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 1zbl_1_B DATA FIRST_RESID 61 DATA SEQUENCE EEIIWESLSV DVGSQGNPGI VEYKGVDTKT GEVLFEREPI PIGTNNMGEF DATA SEQUENCE LAIVHGLRYL KERNSRKPIY SDSQTAIKWV KDKKAKSTLV RNEETALIWK DATA SEQUENCE LVDEAEEWLN THTYETPILK WQTDKWGEIK ANY 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 61 E HA 0.000 nan 4.350 nan 0.000 0.291 61 E C 0.000 176.724 176.600 0.207 0.000 1.382 61 E CA 0.000 56.516 56.400 0.193 0.000 0.976 61 E CB 0.000 29.851 29.700 0.252 0.000 0.812 62 E N 1.274 121.526 120.200 0.087 0.000 2.216 62 E HA 0.360 4.712 4.350 0.003 0.000 0.279 62 E C -0.375 176.072 176.600 -0.256 0.000 0.997 62 E CA -0.514 55.857 56.400 -0.049 0.000 0.817 62 E CB 1.503 31.204 29.700 0.002 0.000 1.096 62 E HN 0.268 nan 8.360 nan 0.000 0.393 63 I N 3.682 123.846 120.570 -0.677 0.000 2.618 63 I HA -0.041 4.131 4.170 0.003 0.000 0.284 63 I C 0.152 175.894 176.117 -0.625 0.000 1.146 63 I CA -0.109 60.528 61.300 -1.105 0.000 1.425 63 I CB 0.408 37.330 38.000 -1.798 0.000 1.383 63 I HN 0.348 nan 8.210 nan 0.000 0.562 64 I N 7.071 127.498 120.570 -0.238 0.000 2.260 64 I HA -0.010 4.162 4.170 0.003 0.000 0.297 64 I C 0.484 176.590 176.117 -0.018 0.000 1.143 64 I CA -0.135 61.154 61.300 -0.018 0.000 1.271 64 I CB -0.307 37.750 38.000 0.095 0.000 1.461 64 I HN 0.775 nan 8.210 nan 0.000 0.530 65 W N 3.152 124.496 121.300 0.073 0.000 2.392 65 W HA -0.081 4.580 4.660 0.002 0.000 0.279 65 W C 1.345 177.909 176.519 0.076 0.000 1.225 65 W CA 0.189 57.570 57.345 0.061 0.000 1.233 65 W CB -0.071 29.393 29.460 0.006 0.000 1.122 65 W HN 0.451 nan 8.180 nan 0.000 0.561 66 E N 1.712 122.062 120.200 0.249 0.000 1.999 66 E HA 0.119 4.470 4.350 0.003 0.000 0.296 66 E C -0.118 176.561 176.600 0.132 0.000 1.187 66 E CA -0.056 56.444 56.400 0.167 0.000 1.229 66 E CB -0.443 29.332 29.700 0.126 0.000 1.131 66 E HN 0.042 nan 8.360 nan 0.000 0.478 67 S N 1.571 117.358 115.700 0.145 0.000 2.636 67 S HA 0.454 4.926 4.470 0.003 0.000 0.268 67 S C -1.326 173.341 174.600 0.112 0.000 1.159 67 S CA -1.105 57.164 58.200 0.116 0.000 0.815 67 S CB 1.213 64.489 63.200 0.125 0.000 1.130 67 S HN 0.186 nan 8.310 nan 0.000 0.471 68 L N 1.266 122.541 121.223 0.086 0.000 2.317 68 L HA 0.820 5.161 4.340 0.003 0.000 0.281 68 L C -0.744 176.145 176.870 0.032 0.000 1.024 68 L CA 0.115 54.983 54.840 0.047 0.000 0.810 68 L CB 1.851 43.956 42.059 0.077 0.000 1.240 68 L HN 0.812 nan 8.230 nan 0.000 0.427 69 S N 3.972 119.631 115.700 -0.067 0.000 2.478 69 S HA 0.731 5.202 4.470 0.003 0.000 0.312 69 S C -0.728 173.763 174.600 -0.181 0.000 1.094 69 S CA -0.591 57.540 58.200 -0.115 0.000 1.081 69 S CB 1.414 64.450 63.200 -0.273 0.000 1.007 69 S HN 0.634 nan 8.310 nan 0.000 0.475 70 V N 0.647 120.495 119.914 -0.110 0.000 2.815 70 V HA 0.928 5.049 4.120 0.003 0.000 0.314 70 V C -0.912 175.144 176.094 -0.063 0.000 1.064 70 V CA -0.737 61.505 62.300 -0.097 0.000 0.952 70 V CB 2.024 33.840 31.823 -0.011 0.000 1.020 70 V HN 0.717 nan 8.190 nan 0.000 0.439 71 D N 0.650 121.052 120.400 0.003 0.000 2.654 71 D HA 0.553 5.194 4.640 0.003 0.000 0.231 71 D C -1.546 174.896 176.300 0.236 0.000 1.239 71 D CA -0.250 53.795 54.000 0.076 0.000 0.790 71 D CB 2.530 43.356 40.800 0.043 0.000 1.480 71 D HN 0.714 nan 8.370 nan 0.000 0.442 72 V N 1.012 121.022 119.914 0.160 0.000 2.713 72 V HA 0.964 5.086 4.120 0.003 0.000 0.307 72 V C 0.066 176.121 176.094 -0.065 0.000 1.052 72 V CA 0.145 62.505 62.300 0.100 0.000 0.967 72 V CB 1.531 33.378 31.823 0.041 0.000 1.019 72 V HN 0.640 nan 8.190 nan 0.000 0.459 73 G N 2.840 111.368 108.800 -0.453 0.000 2.638 73 G HA2 0.689 4.651 3.960 0.003 0.000 0.302 73 G HA3 0.689 4.651 3.960 0.003 0.000 0.302 73 G C -0.911 173.752 174.900 -0.394 0.000 1.365 73 G CA 0.145 44.841 45.100 -0.674 0.000 0.987 73 G HN 1.314 nan 8.290 nan 0.000 0.495 74 S N 0.347 115.910 115.700 -0.229 0.000 2.671 74 S HA 0.678 5.149 4.470 0.003 0.000 0.277 74 S C -1.198 173.343 174.600 -0.099 0.000 1.165 74 S CA -0.729 57.384 58.200 -0.146 0.000 0.822 74 S CB 2.250 65.395 63.200 -0.092 0.000 1.150 74 S HN 0.702 nan 8.310 nan 0.000 0.479 75 Q N 0.807 120.563 119.800 -0.072 0.000 2.616 75 Q HA 0.521 4.863 4.340 0.003 0.000 0.250 75 Q C -0.207 175.773 176.000 -0.034 0.000 0.991 75 Q CA 0.198 55.972 55.803 -0.048 0.000 0.707 75 Q CB 0.528 29.239 28.738 -0.045 0.000 1.247 75 Q HN 1.758 nan 8.270 nan 0.000 0.491 76 G N 2.742 111.525 108.800 -0.028 0.000 2.663 76 G HA2 -0.200 3.762 3.960 0.003 0.000 0.686 76 G HA3 -0.200 3.762 3.960 0.003 0.000 0.686 76 G C -1.196 173.693 174.900 -0.019 0.000 1.246 76 G CA -0.597 44.492 45.100 -0.018 0.000 0.795 76 G HN 0.608 nan 8.290 nan 0.000 0.627 77 N N 0.870 119.564 118.700 -0.011 0.000 2.629 77 N HA 0.607 5.348 4.740 0.003 0.000 0.277 77 N C -2.077 173.433 175.510 0.001 0.000 1.188 77 N CA -0.959 52.085 53.050 -0.009 0.000 0.835 77 N CB 1.243 39.722 38.487 -0.012 0.000 1.420 77 N HN 0.582 nan 8.380 nan 0.000 0.542 78 P HA 0.599 nan 4.420 nan 0.000 0.270 78 P C 0.201 177.498 177.300 -0.005 0.000 1.223 78 P CA -0.231 62.870 63.100 0.001 0.000 0.785 78 P CB 0.941 32.648 31.700 0.012 0.000 0.923 79 G N -0.396 108.396 108.800 -0.013 0.000 2.364 79 G HA2 0.311 4.272 3.960 0.003 0.000 0.286 79 G HA3 0.311 4.272 3.960 0.003 0.000 0.286 79 G C -1.316 173.569 174.900 -0.025 0.000 1.241 79 G CA -0.892 44.198 45.100 -0.017 0.000 0.887 79 G HN 0.472 nan 8.290 nan 0.000 0.484 80 I N 1.291 121.841 120.570 -0.034 0.000 2.517 80 I HA 0.405 4.576 4.170 0.003 0.000 0.285 80 I C 0.421 176.498 176.117 -0.066 0.000 1.106 80 I CA -0.265 61.008 61.300 -0.045 0.000 1.402 80 I CB 1.115 39.086 38.000 -0.047 0.000 1.399 80 I HN 0.369 nan 8.210 nan 0.000 0.535 81 V N 6.875 126.751 119.914 -0.063 0.000 2.680 81 V HA 0.720 4.842 4.120 0.003 0.000 0.309 81 V C -0.667 175.368 176.094 -0.099 0.000 1.052 81 V CA -0.133 62.121 62.300 -0.077 0.000 0.908 81 V CB 1.962 33.769 31.823 -0.027 0.000 1.001 81 V HN 0.936 nan 8.190 nan 0.000 0.431 82 E N 5.084 125.186 120.200 -0.163 0.000 2.433 82 E HA 0.702 5.054 4.350 0.003 0.000 0.278 82 E C -1.973 174.532 176.600 -0.158 0.000 0.976 82 E CA -0.888 55.379 56.400 -0.222 0.000 0.793 82 E CB 2.441 31.981 29.700 -0.267 0.000 1.311 82 E HN 1.117 nan 8.360 nan 0.000 0.460 83 Y N -1.031 119.241 120.300 -0.048 0.000 2.624 83 Y HA 0.673 5.224 4.550 0.003 0.000 0.334 83 Y C -1.578 174.408 175.900 0.144 0.000 1.155 83 Y CA -1.100 57.050 58.100 0.083 0.000 1.046 83 Y CB 1.369 39.851 38.460 0.036 0.000 1.316 83 Y HN 0.893 nan 8.280 nan 0.000 0.457 84 K N 0.768 121.388 120.400 0.367 0.000 2.533 84 K HA 0.887 5.208 4.320 0.003 0.000 0.272 84 K C -1.344 175.044 176.600 -0.354 0.000 0.985 84 K CA -1.067 55.207 56.287 -0.021 0.000 0.876 84 K CB 2.343 34.750 32.500 -0.155 0.000 1.452 84 K HN 1.252 nan 8.250 nan 0.000 0.439 85 G N 0.792 108.922 108.800 -1.118 0.000 2.590 85 G HA2 0.592 4.553 3.960 0.003 0.000 0.310 85 G HA3 0.592 4.553 3.960 0.003 0.000 0.310 85 G C -0.869 173.493 174.900 -0.897 0.000 1.347 85 G CA -0.646 43.672 45.100 -1.302 0.000 0.963 85 G HN 0.736 nan 8.290 nan 0.000 0.494 86 V N -0.357 119.245 119.914 -0.520 0.000 3.141 86 V HA 0.774 4.896 4.120 0.003 0.000 0.312 86 V C -0.703 175.261 176.094 -0.218 0.000 1.157 86 V CA -1.319 60.773 62.300 -0.348 0.000 1.041 86 V CB 2.004 33.655 31.823 -0.285 0.000 1.071 86 V HN 0.636 nan 8.190 nan 0.000 0.441 87 D N 0.880 121.202 120.400 -0.130 0.000 2.348 87 D HA 0.341 4.982 4.640 0.003 0.000 0.253 87 D C 1.219 177.506 176.300 -0.022 0.000 1.161 87 D CA 0.557 54.533 54.000 -0.039 0.000 0.876 87 D CB 1.680 42.479 40.800 -0.001 0.000 1.160 87 D HN 0.725 nan 8.370 nan 0.000 0.459 88 T N 2.827 117.395 114.554 0.023 0.000 2.720 88 T HA -0.196 4.156 4.350 0.003 0.000 0.268 88 T C 1.620 176.448 174.700 0.214 0.000 1.037 88 T CA 1.212 63.334 62.100 0.037 0.000 1.144 88 T CB -0.122 68.785 68.868 0.065 0.000 0.864 88 T HN 0.314 nan 8.240 nan 0.000 0.444 89 K N 1.097 121.656 120.400 0.266 0.000 2.025 89 K HA -0.063 4.258 4.320 0.003 0.000 0.207 89 K C 2.475 179.131 176.600 0.095 0.000 1.049 89 K CA 1.975 58.425 56.287 0.272 0.000 0.933 89 K CB -0.641 31.962 32.500 0.171 0.000 0.714 89 K HN 0.508 nan 8.250 nan 0.000 0.438 90 T N -4.647 109.934 114.554 0.045 0.000 3.023 90 T HA 0.243 4.594 4.350 0.003 0.000 0.249 90 T C 1.414 176.100 174.700 -0.024 0.000 1.050 90 T CA 0.596 62.694 62.100 -0.003 0.000 1.088 90 T CB 0.225 69.087 68.868 -0.011 0.000 0.946 90 T HN 0.342 nan 8.240 nan 0.000 0.480 91 G N 1.418 110.196 108.800 -0.037 0.000 2.176 91 G HA2 -0.264 3.698 3.960 0.003 0.000 0.253 91 G HA3 -0.264 3.698 3.960 0.003 0.000 0.253 91 G C -0.154 174.680 174.900 -0.109 0.000 0.979 91 G CA 0.227 45.275 45.100 -0.087 0.000 0.641 91 G HN 0.866 nan 8.290 nan 0.000 0.530 92 E N 0.571 120.722 120.200 -0.083 0.000 2.465 92 E HA 0.295 4.647 4.350 0.003 0.000 0.260 92 E C 0.526 177.043 176.600 -0.138 0.000 0.980 92 E CA -0.252 56.097 56.400 -0.086 0.000 0.927 92 E CB 0.526 30.197 29.700 -0.048 0.000 0.934 92 E HN 0.163 nan 8.360 nan 0.000 0.459 93 V N 7.364 127.187 119.914 -0.152 0.000 2.439 93 V HA -0.019 4.103 4.120 0.003 0.000 0.271 93 V C 1.165 177.140 176.094 -0.199 0.000 1.040 93 V CA 0.201 62.370 62.300 -0.218 0.000 1.002 93 V CB 0.714 32.422 31.823 -0.191 0.000 1.000 93 V HN 0.702 nan 8.190 nan 0.000 0.477 94 L N 5.497 126.525 121.223 -0.326 0.000 2.463 94 L HA 0.360 4.702 4.340 0.003 0.000 0.219 94 L C 0.217 176.980 176.870 -0.179 0.000 1.088 94 L CA 0.544 55.230 54.840 -0.257 0.000 0.849 94 L CB -0.014 41.817 42.059 -0.379 0.000 1.012 94 L HN 0.713 nan 8.230 nan 0.000 0.468 95 F N -1.536 118.257 119.950 -0.261 0.000 2.690 95 F HA 0.634 5.163 4.527 0.003 0.000 0.311 95 F C -1.022 174.643 175.800 -0.226 0.000 1.111 95 F CA -1.463 56.410 58.000 -0.211 0.000 1.003 95 F CB 1.022 39.894 39.000 -0.213 0.000 1.283 95 F HN -0.169 nan 8.300 nan 0.000 0.442 96 E N 2.403 122.622 120.200 0.032 0.000 2.278 96 E HA 0.507 4.859 4.350 0.003 0.000 0.272 96 E C -1.449 175.041 176.600 -0.185 0.000 0.890 96 E CA -1.000 55.348 56.400 -0.086 0.000 0.770 96 E CB 1.655 31.308 29.700 -0.080 0.000 1.212 96 E HN 0.779 nan 8.360 nan 0.000 0.415 97 R N 3.021 123.246 120.500 -0.458 0.000 2.438 97 R HA 0.128 4.470 4.340 0.003 0.000 0.287 97 R C -0.450 175.664 176.300 -0.310 0.000 1.077 97 R CA -0.163 55.612 56.100 -0.542 0.000 1.034 97 R CB 0.779 30.337 30.300 -1.237 0.000 0.993 97 R HN 0.606 nan 8.270 nan 0.000 0.459 98 E N 5.349 125.437 120.200 -0.185 0.000 2.414 98 E HA 0.088 4.440 4.350 0.003 0.000 0.263 98 E C -1.952 174.575 176.600 -0.122 0.000 1.000 98 E CA -1.728 54.603 56.400 -0.114 0.000 0.914 98 E CB 0.503 30.164 29.700 -0.066 0.000 0.948 98 E HN 0.454 nan 8.360 nan 0.000 0.444 99 P HA -0.083 nan 4.420 nan 0.000 0.260 99 P C -0.978 176.285 177.300 -0.062 0.000 1.172 99 P CA 0.524 63.569 63.100 -0.091 0.000 0.760 99 P CB 0.243 31.899 31.700 -0.072 0.000 0.773 100 I N 7.455 127.992 120.570 -0.055 0.000 2.353 100 I HA 0.231 4.403 4.170 0.003 0.000 0.293 100 I C -1.342 174.762 176.117 -0.022 0.000 0.992 100 I CA -2.244 59.041 61.300 -0.025 0.000 1.268 100 I CB 1.105 39.101 38.000 -0.008 0.000 1.387 100 I HN 0.324 nan 8.210 nan 0.000 0.478 101 P HA -0.106 nan 4.420 nan 0.000 0.214 101 P C -0.157 177.140 177.300 -0.005 0.000 1.169 101 P CA 1.564 64.660 63.100 -0.005 0.000 0.908 101 P CB 0.223 31.926 31.700 0.006 0.000 0.791 102 I N -2.004 118.568 120.570 0.003 0.000 2.533 102 I HA 0.623 4.795 4.170 0.003 0.000 0.290 102 I C 0.438 176.548 176.117 -0.013 0.000 1.056 102 I CA -0.467 60.834 61.300 0.002 0.000 1.057 102 I CB 1.309 39.322 38.000 0.022 0.000 1.240 102 I HN 0.038 nan 8.210 nan 0.000 0.423 103 G N 3.200 111.984 108.800 -0.027 0.000 2.451 103 G HA2 0.556 4.518 3.960 0.003 0.000 0.292 103 G HA3 0.556 4.518 3.960 0.003 0.000 0.292 103 G C -0.997 173.877 174.900 -0.043 0.000 1.427 103 G CA -0.378 44.687 45.100 -0.060 0.000 0.792 103 G HN 0.668 nan 8.290 nan 0.000 0.498 104 T N -1.579 112.945 114.554 -0.050 0.000 2.944 104 T HA 0.421 4.772 4.350 0.003 0.000 0.284 104 T C 1.630 176.323 174.700 -0.012 0.000 1.010 104 T CA 0.181 62.270 62.100 -0.019 0.000 1.025 104 T CB 1.600 70.470 68.868 0.003 0.000 1.079 104 T HN 0.736 nan 8.240 nan 0.000 0.516 105 N N 2.382 121.072 118.700 -0.017 0.000 2.043 105 N HA -0.217 4.525 4.740 0.003 0.000 0.193 105 N C 1.162 176.653 175.510 -0.031 0.000 1.037 105 N CA 1.656 54.690 53.050 -0.027 0.000 0.851 105 N CB -1.176 37.290 38.487 -0.036 0.000 1.027 105 N HN 0.633 nan 8.380 nan 0.000 0.422 106 N N 0.731 119.396 118.700 -0.059 0.000 2.166 106 N HA -0.063 4.678 4.740 0.003 0.000 0.186 106 N C 1.872 177.403 175.510 0.036 0.000 1.019 106 N CA 1.033 53.992 53.050 -0.152 0.000 0.856 106 N CB -0.301 37.975 38.487 -0.350 0.000 0.993 106 N HN 0.410 nan 8.380 nan 0.000 0.426 107 M N 0.124 119.810 119.600 0.144 0.000 2.132 107 M HA -0.041 4.441 4.480 0.003 0.000 0.263 107 M C 2.238 178.636 176.300 0.163 0.000 1.065 107 M CA 1.535 56.949 55.300 0.190 0.000 1.122 107 M CB -0.446 32.133 32.600 -0.035 0.000 1.365 107 M HN 0.163 nan 8.290 nan 0.000 0.411 108 G N -0.239 108.612 108.800 0.085 0.000 2.422 108 G HA2 -0.157 3.804 3.960 0.003 0.000 0.218 108 G HA3 -0.157 3.804 3.960 0.003 0.000 0.218 108 G C 1.425 176.326 174.900 0.002 0.000 1.140 108 G CA 0.491 45.648 45.100 0.095 0.000 0.775 108 G HN 0.369 nan 8.290 nan 0.000 0.545 109 E N 0.073 120.276 120.200 0.005 0.000 2.072 109 E HA -0.098 4.254 4.350 0.003 0.000 0.191 109 E C 2.076 178.653 176.600 -0.038 0.000 0.985 109 E CA 0.544 56.921 56.400 -0.038 0.000 0.801 109 E CB -0.346 29.318 29.700 -0.061 0.000 0.750 109 E HN 0.476 nan 8.360 nan 0.000 0.452 110 F N 1.616 121.520 119.950 -0.077 0.000 2.075 110 F HA -0.202 4.327 4.527 0.002 0.000 0.297 110 F C 2.159 177.899 175.800 -0.100 0.000 1.113 110 F CA 1.135 59.144 58.000 0.014 0.000 1.218 110 F CB -0.334 38.835 39.000 0.281 0.000 0.984 110 F HN -0.090 nan 8.300 nan 0.000 0.472 111 L N 0.436 121.571 121.223 -0.145 0.000 2.191 111 L HA -0.148 4.193 4.340 0.003 0.000 0.212 111 L C 2.649 179.036 176.870 -0.805 0.000 1.103 111 L CA 1.556 56.152 54.840 -0.406 0.000 0.769 111 L CB -1.284 40.684 42.059 -0.151 0.000 0.908 111 L HN 0.292 nan 8.230 nan 0.000 0.438 112 A N -0.539 121.736 122.820 -0.908 0.000 1.930 112 A HA -0.110 4.212 4.320 0.003 0.000 0.217 112 A C 2.270 179.656 177.584 -0.330 0.000 1.175 112 A CA 1.425 52.962 52.037 -0.833 0.000 0.627 112 A CB -0.552 18.179 19.000 -0.449 0.000 0.815 112 A HN 0.370 nan 8.150 nan 0.000 0.443 113 I N -0.736 119.643 120.570 -0.318 0.000 2.233 113 I HA -0.157 4.014 4.170 0.003 0.000 0.243 113 I C 2.319 178.227 176.117 -0.348 0.000 1.093 113 I CA 0.839 61.995 61.300 -0.239 0.000 1.380 113 I CB -0.342 37.539 38.000 -0.198 0.000 1.067 113 I HN 0.121 nan 8.210 nan 0.000 0.413 114 V N 0.591 120.192 119.914 -0.522 0.000 2.287 114 V HA -0.361 3.760 4.120 0.003 0.000 0.248 114 V C 2.493 178.207 176.094 -0.634 0.000 1.053 114 V CA 2.440 64.375 62.300 -0.607 0.000 1.027 114 V CB -0.954 30.469 31.823 -0.667 0.000 0.646 114 V HN 0.497 nan 8.190 nan 0.000 0.447 115 H N 0.233 118.932 119.070 -0.617 0.000 2.352 115 H HA -0.116 4.441 4.556 0.002 0.000 0.299 115 H C 2.252 177.169 175.328 -0.685 0.000 1.097 115 H CA 1.878 57.532 56.048 -0.656 0.000 1.311 115 H CB -0.462 28.958 29.762 -0.570 0.000 1.377 115 H HN 0.395 nan 8.280 nan 0.000 0.504 116 G N 0.435 109.094 108.800 -0.234 0.000 2.446 116 G HA2 -0.282 3.679 3.960 0.003 0.000 0.217 116 G HA3 -0.282 3.679 3.960 0.003 0.000 0.217 116 G C 1.704 176.551 174.900 -0.089 0.000 1.168 116 G CA 1.070 46.179 45.100 0.015 0.000 0.771 116 G HN 0.373 nan 8.290 nan 0.000 0.551 117 L N -0.004 121.051 121.223 -0.279 0.000 1.990 117 L HA -0.129 4.213 4.340 0.003 0.000 0.213 117 L C 3.220 179.900 176.870 -0.317 0.000 1.072 117 L CA 1.646 56.292 54.840 -0.324 0.000 0.755 117 L CB -0.289 41.444 42.059 -0.543 0.000 0.889 117 L HN 0.150 nan 8.230 nan 0.000 0.432 118 R N -1.537 118.556 120.500 -0.679 0.000 2.081 118 R HA -0.235 4.107 4.340 0.003 0.000 0.235 118 R C 2.315 178.465 176.300 -0.249 0.000 1.131 118 R CA 1.901 57.650 56.100 -0.584 0.000 0.960 118 R CB -0.777 28.932 30.300 -0.984 0.000 0.856 118 R HN 0.327 nan 8.270 nan 0.000 0.436 119 Y N 1.674 121.747 120.300 -0.380 0.000 2.165 119 Y HA -0.187 4.365 4.550 0.002 0.000 0.286 119 Y C 2.012 177.889 175.900 -0.038 0.000 1.155 119 Y CA 1.490 59.478 58.100 -0.187 0.000 1.164 119 Y CB -0.135 38.248 38.460 -0.127 0.000 0.978 119 Y HN -0.043 nan 8.280 nan 0.000 0.513 120 L N -0.082 121.189 121.223 0.079 0.000 2.109 120 L HA -0.168 4.174 4.340 0.003 0.000 0.207 120 L C 2.553 179.427 176.870 0.006 0.000 1.086 120 L CA 1.453 56.324 54.840 0.052 0.000 0.760 120 L CB -0.521 41.607 42.059 0.114 0.000 0.910 120 L HN 0.118 nan 8.230 nan 0.000 0.437 121 K N 0.112 120.537 120.400 0.043 0.000 2.057 121 K HA -0.189 4.133 4.320 0.003 0.000 0.207 121 K C 1.994 178.618 176.600 0.040 0.000 1.049 121 K CA 1.154 57.499 56.287 0.096 0.000 0.931 121 K CB 0.149 32.788 32.500 0.231 0.000 0.714 121 K HN 0.128 nan 8.250 nan 0.000 0.440 122 E N 0.426 120.610 120.200 -0.025 0.000 2.268 122 E HA -0.135 4.217 4.350 0.003 0.000 0.195 122 E C 1.299 177.842 176.600 -0.096 0.000 0.995 122 E CA 1.002 57.367 56.400 -0.060 0.000 0.836 122 E CB 0.122 29.751 29.700 -0.118 0.000 0.763 122 E HN 0.281 nan 8.360 nan 0.000 0.491 123 R N 0.540 120.957 120.500 -0.138 0.000 2.468 123 R HA 0.138 4.479 4.340 0.003 0.000 0.280 123 R C -0.131 176.141 176.300 -0.046 0.000 0.963 123 R CA -0.141 55.887 56.100 -0.119 0.000 1.083 123 R CB 0.234 30.413 30.300 -0.202 0.000 1.200 123 R HN 0.021 nan 8.270 nan 0.000 0.541 124 N N 1.048 119.738 118.700 -0.016 0.000 2.727 124 N HA -0.176 4.566 4.740 0.003 0.000 0.249 124 N C -0.763 174.760 175.510 0.022 0.000 1.048 124 N CA 1.140 54.199 53.050 0.014 0.000 0.714 124 N CB -1.065 37.429 38.487 0.012 0.000 0.959 124 N HN 0.160 nan 8.380 nan 0.000 0.544 125 S N -0.545 115.171 115.700 0.027 0.000 2.489 125 S HA 0.445 4.917 4.470 0.003 0.000 0.291 125 S C 1.052 175.689 174.600 0.062 0.000 1.151 125 S CA -0.683 57.544 58.200 0.044 0.000 1.082 125 S CB 1.232 64.463 63.200 0.052 0.000 1.019 125 S HN 0.267 nan 8.310 nan 0.000 0.492 126 R N 2.377 122.913 120.500 0.059 0.000 2.427 126 R HA 0.193 4.534 4.340 0.003 0.000 0.262 126 R C -0.025 176.310 176.300 0.059 0.000 0.943 126 R CA -0.151 55.987 56.100 0.063 0.000 1.081 126 R CB 0.235 30.567 30.300 0.054 0.000 1.166 126 R HN 0.484 nan 8.270 nan 0.000 0.534 127 K N 2.572 123.010 120.400 0.063 0.000 2.436 127 K HA 0.072 4.393 4.320 0.003 0.000 0.275 127 K C -2.089 174.532 176.600 0.034 0.000 0.999 127 K CA -1.183 55.138 56.287 0.055 0.000 0.980 127 K CB 0.355 32.901 32.500 0.076 0.000 0.919 127 K HN -0.057 nan 8.250 nan 0.000 0.484 128 P HA 0.189 nan 4.420 nan 0.000 0.277 128 P C -0.565 176.675 177.300 -0.100 0.000 1.271 128 P CA -0.190 62.867 63.100 -0.071 0.000 0.795 128 P CB 0.796 32.405 31.700 -0.151 0.000 1.101 129 I N 0.316 120.808 120.570 -0.130 0.000 2.474 129 I HA 0.318 4.490 4.170 0.003 0.000 0.294 129 I C -0.327 175.700 176.117 -0.149 0.000 1.005 129 I CA -0.920 60.329 61.300 -0.084 0.000 1.113 129 I CB 1.366 39.350 38.000 -0.026 0.000 1.289 129 I HN 0.282 nan 8.210 nan 0.000 0.436 130 Y N 3.829 124.158 120.300 0.049 0.000 2.341 130 Y HA 0.458 5.010 4.550 0.003 0.000 0.337 130 Y C 0.334 176.258 175.900 0.040 0.000 1.014 130 Y CA -0.193 57.968 58.100 0.102 0.000 1.111 130 Y CB 2.028 40.579 38.460 0.153 0.000 1.194 130 Y HN 0.475 nan 8.280 nan 0.000 0.462 131 S N 1.517 117.380 115.700 0.272 0.000 2.548 131 S HA 0.212 4.683 4.470 0.003 0.000 0.276 131 S C -0.307 174.411 174.600 0.197 0.000 1.129 131 S CA -0.895 57.391 58.200 0.143 0.000 0.931 131 S CB 0.856 64.095 63.200 0.064 0.000 1.068 131 S HN 0.772 nan 8.310 nan 0.000 0.480 132 D N 2.102 122.588 120.400 0.144 0.000 2.339 132 D HA 0.114 4.755 4.640 0.003 0.000 0.217 132 D C 0.516 176.853 176.300 0.061 0.000 1.050 132 D CA 0.032 54.128 54.000 0.159 0.000 0.856 132 D CB 0.108 41.012 40.800 0.174 0.000 0.922 132 D HN 0.249 nan 8.370 nan 0.000 0.518 133 S N 0.417 116.130 115.700 0.022 0.000 2.400 133 S HA 0.059 4.531 4.470 0.003 0.000 0.295 133 S C 1.052 175.613 174.600 -0.064 0.000 1.113 133 S CA -0.595 57.578 58.200 -0.044 0.000 1.064 133 S CB 0.902 64.051 63.200 -0.086 0.000 0.990 133 S HN 0.273 nan 8.310 nan 0.000 0.502 134 Q N 3.646 123.403 119.800 -0.071 0.000 2.096 134 Q HA -0.138 4.204 4.340 0.003 0.000 0.204 134 Q C 1.472 177.391 176.000 -0.136 0.000 0.982 134 Q CA 2.264 58.024 55.803 -0.071 0.000 0.850 134 Q CB -0.338 28.363 28.738 -0.063 0.000 0.901 134 Q HN 0.813 nan 8.270 nan 0.000 0.422 135 T N 0.423 114.826 114.554 -0.251 0.000 2.737 135 T HA -0.087 4.264 4.350 0.003 0.000 0.265 135 T C 1.773 176.067 174.700 -0.676 0.000 1.038 135 T CA 1.256 63.054 62.100 -0.505 0.000 1.144 135 T CB -0.382 68.078 68.868 -0.681 0.000 0.866 135 T HN 0.479 nan 8.240 nan 0.000 0.434 136 A N 1.064 123.609 122.820 -0.459 0.000 1.933 136 A HA 0.006 4.327 4.320 0.003 0.000 0.218 136 A C 2.278 179.898 177.584 0.060 0.000 1.175 136 A CA 1.093 53.033 52.037 -0.161 0.000 0.628 136 A CB -0.778 18.188 19.000 -0.057 0.000 0.814 136 A HN 0.525 nan 8.150 nan 0.000 0.444 137 I N -0.448 120.125 120.570 0.006 0.000 2.226 137 I HA -0.279 3.893 4.170 0.003 0.000 0.245 137 I C 2.581 178.772 176.117 0.124 0.000 1.100 137 I CA 1.921 63.261 61.300 0.067 0.000 1.374 137 I CB -0.257 37.770 38.000 0.044 0.000 1.057 137 I HN 0.404 nan 8.210 nan 0.000 0.413 138 K N 0.410 120.868 120.400 0.097 0.000 2.057 138 K HA -0.207 4.114 4.320 0.003 0.000 0.206 138 K C 2.160 178.962 176.600 0.337 0.000 1.050 138 K CA 1.447 57.836 56.287 0.169 0.000 0.935 138 K CB -0.155 32.422 32.500 0.129 0.000 0.715 138 K HN 0.189 nan 8.250 nan 0.000 0.439 139 W N 1.064 122.448 121.300 0.141 0.000 2.338 139 W HA -0.160 4.502 4.660 0.003 0.000 0.304 139 W C 2.138 178.855 176.519 0.330 0.000 1.212 139 W CA 0.516 57.962 57.345 0.168 0.000 1.264 139 W CB -1.076 28.443 29.460 0.097 0.000 1.142 139 W HN -0.085 nan 8.180 nan 0.000 0.512 140 V N 0.557 120.825 119.914 0.589 0.000 2.427 140 V HA -0.294 3.827 4.120 0.003 0.000 0.248 140 V C 2.418 178.712 176.094 0.332 0.000 1.051 140 V CA 2.205 64.751 62.300 0.411 0.000 1.048 140 V CB -0.873 31.061 31.823 0.185 0.000 0.666 140 V HN 0.150 nan 8.190 nan 0.000 0.456 141 K N 0.371 120.936 120.400 0.276 0.000 2.032 141 K HA -0.229 4.093 4.320 0.003 0.000 0.209 141 K C 1.471 178.194 176.600 0.204 0.000 1.048 141 K CA 2.058 58.476 56.287 0.219 0.000 0.927 141 K CB -0.224 32.378 32.500 0.171 0.000 0.712 141 K HN 0.481 nan 8.250 nan 0.000 0.441 142 D N 0.815 121.342 120.400 0.213 0.000 2.349 142 D HA -0.023 4.618 4.640 0.003 0.000 0.224 142 D C -0.192 176.213 176.300 0.175 0.000 1.029 142 D CA 0.308 54.406 54.000 0.163 0.000 0.879 142 D CB 0.234 41.118 40.800 0.140 0.000 0.906 142 D HN 0.234 nan 8.370 nan 0.000 0.528 143 K N -0.109 120.443 120.400 0.254 0.000 3.016 143 K HA -0.250 4.072 4.320 0.003 0.000 0.262 143 K C 0.065 176.798 176.600 0.222 0.000 1.043 143 K CA 0.615 57.073 56.287 0.286 0.000 0.761 143 K CB -1.094 31.545 32.500 0.231 0.000 1.230 143 K HN 0.062 nan 8.250 nan 0.000 0.485 144 K N 0.439 120.930 120.400 0.151 0.000 2.687 144 K HA 0.448 4.769 4.320 0.003 0.000 0.249 144 K C -1.192 175.166 176.600 -0.404 0.000 0.994 144 K CA -0.103 56.147 56.287 -0.062 0.000 0.913 144 K CB 1.558 34.026 32.500 -0.054 0.000 1.202 144 K HN 0.178 nan 8.250 nan 0.000 0.460 145 A N 3.957 126.311 122.820 -0.776 0.000 2.396 145 A HA 0.368 4.690 4.320 0.003 0.000 0.279 145 A C -0.342 176.366 177.584 -1.461 0.000 1.165 145 A CA -0.255 50.780 52.037 -1.670 0.000 0.824 145 A CB 0.141 18.083 19.000 -1.764 0.000 1.100 145 A HN 0.574 nan 8.150 nan 0.000 0.516 146 K N 2.556 121.778 120.400 -1.964 0.000 2.457 146 K HA 0.298 4.619 4.320 0.003 0.000 0.226 146 K C -0.033 176.263 176.600 -0.507 0.000 1.114 146 K CA 0.099 55.907 56.287 -0.798 0.000 1.089 146 K CB 0.085 32.377 32.500 -0.347 0.000 1.739 146 K HN 0.554 nan 8.250 nan 0.000 0.473 147 S N 0.387 115.825 115.700 -0.438 0.000 2.585 147 S HA 0.195 4.667 4.470 0.003 0.000 0.277 147 S C 1.088 175.775 174.600 0.146 0.000 1.241 147 S CA -0.299 57.863 58.200 -0.064 0.000 1.041 147 S CB 1.004 64.067 63.200 -0.229 0.000 0.987 147 S HN 0.636 nan 8.310 nan 0.000 0.512 148 T N 2.432 117.083 114.554 0.161 0.000 3.057 148 T HA 0.161 4.513 4.350 0.003 0.000 0.254 148 T C 0.759 175.583 174.700 0.207 0.000 1.094 148 T CA -0.232 61.964 62.100 0.161 0.000 1.088 148 T CB -0.344 68.593 68.868 0.115 0.000 0.934 148 T HN 0.426 nan 8.240 nan 0.000 0.497 149 L N 3.427 124.781 121.223 0.218 0.000 2.678 149 L HA 0.155 4.496 4.340 0.003 0.000 0.285 149 L C 0.508 177.623 176.870 0.408 0.000 1.233 149 L CA -0.038 54.945 54.840 0.239 0.000 0.920 149 L CB 0.059 42.179 42.059 0.101 0.000 1.176 149 L HN 0.194 nan 8.230 nan 0.000 0.495 150 V N 7.507 127.572 119.914 0.251 0.000 2.788 150 V HA 0.065 4.186 4.120 0.003 0.000 0.307 150 V C 0.747 176.981 176.094 0.233 0.000 1.069 150 V CA -0.021 62.388 62.300 0.182 0.000 1.173 150 V CB 0.189 32.074 31.823 0.102 0.000 0.925 150 V HN 0.838 nan 8.190 nan 0.000 0.492 151 R N 5.313 125.823 120.500 0.017 0.000 2.202 151 R HA 0.476 4.818 4.340 0.003 0.000 0.334 151 R C -0.390 175.884 176.300 -0.043 0.000 1.036 151 R CA -0.140 55.872 56.100 -0.146 0.000 0.878 151 R CB 0.750 30.774 30.300 -0.460 0.000 1.067 151 R HN 1.042 nan 8.270 nan 0.000 0.457 152 N N 0.251 118.969 118.700 0.030 0.000 3.387 152 N HA -0.015 4.726 4.740 0.003 0.000 0.294 152 N C -0.238 175.303 175.510 0.052 0.000 1.519 152 N CA -0.773 52.292 53.050 0.026 0.000 0.875 152 N CB 0.254 38.758 38.487 0.030 0.000 1.657 152 N HN 0.114 nan 8.380 nan 0.000 0.527 153 E N -0.133 120.089 120.200 0.037 0.000 2.097 153 E HA -0.183 4.169 4.350 0.003 0.000 0.196 153 E C 0.949 177.581 176.600 0.055 0.000 1.000 153 E CA 1.829 58.252 56.400 0.040 0.000 0.804 153 E CB -0.146 29.571 29.700 0.027 0.000 0.740 153 E HN 0.548 nan 8.360 nan 0.000 0.454 154 E N 0.098 120.333 120.200 0.058 0.000 2.051 154 E HA -0.115 4.237 4.350 0.003 0.000 0.192 154 E C 2.034 178.683 176.600 0.082 0.000 0.991 154 E CA 1.855 58.291 56.400 0.060 0.000 0.799 154 E CB -0.799 28.933 29.700 0.053 0.000 0.748 154 E HN 0.497 nan 8.360 nan 0.000 0.449 155 T N -1.999 112.631 114.554 0.127 0.000 3.278 155 T HA 0.498 4.850 4.350 0.003 0.000 0.251 155 T C 1.558 176.413 174.700 0.258 0.000 1.039 155 T CA 0.449 62.659 62.100 0.183 0.000 0.935 155 T CB 0.281 69.310 68.868 0.269 0.000 1.034 155 T HN 0.092 nan 8.240 nan 0.000 0.575 156 A N 1.582 124.507 122.820 0.175 0.000 1.902 156 A HA 0.096 4.418 4.320 0.003 0.000 0.217 156 A C 2.117 179.804 177.584 0.171 0.000 1.181 156 A CA 1.372 53.510 52.037 0.167 0.000 0.623 156 A CB -0.735 18.322 19.000 0.096 0.000 0.818 156 A HN 0.530 nan 8.150 nan 0.000 0.443 157 L N -0.619 120.677 121.223 0.122 0.000 2.027 157 L HA -0.063 4.279 4.340 0.003 0.000 0.206 157 L C 2.173 179.105 176.870 0.103 0.000 1.074 157 L CA 2.021 56.920 54.840 0.098 0.000 0.745 157 L CB -0.598 41.499 42.059 0.063 0.000 0.898 157 L HN 0.359 nan 8.230 nan 0.000 0.433 158 I N -1.441 119.174 120.570 0.074 0.000 2.286 158 I HA -0.264 3.908 4.170 0.003 0.000 0.248 158 I C 2.005 178.120 176.117 -0.004 0.000 1.115 158 I CA 1.487 62.787 61.300 -0.000 0.000 1.392 158 I CB -0.369 37.568 38.000 -0.106 0.000 1.065 158 I HN 0.358 nan 8.210 nan 0.000 0.418 159 W N 1.024 122.350 121.300 0.045 0.000 2.436 159 W HA -0.131 4.530 4.660 0.002 0.000 0.284 159 W C 2.657 179.200 176.519 0.040 0.000 1.225 159 W CA 1.161 58.524 57.345 0.030 0.000 1.271 159 W CB -0.151 29.316 29.460 0.011 0.000 1.114 159 W HN 0.037 nan 8.180 nan 0.000 0.559 160 K N 0.832 121.401 120.400 0.282 0.000 1.978 160 K HA -0.220 4.101 4.320 0.003 0.000 0.214 160 K C 1.822 178.525 176.600 0.171 0.000 1.049 160 K CA 1.831 58.231 56.287 0.189 0.000 0.939 160 K CB -0.783 31.798 32.500 0.134 0.000 0.721 160 K HN 0.146 nan 8.250 nan 0.000 0.441 161 L N 1.017 122.326 121.223 0.143 0.000 2.043 161 L HA -0.230 4.112 4.340 0.003 0.000 0.212 161 L C 2.559 179.527 176.870 0.163 0.000 1.075 161 L CA 1.142 56.062 54.840 0.132 0.000 0.752 161 L CB -0.563 41.569 42.059 0.123 0.000 0.891 161 L HN 0.106 nan 8.230 nan 0.000 0.432 162 V N -0.246 119.770 119.914 0.170 0.000 2.261 162 V HA -0.285 3.836 4.120 0.003 0.000 0.246 162 V C 2.218 178.468 176.094 0.259 0.000 1.047 162 V CA 1.977 64.404 62.300 0.211 0.000 1.015 162 V CB -0.504 31.323 31.823 0.008 0.000 0.642 162 V HN 0.445 nan 8.190 nan 0.000 0.446 163 D N -0.102 120.453 120.400 0.260 0.000 2.104 163 D HA -0.193 4.448 4.640 0.003 0.000 0.194 163 D C 2.184 178.599 176.300 0.192 0.000 0.994 163 D CA 1.513 55.643 54.000 0.217 0.000 0.830 163 D CB -0.214 40.696 40.800 0.183 0.000 0.959 163 D HN 0.580 nan 8.370 nan 0.000 0.452 164 E N 0.780 121.086 120.200 0.176 0.000 2.118 164 E HA -0.146 4.206 4.350 0.003 0.000 0.195 164 E C 2.136 178.850 176.600 0.190 0.000 0.992 164 E CA 0.937 57.434 56.400 0.161 0.000 0.804 164 E CB -0.054 29.721 29.700 0.125 0.000 0.741 164 E HN 0.199 nan 8.360 nan 0.000 0.458 165 A N 1.733 124.666 122.820 0.189 0.000 1.851 165 A HA -0.270 4.052 4.320 0.003 0.000 0.216 165 A C 1.984 179.737 177.584 0.281 0.000 1.195 165 A CA 1.700 53.834 52.037 0.162 0.000 0.622 165 A CB -0.545 18.558 19.000 0.171 0.000 0.831 165 A HN 0.169 nan 8.150 nan 0.000 0.444 166 E N -0.962 119.449 120.200 0.351 0.000 2.118 166 E HA -0.238 4.113 4.350 0.003 0.000 0.195 166 E C 2.073 178.829 176.600 0.260 0.000 0.992 166 E CA 1.281 57.878 56.400 0.328 0.000 0.804 166 E CB -0.099 29.747 29.700 0.243 0.000 0.741 166 E HN 0.656 nan 8.360 nan 0.000 0.458 167 E N 0.438 120.776 120.200 0.231 0.000 2.051 167 E HA -0.207 4.145 4.350 0.003 0.000 0.192 167 E C 1.564 178.310 176.600 0.242 0.000 0.991 167 E CA 1.340 57.857 56.400 0.195 0.000 0.799 167 E CB -0.427 29.374 29.700 0.169 0.000 0.748 167 E HN 0.401 nan 8.360 nan 0.000 0.449 168 W N 0.526 121.873 121.300 0.077 0.000 2.363 168 W HA -0.112 4.549 4.660 0.002 0.000 0.296 168 W C 1.646 178.226 176.519 0.101 0.000 1.212 168 W CA 1.384 58.747 57.345 0.029 0.000 1.260 168 W CB -0.128 29.241 29.460 -0.152 0.000 1.131 168 W HN 0.093 nan 8.180 nan 0.000 0.530 169 L N 0.962 122.494 121.223 0.515 0.000 2.362 169 L HA -0.185 4.156 4.340 0.003 0.000 0.219 169 L C 1.552 178.559 176.870 0.228 0.000 1.134 169 L CA 0.871 55.980 54.840 0.449 0.000 0.807 169 L CB -0.641 41.671 42.059 0.423 0.000 0.927 169 L HN 0.126 nan 8.230 nan 0.000 0.447 170 N N -1.336 117.453 118.700 0.148 0.000 2.294 170 N HA -0.006 4.735 4.740 0.003 0.000 0.186 170 N C 1.460 176.970 175.510 -0.000 0.000 1.107 170 N CA 1.092 54.186 53.050 0.074 0.000 0.884 170 N CB 0.527 39.062 38.487 0.081 0.000 1.030 170 N HN 0.296 nan 8.380 nan 0.000 0.482 171 T N -2.344 112.205 114.554 -0.008 0.000 3.145 171 T HA 0.255 4.607 4.350 0.003 0.000 0.255 171 T C -0.061 174.406 174.700 -0.387 0.000 1.039 171 T CA -0.013 62.017 62.100 -0.116 0.000 0.928 171 T CB -0.024 68.817 68.868 -0.046 0.000 1.029 171 T HN 0.018 nan 8.240 nan 0.000 0.554 172 H N 0.852 119.656 119.070 -0.443 0.000 2.985 172 H HA 0.651 5.209 4.556 0.002 0.000 0.360 172 H C -0.350 174.806 175.328 -0.286 0.000 1.221 172 H CA -0.660 55.064 56.048 -0.541 0.000 1.121 172 H CB 1.849 30.832 29.762 -1.298 0.000 1.854 172 H HN 0.265 nan 8.280 nan 0.000 0.551 173 T N -0.663 113.854 114.554 -0.062 0.000 2.908 173 T HA 0.732 5.084 4.350 0.003 0.000 0.290 173 T C -1.273 173.510 174.700 0.137 0.000 1.034 173 T CA -0.861 61.206 62.100 -0.054 0.000 1.010 173 T CB 1.307 70.124 68.868 -0.085 0.000 1.068 173 T HN 0.674 nan 8.240 nan 0.000 0.481 174 Y N -1.139 119.188 120.300 0.044 0.000 2.604 174 Y HA 0.677 5.229 4.550 0.003 0.000 0.331 174 Y C -0.314 175.624 175.900 0.064 0.000 1.158 174 Y CA -1.193 56.958 58.100 0.084 0.000 1.056 174 Y CB 0.988 39.544 38.460 0.161 0.000 1.330 174 Y HN 0.588 nan 8.280 nan 0.000 0.457 175 E N -0.129 120.200 120.200 0.214 0.000 2.562 175 E HA 0.157 4.509 4.350 0.003 0.000 0.214 175 E C -0.480 176.235 176.600 0.191 0.000 0.979 175 E CA -0.147 56.327 56.400 0.124 0.000 1.002 175 E CB 0.872 30.613 29.700 0.068 0.000 1.048 175 E HN 0.670 nan 8.360 nan 0.000 0.488 176 T N 4.856 119.582 114.554 0.286 0.000 2.704 176 T HA -0.012 4.340 4.350 0.003 0.000 0.271 176 T C -2.272 172.522 174.700 0.158 0.000 1.000 176 T CA -0.544 61.671 62.100 0.191 0.000 1.216 176 T CB -0.082 68.873 68.868 0.145 0.000 0.961 176 T HN 0.014 nan 8.240 nan 0.000 0.515 177 P HA 0.262 nan 4.420 nan 0.000 0.276 177 P C -0.478 176.823 177.300 0.002 0.000 1.230 177 P CA -0.471 62.656 63.100 0.044 0.000 0.776 177 P CB 0.583 32.288 31.700 0.008 0.000 0.888 178 I N 4.533 125.116 120.570 0.022 0.000 2.337 178 I HA 0.282 4.454 4.170 0.003 0.000 0.285 178 I C 0.500 176.610 176.117 -0.012 0.000 1.041 178 I CA -0.474 60.826 61.300 0.001 0.000 1.199 178 I CB 0.202 38.232 38.000 0.049 0.000 1.370 178 I HN 0.184 nan 8.210 nan 0.000 0.470 179 L N 5.300 126.466 121.223 -0.094 0.000 2.343 179 L HA 0.475 4.817 4.340 0.003 0.000 0.275 179 L C 0.667 177.647 176.870 0.182 0.000 1.056 179 L CA -0.904 53.911 54.840 -0.042 0.000 0.804 179 L CB 1.275 43.122 42.059 -0.353 0.000 1.203 179 L HN 0.363 nan 8.230 nan 0.000 0.440 180 K N 2.961 123.503 120.400 0.238 0.000 2.285 180 K HA 0.075 4.396 4.320 0.003 0.000 0.286 180 K C -0.753 176.074 176.600 0.379 0.000 1.072 180 K CA -0.328 56.104 56.287 0.242 0.000 0.913 180 K CB 0.680 33.235 32.500 0.092 0.000 1.067 180 K HN 0.548 nan 8.250 nan 0.000 0.479 181 W N 6.280 127.727 121.300 0.245 0.000 2.368 181 W HA 0.032 4.694 4.660 0.003 0.000 0.316 181 W C -0.306 176.114 176.519 -0.165 0.000 1.375 181 W CA -0.137 57.288 57.345 0.133 0.000 1.261 181 W CB 0.708 30.211 29.460 0.072 0.000 1.298 181 W HN 0.447 nan 8.180 nan 0.000 0.539 182 Q N 5.180 124.271 119.800 -1.181 0.000 3.027 182 Q HA 0.002 4.344 4.340 0.003 0.000 0.260 182 Q C 1.478 176.854 176.000 -1.040 0.000 1.379 182 Q CA 0.146 55.208 55.803 -1.237 0.000 1.038 182 Q CB 0.143 27.764 28.738 -1.861 0.000 1.578 182 Q HN 0.523 nan 8.270 nan 0.000 0.571 183 T N 1.382 115.659 114.554 -0.461 0.000 2.721 183 T HA -0.188 4.164 4.350 0.003 0.000 0.268 183 T C 1.256 175.835 174.700 -0.202 0.000 1.038 183 T CA 1.937 63.954 62.100 -0.139 0.000 1.145 183 T CB -0.114 68.790 68.868 0.059 0.000 0.858 183 T HN 0.632 nan 8.240 nan 0.000 0.459 184 D N 0.688 120.924 120.400 -0.273 0.000 2.371 184 D HA -0.041 4.600 4.640 0.003 0.000 0.234 184 D C 1.270 177.410 176.300 -0.267 0.000 1.049 184 D CA 0.666 54.535 54.000 -0.218 0.000 0.907 184 D CB -0.019 40.665 40.800 -0.192 0.000 0.891 184 D HN 0.385 nan 8.370 nan 0.000 0.531 185 K N -1.357 118.794 120.400 -0.415 0.000 2.631 185 K HA 0.124 4.446 4.320 0.003 0.000 0.200 185 K C 0.893 177.395 176.600 -0.165 0.000 1.481 185 K CA -0.238 55.824 56.287 -0.375 0.000 1.087 185 K CB 0.409 32.528 32.500 -0.634 0.000 1.502 185 K HN 0.012 nan 8.250 nan 0.000 0.560 186 W N 1.751 122.877 121.300 -0.290 0.000 3.220 186 W HA 0.416 5.077 4.660 0.002 0.000 0.328 186 W C 0.769 177.280 176.519 -0.014 0.000 1.205 186 W CA 0.519 57.710 57.345 -0.256 0.000 1.773 186 W CB -0.154 28.892 29.460 -0.689 0.000 1.086 186 W HN 0.265 nan 8.180 nan 0.000 0.622 187 G N 1.667 110.578 108.800 0.185 0.000 2.627 187 G HA2 -0.222 3.740 3.960 0.003 0.000 0.214 187 G HA3 -0.222 3.740 3.960 0.003 0.000 0.214 187 G C -0.085 175.049 174.900 0.389 0.000 1.331 187 G CA -0.568 44.672 45.100 0.233 0.000 0.891 187 G HN 0.214 nan 8.290 nan 0.000 0.539 188 E N -0.507 119.857 120.200 0.273 0.000 2.418 188 E HA 0.448 4.799 4.350 0.003 0.000 0.261 188 E C 0.716 177.405 176.600 0.148 0.000 1.070 188 E CA -0.415 56.113 56.400 0.212 0.000 0.931 188 E CB 1.389 31.136 29.700 0.077 0.000 0.954 188 E HN 0.749 nan 8.360 nan 0.000 0.439 189 I N 1.402 121.856 120.570 -0.193 0.000 2.696 189 I HA -0.089 4.083 4.170 0.003 0.000 0.284 189 I C 1.293 177.073 176.117 -0.562 0.000 1.129 189 I CA -0.117 60.629 61.300 -0.923 0.000 1.410 189 I CB 0.828 38.373 38.000 -0.758 0.000 1.399 189 I HN 0.522 nan 8.210 nan 0.000 0.579 190 K N 5.155 125.142 120.400 -0.688 0.000 2.211 190 K HA -0.037 4.284 4.320 0.003 0.000 0.204 190 K C 1.193 177.605 176.600 -0.314 0.000 1.047 190 K CA 1.788 57.846 56.287 -0.383 0.000 0.935 190 K CB -0.219 32.075 32.500 -0.344 0.000 0.728 190 K HN 0.714 nan 8.250 nan 0.000 0.452 191 A N 0.199 122.812 122.820 -0.345 0.000 2.379 191 A HA 0.110 4.432 4.320 0.003 0.000 0.236 191 A C 0.318 177.710 177.584 -0.320 0.000 1.272 191 A CA -0.374 51.465 52.037 -0.331 0.000 0.886 191 A CB -0.637 18.183 19.000 -0.300 0.000 0.962 191 A HN 0.307 nan 8.150 nan 0.000 0.504 192 N N 0.017 118.574 118.700 -0.239 0.000 2.407 192 N HA 0.131 4.872 4.740 0.003 0.000 0.250 192 N C -0.549 174.866 175.510 -0.158 0.000 1.236 192 N CA 0.597 53.575 53.050 -0.121 0.000 0.879 192 N CB 0.007 38.449 38.487 -0.075 0.000 1.088 192 N HN 0.314 nan 8.380 nan 0.000 0.450 193 Y N 0.000 120.263 120.300 -0.061 0.000 2.660 193 Y HA 0.000 4.551 4.550 0.002 0.000 0.201 193 Y CA 0.000 58.070 58.100 -0.051 0.000 1.940 193 Y CB 0.000 38.434 38.460 -0.043 0.000 1.050 193 Y HN 0.000 nan 8.280 nan 0.000 0.758