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 2g8f_1_A DATA FIRST_RESID 61 DATA SEQUENCE EEIIWESLSV DVGSQGNPGI VEYKGVDTKT GEVLFEREPI PIGTNNMGEF DATA SEQUENCE LAIVHGLRYL KERNSRKPIY SDSQTAIKWV KDKKAKSTLV RNEETALIWK DATA SEQUENCE LVDEAEEWLN THTYETPILK WQTDKWGAIK ADY 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 0.000 176.735 176.600 0.225 0.000 1.382 61 E CA 0.000 56.526 56.400 0.210 0.000 0.976 61 E CB 0.000 29.762 29.700 0.104 0.000 0.812 62 E N 0.448 120.708 120.200 0.101 0.000 2.200 62 E HA 0.587 4.957 4.350 0.034 0.000 0.283 62 E C -0.276 176.177 176.600 -0.244 0.000 1.015 62 E CA -0.613 55.759 56.400 -0.046 0.000 0.819 62 E CB 2.110 31.807 29.700 -0.006 0.000 1.081 62 E HN 0.489 nan 8.360 nan 0.000 0.397 63 I N 3.837 124.008 120.570 -0.666 0.000 2.556 63 I HA 0.024 4.214 4.170 0.034 0.000 0.284 63 I C 0.228 175.961 176.117 -0.641 0.000 1.114 63 I CA -0.007 60.614 61.300 -1.132 0.000 1.418 63 I CB 0.430 37.316 38.000 -1.856 0.000 1.394 63 I HN 0.417 nan 8.210 nan 0.000 0.552 64 I N 6.575 127.000 120.570 -0.241 0.000 2.269 64 I HA 0.017 4.207 4.170 0.034 0.000 0.293 64 I C 0.264 176.370 176.117 -0.018 0.000 1.106 64 I CA -0.103 61.175 61.300 -0.037 0.000 1.248 64 I CB 0.261 38.297 38.000 0.061 0.000 1.444 64 I HN 0.747 nan 8.210 nan 0.000 0.497 65 W N 2.891 124.236 121.300 0.075 0.000 2.392 65 W HA -0.130 4.551 4.660 0.035 0.000 0.279 65 W C 1.482 178.047 176.519 0.077 0.000 1.225 65 W CA 0.156 57.539 57.345 0.064 0.000 1.233 65 W CB 0.054 29.518 29.460 0.007 0.000 1.122 65 W HN 0.455 nan 8.180 nan 0.000 0.561 66 E N 1.718 122.068 120.200 0.250 0.000 1.852 66 E HA 0.151 4.521 4.350 0.034 0.000 0.276 66 E C -0.211 176.467 176.600 0.129 0.000 1.163 66 E CA -0.100 56.399 56.400 0.165 0.000 1.117 66 E CB -0.358 29.416 29.700 0.123 0.000 1.124 66 E HN 0.023 nan 8.360 nan 0.000 0.458 67 S N 2.263 118.051 115.700 0.148 0.000 2.672 67 S HA 0.487 4.977 4.470 0.034 0.000 0.271 67 S C -1.285 173.384 174.600 0.115 0.000 1.171 67 S CA -1.134 57.136 58.200 0.117 0.000 0.817 67 S CB 1.200 64.486 63.200 0.142 0.000 1.150 67 S HN 0.240 nan 8.310 nan 0.000 0.478 68 L N 1.204 122.479 121.223 0.087 0.000 2.322 68 L HA 0.818 5.178 4.340 0.034 0.000 0.281 68 L C -0.830 176.070 176.870 0.050 0.000 1.014 68 L CA 0.098 54.964 54.840 0.044 0.000 0.815 68 L CB 1.887 43.978 42.059 0.054 0.000 1.247 68 L HN 0.806 nan 8.230 nan 0.000 0.421 69 S N 3.945 119.627 115.700 -0.031 0.000 2.454 69 S HA 0.803 5.293 4.470 0.034 0.000 0.306 69 S C -0.719 173.799 174.600 -0.137 0.000 1.100 69 S CA -0.527 57.637 58.200 -0.061 0.000 1.087 69 S CB 1.590 64.659 63.200 -0.218 0.000 1.019 69 S HN 0.674 nan 8.310 nan 0.000 0.480 70 V N 0.319 120.189 119.914 -0.073 0.000 3.001 70 V HA 0.958 5.099 4.120 0.034 0.000 0.314 70 V C -1.166 174.912 176.094 -0.028 0.000 1.099 70 V CA -0.772 61.493 62.300 -0.059 0.000 0.989 70 V CB 2.169 34.008 31.823 0.028 0.000 1.040 70 V HN 0.744 nan 8.190 nan 0.000 0.434 71 D N 0.301 120.725 120.400 0.039 0.000 2.663 71 D HA 0.495 5.156 4.640 0.034 0.000 0.233 71 D C -1.506 174.935 176.300 0.235 0.000 1.240 71 D CA -0.203 53.851 54.000 0.090 0.000 0.774 71 D CB 2.493 43.322 40.800 0.048 0.000 1.443 71 D HN 0.736 nan 8.370 nan 0.000 0.441 72 V N 0.932 120.945 119.914 0.165 0.000 2.863 72 V HA 0.951 5.091 4.120 0.034 0.000 0.307 72 V C 0.185 176.255 176.094 -0.040 0.000 1.061 72 V CA 0.373 62.744 62.300 0.117 0.000 1.024 72 V CB 1.430 33.279 31.823 0.044 0.000 1.049 72 V HN 0.658 nan 8.190 nan 0.000 0.471 73 G N 2.639 111.186 108.800 -0.422 0.000 2.638 73 G HA2 0.676 4.657 3.960 0.034 0.000 0.302 73 G HA3 0.676 4.657 3.960 0.034 0.000 0.302 73 G C -0.975 173.647 174.900 -0.463 0.000 1.365 73 G CA 0.150 44.737 45.100 -0.855 0.000 0.987 73 G HN 1.351 nan 8.290 nan 0.000 0.495 74 S N 0.278 115.806 115.700 -0.288 0.000 2.596 74 S HA 0.667 5.157 4.470 0.034 0.000 0.270 74 S C -1.171 173.357 174.600 -0.119 0.000 1.155 74 S CA -0.757 57.340 58.200 -0.173 0.000 0.827 74 S CB 2.219 65.355 63.200 -0.107 0.000 1.130 74 S HN 0.787 nan 8.310 nan 0.000 0.467 75 Q N 1.058 120.807 119.800 -0.085 0.000 2.464 75 Q HA 0.536 4.896 4.340 0.034 0.000 0.256 75 Q C -0.002 175.974 176.000 -0.040 0.000 1.020 75 Q CA 0.207 55.977 55.803 -0.055 0.000 0.716 75 Q CB 0.432 29.140 28.738 -0.049 0.000 1.230 75 Q HN 1.847 nan 8.270 nan 0.000 0.494 76 G N 2.793 111.573 108.800 -0.033 0.000 2.699 76 G HA2 -0.205 3.776 3.960 0.034 0.000 0.686 76 G HA3 -0.205 3.776 3.960 0.034 0.000 0.686 76 G C -1.151 173.735 174.900 -0.024 0.000 1.301 76 G CA -0.475 44.611 45.100 -0.022 0.000 0.816 76 G HN 0.678 nan 8.290 nan 0.000 0.595 77 N N 0.608 119.300 118.700 -0.014 0.000 2.699 77 N HA 0.564 5.325 4.740 0.034 0.000 0.271 77 N C -2.356 173.153 175.510 -0.000 0.000 1.216 77 N CA -0.906 52.137 53.050 -0.011 0.000 0.844 77 N CB 1.177 39.656 38.487 -0.013 0.000 1.462 77 N HN 0.582 nan 8.380 nan 0.000 0.555 78 P HA 0.565 nan 4.420 nan 0.000 0.269 78 P C 0.172 177.468 177.300 -0.007 0.000 1.209 78 P CA -0.168 62.931 63.100 -0.000 0.000 0.776 78 P CB 1.041 32.748 31.700 0.012 0.000 0.876 79 G N 0.245 109.035 108.800 -0.016 0.000 2.500 79 G HA2 0.352 4.332 3.960 0.034 0.000 0.299 79 G HA3 0.352 4.332 3.960 0.034 0.000 0.299 79 G C -1.179 173.702 174.900 -0.031 0.000 1.242 79 G CA -0.910 44.178 45.100 -0.021 0.000 0.859 79 G HN 0.474 nan 8.290 nan 0.000 0.481 80 I N 0.808 121.355 120.570 -0.039 0.000 2.618 80 I HA 0.330 4.520 4.170 0.034 0.000 0.284 80 I C -0.105 175.969 176.117 -0.072 0.000 1.146 80 I CA -0.006 61.264 61.300 -0.050 0.000 1.425 80 I CB 0.943 38.912 38.000 -0.052 0.000 1.383 80 I HN 0.057 nan 8.210 nan 0.000 0.562 81 V N 6.389 126.261 119.914 -0.069 0.000 2.735 81 V HA 0.510 4.650 4.120 0.034 0.000 0.310 81 V C -0.243 175.795 176.094 -0.093 0.000 1.061 81 V CA -0.459 61.793 62.300 -0.079 0.000 0.913 81 V CB 2.010 33.813 31.823 -0.033 0.000 1.005 81 V HN 0.937 nan 8.190 nan 0.000 0.428 82 E N 3.699 123.820 120.200 -0.132 0.000 2.456 82 E HA 0.796 5.166 4.350 0.034 0.000 0.278 82 E C -1.827 174.749 176.600 -0.038 0.000 1.034 82 E CA -0.899 55.408 56.400 -0.154 0.000 0.846 82 E CB 2.520 32.110 29.700 -0.185 0.000 1.460 82 E HN 0.664 nan 8.360 nan 0.000 0.463 83 Y N -1.343 118.982 120.300 0.042 0.000 2.656 83 Y HA 0.698 5.270 4.550 0.036 0.000 0.334 83 Y C -1.673 174.356 175.900 0.216 0.000 1.179 83 Y CA -1.133 57.062 58.100 0.158 0.000 1.050 83 Y CB 1.289 39.808 38.460 0.098 0.000 1.308 83 Y HN 0.914 nan 8.280 nan 0.000 0.456 84 K N 0.689 121.356 120.400 0.445 0.000 2.555 84 K HA 0.869 5.209 4.320 0.034 0.000 0.279 84 K C -1.363 175.087 176.600 -0.251 0.000 0.986 84 K CA -0.992 55.344 56.287 0.081 0.000 0.880 84 K CB 2.334 34.760 32.500 -0.123 0.000 1.474 84 K HN 1.277 nan 8.250 nan 0.000 0.433 85 G N 0.707 108.888 108.800 -1.032 0.000 2.542 85 G HA2 0.631 4.611 3.960 0.034 0.000 0.311 85 G HA3 0.631 4.611 3.960 0.034 0.000 0.311 85 G C -0.969 173.427 174.900 -0.841 0.000 1.298 85 G CA -0.684 43.676 45.100 -1.233 0.000 0.973 85 G HN 0.815 nan 8.290 nan 0.000 0.487 86 V N -0.880 118.738 119.914 -0.493 0.000 3.078 86 V HA 0.668 4.808 4.120 0.034 0.000 0.311 86 V C -0.848 175.124 176.094 -0.203 0.000 1.138 86 V CA -1.283 60.820 62.300 -0.328 0.000 1.007 86 V CB 2.205 33.869 31.823 -0.266 0.000 1.045 86 V HN 0.630 nan 8.190 nan 0.000 0.432 87 D N 1.729 122.056 120.400 -0.122 0.000 2.371 87 D HA 0.167 4.827 4.640 0.034 0.000 0.256 87 D C 1.167 177.467 176.300 -0.001 0.000 1.193 87 D CA 0.503 54.485 54.000 -0.030 0.000 0.881 87 D CB 1.925 42.726 40.800 0.002 0.000 1.143 87 D HN 0.775 nan 8.370 nan 0.000 0.473 88 T N 3.824 118.409 114.554 0.052 0.000 2.759 88 T HA -0.193 4.178 4.350 0.034 0.000 0.269 88 T C 1.739 176.615 174.700 0.293 0.000 1.042 88 T CA 1.129 63.289 62.100 0.100 0.000 1.140 88 T CB 0.125 69.074 68.868 0.135 0.000 0.864 88 T HN 0.476 nan 8.240 nan 0.000 0.455 89 K N 0.521 121.095 120.400 0.290 0.000 2.062 89 K HA -0.083 4.258 4.320 0.034 0.000 0.205 89 K C 2.373 179.003 176.600 0.049 0.000 1.051 89 K CA 1.595 58.026 56.287 0.240 0.000 0.941 89 K CB 0.030 32.621 32.500 0.152 0.000 0.719 89 K HN 0.505 nan 8.250 nan 0.000 0.440 90 T N -4.772 109.800 114.554 0.029 0.000 2.990 90 T HA 0.242 4.612 4.350 0.034 0.000 0.249 90 T C 1.312 175.993 174.700 -0.032 0.000 1.039 90 T CA 0.547 62.636 62.100 -0.018 0.000 1.036 90 T CB 0.759 69.614 68.868 -0.021 0.000 0.994 90 T HN 0.329 nan 8.240 nan 0.000 0.489 91 G N 1.741 110.519 108.800 -0.037 0.000 2.176 91 G HA2 -0.279 3.701 3.960 0.034 0.000 0.253 91 G HA3 -0.279 3.701 3.960 0.034 0.000 0.253 91 G C -0.110 174.730 174.900 -0.100 0.000 0.979 91 G CA 0.242 45.295 45.100 -0.079 0.000 0.641 91 G HN 0.945 nan 8.290 nan 0.000 0.530 92 E N 0.882 121.035 120.200 -0.078 0.000 2.480 92 E HA 0.311 4.681 4.350 0.034 0.000 0.258 92 E C 0.550 177.076 176.600 -0.124 0.000 0.984 92 E CA -0.323 56.029 56.400 -0.080 0.000 0.930 92 E CB 0.525 30.197 29.700 -0.046 0.000 0.936 92 E HN 0.209 nan 8.360 nan 0.000 0.466 93 V N 7.328 127.160 119.914 -0.137 0.000 2.446 93 V HA -0.029 4.111 4.120 0.034 0.000 0.276 93 V C 1.210 177.203 176.094 -0.168 0.000 1.030 93 V CA 0.209 62.393 62.300 -0.193 0.000 1.033 93 V CB 0.670 32.392 31.823 -0.169 0.000 0.993 93 V HN 0.769 nan 8.190 nan 0.000 0.477 94 L N 5.402 126.456 121.223 -0.282 0.000 2.354 94 L HA 0.327 4.687 4.340 0.034 0.000 0.212 94 L C 0.309 177.133 176.870 -0.078 0.000 1.091 94 L CA 0.668 55.388 54.840 -0.200 0.000 0.828 94 L CB 0.059 41.906 42.059 -0.354 0.000 0.973 94 L HN 0.731 nan 8.230 nan 0.000 0.461 95 F N -1.988 117.872 119.950 -0.150 0.000 2.719 95 F HA 0.688 5.233 4.527 0.029 0.000 0.309 95 F C -1.029 174.725 175.800 -0.076 0.000 1.138 95 F CA -1.476 56.481 58.000 -0.070 0.000 0.943 95 F CB 1.273 40.273 39.000 -0.000 0.000 1.304 95 F HN -0.205 nan 8.300 nan 0.000 0.445 96 E N 1.628 121.943 120.200 0.192 0.000 2.335 96 E HA 0.494 4.864 4.350 0.034 0.000 0.280 96 E C -1.785 174.704 176.600 -0.184 0.000 0.918 96 E CA -0.956 55.446 56.400 0.004 0.000 0.765 96 E CB 2.014 31.694 29.700 -0.033 0.000 1.218 96 E HN 0.812 nan 8.360 nan 0.000 0.425 97 R N 2.778 122.975 120.500 -0.504 0.000 2.349 97 R HA 0.199 4.559 4.340 0.034 0.000 0.299 97 R C -0.562 175.530 176.300 -0.346 0.000 1.027 97 R CA -0.327 55.390 56.100 -0.638 0.000 0.958 97 R CB 1.011 30.490 30.300 -1.369 0.000 1.047 97 R HN 0.595 nan 8.270 nan 0.000 0.468 98 E N 5.044 125.106 120.200 -0.230 0.000 2.414 98 E HA 0.074 4.444 4.350 0.034 0.000 0.263 98 E C -1.930 174.588 176.600 -0.137 0.000 1.000 98 E CA -1.608 54.709 56.400 -0.139 0.000 0.914 98 E CB 0.489 30.131 29.700 -0.096 0.000 0.948 98 E HN 0.451 nan 8.360 nan 0.000 0.444 99 P HA -0.039 nan 4.420 nan 0.000 0.264 99 P C -0.897 176.363 177.300 -0.068 0.000 1.183 99 P CA 0.722 63.767 63.100 -0.090 0.000 0.763 99 P CB 0.323 31.981 31.700 -0.070 0.000 0.807 100 I N 6.302 126.836 120.570 -0.061 0.000 2.339 100 I HA 0.219 4.409 4.170 0.034 0.000 0.290 100 I C -1.401 174.699 176.117 -0.029 0.000 0.994 100 I CA -2.313 58.966 61.300 -0.035 0.000 1.191 100 I CB 1.800 39.785 38.000 -0.024 0.000 1.343 100 I HN 0.284 nan 8.210 nan 0.000 0.458 101 P HA -0.148 nan 4.420 nan 0.000 0.217 101 P C -0.066 177.228 177.300 -0.010 0.000 1.162 101 P CA 1.543 64.635 63.100 -0.012 0.000 0.901 101 P CB 0.200 31.899 31.700 -0.001 0.000 0.793 102 I N -2.008 118.560 120.570 -0.004 0.000 2.534 102 I HA 0.578 4.769 4.170 0.034 0.000 0.288 102 I C 0.422 176.528 176.117 -0.018 0.000 1.077 102 I CA -0.316 60.981 61.300 -0.004 0.000 1.051 102 I CB 1.465 39.474 38.000 0.015 0.000 1.234 102 I HN 0.003 nan 8.210 nan 0.000 0.425 103 G N 3.514 112.295 108.800 -0.031 0.000 2.550 103 G HA2 0.620 4.601 3.960 0.034 0.000 0.293 103 G HA3 0.620 4.601 3.960 0.034 0.000 0.293 103 G C -1.035 173.838 174.900 -0.046 0.000 1.402 103 G CA -0.363 44.700 45.100 -0.062 0.000 0.784 103 G HN 0.607 nan 8.290 nan 0.000 0.482 104 T N -1.760 112.762 114.554 -0.053 0.000 2.952 104 T HA 0.421 4.791 4.350 0.034 0.000 0.286 104 T C 1.509 176.203 174.700 -0.009 0.000 1.024 104 T CA 0.075 62.163 62.100 -0.020 0.000 1.029 104 T CB 1.745 70.614 68.868 0.002 0.000 1.094 104 T HN 0.699 nan 8.240 nan 0.000 0.515 105 N N 2.335 121.027 118.700 -0.013 0.000 2.069 105 N HA -0.206 4.554 4.740 0.034 0.000 0.191 105 N C 1.109 176.606 175.510 -0.021 0.000 1.031 105 N CA 1.563 54.601 53.050 -0.021 0.000 0.852 105 N CB -1.075 37.393 38.487 -0.031 0.000 1.018 105 N HN 0.615 nan 8.380 nan 0.000 0.423 106 N N 0.716 119.392 118.700 -0.040 0.000 2.188 106 N HA -0.028 4.732 4.740 0.034 0.000 0.184 106 N C 1.874 177.427 175.510 0.072 0.000 1.018 106 N CA 0.985 53.959 53.050 -0.126 0.000 0.858 106 N CB -0.277 38.022 38.487 -0.314 0.000 0.989 106 N HN 0.406 nan 8.380 nan 0.000 0.426 107 M N 0.147 119.852 119.600 0.176 0.000 2.132 107 M HA -0.034 4.466 4.480 0.034 0.000 0.263 107 M C 2.283 178.704 176.300 0.202 0.000 1.065 107 M CA 1.569 57.003 55.300 0.224 0.000 1.122 107 M CB -0.510 32.075 32.600 -0.026 0.000 1.365 107 M HN 0.147 nan 8.290 nan 0.000 0.411 108 G N -0.013 108.853 108.800 0.109 0.000 2.418 108 G HA2 -0.176 3.804 3.960 0.034 0.000 0.217 108 G HA3 -0.176 3.804 3.960 0.034 0.000 0.217 108 G C 1.436 176.375 174.900 0.064 0.000 1.158 108 G CA 0.598 45.768 45.100 0.116 0.000 0.771 108 G HN 0.374 nan 8.290 nan 0.000 0.545 109 E N 0.010 120.239 120.200 0.049 0.000 2.110 109 E HA -0.119 4.252 4.350 0.034 0.000 0.193 109 E C 2.083 178.698 176.600 0.025 0.000 0.988 109 E CA 0.642 57.047 56.400 0.009 0.000 0.804 109 E CB -0.321 29.362 29.700 -0.028 0.000 0.745 109 E HN 0.505 nan 8.360 nan 0.000 0.458 110 F N 1.648 121.583 119.950 -0.026 0.000 2.113 110 F HA -0.128 4.420 4.527 0.035 0.000 0.297 110 F C 2.171 177.942 175.800 -0.048 0.000 1.103 110 F CA 1.115 59.148 58.000 0.056 0.000 1.248 110 F CB -0.338 38.846 39.000 0.306 0.000 0.999 110 F HN -0.113 nan 8.300 nan 0.000 0.475 111 L N 0.065 121.223 121.223 -0.108 0.000 2.079 111 L HA -0.210 4.150 4.340 0.034 0.000 0.210 111 L C 2.777 179.176 176.870 -0.785 0.000 1.081 111 L CA 1.122 55.744 54.840 -0.363 0.000 0.752 111 L CB -1.263 40.746 42.059 -0.083 0.000 0.896 111 L HN 0.300 nan 8.230 nan 0.000 0.433 112 A N 0.344 122.655 122.820 -0.849 0.000 1.898 112 A HA -0.154 4.186 4.320 0.034 0.000 0.216 112 A C 2.199 179.560 177.584 -0.372 0.000 1.181 112 A CA 1.387 52.903 52.037 -0.869 0.000 0.620 112 A CB -0.524 18.251 19.000 -0.376 0.000 0.819 112 A HN 0.342 nan 8.150 nan 0.000 0.442 113 I N -0.474 119.918 120.570 -0.296 0.000 2.202 113 I HA -0.188 4.003 4.170 0.034 0.000 0.242 113 I C 2.318 178.244 176.117 -0.317 0.000 1.091 113 I CA 1.049 62.219 61.300 -0.215 0.000 1.368 113 I CB -0.351 37.559 38.000 -0.151 0.000 1.058 113 I HN 0.138 nan 8.210 nan 0.000 0.410 114 V N 0.360 119.991 119.914 -0.471 0.000 2.343 114 V HA -0.331 3.809 4.120 0.034 0.000 0.247 114 V C 2.490 178.268 176.094 -0.527 0.000 1.051 114 V CA 2.244 64.242 62.300 -0.502 0.000 1.036 114 V CB -0.964 30.515 31.823 -0.574 0.000 0.654 114 V HN 0.457 nan 8.190 nan 0.000 0.451 115 H N 0.713 119.441 119.070 -0.569 0.000 2.387 115 H HA -0.061 4.517 4.556 0.037 0.000 0.299 115 H C 2.233 177.208 175.328 -0.588 0.000 1.090 115 H CA 1.721 57.404 56.048 -0.607 0.000 1.332 115 H CB -0.549 28.855 29.762 -0.597 0.000 1.386 115 H HN 0.364 nan 8.280 nan 0.000 0.516 116 G N 0.276 108.879 108.800 -0.328 0.000 2.440 116 G HA2 -0.230 3.751 3.960 0.034 0.000 0.218 116 G HA3 -0.230 3.751 3.960 0.034 0.000 0.218 116 G C 1.734 176.536 174.900 -0.165 0.000 1.154 116 G CA 0.920 45.970 45.100 -0.084 0.000 0.767 116 G HN 0.402 nan 8.290 nan 0.000 0.552 117 L N -0.261 120.774 121.223 -0.313 0.000 2.017 117 L HA -0.082 4.278 4.340 0.034 0.000 0.208 117 L C 3.221 179.856 176.870 -0.392 0.000 1.073 117 L CA 1.243 55.877 54.840 -0.342 0.000 0.745 117 L CB -0.326 41.428 42.059 -0.510 0.000 0.894 117 L HN 0.171 nan 8.230 nan 0.000 0.432 118 R N -1.304 118.753 120.500 -0.739 0.000 2.092 118 R HA -0.203 4.157 4.340 0.034 0.000 0.231 118 R C 2.277 178.300 176.300 -0.461 0.000 1.119 118 R CA 1.567 57.174 56.100 -0.821 0.000 0.970 118 R CB -0.554 29.019 30.300 -1.211 0.000 0.864 118 R HN 0.294 nan 8.270 nan 0.000 0.440 119 Y N 1.614 121.564 120.300 -0.584 0.000 2.145 119 Y HA -0.173 4.395 4.550 0.029 0.000 0.286 119 Y C 1.932 177.738 175.900 -0.158 0.000 1.145 119 Y CA 1.506 59.381 58.100 -0.375 0.000 1.148 119 Y CB -0.123 38.136 38.460 -0.334 0.000 0.981 119 Y HN -0.075 nan 8.280 nan 0.000 0.507 120 L N 0.201 121.441 121.223 0.028 0.000 2.072 120 L HA -0.179 4.181 4.340 0.034 0.000 0.205 120 L C 2.579 179.426 176.870 -0.039 0.000 1.079 120 L CA 1.644 56.493 54.840 0.017 0.000 0.752 120 L CB -0.574 41.538 42.059 0.089 0.000 0.906 120 L HN 0.141 nan 8.230 nan 0.000 0.436 121 K N 0.584 120.971 120.400 -0.021 0.000 2.057 121 K HA -0.266 4.074 4.320 0.034 0.000 0.207 121 K C 2.053 178.651 176.600 -0.003 0.000 1.049 121 K CA 1.741 58.056 56.287 0.048 0.000 0.931 121 K CB 0.054 32.657 32.500 0.171 0.000 0.714 121 K HN 0.050 nan 8.250 nan 0.000 0.440 122 E N 0.740 120.891 120.200 -0.082 0.000 2.204 122 E HA -0.141 4.229 4.350 0.034 0.000 0.195 122 E C 1.198 177.728 176.600 -0.117 0.000 0.990 122 E CA 1.352 57.692 56.400 -0.101 0.000 0.821 122 E CB 0.140 29.736 29.700 -0.173 0.000 0.750 122 E HN 0.245 nan 8.360 nan 0.000 0.477 123 R N -0.322 120.080 120.500 -0.162 0.000 2.359 123 R HA 0.246 4.607 4.340 0.034 0.000 0.231 123 R C -0.180 176.083 176.300 -0.061 0.000 0.913 123 R CA 0.493 56.510 56.100 -0.138 0.000 1.075 123 R CB -0.208 29.957 30.300 -0.224 0.000 1.087 123 R HN 0.206 nan 8.270 nan 0.000 0.515 124 N N 0.248 118.930 118.700 -0.030 0.000 2.735 124 N HA -0.194 4.566 4.740 0.034 0.000 0.248 124 N C -0.782 174.736 175.510 0.012 0.000 1.083 124 N CA 0.598 53.651 53.050 0.004 0.000 0.703 124 N CB -0.658 37.831 38.487 0.004 0.000 1.005 124 N HN 0.078 nan 8.380 nan 0.000 0.550 125 S N -0.499 115.209 115.700 0.013 0.000 2.480 125 S HA 0.417 4.907 4.470 0.034 0.000 0.286 125 S C 0.926 175.555 174.600 0.049 0.000 1.180 125 S CA -0.644 57.576 58.200 0.033 0.000 1.075 125 S CB 1.183 64.408 63.200 0.042 0.000 0.996 125 S HN 0.273 nan 8.310 nan 0.000 0.487 126 R N 2.295 122.825 120.500 0.049 0.000 2.359 126 R HA 0.187 4.548 4.340 0.034 0.000 0.231 126 R C 0.065 176.394 176.300 0.048 0.000 0.913 126 R CA -0.072 56.060 56.100 0.053 0.000 1.075 126 R CB 0.251 30.579 30.300 0.046 0.000 1.087 126 R HN 0.510 nan 8.270 nan 0.000 0.515 127 K N 2.262 122.693 120.400 0.052 0.000 2.414 127 K HA 0.067 4.408 4.320 0.034 0.000 0.272 127 K C -2.138 174.476 176.600 0.023 0.000 0.993 127 K CA -1.184 55.130 56.287 0.044 0.000 0.964 127 K CB 0.265 32.804 32.500 0.065 0.000 0.925 127 K HN -0.053 nan 8.250 nan 0.000 0.487 128 P HA 0.207 nan 4.420 nan 0.000 0.276 128 P C -0.572 176.672 177.300 -0.094 0.000 1.261 128 P CA -0.183 62.869 63.100 -0.079 0.000 0.800 128 P CB 0.789 32.386 31.700 -0.170 0.000 1.066 129 I N 0.679 121.182 120.570 -0.112 0.000 2.433 129 I HA 0.314 4.505 4.170 0.034 0.000 0.292 129 I C -0.267 175.795 176.117 -0.091 0.000 1.001 129 I CA -0.917 60.348 61.300 -0.058 0.000 1.119 129 I CB 1.318 39.309 38.000 -0.016 0.000 1.289 129 I HN 0.288 nan 8.210 nan 0.000 0.438 130 Y N 3.896 124.237 120.300 0.070 0.000 2.342 130 Y HA 0.479 5.059 4.550 0.050 0.000 0.334 130 Y C 0.416 176.360 175.900 0.073 0.000 1.067 130 Y CA -0.093 58.088 58.100 0.135 0.000 1.128 130 Y CB 2.022 40.617 38.460 0.225 0.000 1.200 130 Y HN 0.489 nan 8.280 nan 0.000 0.464 131 S N 1.152 117.035 115.700 0.304 0.000 2.546 131 S HA 0.233 4.723 4.470 0.034 0.000 0.274 131 S C -0.561 174.164 174.600 0.208 0.000 1.121 131 S CA -0.877 57.422 58.200 0.165 0.000 0.887 131 S CB 0.949 64.202 63.200 0.088 0.000 1.094 131 S HN 0.760 nan 8.310 nan 0.000 0.474 132 D N 1.528 122.013 120.400 0.143 0.000 2.340 132 D HA 0.169 4.830 4.640 0.034 0.000 0.217 132 D C 0.331 176.669 176.300 0.063 0.000 1.081 132 D CA -0.059 54.033 54.000 0.153 0.000 0.842 132 D CB 0.229 41.126 40.800 0.162 0.000 0.934 132 D HN 0.218 nan 8.370 nan 0.000 0.511 133 S N 0.308 116.025 115.700 0.028 0.000 2.404 133 S HA 0.129 4.619 4.470 0.034 0.000 0.309 133 S C 0.983 175.548 174.600 -0.059 0.000 1.076 133 S CA -0.528 57.650 58.200 -0.038 0.000 1.095 133 S CB 1.059 64.215 63.200 -0.072 0.000 0.972 133 S HN 0.138 nan 8.310 nan 0.000 0.484 134 Q N 3.095 122.855 119.800 -0.067 0.000 2.096 134 Q HA -0.102 4.258 4.340 0.034 0.000 0.204 134 Q C 1.773 177.692 176.000 -0.135 0.000 0.982 134 Q CA 2.297 58.059 55.803 -0.068 0.000 0.850 134 Q CB -0.177 28.525 28.738 -0.060 0.000 0.901 134 Q HN 0.808 nan 8.270 nan 0.000 0.422 135 T N 0.006 114.412 114.554 -0.247 0.000 2.674 135 T HA -0.161 4.210 4.350 0.034 0.000 0.265 135 T C 1.726 176.019 174.700 -0.678 0.000 1.039 135 T CA 1.304 63.099 62.100 -0.508 0.000 1.150 135 T CB -0.457 68.011 68.868 -0.667 0.000 0.864 135 T HN 0.455 nan 8.240 nan 0.000 0.427 136 A N 0.961 123.504 122.820 -0.460 0.000 1.933 136 A HA -0.011 4.329 4.320 0.034 0.000 0.218 136 A C 2.292 179.915 177.584 0.066 0.000 1.175 136 A CA 1.176 53.116 52.037 -0.163 0.000 0.628 136 A CB -0.807 18.173 19.000 -0.033 0.000 0.814 136 A HN 0.538 nan 8.150 nan 0.000 0.444 137 I N -0.596 119.981 120.570 0.012 0.000 2.226 137 I HA -0.269 3.921 4.170 0.034 0.000 0.245 137 I C 2.563 178.754 176.117 0.124 0.000 1.100 137 I CA 1.887 63.233 61.300 0.076 0.000 1.374 137 I CB -0.236 37.794 38.000 0.050 0.000 1.057 137 I HN 0.399 nan 8.210 nan 0.000 0.413 138 K N 0.359 120.808 120.400 0.080 0.000 2.057 138 K HA -0.201 4.139 4.320 0.034 0.000 0.206 138 K C 2.132 178.923 176.600 0.318 0.000 1.050 138 K CA 1.376 57.753 56.287 0.150 0.000 0.935 138 K CB -0.128 32.433 32.500 0.102 0.000 0.715 138 K HN 0.181 nan 8.250 nan 0.000 0.439 139 W N 0.888 122.262 121.300 0.123 0.000 2.338 139 W HA -0.139 4.539 4.660 0.030 0.000 0.304 139 W C 2.050 178.749 176.519 0.301 0.000 1.212 139 W CA 0.449 57.865 57.345 0.119 0.000 1.264 139 W CB -1.008 28.441 29.460 -0.019 0.000 1.142 139 W HN -0.081 nan 8.180 nan 0.000 0.512 140 V N 0.510 120.788 119.914 0.606 0.000 2.358 140 V HA -0.275 3.865 4.120 0.034 0.000 0.246 140 V C 2.402 178.707 176.094 0.352 0.000 1.047 140 V CA 2.160 64.745 62.300 0.475 0.000 1.035 140 V CB -0.851 31.130 31.823 0.264 0.000 0.658 140 V HN 0.126 nan 8.190 nan 0.000 0.452 141 K N 0.122 120.691 120.400 0.281 0.000 2.063 141 K HA -0.231 4.109 4.320 0.034 0.000 0.208 141 K C 1.585 178.303 176.600 0.197 0.000 1.048 141 K CA 1.988 58.404 56.287 0.216 0.000 0.928 141 K CB -0.176 32.423 32.500 0.165 0.000 0.713 141 K HN 0.437 nan 8.250 nan 0.000 0.442 142 D N 0.585 121.113 120.400 0.213 0.000 2.347 142 D HA -0.027 4.633 4.640 0.034 0.000 0.213 142 D C -0.116 176.282 176.300 0.163 0.000 0.985 142 D CA 0.473 54.571 54.000 0.162 0.000 0.879 142 D CB 0.228 41.116 40.800 0.148 0.000 0.919 142 D HN 0.199 nan 8.370 nan 0.000 0.526 143 K N -0.554 119.992 120.400 0.243 0.000 3.129 143 K HA -0.232 4.108 4.320 0.034 0.000 0.273 143 K C -0.120 176.591 176.600 0.186 0.000 1.123 143 K CA 0.487 56.933 56.287 0.265 0.000 0.800 143 K CB -1.046 31.574 32.500 0.199 0.000 1.238 143 K HN 0.020 nan 8.250 nan 0.000 0.492 144 K N 0.390 120.855 120.400 0.108 0.000 2.619 144 K HA 0.479 4.819 4.320 0.034 0.000 0.251 144 K C -1.399 174.916 176.600 -0.475 0.000 0.987 144 K CA -0.084 56.138 56.287 -0.107 0.000 0.844 144 K CB 1.685 34.136 32.500 -0.081 0.000 1.237 144 K HN 0.168 nan 8.250 nan 0.000 0.447 145 A N 4.679 127.002 122.820 -0.829 0.000 2.527 145 A HA 0.239 4.579 4.320 0.034 0.000 0.313 145 A C 0.001 176.647 177.584 -1.563 0.000 1.410 145 A CA -0.341 50.673 52.037 -1.705 0.000 1.060 145 A CB -0.152 17.864 19.000 -1.640 0.000 1.137 145 A HN 0.694 nan 8.150 nan 0.000 0.542 146 K N 2.814 122.076 120.400 -1.897 0.000 3.233 146 K HA 0.107 4.447 4.320 0.034 0.000 0.283 146 K C 0.377 176.697 176.600 -0.466 0.000 1.209 146 K CA 0.005 55.828 56.287 -0.773 0.000 1.197 146 K CB -0.278 32.050 32.500 -0.288 0.000 1.431 146 K HN 0.605 nan 8.250 nan 0.000 0.326 147 S N -0.013 115.363 115.700 -0.539 0.000 2.580 147 S HA 0.024 4.514 4.470 0.034 0.000 0.274 147 S C 1.245 175.949 174.600 0.173 0.000 1.329 147 S CA -0.299 57.862 58.200 -0.065 0.000 1.036 147 S CB 1.144 64.192 63.200 -0.254 0.000 0.919 147 S HN 0.560 nan 8.310 nan 0.000 0.515 148 T N 2.988 117.654 114.554 0.188 0.000 3.086 148 T HA 0.184 4.554 4.350 0.034 0.000 0.250 148 T C 0.597 175.428 174.700 0.218 0.000 1.074 148 T CA -0.321 61.885 62.100 0.176 0.000 0.988 148 T CB -0.277 68.667 68.868 0.126 0.000 0.988 148 T HN 0.422 nan 8.240 nan 0.000 0.530 149 L N 3.187 124.570 121.223 0.266 0.000 2.559 149 L HA 0.270 4.630 4.340 0.034 0.000 0.274 149 L C 0.453 177.586 176.870 0.438 0.000 1.205 149 L CA -0.109 54.899 54.840 0.280 0.000 0.907 149 L CB 0.437 42.587 42.059 0.151 0.000 1.153 149 L HN 0.161 nan 8.230 nan 0.000 0.490 150 V N 7.358 127.427 119.914 0.259 0.000 2.788 150 V HA 0.078 4.219 4.120 0.034 0.000 0.307 150 V C 0.634 176.860 176.094 0.219 0.000 1.069 150 V CA -0.020 62.383 62.300 0.173 0.000 1.173 150 V CB 0.212 32.094 31.823 0.098 0.000 0.925 150 V HN 0.825 nan 8.190 nan 0.000 0.492 151 R N 5.374 125.863 120.500 -0.017 0.000 2.204 151 R HA 0.416 4.776 4.340 0.034 0.000 0.341 151 R C -0.467 175.803 176.300 -0.050 0.000 1.035 151 R CA -0.254 55.743 56.100 -0.171 0.000 0.887 151 R CB 0.483 30.469 30.300 -0.524 0.000 1.114 151 R HN 0.992 nan 8.270 nan 0.000 0.473 152 N N -0.134 118.591 118.700 0.042 0.000 3.204 152 N HA 0.019 4.779 4.740 0.034 0.000 0.285 152 N C 0.553 176.095 175.510 0.053 0.000 1.536 152 N CA -0.882 52.187 53.050 0.031 0.000 0.832 152 N CB 0.339 38.849 38.487 0.038 0.000 1.645 152 N HN 0.213 nan 8.380 nan 0.000 0.586 153 E N 0.134 120.357 120.200 0.038 0.000 2.118 153 E HA -0.235 4.135 4.350 0.034 0.000 0.195 153 E C 0.548 177.181 176.600 0.055 0.000 0.992 153 E CA 1.566 57.990 56.400 0.040 0.000 0.804 153 E CB -0.449 29.268 29.700 0.027 0.000 0.741 153 E HN 0.796 nan 8.360 nan 0.000 0.458 154 E N 0.515 120.749 120.200 0.058 0.000 2.208 154 E HA -0.062 4.308 4.350 0.034 0.000 0.193 154 E C 1.527 178.176 176.600 0.080 0.000 0.988 154 E CA 1.525 57.960 56.400 0.058 0.000 0.828 154 E CB 0.033 29.761 29.700 0.048 0.000 0.763 154 E HN 0.494 nan 8.360 nan 0.000 0.478 155 T N -2.543 112.086 114.554 0.126 0.000 3.145 155 T HA 0.411 4.781 4.350 0.034 0.000 0.255 155 T C 1.674 176.526 174.700 0.255 0.000 1.039 155 T CA 0.279 62.490 62.100 0.185 0.000 0.928 155 T CB 0.630 69.670 68.868 0.287 0.000 1.029 155 T HN 0.068 nan 8.240 nan 0.000 0.554 156 A N 1.737 124.664 122.820 0.179 0.000 1.940 156 A HA 0.060 4.400 4.320 0.034 0.000 0.219 156 A C 2.135 179.819 177.584 0.167 0.000 1.176 156 A CA 1.482 53.622 52.037 0.172 0.000 0.631 156 A CB -0.776 18.283 19.000 0.099 0.000 0.814 156 A HN 0.496 nan 8.150 nan 0.000 0.446 157 L N -0.650 120.642 121.223 0.114 0.000 2.005 157 L HA -0.075 4.285 4.340 0.034 0.000 0.207 157 L C 2.207 179.130 176.870 0.089 0.000 1.072 157 L CA 2.096 56.988 54.840 0.087 0.000 0.744 157 L CB -0.615 41.474 42.059 0.051 0.000 0.895 157 L HN 0.359 nan 8.230 nan 0.000 0.433 158 I N -1.341 119.262 120.570 0.055 0.000 2.264 158 I HA -0.290 3.900 4.170 0.034 0.000 0.248 158 I C 2.026 178.129 176.117 -0.022 0.000 1.111 158 I CA 1.579 62.868 61.300 -0.018 0.000 1.382 158 I CB -0.390 37.541 38.000 -0.115 0.000 1.060 158 I HN 0.371 nan 8.210 nan 0.000 0.418 159 W N 0.896 122.224 121.300 0.047 0.000 2.402 159 W HA -0.142 4.538 4.660 0.033 0.000 0.286 159 W C 2.682 179.228 176.519 0.046 0.000 1.221 159 W CA 1.272 58.638 57.345 0.035 0.000 1.257 159 W CB -0.175 29.293 29.460 0.014 0.000 1.120 159 W HN 0.034 nan 8.180 nan 0.000 0.551 160 K N 0.627 121.192 120.400 0.276 0.000 2.026 160 K HA -0.189 4.152 4.320 0.034 0.000 0.208 160 K C 1.782 178.484 176.600 0.169 0.000 1.048 160 K CA 1.442 57.843 56.287 0.190 0.000 0.929 160 K CB -0.519 32.061 32.500 0.133 0.000 0.713 160 K HN 0.182 nan 8.250 nan 0.000 0.439 161 L N 0.661 121.970 121.223 0.143 0.000 2.093 161 L HA -0.159 4.201 4.340 0.034 0.000 0.208 161 L C 2.420 179.396 176.870 0.177 0.000 1.085 161 L CA 0.709 55.628 54.840 0.132 0.000 0.755 161 L CB -0.343 41.779 42.059 0.106 0.000 0.904 161 L HN 0.038 nan 8.230 nan 0.000 0.435 162 V N -0.218 119.808 119.914 0.186 0.000 2.307 162 V HA -0.275 3.865 4.120 0.034 0.000 0.245 162 V C 2.122 178.400 176.094 0.306 0.000 1.045 162 V CA 1.873 64.328 62.300 0.258 0.000 1.024 162 V CB -0.489 31.356 31.823 0.037 0.000 0.651 162 V HN 0.426 nan 8.190 nan 0.000 0.449 163 D N -0.084 120.486 120.400 0.283 0.000 2.144 163 D HA -0.160 4.500 4.640 0.034 0.000 0.199 163 D C 2.208 178.637 176.300 0.215 0.000 0.984 163 D CA 1.274 55.417 54.000 0.238 0.000 0.834 163 D CB -0.162 40.760 40.800 0.202 0.000 0.955 163 D HN 0.575 nan 8.370 nan 0.000 0.465 164 E N 0.599 120.920 120.200 0.201 0.000 2.150 164 E HA -0.060 4.310 4.350 0.034 0.000 0.193 164 E C 2.092 178.828 176.600 0.226 0.000 0.985 164 E CA 0.774 57.287 56.400 0.188 0.000 0.814 164 E CB 0.016 29.805 29.700 0.148 0.000 0.752 164 E HN 0.180 nan 8.360 nan 0.000 0.466 165 A N 1.635 124.593 122.820 0.229 0.000 1.873 165 A HA -0.230 4.110 4.320 0.034 0.000 0.215 165 A C 1.962 179.743 177.584 0.328 0.000 1.186 165 A CA 1.360 53.519 52.037 0.204 0.000 0.616 165 A CB -0.363 18.704 19.000 0.113 0.000 0.823 165 A HN 0.135 nan 8.150 nan 0.000 0.442 166 E N -0.818 119.621 120.200 0.398 0.000 2.077 166 E HA -0.244 4.126 4.350 0.034 0.000 0.193 166 E C 2.075 178.844 176.600 0.281 0.000 0.989 166 E CA 1.347 57.968 56.400 0.369 0.000 0.800 166 E CB -0.106 29.756 29.700 0.269 0.000 0.746 166 E HN 0.674 nan 8.360 nan 0.000 0.452 167 E N 0.462 120.812 120.200 0.249 0.000 2.085 167 E HA -0.221 4.150 4.350 0.034 0.000 0.194 167 E C 1.606 178.359 176.600 0.255 0.000 0.994 167 E CA 1.432 57.956 56.400 0.208 0.000 0.801 167 E CB -0.435 29.377 29.700 0.186 0.000 0.743 167 E HN 0.366 nan 8.360 nan 0.000 0.453 168 W N 0.662 122.051 121.300 0.148 0.000 2.355 168 W HA -0.122 4.551 4.660 0.022 0.000 0.309 168 W C 1.880 178.558 176.519 0.265 0.000 1.206 168 W CA 1.892 59.338 57.345 0.167 0.000 1.284 168 W CB -0.356 29.092 29.460 -0.020 0.000 1.145 168 W HN 0.113 nan 8.180 nan 0.000 0.502 169 L N 0.426 121.907 121.223 0.430 0.000 2.042 169 L HA -0.272 4.088 4.340 0.034 0.000 0.210 169 L C 1.568 178.523 176.870 0.142 0.000 1.076 169 L CA 1.940 56.987 54.840 0.345 0.000 0.749 169 L CB -1.033 41.268 42.059 0.402 0.000 0.893 169 L HN 0.047 nan 8.230 nan 0.000 0.432 170 N N -1.371 117.398 118.700 0.115 0.000 2.461 170 N HA -0.072 4.688 4.740 0.034 0.000 0.188 170 N C 0.940 176.417 175.510 -0.054 0.000 1.134 170 N CA 1.009 54.081 53.050 0.037 0.000 0.878 170 N CB 0.259 38.781 38.487 0.059 0.000 0.972 170 N HN 0.378 nan 8.380 nan 0.000 0.456 171 T N -4.118 110.366 114.554 -0.117 0.000 3.111 171 T HA 0.257 4.627 4.350 0.034 0.000 0.284 171 T C -0.182 174.093 174.700 -0.708 0.000 0.983 171 T CA -0.279 61.638 62.100 -0.306 0.000 0.900 171 T CB 0.040 68.754 68.868 -0.257 0.000 1.132 171 T HN 0.011 nan 8.240 nan 0.000 0.531 172 H N 1.207 119.982 119.070 -0.492 0.000 2.949 172 H HA 0.718 5.292 4.556 0.030 0.000 0.356 172 H C -0.216 174.900 175.328 -0.354 0.000 1.212 172 H CA -0.573 55.139 56.048 -0.561 0.000 1.136 172 H CB 1.852 30.870 29.762 -1.240 0.000 1.869 172 H HN 0.258 nan 8.280 nan 0.000 0.556 173 T N -0.973 113.519 114.554 -0.102 0.000 2.924 173 T HA 0.743 5.113 4.350 0.034 0.000 0.291 173 T C -1.353 173.388 174.700 0.068 0.000 1.045 173 T CA -0.859 61.151 62.100 -0.151 0.000 1.015 173 T CB 1.475 70.264 68.868 -0.132 0.000 1.103 173 T HN 0.705 nan 8.240 nan 0.000 0.496 174 Y N -1.814 118.512 120.300 0.044 0.000 2.638 174 Y HA 0.579 5.139 4.550 0.016 0.000 0.334 174 Y C -0.380 175.556 175.900 0.060 0.000 1.182 174 Y CA -1.144 57.006 58.100 0.082 0.000 1.102 174 Y CB 0.789 39.342 38.460 0.154 0.000 1.343 174 Y HN 0.659 nan 8.280 nan 0.000 0.463 175 E N 0.086 120.416 120.200 0.216 0.000 2.562 175 E HA 0.134 4.504 4.350 0.034 0.000 0.214 175 E C -0.526 176.181 176.600 0.178 0.000 0.979 175 E CA -0.179 56.299 56.400 0.131 0.000 1.002 175 E CB 0.866 30.608 29.700 0.070 0.000 1.048 175 E HN 0.656 nan 8.360 nan 0.000 0.488 176 T N 4.353 119.063 114.554 0.260 0.000 2.750 176 T HA 0.010 4.380 4.350 0.034 0.000 0.277 176 T C -2.385 172.394 174.700 0.131 0.000 0.996 176 T CA -0.593 61.604 62.100 0.163 0.000 1.195 176 T CB 0.040 68.978 68.868 0.116 0.000 0.963 176 T HN -0.050 nan 8.240 nan 0.000 0.516 177 P HA 0.283 nan 4.420 nan 0.000 0.276 177 P C -0.348 176.952 177.300 0.000 0.000 1.235 177 P CA -0.264 62.856 63.100 0.033 0.000 0.772 177 P CB 0.404 32.101 31.700 -0.005 0.000 0.871 178 I N 4.513 125.098 120.570 0.026 0.000 2.330 178 I HA 0.253 4.443 4.170 0.034 0.000 0.286 178 I C 0.005 176.126 176.117 0.007 0.000 1.025 178 I CA -0.441 60.867 61.300 0.012 0.000 1.197 178 I CB 0.379 38.412 38.000 0.054 0.000 1.358 178 I HN 0.075 nan 8.210 nan 0.000 0.467 179 L N 5.449 126.643 121.223 -0.049 0.000 2.334 179 L HA 0.485 4.845 4.340 0.034 0.000 0.275 179 L C 0.060 177.049 176.870 0.199 0.000 1.036 179 L CA -1.042 53.800 54.840 0.004 0.000 0.807 179 L CB 1.235 43.170 42.059 -0.206 0.000 1.231 179 L HN 0.390 nan 8.230 nan 0.000 0.438 180 K N 2.649 123.175 120.400 0.210 0.000 2.312 180 K HA 0.064 4.405 4.320 0.034 0.000 0.287 180 K C -0.753 176.046 176.600 0.332 0.000 1.062 180 K CA -0.181 56.236 56.287 0.216 0.000 0.934 180 K CB 0.486 33.028 32.500 0.071 0.000 1.027 180 K HN 0.514 nan 8.250 nan 0.000 0.478 181 W N 6.796 128.216 121.300 0.199 0.000 2.356 181 W HA 0.076 4.752 4.660 0.027 0.000 0.311 181 W C -0.705 175.706 176.519 -0.180 0.000 1.328 181 W CA -0.339 57.065 57.345 0.097 0.000 1.251 181 W CB 0.810 30.301 29.460 0.051 0.000 1.280 181 W HN 0.541 nan 8.180 nan 0.000 0.524 182 Q N 5.229 124.294 119.800 -1.226 0.000 3.004 182 Q HA -0.008 4.353 4.340 0.034 0.000 0.256 182 Q C 1.480 176.888 176.000 -0.987 0.000 1.387 182 Q CA 0.303 55.327 55.803 -1.299 0.000 0.962 182 Q CB 0.004 27.443 28.738 -2.164 0.000 1.676 182 Q HN 0.511 nan 8.270 nan 0.000 0.568 183 T N 1.384 115.713 114.554 -0.375 0.000 2.699 183 T HA -0.188 4.182 4.350 0.034 0.000 0.268 183 T C 1.317 175.946 174.700 -0.118 0.000 1.036 183 T CA 1.895 63.968 62.100 -0.045 0.000 1.147 183 T CB -0.065 68.873 68.868 0.115 0.000 0.862 183 T HN 0.631 nan 8.240 nan 0.000 0.446 184 D N 1.292 121.574 120.400 -0.196 0.000 2.309 184 D HA -0.114 4.546 4.640 0.034 0.000 0.212 184 D C 1.601 177.794 176.300 -0.178 0.000 0.968 184 D CA 1.039 54.947 54.000 -0.153 0.000 0.882 184 D CB -0.159 40.550 40.800 -0.151 0.000 0.918 184 D HN 0.383 nan 8.370 nan 0.000 0.503 185 K N -1.238 118.963 120.400 -0.331 0.000 2.387 185 K HA 0.114 4.454 4.320 0.034 0.000 0.197 185 K C 1.236 177.808 176.600 -0.046 0.000 1.127 185 K CA -0.058 56.066 56.287 -0.271 0.000 0.950 185 K CB 0.376 32.586 32.500 -0.484 0.000 1.017 185 K HN 0.091 nan 8.250 nan 0.000 0.519 186 W N 1.499 122.652 121.300 -0.244 0.000 3.220 186 W HA 0.371 5.048 4.660 0.029 0.000 0.328 186 W C 0.730 177.282 176.519 0.055 0.000 1.205 186 W CA 0.348 57.565 57.345 -0.212 0.000 1.773 186 W CB -0.336 28.712 29.460 -0.687 0.000 1.086 186 W HN 0.199 nan 8.180 nan 0.000 0.622 187 G N 0.923 109.880 108.800 0.261 0.000 2.698 187 G HA2 0.100 4.080 3.960 0.034 0.000 0.225 187 G HA3 0.100 4.080 3.960 0.034 0.000 0.225 187 G C -0.132 175.019 174.900 0.419 0.000 1.345 187 G CA -0.623 44.641 45.100 0.273 0.000 0.871 187 G HN 0.411 nan 8.290 nan 0.000 0.540 188 A N -0.487 122.491 122.820 0.263 0.000 2.498 188 A HA 0.539 4.879 4.320 0.034 0.000 0.239 188 A C 1.010 178.627 177.584 0.055 0.000 1.068 188 A CA 0.601 52.745 52.037 0.178 0.000 0.766 188 A CB 0.181 19.220 19.000 0.065 0.000 1.003 188 A HN 1.925 nan 8.150 nan 0.000 0.497 189 I N 1.626 122.036 120.570 -0.266 0.000 2.815 189 I HA 0.022 4.212 4.170 0.034 0.000 0.291 189 I C 0.969 176.737 176.117 -0.582 0.000 1.209 189 I CA -0.274 60.414 61.300 -1.021 0.000 1.431 189 I CB 0.659 38.168 38.000 -0.820 0.000 1.351 189 I HN 0.688 nan 8.210 nan 0.000 0.585 190 K N 5.686 125.677 120.400 -0.681 0.000 2.360 190 K HA -0.083 4.257 4.320 0.034 0.000 0.201 190 K C 1.234 177.654 176.600 -0.301 0.000 1.046 190 K CA 1.290 57.358 56.287 -0.365 0.000 0.945 190 K CB -0.523 31.796 32.500 -0.301 0.000 0.750 190 K HN 0.738 nan 8.250 nan 0.000 0.464 191 A N 1.160 123.783 122.820 -0.329 0.000 2.307 191 A HA -0.001 4.339 4.320 0.034 0.000 0.218 191 A C 0.236 177.658 177.584 -0.269 0.000 1.228 191 A CA -0.324 51.536 52.037 -0.295 0.000 0.857 191 A CB -0.218 18.631 19.000 -0.251 0.000 0.897 191 A HN 0.146 nan 8.150 nan 0.000 0.495 192 D N -0.813 119.465 120.400 -0.203 0.000 2.423 192 D HA 0.210 4.871 4.640 0.034 0.000 0.238 192 D C -0.196 176.032 176.300 -0.120 0.000 1.142 192 D CA 0.660 54.612 54.000 -0.081 0.000 0.884 192 D CB 0.202 40.967 40.800 -0.058 0.000 1.199 192 D HN 0.307 nan 8.370 nan 0.000 0.438 193 Y N 0.000 120.269 120.300 -0.051 0.000 2.660 193 Y HA 0.000 4.570 4.550 0.033 0.000 0.201 193 Y CA 0.000 58.075 58.100 -0.042 0.000 1.940 193 Y CB 0.000 38.440 38.460 -0.033 0.000 1.050 193 Y HN 0.000 nan 8.280 nan 0.000 0.758