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 3d0p_1_A DATA FIRST_RESID 61 DATA SEQUENCE EEIIWESLSV DVGSQGNPGI VEYKGVDTKT GEVLFEREPI PIGTNNMGEF DATA SEQUENCE LAIVHGLRYL KERNSRKPIY SNSQTAIKWV KDKKAKSTLV RNEETALIWK DATA SEQUENCE LVDEAEEWLN THTYETPILK WQTDKWGEIK ADYG 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 0.000 176.678 176.600 0.130 0.000 1.382 61 E CA 0.000 56.593 56.400 0.321 0.000 0.976 61 E CB 0.000 29.827 29.700 0.211 0.000 0.812 62 E N 0.312 120.542 120.200 0.050 0.000 4.495 62 E HA 0.403 4.779 4.350 0.044 0.000 0.377 62 E C 0.131 176.512 176.600 -0.365 0.000 1.395 62 E CA -0.677 55.665 56.400 -0.097 0.000 2.229 62 E CB 0.745 30.370 29.700 -0.126 0.000 1.608 62 E HN 0.163 nan 8.360 nan 0.000 0.797 63 I N 1.900 122.037 120.570 -0.722 0.000 2.342 63 I HA 0.099 4.296 4.170 0.044 0.000 0.291 63 I C -0.115 175.629 176.117 -0.622 0.000 1.010 63 I CA -0.406 60.266 61.300 -1.048 0.000 1.308 63 I CB 0.842 37.678 38.000 -1.939 0.000 1.400 63 I HN 0.210 nan 8.210 nan 0.000 0.488 64 I N 6.131 126.552 120.570 -0.248 0.000 2.278 64 I HA -0.001 4.195 4.170 0.044 0.000 0.296 64 I C 0.434 176.530 176.117 -0.036 0.000 1.121 64 I CA 0.011 61.281 61.300 -0.049 0.000 1.267 64 I CB -0.088 37.953 38.000 0.068 0.000 1.447 64 I HN 0.821 nan 8.210 nan 0.000 0.509 65 W N 3.056 124.396 121.300 0.066 0.000 2.425 65 W HA -0.109 4.578 4.660 0.045 0.000 0.277 65 W C 1.192 177.756 176.519 0.075 0.000 1.231 65 W CA 0.082 57.458 57.345 0.053 0.000 1.248 65 W CB 0.118 29.577 29.460 -0.002 0.000 1.117 65 W HN 0.390 nan 8.180 nan 0.000 0.568 66 E N 1.366 121.723 120.200 0.260 0.000 1.856 66 E HA 0.160 4.536 4.350 0.044 0.000 0.263 66 E C -0.305 176.388 176.600 0.155 0.000 1.137 66 E CA -0.145 56.365 56.400 0.182 0.000 1.007 66 E CB -0.346 29.437 29.700 0.138 0.000 1.117 66 E HN 0.017 nan 8.360 nan 0.000 0.438 67 S N 1.632 117.434 115.700 0.170 0.000 2.688 67 S HA 0.600 5.096 4.470 0.044 0.000 0.275 67 S C -1.367 173.315 174.600 0.136 0.000 1.175 67 S CA -1.123 57.173 58.200 0.161 0.000 0.818 67 S CB 0.897 64.250 63.200 0.254 0.000 1.157 67 S HN 0.211 nan 8.310 nan 0.000 0.482 68 L N 1.329 122.620 121.223 0.114 0.000 2.313 68 L HA 0.782 5.148 4.340 0.044 0.000 0.283 68 L C -0.776 176.124 176.870 0.050 0.000 1.013 68 L CA 0.058 54.929 54.840 0.052 0.000 0.816 68 L CB 1.771 43.870 42.059 0.066 0.000 1.236 68 L HN 0.806 nan 8.230 nan 0.000 0.419 69 S N 3.870 119.545 115.700 -0.043 0.000 2.451 69 S HA 0.729 5.225 4.470 0.044 0.000 0.301 69 S C -0.727 173.786 174.600 -0.145 0.000 1.116 69 S CA -0.588 57.566 58.200 -0.078 0.000 1.093 69 S CB 1.478 64.536 63.200 -0.235 0.000 1.017 69 S HN 0.621 nan 8.310 nan 0.000 0.482 70 V N 0.652 120.514 119.914 -0.086 0.000 2.513 70 V HA 0.788 4.934 4.120 0.044 0.000 0.299 70 V C -1.223 174.839 176.094 -0.052 0.000 1.035 70 V CA -0.780 61.467 62.300 -0.087 0.000 0.889 70 V CB 1.794 33.607 31.823 -0.016 0.000 0.988 70 V HN 0.624 nan 8.190 nan 0.000 0.440 71 D N 2.538 122.935 120.400 -0.005 0.000 2.738 71 D HA 0.631 5.297 4.640 0.044 0.000 0.237 71 D C -0.891 175.568 176.300 0.265 0.000 1.123 71 D CA -0.278 53.772 54.000 0.083 0.000 0.856 71 D CB 2.467 43.279 40.800 0.021 0.000 1.552 71 D HN 0.640 nan 8.370 nan 0.000 0.480 72 V N 0.383 120.422 119.914 0.208 0.000 2.581 72 V HA 0.856 5.002 4.120 0.044 0.000 0.303 72 V C -0.169 175.894 176.094 -0.052 0.000 1.041 72 V CA -0.350 62.018 62.300 0.113 0.000 0.907 72 V CB 1.783 33.631 31.823 0.040 0.000 0.994 72 V HN 0.602 nan 8.190 nan 0.000 0.442 73 G N 2.981 111.474 108.800 -0.511 0.000 2.544 73 G HA2 0.593 4.579 3.960 0.044 0.000 0.313 73 G HA3 0.593 4.579 3.960 0.044 0.000 0.313 73 G C -1.101 173.575 174.900 -0.374 0.000 1.316 73 G CA -0.355 44.287 45.100 -0.764 0.000 0.944 73 G HN 0.836 nan 8.290 nan 0.000 0.489 74 S N 0.596 116.176 115.700 -0.200 0.000 2.571 74 S HA 0.357 4.853 4.470 0.044 0.000 0.284 74 S C 0.474 175.027 174.600 -0.078 0.000 1.128 74 S CA -0.663 57.468 58.200 -0.115 0.000 0.970 74 S CB 1.811 64.968 63.200 -0.071 0.000 1.039 74 S HN 0.803 nan 8.310 nan 0.000 0.485 75 Q N 4.183 123.944 119.800 -0.064 0.000 1.608 75 Q HA 0.315 4.682 4.340 0.044 0.000 0.634 75 Q C 0.894 176.878 176.000 -0.027 0.000 0.919 75 Q CA 0.354 56.134 55.803 -0.039 0.000 0.853 75 Q CB -0.679 28.037 28.738 -0.036 0.000 1.994 75 Q HN 0.749 nan 8.270 nan 0.000 0.325 76 G N 1.356 110.144 108.800 -0.020 0.000 2.569 76 G HA2 0.180 4.167 3.960 0.044 0.000 0.249 76 G HA3 0.180 4.167 3.960 0.044 0.000 0.249 76 G C -0.791 174.100 174.900 -0.016 0.000 1.216 76 G CA -0.288 44.804 45.100 -0.013 0.000 0.845 76 G HN 0.513 nan 8.290 nan 0.000 0.568 77 N N 0.628 119.323 118.700 -0.009 0.000 2.540 77 N HA 0.438 5.204 4.740 0.044 0.000 0.275 77 N C -2.494 173.018 175.510 0.003 0.000 1.053 77 N CA -1.218 51.828 53.050 -0.008 0.000 0.876 77 N CB 1.379 39.859 38.487 -0.011 0.000 1.284 77 N HN 0.229 nan 8.380 nan 0.000 0.518 78 P HA 0.643 nan 4.420 nan 0.000 0.274 78 P C 0.154 177.453 177.300 -0.002 0.000 1.231 78 P CA -0.278 62.824 63.100 0.004 0.000 0.790 78 P CB 1.204 32.913 31.700 0.016 0.000 0.951 79 G N -0.141 108.653 108.800 -0.009 0.000 2.399 79 G HA2 0.221 4.208 3.960 0.044 0.000 0.256 79 G HA3 0.221 4.208 3.960 0.044 0.000 0.256 79 G C -1.247 173.640 174.900 -0.022 0.000 1.236 79 G CA -0.903 44.190 45.100 -0.012 0.000 0.914 79 G HN 0.468 nan 8.290 nan 0.000 0.482 80 I N 1.411 121.964 120.570 -0.030 0.000 2.598 80 I HA 0.369 4.565 4.170 0.044 0.000 0.284 80 I C 0.591 176.669 176.117 -0.064 0.000 1.140 80 I CA -0.177 61.099 61.300 -0.041 0.000 1.420 80 I CB 0.836 38.810 38.000 -0.043 0.000 1.387 80 I HN 0.481 nan 8.210 nan 0.000 0.553 81 V N 3.456 123.332 119.914 -0.063 0.000 2.735 81 V HA 0.787 4.933 4.120 0.044 0.000 0.310 81 V C -0.612 175.422 176.094 -0.100 0.000 1.061 81 V CA -0.592 61.660 62.300 -0.081 0.000 0.913 81 V CB 1.791 33.596 31.823 -0.029 0.000 1.005 81 V HN 0.892 nan 8.190 nan 0.000 0.428 82 E N 3.344 123.440 120.200 -0.173 0.000 2.456 82 E HA 0.793 5.169 4.350 0.044 0.000 0.276 82 E C -1.738 174.799 176.600 -0.105 0.000 0.981 82 E CA -0.974 55.312 56.400 -0.190 0.000 0.814 82 E CB 2.715 32.273 29.700 -0.237 0.000 1.382 82 E HN 1.071 nan 8.360 nan 0.000 0.459 83 Y N -1.372 118.925 120.300 -0.005 0.000 2.689 83 Y HA 0.695 5.271 4.550 0.045 0.000 0.333 83 Y C -1.656 174.331 175.900 0.145 0.000 1.208 83 Y CA -1.160 57.006 58.100 0.111 0.000 1.055 83 Y CB 1.429 39.932 38.460 0.071 0.000 1.304 83 Y HN 0.873 nan 8.280 nan 0.000 0.455 84 K N 0.594 121.199 120.400 0.341 0.000 2.579 84 K HA 0.817 5.164 4.320 0.044 0.000 0.284 84 K C -1.396 174.955 176.600 -0.415 0.000 0.990 84 K CA -0.997 55.236 56.287 -0.091 0.000 0.880 84 K CB 2.220 34.604 32.500 -0.193 0.000 1.488 84 K HN 1.265 nan 8.250 nan 0.000 0.425 85 G N 0.785 108.849 108.800 -1.226 0.000 2.530 85 G HA2 0.598 4.584 3.960 0.044 0.000 0.316 85 G HA3 0.598 4.584 3.960 0.044 0.000 0.316 85 G C -0.905 173.482 174.900 -0.855 0.000 1.298 85 G CA -0.707 43.618 45.100 -1.291 0.000 0.948 85 G HN 0.759 nan 8.290 nan 0.000 0.486 86 V N -0.335 119.282 119.914 -0.494 0.000 2.962 86 V HA 0.621 4.767 4.120 0.044 0.000 0.313 86 V C -0.542 175.427 176.094 -0.207 0.000 1.099 86 V CA -1.306 60.796 62.300 -0.331 0.000 0.971 86 V CB 2.160 33.813 31.823 -0.282 0.000 1.028 86 V HN 0.641 nan 8.190 nan 0.000 0.430 87 D N 2.470 122.791 120.400 -0.132 0.000 2.434 87 D HA 0.078 4.744 4.640 0.044 0.000 0.252 87 D C 1.187 177.473 176.300 -0.023 0.000 1.185 87 D CA 0.741 54.717 54.000 -0.040 0.000 0.886 87 D CB 1.860 42.653 40.800 -0.011 0.000 1.148 87 D HN 0.799 nan 8.370 nan 0.000 0.483 88 T N 4.197 118.771 114.554 0.033 0.000 2.720 88 T HA -0.224 4.152 4.350 0.044 0.000 0.268 88 T C 1.807 176.619 174.700 0.187 0.000 1.037 88 T CA 1.713 63.849 62.100 0.060 0.000 1.144 88 T CB 0.040 68.978 68.868 0.117 0.000 0.864 88 T HN 0.609 nan 8.240 nan 0.000 0.444 89 K N 1.099 121.634 120.400 0.226 0.000 2.044 89 K HA -0.037 4.309 4.320 0.044 0.000 0.204 89 K C 2.444 179.057 176.600 0.021 0.000 1.049 89 K CA 1.703 58.094 56.287 0.173 0.000 0.945 89 K CB -0.617 31.958 32.500 0.125 0.000 0.724 89 K HN 0.449 nan 8.250 nan 0.000 0.440 90 T N -3.576 110.982 114.554 0.007 0.000 3.031 90 T HA 0.246 4.622 4.350 0.044 0.000 0.254 90 T C 1.615 176.287 174.700 -0.046 0.000 1.060 90 T CA 0.607 62.689 62.100 -0.030 0.000 1.135 90 T CB 0.100 68.952 68.868 -0.026 0.000 0.896 90 T HN 0.521 nan 8.240 nan 0.000 0.472 91 G N 1.341 110.108 108.800 -0.055 0.000 2.157 91 G HA2 -0.253 3.733 3.960 0.044 0.000 0.239 91 G HA3 -0.253 3.733 3.960 0.044 0.000 0.239 91 G C -0.166 174.669 174.900 -0.109 0.000 0.982 91 G CA 0.190 45.233 45.100 -0.095 0.000 0.650 91 G HN 0.864 nan 8.290 nan 0.000 0.527 92 E N 0.643 120.792 120.200 -0.086 0.000 2.480 92 E HA 0.298 4.674 4.350 0.044 0.000 0.258 92 E C 0.575 177.093 176.600 -0.137 0.000 0.984 92 E CA -0.283 56.064 56.400 -0.088 0.000 0.930 92 E CB 0.507 30.176 29.700 -0.051 0.000 0.936 92 E HN 0.158 nan 8.360 nan 0.000 0.466 93 V N 7.194 127.019 119.914 -0.148 0.000 2.415 93 V HA -0.059 4.087 4.120 0.044 0.000 0.267 93 V C 0.936 176.912 176.094 -0.196 0.000 1.042 93 V CA -0.115 62.060 62.300 -0.209 0.000 1.000 93 V CB 0.850 32.561 31.823 -0.186 0.000 1.015 93 V HN 0.729 nan 8.190 nan 0.000 0.478 94 L N 6.103 127.133 121.223 -0.323 0.000 2.408 94 L HA 0.408 4.775 4.340 0.044 0.000 0.215 94 L C 0.232 176.992 176.870 -0.185 0.000 1.081 94 L CA 1.113 55.798 54.840 -0.259 0.000 0.840 94 L CB -0.429 41.391 42.059 -0.399 0.000 1.002 94 L HN 0.735 nan 8.230 nan 0.000 0.468 95 F N -2.524 117.253 119.950 -0.288 0.000 2.678 95 F HA 0.682 5.234 4.527 0.042 0.000 0.308 95 F C -0.683 174.971 175.800 -0.243 0.000 1.118 95 F CA -1.534 56.315 58.000 -0.251 0.000 0.959 95 F CB 1.354 40.133 39.000 -0.368 0.000 1.305 95 F HN -0.116 nan 8.300 nan 0.000 0.443 96 E N 1.353 121.554 120.200 0.002 0.000 2.331 96 E HA 0.591 4.967 4.350 0.044 0.000 0.275 96 E C -1.766 174.743 176.600 -0.152 0.000 0.895 96 E CA -0.975 55.368 56.400 -0.095 0.000 0.753 96 E CB 2.027 31.672 29.700 -0.091 0.000 1.216 96 E HN 0.780 nan 8.360 nan 0.000 0.434 97 R N 2.800 123.064 120.500 -0.394 0.000 2.338 97 R HA 0.220 4.586 4.340 0.044 0.000 0.317 97 R C -0.671 175.460 176.300 -0.281 0.000 0.968 97 R CA -0.555 55.253 56.100 -0.487 0.000 0.849 97 R CB 0.865 30.413 30.300 -1.254 0.000 1.128 97 R HN 0.636 nan 8.270 nan 0.000 0.448 98 E N 5.113 125.219 120.200 -0.157 0.000 2.418 98 E HA 0.159 4.535 4.350 0.044 0.000 0.261 98 E C -1.983 174.555 176.600 -0.102 0.000 1.070 98 E CA -1.731 54.611 56.400 -0.097 0.000 0.931 98 E CB 0.354 30.020 29.700 -0.056 0.000 0.954 98 E HN 0.391 nan 8.360 nan 0.000 0.439 99 P HA 0.034 nan 4.420 nan 0.000 0.264 99 P C -0.813 176.456 177.300 -0.051 0.000 1.193 99 P CA 0.435 63.490 63.100 -0.076 0.000 0.763 99 P CB 0.348 32.011 31.700 -0.062 0.000 0.810 100 I N 6.471 127.015 120.570 -0.043 0.000 2.315 100 I HA 0.173 4.369 4.170 0.044 0.000 0.291 100 I C -1.350 174.757 176.117 -0.016 0.000 1.006 100 I CA -2.225 59.065 61.300 -0.017 0.000 1.265 100 I CB 1.678 39.678 38.000 0.001 0.000 1.387 100 I HN 0.280 nan 8.210 nan 0.000 0.475 101 P HA -0.100 nan 4.420 nan 0.000 0.216 101 P C -0.081 177.217 177.300 -0.004 0.000 1.157 101 P CA 1.529 64.626 63.100 -0.005 0.000 0.880 101 P CB 0.218 31.920 31.700 0.004 0.000 0.791 102 I N -1.799 118.773 120.570 0.003 0.000 2.478 102 I HA 0.569 4.765 4.170 0.044 0.000 0.287 102 I C 0.313 176.424 176.117 -0.010 0.000 1.042 102 I CA -0.596 60.705 61.300 0.003 0.000 1.067 102 I CB 2.219 40.231 38.000 0.020 0.000 1.233 102 I HN -0.076 nan 8.210 nan 0.000 0.431 103 G N 3.198 111.985 108.800 -0.022 0.000 2.619 103 G HA2 0.697 4.683 3.960 0.044 0.000 0.305 103 G HA3 0.697 4.683 3.960 0.044 0.000 0.305 103 G C -1.094 173.784 174.900 -0.037 0.000 1.330 103 G CA -0.398 44.673 45.100 -0.048 0.000 0.789 103 G HN 0.507 nan 8.290 nan 0.000 0.487 104 T N -2.054 112.475 114.554 -0.042 0.000 2.942 104 T HA 0.427 4.804 4.350 0.044 0.000 0.289 104 T C 1.394 176.087 174.700 -0.012 0.000 1.044 104 T CA 0.029 62.119 62.100 -0.017 0.000 1.023 104 T CB 1.822 70.691 68.868 0.002 0.000 1.123 104 T HN 0.648 nan 8.240 nan 0.000 0.512 105 N N 2.449 121.137 118.700 -0.020 0.000 2.037 105 N HA -0.231 4.535 4.740 0.044 0.000 0.196 105 N C 1.155 176.644 175.510 -0.036 0.000 1.034 105 N CA 1.777 54.809 53.050 -0.030 0.000 0.861 105 N CB -1.165 37.297 38.487 -0.041 0.000 1.039 105 N HN 0.609 nan 8.380 nan 0.000 0.427 106 N N 0.509 119.172 118.700 -0.063 0.000 2.142 106 N HA -0.013 4.753 4.740 0.044 0.000 0.186 106 N C 1.834 177.379 175.510 0.059 0.000 1.023 106 N CA 1.070 54.024 53.050 -0.160 0.000 0.852 106 N CB -0.305 37.947 38.487 -0.391 0.000 0.998 106 N HN 0.387 nan 8.380 nan 0.000 0.424 107 M N 0.166 119.860 119.600 0.157 0.000 2.080 107 M HA -0.081 4.425 4.480 0.044 0.000 0.260 107 M C 2.256 178.659 176.300 0.172 0.000 1.068 107 M CA 1.765 57.168 55.300 0.171 0.000 1.109 107 M CB -0.649 31.920 32.600 -0.051 0.000 1.342 107 M HN 0.175 nan 8.290 nan 0.000 0.405 108 G N -0.328 108.530 108.800 0.096 0.000 2.418 108 G HA2 -0.246 3.741 3.960 0.044 0.000 0.217 108 G HA3 -0.246 3.741 3.960 0.044 0.000 0.217 108 G C 1.355 176.273 174.900 0.030 0.000 1.158 108 G CA 1.204 46.371 45.100 0.112 0.000 0.771 108 G HN 0.423 nan 8.290 nan 0.000 0.545 109 E N -0.201 120.013 120.200 0.023 0.000 2.107 109 E HA -0.033 4.343 4.350 0.044 0.000 0.191 109 E C 1.930 178.520 176.600 -0.016 0.000 0.982 109 E CA 0.338 56.721 56.400 -0.029 0.000 0.809 109 E CB -0.446 29.238 29.700 -0.028 0.000 0.756 109 E HN 0.320 nan 8.360 nan 0.000 0.459 110 F N 0.877 120.798 119.950 -0.050 0.000 2.065 110 F HA -0.201 4.359 4.527 0.054 0.000 0.298 110 F C 1.743 177.494 175.800 -0.081 0.000 1.112 110 F CA 1.715 59.732 58.000 0.028 0.000 1.212 110 F CB -0.344 38.803 39.000 0.246 0.000 0.975 110 F HN 0.052 nan 8.300 nan 0.000 0.476 111 L N -0.153 120.992 121.223 -0.131 0.000 2.046 111 L HA -0.224 4.142 4.340 0.044 0.000 0.208 111 L C 2.822 179.271 176.870 -0.701 0.000 1.077 111 L CA 1.163 55.796 54.840 -0.345 0.000 0.747 111 L CB -1.299 40.696 42.059 -0.107 0.000 0.896 111 L HN 0.302 nan 8.230 nan 0.000 0.432 112 A N 0.506 122.769 122.820 -0.929 0.000 1.883 112 A HA -0.215 4.131 4.320 0.044 0.000 0.217 112 A C 2.194 179.565 177.584 -0.355 0.000 1.186 112 A CA 1.738 53.234 52.037 -0.902 0.000 0.624 112 A CB -0.683 18.005 19.000 -0.520 0.000 0.822 112 A HN 0.361 nan 8.150 nan 0.000 0.444 113 I N -0.474 119.920 120.570 -0.293 0.000 2.179 113 I HA -0.207 3.990 4.170 0.044 0.000 0.242 113 I C 2.329 178.252 176.117 -0.323 0.000 1.088 113 I CA 1.185 62.353 61.300 -0.220 0.000 1.357 113 I CB -0.349 37.550 38.000 -0.169 0.000 1.051 113 I HN 0.158 nan 8.210 nan 0.000 0.409 114 V N 0.235 119.868 119.914 -0.468 0.000 2.358 114 V HA -0.333 3.813 4.120 0.044 0.000 0.246 114 V C 2.424 178.174 176.094 -0.573 0.000 1.047 114 V CA 2.229 64.200 62.300 -0.548 0.000 1.035 114 V CB -1.001 30.455 31.823 -0.611 0.000 0.658 114 V HN 0.499 nan 8.190 nan 0.000 0.452 115 H N 0.333 119.049 119.070 -0.590 0.000 2.352 115 H HA -0.133 4.449 4.556 0.043 0.000 0.299 115 H C 2.299 177.206 175.328 -0.701 0.000 1.097 115 H CA 1.566 57.222 56.048 -0.652 0.000 1.311 115 H CB -0.315 29.088 29.762 -0.599 0.000 1.377 115 H HN 0.418 nan 8.280 nan 0.000 0.504 116 G N 0.804 109.451 108.800 -0.255 0.000 2.476 116 G HA2 -0.274 3.712 3.960 0.044 0.000 0.218 116 G HA3 -0.274 3.712 3.960 0.044 0.000 0.218 116 G C 1.514 176.372 174.900 -0.071 0.000 1.164 116 G CA 0.930 46.019 45.100 -0.018 0.000 0.768 116 G HN 0.264 nan 8.290 nan 0.000 0.560 117 L N 0.601 121.670 121.223 -0.257 0.000 2.042 117 L HA -0.001 4.365 4.340 0.044 0.000 0.210 117 L C 2.986 179.668 176.870 -0.313 0.000 1.076 117 L CA 1.444 56.099 54.840 -0.309 0.000 0.749 117 L CB -0.927 40.819 42.059 -0.522 0.000 0.893 117 L HN 0.246 nan 8.230 nan 0.000 0.432 118 R N -2.239 117.903 120.500 -0.597 0.000 2.073 118 R HA -0.197 4.169 4.340 0.044 0.000 0.229 118 R C 2.254 178.419 176.300 -0.226 0.000 1.120 118 R CA 1.359 57.102 56.100 -0.594 0.000 0.967 118 R CB -0.572 29.157 30.300 -0.951 0.000 0.862 118 R HN 0.335 nan 8.270 nan 0.000 0.436 119 Y N 1.485 121.619 120.300 -0.277 0.000 2.224 119 Y HA -0.150 4.427 4.550 0.044 0.000 0.289 119 Y C 1.834 177.721 175.900 -0.022 0.000 1.146 119 Y CA 1.406 59.437 58.100 -0.115 0.000 1.182 119 Y CB -0.027 38.397 38.460 -0.059 0.000 0.983 119 Y HN -0.061 nan 8.280 nan 0.000 0.524 120 L N 0.212 121.513 121.223 0.131 0.000 2.131 120 L HA -0.127 4.240 4.340 0.044 0.000 0.206 120 L C 2.540 179.424 176.870 0.023 0.000 1.087 120 L CA 1.478 56.370 54.840 0.086 0.000 0.767 120 L CB -0.499 41.651 42.059 0.152 0.000 0.917 120 L HN 0.124 nan 8.230 nan 0.000 0.441 121 K N 1.045 121.473 120.400 0.047 0.000 2.057 121 K HA -0.216 4.130 4.320 0.044 0.000 0.207 121 K C 1.961 178.591 176.600 0.049 0.000 1.049 121 K CA 1.724 58.071 56.287 0.101 0.000 0.931 121 K CB 0.035 32.667 32.500 0.219 0.000 0.714 121 K HN 0.460 nan 8.250 nan 0.000 0.440 122 E N -0.134 120.057 120.200 -0.014 0.000 2.427 122 E HA -0.140 4.237 4.350 0.044 0.000 0.196 122 E C 1.248 177.804 176.600 -0.073 0.000 1.028 122 E CA 0.487 56.867 56.400 -0.034 0.000 0.864 122 E CB 0.123 29.790 29.700 -0.055 0.000 0.813 122 E HN 0.218 nan 8.360 nan 0.000 0.514 123 R N 0.525 120.954 120.500 -0.118 0.000 2.427 123 R HA 0.169 4.535 4.340 0.044 0.000 0.262 123 R C -0.118 176.155 176.300 -0.045 0.000 0.943 123 R CA -0.041 55.988 56.100 -0.119 0.000 1.081 123 R CB 0.144 30.306 30.300 -0.231 0.000 1.166 123 R HN 0.105 nan 8.270 nan 0.000 0.534 124 N N 0.801 119.495 118.700 -0.010 0.000 2.721 124 N HA -0.190 4.576 4.740 0.044 0.000 0.249 124 N C -0.629 174.898 175.510 0.028 0.000 1.072 124 N CA 1.175 54.237 53.050 0.019 0.000 0.710 124 N CB -0.938 37.558 38.487 0.016 0.000 0.993 124 N HN 0.177 nan 8.380 nan 0.000 0.547 125 S N -0.679 115.041 115.700 0.033 0.000 2.562 125 S HA 0.416 4.912 4.470 0.044 0.000 0.275 125 S C 1.199 175.839 174.600 0.066 0.000 1.281 125 S CA -0.407 57.824 58.200 0.051 0.000 1.045 125 S CB 1.367 64.607 63.200 0.067 0.000 0.962 125 S HN 0.220 nan 8.310 nan 0.000 0.503 126 R N 2.108 122.645 120.500 0.062 0.000 2.310 126 R HA 0.251 4.618 4.340 0.044 0.000 0.202 126 R C 0.202 176.541 176.300 0.064 0.000 0.933 126 R CA 0.268 56.405 56.100 0.062 0.000 1.054 126 R CB -0.046 30.285 30.300 0.051 0.000 0.985 126 R HN 0.568 nan 8.270 nan 0.000 0.489 127 K N 1.672 122.116 120.400 0.073 0.000 2.485 127 K HA 0.025 4.371 4.320 0.044 0.000 0.277 127 K C -2.214 174.417 176.600 0.052 0.000 0.990 127 K CA -1.136 55.194 56.287 0.073 0.000 0.994 127 K CB 0.271 32.831 32.500 0.100 0.000 0.906 127 K HN -0.016 nan 8.250 nan 0.000 0.488 128 P HA 0.265 nan 4.420 nan 0.000 0.278 128 P C -0.574 176.691 177.300 -0.059 0.000 1.266 128 P CA -0.346 62.721 63.100 -0.055 0.000 0.807 128 P CB 0.739 32.336 31.700 -0.170 0.000 1.094 129 I N 0.513 121.024 120.570 -0.097 0.000 2.404 129 I HA 0.316 4.512 4.170 0.044 0.000 0.293 129 I C -0.317 175.725 176.117 -0.125 0.000 0.992 129 I CA -0.813 60.456 61.300 -0.050 0.000 1.149 129 I CB 1.037 39.030 38.000 -0.012 0.000 1.315 129 I HN 0.252 nan 8.210 nan 0.000 0.446 130 Y N 3.930 124.275 120.300 0.076 0.000 2.342 130 Y HA 0.475 5.051 4.550 0.042 0.000 0.334 130 Y C 0.430 176.373 175.900 0.073 0.000 1.067 130 Y CA -0.135 58.050 58.100 0.143 0.000 1.128 130 Y CB 2.011 40.622 38.460 0.252 0.000 1.200 130 Y HN 0.467 nan 8.280 nan 0.000 0.464 131 S N 1.787 117.657 115.700 0.282 0.000 2.536 131 S HA 0.219 4.715 4.470 0.044 0.000 0.287 131 S C 0.033 174.761 174.600 0.213 0.000 1.101 131 S CA -0.987 57.309 58.200 0.160 0.000 0.950 131 S CB 0.572 63.818 63.200 0.077 0.000 1.056 131 S HN 0.782 nan 8.310 nan 0.000 0.481 132 N N 2.377 121.169 118.700 0.153 0.000 2.449 132 N HA 0.052 4.818 4.740 0.044 0.000 0.191 132 N C -0.002 175.545 175.510 0.062 0.000 1.161 132 N CA -0.001 53.142 53.050 0.155 0.000 0.863 132 N CB 0.262 38.839 38.487 0.149 0.000 0.980 132 N HN 0.253 nan 8.380 nan 0.000 0.458 133 S N 0.179 115.896 115.700 0.027 0.000 2.474 133 S HA 0.169 4.666 4.470 0.044 0.000 0.320 133 S C 0.895 175.463 174.600 -0.053 0.000 1.067 133 S CA -0.669 57.508 58.200 -0.038 0.000 1.127 133 S CB 0.996 64.150 63.200 -0.076 0.000 0.971 133 S HN 0.255 nan 8.310 nan 0.000 0.472 134 Q N 3.815 123.581 119.800 -0.057 0.000 2.112 134 Q HA -0.124 4.242 4.340 0.044 0.000 0.206 134 Q C 1.688 177.617 176.000 -0.118 0.000 0.987 134 Q CA 2.818 58.586 55.803 -0.058 0.000 0.858 134 Q CB -0.731 27.976 28.738 -0.052 0.000 0.905 134 Q HN 0.782 nan 8.270 nan 0.000 0.420 135 T N 0.094 114.511 114.554 -0.229 0.000 2.643 135 T HA -0.127 4.249 4.350 0.044 0.000 0.264 135 T C 1.731 176.061 174.700 -0.618 0.000 1.045 135 T CA 1.599 63.410 62.100 -0.482 0.000 1.155 135 T CB -0.747 67.740 68.868 -0.634 0.000 0.863 135 T HN 0.492 nan 8.240 nan 0.000 0.420 136 A N 0.900 123.464 122.820 -0.427 0.000 1.933 136 A HA -0.023 4.324 4.320 0.044 0.000 0.218 136 A C 2.295 179.914 177.584 0.058 0.000 1.175 136 A CA 1.215 53.154 52.037 -0.164 0.000 0.628 136 A CB -0.829 18.135 19.000 -0.060 0.000 0.814 136 A HN 0.541 nan 8.150 nan 0.000 0.444 137 I N -0.623 119.955 120.570 0.014 0.000 2.179 137 I HA -0.268 3.929 4.170 0.044 0.000 0.242 137 I C 2.546 178.746 176.117 0.137 0.000 1.088 137 I CA 1.869 63.217 61.300 0.080 0.000 1.357 137 I CB -0.254 37.780 38.000 0.056 0.000 1.051 137 I HN 0.363 nan 8.210 nan 0.000 0.409 138 K N 0.336 120.795 120.400 0.099 0.000 2.057 138 K HA -0.220 4.126 4.320 0.044 0.000 0.207 138 K C 2.130 178.935 176.600 0.342 0.000 1.049 138 K CA 1.603 57.993 56.287 0.172 0.000 0.931 138 K CB -0.143 32.431 32.500 0.123 0.000 0.714 138 K HN 0.206 nan 8.250 nan 0.000 0.440 139 W N 0.725 122.108 121.300 0.138 0.000 2.358 139 W HA -0.141 4.524 4.660 0.009 0.000 0.303 139 W C 2.097 178.818 176.519 0.338 0.000 1.208 139 W CA 0.405 57.847 57.345 0.160 0.000 1.274 139 W CB -1.085 28.412 29.460 0.061 0.000 1.138 139 W HN -0.096 nan 8.180 nan 0.000 0.515 140 V N 1.038 121.315 119.914 0.605 0.000 2.295 140 V HA -0.307 3.840 4.120 0.044 0.000 0.246 140 V C 2.492 178.796 176.094 0.350 0.000 1.049 140 V CA 1.951 64.510 62.300 0.433 0.000 1.024 140 V CB -0.805 31.139 31.823 0.202 0.000 0.648 140 V HN 0.088 nan 8.190 nan 0.000 0.447 141 K N 0.001 120.575 120.400 0.289 0.000 2.063 141 K HA -0.214 4.132 4.320 0.044 0.000 0.208 141 K C 1.719 178.445 176.600 0.209 0.000 1.048 141 K CA 1.737 58.164 56.287 0.234 0.000 0.928 141 K CB -0.535 32.073 32.500 0.179 0.000 0.713 141 K HN 0.472 nan 8.250 nan 0.000 0.442 142 D N 0.639 121.173 120.400 0.223 0.000 2.347 142 D HA -0.031 4.636 4.640 0.044 0.000 0.215 142 D C 0.096 176.498 176.300 0.170 0.000 0.976 142 D CA 0.366 54.469 54.000 0.172 0.000 0.884 142 D CB 0.036 40.930 40.800 0.157 0.000 0.915 142 D HN 0.150 nan 8.370 nan 0.000 0.526 143 K N -0.807 119.743 120.400 0.250 0.000 3.129 143 K HA -0.249 4.097 4.320 0.044 0.000 0.273 143 K C -0.072 176.647 176.600 0.197 0.000 1.123 143 K CA 0.530 56.977 56.287 0.265 0.000 0.800 143 K CB -1.147 31.468 32.500 0.192 0.000 1.238 143 K HN 0.060 nan 8.250 nan 0.000 0.492 144 K N 0.300 120.772 120.400 0.120 0.000 2.616 144 K HA 0.501 4.847 4.320 0.044 0.000 0.255 144 K C -1.501 174.796 176.600 -0.505 0.000 0.995 144 K CA -0.057 56.158 56.287 -0.118 0.000 0.860 144 K CB 1.714 34.159 32.500 -0.092 0.000 1.264 144 K HN 0.153 nan 8.250 nan 0.000 0.451 145 A N 4.773 127.068 122.820 -0.875 0.000 2.391 145 A HA 0.311 4.657 4.320 0.044 0.000 0.316 145 A C -0.476 176.152 177.584 -1.592 0.000 1.381 145 A CA -0.478 50.531 52.037 -1.713 0.000 0.998 145 A CB -0.129 17.877 19.000 -1.657 0.000 1.147 145 A HN 0.713 nan 8.150 nan 0.000 0.545 146 K N 2.117 121.263 120.400 -2.090 0.000 3.006 146 K HA 0.112 4.458 4.320 0.044 0.000 0.265 146 K C 0.459 176.769 176.600 -0.484 0.000 1.279 146 K CA 0.018 55.785 56.287 -0.868 0.000 1.229 146 K CB 0.073 32.338 32.500 -0.391 0.000 1.555 146 K HN 0.547 nan 8.250 nan 0.000 0.300 147 S N 0.569 115.985 115.700 -0.473 0.000 2.565 147 S HA 0.008 4.504 4.470 0.044 0.000 0.276 147 S C 1.454 176.158 174.600 0.174 0.000 1.326 147 S CA -0.564 57.627 58.200 -0.015 0.000 1.045 147 S CB 0.782 63.887 63.200 -0.159 0.000 0.918 147 S HN 0.579 nan 8.310 nan 0.000 0.505 148 T N 3.220 117.881 114.554 0.180 0.000 3.148 148 T HA 0.110 4.486 4.350 0.044 0.000 0.253 148 T C 0.603 175.428 174.700 0.208 0.000 1.134 148 T CA -0.142 62.057 62.100 0.164 0.000 1.051 148 T CB -0.343 68.597 68.868 0.120 0.000 0.959 148 T HN 0.410 nan 8.240 nan 0.000 0.525 149 L N 2.854 124.241 121.223 0.273 0.000 2.455 149 L HA 0.375 4.742 4.340 0.044 0.000 0.272 149 L C 0.407 177.537 176.870 0.434 0.000 1.174 149 L CA -0.340 54.664 54.840 0.274 0.000 0.869 149 L CB 0.744 42.888 42.059 0.142 0.000 1.130 149 L HN 0.122 nan 8.230 nan 0.000 0.474 150 V N 7.161 127.229 119.914 0.256 0.000 2.814 150 V HA 0.043 4.189 4.120 0.044 0.000 0.307 150 V C 0.520 176.748 176.094 0.223 0.000 1.089 150 V CA 0.078 62.481 62.300 0.171 0.000 1.212 150 V CB 0.121 32.003 31.823 0.099 0.000 0.912 150 V HN 0.836 nan 8.190 nan 0.000 0.497 151 R N 5.581 126.068 120.500 -0.022 0.000 2.198 151 R HA 0.430 4.796 4.340 0.044 0.000 0.339 151 R C -0.432 175.849 176.300 -0.031 0.000 1.020 151 R CA -0.315 55.703 56.100 -0.136 0.000 0.864 151 R CB 0.481 30.498 30.300 -0.472 0.000 1.105 151 R HN 0.970 nan 8.270 nan 0.000 0.463 152 N N 0.059 118.789 118.700 0.051 0.000 3.204 152 N HA 0.025 4.792 4.740 0.044 0.000 0.285 152 N C 0.260 175.805 175.510 0.059 0.000 1.536 152 N CA -0.874 52.198 53.050 0.037 0.000 0.832 152 N CB 0.414 38.925 38.487 0.040 0.000 1.645 152 N HN 0.164 nan 8.380 nan 0.000 0.586 153 E N -0.321 119.905 120.200 0.043 0.000 2.085 153 E HA -0.223 4.153 4.350 0.044 0.000 0.194 153 E C 1.236 177.871 176.600 0.058 0.000 0.994 153 E CA 2.064 58.491 56.400 0.045 0.000 0.801 153 E CB -0.051 29.667 29.700 0.031 0.000 0.743 153 E HN 0.758 nan 8.360 nan 0.000 0.453 154 E N -0.942 119.294 120.200 0.060 0.000 2.204 154 E HA -0.138 4.239 4.350 0.044 0.000 0.194 154 E C 1.505 178.155 176.600 0.082 0.000 0.989 154 E CA 1.580 58.016 56.400 0.060 0.000 0.824 154 E CB -0.255 29.475 29.700 0.049 0.000 0.756 154 E HN 0.283 nan 8.360 nan 0.000 0.477 155 T N -2.913 111.717 114.554 0.126 0.000 3.069 155 T HA 0.509 4.885 4.350 0.044 0.000 0.252 155 T C 1.748 176.598 174.700 0.250 0.000 1.053 155 T CA 0.144 62.355 62.100 0.185 0.000 0.964 155 T CB 0.763 69.806 68.868 0.292 0.000 1.005 155 T HN 0.247 nan 8.240 nan 0.000 0.532 156 A N 1.725 124.653 122.820 0.180 0.000 1.940 156 A HA 0.087 4.433 4.320 0.044 0.000 0.219 156 A C 2.145 179.830 177.584 0.169 0.000 1.176 156 A CA 1.483 53.625 52.037 0.176 0.000 0.631 156 A CB -0.798 18.264 19.000 0.103 0.000 0.814 156 A HN 0.498 nan 8.150 nan 0.000 0.446 157 L N -0.460 120.834 121.223 0.118 0.000 1.994 157 L HA -0.092 4.274 4.340 0.044 0.000 0.208 157 L C 2.248 179.177 176.870 0.098 0.000 1.071 157 L CA 2.215 57.111 54.840 0.094 0.000 0.745 157 L CB -0.570 41.526 42.059 0.062 0.000 0.892 157 L HN 0.394 nan 8.230 nan 0.000 0.431 158 I N -1.567 119.042 120.570 0.064 0.000 2.286 158 I HA -0.308 3.888 4.170 0.044 0.000 0.248 158 I C 2.028 178.145 176.117 0.001 0.000 1.115 158 I CA 1.602 62.900 61.300 -0.002 0.000 1.392 158 I CB -0.196 37.742 38.000 -0.102 0.000 1.065 158 I HN 0.371 nan 8.210 nan 0.000 0.418 159 W N 0.901 122.231 121.300 0.051 0.000 2.402 159 W HA -0.145 4.533 4.660 0.030 0.000 0.286 159 W C 2.661 179.207 176.519 0.046 0.000 1.221 159 W CA 1.186 58.553 57.345 0.036 0.000 1.257 159 W CB -0.099 29.369 29.460 0.013 0.000 1.120 159 W HN 0.011 nan 8.180 nan 0.000 0.551 160 K N 0.583 121.148 120.400 0.275 0.000 2.026 160 K HA -0.198 4.149 4.320 0.044 0.000 0.208 160 K C 1.808 178.506 176.600 0.164 0.000 1.048 160 K CA 1.517 57.915 56.287 0.186 0.000 0.929 160 K CB -0.514 32.064 32.500 0.131 0.000 0.713 160 K HN 0.158 nan 8.250 nan 0.000 0.439 161 L N 0.506 121.814 121.223 0.142 0.000 2.017 161 L HA -0.192 4.175 4.340 0.044 0.000 0.208 161 L C 2.424 179.396 176.870 0.171 0.000 1.073 161 L CA 0.930 55.847 54.840 0.129 0.000 0.745 161 L CB -0.475 41.654 42.059 0.116 0.000 0.894 161 L HN 0.049 nan 8.230 nan 0.000 0.432 162 V N -0.129 119.898 119.914 0.188 0.000 2.295 162 V HA -0.295 3.851 4.120 0.044 0.000 0.246 162 V C 2.161 178.442 176.094 0.312 0.000 1.049 162 V CA 1.980 64.442 62.300 0.269 0.000 1.024 162 V CB -0.534 31.318 31.823 0.049 0.000 0.648 162 V HN 0.432 nan 8.190 nan 0.000 0.447 163 D N -0.134 120.434 120.400 0.280 0.000 2.123 163 D HA -0.172 4.494 4.640 0.044 0.000 0.196 163 D C 2.224 178.646 176.300 0.204 0.000 0.992 163 D CA 1.349 55.488 54.000 0.232 0.000 0.833 163 D CB -0.201 40.716 40.800 0.196 0.000 0.954 163 D HN 0.570 nan 8.370 nan 0.000 0.455 164 E N 0.434 120.745 120.200 0.185 0.000 2.106 164 E HA -0.076 4.300 4.350 0.044 0.000 0.192 164 E C 2.083 178.800 176.600 0.194 0.000 0.984 164 E CA 0.855 57.354 56.400 0.166 0.000 0.806 164 E CB -0.014 29.759 29.700 0.123 0.000 0.750 164 E HN 0.197 nan 8.360 nan 0.000 0.458 165 A N 1.432 124.368 122.820 0.195 0.000 1.930 165 A HA -0.230 4.116 4.320 0.044 0.000 0.217 165 A C 1.910 179.665 177.584 0.285 0.000 1.175 165 A CA 1.347 53.477 52.037 0.153 0.000 0.627 165 A CB -0.327 18.688 19.000 0.025 0.000 0.815 165 A HN 0.151 nan 8.150 nan 0.000 0.443 166 E N -0.766 119.663 120.200 0.381 0.000 2.051 166 E HA -0.231 4.145 4.350 0.044 0.000 0.192 166 E C 2.068 178.826 176.600 0.263 0.000 0.991 166 E CA 1.299 57.916 56.400 0.363 0.000 0.799 166 E CB -0.119 29.748 29.700 0.278 0.000 0.748 166 E HN 0.659 nan 8.360 nan 0.000 0.449 167 E N 0.508 120.844 120.200 0.227 0.000 2.085 167 E HA -0.217 4.159 4.350 0.044 0.000 0.194 167 E C 1.572 178.309 176.600 0.228 0.000 0.994 167 E CA 1.315 57.826 56.400 0.185 0.000 0.801 167 E CB -0.384 29.410 29.700 0.157 0.000 0.743 167 E HN 0.363 nan 8.360 nan 0.000 0.453 168 W N 0.604 121.974 121.300 0.115 0.000 2.335 168 W HA -0.177 4.507 4.660 0.041 0.000 0.311 168 W C 1.853 178.500 176.519 0.214 0.000 1.213 168 W CA 2.042 59.458 57.345 0.119 0.000 1.274 168 W CB -0.353 29.054 29.460 -0.087 0.000 1.148 168 W HN 0.118 nan 8.180 nan 0.000 0.498 169 L N 0.309 121.768 121.223 0.394 0.000 2.083 169 L HA -0.248 4.118 4.340 0.044 0.000 0.209 169 L C 1.845 178.787 176.870 0.120 0.000 1.083 169 L CA 1.904 56.920 54.840 0.294 0.000 0.752 169 L CB -1.055 41.218 42.059 0.355 0.000 0.899 169 L HN 0.077 nan 8.230 nan 0.000 0.433 170 N N -1.124 117.641 118.700 0.109 0.000 2.453 170 N HA -0.118 4.648 4.740 0.044 0.000 0.183 170 N C 1.104 176.587 175.510 -0.046 0.000 1.041 170 N CA 1.400 54.474 53.050 0.041 0.000 0.900 170 N CB 0.141 38.661 38.487 0.054 0.000 0.961 170 N HN 0.410 nan 8.380 nan 0.000 0.443 171 T N -3.740 110.753 114.554 -0.102 0.000 3.145 171 T HA 0.245 4.621 4.350 0.044 0.000 0.281 171 T C -0.301 174.009 174.700 -0.651 0.000 1.003 171 T CA -0.388 61.543 62.100 -0.282 0.000 0.901 171 T CB 0.018 68.741 68.868 -0.241 0.000 1.112 171 T HN 0.019 nan 8.240 nan 0.000 0.535 172 H N 1.265 120.047 119.070 -0.480 0.000 2.928 172 H HA 0.676 5.258 4.556 0.043 0.000 0.371 172 H C -0.160 174.970 175.328 -0.331 0.000 1.186 172 H CA -0.577 55.131 56.048 -0.567 0.000 1.134 172 H CB 1.922 30.906 29.762 -1.298 0.000 1.824 172 H HN 0.264 nan 8.280 nan 0.000 0.554 173 T N -0.773 113.723 114.554 -0.097 0.000 2.940 173 T HA 0.685 5.061 4.350 0.044 0.000 0.288 173 T C -1.121 173.641 174.700 0.103 0.000 1.033 173 T CA -0.850 61.203 62.100 -0.078 0.000 1.033 173 T CB 1.153 69.963 68.868 -0.096 0.000 1.079 173 T HN 0.645 nan 8.240 nan 0.000 0.496 174 Y N -0.652 119.683 120.300 0.057 0.000 2.581 174 Y HA 0.631 5.206 4.550 0.042 0.000 0.337 174 Y C 0.181 176.128 175.900 0.078 0.000 1.108 174 Y CA -1.305 56.862 58.100 0.113 0.000 1.033 174 Y CB 1.059 39.645 38.460 0.210 0.000 1.318 174 Y HN 0.693 nan 8.280 nan 0.000 0.459 175 E N -0.960 119.381 120.200 0.235 0.000 2.476 175 E HA 0.184 4.560 4.350 0.044 0.000 0.199 175 E C -0.303 176.421 176.600 0.207 0.000 1.021 175 E CA -0.021 56.460 56.400 0.135 0.000 0.907 175 E CB 0.172 29.923 29.700 0.084 0.000 0.974 175 E HN 0.513 nan 8.360 nan 0.000 0.489 176 T N 4.225 118.979 114.554 0.334 0.000 2.831 176 T HA 0.095 4.472 4.350 0.044 0.000 0.291 176 T C -2.316 172.508 174.700 0.206 0.000 0.981 176 T CA -0.701 61.534 62.100 0.224 0.000 1.174 176 T CB 0.339 69.302 68.868 0.158 0.000 0.929 176 T HN 0.097 nan 8.240 nan 0.000 0.532 177 P HA 0.351 nan 4.420 nan 0.000 0.275 177 P C -0.494 176.816 177.300 0.017 0.000 1.227 177 P CA -0.394 62.743 63.100 0.061 0.000 0.781 177 P CB 0.490 32.191 31.700 0.001 0.000 0.906 178 I N 3.612 124.205 120.570 0.038 0.000 2.359 178 I HA 0.306 4.503 4.170 0.044 0.000 0.284 178 I C -0.171 175.938 176.117 -0.013 0.000 1.018 178 I CA -0.393 60.911 61.300 0.006 0.000 1.173 178 I CB 0.535 38.570 38.000 0.058 0.000 1.326 178 I HN 0.063 nan 8.210 nan 0.000 0.462 179 L N 5.383 126.550 121.223 -0.093 0.000 2.334 179 L HA 0.504 4.871 4.340 0.044 0.000 0.273 179 L C -0.069 176.891 176.870 0.151 0.000 1.013 179 L CA -1.052 53.753 54.840 -0.060 0.000 0.816 179 L CB 1.810 43.660 42.059 -0.349 0.000 1.278 179 L HN 0.400 nan 8.230 nan 0.000 0.431 180 K N 2.295 122.817 120.400 0.203 0.000 2.349 180 K HA 0.065 4.412 4.320 0.044 0.000 0.288 180 K C -0.746 176.089 176.600 0.392 0.000 1.058 180 K CA -0.169 56.258 56.287 0.234 0.000 0.953 180 K CB 0.529 33.080 32.500 0.085 0.000 0.997 180 K HN 0.460 nan 8.250 nan 0.000 0.477 181 W N 6.140 127.587 121.300 0.244 0.000 2.304 181 W HA 0.075 4.759 4.660 0.041 0.000 0.313 181 W C -0.732 175.682 176.519 -0.174 0.000 1.323 181 W CA -0.280 57.134 57.345 0.116 0.000 1.223 181 W CB 0.891 30.397 29.460 0.076 0.000 1.237 181 W HN 0.505 nan 8.180 nan 0.000 0.535 182 Q N 4.967 124.039 119.800 -1.214 0.000 2.673 182 Q HA 0.050 4.416 4.340 0.044 0.000 0.224 182 Q C 1.306 176.754 176.000 -0.920 0.000 1.226 182 Q CA 0.069 55.169 55.803 -1.171 0.000 1.019 182 Q CB 0.640 28.259 28.738 -1.866 0.000 1.312 182 Q HN 0.503 nan 8.270 nan 0.000 0.566 183 T N 1.175 115.547 114.554 -0.303 0.000 2.759 183 T HA -0.179 4.197 4.350 0.044 0.000 0.269 183 T C 1.235 175.874 174.700 -0.101 0.000 1.042 183 T CA 1.893 63.996 62.100 0.005 0.000 1.140 183 T CB 0.015 68.962 68.868 0.131 0.000 0.864 183 T HN 0.594 nan 8.240 nan 0.000 0.455 184 D N 1.380 121.661 120.400 -0.198 0.000 2.218 184 D HA -0.102 4.564 4.640 0.044 0.000 0.204 184 D C 1.732 177.936 176.300 -0.161 0.000 0.976 184 D CA 1.174 55.085 54.000 -0.148 0.000 0.853 184 D CB -0.234 40.480 40.800 -0.144 0.000 0.939 184 D HN 0.324 nan 8.370 nan 0.000 0.481 185 K N -1.392 118.815 120.400 -0.322 0.000 2.313 185 K HA 0.112 4.459 4.320 0.044 0.000 0.197 185 K C 0.898 177.499 176.600 0.002 0.000 1.061 185 K CA 0.118 56.252 56.287 -0.254 0.000 0.980 185 K CB 0.370 32.565 32.500 -0.508 0.000 0.888 185 K HN 0.114 nan 8.250 nan 0.000 0.502 186 W N 1.236 122.419 121.300 -0.194 0.000 3.005 186 W HA 0.405 5.093 4.660 0.046 0.000 0.374 186 W C 0.566 177.178 176.519 0.154 0.000 1.076 186 W CA 0.064 57.321 57.345 -0.147 0.000 1.794 186 W CB -0.473 28.590 29.460 -0.661 0.000 1.113 186 W HN 0.170 nan 8.180 nan 0.000 0.584 187 G N 1.973 110.957 108.800 0.308 0.000 2.741 187 G HA2 -0.258 3.728 3.960 0.044 0.000 0.222 187 G HA3 -0.258 3.728 3.960 0.044 0.000 0.222 187 G C 0.100 175.265 174.900 0.441 0.000 1.364 187 G CA -0.282 44.998 45.100 0.300 0.000 0.866 187 G HN 0.257 nan 8.290 nan 0.000 0.555 188 E N -0.651 119.709 120.200 0.268 0.000 2.374 188 E HA 0.502 4.878 4.350 0.044 0.000 0.260 188 E C 0.641 177.235 176.600 -0.010 0.000 1.101 188 E CA -0.609 55.899 56.400 0.180 0.000 0.907 188 E CB 1.482 31.219 29.700 0.063 0.000 1.014 188 E HN 0.923 nan 8.360 nan 0.000 0.427 189 I N 1.461 121.857 120.570 -0.289 0.000 2.815 189 I HA -0.089 4.107 4.170 0.044 0.000 0.291 189 I C 0.355 176.161 176.117 -0.517 0.000 1.209 189 I CA -0.005 60.788 61.300 -0.845 0.000 1.431 189 I CB 0.402 38.036 38.000 -0.610 0.000 1.351 189 I HN 0.513 nan 8.210 nan 0.000 0.585 190 K N 6.644 126.675 120.400 -0.616 0.000 2.473 190 K HA 0.142 4.488 4.320 0.044 0.000 0.277 190 K C 0.536 176.967 176.600 -0.281 0.000 1.052 190 K CA 1.228 57.309 56.287 -0.343 0.000 1.114 190 K CB -0.227 32.095 32.500 -0.297 0.000 0.869 190 K HN 0.850 nan 8.250 nan 0.000 0.481 191 A N 3.291 125.981 122.820 -0.217 0.000 2.899 191 A HA -0.216 4.130 4.320 0.044 0.000 0.257 191 A C 0.225 177.637 177.584 -0.286 0.000 1.335 191 A CA 0.878 52.770 52.037 -0.242 0.000 0.924 191 A CB -2.304 16.529 19.000 -0.279 0.000 1.105 191 A HN 0.874 nan 8.150 nan 0.000 0.765 192 D N -1.411 118.863 120.400 -0.210 0.000 2.836 192 D HA -0.054 4.612 4.640 0.044 0.000 0.220 192 D C 0.950 177.183 176.300 -0.112 0.000 1.094 192 D CA 0.866 54.786 54.000 -0.132 0.000 0.820 192 D CB 0.108 40.867 40.800 -0.069 0.000 1.171 192 D HN 0.504 nan 8.370 nan 0.000 0.507 193 Y N 2.673 122.937 120.300 -0.060 0.000 2.352 193 Y HA -0.027 4.550 4.550 0.044 0.000 0.292 193 Y C 2.148 178.027 175.900 -0.035 0.000 1.136 193 Y CA 0.925 58.997 58.100 -0.047 0.000 1.227 193 Y CB -0.455 37.982 38.460 -0.039 0.000 0.991 193 Y HN 0.682 nan 8.280 nan 0.000 0.545 194 G N 0.000 108.875 108.800 0.125 0.000 5.446 194 G HA2 0.000 3.986 3.960 0.044 0.000 0.244 194 G HA3 0.000 3.986 3.960 0.044 0.000 0.244 194 G CA 0.000 45.139 45.100 0.065 0.000 0.502 194 G HN 0.000 nan 8.290 nan 0.000 0.925