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 3owv_1_A DATA FIRST_RESID 46 DATA SEQUENCE SEAPSQALAE SVLTDAVKSQ IKGSLEWNGS GAFIVNGNKT NLDAKVSSKP DATA SEQUENCE YADNKTKTVG KETVPTVANA LLSKATRQYX XXXXXXXXXX SWTPPGWHQV DATA SEQUENCE KNLKGSYTHA VDRGALLGYA LIGGLDGFDA STSNPKNIAV QTAWANQAQA DATA SEQUENCE EYSTGQNYYE SKVRKALDQN KRVRYRVTLY YASNEDLVPS ASQIEAKSSD DATA SEQUENCE GELEFNVLVP NVQKGLQLDY RTGEVTVTQ 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 46 S HA 0.000 nan 4.470 nan 0.000 0.327 46 S C 0.000 174.741 174.600 0.235 0.000 1.055 46 S CA 0.000 58.263 58.200 0.105 0.000 1.107 46 S CB 0.000 63.302 63.200 0.171 0.000 0.593 47 E N 2.957 123.257 120.200 0.167 0.000 2.115 47 E HA 0.565 4.915 4.350 0.000 0.000 0.282 47 E C 0.337 176.994 176.600 0.095 0.000 0.987 47 E CA -0.500 55.981 56.400 0.135 0.000 0.797 47 E CB 1.534 31.267 29.700 0.054 0.000 1.086 47 E HN 0.705 nan 8.360 nan 0.000 0.397 48 A N 5.426 128.293 122.820 0.078 0.000 2.386 48 A HA 0.302 4.622 4.320 0.000 0.000 0.248 48 A C -1.941 175.459 177.584 -0.307 0.000 1.082 48 A CA -1.098 50.850 52.037 -0.148 0.000 0.789 48 A CB -0.153 18.865 19.000 0.031 0.000 1.025 48 A HN 0.422 nan 8.150 nan 0.000 0.490 49 P HA 0.154 nan 4.420 nan 0.000 0.272 49 P C 0.077 177.293 177.300 -0.140 0.000 1.223 49 P CA -0.098 62.770 63.100 -0.387 0.000 0.784 49 P CB 0.713 32.090 31.700 -0.538 0.000 0.923 50 S N 0.555 116.180 115.700 -0.125 0.000 2.589 50 S HA -0.018 4.452 4.470 0.000 0.000 0.265 50 S C 1.444 175.862 174.600 -0.303 0.000 1.342 50 S CA -0.278 57.849 58.200 -0.122 0.000 1.005 50 S CB 0.488 63.613 63.200 -0.126 0.000 0.909 50 S HN 0.632 nan 8.310 nan 0.000 0.555 51 Q N 1.142 120.585 119.800 -0.595 0.000 2.124 51 Q HA -0.141 4.199 4.340 0.000 0.000 0.202 51 Q C 2.153 177.786 176.000 -0.611 0.000 0.977 51 Q CA 1.537 56.562 55.803 -1.297 0.000 0.850 51 Q CB -0.725 27.109 28.738 -1.506 0.000 0.901 51 Q HN 0.938 nan 8.270 nan 0.000 0.429 52 A N 0.722 123.329 122.820 -0.355 0.000 1.877 52 A HA -0.178 4.142 4.320 0.000 0.000 0.216 52 A C 1.972 179.476 177.584 -0.134 0.000 1.186 52 A CA 1.384 53.300 52.037 -0.202 0.000 0.620 52 A CB -0.769 18.144 19.000 -0.146 0.000 0.822 52 A HN 0.495 nan 8.150 nan 0.000 0.443 53 L N -0.281 120.865 121.223 -0.129 0.000 2.056 53 L HA -0.014 4.326 4.340 0.000 0.000 0.207 53 L C 2.638 179.493 176.870 -0.025 0.000 1.078 53 L CA 2.136 56.934 54.840 -0.071 0.000 0.749 53 L CB -0.780 41.227 42.059 -0.087 0.000 0.901 53 L HN 0.338 nan 8.230 nan 0.000 0.433 54 A N -0.677 122.116 122.820 -0.044 0.000 1.902 54 A HA -0.213 4.107 4.320 0.000 0.000 0.217 54 A C 2.118 179.892 177.584 0.317 0.000 1.181 54 A CA 1.854 53.974 52.037 0.138 0.000 0.623 54 A CB -0.616 18.458 19.000 0.124 0.000 0.818 54 A HN 0.634 nan 8.150 nan 0.000 0.443 55 E N 0.417 120.732 120.200 0.192 0.000 2.427 55 E HA -0.078 4.272 4.350 0.000 0.000 0.196 55 E C 2.051 178.641 176.600 -0.016 0.000 1.028 55 E CA 0.719 57.176 56.400 0.095 0.000 0.864 55 E CB -0.135 29.568 29.700 0.005 0.000 0.813 55 E HN 0.803 nan 8.360 nan 0.000 0.514 56 S N 0.874 116.573 115.700 -0.000 0.000 2.419 56 S HA -0.139 4.331 4.470 0.000 0.000 0.235 56 S C 2.169 176.755 174.600 -0.023 0.000 1.019 56 S CA 1.210 59.404 58.200 -0.010 0.000 0.982 56 S CB -0.513 62.696 63.200 0.015 0.000 0.789 56 S HN 0.255 nan 8.310 nan 0.000 0.490 57 V N -1.379 118.512 119.914 -0.038 0.000 3.608 57 V HA 0.415 4.535 4.120 0.000 0.000 0.269 57 V C 1.082 177.083 176.094 -0.156 0.000 1.245 57 V CA 0.204 62.426 62.300 -0.130 0.000 1.138 57 V CB -0.902 30.806 31.823 -0.191 0.000 0.841 57 V HN 0.474 nan 8.190 nan 0.000 0.451 58 L N 3.558 124.686 121.223 -0.158 0.000 2.727 58 L HA 0.242 4.582 4.340 0.000 0.000 0.237 58 L C 1.133 177.906 176.870 -0.161 0.000 1.370 58 L CA 0.086 54.794 54.840 -0.220 0.000 1.248 58 L CB -0.787 41.067 42.059 -0.342 0.000 1.556 58 L HN 0.539 nan 8.230 nan 0.000 0.420 59 T N -5.079 109.400 114.554 -0.125 0.000 2.726 59 T HA 0.051 4.401 4.350 0.000 0.000 0.294 59 T C 1.002 175.648 174.700 -0.091 0.000 1.013 59 T CA -0.678 61.369 62.100 -0.089 0.000 0.996 59 T CB 1.282 70.113 68.868 -0.062 0.000 1.016 59 T HN 0.171 nan 8.240 nan 0.000 0.529 60 D N 0.687 121.047 120.400 -0.066 0.000 2.144 60 D HA -0.045 4.595 4.640 0.000 0.000 0.199 60 D C 2.358 178.625 176.300 -0.055 0.000 0.984 60 D CA 1.608 55.572 54.000 -0.061 0.000 0.834 60 D CB -0.848 39.927 40.800 -0.042 0.000 0.955 60 D HN 0.740 nan 8.370 nan 0.000 0.465 61 A N 0.462 123.258 122.820 -0.040 0.000 1.978 61 A HA -0.133 4.187 4.320 0.000 0.000 0.220 61 A C 2.469 180.035 177.584 -0.030 0.000 1.170 61 A CA 1.178 53.203 52.037 -0.020 0.000 0.636 61 A CB -0.468 18.532 19.000 -0.001 0.000 0.810 61 A HN 0.169 nan 8.150 nan 0.000 0.448 62 V N -0.329 119.543 119.914 -0.071 0.000 2.379 62 V HA -0.154 3.966 4.120 0.000 0.000 0.243 62 V C 2.312 178.288 176.094 -0.196 0.000 1.035 62 V CA 1.934 64.163 62.300 -0.118 0.000 1.035 62 V CB -0.548 31.181 31.823 -0.157 0.000 0.673 62 V HN 0.498 nan 8.190 nan 0.000 0.457 63 K N 0.298 120.589 120.400 -0.183 0.000 2.152 63 K HA -0.174 4.146 4.320 0.000 0.000 0.206 63 K C 2.393 178.906 176.600 -0.145 0.000 1.048 63 K CA 1.591 57.763 56.287 -0.193 0.000 0.933 63 K CB -0.347 32.057 32.500 -0.160 0.000 0.721 63 K HN 0.401 nan 8.250 nan 0.000 0.447 64 S N 1.168 116.811 115.700 -0.095 0.000 2.419 64 S HA -0.162 4.308 4.470 0.000 0.000 0.233 64 S C 1.695 176.271 174.600 -0.040 0.000 1.016 64 S CA 1.203 59.370 58.200 -0.055 0.000 0.974 64 S CB -0.014 63.169 63.200 -0.028 0.000 0.786 64 S HN 0.312 nan 8.310 nan 0.000 0.492 65 Q N -0.290 119.479 119.800 -0.052 0.000 2.424 65 Q HA 0.284 4.624 4.340 0.000 0.000 0.204 65 Q C -0.097 175.894 176.000 -0.015 0.000 0.933 65 Q CA 0.287 56.107 55.803 0.027 0.000 0.929 65 Q CB 0.312 29.149 28.738 0.165 0.000 1.037 65 Q HN 0.543 nan 8.270 nan 0.000 0.511 66 I N 1.549 122.004 120.570 -0.190 0.000 2.331 66 I HA 0.236 4.406 4.170 0.000 0.000 0.292 66 I C 0.191 176.258 176.117 -0.083 0.000 0.998 66 I CA -0.490 60.686 61.300 -0.206 0.000 1.267 66 I CB 1.252 39.025 38.000 -0.379 0.000 1.386 66 I HN -0.117 nan 8.210 nan 0.000 0.476 67 K N 4.884 125.271 120.400 -0.021 0.000 2.253 67 K HA 0.754 5.074 4.320 0.000 0.000 0.277 67 K C 0.096 176.690 176.600 -0.010 0.000 1.053 67 K CA 0.048 56.330 56.287 -0.007 0.000 0.892 67 K CB 0.927 33.437 32.500 0.017 0.000 1.102 67 K HN 1.131 nan 8.250 nan 0.000 0.469 68 G N 0.685 109.475 108.800 -0.017 0.000 2.428 68 G HA2 0.272 4.232 3.960 0.000 0.000 0.681 68 G HA3 0.272 4.232 3.960 0.000 0.000 0.681 68 G C -0.048 174.842 174.900 -0.017 0.000 1.340 68 G CA -0.252 44.843 45.100 -0.008 0.000 0.915 68 G HN 1.702 nan 8.290 nan 0.000 0.645 69 S N -0.590 115.110 115.700 -0.001 0.000 2.584 69 S HA 0.675 5.145 4.470 0.000 0.000 0.270 69 S C 0.261 174.866 174.600 0.009 0.000 1.346 69 S CA -0.263 57.939 58.200 0.003 0.000 1.018 69 S CB 1.120 64.332 63.200 0.021 0.000 0.899 69 S HN 1.079 nan 8.310 nan 0.000 0.542 70 L N 1.040 122.269 121.223 0.010 0.000 2.381 70 L HA 0.596 4.936 4.340 0.000 0.000 0.274 70 L C -0.274 176.673 176.870 0.128 0.000 0.988 70 L CA -0.283 54.578 54.840 0.034 0.000 0.824 70 L CB 1.835 43.834 42.059 -0.099 0.000 1.263 70 L HN 0.867 nan 8.230 nan 0.000 0.410 71 E N 3.687 124.032 120.200 0.241 0.000 2.263 71 E HA 0.138 4.488 4.350 0.000 0.000 0.268 71 E C -1.343 175.511 176.600 0.423 0.000 0.884 71 E CA -0.716 55.858 56.400 0.289 0.000 0.766 71 E CB 1.897 31.699 29.700 0.169 0.000 1.196 71 E HN 0.599 nan 8.360 nan 0.000 0.416 72 W N 6.449 127.903 121.300 0.257 0.000 2.264 72 W HA -0.007 4.653 4.660 0.000 0.000 0.331 72 W C 0.175 176.676 176.519 -0.031 0.000 1.364 72 W CA 0.182 57.554 57.345 0.045 0.000 1.253 72 W CB 0.626 30.116 29.460 0.051 0.000 1.215 72 W HN 0.709 nan 8.180 nan 0.000 0.561 73 N N 3.955 122.231 118.700 -0.706 0.000 2.270 73 N HA 0.060 4.800 4.740 0.000 0.000 0.198 73 N C 1.308 176.285 175.510 -0.887 0.000 1.117 73 N CA 0.558 53.243 53.050 -0.609 0.000 0.845 73 N CB 0.012 38.267 38.487 -0.386 0.000 0.980 73 N HN 0.761 nan 8.380 nan 0.000 0.486 74 G N -0.832 106.870 108.800 -1.830 0.000 2.189 74 G HA2 -0.291 3.669 3.960 0.000 0.000 0.267 74 G HA3 -0.291 3.669 3.960 0.000 0.000 0.267 74 G C 0.507 174.962 174.900 -0.741 0.000 0.975 74 G CA 0.594 45.023 45.100 -1.119 0.000 0.644 74 G HN 0.446 nan 8.290 nan 0.000 0.537 75 S N -0.810 114.339 115.700 -0.919 0.000 2.819 75 S HA 0.502 4.972 4.470 0.000 0.000 0.249 75 S C 1.604 176.015 174.600 -0.315 0.000 1.030 75 S CA 1.086 59.020 58.200 -0.443 0.000 1.052 75 S CB 0.830 63.811 63.200 -0.366 0.000 1.017 75 S HN 2.077 nan 8.310 nan 0.000 0.576 76 G N 1.081 109.519 108.800 -0.605 0.000 2.284 76 G HA2 -0.017 3.943 3.960 0.000 0.000 0.201 76 G HA3 -0.017 3.943 3.960 0.000 0.000 0.201 76 G C 0.096 174.984 174.900 -0.021 0.000 0.998 76 G CA -0.077 44.959 45.100 -0.107 0.000 0.651 76 G HN 0.833 nan 8.290 nan 0.000 0.489 77 A N -0.642 121.991 122.820 -0.311 0.000 2.389 77 A HA 0.962 5.282 4.320 0.000 0.000 0.293 77 A C -1.093 176.158 177.584 -0.555 0.000 1.186 77 A CA -0.801 51.101 52.037 -0.224 0.000 0.828 77 A CB 1.052 20.099 19.000 0.079 0.000 1.369 77 A HN 0.687 nan 8.150 nan 0.000 0.446 78 F N -0.470 119.540 119.950 0.100 0.000 2.532 78 F HA 0.573 5.100 4.527 0.000 0.000 0.321 78 F C -0.005 175.809 175.800 0.023 0.000 1.089 78 F CA -0.409 57.643 58.000 0.086 0.000 0.926 78 F CB 1.742 40.808 39.000 0.110 0.000 1.168 78 F HN 0.282 nan 8.300 nan 0.000 0.459 79 I N 3.354 124.043 120.570 0.198 0.000 2.342 79 I HA 0.336 4.506 4.170 0.000 0.000 0.291 79 I C -0.648 175.544 176.117 0.124 0.000 1.010 79 I CA -0.704 60.668 61.300 0.119 0.000 1.308 79 I CB 1.055 39.110 38.000 0.091 0.000 1.400 79 I HN 0.211 nan 8.210 nan 0.000 0.488 80 V N 5.902 125.870 119.914 0.090 0.000 2.472 80 V HA 0.229 4.349 4.120 0.000 0.000 0.290 80 V C 0.581 176.706 176.094 0.053 0.000 1.037 80 V CA -0.607 61.730 62.300 0.062 0.000 0.908 80 V CB 1.283 33.134 31.823 0.045 0.000 0.985 80 V HN 0.960 nan 8.190 nan 0.000 0.454 81 N N 3.461 122.184 118.700 0.038 0.000 2.716 81 N HA -0.206 4.534 4.740 0.000 0.000 0.250 81 N C 0.948 176.484 175.510 0.043 0.000 1.033 81 N CA 1.602 54.672 53.050 0.034 0.000 0.727 81 N CB -1.025 37.479 38.487 0.028 0.000 0.950 81 N HN 1.695 nan 8.380 nan 0.000 0.541 82 G N 0.203 109.034 108.800 0.052 0.000 2.225 82 G HA2 -0.391 3.569 3.960 0.000 0.000 0.267 82 G HA3 -0.391 3.569 3.960 0.000 0.000 0.267 82 G C 0.585 175.526 174.900 0.067 0.000 1.024 82 G CA 1.016 46.150 45.100 0.056 0.000 0.784 82 G HN 1.352 nan 8.290 nan 0.000 0.507 83 N N -2.220 116.528 118.700 0.080 0.000 2.850 83 N HA -0.167 4.573 4.740 0.000 0.000 0.249 83 N C 0.179 175.747 175.510 0.097 0.000 1.060 83 N CA 1.889 55.005 53.050 0.109 0.000 0.825 83 N CB -0.436 38.126 38.487 0.126 0.000 1.132 83 N HN 0.678 nan 8.380 nan 0.000 0.564 84 K N 0.036 120.473 120.400 0.063 0.000 2.207 84 K HA 0.584 4.904 4.320 0.000 0.000 0.255 84 K C -0.025 176.589 176.600 0.024 0.000 0.941 84 K CA -0.387 55.925 56.287 0.040 0.000 0.825 84 K CB 1.830 34.349 32.500 0.033 0.000 1.119 84 K HN 0.167 nan 8.250 nan 0.000 0.430 85 T N 0.203 114.759 114.554 0.002 0.000 2.893 85 T HA 0.236 4.586 4.350 0.000 0.000 0.291 85 T C 0.513 175.206 174.700 -0.012 0.000 1.028 85 T CA -0.715 61.378 62.100 -0.012 0.000 0.995 85 T CB 0.658 69.498 68.868 -0.047 0.000 1.051 85 T HN 0.592 nan 8.240 nan 0.000 0.470 86 N N 3.692 122.388 118.700 -0.007 0.000 2.398 86 N HA 0.114 4.854 4.740 0.000 0.000 0.188 86 N C 0.411 175.916 175.510 -0.007 0.000 1.122 86 N CA -0.053 52.995 53.050 -0.004 0.000 0.866 86 N CB -0.565 37.924 38.487 0.003 0.000 0.970 86 N HN 0.533 nan 8.380 nan 0.000 0.462 87 L N 0.552 121.764 121.223 -0.018 0.000 2.543 87 L HA -0.019 4.321 4.340 0.000 0.000 0.285 87 L C 0.403 177.268 176.870 -0.009 0.000 1.236 87 L CA 0.391 55.221 54.840 -0.016 0.000 0.871 87 L CB 0.205 42.242 42.059 -0.037 0.000 1.121 87 L HN 0.250 nan 8.230 nan 0.000 0.501 88 D N 2.328 122.731 120.400 0.004 0.000 2.428 88 D HA 0.279 4.919 4.640 0.000 0.000 0.221 88 D C 0.456 176.763 176.300 0.012 0.000 1.123 88 D CA -0.176 53.828 54.000 0.007 0.000 0.869 88 D CB 1.781 42.588 40.800 0.012 0.000 1.032 88 D HN 0.586 nan 8.370 nan 0.000 0.506 89 A N 4.357 127.178 122.820 0.001 0.000 2.132 89 A HA -0.002 4.318 4.320 0.000 0.000 0.213 89 A C 1.215 178.803 177.584 0.006 0.000 1.154 89 A CA 0.343 52.380 52.037 -0.000 0.000 0.753 89 A CB 0.044 19.035 19.000 -0.015 0.000 0.826 89 A HN 0.425 nan 8.150 nan 0.000 0.469 90 K N 0.912 121.315 120.400 0.006 0.000 2.737 90 K HA 0.416 4.736 4.320 0.000 0.000 0.251 90 K C -0.558 176.048 176.600 0.010 0.000 1.280 90 K CA 0.114 56.405 56.287 0.006 0.000 1.219 90 K CB -0.183 32.319 32.500 0.003 0.000 1.587 90 K HN 0.285 nan 8.250 nan 0.000 0.279 91 V N 0.799 120.724 119.914 0.018 0.000 2.483 91 V HA 0.105 4.225 4.120 0.000 0.000 0.297 91 V C 0.860 176.968 176.094 0.022 0.000 1.027 91 V CA -0.782 61.531 62.300 0.022 0.000 0.855 91 V CB 1.785 33.631 31.823 0.038 0.000 0.995 91 V HN 0.402 nan 8.190 nan 0.000 0.424 92 S N 2.256 117.964 115.700 0.013 0.000 2.727 92 S HA 0.055 4.525 4.470 0.000 0.000 0.226 92 S C 0.854 175.463 174.600 0.015 0.000 0.963 92 S CA 0.499 58.706 58.200 0.011 0.000 0.950 92 S CB -0.651 62.551 63.200 0.004 0.000 0.779 92 S HN 0.945 nan 8.310 nan 0.000 0.532 93 S N 2.238 117.953 115.700 0.024 0.000 2.569 93 S HA 0.467 4.937 4.470 0.000 0.000 0.274 93 S C 0.615 175.248 174.600 0.055 0.000 1.353 93 S CA -0.063 58.153 58.200 0.027 0.000 1.023 93 S CB 0.298 63.515 63.200 0.029 0.000 0.876 93 S HN 0.864 nan 8.310 nan 0.000 0.540 94 K N 1.829 122.260 120.400 0.051 0.000 2.202 94 K HA 0.449 4.769 4.320 0.000 0.000 0.264 94 K C -2.742 173.939 176.600 0.136 0.000 1.010 94 K CA -1.923 54.401 56.287 0.063 0.000 0.940 94 K CB -1.162 31.362 32.500 0.040 0.000 0.983 94 K HN 0.470 nan 8.250 nan 0.000 0.475 95 P HA 0.180 nan 4.420 nan 0.000 0.265 95 P C -0.975 176.408 177.300 0.138 0.000 1.187 95 P CA 0.498 63.633 63.100 0.058 0.000 0.766 95 P CB -0.015 31.669 31.700 -0.026 0.000 0.820 96 Y N 0.157 120.414 120.300 -0.071 0.000 2.689 96 Y HA 0.817 5.367 4.550 -0.000 0.000 0.333 96 Y C -1.848 173.977 175.900 -0.124 0.000 1.208 96 Y CA -1.824 56.232 58.100 -0.073 0.000 1.055 96 Y CB 0.596 39.034 38.460 -0.037 0.000 1.304 96 Y HN 0.495 nan 8.280 nan 0.000 0.455 97 A N 1.430 124.190 122.820 -0.100 0.000 2.488 97 A HA 0.627 4.947 4.320 0.000 0.000 0.298 97 A C -2.225 175.405 177.584 0.077 0.000 1.044 97 A CA -0.339 51.539 52.037 -0.265 0.000 0.693 97 A CB 1.660 20.200 19.000 -0.767 0.000 1.272 97 A HN 0.875 nan 8.150 nan 0.000 0.402 98 D N 0.788 121.249 120.400 0.103 0.000 2.936 98 D HA 0.508 5.148 4.640 0.000 0.000 0.238 98 D C -1.130 175.262 176.300 0.153 0.000 1.248 98 D CA -0.132 53.979 54.000 0.185 0.000 0.903 98 D CB 1.073 42.001 40.800 0.214 0.000 1.544 98 D HN 0.481 nan 8.370 nan 0.000 0.543 99 N N 2.454 121.257 118.700 0.173 0.000 2.407 99 N HA 0.380 5.120 4.740 0.000 0.000 0.277 99 N C -0.890 174.676 175.510 0.093 0.000 0.995 99 N CA -0.746 52.388 53.050 0.139 0.000 0.903 99 N CB 1.639 40.228 38.487 0.169 0.000 1.218 99 N HN 0.164 nan 8.380 nan 0.000 0.487 100 K N 0.740 121.183 120.400 0.072 0.000 2.156 100 K HA 0.606 4.926 4.320 0.000 0.000 0.250 100 K C -0.225 176.405 176.600 0.050 0.000 0.955 100 K CA -0.721 55.597 56.287 0.051 0.000 0.855 100 K CB 1.604 34.126 32.500 0.037 0.000 1.101 100 K HN 0.621 nan 8.250 nan 0.000 0.434 101 T N -1.474 113.101 114.554 0.036 0.000 2.838 101 T HA 0.609 4.959 4.350 0.000 0.000 0.292 101 T C -1.119 173.584 174.700 0.004 0.000 1.113 101 T CA -1.034 61.085 62.100 0.031 0.000 1.008 101 T CB 1.867 70.756 68.868 0.035 0.000 1.259 101 T HN 0.692 nan 8.240 nan 0.000 0.520 102 K N -0.620 119.768 120.400 -0.019 0.000 2.522 102 K HA 0.667 4.987 4.320 0.000 0.000 0.275 102 K C -1.272 175.295 176.600 -0.055 0.000 1.006 102 K CA -0.898 55.361 56.287 -0.047 0.000 0.890 102 K CB 1.647 34.096 32.500 -0.086 0.000 1.475 102 K HN 0.507 nan 8.250 nan 0.000 0.441 103 T N 1.138 115.662 114.554 -0.050 0.000 2.845 103 T HA 0.396 4.746 4.350 0.000 0.000 0.288 103 T C -0.956 173.708 174.700 -0.061 0.000 0.980 103 T CA -0.496 61.581 62.100 -0.039 0.000 1.071 103 T CB 0.907 69.762 68.868 -0.022 0.000 0.941 103 T HN 0.337 nan 8.240 nan 0.000 0.487 104 V N 3.520 123.405 119.914 -0.048 0.000 2.439 104 V HA 0.601 4.721 4.120 0.000 0.000 0.277 104 V C 0.844 176.932 176.094 -0.009 0.000 1.008 104 V CA -0.040 62.232 62.300 -0.047 0.000 0.846 104 V CB 0.496 32.275 31.823 -0.073 0.000 1.031 104 V HN 1.250 nan 8.190 nan 0.000 0.441 105 G N 5.387 114.185 108.800 -0.003 0.000 2.591 105 G HA2 -0.334 3.626 3.960 0.000 0.000 0.298 105 G HA3 -0.334 3.626 3.960 0.000 0.000 0.298 105 G C 0.802 175.709 174.900 0.011 0.000 1.195 105 G CA 0.796 45.901 45.100 0.009 0.000 0.989 105 G HN 0.999 nan 8.290 nan 0.000 0.551 106 K N 0.942 121.354 120.400 0.020 0.000 2.444 106 K HA 0.313 4.633 4.320 0.000 0.000 0.193 106 K C 0.393 177.012 176.600 0.030 0.000 1.024 106 K CA 0.846 57.147 56.287 0.023 0.000 1.077 106 K CB 0.275 32.790 32.500 0.026 0.000 0.833 106 K HN 0.441 nan 8.250 nan 0.000 0.517 107 E N 1.361 121.580 120.200 0.032 0.000 2.250 107 E HA 0.242 4.592 4.350 0.000 0.000 0.265 107 E C -0.694 175.927 176.600 0.035 0.000 1.033 107 E CA -0.512 55.916 56.400 0.047 0.000 0.888 107 E CB 1.752 31.487 29.700 0.058 0.000 1.151 107 E HN -0.051 nan 8.360 nan 0.000 0.412 108 T N 0.755 115.343 114.554 0.057 0.000 2.841 108 T HA 0.473 4.823 4.350 0.000 0.000 0.285 108 T C -0.321 174.424 174.700 0.075 0.000 0.991 108 T CA -0.705 61.422 62.100 0.045 0.000 0.966 108 T CB 1.014 69.909 68.868 0.046 0.000 0.962 108 T HN 0.341 nan 8.240 nan 0.000 0.438 109 V N 1.539 121.479 119.914 0.043 0.000 2.914 109 V HA 0.865 4.985 4.120 0.000 0.000 0.314 109 V C -2.845 173.311 176.094 0.103 0.000 1.084 109 V CA -3.156 59.203 62.300 0.098 0.000 0.963 109 V CB 2.037 33.910 31.823 0.083 0.000 1.025 109 V HN 0.564 nan 8.190 nan 0.000 0.432 110 P HA 0.291 nan 4.420 nan 0.000 0.272 110 P C 0.013 177.433 177.300 0.199 0.000 1.223 110 P CA 0.458 63.653 63.100 0.159 0.000 0.784 110 P CB 1.540 33.340 31.700 0.168 0.000 0.923 111 T N -0.616 114.013 114.554 0.125 0.000 3.330 111 T HA 0.218 4.569 4.350 0.000 0.000 0.240 111 T C 0.541 175.256 174.700 0.025 0.000 0.988 111 T CA 0.120 62.288 62.100 0.113 0.000 1.253 111 T CB -0.243 68.656 68.868 0.051 0.000 1.163 111 T HN 0.212 nan 8.240 nan 0.000 0.382 112 V N 1.696 121.616 119.914 0.009 0.000 2.656 112 V HA 0.841 4.961 4.120 0.000 0.000 0.307 112 V C -0.673 175.426 176.094 0.009 0.000 1.051 112 V CA -1.071 61.215 62.300 -0.023 0.000 0.893 112 V CB 1.400 33.200 31.823 -0.039 0.000 0.999 112 V HN 0.899 nan 8.190 nan 0.000 0.426 113 A N 3.982 126.796 122.820 -0.009 0.000 2.343 113 A HA 0.833 5.153 4.320 0.000 0.000 0.316 113 A C -0.593 176.975 177.584 -0.028 0.000 1.104 113 A CA -0.681 51.365 52.037 0.014 0.000 0.768 113 A CB 0.974 19.997 19.000 0.039 0.000 1.213 113 A HN 0.765 nan 8.150 nan 0.000 0.456 114 N N 0.077 118.777 118.700 -0.001 0.000 2.265 114 N HA 0.817 5.557 4.740 0.000 0.000 0.300 114 N C -0.744 174.677 175.510 -0.148 0.000 1.148 114 N CA -0.036 52.999 53.050 -0.024 0.000 0.772 114 N CB 2.385 40.922 38.487 0.084 0.000 1.434 114 N HN 1.024 nan 8.380 nan 0.000 0.481 115 A N 0.610 123.245 122.820 -0.307 0.000 2.566 115 A HA 0.578 4.898 4.320 0.000 0.000 0.290 115 A C -2.171 175.016 177.584 -0.661 0.000 1.071 115 A CA -0.518 51.101 52.037 -0.698 0.000 0.658 115 A CB 1.185 19.949 19.000 -0.393 0.000 1.285 115 A HN 0.442 nan 8.150 nan 0.000 0.427 116 L N 1.218 121.963 121.223 -0.797 0.000 2.377 116 L HA 0.697 5.037 4.340 0.000 0.000 0.270 116 L C -1.266 175.443 176.870 -0.268 0.000 0.991 116 L CA -0.195 54.430 54.840 -0.357 0.000 0.851 116 L CB 0.793 42.772 42.059 -0.133 0.000 1.218 116 L HN 0.638 nan 8.230 nan 0.000 0.420 117 L N 3.674 124.770 121.223 -0.212 0.000 2.375 117 L HA 0.897 5.237 4.340 0.000 0.000 0.268 117 L C 0.295 177.079 176.870 -0.144 0.000 1.058 117 L CA -0.431 54.285 54.840 -0.207 0.000 0.803 117 L CB 1.711 43.611 42.059 -0.264 0.000 1.212 117 L HN 0.785 nan 8.230 nan 0.000 0.451 118 S N -0.877 114.743 115.700 -0.134 0.000 2.643 118 S HA 0.252 4.722 4.470 0.000 0.000 0.270 118 S C 0.130 174.674 174.600 -0.093 0.000 1.166 118 S CA -0.922 57.222 58.200 -0.093 0.000 0.815 118 S CB 1.675 64.837 63.200 -0.064 0.000 1.139 118 S HN 0.631 nan 8.310 nan 0.000 0.472 119 K N 0.125 120.489 120.400 -0.059 0.000 2.211 119 K HA -0.066 4.254 4.320 0.000 0.000 0.204 119 K C 1.950 178.520 176.600 -0.049 0.000 1.047 119 K CA 1.528 57.791 56.287 -0.039 0.000 0.935 119 K CB -0.740 31.759 32.500 -0.002 0.000 0.728 119 K HN 0.695 nan 8.250 nan 0.000 0.452 120 A N 0.341 123.129 122.820 -0.053 0.000 2.014 120 A HA -0.096 4.224 4.320 0.000 0.000 0.218 120 A C 1.971 179.500 177.584 -0.092 0.000 1.163 120 A CA 1.777 53.782 52.037 -0.053 0.000 0.652 120 A CB -0.609 18.369 19.000 -0.036 0.000 0.808 120 A HN 0.562 nan 8.150 nan 0.000 0.449 121 T N -2.609 111.868 114.554 -0.129 0.000 3.100 121 T HA 0.178 4.528 4.350 0.000 0.000 0.253 121 T C 0.916 175.470 174.700 -0.243 0.000 1.118 121 T CA -0.329 61.668 62.100 -0.172 0.000 1.058 121 T CB -0.206 68.546 68.868 -0.194 0.000 0.953 121 T HN 0.384 nan 8.240 nan 0.000 0.515 122 R N 1.210 121.547 120.500 -0.271 0.000 2.694 122 R HA 0.434 4.774 4.340 0.000 0.000 0.268 122 R C -0.346 175.599 176.300 -0.591 0.000 1.061 122 R CA -0.155 55.685 56.100 -0.433 0.000 1.133 122 R CB 0.255 30.282 30.300 -0.456 0.000 1.020 122 R HN 0.243 nan 8.270 nan 0.000 0.475 123 Q N 1.601 120.940 119.800 -0.768 0.000 2.271 123 Q HA 0.290 4.630 4.340 0.000 0.000 0.268 123 Q C -1.827 173.737 176.000 -0.727 0.000 1.021 123 Q CA -0.430 54.927 55.803 -0.742 0.000 0.802 123 Q CB 1.114 29.347 28.738 -0.843 0.000 1.282 123 Q HN 0.419 nan 8.270 nan 0.000 0.431 137 W N 4.531 125.715 121.300 -0.192 0.000 2.181 137 W HA 0.565 5.225 4.660 -0.000 0.000 0.335 137 W C -0.078 176.236 176.519 -0.341 0.000 1.310 137 W CA 1.216 58.436 57.345 -0.209 0.000 1.226 137 W CB 0.870 30.238 29.460 -0.152 0.000 1.155 137 W HN 0.323 nan 8.180 nan 0.000 0.565 138 T N 5.275 118.995 114.554 -1.391 0.000 2.893 138 T HA 0.530 4.880 4.350 0.000 0.000 0.293 138 T C -2.524 171.079 174.700 -1.828 0.000 1.027 138 T CA -2.070 59.081 62.100 -1.582 0.000 0.988 138 T CB 1.793 69.787 68.868 -1.457 0.000 1.043 138 T HN 0.363 nan 8.240 nan 0.000 0.461 139 P HA 0.320 nan 4.420 nan 0.000 0.272 139 P C -2.728 174.448 177.300 -0.206 0.000 1.240 139 P CA -1.442 61.249 63.100 -0.682 0.000 0.791 139 P CB -0.850 30.766 31.700 -0.140 0.000 0.978 140 P HA 0.061 nan 4.420 nan 0.000 0.265 140 P C 1.009 178.390 177.300 0.134 0.000 1.193 140 P CA 1.451 64.592 63.100 0.068 0.000 0.765 140 P CB -0.258 31.510 31.700 0.113 0.000 0.823 141 G N 1.627 110.518 108.800 0.153 0.000 2.176 141 G HA2 -0.216 3.744 3.960 0.000 0.000 0.253 141 G HA3 -0.216 3.744 3.960 0.000 0.000 0.253 141 G C -0.105 174.973 174.900 0.297 0.000 0.979 141 G CA -0.528 44.708 45.100 0.227 0.000 0.641 141 G HN 0.600 nan 8.290 nan 0.000 0.530 142 W N 2.172 123.452 121.300 -0.032 0.000 2.489 142 W HA 0.528 5.188 4.660 -0.000 0.000 0.327 142 W C -0.660 175.721 176.519 -0.231 0.000 1.436 142 W CA 0.677 57.964 57.345 -0.097 0.000 1.315 142 W CB -0.069 29.264 29.460 -0.212 0.000 1.373 142 W HN 0.338 nan 8.180 nan 0.000 0.557 143 H N 3.933 122.747 119.070 -0.426 0.000 3.108 143 H HA 0.103 4.659 4.556 0.000 0.000 0.301 143 H C -0.305 174.722 175.328 -0.503 0.000 1.139 143 H CA -0.555 55.307 56.048 -0.310 0.000 1.552 143 H CB 1.283 30.942 29.762 -0.172 0.000 1.663 143 H HN 0.285 nan 8.280 nan 0.000 0.517 144 Q N 2.006 121.549 119.800 -0.428 0.000 2.259 144 Q HA 0.603 4.943 4.340 0.000 0.000 0.246 144 Q C -1.162 174.776 176.000 -0.104 0.000 0.920 144 Q CA -0.601 55.002 55.803 -0.334 0.000 0.895 144 Q CB 1.169 29.823 28.738 -0.140 0.000 1.220 144 Q HN 0.456 nan 8.270 nan 0.000 0.439 145 V N 3.882 123.756 119.914 -0.068 0.000 2.623 145 V HA 0.506 4.626 4.120 0.000 0.000 0.304 145 V C -0.510 175.607 176.094 0.038 0.000 1.054 145 V CA -0.837 61.456 62.300 -0.011 0.000 0.882 145 V CB 1.944 33.751 31.823 -0.026 0.000 1.002 145 V HN 0.796 nan 8.190 nan 0.000 0.424 146 K N 2.076 122.507 120.400 0.053 0.000 2.312 146 K HA 0.561 4.881 4.320 0.000 0.000 0.236 146 K C 0.239 176.877 176.600 0.064 0.000 1.079 146 K CA -1.065 55.272 56.287 0.084 0.000 0.900 146 K CB 0.639 33.186 32.500 0.079 0.000 1.297 146 K HN 0.537 nan 8.250 nan 0.000 0.498 147 N N 0.602 119.345 118.700 0.072 0.000 2.735 147 N HA -0.165 4.575 4.740 0.000 0.000 0.248 147 N C -1.310 174.228 175.510 0.047 0.000 1.083 147 N CA 0.348 53.431 53.050 0.054 0.000 0.703 147 N CB -1.220 37.291 38.487 0.039 0.000 1.005 147 N HN 0.389 nan 8.380 nan 0.000 0.550 148 L N -0.860 120.398 121.223 0.059 0.000 2.418 148 L HA 0.507 4.847 4.340 0.000 0.000 0.265 148 L C 1.292 178.186 176.870 0.041 0.000 1.143 148 L CA -0.215 54.653 54.840 0.046 0.000 0.809 148 L CB 0.561 42.651 42.059 0.051 0.000 1.124 148 L HN 0.255 nan 8.230 nan 0.000 0.456 149 K N 1.226 121.643 120.400 0.029 0.000 2.098 149 K HA 0.749 5.069 4.320 0.000 0.000 0.261 149 K C 0.294 176.907 176.600 0.020 0.000 0.987 149 K CA 0.190 56.489 56.287 0.020 0.000 0.916 149 K CB 1.140 33.647 32.500 0.012 0.000 1.039 149 K HN 1.015 nan 8.250 nan 0.000 0.455 150 G N -0.438 108.366 108.800 0.007 0.000 2.409 150 G HA2 -0.094 3.866 3.960 0.000 0.000 0.421 150 G HA3 -0.094 3.866 3.960 0.000 0.000 0.421 150 G C 1.045 175.916 174.900 -0.049 0.000 1.259 150 G CA 0.337 45.434 45.100 -0.006 0.000 1.011 150 G HN 1.077 nan 8.290 nan 0.000 0.497 151 S N -0.665 114.966 115.700 -0.113 0.000 2.399 151 S HA 0.074 4.544 4.470 0.000 0.000 0.231 151 S C 0.486 174.769 174.600 -0.528 0.000 1.022 151 S CA 1.821 59.819 58.200 -0.337 0.000 0.983 151 S CB -0.202 62.712 63.200 -0.477 0.000 0.803 151 S HN 0.440 nan 8.310 nan 0.000 0.480 152 Y N 0.546 120.859 120.300 0.022 0.000 2.364 152 Y HA 0.314 4.864 4.550 0.000 0.000 0.340 152 Y C 1.436 177.323 175.900 -0.023 0.000 0.975 152 Y CA -1.090 56.993 58.100 -0.028 0.000 1.089 152 Y CB 1.058 39.451 38.460 -0.112 0.000 1.192 152 Y HN 0.002 nan 8.280 nan 0.000 0.454 153 T N -2.386 112.274 114.554 0.176 0.000 3.088 153 T HA -0.001 4.349 4.350 0.000 0.000 0.259 153 T C 0.284 175.106 174.700 0.205 0.000 1.122 153 T CA 0.831 63.035 62.100 0.173 0.000 1.095 153 T CB -0.484 68.496 68.868 0.187 0.000 0.930 153 T HN 0.728 nan 8.240 nan 0.000 0.508 154 H N -1.833 117.307 119.070 0.116 0.000 2.907 154 H HA 0.803 5.359 4.556 0.000 0.000 0.361 154 H C 0.891 176.237 175.328 0.030 0.000 1.194 154 H CA -0.678 55.404 56.048 0.057 0.000 1.152 154 H CB 1.525 31.317 29.762 0.050 0.000 1.867 154 H HN -0.020 nan 8.280 nan 0.000 0.561 155 A N 1.549 124.356 122.820 -0.021 0.000 1.861 155 A HA 0.217 4.537 4.320 0.000 0.000 0.212 155 A C 0.964 178.453 177.584 -0.158 0.000 1.199 155 A CA 1.868 53.835 52.037 -0.116 0.000 0.613 155 A CB -0.422 18.509 19.000 -0.114 0.000 0.846 155 A HN 0.617 nan 8.150 nan 0.000 0.446 156 V N -3.205 116.623 119.914 -0.143 0.000 3.074 156 V HA 0.755 4.875 4.120 0.000 0.000 0.314 156 V C -1.767 174.353 176.094 0.043 0.000 1.117 156 V CA -1.162 61.032 62.300 -0.176 0.000 1.014 156 V CB 1.914 33.462 31.823 -0.460 0.000 1.057 156 V HN 0.202 nan 8.190 nan 0.000 0.438 157 D N 0.241 120.733 120.400 0.153 0.000 2.523 157 D HA 0.477 5.117 4.640 0.000 0.000 0.236 157 D C -0.677 175.900 176.300 0.461 0.000 1.094 157 D CA -0.676 53.538 54.000 0.357 0.000 0.942 157 D CB 2.290 43.233 40.800 0.238 0.000 1.447 157 D HN 0.574 nan 8.370 nan 0.000 0.479 158 R N 0.416 121.164 120.500 0.413 0.000 2.325 158 R HA 0.439 4.779 4.340 0.000 0.000 0.323 158 R C 0.474 176.908 176.300 0.223 0.000 1.177 158 R CA -0.308 55.969 56.100 0.295 0.000 1.018 158 R CB 0.266 30.649 30.300 0.138 0.000 1.070 158 R HN 0.276 nan 8.270 nan 0.000 0.495 159 G N 1.777 110.707 108.800 0.217 0.000 2.338 159 G HA2 0.411 4.371 3.960 0.000 0.000 0.295 159 G HA3 0.411 4.371 3.960 0.000 0.000 0.295 159 G C -0.060 174.940 174.900 0.166 0.000 1.132 159 G CA -0.437 44.762 45.100 0.165 0.000 0.922 159 G HN 0.623 nan 8.290 nan 0.000 0.427 160 A N 2.505 125.420 122.820 0.159 0.000 2.340 160 A HA 0.567 4.887 4.320 0.000 0.000 0.268 160 A C 1.110 178.791 177.584 0.162 0.000 1.100 160 A CA -0.494 51.645 52.037 0.171 0.000 0.803 160 A CB 0.750 19.860 19.000 0.183 0.000 1.043 160 A HN 0.584 nan 8.150 nan 0.000 0.488 161 L N 1.340 122.662 121.223 0.165 0.000 2.084 161 L HA 0.107 4.447 4.340 0.000 0.000 0.202 161 L C 0.703 177.681 176.870 0.178 0.000 1.074 161 L CA 1.374 56.296 54.840 0.137 0.000 0.757 161 L CB -0.506 41.620 42.059 0.111 0.000 0.918 161 L HN 0.606 nan 8.230 nan 0.000 0.444 162 L N 0.367 121.713 121.223 0.204 0.000 2.264 162 L HA 0.404 4.744 4.340 0.000 0.000 0.287 162 L C 0.562 177.546 176.870 0.190 0.000 1.039 162 L CA -0.705 54.257 54.840 0.203 0.000 0.829 162 L CB 0.540 42.653 42.059 0.089 0.000 1.211 162 L HN 0.106 nan 8.230 nan 0.000 0.427 163 G N 0.759 109.656 108.800 0.162 0.000 2.414 163 G HA2 -0.124 3.836 3.960 0.000 0.000 0.236 163 G HA3 -0.124 3.836 3.960 0.000 0.000 0.236 163 G C 0.377 175.352 174.900 0.125 0.000 1.293 163 G CA -0.046 45.139 45.100 0.141 0.000 0.869 163 G HN 0.675 nan 8.290 nan 0.000 0.556 164 Y N 2.603 122.932 120.300 0.047 0.000 2.114 164 Y HA -0.236 4.314 4.550 -0.000 0.000 0.282 164 Y C 2.692 178.571 175.900 -0.035 0.000 1.165 164 Y CA 2.527 60.645 58.100 0.031 0.000 1.148 164 Y CB -0.268 38.212 38.460 0.033 0.000 0.972 164 Y HN 0.499 nan 8.280 nan 0.000 0.504 165 A N -0.487 122.267 122.820 -0.110 0.000 2.121 165 A HA -0.039 4.281 4.320 0.000 0.000 0.218 165 A C 2.090 179.494 177.584 -0.300 0.000 1.154 165 A CA 1.540 53.417 52.037 -0.266 0.000 0.679 165 A CB -0.821 18.120 19.000 -0.099 0.000 0.795 165 A HN 0.571 nan 8.150 nan 0.000 0.458 166 L N -2.168 118.916 121.223 -0.231 0.000 2.463 166 L HA 0.266 4.606 4.340 0.000 0.000 0.219 166 L C 1.832 178.533 176.870 -0.282 0.000 1.088 166 L CA 0.388 55.068 54.840 -0.267 0.000 0.849 166 L CB 0.216 42.098 42.059 -0.295 0.000 1.012 166 L HN 0.369 nan 8.230 nan 0.000 0.468 167 I N -0.931 119.488 120.570 -0.251 0.000 4.526 167 I HA 0.248 4.418 4.170 0.000 0.000 0.330 167 I C 1.983 177.990 176.117 -0.183 0.000 1.323 167 I CA 0.260 61.402 61.300 -0.264 0.000 1.218 167 I CB 0.444 38.220 38.000 -0.374 0.000 1.233 167 I HN -0.034 nan 8.210 nan 0.000 0.430 168 G N 0.558 109.208 108.800 -0.249 0.000 2.485 168 G HA2 -0.246 3.714 3.960 0.000 0.000 0.221 168 G HA3 -0.246 3.714 3.960 0.000 0.000 0.221 168 G C 1.547 176.334 174.900 -0.188 0.000 1.115 168 G CA 0.708 45.643 45.100 -0.275 0.000 0.751 168 G HN 0.517 nan 8.290 nan 0.000 0.567 169 G N -0.327 108.341 108.800 -0.220 0.000 2.650 169 G HA2 0.151 4.111 3.960 0.000 0.000 0.214 169 G HA3 0.151 4.111 3.960 0.000 0.000 0.214 169 G C 0.596 175.451 174.900 -0.076 0.000 1.136 169 G CA -0.230 44.781 45.100 -0.149 0.000 0.789 169 G HN 0.392 nan 8.290 nan 0.000 0.536 170 L N 2.634 123.820 121.223 -0.062 0.000 2.433 170 L HA 0.423 4.763 4.340 0.000 0.000 0.284 170 L C 0.545 177.451 176.870 0.061 0.000 1.120 170 L CA -0.494 54.337 54.840 -0.015 0.000 0.879 170 L CB -0.746 41.277 42.059 -0.060 0.000 1.232 170 L HN 0.222 nan 8.230 nan 0.000 0.454 171 D N 3.197 123.622 120.400 0.042 0.000 2.488 171 D HA 0.401 5.041 4.640 0.000 0.000 0.238 171 D C 1.297 177.645 176.300 0.080 0.000 1.138 171 D CA 0.373 54.405 54.000 0.053 0.000 0.873 171 D CB 0.537 41.356 40.800 0.032 0.000 1.183 171 D HN 1.348 nan 8.370 nan 0.000 0.458 172 G N 0.155 109.001 108.800 0.076 0.000 2.258 172 G HA2 -0.150 3.810 3.960 0.000 0.000 0.233 172 G HA3 -0.150 3.810 3.960 0.000 0.000 0.233 172 G C 0.338 175.301 174.900 0.105 0.000 1.006 172 G CA 0.308 45.453 45.100 0.074 0.000 0.620 172 G HN 1.215 nan 8.290 nan 0.000 0.511 173 F N 2.649 122.600 119.950 0.001 0.000 2.404 173 F HA 0.599 5.126 4.527 -0.000 0.000 0.345 173 F C 0.154 175.958 175.800 0.007 0.000 1.110 173 F CA -1.092 56.910 58.000 0.004 0.000 1.130 173 F CB 1.347 40.348 39.000 0.001 0.000 1.129 173 F HN 0.041 nan 8.300 nan 0.000 0.500 174 D N 5.001 124.969 120.400 -0.720 0.000 2.393 174 D HA 0.293 4.933 4.640 0.000 0.000 0.232 174 D C 0.111 176.114 176.300 -0.494 0.000 1.192 174 D CA -0.037 53.683 54.000 -0.467 0.000 0.882 174 D CB 0.954 41.510 40.800 -0.406 0.000 1.038 174 D HN 0.612 nan 8.370 nan 0.000 0.499 175 A N 3.318 126.119 122.820 -0.031 0.000 2.462 175 A HA 0.262 4.582 4.320 0.000 0.000 0.261 175 A C 0.909 178.594 177.584 0.168 0.000 1.323 175 A CA -0.282 51.895 52.037 0.234 0.000 0.913 175 A CB -0.477 18.805 19.000 0.469 0.000 1.028 175 A HN 0.517 nan 8.150 nan 0.000 0.511 176 S N -0.758 114.946 115.700 0.006 0.000 2.645 176 S HA 0.275 4.745 4.470 0.000 0.000 0.266 176 S C 1.017 175.601 174.600 -0.026 0.000 1.258 176 S CA 0.426 58.600 58.200 -0.044 0.000 0.990 176 S CB 0.652 63.804 63.200 -0.080 0.000 0.967 176 S HN 0.629 nan 8.310 nan 0.000 0.556 177 T N -1.850 112.692 114.554 -0.020 0.000 3.252 177 T HA 0.170 4.520 4.350 0.000 0.000 0.250 177 T C 0.802 175.562 174.700 0.099 0.000 1.123 177 T CA 0.117 62.248 62.100 0.052 0.000 1.006 177 T CB -0.532 68.363 68.868 0.047 0.000 0.992 177 T HN 0.430 nan 8.240 nan 0.000 0.547 178 S N 1.552 117.227 115.700 -0.043 0.000 2.578 178 S HA 0.237 4.707 4.470 0.000 0.000 0.231 178 S C 0.473 174.736 174.600 -0.562 0.000 0.994 178 S CA -0.642 57.424 58.200 -0.224 0.000 0.956 178 S CB -0.141 62.943 63.200 -0.193 0.000 0.870 178 S HN 0.517 nan 8.310 nan 0.000 0.494 179 N N 3.793 122.289 118.700 -0.341 0.000 2.415 179 N HA 0.137 4.877 4.740 0.000 0.000 0.250 179 N C -1.524 173.781 175.510 -0.341 0.000 1.127 179 N CA -1.911 50.930 53.050 -0.349 0.000 0.945 179 N CB 1.157 39.492 38.487 -0.254 0.000 1.196 179 N HN 0.075 nan 8.380 nan 0.000 0.499 180 P HA -0.145 nan 4.420 nan 0.000 0.219 180 P C 0.293 177.600 177.300 0.012 0.000 1.146 180 P CA 1.307 64.257 63.100 -0.249 0.000 0.808 180 P CB 0.419 31.952 31.700 -0.278 0.000 0.779 181 K N -1.005 119.371 120.400 -0.039 0.000 2.418 181 K HA 0.008 4.328 4.320 0.000 0.000 0.195 181 K C 1.309 177.958 176.600 0.083 0.000 1.035 181 K CA 0.484 56.789 56.287 0.031 0.000 1.003 181 K CB -0.134 32.368 32.500 0.004 0.000 0.793 181 K HN 0.040 nan 8.250 nan 0.000 0.494 182 N N 0.284 119.033 118.700 0.080 0.000 2.194 182 N HA 0.112 4.852 4.740 0.000 0.000 0.231 182 N C -1.118 174.493 175.510 0.168 0.000 1.247 182 N CA 0.013 53.151 53.050 0.146 0.000 0.884 182 N CB 0.749 39.345 38.487 0.182 0.000 1.146 182 N HN -0.118 nan 8.380 nan 0.000 0.516 183 I N 1.006 121.694 120.570 0.197 0.000 2.647 183 I HA 0.711 4.881 4.170 0.000 0.000 0.295 183 I C -0.636 175.655 176.117 0.290 0.000 1.078 183 I CA -0.988 60.468 61.300 0.260 0.000 1.048 183 I CB 1.335 39.552 38.000 0.361 0.000 1.239 183 I HN -0.020 nan 8.210 nan 0.000 0.421 184 A N 4.930 127.899 122.820 0.248 0.000 2.587 184 A HA 0.701 5.021 4.320 0.000 0.000 0.293 184 A C -1.124 176.600 177.584 0.234 0.000 1.087 184 A CA -0.559 51.620 52.037 0.237 0.000 0.692 184 A CB 1.447 20.572 19.000 0.208 0.000 1.291 184 A HN 0.302 nan 8.150 nan 0.000 0.407 185 V N 1.611 121.668 119.914 0.238 0.000 2.540 185 V HA 0.274 4.394 4.120 0.000 0.000 0.297 185 V C 0.384 176.573 176.094 0.158 0.000 1.024 185 V CA 0.886 63.325 62.300 0.232 0.000 1.105 185 V CB 0.513 32.442 31.823 0.177 0.000 0.938 185 V HN 0.867 nan 8.190 nan 0.000 0.482 186 Q N 3.210 123.091 119.800 0.135 0.000 2.345 186 Q HA 0.460 4.800 4.340 0.000 0.000 0.275 186 Q C -0.146 175.880 176.000 0.043 0.000 1.063 186 Q CA -0.701 55.160 55.803 0.097 0.000 0.819 186 Q CB 2.218 31.015 28.738 0.100 0.000 1.356 186 Q HN 0.877 nan 8.270 nan 0.000 0.418 187 T N -0.067 114.510 114.554 0.038 0.000 2.855 187 T HA 0.295 4.645 4.350 0.000 0.000 0.314 187 T C 1.211 175.844 174.700 -0.112 0.000 1.077 187 T CA 0.177 62.264 62.100 -0.023 0.000 1.095 187 T CB 1.074 69.974 68.868 0.054 0.000 0.987 187 T HN 0.716 nan 8.240 nan 0.000 0.546 188 A N 1.125 123.784 122.820 -0.268 0.000 1.940 188 A HA -0.041 4.279 4.320 0.000 0.000 0.219 188 A C 1.941 179.073 177.584 -0.753 0.000 1.176 188 A CA 1.593 53.330 52.037 -0.500 0.000 0.631 188 A CB -1.446 17.067 19.000 -0.812 0.000 0.814 188 A HN 1.057 nan 8.150 nan 0.000 0.446 189 W N 0.564 121.353 121.300 -0.852 0.000 2.378 189 W HA -0.081 4.579 4.660 -0.000 0.000 0.313 189 W C 2.452 178.849 176.519 -0.204 0.000 1.197 189 W CA 2.215 59.212 57.345 -0.580 0.000 1.304 189 W CB -0.409 28.925 29.460 -0.210 0.000 1.148 189 W HN 0.321 nan 8.180 nan 0.000 0.494 190 A N 0.287 122.977 122.820 -0.216 0.000 1.978 190 A HA -0.279 4.041 4.320 0.000 0.000 0.220 190 A C 1.806 179.177 177.584 -0.354 0.000 1.170 190 A CA 2.251 54.057 52.037 -0.385 0.000 0.636 190 A CB -1.169 17.877 19.000 0.077 0.000 0.810 190 A HN 0.551 nan 8.150 nan 0.000 0.448 191 N N -0.855 117.706 118.700 -0.232 0.000 2.207 191 N HA -0.096 4.644 4.740 0.000 0.000 0.182 191 N C 1.861 177.279 175.510 -0.153 0.000 1.020 191 N CA 1.766 54.739 53.050 -0.127 0.000 0.858 191 N CB -0.199 38.268 38.487 -0.034 0.000 0.991 191 N HN 0.607 nan 8.380 nan 0.000 0.427 192 Q N -0.344 119.325 119.800 -0.218 0.000 2.297 192 Q HA 0.328 4.668 4.340 0.000 0.000 0.203 192 Q C 0.177 176.094 176.000 -0.139 0.000 0.931 192 Q CA 0.242 55.976 55.803 -0.114 0.000 0.885 192 Q CB 0.146 28.895 28.738 0.019 0.000 0.991 192 Q HN 0.343 nan 8.270 nan 0.000 0.498 193 A N 2.460 125.081 122.820 -0.331 0.000 2.573 193 A HA -0.086 4.234 4.320 0.000 0.000 0.250 193 A C 0.397 177.837 177.584 -0.241 0.000 1.049 193 A CA 0.596 52.446 52.037 -0.312 0.000 0.767 193 A CB -0.230 18.306 19.000 -0.773 0.000 0.965 193 A HN 0.422 nan 8.150 nan 0.000 0.514 194 Q N 1.678 121.398 119.800 -0.133 0.000 2.088 194 Q HA 0.572 4.912 4.340 0.000 0.000 0.270 194 Q C -0.195 175.786 176.000 -0.033 0.000 0.854 194 Q CA 0.056 55.823 55.803 -0.060 0.000 1.104 194 Q CB 0.376 29.082 28.738 -0.054 0.000 1.251 194 Q HN 0.852 nan 8.270 nan 0.000 0.436 195 A N 0.513 123.201 122.820 -0.219 0.000 2.311 195 A HA 0.469 4.789 4.320 0.000 0.000 0.334 195 A C 0.763 178.081 177.584 -0.443 0.000 1.139 195 A CA -0.553 51.244 52.037 -0.401 0.000 0.830 195 A CB 0.997 19.360 19.000 -1.062 0.000 1.234 195 A HN 0.208 nan 8.150 nan 0.000 0.483 196 E N 0.213 120.272 120.200 -0.234 0.000 2.160 196 E HA -0.198 4.152 4.350 0.000 0.000 0.195 196 E C 0.988 177.437 176.600 -0.252 0.000 0.991 196 E CA 2.037 58.333 56.400 -0.174 0.000 0.810 196 E CB -0.319 29.414 29.700 0.055 0.000 0.742 196 E HN 0.849 nan 8.360 nan 0.000 0.466 197 Y N -1.809 118.413 120.300 -0.130 0.000 2.457 197 Y HA 0.500 5.050 4.550 -0.000 0.000 0.263 197 Y C 0.630 176.491 175.900 -0.065 0.000 1.164 197 Y CA -0.422 57.615 58.100 -0.106 0.000 1.274 197 Y CB 0.464 38.895 38.460 -0.048 0.000 1.097 197 Y HN -0.217 nan 8.280 nan 0.000 0.523 198 S N 1.314 116.779 115.700 -0.392 0.000 2.488 198 S HA 0.163 4.633 4.470 0.000 0.000 0.151 198 S C -0.414 174.080 174.600 -0.176 0.000 1.401 198 S CA -0.540 57.624 58.200 -0.061 0.000 1.221 198 S CB -0.414 62.796 63.200 0.016 0.000 1.407 198 S HN 0.413 nan 8.310 nan 0.000 0.406 199 T N 1.319 115.724 114.554 -0.247 0.000 3.176 199 T HA 0.593 4.943 4.350 0.000 0.000 0.301 199 T C 0.847 175.394 174.700 -0.255 0.000 1.115 199 T CA -0.253 61.540 62.100 -0.512 0.000 1.027 199 T CB 0.544 68.938 68.868 -0.791 0.000 1.063 199 T HN 0.482 nan 8.240 nan 0.000 0.669 200 G N 1.317 109.827 108.800 -0.484 0.000 2.568 200 G HA2 0.290 4.250 3.960 0.000 0.000 0.293 200 G HA3 0.290 4.250 3.960 0.000 0.000 0.293 200 G C 0.616 175.404 174.900 -0.187 0.000 1.347 200 G CA -0.664 43.995 45.100 -0.734 0.000 1.039 200 G HN 0.618 nan 8.290 nan 0.000 0.523 201 Q N -0.910 118.811 119.800 -0.132 0.000 2.135 201 Q HA -0.185 4.155 4.340 0.000 0.000 0.204 201 Q C 2.198 178.251 176.000 0.088 0.000 0.981 201 Q CA 1.841 57.700 55.803 0.093 0.000 0.856 201 Q CB -0.167 28.605 28.738 0.058 0.000 0.902 201 Q HN 0.583 nan 8.270 nan 0.000 0.425 202 N N -0.413 118.268 118.700 -0.032 0.000 2.205 202 N HA -0.224 4.516 4.740 0.000 0.000 0.186 202 N C 1.423 176.893 175.510 -0.067 0.000 1.015 202 N CA 1.399 54.431 53.050 -0.030 0.000 0.862 202 N CB -0.376 38.078 38.487 -0.056 0.000 0.986 202 N HN 0.468 nan 8.380 nan 0.000 0.429 203 Y N -0.263 119.866 120.300 -0.285 0.000 2.181 203 Y HA -0.250 4.300 4.550 -0.000 0.000 0.288 203 Y C 1.420 177.012 175.900 -0.514 0.000 1.146 203 Y CA 1.778 59.607 58.100 -0.451 0.000 1.164 203 Y CB -0.465 37.591 38.460 -0.673 0.000 0.982 203 Y HN 0.110 nan 8.280 nan 0.000 0.515 204 Y N 0.466 120.701 120.300 -0.108 0.000 2.286 204 Y HA -0.087 4.463 4.550 0.000 0.000 0.293 204 Y C 2.341 178.209 175.900 -0.054 0.000 1.124 204 Y CA 1.473 59.413 58.100 -0.267 0.000 1.178 204 Y CB -0.556 37.763 38.460 -0.236 0.000 1.010 204 Y HN 0.186 nan 8.280 nan 0.000 0.536 205 E N -0.313 119.968 120.200 0.135 0.000 2.110 205 E HA -0.167 4.183 4.350 0.000 0.000 0.193 205 E C 2.224 178.810 176.600 -0.023 0.000 0.988 205 E CA 1.432 57.888 56.400 0.094 0.000 0.804 205 E CB -0.205 29.544 29.700 0.081 0.000 0.745 205 E HN 0.313 nan 8.360 nan 0.000 0.458 206 S N 0.876 116.516 115.700 -0.100 0.000 2.382 206 S HA -0.142 4.328 4.470 0.000 0.000 0.228 206 S C 1.732 176.249 174.600 -0.137 0.000 1.027 206 S CA 0.977 59.097 58.200 -0.132 0.000 0.991 206 S CB -0.062 63.022 63.200 -0.194 0.000 0.823 206 S HN 0.199 nan 8.310 nan 0.000 0.469 207 K N 0.675 120.969 120.400 -0.177 0.000 2.057 207 K HA -0.037 4.283 4.320 0.000 0.000 0.207 207 K C 2.035 178.645 176.600 0.016 0.000 1.049 207 K CA 1.191 57.417 56.287 -0.101 0.000 0.931 207 K CB -0.346 32.099 32.500 -0.092 0.000 0.714 207 K HN 0.198 nan 8.250 nan 0.000 0.440 208 V N 1.356 121.304 119.914 0.057 0.000 2.358 208 V HA -0.209 3.911 4.120 0.000 0.000 0.246 208 V C 2.244 178.289 176.094 -0.082 0.000 1.047 208 V CA 1.495 63.787 62.300 -0.014 0.000 1.035 208 V CB -0.490 31.259 31.823 -0.124 0.000 0.658 208 V HN 0.277 nan 8.190 nan 0.000 0.452 209 R N 0.606 121.056 120.500 -0.084 0.000 2.083 209 R HA -0.212 4.128 4.340 0.000 0.000 0.237 209 R C 2.642 178.915 176.300 -0.046 0.000 1.137 209 R CA 2.223 58.275 56.100 -0.080 0.000 0.951 209 R CB -0.569 29.694 30.300 -0.062 0.000 0.851 209 R HN 0.593 nan 8.270 nan 0.000 0.434 210 K N 0.779 121.155 120.400 -0.039 0.000 2.057 210 K HA -0.045 4.275 4.320 0.000 0.000 0.207 210 K C 2.111 178.699 176.600 -0.020 0.000 1.049 210 K CA 1.610 57.882 56.287 -0.025 0.000 0.931 210 K CB -0.997 31.481 32.500 -0.036 0.000 0.714 210 K HN 0.383 nan 8.250 nan 0.000 0.440 211 A N 0.941 123.747 122.820 -0.024 0.000 1.902 211 A HA 0.016 4.336 4.320 0.000 0.000 0.217 211 A C 2.457 180.022 177.584 -0.032 0.000 1.181 211 A CA 1.548 53.572 52.037 -0.022 0.000 0.623 211 A CB -0.336 18.653 19.000 -0.019 0.000 0.818 211 A HN 0.451 nan 8.150 nan 0.000 0.443 212 L N -0.553 120.640 121.223 -0.049 0.000 2.141 212 L HA -0.147 4.193 4.340 0.000 0.000 0.209 212 L C 1.761 178.621 176.870 -0.017 0.000 1.094 212 L CA 1.170 55.978 54.840 -0.054 0.000 0.763 212 L CB -0.655 41.348 42.059 -0.095 0.000 0.908 212 L HN 0.319 nan 8.230 nan 0.000 0.437 213 D N 0.050 120.452 120.400 0.004 0.000 2.219 213 D HA -0.159 4.481 4.640 0.000 0.000 0.205 213 D C 1.771 178.078 176.300 0.012 0.000 0.970 213 D CA 1.010 55.030 54.000 0.033 0.000 0.851 213 D CB -0.038 40.786 40.800 0.040 0.000 0.943 213 D HN 0.453 nan 8.370 nan 0.000 0.488 214 Q N 0.337 120.136 119.800 -0.001 0.000 2.373 214 Q HA 0.033 4.373 4.340 0.000 0.000 0.206 214 Q C -0.136 175.860 176.000 -0.007 0.000 0.942 214 Q CA -0.221 55.579 55.803 -0.005 0.000 0.953 214 Q CB -0.034 28.699 28.738 -0.007 0.000 1.022 214 Q HN 0.081 nan 8.270 nan 0.000 0.502 215 N N 1.045 119.740 118.700 -0.007 0.000 2.735 215 N HA -0.187 4.553 4.740 0.000 0.000 0.248 215 N C -1.297 174.203 175.510 -0.017 0.000 1.083 215 N CA 0.767 53.810 53.050 -0.010 0.000 0.703 215 N CB -0.449 38.035 38.487 -0.006 0.000 1.005 215 N HN 0.204 nan 8.380 nan 0.000 0.550 216 K N 0.229 120.615 120.400 -0.024 0.000 2.109 216 K HA 0.443 4.763 4.320 0.000 0.000 0.243 216 K C 0.059 176.635 176.600 -0.039 0.000 1.006 216 K CA -0.601 55.670 56.287 -0.027 0.000 0.917 216 K CB 0.971 33.456 32.500 -0.025 0.000 1.081 216 K HN 0.136 nan 8.250 nan 0.000 0.468 217 R N 0.975 121.453 120.500 -0.037 0.000 2.343 217 R HA 0.368 4.708 4.340 0.000 0.000 0.320 217 R C -1.091 175.177 176.300 -0.053 0.000 0.956 217 R CA -0.657 55.416 56.100 -0.045 0.000 0.836 217 R CB 1.446 31.730 30.300 -0.028 0.000 1.151 217 R HN 0.219 nan 8.270 nan 0.000 0.450 218 V N 3.526 123.393 119.914 -0.079 0.000 2.487 218 V HA 0.344 4.464 4.120 0.000 0.000 0.298 218 V C -0.132 175.917 176.094 -0.074 0.000 1.028 218 V CA -0.973 61.277 62.300 -0.083 0.000 0.860 218 V CB 1.702 33.455 31.823 -0.116 0.000 0.991 218 V HN 0.572 nan 8.190 nan 0.000 0.427 219 R N 3.522 123.996 120.500 -0.044 0.000 2.340 219 R HA 0.407 4.747 4.340 0.000 0.000 0.300 219 R C -1.512 174.803 176.300 0.026 0.000 1.069 219 R CA -0.022 56.064 56.100 -0.024 0.000 0.984 219 R CB 0.314 30.607 30.300 -0.012 0.000 1.003 219 R HN 0.644 nan 8.270 nan 0.000 0.459 220 Y N 3.096 123.295 120.300 -0.168 0.000 2.492 220 Y HA 0.536 5.086 4.550 0.000 0.000 0.346 220 Y C -1.124 174.702 175.900 -0.124 0.000 0.997 220 Y CA -1.071 56.933 58.100 -0.159 0.000 1.025 220 Y CB 1.519 39.882 38.460 -0.162 0.000 1.263 220 Y HN 0.695 nan 8.280 nan 0.000 0.454 221 R N 4.530 124.763 120.500 -0.445 0.000 2.510 221 R HA 0.702 5.042 4.340 0.000 0.000 0.287 221 R C -2.474 173.562 176.300 -0.440 0.000 1.084 221 R CA -0.589 55.306 56.100 -0.343 0.000 0.934 221 R CB 1.473 31.674 30.300 -0.166 0.000 1.201 221 R HN 0.537 nan 8.270 nan 0.000 0.431 222 V N 3.511 123.219 119.914 -0.344 0.000 2.448 222 V HA 0.489 4.609 4.120 0.000 0.000 0.295 222 V C -0.431 175.577 176.094 -0.144 0.000 1.025 222 V CA -0.485 61.669 62.300 -0.245 0.000 0.859 222 V CB 2.024 33.733 31.823 -0.191 0.000 0.988 222 V HN 0.801 nan 8.190 nan 0.000 0.431 223 T N 6.218 120.688 114.554 -0.140 0.000 2.812 223 T HA 0.604 4.954 4.350 0.000 0.000 0.282 223 T C -0.675 173.846 174.700 -0.299 0.000 0.990 223 T CA -0.421 61.540 62.100 -0.231 0.000 0.960 223 T CB 1.313 69.993 68.868 -0.313 0.000 0.948 223 T HN 0.204 nan 8.240 nan 0.000 0.438 224 L N 3.695 124.752 121.223 -0.278 0.000 2.275 224 L HA 0.457 4.797 4.340 0.000 0.000 0.288 224 L C -0.797 175.826 176.870 -0.412 0.000 1.046 224 L CA -0.456 54.226 54.840 -0.264 0.000 0.805 224 L CB 0.192 42.158 42.059 -0.154 0.000 1.193 224 L HN 0.600 nan 8.230 nan 0.000 0.426 225 Y N 3.233 123.429 120.300 -0.174 0.000 2.331 225 Y HA 0.445 4.995 4.550 0.000 0.000 0.338 225 Y C -0.679 175.075 175.900 -0.243 0.000 0.992 225 Y CA -0.398 57.639 58.100 -0.105 0.000 1.121 225 Y CB 0.928 39.341 38.460 -0.078 0.000 1.184 225 Y HN 0.368 nan 8.280 nan 0.000 0.469 226 Y N 1.251 121.621 120.300 0.117 0.000 2.331 226 Y HA 0.471 5.021 4.550 -0.000 0.000 0.338 226 Y C 1.017 176.954 175.900 0.061 0.000 0.992 226 Y CA -0.681 57.463 58.100 0.073 0.000 1.121 226 Y CB 1.691 40.190 38.460 0.064 0.000 1.184 226 Y HN 0.796 nan 8.280 nan 0.000 0.469 227 A N 2.223 125.118 122.820 0.125 0.000 1.865 227 A HA -0.101 4.219 4.320 0.000 0.000 0.217 227 A C 1.261 178.904 177.584 0.099 0.000 1.191 227 A CA 1.733 53.810 52.037 0.068 0.000 0.623 227 A CB -0.468 18.535 19.000 0.006 0.000 0.826 227 A HN 0.530 nan 8.150 nan 0.000 0.444 228 S N -1.403 114.372 115.700 0.125 0.000 2.537 228 S HA 0.337 4.808 4.470 0.000 0.000 0.301 228 S C 0.428 175.090 174.600 0.103 0.000 1.092 228 S CA -0.731 57.529 58.200 0.099 0.000 1.048 228 S CB 0.748 63.999 63.200 0.085 0.000 1.053 228 S HN 0.382 nan 8.310 nan 0.000 0.501 229 N N 2.306 121.042 118.700 0.059 0.000 2.571 229 N HA -0.002 4.738 4.740 0.000 0.000 0.189 229 N C 0.592 176.106 175.510 0.007 0.000 1.154 229 N CA 0.629 53.691 53.050 0.021 0.000 0.907 229 N CB 0.125 38.618 38.487 0.011 0.000 0.977 229 N HN 0.708 nan 8.380 nan 0.000 0.449 230 E N -0.062 120.161 120.200 0.037 0.000 2.460 230 E HA 0.039 4.389 4.350 0.000 0.000 0.200 230 E C -0.557 176.083 176.600 0.066 0.000 1.011 230 E CA -0.219 56.203 56.400 0.037 0.000 0.912 230 E CB 0.428 30.152 29.700 0.040 0.000 0.953 230 E HN 0.196 nan 8.360 nan 0.000 0.494 231 D N 0.775 121.244 120.400 0.116 0.000 2.424 231 D HA 0.018 4.658 4.640 0.000 0.000 0.244 231 D C 1.013 177.445 176.300 0.220 0.000 1.134 231 D CA 0.262 54.384 54.000 0.202 0.000 0.881 231 D CB 1.327 42.315 40.800 0.314 0.000 1.191 231 D HN 0.044 nan 8.370 nan 0.000 0.445 232 L N 1.351 122.706 121.223 0.220 0.000 2.307 232 L HA 0.071 4.411 4.340 0.000 0.000 0.211 232 L C 0.395 177.488 176.870 0.371 0.000 1.099 232 L CA 0.436 55.409 54.840 0.222 0.000 0.816 232 L CB 0.300 42.457 42.059 0.164 0.000 0.952 232 L HN 0.129 nan 8.230 nan 0.000 0.455 233 V N 0.955 121.093 119.914 0.374 0.000 2.513 233 V HA 0.343 4.463 4.120 0.000 0.000 0.299 233 V C -2.182 174.056 176.094 0.240 0.000 1.035 233 V CA -1.790 60.709 62.300 0.332 0.000 0.889 233 V CB 1.581 33.550 31.823 0.243 0.000 0.988 233 V HN -0.053 nan 8.190 nan 0.000 0.440 234 P HA 0.184 nan 4.420 nan 0.000 0.272 234 P C 0.312 177.497 177.300 -0.191 0.000 1.223 234 P CA -0.024 62.761 63.100 -0.525 0.000 0.784 234 P CB 1.237 32.578 31.700 -0.597 0.000 0.923 235 S N 0.513 116.013 115.700 -0.332 0.000 2.458 235 S HA 0.297 4.767 4.470 0.000 0.000 0.223 235 S C 0.815 175.282 174.600 -0.221 0.000 1.019 235 S CA 0.749 58.630 58.200 -0.532 0.000 0.937 235 S CB -0.079 62.831 63.200 -0.483 0.000 0.788 235 S HN 0.830 nan 8.310 nan 0.000 0.511 236 A N 0.166 122.936 122.820 -0.083 0.000 2.586 236 A HA 0.697 5.017 4.320 0.000 0.000 0.291 236 A C -1.247 176.391 177.584 0.090 0.000 1.062 236 A CA -0.590 51.476 52.037 0.050 0.000 0.666 236 A CB 1.016 20.060 19.000 0.075 0.000 1.281 236 A HN 0.039 nan 8.150 nan 0.000 0.421 237 S N 0.629 116.398 115.700 0.116 0.000 2.519 237 S HA 0.527 4.997 4.470 0.000 0.000 0.309 237 S C -0.551 174.121 174.600 0.120 0.000 1.100 237 S CA -0.380 57.873 58.200 0.088 0.000 1.059 237 S CB 1.470 64.702 63.200 0.054 0.000 1.008 237 S HN 0.728 nan 8.310 nan 0.000 0.478 238 Q N 3.406 123.290 119.800 0.140 0.000 2.243 238 Q HA 0.590 4.930 4.340 0.000 0.000 0.252 238 Q C -1.344 174.662 176.000 0.010 0.000 0.909 238 Q CA -0.399 55.481 55.803 0.128 0.000 0.922 238 Q CB 0.605 29.504 28.738 0.268 0.000 1.215 238 Q HN 0.655 nan 8.270 nan 0.000 0.427 239 I N 3.504 124.070 120.570 -0.007 0.000 2.447 239 I HA 0.349 4.519 4.170 0.000 0.000 0.287 239 I C -0.782 175.347 176.117 0.020 0.000 1.023 239 I CA -0.576 60.705 61.300 -0.032 0.000 1.083 239 I CB 1.922 39.980 38.000 0.097 0.000 1.245 239 I HN 0.623 nan 8.210 nan 0.000 0.434 240 E N 5.163 125.259 120.200 -0.173 0.000 2.222 240 E HA 0.827 5.177 4.350 0.000 0.000 0.267 240 E C -1.004 175.376 176.600 -0.366 0.000 0.884 240 E CA -0.881 55.389 56.400 -0.216 0.000 0.764 240 E CB 2.808 32.420 29.700 -0.146 0.000 1.169 240 E HN 0.684 nan 8.360 nan 0.000 0.413 241 A N 3.129 125.586 122.820 -0.606 0.000 2.520 241 A HA 0.686 5.006 4.320 0.000 0.000 0.298 241 A C -1.324 176.019 177.584 -0.402 0.000 1.051 241 A CA -0.701 51.034 52.037 -0.504 0.000 0.690 241 A CB 1.746 20.260 19.000 -0.810 0.000 1.281 241 A HN 0.478 nan 8.150 nan 0.000 0.402 242 K N 1.344 121.626 120.400 -0.197 0.000 2.565 242 K HA 0.502 4.822 4.320 0.000 0.000 0.251 242 K C -0.535 176.020 176.600 -0.075 0.000 0.956 242 K CA -0.153 56.061 56.287 -0.122 0.000 0.809 242 K CB 1.675 34.124 32.500 -0.083 0.000 1.267 242 K HN 1.010 nan 8.250 nan 0.000 0.438 243 S N 1.690 117.358 115.700 -0.055 0.000 2.610 243 S HA 0.089 4.559 4.470 0.000 0.000 0.273 243 S C 1.128 175.713 174.600 -0.025 0.000 1.274 243 S CA -0.317 57.860 58.200 -0.038 0.000 1.023 243 S CB 1.710 64.895 63.200 -0.026 0.000 0.962 243 S HN 0.626 nan 8.310 nan 0.000 0.523 244 S N 1.048 116.736 115.700 -0.020 0.000 2.383 244 S HA -0.191 4.279 4.470 0.000 0.000 0.229 244 S C 1.252 175.847 174.600 -0.008 0.000 1.030 244 S CA 1.890 60.083 58.200 -0.012 0.000 1.002 244 S CB -0.998 62.196 63.200 -0.009 0.000 0.829 244 S HN 0.941 nan 8.310 nan 0.000 0.467 245 D N -0.752 119.644 120.400 -0.008 0.000 2.349 245 D HA 0.241 4.881 4.640 0.000 0.000 0.224 245 D C 1.341 177.640 176.300 -0.001 0.000 1.029 245 D CA 0.822 54.820 54.000 -0.003 0.000 0.879 245 D CB -0.873 39.926 40.800 -0.002 0.000 0.906 245 D HN 0.448 nan 8.370 nan 0.000 0.528 246 G N -0.577 108.220 108.800 -0.004 0.000 2.196 246 G HA2 -0.465 3.495 3.960 0.000 0.000 0.268 246 G HA3 -0.465 3.495 3.960 0.000 0.000 0.268 246 G C 1.164 176.069 174.900 0.008 0.000 0.975 246 G CA 1.158 46.258 45.100 -0.000 0.000 0.648 246 G HN 0.690 nan 8.290 nan 0.000 0.538 247 E N -1.009 119.197 120.200 0.009 0.000 2.110 247 E HA 0.355 4.705 4.350 0.000 0.000 0.193 247 E C 1.465 178.084 176.600 0.031 0.000 0.988 247 E CA 1.393 57.803 56.400 0.018 0.000 0.804 247 E CB 0.001 29.709 29.700 0.013 0.000 0.745 247 E HN 1.330 nan 8.360 nan 0.000 0.458 248 L N 0.434 121.671 121.223 0.024 0.000 2.296 248 L HA 0.598 4.938 4.340 0.000 0.000 0.286 248 L C -0.640 176.237 176.870 0.012 0.000 1.023 248 L CA -0.613 54.254 54.840 0.046 0.000 0.812 248 L CB 1.845 43.927 42.059 0.039 0.000 1.223 248 L HN 0.322 nan 8.230 nan 0.000 0.421 249 E N 4.793 125.028 120.200 0.058 0.000 2.451 249 E HA 0.518 4.868 4.350 0.000 0.000 0.295 249 E C -2.053 174.630 176.600 0.138 0.000 0.966 249 E CA -0.554 55.840 56.400 -0.010 0.000 0.808 249 E CB 1.197 30.901 29.700 0.006 0.000 1.242 249 E HN 0.466 nan 8.360 nan 0.000 0.412 250 F N 1.695 121.679 119.950 0.058 0.000 2.719 250 F HA 0.649 5.176 4.527 -0.000 0.000 0.309 250 F C -1.839 173.968 175.800 0.012 0.000 1.138 250 F CA -1.029 57.003 58.000 0.054 0.000 0.943 250 F CB 1.411 40.475 39.000 0.107 0.000 1.304 250 F HN 0.275 nan 8.300 nan 0.000 0.445 251 N N 1.736 120.625 118.700 0.315 0.000 2.571 251 N HA 0.590 5.330 4.740 0.000 0.000 0.286 251 N C -1.815 173.765 175.510 0.116 0.000 1.138 251 N CA -0.278 52.869 53.050 0.162 0.000 0.859 251 N CB 1.934 40.467 38.487 0.076 0.000 1.414 251 N HN 1.023 nan 8.380 nan 0.000 0.529 252 V N 0.521 120.457 119.914 0.037 0.000 3.141 252 V HA 0.765 4.885 4.120 0.000 0.000 0.312 252 V C -1.115 174.954 176.094 -0.042 0.000 1.157 252 V CA -1.007 61.230 62.300 -0.105 0.000 1.041 252 V CB 2.164 33.653 31.823 -0.556 0.000 1.071 252 V HN 0.354 nan 8.190 nan 0.000 0.441 253 L N 2.048 123.300 121.223 0.048 0.000 2.372 253 L HA 0.738 5.078 4.340 0.000 0.000 0.274 253 L C -0.790 176.217 176.870 0.228 0.000 0.988 253 L CA -0.223 54.704 54.840 0.146 0.000 0.833 253 L CB 1.692 43.857 42.059 0.176 0.000 1.236 253 L HN 0.654 nan 8.230 nan 0.000 0.410 254 V N 7.637 127.659 119.914 0.180 0.000 2.348 254 V HA 0.431 4.551 4.120 0.000 0.000 0.270 254 V C -1.935 174.337 176.094 0.297 0.000 1.037 254 V CA -1.384 61.063 62.300 0.244 0.000 0.872 254 V CB 1.037 32.952 31.823 0.153 0.000 1.002 254 V HN 0.663 nan 8.190 nan 0.000 0.464 255 P HA 0.080 nan 4.420 nan 0.000 0.271 255 P C -0.341 177.163 177.300 0.341 0.000 1.216 255 P CA -0.313 62.992 63.100 0.341 0.000 0.771 255 P CB 0.752 32.692 31.700 0.399 0.000 0.864 256 N N 2.924 121.762 118.700 0.230 0.000 3.178 256 N HA 0.167 4.907 4.740 0.000 0.000 0.300 256 N C -0.299 175.403 175.510 0.321 0.000 1.242 256 N CA -0.203 53.005 53.050 0.263 0.000 1.192 256 N CB -0.882 37.743 38.487 0.230 0.000 1.463 256 N HN 0.203 nan 8.380 nan 0.000 0.539 257 V N -0.931 119.170 119.914 0.312 0.000 3.158 257 V HA 0.722 4.842 4.120 0.000 0.000 0.311 257 V C -0.762 175.431 176.094 0.165 0.000 1.181 257 V CA -0.967 61.456 62.300 0.205 0.000 1.054 257 V CB 1.996 33.889 31.823 0.117 0.000 1.085 257 V HN 0.262 nan 8.190 nan 0.000 0.446 258 Q N 0.657 120.481 119.800 0.039 0.000 2.364 258 Q HA 0.343 4.683 4.340 0.000 0.000 0.257 258 Q C -1.134 174.840 176.000 -0.043 0.000 0.956 258 Q CA -0.651 55.159 55.803 0.012 0.000 0.924 258 Q CB 2.132 30.908 28.738 0.062 0.000 1.413 258 Q HN 0.964 nan 8.270 nan 0.000 0.418 259 K N 1.769 122.115 120.400 -0.090 0.000 2.511 259 K HA 0.187 4.507 4.320 0.000 0.000 0.280 259 K C 0.670 177.263 176.600 -0.011 0.000 1.008 259 K CA 1.831 58.079 56.287 -0.065 0.000 1.050 259 K CB -0.106 32.353 32.500 -0.068 0.000 0.889 259 K HN 0.891 nan 8.250 nan 0.000 0.484 260 G N 2.602 111.390 108.800 -0.020 0.000 2.175 260 G HA2 -0.221 3.739 3.960 0.000 0.000 0.244 260 G HA3 -0.221 3.739 3.960 0.000 0.000 0.244 260 G C -0.549 174.343 174.900 -0.014 0.000 0.982 260 G CA 0.398 45.492 45.100 -0.010 0.000 0.641 260 G HN 0.680 nan 8.290 nan 0.000 0.527 261 L N -3.256 117.954 121.223 -0.021 0.000 2.491 261 L HA 0.965 5.305 4.340 0.000 0.000 0.254 261 L C -0.712 176.136 176.870 -0.037 0.000 1.048 261 L CA -1.449 53.371 54.840 -0.033 0.000 0.855 261 L CB 1.670 43.706 42.059 -0.039 0.000 1.466 261 L HN 0.204 nan 8.230 nan 0.000 0.409 262 Q N 0.812 120.577 119.800 -0.058 0.000 2.285 262 Q HA 0.709 5.049 4.340 0.000 0.000 0.269 262 Q C -2.074 173.841 176.000 -0.142 0.000 1.030 262 Q CA -0.633 55.131 55.803 -0.065 0.000 0.788 262 Q CB 2.210 30.919 28.738 -0.049 0.000 1.266 262 Q HN 0.736 nan 8.270 nan 0.000 0.438 263 L N 2.661 123.740 121.223 -0.240 0.000 2.325 263 L HA 0.400 4.740 4.340 0.000 0.000 0.278 263 L C -0.281 176.234 176.870 -0.591 0.000 1.023 263 L CA -0.289 54.262 54.840 -0.482 0.000 0.811 263 L CB 1.518 43.124 42.059 -0.755 0.000 1.249 263 L HN 0.573 nan 8.230 nan 0.000 0.431 264 D N 1.144 121.275 120.400 -0.447 0.000 2.428 264 D HA 0.082 4.722 4.640 0.000 0.000 0.221 264 D C 0.320 176.429 176.300 -0.320 0.000 1.123 264 D CA -0.203 53.630 54.000 -0.278 0.000 0.869 264 D CB 0.599 41.290 40.800 -0.181 0.000 1.032 264 D HN 0.386 nan 8.370 nan 0.000 0.506 265 Y N 2.532 122.834 120.300 0.005 0.000 2.497 265 Y HA -0.083 4.467 4.550 0.000 0.000 0.292 265 Y C 2.326 178.263 175.900 0.062 0.000 1.137 265 Y CA 0.367 58.490 58.100 0.037 0.000 1.285 265 Y CB -0.056 38.431 38.460 0.045 0.000 0.991 265 Y HN 0.320 nan 8.280 nan 0.000 0.556 266 R N 0.704 121.281 120.500 0.129 0.000 2.062 266 R HA -0.098 4.242 4.340 0.000 0.000 0.229 266 R C 2.034 178.374 176.300 0.066 0.000 1.128 266 R CA 2.274 58.435 56.100 0.102 0.000 0.960 266 R CB -0.845 29.494 30.300 0.064 0.000 0.855 266 R HN 0.353 nan 8.270 nan 0.000 0.432 267 T N -5.135 109.418 114.554 -0.001 0.000 2.990 267 T HA 0.305 4.655 4.350 0.000 0.000 0.249 267 T C 1.354 176.026 174.700 -0.047 0.000 1.039 267 T CA 0.395 62.481 62.100 -0.023 0.000 1.036 267 T CB 0.573 69.379 68.868 -0.103 0.000 0.994 267 T HN 0.373 nan 8.240 nan 0.000 0.489 268 G N 1.371 110.105 108.800 -0.111 0.000 2.175 268 G HA2 -0.214 3.746 3.960 0.000 0.000 0.244 268 G HA3 -0.214 3.746 3.960 0.000 0.000 0.244 268 G C -0.216 174.510 174.900 -0.289 0.000 0.982 268 G CA -0.041 45.000 45.100 -0.097 0.000 0.641 268 G HN 0.655 nan 8.290 nan 0.000 0.527 269 E N 0.135 120.032 120.200 -0.506 0.000 2.414 269 E HA 0.391 4.741 4.350 0.000 0.000 0.263 269 E C 0.187 176.609 176.600 -0.297 0.000 1.000 269 E CA -0.002 56.078 56.400 -0.532 0.000 0.914 269 E CB 1.500 30.929 29.700 -0.453 0.000 0.948 269 E HN 0.155 nan 8.360 nan 0.000 0.444 270 V N 3.219 123.006 119.914 -0.213 0.000 2.483 270 V HA 0.272 4.392 4.120 0.000 0.000 0.295 270 V C 0.003 176.027 176.094 -0.116 0.000 1.035 270 V CA -0.537 61.667 62.300 -0.161 0.000 0.896 270 V CB 1.995 33.736 31.823 -0.135 0.000 0.986 270 V HN 0.670 nan 8.190 nan 0.000 0.447 271 T N 3.711 118.203 114.554 -0.103 0.000 2.812 271 T HA 0.469 4.819 4.350 0.000 0.000 0.282 271 T C -0.352 174.315 174.700 -0.055 0.000 0.990 271 T CA -0.374 61.683 62.100 -0.072 0.000 0.960 271 T CB 1.647 70.473 68.868 -0.069 0.000 0.948 271 T HN 0.338 nan 8.240 nan 0.000 0.438 272 V N 3.992 123.882 119.914 -0.040 0.000 2.488 272 V HA 0.269 4.389 4.120 0.000 0.000 0.277 272 V C 1.499 177.578 176.094 -0.025 0.000 1.046 272 V CA -0.138 62.146 62.300 -0.028 0.000 0.986 272 V CB 1.018 32.831 31.823 -0.018 0.000 0.989 272 V HN 1.141 nan 8.190 nan 0.000 0.475 273 T N 0.993 115.533 114.554 -0.023 0.000 3.174 273 T HA 0.337 4.687 4.350 0.000 0.000 0.269 273 T C 0.303 174.993 174.700 -0.017 0.000 1.017 273 T CA -0.220 61.867 62.100 -0.022 0.000 0.899 273 T CB 0.042 68.895 68.868 -0.025 0.000 1.077 273 T HN 0.623 nan 8.240 nan 0.000 0.552 274 Q N 0.000 119.792 119.800 -0.013 0.000 2.315 274 Q HA 0.000 4.340 4.340 0.000 0.000 0.214 274 Q CA 0.000 55.797 55.803 -0.009 0.000 1.022 274 Q CB 0.000 28.735 28.738 -0.005 0.000 1.108 274 Q HN 0.000 nan 8.270 nan 0.000 0.481