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 3b2m_1_B DATA FIRST_RESID 27 DATA SEQUENCE VNGAKLTVTK NLDLVNSNAL IPNTDFTFKI EPDTTVNEDG NKFKGVALNT DATA SEQUENCE PMTKVTYTNS DKGGSNTKTA EFDFSEVTFE KPGVYYYKVT EEKIDKVPGV DATA SEQUENCE SYDTTSYTVQ VHVLWNEEQQ KPVATYIVGY KEGSKVPIQF KNSLDSTTLT DATA SEQUENCE VKKKVSGTGG DRSKDFNFGL TLKANQYYKA SEKVMIEKTT KGGQAPVQTE DATA SEQUENCE ASIDQLYHFT LKDGESIKVT NLPVGVDYVV TEDDYKSEKY TTNVEVSPQD DATA SEQUENCE GAVKNIAGNS TEQETSTDKD MTITFTNKKV F 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 27 V HA 0.000 nan 4.120 nan 0.000 0.244 27 V C 0.000 176.147 176.094 0.088 0.000 1.182 27 V CA 0.000 62.350 62.300 0.084 0.000 1.235 27 V CB 0.000 31.836 31.823 0.022 0.000 1.184 28 N N 0.113 118.871 118.700 0.097 0.000 2.825 28 N HA 0.782 5.522 4.740 -0.000 0.000 0.253 28 N C 0.052 175.535 175.510 -0.045 0.000 1.426 28 N CA 0.230 53.306 53.050 0.043 0.000 0.851 28 N CB 3.242 41.803 38.487 0.122 0.000 1.470 28 N HN 0.484 nan 8.380 nan 0.000 0.517 29 G N -0.455 108.319 108.800 -0.043 0.000 3.418 29 G HA2 0.559 4.518 3.960 -0.000 0.000 0.179 29 G HA3 0.559 4.518 3.960 -0.000 0.000 0.179 29 G C -0.720 174.154 174.900 -0.043 0.000 1.212 29 G CA 0.484 45.548 45.100 -0.060 0.000 0.935 29 G HN 0.560 nan 8.290 nan 0.000 0.716 30 A N -0.674 122.150 122.820 0.006 0.000 2.545 30 A HA 0.555 4.875 4.320 -0.000 0.000 0.263 30 A C 0.558 178.243 177.584 0.167 0.000 1.202 30 A CA 0.089 52.164 52.037 0.065 0.000 0.959 30 A CB 0.175 19.236 19.000 0.100 0.000 1.124 30 A HN 0.250 nan 8.150 nan 0.000 0.543 31 K N -0.298 120.175 120.400 0.121 0.000 2.208 31 K HA 0.632 4.952 4.320 -0.000 0.000 0.247 31 K C -1.744 174.944 176.600 0.146 0.000 0.953 31 K CA -0.819 55.571 56.287 0.172 0.000 0.837 31 K CB 2.302 34.861 32.500 0.098 0.000 1.131 31 K HN 0.135 nan 8.250 nan 0.000 0.431 32 L N 1.582 122.935 121.223 0.217 0.000 2.342 32 L HA 0.294 4.634 4.340 -0.000 0.000 0.276 32 L C -0.820 176.091 176.870 0.069 0.000 0.997 32 L CA 0.025 54.967 54.840 0.171 0.000 0.838 32 L CB 1.743 44.007 42.059 0.342 0.000 1.224 32 L HN 0.507 nan 8.230 nan 0.000 0.416 33 T N 4.248 118.794 114.554 -0.015 0.000 2.851 33 T HA 0.484 4.834 4.350 -0.000 0.000 0.298 33 T C -0.242 174.368 174.700 -0.150 0.000 0.977 33 T CA -0.098 61.947 62.100 -0.091 0.000 1.126 33 T CB 0.775 69.594 68.868 -0.082 0.000 0.916 33 T HN 0.365 nan 8.240 nan 0.000 0.529 34 V N 3.882 123.649 119.914 -0.245 0.000 2.513 34 V HA 0.468 4.588 4.120 -0.000 0.000 0.299 34 V C 0.329 176.234 176.094 -0.315 0.000 1.035 34 V CA -0.764 61.330 62.300 -0.343 0.000 0.889 34 V CB 2.081 33.568 31.823 -0.559 0.000 0.988 34 V HN 0.908 nan 8.190 nan 0.000 0.440 35 T N 4.308 118.705 114.554 -0.261 0.000 2.786 35 T HA 0.434 4.784 4.350 -0.000 0.000 0.283 35 T C -0.391 174.264 174.700 -0.074 0.000 0.992 35 T CA -0.569 61.441 62.100 -0.150 0.000 0.954 35 T CB 1.250 70.049 68.868 -0.114 0.000 0.934 35 T HN 0.592 nan 8.240 nan 0.000 0.440 36 K N 3.615 124.027 120.400 0.019 0.000 2.213 36 K HA 0.368 4.688 4.320 -0.000 0.000 0.270 36 K C -0.526 176.136 176.600 0.103 0.000 1.002 36 K CA -0.489 55.877 56.287 0.132 0.000 0.868 36 K CB 0.489 33.163 32.500 0.289 0.000 1.093 36 K HN 0.358 nan 8.250 nan 0.000 0.454 37 N N 4.276 123.005 118.700 0.048 0.000 2.392 37 N HA 0.251 4.991 4.740 -0.000 0.000 0.283 37 N C -1.454 174.015 175.510 -0.067 0.000 1.003 37 N CA -0.612 52.450 53.050 0.020 0.000 0.892 37 N CB 1.376 39.866 38.487 0.004 0.000 1.193 37 N HN 0.382 nan 8.380 nan 0.000 0.487 38 L N 2.647 123.818 121.223 -0.087 0.000 2.262 38 L HA 0.288 4.628 4.340 -0.000 0.000 0.288 38 L C -0.392 176.402 176.870 -0.127 0.000 1.035 38 L CA -0.458 54.247 54.840 -0.225 0.000 0.820 38 L CB 0.488 42.287 42.059 -0.434 0.000 1.204 38 L HN 0.372 nan 8.230 nan 0.000 0.424 39 D N 4.278 124.610 120.400 -0.114 0.000 2.347 39 D HA 0.305 4.945 4.640 -0.000 0.000 0.235 39 D C -0.894 175.367 176.300 -0.064 0.000 1.149 39 D CA -0.230 53.729 54.000 -0.068 0.000 0.850 39 D CB 0.648 41.418 40.800 -0.051 0.000 1.061 39 D HN 0.267 nan 8.370 nan 0.000 0.487 40 L N 4.922 126.116 121.223 -0.048 0.000 2.290 40 L HA 0.179 4.519 4.340 -0.000 0.000 0.284 40 L C 1.378 178.229 176.870 -0.031 0.000 1.078 40 L CA -0.215 54.601 54.840 -0.040 0.000 0.815 40 L CB 1.520 43.561 42.059 -0.030 0.000 1.162 40 L HN 0.362 nan 8.230 nan 0.000 0.435 41 V N 1.712 121.608 119.914 -0.030 0.000 2.283 41 V HA -0.078 4.042 4.120 -0.000 0.000 0.243 41 V C 1.036 177.115 176.094 -0.026 0.000 1.039 41 V CA 1.046 63.331 62.300 -0.025 0.000 1.016 41 V CB -0.442 31.367 31.823 -0.024 0.000 0.650 41 V HN 0.874 nan 8.190 nan 0.000 0.449 42 N N 0.717 119.399 118.700 -0.029 0.000 2.414 42 N HA 0.047 4.787 4.740 -0.000 0.000 0.256 42 N C 1.207 176.701 175.510 -0.027 0.000 1.029 42 N CA 0.731 53.762 53.050 -0.032 0.000 0.948 42 N CB 1.657 40.119 38.487 -0.041 0.000 1.102 42 N HN 0.323 nan 8.380 nan 0.000 0.496 43 S N 3.011 118.697 115.700 -0.023 0.000 2.447 43 S HA -0.041 4.429 4.470 -0.000 0.000 0.233 43 S C 0.868 175.459 174.600 -0.015 0.000 1.006 43 S CA 0.559 58.749 58.200 -0.017 0.000 0.957 43 S CB -0.047 63.145 63.200 -0.014 0.000 0.773 43 S HN 0.552 nan 8.310 nan 0.000 0.507 44 N N 2.327 121.014 118.700 -0.022 0.000 2.383 44 N HA 0.321 5.061 4.740 -0.000 0.000 0.192 44 N C 0.409 175.904 175.510 -0.025 0.000 1.141 44 N CA 0.551 53.587 53.050 -0.023 0.000 0.851 44 N CB -0.035 38.432 38.487 -0.034 0.000 0.976 44 N HN 0.611 nan 8.380 nan 0.000 0.465 45 A N 0.751 123.558 122.820 -0.022 0.000 2.531 45 A HA 0.165 4.485 4.320 -0.000 0.000 0.236 45 A C 0.347 177.937 177.584 0.011 0.000 1.062 45 A CA -0.178 51.847 52.037 -0.021 0.000 0.760 45 A CB 0.113 19.103 19.000 -0.016 0.000 0.995 45 A HN 0.184 nan 8.150 nan 0.000 0.501 46 L N 2.109 123.341 121.223 0.015 0.000 2.439 46 L HA 0.181 4.521 4.340 -0.000 0.000 0.269 46 L C 0.241 177.256 176.870 0.242 0.000 1.179 46 L CA 0.308 55.217 54.840 0.115 0.000 0.828 46 L CB 0.474 42.584 42.059 0.085 0.000 1.106 46 L HN 0.464 nan 8.230 nan 0.000 0.467 47 I N 4.261 124.972 120.570 0.235 0.000 2.312 47 I HA 0.310 4.480 4.170 -0.000 0.000 0.290 47 I C -2.145 174.038 176.117 0.110 0.000 1.008 47 I CA -2.507 58.887 61.300 0.157 0.000 1.226 47 I CB 0.988 39.059 38.000 0.118 0.000 1.371 47 I HN 0.346 nan 8.210 nan 0.000 0.468 48 P HA 0.094 nan 4.420 nan 0.000 0.275 48 P C -0.611 176.627 177.300 -0.102 0.000 1.228 48 P CA -0.480 62.400 63.100 -0.367 0.000 0.786 48 P CB 0.603 32.082 31.700 -0.368 0.000 0.927 49 N N 1.249 119.885 118.700 -0.106 0.000 2.416 49 N HA 0.152 4.892 4.740 -0.000 0.000 0.271 49 N C 0.407 175.959 175.510 0.069 0.000 1.245 49 N CA 0.866 53.916 53.050 0.001 0.000 0.940 49 N CB -0.183 38.276 38.487 -0.045 0.000 1.175 49 N HN 0.451 nan 8.380 nan 0.000 0.483 50 T N 0.710 115.305 114.554 0.068 0.000 2.733 50 T HA 0.213 4.563 4.350 -0.000 0.000 0.312 50 T C -2.050 172.641 174.700 -0.014 0.000 1.590 50 T CA -0.729 61.379 62.100 0.012 0.000 1.005 50 T CB 1.302 70.121 68.868 -0.081 0.000 1.528 50 T HN 0.199 nan 8.240 nan 0.000 0.496 51 D N 0.688 121.003 120.400 -0.140 0.000 2.340 51 D HA 0.606 5.246 4.640 -0.000 0.000 0.240 51 D C -1.093 174.984 176.300 -0.372 0.000 1.001 51 D CA -0.100 53.830 54.000 -0.118 0.000 0.888 51 D CB 1.230 41.981 40.800 -0.082 0.000 1.310 51 D HN 0.335 nan 8.370 nan 0.000 0.474 52 F N 0.335 120.274 119.950 -0.017 0.000 2.467 52 F HA 0.346 4.873 4.527 -0.000 0.000 0.336 52 F C 0.660 176.073 175.800 -0.644 0.000 1.123 52 F CA -0.458 57.406 58.000 -0.227 0.000 0.964 52 F CB 1.909 40.836 39.000 -0.121 0.000 1.136 52 F HN -0.101 nan 8.300 nan 0.000 0.447 53 T N 3.975 118.200 114.554 -0.548 0.000 2.823 53 T HA 0.657 5.007 4.350 -0.000 0.000 0.279 53 T C -0.951 173.286 174.700 -0.770 0.000 0.998 53 T CA -0.524 61.240 62.100 -0.560 0.000 0.994 53 T CB 0.746 69.486 68.868 -0.213 0.000 0.960 53 T HN 0.183 nan 8.240 nan 0.000 0.448 54 F N 1.238 121.234 119.950 0.078 0.000 2.532 54 F HA 0.644 5.171 4.527 -0.000 0.000 0.321 54 F C 0.263 176.251 175.800 0.313 0.000 1.089 54 F CA -1.211 56.862 58.000 0.122 0.000 0.926 54 F CB 1.829 40.907 39.000 0.129 0.000 1.168 54 F HN 0.281 nan 8.300 nan 0.000 0.459 55 K N 2.880 123.545 120.400 0.442 0.000 2.270 55 K HA 0.721 5.040 4.320 -0.000 0.000 0.255 55 K C -1.657 175.051 176.600 0.180 0.000 0.936 55 K CA -0.679 55.784 56.287 0.292 0.000 0.809 55 K CB 2.104 34.701 32.500 0.163 0.000 1.131 55 K HN 0.836 nan 8.250 nan 0.000 0.427 56 I N 3.680 124.169 120.570 -0.135 0.000 2.433 56 I HA 0.299 4.469 4.170 -0.000 0.000 0.292 56 I C -1.356 174.738 176.117 -0.039 0.000 1.001 56 I CA -0.230 60.896 61.300 -0.290 0.000 1.119 56 I CB 1.248 38.645 38.000 -1.005 0.000 1.289 56 I HN 0.801 nan 8.210 nan 0.000 0.438 57 E N 7.107 127.398 120.200 0.152 0.000 2.366 57 E HA 0.549 4.899 4.350 -0.000 0.000 0.278 57 E C -2.881 173.886 176.600 0.279 0.000 0.923 57 E CA -2.393 54.128 56.400 0.201 0.000 0.761 57 E CB 1.619 31.392 29.700 0.121 0.000 1.231 57 E HN 0.164 nan 8.360 nan 0.000 0.443 58 P HA -0.040 nan 4.420 nan 0.000 0.264 58 P C -0.794 176.529 177.300 0.039 0.000 1.183 58 P CA 0.210 63.287 63.100 -0.038 0.000 0.763 58 P CB 0.371 32.051 31.700 -0.034 0.000 0.807 59 D N 1.815 122.237 120.400 0.038 0.000 2.325 59 D HA 0.048 4.688 4.640 -0.000 0.000 0.251 59 D C 0.933 177.250 176.300 0.028 0.000 1.196 59 D CA 0.088 54.136 54.000 0.080 0.000 0.866 59 D CB 0.384 41.273 40.800 0.148 0.000 1.101 59 D HN 0.283 nan 8.370 nan 0.000 0.476 60 T N -0.841 113.727 114.554 0.023 0.000 3.081 60 T HA -0.065 4.285 4.350 -0.000 0.000 0.250 60 T C 1.629 176.316 174.700 -0.022 0.000 1.100 60 T CA 0.723 62.824 62.100 0.002 0.000 1.038 60 T CB -0.279 68.596 68.868 0.012 0.000 0.962 60 T HN 0.395 nan 8.240 nan 0.000 0.516 61 T N -0.104 114.434 114.554 -0.027 0.000 3.055 61 T HA 0.125 4.475 4.350 -0.000 0.000 0.265 61 T C 0.901 175.536 174.700 -0.110 0.000 1.111 61 T CA 0.029 62.099 62.100 -0.051 0.000 1.118 61 T CB -0.762 68.086 68.868 -0.032 0.000 0.909 61 T HN 0.300 nan 8.240 nan 0.000 0.501 62 V N 2.797 122.615 119.914 -0.160 0.000 2.673 62 V HA 0.213 4.333 4.120 -0.000 0.000 0.303 62 V C -0.543 175.405 176.094 -0.243 0.000 1.046 62 V CA -0.491 61.630 62.300 -0.300 0.000 1.126 62 V CB -0.124 31.405 31.823 -0.490 0.000 0.934 62 V HN 0.455 nan 8.190 nan 0.000 0.487 63 N N 5.457 123.998 118.700 -0.265 0.000 2.469 63 N HA 0.249 4.989 4.740 -0.000 0.000 0.239 63 N C -0.624 174.738 175.510 -0.246 0.000 1.053 63 N CA -0.098 52.828 53.050 -0.206 0.000 0.937 63 N CB 0.608 38.995 38.487 -0.167 0.000 1.163 63 N HN 0.692 nan 8.380 nan 0.000 0.509 64 E N 1.317 121.382 120.200 -0.224 0.000 2.220 64 E HA -0.028 4.322 4.350 -0.000 0.000 0.272 64 E C -0.126 176.322 176.600 -0.253 0.000 1.099 64 E CA 0.030 56.257 56.400 -0.287 0.000 0.907 64 E CB 0.484 30.050 29.700 -0.223 0.000 1.022 64 E HN 0.589 nan 8.360 nan 0.000 0.428 65 D N 2.704 122.925 120.400 -0.299 0.000 2.398 65 D HA 0.101 4.740 4.640 -0.000 0.000 0.210 65 D C 1.209 177.389 176.300 -0.199 0.000 1.094 65 D CA 0.316 54.190 54.000 -0.209 0.000 0.839 65 D CB 0.738 41.431 40.800 -0.177 0.000 0.963 65 D HN 0.635 nan 8.370 nan 0.000 0.506 66 G N 0.668 109.291 108.800 -0.295 0.000 2.339 66 G HA2 -0.292 3.668 3.960 -0.000 0.000 0.209 66 G HA3 -0.292 3.668 3.960 -0.000 0.000 0.209 66 G C 1.158 175.881 174.900 -0.294 0.000 1.015 66 G CA 0.133 45.106 45.100 -0.211 0.000 0.635 66 G HN 0.289 nan 8.290 nan 0.000 0.499 67 N N 0.646 119.143 118.700 -0.340 0.000 2.454 67 N HA 0.131 4.871 4.740 -0.000 0.000 0.177 67 N C 0.520 175.767 175.510 -0.438 0.000 1.049 67 N CA 0.580 53.475 53.050 -0.258 0.000 0.887 67 N CB 0.259 38.684 38.487 -0.104 0.000 1.095 67 N HN 0.467 nan 8.380 nan 0.000 0.446 68 K N 0.694 120.747 120.400 -0.580 0.000 2.183 68 K HA 0.370 4.689 4.320 -0.000 0.000 0.274 68 K C -1.038 175.059 176.600 -0.839 0.000 1.009 68 K CA -0.216 55.791 56.287 -0.467 0.000 0.888 68 K CB 1.170 33.437 32.500 -0.389 0.000 1.078 68 K HN -0.146 nan 8.250 nan 0.000 0.459 69 F N 1.199 121.021 119.950 -0.212 0.000 2.565 69 F HA 0.307 4.834 4.527 -0.000 0.000 0.313 69 F C 0.186 175.918 175.800 -0.113 0.000 1.091 69 F CA -1.210 56.618 58.000 -0.286 0.000 0.915 69 F CB 1.407 40.002 39.000 -0.676 0.000 1.208 69 F HN 0.167 nan 8.300 nan 0.000 0.453 70 K N 1.554 122.032 120.400 0.130 0.000 2.484 70 K HA 0.270 4.590 4.320 -0.000 0.000 0.280 70 K C 0.579 177.269 176.600 0.150 0.000 1.013 70 K CA -0.077 56.266 56.287 0.094 0.000 1.029 70 K CB 0.198 32.734 32.500 0.060 0.000 0.902 70 K HN 0.859 nan 8.250 nan 0.000 0.481 71 G N 1.569 110.311 108.800 -0.096 0.000 2.630 71 G HA2 0.107 4.067 3.960 -0.000 0.000 0.236 71 G HA3 0.107 4.067 3.960 -0.000 0.000 0.236 71 G C -0.193 174.685 174.900 -0.038 0.000 1.248 71 G CA -0.704 44.162 45.100 -0.389 0.000 0.844 71 G HN 0.359 nan 8.290 nan 0.000 0.588 72 V N 1.746 121.774 119.914 0.191 0.000 2.406 72 V HA 0.494 4.614 4.120 -0.000 0.000 0.272 72 V C 1.050 177.255 176.094 0.184 0.000 1.043 72 V CA -0.558 61.797 62.300 0.093 0.000 0.915 72 V CB 0.598 32.309 31.823 -0.186 0.000 0.988 72 V HN 1.065 nan 8.190 nan 0.000 0.466 73 A N 5.648 128.533 122.820 0.108 0.000 2.561 73 A HA 0.399 4.719 4.320 -0.000 0.000 0.234 73 A C -0.256 177.332 177.584 0.007 0.000 1.055 73 A CA -0.031 52.068 52.037 0.103 0.000 0.756 73 A CB -0.118 18.910 19.000 0.048 0.000 0.986 73 A HN 0.680 nan 8.150 nan 0.000 0.505 74 L N 2.084 123.278 121.223 -0.047 0.000 2.399 74 L HA 0.208 4.548 4.340 -0.000 0.000 0.266 74 L C 1.744 178.563 176.870 -0.086 0.000 1.114 74 L CA 0.147 54.901 54.840 -0.144 0.000 0.804 74 L CB 0.396 42.287 42.059 -0.280 0.000 1.146 74 L HN 0.838 nan 8.230 nan 0.000 0.451 75 N N 0.064 118.714 118.700 -0.083 0.000 2.142 75 N HA -0.086 4.654 4.740 -0.000 0.000 0.186 75 N C -0.076 175.416 175.510 -0.031 0.000 1.023 75 N CA 1.578 54.599 53.050 -0.049 0.000 0.852 75 N CB 0.220 38.679 38.487 -0.046 0.000 0.998 75 N HN 0.754 nan 8.380 nan 0.000 0.424 76 T N -0.264 114.272 114.554 -0.030 0.000 3.154 76 T HA 0.325 4.675 4.350 -0.000 0.000 0.381 76 T C -2.246 172.470 174.700 0.028 0.000 1.368 76 T CA -1.600 60.504 62.100 0.006 0.000 1.155 76 T CB 1.802 70.681 68.868 0.019 0.000 1.120 76 T HN 0.010 nan 8.240 nan 0.000 0.570 77 P HA 0.244 nan 4.420 nan 0.000 0.253 77 P C -0.100 177.285 177.300 0.141 0.000 1.260 77 P CA -0.073 63.021 63.100 -0.009 0.000 0.800 77 P CB 0.232 31.917 31.700 -0.025 0.000 1.162 78 M N -0.946 118.783 119.600 0.214 0.000 2.395 78 M HA 0.411 4.891 4.480 -0.000 0.000 0.307 78 M C -0.184 176.273 176.300 0.262 0.000 1.091 78 M CA -0.304 55.169 55.300 0.288 0.000 0.919 78 M CB 2.941 35.627 32.600 0.143 0.000 1.662 78 M HN -0.301 nan 8.290 nan 0.000 0.440 79 T N 1.987 116.694 114.554 0.254 0.000 2.864 79 T HA 0.784 5.134 4.350 -0.000 0.000 0.289 79 T C -1.754 173.026 174.700 0.132 0.000 1.082 79 T CA -0.644 61.506 62.100 0.082 0.000 1.009 79 T CB 1.966 70.725 68.868 -0.182 0.000 1.234 79 T HN 0.823 nan 8.240 nan 0.000 0.526 80 K N 0.227 120.693 120.400 0.110 0.000 2.556 80 K HA 0.715 5.034 4.320 -0.000 0.000 0.274 80 K C -1.361 175.334 176.600 0.158 0.000 0.966 80 K CA -0.947 55.401 56.287 0.102 0.000 0.865 80 K CB 1.622 34.120 32.500 -0.004 0.000 1.444 80 K HN 0.508 nan 8.250 nan 0.000 0.433 81 V N -1.587 118.459 119.914 0.220 0.000 2.881 81 V HA 0.725 4.845 4.120 -0.000 0.000 0.316 81 V C -0.855 175.280 176.094 0.069 0.000 1.070 81 V CA -0.421 61.958 62.300 0.131 0.000 0.976 81 V CB 1.679 33.603 31.823 0.170 0.000 1.038 81 V HN 0.862 nan 8.190 nan 0.000 0.446 82 T N 3.052 117.572 114.554 -0.057 0.000 2.841 82 T HA 0.642 4.992 4.350 -0.000 0.000 0.285 82 T C -1.207 173.398 174.700 -0.159 0.000 0.991 82 T CA -0.034 62.044 62.100 -0.035 0.000 0.966 82 T CB 0.975 69.826 68.868 -0.029 0.000 0.962 82 T HN 0.634 nan 8.240 nan 0.000 0.438 83 Y N 1.801 122.158 120.300 0.094 0.000 2.361 83 Y HA 0.609 5.159 4.550 -0.000 0.000 0.332 83 Y C 1.194 177.116 175.900 0.038 0.000 1.101 83 Y CA -0.649 57.502 58.100 0.084 0.000 1.137 83 Y CB 1.769 40.308 38.460 0.132 0.000 1.207 83 Y HN 0.724 nan 8.280 nan 0.000 0.463 84 T N -2.380 112.285 114.554 0.186 0.000 2.916 84 T HA 0.322 4.672 4.350 -0.000 0.000 0.292 84 T C 0.413 175.179 174.700 0.109 0.000 1.064 84 T CA -0.887 61.275 62.100 0.104 0.000 1.011 84 T CB 1.225 70.127 68.868 0.057 0.000 1.152 84 T HN 0.692 nan 8.240 nan 0.000 0.510 85 N N 0.572 119.317 118.700 0.075 0.000 2.137 85 N HA -0.153 4.587 4.740 -0.000 0.000 0.190 85 N C 1.856 177.421 175.510 0.092 0.000 1.017 85 N CA 1.412 54.517 53.050 0.093 0.000 0.859 85 N CB -0.138 38.403 38.487 0.090 0.000 1.002 85 N HN 0.766 nan 8.380 nan 0.000 0.428 86 S N -0.095 115.649 115.700 0.074 0.000 2.561 86 S HA 0.002 4.472 4.470 -0.000 0.000 0.225 86 S C 0.966 175.608 174.600 0.070 0.000 0.977 86 S CA 0.544 58.782 58.200 0.062 0.000 0.926 86 S CB 0.170 63.397 63.200 0.045 0.000 0.769 86 S HN 0.150 nan 8.310 nan 0.000 0.533 87 D N 1.818 122.277 120.400 0.098 0.000 2.348 87 D HA 0.011 4.651 4.640 -0.000 0.000 0.216 87 D C 0.734 177.101 176.300 0.112 0.000 0.970 87 D CA 0.508 54.580 54.000 0.120 0.000 0.889 87 D CB -0.149 40.777 40.800 0.209 0.000 0.912 87 D HN 0.594 nan 8.370 nan 0.000 0.524 88 K N 0.211 120.669 120.400 0.096 0.000 2.472 88 K HA 0.113 4.433 4.320 -0.000 0.000 0.280 88 K C 0.990 177.623 176.600 0.055 0.000 1.028 88 K CA 0.961 57.293 56.287 0.074 0.000 1.045 88 K CB 0.256 32.798 32.500 0.069 0.000 0.902 88 K HN 0.146 nan 8.250 nan 0.000 0.478 89 G N 2.418 111.245 108.800 0.046 0.000 2.175 89 G HA2 -0.228 3.732 3.960 -0.000 0.000 0.244 89 G HA3 -0.228 3.732 3.960 -0.000 0.000 0.244 89 G C 0.403 175.324 174.900 0.035 0.000 0.982 89 G CA 0.001 45.121 45.100 0.033 0.000 0.641 89 G HN 0.963 nan 8.290 nan 0.000 0.527 90 G N -0.392 108.438 108.800 0.049 0.000 2.630 90 G HA2 0.537 4.497 3.960 -0.000 0.000 0.223 90 G HA3 0.537 4.497 3.960 -0.000 0.000 0.223 90 G C 1.369 176.300 174.900 0.051 0.000 1.434 90 G CA 0.999 46.127 45.100 0.048 0.000 1.057 90 G HN 1.108 nan 8.290 nan 0.000 0.570 91 S N -0.839 114.895 115.700 0.056 0.000 2.395 91 S HA -0.080 4.389 4.470 -0.000 0.000 0.225 91 S C 1.511 176.160 174.600 0.081 0.000 1.027 91 S CA 1.526 59.757 58.200 0.053 0.000 0.965 91 S CB -0.406 62.818 63.200 0.039 0.000 0.812 91 S HN 0.601 nan 8.310 nan 0.000 0.482 92 N N 0.181 118.967 118.700 0.144 0.000 2.936 92 N HA -0.116 4.624 4.740 -0.000 0.000 0.236 92 N C -0.714 174.956 175.510 0.268 0.000 0.930 92 N CA 1.633 54.825 53.050 0.236 0.000 0.966 92 N CB -2.154 36.392 38.487 0.098 0.000 1.090 92 N HN 0.512 nan 8.380 nan 0.000 0.592 93 T N 1.457 116.102 114.554 0.151 0.000 2.767 93 T HA 0.534 4.884 4.350 -0.000 0.000 0.288 93 T C 0.398 175.129 174.700 0.052 0.000 0.963 93 T CA -0.260 61.901 62.100 0.103 0.000 1.019 93 T CB 2.255 71.148 68.868 0.042 0.000 0.923 93 T HN 0.033 nan 8.240 nan 0.000 0.468 94 K N 1.556 121.976 120.400 0.034 0.000 2.435 94 K HA 0.693 5.013 4.320 -0.000 0.000 0.251 94 K C -0.361 176.220 176.600 -0.031 0.000 0.954 94 K CA -0.926 55.329 56.287 -0.053 0.000 0.820 94 K CB 2.087 34.461 32.500 -0.210 0.000 1.292 94 K HN 0.732 nan 8.250 nan 0.000 0.436 95 T N -1.548 112.974 114.554 -0.053 0.000 2.908 95 T HA 0.869 5.219 4.350 -0.000 0.000 0.290 95 T C -0.726 173.930 174.700 -0.075 0.000 1.034 95 T CA -0.817 61.237 62.100 -0.076 0.000 1.010 95 T CB 1.908 70.729 68.868 -0.078 0.000 1.068 95 T HN 0.608 nan 8.240 nan 0.000 0.481 96 A N 1.438 124.181 122.820 -0.128 0.000 2.530 96 A HA 0.882 5.202 4.320 -0.000 0.000 0.288 96 A C -1.103 176.347 177.584 -0.224 0.000 1.172 96 A CA -0.969 50.986 52.037 -0.137 0.000 0.733 96 A CB 1.504 20.457 19.000 -0.078 0.000 1.320 96 A HN 0.889 nan 8.150 nan 0.000 0.419 97 E N -0.380 119.675 120.200 -0.241 0.000 2.314 97 E HA 0.524 4.874 4.350 -0.000 0.000 0.272 97 E C -1.883 174.538 176.600 -0.298 0.000 0.884 97 E CA -0.395 55.873 56.400 -0.221 0.000 0.753 97 E CB 1.943 31.595 29.700 -0.080 0.000 1.213 97 E HN 0.416 nan 8.360 nan 0.000 0.432 98 F N 1.459 121.421 119.950 0.020 0.000 2.408 98 F HA 0.227 4.753 4.527 -0.000 0.000 0.344 98 F C 0.423 176.220 175.800 -0.005 0.000 1.112 98 F CA -0.780 57.198 58.000 -0.036 0.000 1.096 98 F CB 0.888 39.852 39.000 -0.061 0.000 1.129 98 F HN 0.256 nan 8.300 nan 0.000 0.486 99 D N 2.588 123.049 120.400 0.102 0.000 2.280 99 D HA 0.252 4.892 4.640 -0.000 0.000 0.236 99 D C -0.213 176.066 176.300 -0.034 0.000 1.082 99 D CA -0.203 53.844 54.000 0.079 0.000 0.834 99 D CB 0.492 41.315 40.800 0.038 0.000 1.100 99 D HN 0.350 nan 8.370 nan 0.000 0.486 100 F N 1.319 121.297 119.950 0.047 0.000 2.695 100 F HA 0.043 4.570 4.527 -0.000 0.000 0.303 100 F C 2.347 178.180 175.800 0.055 0.000 1.091 100 F CA -0.098 57.929 58.000 0.046 0.000 1.300 100 F CB 0.332 39.375 39.000 0.073 0.000 1.071 100 F HN 0.356 nan 8.300 nan 0.000 0.578 101 S N -0.606 115.194 115.700 0.166 0.000 2.423 101 S HA -0.161 4.309 4.470 -0.000 0.000 0.231 101 S C 1.435 176.070 174.600 0.057 0.000 1.014 101 S CA 1.084 59.347 58.200 0.106 0.000 0.965 101 S CB -0.295 62.943 63.200 0.064 0.000 0.785 101 S HN 0.456 nan 8.310 nan 0.000 0.495 102 E N 0.755 120.967 120.200 0.019 0.000 2.474 102 E HA 0.222 4.572 4.350 -0.000 0.000 0.195 102 E C -0.622 175.935 176.600 -0.072 0.000 1.039 102 E CA -0.236 56.149 56.400 -0.024 0.000 0.881 102 E CB 0.614 30.294 29.700 -0.034 0.000 0.970 102 E HN 0.293 nan 8.360 nan 0.000 0.486 103 V N 1.841 121.703 119.914 -0.086 0.000 2.572 103 V HA 0.036 4.156 4.120 -0.000 0.000 0.291 103 V C 0.457 176.327 176.094 -0.375 0.000 1.039 103 V CA 0.124 62.257 62.300 -0.278 0.000 1.055 103 V CB 1.258 32.859 31.823 -0.369 0.000 0.969 103 V HN 0.057 nan 8.190 nan 0.000 0.482 104 T N 6.583 120.891 114.554 -0.409 0.000 2.733 104 T HA 0.527 4.877 4.350 -0.000 0.000 0.294 104 T C -0.496 173.931 174.700 -0.456 0.000 0.956 104 T CA 0.101 62.027 62.100 -0.290 0.000 0.987 104 T CB -0.080 68.700 68.868 -0.148 0.000 0.920 104 T HN 0.330 nan 8.240 nan 0.000 0.470 105 F N 2.072 121.953 119.950 -0.115 0.000 2.427 105 F HA 0.343 4.870 4.527 -0.000 0.000 0.346 105 F C 1.570 177.327 175.800 -0.073 0.000 1.120 105 F CA -0.848 57.032 58.000 -0.200 0.000 1.033 105 F CB 1.384 40.162 39.000 -0.369 0.000 1.126 105 F HN 0.470 nan 8.300 nan 0.000 0.462 106 E N 2.184 122.452 120.200 0.114 0.000 2.216 106 E HA -0.061 4.289 4.350 -0.000 0.000 0.192 106 E C 0.146 176.815 176.600 0.114 0.000 0.988 106 E CA 0.739 57.192 56.400 0.089 0.000 0.834 106 E CB 0.144 29.872 29.700 0.046 0.000 0.772 106 E HN 0.651 nan 8.360 nan 0.000 0.479 107 K N -0.072 120.408 120.400 0.133 0.000 2.536 107 K HA 0.524 4.844 4.320 -0.000 0.000 0.269 107 K C -3.117 173.605 176.600 0.203 0.000 0.965 107 K CA -2.166 54.197 56.287 0.126 0.000 0.860 107 K CB 1.724 34.231 32.500 0.013 0.000 1.423 107 K HN -0.345 nan 8.250 nan 0.000 0.438 108 P HA 0.272 nan 4.420 nan 0.000 0.269 108 P C -0.333 177.149 177.300 0.304 0.000 1.209 108 P CA 0.241 63.497 63.100 0.260 0.000 0.776 108 P CB 0.877 32.731 31.700 0.257 0.000 0.876 109 G N -0.287 108.714 108.800 0.336 0.000 2.327 109 G HA2 0.321 4.281 3.960 -0.000 0.000 0.291 109 G HA3 0.321 4.281 3.960 -0.000 0.000 0.291 109 G C -1.936 173.085 174.900 0.202 0.000 1.290 109 G CA -0.616 44.691 45.100 0.345 0.000 0.857 109 G HN 0.342 nan 8.290 nan 0.000 0.520 110 V N 0.911 120.852 119.914 0.046 0.000 2.357 110 V HA 0.532 4.652 4.120 -0.000 0.000 0.284 110 V C -1.103 174.948 176.094 -0.071 0.000 1.018 110 V CA -0.668 61.548 62.300 -0.141 0.000 0.841 110 V CB 0.690 32.334 31.823 -0.299 0.000 0.991 110 V HN 0.543 nan 8.190 nan 0.000 0.437 111 Y N 3.978 124.236 120.300 -0.070 0.000 2.330 111 Y HA 0.586 5.136 4.550 -0.000 0.000 0.336 111 Y C -0.232 175.655 175.900 -0.021 0.000 1.036 111 Y CA -0.834 57.327 58.100 0.102 0.000 1.125 111 Y CB 1.089 39.673 38.460 0.207 0.000 1.194 111 Y HN 0.522 nan 8.280 nan 0.000 0.469 112 Y N 2.796 123.114 120.300 0.030 0.000 2.330 112 Y HA 0.490 5.040 4.550 -0.000 0.000 0.336 112 Y C -0.812 175.022 175.900 -0.110 0.000 1.036 112 Y CA -0.983 57.131 58.100 0.023 0.000 1.125 112 Y CB 0.800 39.247 38.460 -0.022 0.000 1.194 112 Y HN 0.489 nan 8.280 nan 0.000 0.469 113 Y N 0.610 121.068 120.300 0.263 0.000 2.588 113 Y HA 0.532 5.082 4.550 -0.000 0.000 0.343 113 Y C -0.618 175.409 175.900 0.212 0.000 1.065 113 Y CA -1.590 56.646 58.100 0.226 0.000 1.038 113 Y CB 2.082 40.678 38.460 0.226 0.000 1.297 113 Y HN 0.292 nan 8.280 nan 0.000 0.467 114 K N 1.463 122.080 120.400 0.361 0.000 2.270 114 K HA 0.730 5.050 4.320 -0.000 0.000 0.255 114 K C -1.572 175.208 176.600 0.299 0.000 0.936 114 K CA -0.894 55.576 56.287 0.305 0.000 0.809 114 K CB 2.504 35.146 32.500 0.236 0.000 1.131 114 K HN 0.309 nan 8.250 nan 0.000 0.427 115 V N 2.535 122.672 119.914 0.372 0.000 2.448 115 V HA 0.438 4.558 4.120 -0.000 0.000 0.295 115 V C -0.177 176.286 176.094 0.614 0.000 1.025 115 V CA -0.516 62.049 62.300 0.442 0.000 0.859 115 V CB 1.678 33.787 31.823 0.477 0.000 0.988 115 V HN 1.025 nan 8.190 nan 0.000 0.431 116 T N 0.764 115.623 114.554 0.510 0.000 2.883 116 T HA 0.629 4.979 4.350 -0.000 0.000 0.296 116 T C -0.857 173.898 174.700 0.093 0.000 1.117 116 T CA -0.816 61.520 62.100 0.393 0.000 1.006 116 T CB 2.326 71.343 68.868 0.248 0.000 1.191 116 T HN 0.602 nan 8.240 nan 0.000 0.508 117 E N 0.627 120.705 120.200 -0.203 0.000 2.156 117 E HA 0.282 4.632 4.350 -0.000 0.000 0.279 117 E C -0.651 175.912 176.600 -0.062 0.000 0.965 117 E CA -0.608 55.636 56.400 -0.259 0.000 0.789 117 E CB 0.739 30.185 29.700 -0.423 0.000 1.098 117 E HN 0.453 nan 8.360 nan 0.000 0.397 118 E N 3.539 123.689 120.200 -0.084 0.000 2.249 118 E HA 0.151 4.501 4.350 -0.000 0.000 0.280 118 E C -0.573 175.965 176.600 -0.103 0.000 1.016 118 E CA -0.406 55.955 56.400 -0.065 0.000 0.830 118 E CB 1.354 31.018 29.700 -0.061 0.000 1.081 118 E HN 0.396 nan 8.360 nan 0.000 0.395 119 K N 3.398 123.694 120.400 -0.173 0.000 2.530 119 K HA 0.213 4.533 4.320 -0.000 0.000 0.230 119 K C 0.427 176.850 176.600 -0.295 0.000 1.002 119 K CA -0.434 55.616 56.287 -0.394 0.000 1.014 119 K CB 0.859 32.901 32.500 -0.763 0.000 1.286 119 K HN 0.360 nan 8.250 nan 0.000 0.480 120 I N 0.734 121.174 120.570 -0.216 0.000 2.270 120 I HA 0.054 4.224 4.170 -0.000 0.000 0.239 120 I C -0.374 175.667 176.117 -0.127 0.000 1.080 120 I CA 1.375 62.592 61.300 -0.138 0.000 1.383 120 I CB 0.280 38.223 38.000 -0.094 0.000 1.097 120 I HN 0.642 nan 8.210 nan 0.000 0.420 121 D N 1.373 121.700 120.400 -0.121 0.000 2.389 121 D HA 0.227 4.867 4.640 -0.000 0.000 0.256 121 D C -0.909 175.347 176.300 -0.073 0.000 1.239 121 D CA -0.416 53.541 54.000 -0.072 0.000 0.925 121 D CB 0.644 41.433 40.800 -0.018 0.000 1.145 121 D HN 0.103 nan 8.370 nan 0.000 0.542 122 K N 1.346 121.670 120.400 -0.127 0.000 2.401 122 K HA 0.205 4.525 4.320 -0.000 0.000 0.278 122 K C 0.008 176.600 176.600 -0.013 0.000 1.018 122 K CA -0.381 55.828 56.287 -0.130 0.000 0.981 122 K CB 1.302 33.695 32.500 -0.178 0.000 0.933 122 K HN 0.176 nan 8.250 nan 0.000 0.477 123 V N 6.120 126.051 119.914 0.028 0.000 2.508 123 V HA 0.070 4.190 4.120 -0.000 0.000 0.281 123 V C -1.991 174.022 176.094 -0.134 0.000 1.041 123 V CA -1.742 60.394 62.300 -0.274 0.000 1.016 123 V CB 0.519 32.096 31.823 -0.411 0.000 0.984 123 V HN 0.695 nan 8.190 nan 0.000 0.478 124 P HA 0.183 nan 4.420 nan 0.000 0.264 124 P C 1.031 178.312 177.300 -0.032 0.000 1.183 124 P CA 1.395 64.464 63.100 -0.052 0.000 0.763 124 P CB 0.527 32.216 31.700 -0.019 0.000 0.807 125 G N 1.071 109.875 108.800 0.008 0.000 2.225 125 G HA2 -0.220 3.740 3.960 -0.000 0.000 0.254 125 G HA3 -0.220 3.740 3.960 -0.000 0.000 0.254 125 G C 0.030 174.930 174.900 0.000 0.000 0.988 125 G CA -0.004 45.100 45.100 0.008 0.000 0.625 125 G HN 0.550 nan 8.290 nan 0.000 0.527 126 V N 1.572 121.488 119.914 0.003 0.000 2.407 126 V HA 0.638 4.758 4.120 -0.000 0.000 0.278 126 V C 0.423 176.530 176.094 0.022 0.000 1.037 126 V CA -0.093 62.178 62.300 -0.047 0.000 0.900 126 V CB 1.728 33.464 31.823 -0.145 0.000 0.983 126 V HN 0.277 nan 8.190 nan 0.000 0.459 127 S N 4.309 119.988 115.700 -0.035 0.000 2.422 127 S HA 0.585 5.055 4.470 -0.000 0.000 0.308 127 S C -0.824 173.789 174.600 0.021 0.000 1.097 127 S CA -0.329 57.908 58.200 0.062 0.000 1.099 127 S CB 0.264 63.489 63.200 0.042 0.000 0.976 127 S HN 0.511 nan 8.310 nan 0.000 0.471 128 Y N 1.675 122.031 120.300 0.093 0.000 2.304 128 Y HA 0.209 4.759 4.550 -0.000 0.000 0.328 128 Y C 0.847 176.816 175.900 0.116 0.000 1.123 128 Y CA -0.906 57.268 58.100 0.123 0.000 1.218 128 Y CB 0.464 38.996 38.460 0.120 0.000 1.207 128 Y HN 0.470 nan 8.280 nan 0.000 0.495 129 D N 1.519 122.076 120.400 0.262 0.000 2.401 129 D HA -0.020 4.620 4.640 -0.000 0.000 0.254 129 D C 0.899 177.376 176.300 0.296 0.000 1.192 129 D CA 0.308 54.477 54.000 0.282 0.000 0.885 129 D CB 0.956 42.011 40.800 0.424 0.000 1.147 129 D HN 0.756 nan 8.370 nan 0.000 0.478 130 T N -0.315 114.377 114.554 0.230 0.000 3.107 130 T HA 0.052 4.401 4.350 -0.000 0.000 0.249 130 T C 0.807 175.632 174.700 0.209 0.000 1.096 130 T CA -0.345 61.870 62.100 0.192 0.000 1.012 130 T CB -0.194 68.752 68.868 0.130 0.000 0.977 130 T HN 0.216 nan 8.240 nan 0.000 0.527 131 T N 2.821 117.537 114.554 0.269 0.000 2.934 131 T HA 0.249 4.599 4.350 -0.000 0.000 0.306 131 T C 0.028 174.892 174.700 0.272 0.000 1.042 131 T CA 0.064 62.262 62.100 0.163 0.000 1.145 131 T CB 0.865 69.727 68.868 -0.010 0.000 0.982 131 T HN 0.305 nan 8.240 nan 0.000 0.544 132 S N 2.398 118.155 115.700 0.094 0.000 2.640 132 S HA 0.481 4.951 4.470 -0.000 0.000 0.320 132 S C -1.124 173.522 174.600 0.077 0.000 1.097 132 S CA -0.739 57.572 58.200 0.184 0.000 1.092 132 S CB 0.051 63.339 63.200 0.147 0.000 0.988 132 S HN 0.517 nan 8.310 nan 0.000 0.470 133 Y N 2.271 122.707 120.300 0.227 0.000 2.310 133 Y HA 0.344 4.894 4.550 -0.000 0.000 0.326 133 Y C 1.218 177.246 175.900 0.214 0.000 1.151 133 Y CA -0.330 57.876 58.100 0.178 0.000 1.195 133 Y CB 1.300 39.839 38.460 0.132 0.000 1.210 133 Y HN 0.375 nan 8.280 nan 0.000 0.483 134 T N 3.497 118.279 114.554 0.381 0.000 2.749 134 T HA 0.469 4.819 4.350 -0.000 0.000 0.287 134 T C -0.671 174.240 174.700 0.352 0.000 0.970 134 T CA -0.591 61.712 62.100 0.338 0.000 0.980 134 T CB 0.466 69.502 68.868 0.279 0.000 0.924 134 T HN 0.277 nan 8.240 nan 0.000 0.456 135 V N 4.799 124.897 119.914 0.307 0.000 2.417 135 V HA 0.363 4.483 4.120 -0.000 0.000 0.291 135 V C -0.142 176.016 176.094 0.107 0.000 1.024 135 V CA -0.870 61.571 62.300 0.235 0.000 0.861 135 V CB 1.684 33.637 31.823 0.217 0.000 0.985 135 V HN 0.813 nan 8.190 nan 0.000 0.436 136 Q N 3.365 123.152 119.800 -0.021 0.000 2.325 136 Q HA 0.578 4.918 4.340 -0.000 0.000 0.262 136 Q C -1.131 174.797 176.000 -0.120 0.000 0.968 136 Q CA -0.599 55.025 55.803 -0.299 0.000 0.877 136 Q CB 2.550 31.069 28.738 -0.366 0.000 1.253 136 Q HN 0.555 nan 8.270 nan 0.000 0.448 137 V N 3.278 123.117 119.914 -0.124 0.000 2.347 137 V HA 0.161 4.281 4.120 -0.000 0.000 0.280 137 V C -0.710 175.298 176.094 -0.143 0.000 1.021 137 V CA -0.746 61.471 62.300 -0.139 0.000 0.847 137 V CB 0.617 32.322 31.823 -0.197 0.000 0.990 137 V HN 0.711 nan 8.190 nan 0.000 0.444 138 H N 3.065 122.113 119.070 -0.036 0.000 2.782 138 H HA 0.446 5.002 4.556 -0.000 0.000 0.285 138 H C -0.259 175.052 175.328 -0.028 0.000 1.093 138 H CA -0.150 55.930 56.048 0.053 0.000 1.410 138 H CB 1.048 30.938 29.762 0.212 0.000 1.439 138 H HN 0.414 nan 8.280 nan 0.000 0.469 139 V N 6.003 125.938 119.914 0.035 0.000 2.334 139 V HA 0.203 4.323 4.120 -0.000 0.000 0.281 139 V C -0.482 175.667 176.094 0.091 0.000 1.016 139 V CA -0.694 61.566 62.300 -0.067 0.000 0.832 139 V CB 0.641 32.278 31.823 -0.309 0.000 0.999 139 V HN 0.438 nan 8.190 nan 0.000 0.439 140 L N 3.618 124.885 121.223 0.073 0.000 2.330 140 L HA 0.479 4.819 4.340 -0.000 0.000 0.271 140 L C -0.087 176.877 176.870 0.156 0.000 1.013 140 L CA -0.419 54.505 54.840 0.140 0.000 0.816 140 L CB 1.368 43.493 42.059 0.111 0.000 1.287 140 L HN 0.722 nan 8.230 nan 0.000 0.435 141 W N 4.009 125.337 121.300 0.047 0.000 2.397 141 W HA 0.011 4.671 4.660 -0.000 0.000 0.327 141 W C -0.285 176.248 176.519 0.022 0.000 1.421 141 W CA 0.149 57.516 57.345 0.037 0.000 1.288 141 W CB 0.572 30.057 29.460 0.042 0.000 1.312 141 W HN 0.538 nan 8.180 nan 0.000 0.559 142 N N 4.806 123.092 118.700 -0.690 0.000 2.444 142 N HA -0.024 4.716 4.740 -0.000 0.000 0.262 142 N C 0.568 175.568 175.510 -0.850 0.000 0.974 142 N CA 0.033 52.752 53.050 -0.551 0.000 0.933 142 N CB 1.512 39.779 38.487 -0.367 0.000 1.137 142 N HN 0.510 nan 8.380 nan 0.000 0.498 143 E N 2.870 122.816 120.200 -0.424 0.000 2.158 143 E HA -0.107 4.243 4.350 -0.000 0.000 0.191 143 E C 1.358 177.879 176.600 -0.132 0.000 0.982 143 E CA 1.186 57.494 56.400 -0.154 0.000 0.823 143 E CB 0.096 29.879 29.700 0.138 0.000 0.766 143 E HN 0.754 nan 8.360 nan 0.000 0.468 144 E N 0.007 120.126 120.200 -0.136 0.000 2.051 144 E HA -0.243 4.107 4.350 -0.000 0.000 0.192 144 E C 1.835 178.355 176.600 -0.132 0.000 0.991 144 E CA 1.325 57.666 56.400 -0.099 0.000 0.799 144 E CB 0.008 29.658 29.700 -0.083 0.000 0.748 144 E HN 0.366 nan 8.360 nan 0.000 0.449 145 Q N -0.748 118.924 119.800 -0.214 0.000 2.398 145 Q HA -0.003 4.337 4.340 -0.000 0.000 0.204 145 Q C -0.015 175.823 176.000 -0.271 0.000 0.932 145 Q CA 0.144 55.819 55.803 -0.212 0.000 0.916 145 Q CB 0.656 29.266 28.738 -0.213 0.000 1.024 145 Q HN 0.186 nan 8.270 nan 0.000 0.504 146 Q N 0.368 119.906 119.800 -0.436 0.000 2.487 146 Q HA -0.184 4.156 4.340 -0.000 0.000 0.279 146 Q C -0.854 174.793 176.000 -0.588 0.000 1.228 146 Q CA 1.454 56.989 55.803 -0.446 0.000 0.873 146 Q CB -1.708 27.010 28.738 -0.033 0.000 1.260 146 Q HN 0.598 nan 8.270 nan 0.000 0.471 147 K N -2.888 116.943 120.400 -0.950 0.000 2.579 147 K HA 0.699 5.019 4.320 -0.000 0.000 0.284 147 K C -3.236 173.118 176.600 -0.410 0.000 0.990 147 K CA -2.151 53.873 56.287 -0.438 0.000 0.880 147 K CB 1.805 34.213 32.500 -0.152 0.000 1.488 147 K HN -0.309 nan 8.250 nan 0.000 0.425 148 P HA 0.136 nan 4.420 nan 0.000 0.271 148 P C -1.068 176.240 177.300 0.014 0.000 1.216 148 P CA -0.428 62.733 63.100 0.101 0.000 0.771 148 P CB 0.820 32.644 31.700 0.205 0.000 0.864 149 V N 2.752 122.649 119.914 -0.028 0.000 2.623 149 V HA 0.535 4.655 4.120 -0.000 0.000 0.304 149 V C 0.069 176.114 176.094 -0.081 0.000 1.054 149 V CA -1.140 61.131 62.300 -0.048 0.000 0.882 149 V CB 1.870 33.629 31.823 -0.106 0.000 1.002 149 V HN 0.605 nan 8.190 nan 0.000 0.424 150 A N 3.297 126.075 122.820 -0.069 0.000 2.484 150 A HA 0.496 4.816 4.320 -0.000 0.000 0.268 150 A C 0.980 178.481 177.584 -0.139 0.000 1.114 150 A CA 0.556 52.506 52.037 -0.144 0.000 0.780 150 A CB 0.038 19.000 19.000 -0.064 0.000 1.061 150 A HN 0.943 nan 8.150 nan 0.000 0.505 151 T N 1.503 115.944 114.554 -0.188 0.000 3.098 151 T HA 0.238 4.588 4.350 -0.000 0.000 0.246 151 T C -0.335 174.065 174.700 -0.499 0.000 0.983 151 T CA 0.852 62.723 62.100 -0.382 0.000 1.094 151 T CB -0.032 68.537 68.868 -0.499 0.000 1.035 151 T HN 0.567 nan 8.240 nan 0.000 0.456 152 Y N 0.374 120.659 120.300 -0.025 0.000 2.462 152 Y HA 0.707 5.257 4.550 -0.000 0.000 0.346 152 Y C -0.501 175.389 175.900 -0.017 0.000 0.976 152 Y CA -1.619 56.452 58.100 -0.047 0.000 1.044 152 Y CB 1.393 39.772 38.460 -0.135 0.000 1.230 152 Y HN -0.008 nan 8.280 nan 0.000 0.455 153 I N 4.073 124.705 120.570 0.103 0.000 2.499 153 I HA 0.608 4.778 4.170 -0.000 0.000 0.288 153 I C -1.121 175.019 176.117 0.038 0.000 1.048 153 I CA -1.136 60.165 61.300 0.002 0.000 1.062 153 I CB 1.932 39.833 38.000 -0.165 0.000 1.238 153 I HN 0.443 nan 8.210 nan 0.000 0.426 154 V N 2.396 122.358 119.914 0.081 0.000 2.841 154 V HA 0.970 5.090 4.120 -0.000 0.000 0.310 154 V C -0.287 175.865 176.094 0.096 0.000 1.090 154 V CA -0.292 62.038 62.300 0.050 0.000 0.930 154 V CB 1.736 33.583 31.823 0.040 0.000 1.014 154 V HN 0.782 nan 8.190 nan 0.000 0.425 155 G N 2.707 111.507 108.800 -0.001 0.000 2.400 155 G HA2 0.707 4.667 3.960 -0.000 0.000 0.333 155 G HA3 0.707 4.667 3.960 -0.000 0.000 0.333 155 G C -1.852 173.059 174.900 0.018 0.000 1.143 155 G CA -0.631 44.524 45.100 0.091 0.000 0.914 155 G HN 0.766 nan 8.290 nan 0.000 0.480 156 Y N -0.255 120.159 120.300 0.189 0.000 2.545 156 Y HA 0.480 5.030 4.550 -0.000 0.000 0.348 156 Y C 1.020 177.029 175.900 0.182 0.000 1.002 156 Y CA -0.927 57.270 58.100 0.161 0.000 1.039 156 Y CB 3.094 41.628 38.460 0.124 0.000 1.271 156 Y HN 0.569 nan 8.280 nan 0.000 0.467 157 K N 0.554 121.086 120.400 0.219 0.000 2.290 157 K HA 0.249 4.569 4.320 -0.000 0.000 0.225 157 K C -0.485 176.149 176.600 0.058 0.000 1.060 157 K CA 0.491 56.794 56.287 0.026 0.000 0.903 157 K CB 0.426 32.887 32.500 -0.066 0.000 1.158 157 K HN 0.782 nan 8.250 nan 0.000 0.460 158 E N -0.385 119.863 120.200 0.080 0.000 3.898 158 E HA 0.218 4.568 4.350 -0.000 0.000 0.219 158 E C -0.638 176.027 176.600 0.108 0.000 1.207 158 E CA 0.041 56.485 56.400 0.073 0.000 1.240 158 E CB 1.338 31.056 29.700 0.031 0.000 1.239 158 E HN 0.720 nan 8.360 nan 0.000 0.422 159 G N 0.819 109.732 108.800 0.189 0.000 2.176 159 G HA2 -0.266 3.694 3.960 -0.000 0.000 0.253 159 G HA3 -0.266 3.694 3.960 -0.000 0.000 0.253 159 G C 0.292 175.400 174.900 0.345 0.000 0.979 159 G CA 0.108 45.346 45.100 0.229 0.000 0.641 159 G HN 0.330 nan 8.290 nan 0.000 0.530 160 S N 0.759 116.625 115.700 0.277 0.000 2.456 160 S HA 0.515 4.985 4.470 -0.000 0.000 0.316 160 S C 0.169 174.684 174.600 -0.141 0.000 1.089 160 S CA -0.730 57.522 58.200 0.088 0.000 1.101 160 S CB 1.517 64.740 63.200 0.040 0.000 0.995 160 S HN 0.410 nan 8.310 nan 0.000 0.468 161 K N 2.451 122.612 120.400 -0.398 0.000 2.436 161 K HA 0.279 4.599 4.320 -0.000 0.000 0.282 161 K C -0.047 176.397 176.600 -0.260 0.000 1.044 161 K CA -0.060 55.873 56.287 -0.591 0.000 1.028 161 K CB 0.088 32.315 32.500 -0.455 0.000 0.919 161 K HN 0.477 nan 8.250 nan 0.000 0.474 162 V N 0.854 120.648 119.914 -0.199 0.000 3.147 162 V HA 0.535 4.655 4.120 -0.000 0.000 0.306 162 V C -2.809 173.224 176.094 -0.101 0.000 1.209 162 V CA -2.630 59.619 62.300 -0.084 0.000 1.023 162 V CB 1.580 33.419 31.823 0.026 0.000 1.059 162 V HN 0.504 nan 8.190 nan 0.000 0.435 163 P HA 0.474 nan 4.420 nan 0.000 0.272 163 P C -0.483 176.641 177.300 -0.294 0.000 1.223 163 P CA -0.151 62.851 63.100 -0.163 0.000 0.784 163 P CB 0.382 32.006 31.700 -0.128 0.000 0.923 164 I N 2.478 122.785 120.570 -0.438 0.000 2.347 164 I HA 0.105 4.275 4.170 -0.000 0.000 0.294 164 I C 0.519 176.265 176.117 -0.619 0.000 1.090 164 I CA 0.360 61.147 61.300 -0.856 0.000 1.314 164 I CB -0.310 37.240 38.000 -0.750 0.000 1.423 164 I HN 0.156 nan 8.210 nan 0.000 0.503 165 Q N 6.194 125.638 119.800 -0.593 0.000 2.321 165 Q HA 0.504 4.844 4.340 -0.000 0.000 0.270 165 Q C -1.380 174.420 176.000 -0.334 0.000 1.032 165 Q CA -0.664 54.956 55.803 -0.306 0.000 0.784 165 Q CB 2.630 31.292 28.738 -0.128 0.000 1.264 165 Q HN 0.402 nan 8.270 nan 0.000 0.448 166 F N 1.735 121.711 119.950 0.044 0.000 2.427 166 F HA 0.380 4.907 4.527 -0.000 0.000 0.346 166 F C 0.272 176.091 175.800 0.032 0.000 1.120 166 F CA -0.695 57.380 58.000 0.125 0.000 1.033 166 F CB 1.424 40.568 39.000 0.240 0.000 1.126 166 F HN 0.174 nan 8.300 nan 0.000 0.462 167 K N 4.414 124.926 120.400 0.186 0.000 2.293 167 K HA 0.355 4.675 4.320 -0.000 0.000 0.267 167 K C -1.021 175.581 176.600 0.004 0.000 1.010 167 K CA -0.512 55.807 56.287 0.052 0.000 0.875 167 K CB 0.473 32.992 32.500 0.032 0.000 1.106 167 K HN 0.641 nan 8.250 nan 0.000 0.450 168 N N 1.611 120.227 118.700 -0.139 0.000 2.417 168 N HA 0.191 4.931 4.740 -0.000 0.000 0.300 168 N C -0.927 174.475 175.510 -0.180 0.000 1.102 168 N CA -0.460 52.460 53.050 -0.216 0.000 0.886 168 N CB 2.024 40.211 38.487 -0.501 0.000 1.203 168 N HN 0.615 nan 8.380 nan 0.000 0.496 169 S N 0.588 116.211 115.700 -0.129 0.000 2.472 169 S HA 0.527 4.997 4.470 -0.000 0.000 0.303 169 S C -0.627 173.919 174.600 -0.091 0.000 1.099 169 S CA -0.851 57.294 58.200 -0.092 0.000 1.077 169 S CB 1.298 64.471 63.200 -0.047 0.000 1.031 169 S HN 0.430 nan 8.310 nan 0.000 0.487 170 L N 2.928 124.103 121.223 -0.081 0.000 2.280 170 L HA 0.627 4.967 4.340 -0.000 0.000 0.287 170 L C -0.629 176.220 176.870 -0.035 0.000 1.023 170 L CA -0.062 54.744 54.840 -0.057 0.000 0.819 170 L CB 1.050 43.073 42.059 -0.060 0.000 1.212 170 L HN 0.859 nan 8.230 nan 0.000 0.420 171 D N 2.202 122.588 120.400 -0.023 0.000 2.277 171 D HA 0.729 5.368 4.640 -0.000 0.000 0.250 171 D C -0.561 175.726 176.300 -0.022 0.000 1.032 171 D CA 0.102 54.090 54.000 -0.020 0.000 0.947 171 D CB 1.628 42.421 40.800 -0.012 0.000 1.159 171 D HN 0.670 nan 8.370 nan 0.000 0.460 172 S N 0.294 115.975 115.700 -0.033 0.000 2.840 172 S HA 0.772 5.242 4.470 -0.000 0.000 0.307 172 S C -0.366 174.204 174.600 -0.050 0.000 1.180 172 S CA -0.733 57.436 58.200 -0.051 0.000 0.846 172 S CB 1.821 64.977 63.200 -0.073 0.000 1.233 172 S HN 0.456 nan 8.310 nan 0.000 0.548 173 T N 0.048 114.561 114.554 -0.068 0.000 2.618 173 T HA 0.840 5.190 4.350 -0.000 0.000 0.286 173 T C -1.442 173.205 174.700 -0.089 0.000 1.027 173 T CA 0.129 62.191 62.100 -0.063 0.000 1.063 173 T CB 1.310 70.153 68.868 -0.041 0.000 1.440 173 T HN 1.376 nan 8.240 nan 0.000 0.505 174 T N 0.180 114.681 114.554 -0.089 0.000 2.900 174 T HA 0.727 5.077 4.350 -0.000 0.000 0.303 174 T C -1.768 172.853 174.700 -0.132 0.000 1.142 174 T CA -0.790 61.240 62.100 -0.116 0.000 1.007 174 T CB 1.517 70.328 68.868 -0.095 0.000 1.156 174 T HN 0.571 nan 8.240 nan 0.000 0.490 175 L N 1.579 122.692 121.223 -0.183 0.000 2.376 175 L HA 0.752 5.092 4.340 -0.000 0.000 0.275 175 L C -0.698 176.076 176.870 -0.160 0.000 0.987 175 L CA -0.019 54.701 54.840 -0.200 0.000 0.828 175 L CB 2.067 43.897 42.059 -0.382 0.000 1.249 175 L HN 0.948 nan 8.230 nan 0.000 0.409 176 T N 4.461 118.957 114.554 -0.097 0.000 2.794 176 T HA 0.656 5.006 4.350 -0.000 0.000 0.280 176 T C -0.659 174.021 174.700 -0.033 0.000 0.987 176 T CA -0.416 61.636 62.100 -0.080 0.000 0.993 176 T CB 1.546 70.382 68.868 -0.054 0.000 0.939 176 T HN 0.369 nan 8.240 nan 0.000 0.449 177 V N 4.372 124.258 119.914 -0.047 0.000 2.417 177 V HA 0.495 4.615 4.120 -0.000 0.000 0.291 177 V C -0.110 175.982 176.094 -0.003 0.000 1.024 177 V CA -0.835 61.488 62.300 0.037 0.000 0.861 177 V CB 1.491 33.355 31.823 0.067 0.000 0.985 177 V HN 0.747 nan 8.190 nan 0.000 0.436 178 K N 3.006 123.443 120.400 0.061 0.000 2.318 178 K HA 0.693 5.013 4.320 -0.000 0.000 0.249 178 K C -0.976 175.671 176.600 0.079 0.000 0.942 178 K CA -1.112 55.197 56.287 0.035 0.000 0.808 178 K CB 2.545 35.068 32.500 0.039 0.000 1.189 178 K HN 0.432 nan 8.250 nan 0.000 0.428 179 K N 2.216 122.638 120.400 0.036 0.000 2.244 179 K HA 0.304 4.624 4.320 -0.000 0.000 0.260 179 K C -1.364 175.244 176.600 0.013 0.000 0.951 179 K CA -0.387 55.932 56.287 0.053 0.000 0.826 179 K CB 1.102 33.630 32.500 0.046 0.000 1.108 179 K HN 0.366 nan 8.250 nan 0.000 0.433 180 K N 2.726 123.121 120.400 -0.008 0.000 2.426 180 K HA 0.442 4.762 4.320 -0.000 0.000 0.254 180 K C -1.301 175.262 176.600 -0.061 0.000 0.936 180 K CA -1.016 55.262 56.287 -0.016 0.000 0.801 180 K CB 2.226 34.732 32.500 0.011 0.000 1.139 180 K HN 0.260 nan 8.250 nan 0.000 0.424 181 V N 2.716 122.611 119.914 -0.032 0.000 2.427 181 V HA 0.380 4.500 4.120 -0.000 0.000 0.286 181 V C -0.156 175.970 176.094 0.053 0.000 1.034 181 V CA -0.349 61.955 62.300 0.007 0.000 0.893 181 V CB 1.389 33.262 31.823 0.084 0.000 0.982 181 V HN 0.969 nan 8.190 nan 0.000 0.452 182 S N 3.001 118.741 115.700 0.068 0.000 2.667 182 S HA 0.996 5.466 4.470 -0.000 0.000 0.292 182 S C -0.171 174.451 174.600 0.036 0.000 1.126 182 S CA -0.208 58.021 58.200 0.048 0.000 0.881 182 S CB 1.957 65.174 63.200 0.030 0.000 1.132 182 S HN 2.199 nan 8.310 nan 0.000 0.492 183 G N 0.423 109.232 108.800 0.014 0.000 2.692 183 G HA2 0.004 3.963 3.960 -0.000 0.000 0.686 183 G HA3 0.004 3.963 3.960 -0.000 0.000 0.686 183 G C 0.473 175.366 174.900 -0.011 0.000 1.243 183 G CA 0.307 45.395 45.100 -0.019 0.000 0.782 183 G HN 1.982 nan 8.290 nan 0.000 0.625 184 T N -1.844 112.708 114.554 -0.003 0.000 2.929 184 T HA 0.139 4.489 4.350 -0.000 0.000 0.271 184 T C 2.237 176.998 174.700 0.102 0.000 1.085 184 T CA 1.980 64.121 62.100 0.068 0.000 1.125 184 T CB 0.009 68.954 68.868 0.128 0.000 0.874 184 T HN 1.896 nan 8.240 nan 0.000 0.494 185 G N 0.657 109.377 108.800 -0.133 0.000 3.088 185 G HA2 0.445 4.405 3.960 -0.000 0.000 0.217 185 G HA3 0.445 4.405 3.960 -0.000 0.000 0.217 185 G C 0.690 175.498 174.900 -0.153 0.000 1.159 185 G CA -0.130 44.806 45.100 -0.274 0.000 0.760 185 G HN 0.745 nan 8.290 nan 0.000 0.550 186 G N 0.491 109.257 108.800 -0.056 0.000 2.343 186 G HA2 0.346 4.306 3.960 -0.000 0.000 0.254 186 G HA3 0.346 4.306 3.960 -0.000 0.000 0.254 186 G C -0.911 174.114 174.900 0.207 0.000 1.277 186 G CA -0.246 44.934 45.100 0.133 0.000 0.909 186 G HN 0.052 nan 8.290 nan 0.000 0.502 187 D N 1.587 122.182 120.400 0.326 0.000 2.352 187 D HA 0.199 4.839 4.640 -0.000 0.000 0.245 187 D C 1.404 177.825 176.300 0.202 0.000 1.224 187 D CA -0.571 53.559 54.000 0.218 0.000 0.879 187 D CB 0.908 41.814 40.800 0.178 0.000 1.057 187 D HN 0.179 nan 8.370 nan 0.000 0.491 188 R N 1.406 121.993 120.500 0.145 0.000 2.323 188 R HA 0.123 4.463 4.340 -0.000 0.000 0.198 188 R C 1.266 177.627 176.300 0.102 0.000 0.988 188 R CA 0.364 56.539 56.100 0.126 0.000 1.041 188 R CB 0.205 30.560 30.300 0.092 0.000 0.926 188 R HN 0.186 nan 8.270 nan 0.000 0.476 189 S N -0.616 115.130 115.700 0.077 0.000 2.539 189 S HA 0.134 4.604 4.470 -0.000 0.000 0.221 189 S C 0.374 174.975 174.600 0.002 0.000 0.987 189 S CA -0.408 57.818 58.200 0.042 0.000 0.929 189 S CB 0.395 63.611 63.200 0.027 0.000 0.832 189 S HN 0.151 nan 8.310 nan 0.000 0.492 190 K N 2.428 122.813 120.400 -0.025 0.000 2.298 190 K HA 0.064 4.384 4.320 -0.000 0.000 0.280 190 K C -1.101 175.351 176.600 -0.247 0.000 1.032 190 K CA -0.125 56.018 56.287 -0.239 0.000 0.958 190 K CB 0.393 32.584 32.500 -0.515 0.000 0.978 190 K HN -0.030 nan 8.250 nan 0.000 0.472 191 D N 4.400 124.625 120.400 -0.292 0.000 2.347 191 D HA 0.135 4.775 4.640 -0.000 0.000 0.235 191 D C -0.745 175.355 176.300 -0.334 0.000 1.149 191 D CA -0.108 53.798 54.000 -0.156 0.000 0.850 191 D CB 0.333 41.090 40.800 -0.073 0.000 1.061 191 D HN 0.275 nan 8.370 nan 0.000 0.487 192 F N 1.850 121.698 119.950 -0.171 0.000 2.396 192 F HA 0.198 4.725 4.527 -0.000 0.000 0.343 192 F C 1.392 177.084 175.800 -0.179 0.000 1.104 192 F CA -0.638 57.175 58.000 -0.311 0.000 1.161 192 F CB 0.696 39.449 39.000 -0.412 0.000 1.146 192 F HN 0.030 nan 8.300 nan 0.000 0.522 193 N N 3.113 121.796 118.700 -0.027 0.000 2.499 193 N HA 0.390 5.130 4.740 -0.000 0.000 0.281 193 N C -1.180 174.007 175.510 -0.538 0.000 1.098 193 N CA -0.033 52.922 53.050 -0.159 0.000 0.979 193 N CB 1.158 39.595 38.487 -0.084 0.000 1.121 193 N HN 0.331 nan 8.380 nan 0.000 0.466 194 F N -0.595 119.067 119.950 -0.478 0.000 2.603 194 F HA 0.601 5.128 4.527 -0.000 0.000 0.317 194 F C 0.769 176.266 175.800 -0.505 0.000 1.066 194 F CA -0.836 56.725 58.000 -0.733 0.000 0.941 194 F CB 2.202 40.202 39.000 -1.667 0.000 1.291 194 F HN 0.334 nan 8.300 nan 0.000 0.472 195 G N 1.341 110.123 108.800 -0.031 0.000 2.662 195 G HA2 0.620 4.580 3.960 -0.000 0.000 0.302 195 G HA3 0.620 4.580 3.960 -0.000 0.000 0.302 195 G C -2.533 172.548 174.900 0.301 0.000 1.389 195 G CA -0.648 44.512 45.100 0.100 0.000 0.998 195 G HN 0.598 nan 8.290 nan 0.000 0.502 196 L N 1.326 122.783 121.223 0.391 0.000 2.381 196 L HA 0.849 5.189 4.340 -0.000 0.000 0.274 196 L C -0.505 176.501 176.870 0.227 0.000 0.988 196 L CA -0.273 54.783 54.840 0.359 0.000 0.824 196 L CB 2.448 44.740 42.059 0.388 0.000 1.263 196 L HN 0.400 nan 8.230 nan 0.000 0.410 197 T N 6.253 120.921 114.554 0.191 0.000 2.847 197 T HA 0.543 4.893 4.350 -0.000 0.000 0.291 197 T C -0.425 174.368 174.700 0.155 0.000 0.998 197 T CA -0.296 61.888 62.100 0.139 0.000 0.967 197 T CB 0.757 69.691 68.868 0.110 0.000 0.954 197 T HN 0.465 nan 8.240 nan 0.000 0.441 198 L N 3.497 124.787 121.223 0.112 0.000 2.292 198 L HA 0.498 4.838 4.340 -0.000 0.000 0.284 198 L C 0.500 177.429 176.870 0.098 0.000 1.065 198 L CA -1.028 53.880 54.840 0.113 0.000 0.806 198 L CB 0.743 42.825 42.059 0.039 0.000 1.175 198 L HN 0.265 nan 8.230 nan 0.000 0.431 199 K N 2.776 123.243 120.400 0.111 0.000 2.227 199 K HA 0.494 4.814 4.320 -0.000 0.000 0.280 199 K C -0.070 176.588 176.600 0.097 0.000 1.041 199 K CA -0.393 55.948 56.287 0.090 0.000 0.905 199 K CB 1.763 34.311 32.500 0.080 0.000 1.068 199 K HN 0.681 nan 8.250 nan 0.000 0.470 200 A N 3.677 126.547 122.820 0.084 0.000 2.520 200 A HA 0.085 4.405 4.320 -0.000 0.000 0.235 200 A C 0.382 178.017 177.584 0.085 0.000 1.065 200 A CA 0.052 52.145 52.037 0.092 0.000 0.764 200 A CB -0.284 18.755 19.000 0.064 0.000 1.002 200 A HN 0.944 nan 8.150 nan 0.000 0.502 201 N N -0.973 117.787 118.700 0.100 0.000 3.278 201 N HA 0.249 4.989 4.740 -0.000 0.000 0.307 201 N C 0.445 175.924 175.510 -0.052 0.000 1.551 201 N CA -0.131 52.941 53.050 0.038 0.000 0.794 201 N CB 0.213 38.757 38.487 0.095 0.000 1.770 201 N HN 0.592 nan 8.380 nan 0.000 0.612 202 Q N -1.318 118.349 119.800 -0.222 0.000 2.181 202 Q HA -0.175 4.165 4.340 -0.000 0.000 0.205 202 Q C 0.441 176.199 176.000 -0.403 0.000 0.980 202 Q CA 1.650 57.229 55.803 -0.373 0.000 0.862 202 Q CB -0.605 27.784 28.738 -0.581 0.000 0.905 202 Q HN 0.673 nan 8.270 nan 0.000 0.429 203 Y N -0.793 119.419 120.300 -0.147 0.000 2.397 203 Y HA 0.139 4.689 4.550 -0.000 0.000 0.292 203 Y C 0.035 175.513 175.900 -0.704 0.000 1.115 203 Y CA 0.024 57.862 58.100 -0.437 0.000 1.208 203 Y CB 0.404 38.551 38.460 -0.521 0.000 1.046 203 Y HN 0.039 nan 8.280 nan 0.000 0.552 204 Y N 0.496 120.879 120.300 0.139 0.000 2.327 204 Y HA 0.382 4.932 4.550 -0.000 0.000 0.325 204 Y C -0.080 175.850 175.900 0.050 0.000 0.999 204 Y CA -1.902 56.251 58.100 0.089 0.000 1.195 204 Y CB 1.046 39.560 38.460 0.089 0.000 1.132 204 Y HN -0.286 nan 8.280 nan 0.000 0.455 205 K N 1.657 122.143 120.400 0.143 0.000 2.168 205 K HA 0.640 4.960 4.320 -0.000 0.000 0.258 205 K C 0.258 176.910 176.600 0.086 0.000 1.010 205 K CA -0.565 55.772 56.287 0.083 0.000 0.929 205 K CB 0.741 33.272 32.500 0.053 0.000 0.998 205 K HN 0.776 nan 8.250 nan 0.000 0.479 206 A N 1.027 123.883 122.820 0.061 0.000 2.561 206 A HA 0.056 4.376 4.320 -0.000 0.000 0.234 206 A C 0.575 178.189 177.584 0.051 0.000 1.055 206 A CA 0.666 52.735 52.037 0.054 0.000 0.756 206 A CB -0.215 18.810 19.000 0.041 0.000 0.986 206 A HN 0.793 nan 8.150 nan 0.000 0.505 207 S N -0.575 115.154 115.700 0.048 0.000 2.929 207 S HA -0.125 4.345 4.470 -0.000 0.000 0.271 207 S C 0.251 174.877 174.600 0.043 0.000 1.295 207 S CA 1.361 59.587 58.200 0.043 0.000 1.277 207 S CB -1.476 61.747 63.200 0.039 0.000 1.557 207 S HN 0.897 nan 8.310 nan 0.000 0.666 208 E N 1.994 122.226 120.200 0.054 0.000 2.398 208 E HA 0.303 4.653 4.350 -0.000 0.000 0.263 208 E C 0.372 176.987 176.600 0.024 0.000 1.046 208 E CA 0.070 56.502 56.400 0.054 0.000 0.908 208 E CB 0.357 30.114 29.700 0.096 0.000 0.963 208 E HN 0.180 nan 8.360 nan 0.000 0.431 209 K N 1.282 121.687 120.400 0.009 0.000 2.185 209 K HA 0.356 4.676 4.320 -0.000 0.000 0.269 209 K C -0.042 176.524 176.600 -0.057 0.000 0.987 209 K CA -0.761 55.512 56.287 -0.024 0.000 0.865 209 K CB 1.526 34.017 32.500 -0.016 0.000 1.090 209 K HN 0.381 nan 8.250 nan 0.000 0.450 210 V N -0.163 119.688 119.914 -0.104 0.000 2.769 210 V HA 0.567 4.686 4.120 -0.000 0.000 0.312 210 V C 0.054 176.050 176.094 -0.163 0.000 1.058 210 V CA -1.193 61.023 62.300 -0.140 0.000 0.952 210 V CB 1.479 33.194 31.823 -0.179 0.000 1.019 210 V HN 0.658 nan 8.190 nan 0.000 0.445 211 M N 4.225 123.735 119.600 -0.149 0.000 2.180 211 M HA 0.561 5.041 4.480 -0.000 0.000 0.358 211 M C -0.644 175.538 176.300 -0.196 0.000 1.233 211 M CA 0.061 55.273 55.300 -0.146 0.000 1.114 211 M CB 1.044 33.582 32.600 -0.104 0.000 1.594 211 M HN 0.538 nan 8.290 nan 0.000 0.467 212 I N 2.159 122.601 120.570 -0.213 0.000 2.509 212 I HA 0.373 4.543 4.170 -0.000 0.000 0.293 212 I C -0.508 175.519 176.117 -0.150 0.000 1.020 212 I CA -0.635 60.518 61.300 -0.244 0.000 1.088 212 I CB 2.079 39.839 38.000 -0.400 0.000 1.267 212 I HN 0.706 nan 8.210 nan 0.000 0.430 213 E N 5.182 125.300 120.200 -0.137 0.000 2.165 213 E HA 0.311 4.661 4.350 -0.000 0.000 0.266 213 E C -0.925 175.625 176.600 -0.085 0.000 0.889 213 E CA -0.824 55.523 56.400 -0.088 0.000 0.756 213 E CB 2.709 32.364 29.700 -0.076 0.000 1.131 213 E HN 0.339 nan 8.360 nan 0.000 0.411 214 K N 2.332 122.705 120.400 -0.045 0.000 2.240 214 K HA 0.286 4.606 4.320 -0.000 0.000 0.271 214 K C -1.049 175.544 176.600 -0.013 0.000 1.018 214 K CA -0.228 56.043 56.287 -0.026 0.000 0.874 214 K CB 1.027 33.539 32.500 0.019 0.000 1.098 214 K HN 0.330 nan 8.250 nan 0.000 0.458 215 T N 3.113 117.657 114.554 -0.016 0.000 2.779 215 T HA 0.261 4.611 4.350 -0.000 0.000 0.280 215 T C -0.313 174.392 174.700 0.008 0.000 0.987 215 T CA -0.691 61.405 62.100 -0.006 0.000 0.966 215 T CB 1.341 70.201 68.868 -0.014 0.000 0.933 215 T HN 0.738 nan 8.240 nan 0.000 0.442 216 T N 0.610 115.173 114.554 0.014 0.000 2.950 216 T HA 0.606 4.956 4.350 -0.000 0.000 0.288 216 T C -0.165 174.545 174.700 0.018 0.000 1.035 216 T CA -1.207 60.907 62.100 0.023 0.000 1.028 216 T CB 1.052 69.937 68.868 0.029 0.000 1.109 216 T HN 0.355 nan 8.240 nan 0.000 0.514 217 K N 0.023 120.436 120.400 0.022 0.000 2.355 217 K HA 0.469 4.789 4.320 -0.000 0.000 0.270 217 K C 1.141 177.750 176.600 0.016 0.000 1.003 217 K CA 0.655 56.953 56.287 0.018 0.000 0.957 217 K CB 0.435 32.948 32.500 0.022 0.000 0.939 217 K HN 1.013 nan 8.250 nan 0.000 0.482 218 G N 0.107 108.914 108.800 0.013 0.000 2.672 218 G HA2 -0.024 3.936 3.960 -0.000 0.000 0.197 218 G HA3 -0.024 3.936 3.960 -0.000 0.000 0.197 218 G C 0.720 175.624 174.900 0.008 0.000 0.995 218 G CA 0.175 45.282 45.100 0.011 0.000 0.754 218 G HN 1.004 nan 8.290 nan 0.000 0.505 219 G N -0.342 108.462 108.800 0.006 0.000 2.217 219 G HA2 -0.146 3.814 3.960 -0.000 0.000 0.246 219 G HA3 -0.146 3.814 3.960 -0.000 0.000 0.246 219 G C 0.726 175.627 174.900 0.002 0.000 0.990 219 G CA 1.339 46.441 45.100 0.004 0.000 0.627 219 G HN 1.705 nan 8.290 nan 0.000 0.522 220 Q N 1.188 120.990 119.800 0.004 0.000 2.535 220 Q HA 0.628 4.968 4.340 -0.000 0.000 0.228 220 Q C 0.588 176.588 176.000 0.000 0.000 1.062 220 Q CA 0.275 56.080 55.803 0.003 0.000 0.967 220 Q CB 0.455 29.197 28.738 0.005 0.000 1.273 220 Q HN 1.417 nan 8.270 nan 0.000 0.554 221 A N 2.251 125.070 122.820 -0.001 0.000 2.507 221 A HA 0.350 4.670 4.320 -0.000 0.000 0.235 221 A C -1.834 175.747 177.584 -0.004 0.000 1.070 221 A CA -0.808 51.226 52.037 -0.004 0.000 0.768 221 A CB -0.858 18.139 19.000 -0.004 0.000 1.011 221 A HN 0.736 nan 8.150 nan 0.000 0.502 222 P HA 0.307 nan 4.420 nan 0.000 0.274 222 P C -0.791 176.504 177.300 -0.008 0.000 1.237 222 P CA -0.260 62.834 63.100 -0.011 0.000 0.793 222 P CB 0.617 32.303 31.700 -0.023 0.000 0.977 223 V N 2.584 122.496 119.914 -0.002 0.000 2.383 223 V HA 0.169 4.289 4.120 -0.000 0.000 0.275 223 V C 0.651 176.744 176.094 -0.001 0.000 1.036 223 V CA -0.330 61.973 62.300 0.005 0.000 0.889 223 V CB 0.598 32.433 31.823 0.019 0.000 0.985 223 V HN 0.473 nan 8.190 nan 0.000 0.459 224 Q N 3.133 122.930 119.800 -0.005 0.000 2.256 224 Q HA 0.572 4.912 4.340 -0.000 0.000 0.254 224 Q C 0.124 176.126 176.000 0.002 0.000 0.916 224 Q CA -0.272 55.522 55.803 -0.016 0.000 0.932 224 Q CB 1.854 30.578 28.738 -0.023 0.000 1.207 224 Q HN 0.971 nan 8.270 nan 0.000 0.426 225 T N -1.030 113.520 114.554 -0.006 0.000 2.804 225 T HA 0.546 4.896 4.350 -0.000 0.000 0.290 225 T C -0.630 174.040 174.700 -0.050 0.000 1.099 225 T CA -1.041 61.073 62.100 0.023 0.000 1.011 225 T CB 1.758 70.706 68.868 0.134 0.000 1.291 225 T HN 0.438 nan 8.240 nan 0.000 0.523 226 E N -0.379 119.803 120.200 -0.029 0.000 2.238 226 E HA 0.633 4.983 4.350 -0.000 0.000 0.267 226 E C -0.993 175.520 176.600 -0.145 0.000 0.887 226 E CA -1.259 55.082 56.400 -0.099 0.000 0.769 226 E CB 2.295 31.973 29.700 -0.037 0.000 1.187 226 E HN 0.895 nan 8.360 nan 0.000 0.416 227 A N 1.754 124.396 122.820 -0.297 0.000 2.325 227 A HA 0.583 4.903 4.320 -0.000 0.000 0.333 227 A C -0.441 177.093 177.584 -0.083 0.000 1.155 227 A CA -0.623 51.263 52.037 -0.252 0.000 0.814 227 A CB 1.257 19.936 19.000 -0.534 0.000 1.206 227 A HN 0.486 nan 8.150 nan 0.000 0.482 228 S N 1.427 117.134 115.700 0.012 0.000 2.508 228 S HA 0.418 4.888 4.470 -0.000 0.000 0.284 228 S C 0.202 174.816 174.600 0.023 0.000 1.192 228 S CA -0.362 57.850 58.200 0.021 0.000 1.070 228 S CB 0.602 63.831 63.200 0.048 0.000 1.004 228 S HN 0.548 nan 8.310 nan 0.000 0.493 229 I N 2.780 123.362 120.570 0.021 0.000 2.752 229 I HA -0.053 4.117 4.170 -0.000 0.000 0.289 229 I C 0.598 176.745 176.117 0.050 0.000 1.197 229 I CA 0.822 62.144 61.300 0.037 0.000 1.432 229 I CB 0.065 38.097 38.000 0.053 0.000 1.359 229 I HN 0.736 nan 8.210 nan 0.000 0.571 230 D N 3.049 123.482 120.400 0.056 0.000 2.839 230 D HA -0.178 4.462 4.640 -0.000 0.000 0.194 230 D C -0.238 176.094 176.300 0.053 0.000 0.988 230 D CA 1.173 55.206 54.000 0.055 0.000 1.009 230 D CB -0.528 40.302 40.800 0.050 0.000 1.067 230 D HN 0.554 nan 8.370 nan 0.000 0.444 231 Q N -0.055 119.779 119.800 0.057 0.000 2.330 231 Q HA 0.542 4.882 4.340 -0.000 0.000 0.269 231 Q C -0.861 175.175 176.000 0.060 0.000 1.022 231 Q CA -0.825 55.012 55.803 0.058 0.000 0.796 231 Q CB 1.766 30.544 28.738 0.067 0.000 1.271 231 Q HN 0.194 nan 8.270 nan 0.000 0.450 232 L N 3.792 125.025 121.223 0.018 0.000 2.628 232 L HA -0.009 4.331 4.340 -0.000 0.000 0.274 232 L C -1.365 175.448 176.870 -0.096 0.000 1.209 232 L CA 0.793 55.597 54.840 -0.059 0.000 0.930 232 L CB -0.290 41.677 42.059 -0.154 0.000 1.183 232 L HN 0.603 nan 8.230 nan 0.000 0.492 233 Y N 5.809 126.037 120.300 -0.119 0.000 2.367 233 Y HA 0.368 4.918 4.550 -0.000 0.000 0.342 233 Y C -0.086 175.827 175.900 0.021 0.000 0.979 233 Y CA -0.437 57.642 58.100 -0.035 0.000 1.161 233 Y CB 0.242 38.721 38.460 0.031 0.000 1.155 233 Y HN 0.591 nan 8.280 nan 0.000 0.503 234 H N 7.712 126.577 119.070 -0.341 0.000 2.502 234 H HA 0.366 4.922 4.556 -0.000 0.000 0.327 234 H C -0.878 174.310 175.328 -0.234 0.000 1.099 234 H CA 0.017 55.942 56.048 -0.204 0.000 1.323 234 H CB 0.986 30.654 29.762 -0.157 0.000 1.450 234 H HN 0.704 nan 8.280 nan 0.000 0.502 235 F N -1.009 118.907 119.950 -0.058 0.000 2.713 235 F HA 0.504 5.031 4.527 -0.000 0.000 0.311 235 F C -0.907 174.989 175.800 0.159 0.000 1.141 235 F CA -1.130 56.861 58.000 -0.015 0.000 0.939 235 F CB 1.243 40.251 39.000 0.013 0.000 1.325 235 F HN 0.382 nan 8.300 nan 0.000 0.453 236 T N 0.375 115.061 114.554 0.219 0.000 2.907 236 T HA 0.868 5.218 4.350 -0.000 0.000 0.292 236 T C -1.235 173.624 174.700 0.265 0.000 1.043 236 T CA -0.801 61.421 62.100 0.203 0.000 1.003 236 T CB 1.911 70.847 68.868 0.114 0.000 1.084 236 T HN 0.864 nan 8.240 nan 0.000 0.483 237 L N 1.268 122.688 121.223 0.328 0.000 2.445 237 L HA 0.587 4.927 4.340 -0.000 0.000 0.262 237 L C -0.097 176.949 176.870 0.294 0.000 0.974 237 L CA -1.132 53.852 54.840 0.240 0.000 0.822 237 L CB 2.553 44.672 42.059 0.100 0.000 1.339 237 L HN 0.620 nan 8.230 nan 0.000 0.409 238 K N 0.167 120.685 120.400 0.196 0.000 2.109 238 K HA 0.249 4.569 4.320 -0.000 0.000 0.243 238 K C -0.766 175.920 176.600 0.143 0.000 1.006 238 K CA -0.963 55.445 56.287 0.202 0.000 0.917 238 K CB 0.863 33.437 32.500 0.123 0.000 1.081 238 K HN 0.523 nan 8.250 nan 0.000 0.468 239 D N -0.001 120.477 120.400 0.130 0.000 2.586 239 D HA -0.017 4.623 4.640 -0.000 0.000 0.234 239 D C 0.817 177.151 176.300 0.056 0.000 1.132 239 D CA 2.107 56.148 54.000 0.068 0.000 0.860 239 D CB 0.026 40.873 40.800 0.077 0.000 1.159 239 D HN 0.671 nan 8.370 nan 0.000 0.490 240 G N 2.795 111.618 108.800 0.038 0.000 2.159 240 G HA2 -0.264 3.696 3.960 -0.000 0.000 0.256 240 G HA3 -0.264 3.696 3.960 -0.000 0.000 0.256 240 G C 0.161 175.078 174.900 0.029 0.000 0.977 240 G CA 0.276 45.394 45.100 0.031 0.000 0.652 240 G HN 0.590 nan 8.290 nan 0.000 0.531 241 E N 0.173 120.393 120.200 0.035 0.000 2.227 241 E HA 0.677 5.027 4.350 -0.000 0.000 0.268 241 E C 0.129 176.734 176.600 0.009 0.000 0.990 241 E CA -0.037 56.380 56.400 0.029 0.000 0.856 241 E CB 1.644 31.375 29.700 0.052 0.000 1.159 241 E HN 0.525 nan 8.360 nan 0.000 0.401 242 S N 0.670 116.366 115.700 -0.006 0.000 2.588 242 S HA 0.694 5.164 4.470 -0.000 0.000 0.275 242 S C -0.554 174.006 174.600 -0.066 0.000 1.130 242 S CA -0.981 57.197 58.200 -0.037 0.000 0.855 242 S CB 0.829 64.007 63.200 -0.036 0.000 1.116 242 S HN 0.531 nan 8.310 nan 0.000 0.472 243 I N -1.264 119.224 120.570 -0.137 0.000 2.750 243 I HA 0.793 4.963 4.170 -0.000 0.000 0.308 243 I C -0.669 175.325 176.117 -0.205 0.000 1.016 243 I CA -0.886 60.284 61.300 -0.217 0.000 1.098 243 I CB 1.794 39.523 38.000 -0.451 0.000 1.279 243 I HN 0.776 nan 8.210 nan 0.000 0.454 244 K N 3.698 123.978 120.400 -0.201 0.000 2.565 244 K HA 0.516 4.835 4.320 -0.000 0.000 0.249 244 K C -1.781 174.693 176.600 -0.210 0.000 0.958 244 K CA -0.679 55.501 56.287 -0.178 0.000 0.806 244 K CB 2.326 34.752 32.500 -0.123 0.000 1.194 244 K HN 0.642 nan 8.250 nan 0.000 0.434 245 V N 4.237 124.011 119.914 -0.233 0.000 2.405 245 V HA 0.038 4.158 4.120 -0.000 0.000 0.264 245 V C 1.460 177.444 176.094 -0.184 0.000 1.048 245 V CA 0.022 62.178 62.300 -0.241 0.000 0.966 245 V CB 0.546 32.199 31.823 -0.283 0.000 1.015 245 V HN 0.996 nan 8.190 nan 0.000 0.477 246 T N 0.196 114.655 114.554 -0.158 0.000 3.081 246 T HA -0.010 4.340 4.350 -0.000 0.000 0.255 246 T C 0.821 175.453 174.700 -0.112 0.000 1.113 246 T CA 0.628 62.655 62.100 -0.121 0.000 1.082 246 T CB -0.202 68.606 68.868 -0.101 0.000 0.939 246 T HN 0.676 nan 8.240 nan 0.000 0.506 247 N N 0.653 119.274 118.700 -0.131 0.000 2.598 247 N HA 0.188 4.928 4.740 -0.000 0.000 0.295 247 N C -0.699 174.715 175.510 -0.160 0.000 1.729 247 N CA -0.663 52.312 53.050 -0.124 0.000 0.877 247 N CB -0.392 38.034 38.487 -0.101 0.000 1.405 247 N HN 0.266 nan 8.380 nan 0.000 0.491 248 L N 1.679 122.797 121.223 -0.174 0.000 2.534 248 L HA 0.397 4.737 4.340 -0.000 0.000 0.271 248 L C -2.402 174.344 176.870 -0.207 0.000 1.178 248 L CA -1.002 53.717 54.840 -0.203 0.000 0.907 248 L CB 0.123 42.058 42.059 -0.207 0.000 1.164 248 L HN 0.126 nan 8.230 nan 0.000 0.482 249 P HA 0.093 nan 4.420 nan 0.000 0.272 249 P C -0.843 176.357 177.300 -0.167 0.000 1.223 249 P CA -0.370 62.514 63.100 -0.360 0.000 0.784 249 P CB 0.582 31.683 31.700 -0.999 0.000 0.923 250 V N 2.076 121.950 119.914 -0.068 0.000 2.637 250 V HA 0.347 4.467 4.120 -0.000 0.000 0.296 250 V C 1.561 177.693 176.094 0.064 0.000 1.046 250 V CA 1.589 63.893 62.300 0.007 0.000 1.066 250 V CB -0.292 31.540 31.823 0.014 0.000 0.968 250 V HN 1.021 nan 8.190 nan 0.000 0.483 251 G N 3.499 112.350 108.800 0.085 0.000 2.131 251 G HA2 -0.169 3.791 3.960 -0.000 0.000 0.223 251 G HA3 -0.169 3.791 3.960 -0.000 0.000 0.223 251 G C -0.202 174.795 174.900 0.162 0.000 0.990 251 G CA -0.068 45.107 45.100 0.126 0.000 0.671 251 G HN 0.746 nan 8.290 nan 0.000 0.521 252 V N 1.182 121.179 119.914 0.138 0.000 2.398 252 V HA 0.475 4.594 4.120 -0.000 0.000 0.286 252 V C -0.076 176.132 176.094 0.189 0.000 1.026 252 V CA -0.888 61.503 62.300 0.152 0.000 0.868 252 V CB 1.691 33.560 31.823 0.078 0.000 0.982 252 V HN 0.242 nan 8.190 nan 0.000 0.443 253 D N 3.835 124.319 120.400 0.140 0.000 2.345 253 D HA 0.479 5.118 4.640 -0.000 0.000 0.247 253 D C -0.608 175.792 176.300 0.167 0.000 1.108 253 D CA 0.509 54.554 54.000 0.075 0.000 0.894 253 D CB 0.975 41.794 40.800 0.033 0.000 1.203 253 D HN 0.584 nan 8.370 nan 0.000 0.430 254 Y N -1.483 118.840 120.300 0.040 0.000 2.597 254 Y HA 0.698 5.248 4.550 -0.000 0.000 0.340 254 Y C -1.567 174.372 175.900 0.066 0.000 1.097 254 Y CA -1.251 56.879 58.100 0.049 0.000 1.037 254 Y CB 0.914 39.398 38.460 0.040 0.000 1.305 254 Y HN 0.080 nan 8.280 nan 0.000 0.463 255 V N 2.591 122.646 119.914 0.235 0.000 2.638 255 V HA 0.617 4.737 4.120 -0.000 0.000 0.306 255 V C -0.943 175.343 176.094 0.321 0.000 1.052 255 V CA -0.881 61.536 62.300 0.197 0.000 0.885 255 V CB 1.854 33.748 31.823 0.118 0.000 0.999 255 V HN 0.745 nan 8.190 nan 0.000 0.424 256 V N 3.611 123.751 119.914 0.377 0.000 2.417 256 V HA 0.723 4.843 4.120 -0.000 0.000 0.291 256 V C 0.240 176.612 176.094 0.463 0.000 1.024 256 V CA -0.369 62.202 62.300 0.452 0.000 0.861 256 V CB 1.829 33.999 31.823 0.578 0.000 0.985 256 V HN 1.034 nan 8.190 nan 0.000 0.436 257 T N 0.865 115.616 114.554 0.329 0.000 2.908 257 T HA 0.717 5.067 4.350 -0.000 0.000 0.290 257 T C -0.756 173.927 174.700 -0.029 0.000 1.034 257 T CA -0.727 61.509 62.100 0.228 0.000 1.010 257 T CB 2.488 71.420 68.868 0.108 0.000 1.068 257 T HN 0.720 nan 8.240 nan 0.000 0.481 258 E N 0.691 120.775 120.200 -0.194 0.000 2.207 258 E HA 0.353 4.703 4.350 -0.000 0.000 0.270 258 E C -0.882 175.509 176.600 -0.349 0.000 0.927 258 E CA -0.768 55.239 56.400 -0.655 0.000 0.799 258 E CB 1.224 30.432 29.700 -0.820 0.000 1.172 258 E HN 0.649 nan 8.360 nan 0.000 0.404 259 D N 1.695 121.838 120.400 -0.427 0.000 2.390 259 D HA -0.018 4.622 4.640 -0.000 0.000 0.236 259 D C -0.632 175.309 176.300 -0.599 0.000 1.189 259 D CA 0.404 54.114 54.000 -0.484 0.000 0.887 259 D CB 0.499 40.920 40.800 -0.632 0.000 1.198 259 D HN 0.304 nan 8.370 nan 0.000 0.444 260 D N 0.286 120.388 120.400 -0.496 0.000 2.343 260 D HA 0.009 4.649 4.640 -0.000 0.000 0.255 260 D C -0.499 175.501 176.300 -0.499 0.000 1.187 260 D CA 0.097 53.899 54.000 -0.330 0.000 0.875 260 D CB 0.171 40.864 40.800 -0.178 0.000 1.136 260 D HN 0.271 nan 8.370 nan 0.000 0.469 261 Y N 2.288 122.610 120.300 0.037 0.000 2.696 261 Y HA 0.230 4.780 4.550 -0.000 0.000 0.260 261 Y C 1.729 177.728 175.900 0.164 0.000 1.165 261 Y CA -0.399 57.756 58.100 0.092 0.000 1.189 261 Y CB 0.429 38.945 38.460 0.095 0.000 1.180 261 Y HN 0.337 nan 8.280 nan 0.000 0.538 262 K N 0.142 120.652 120.400 0.183 0.000 2.147 262 K HA -0.152 4.168 4.320 -0.000 0.000 0.205 262 K C 2.028 178.694 176.600 0.109 0.000 1.049 262 K CA 1.768 58.136 56.287 0.135 0.000 0.936 262 K CB -0.047 32.496 32.500 0.072 0.000 0.722 262 K HN 0.324 nan 8.250 nan 0.000 0.446 263 S N 0.818 116.574 115.700 0.094 0.000 2.481 263 S HA -0.063 4.407 4.470 -0.000 0.000 0.231 263 S C 1.278 175.938 174.600 0.100 0.000 0.996 263 S CA 0.683 58.926 58.200 0.072 0.000 0.942 263 S CB -0.028 63.197 63.200 0.042 0.000 0.768 263 S HN 0.282 nan 8.310 nan 0.000 0.520 264 E N 0.977 121.284 120.200 0.179 0.000 2.463 264 E HA 0.132 4.482 4.350 -0.000 0.000 0.193 264 E C -0.444 176.226 176.600 0.117 0.000 1.041 264 E CA -0.291 56.228 56.400 0.199 0.000 0.879 264 E CB 0.139 30.041 29.700 0.337 0.000 0.997 264 E HN 0.248 nan 8.360 nan 0.000 0.478 265 K N -0.523 119.924 120.400 0.078 0.000 3.251 265 K HA -0.191 4.129 4.320 -0.000 0.000 0.282 265 K C -0.985 175.522 176.600 -0.154 0.000 1.201 265 K CA 0.783 57.040 56.287 -0.050 0.000 0.827 265 K CB -2.684 29.741 32.500 -0.125 0.000 1.286 265 K HN 0.244 nan 8.250 nan 0.000 0.503 266 Y N 1.053 121.395 120.300 0.071 0.000 2.334 266 Y HA 0.307 4.857 4.550 -0.000 0.000 0.328 266 Y C 1.479 177.424 175.900 0.076 0.000 1.130 266 Y CA 0.021 58.172 58.100 0.085 0.000 1.163 266 Y CB 1.411 39.983 38.460 0.186 0.000 1.207 266 Y HN 0.158 nan 8.280 nan 0.000 0.471 267 T N -0.865 113.803 114.554 0.189 0.000 2.895 267 T HA 0.670 5.020 4.350 -0.000 0.000 0.283 267 T C -0.463 174.326 174.700 0.148 0.000 1.014 267 T CA -0.770 61.411 62.100 0.136 0.000 1.037 267 T CB 1.374 70.281 68.868 0.065 0.000 1.006 267 T HN 0.526 nan 8.240 nan 0.000 0.468 268 T N 3.199 117.828 114.554 0.124 0.000 2.812 268 T HA 0.496 4.845 4.350 -0.000 0.000 0.282 268 T C -0.614 174.130 174.700 0.073 0.000 0.990 268 T CA -0.726 61.447 62.100 0.121 0.000 0.960 268 T CB 1.013 69.987 68.868 0.176 0.000 0.948 268 T HN 0.807 nan 8.240 nan 0.000 0.438 269 N N 1.848 120.573 118.700 0.042 0.000 2.362 269 N HA 0.577 5.316 4.740 -0.000 0.000 0.298 269 N C -1.230 174.226 175.510 -0.090 0.000 1.048 269 N CA -0.572 52.470 53.050 -0.014 0.000 0.858 269 N CB 1.129 39.609 38.487 -0.011 0.000 1.218 269 N HN 0.286 nan 8.380 nan 0.000 0.488 270 V N 2.518 122.322 119.914 -0.182 0.000 2.357 270 V HA 0.325 4.445 4.120 -0.000 0.000 0.284 270 V C -0.165 175.788 176.094 -0.235 0.000 1.018 270 V CA -0.767 61.295 62.300 -0.397 0.000 0.841 270 V CB 1.132 32.620 31.823 -0.559 0.000 0.991 270 V HN 0.700 nan 8.190 nan 0.000 0.437 271 E N 4.017 124.099 120.200 -0.196 0.000 2.109 271 E HA 0.470 4.820 4.350 -0.000 0.000 0.278 271 E C -1.414 175.132 176.600 -0.090 0.000 0.954 271 E CA -0.457 55.880 56.400 -0.104 0.000 0.779 271 E CB 1.776 31.440 29.700 -0.060 0.000 1.093 271 E HN 0.517 nan 8.360 nan 0.000 0.401 272 V N 4.185 124.062 119.914 -0.063 0.000 2.318 272 V HA 0.188 4.308 4.120 -0.000 0.000 0.271 272 V C 0.000 176.091 176.094 -0.006 0.000 1.030 272 V CA -0.403 61.882 62.300 -0.025 0.000 0.844 272 V CB 1.095 32.907 31.823 -0.020 0.000 1.015 272 V HN 0.565 nan 8.190 nan 0.000 0.460 273 S N 7.887 123.591 115.700 0.006 0.000 2.542 273 S HA 0.501 4.971 4.470 -0.000 0.000 0.245 273 S C -2.533 172.077 174.600 0.015 0.000 1.325 273 S CA -1.360 56.843 58.200 0.006 0.000 1.176 273 S CB 1.125 64.325 63.200 0.000 0.000 1.045 273 S HN 0.547 nan 8.310 nan 0.000 0.481 274 P HA 0.156 nan 4.420 nan 0.000 0.280 274 P C -0.652 176.655 177.300 0.013 0.000 1.244 274 P CA -0.341 62.773 63.100 0.023 0.000 0.784 274 P CB 0.526 32.242 31.700 0.027 0.000 0.913 275 Q N 2.140 121.946 119.800 0.010 0.000 2.300 275 Q HA -0.042 4.298 4.340 -0.000 0.000 0.280 275 Q C 0.204 176.207 176.000 0.006 0.000 1.033 275 Q CA 0.520 56.326 55.803 0.005 0.000 0.903 275 Q CB -0.169 28.570 28.738 0.001 0.000 1.195 275 Q HN 0.429 nan 8.270 nan 0.000 0.386 276 D N 1.354 121.756 120.400 0.004 0.000 3.012 276 D HA -0.158 4.482 4.640 -0.000 0.000 0.222 276 D C -0.574 175.729 176.300 0.006 0.000 1.167 276 D CA 1.435 55.438 54.000 0.004 0.000 0.854 276 D CB -0.960 39.843 40.800 0.005 0.000 1.107 276 D HN 0.690 nan 8.370 nan 0.000 0.421 277 G N -1.517 107.287 108.800 0.006 0.000 3.176 277 G HA2 0.753 4.713 3.960 -0.000 0.000 0.272 277 G HA3 0.753 4.713 3.960 -0.000 0.000 0.272 277 G C -0.865 174.038 174.900 0.004 0.000 1.349 277 G CA -0.009 45.095 45.100 0.006 0.000 0.953 277 G HN 0.558 nan 8.290 nan 0.000 0.559 278 A N -0.313 122.508 122.820 0.003 0.000 2.354 278 A HA 0.582 4.902 4.320 -0.000 0.000 0.281 278 A C 0.237 177.820 177.584 -0.002 0.000 1.174 278 A CA -0.269 51.768 52.037 0.000 0.000 0.828 278 A CB 0.307 19.307 19.000 -0.001 0.000 1.099 278 A HN 0.842 nan 8.150 nan 0.000 0.516 279 V N 2.725 122.636 119.914 -0.004 0.000 2.775 279 V HA 0.288 4.408 4.120 -0.000 0.000 0.299 279 V C 0.462 176.549 176.094 -0.012 0.000 1.062 279 V CA -0.011 62.285 62.300 -0.008 0.000 1.063 279 V CB 1.040 32.858 31.823 -0.008 0.000 0.994 279 V HN 0.892 nan 8.190 nan 0.000 0.483 280 K N 2.838 123.227 120.400 -0.018 0.000 2.443 280 K HA 0.433 4.752 4.320 -0.000 0.000 0.252 280 K C -1.028 175.551 176.600 -0.036 0.000 0.933 280 K CA -0.575 55.697 56.287 -0.024 0.000 0.792 280 K CB 1.286 33.770 32.500 -0.026 0.000 1.185 280 K HN 0.697 nan 8.250 nan 0.000 0.425 281 N N 4.185 122.865 118.700 -0.034 0.000 2.417 281 N HA 0.384 5.124 4.740 -0.000 0.000 0.274 281 N C -0.962 174.523 175.510 -0.041 0.000 0.987 281 N CA -0.369 52.656 53.050 -0.043 0.000 0.912 281 N CB 1.467 39.935 38.487 -0.031 0.000 1.177 281 N HN 0.417 nan 8.380 nan 0.000 0.490 282 I N 1.430 121.965 120.570 -0.058 0.000 2.362 282 I HA 0.285 4.455 4.170 -0.000 0.000 0.289 282 I C 0.438 176.534 176.117 -0.035 0.000 0.994 282 I CA -0.863 60.410 61.300 -0.045 0.000 1.158 282 I CB 1.598 39.564 38.000 -0.056 0.000 1.315 282 I HN 0.413 nan 8.210 nan 0.000 0.451 283 A N 5.629 128.440 122.820 -0.014 0.000 2.671 283 A HA 0.716 5.036 4.320 -0.000 0.000 0.306 283 A C 0.478 178.070 177.584 0.013 0.000 1.473 283 A CA 0.251 52.289 52.037 0.001 0.000 1.155 283 A CB -0.648 18.355 19.000 0.005 0.000 1.123 283 A HN 0.986 nan 8.150 nan 0.000 0.545 284 G N 0.744 109.559 108.800 0.025 0.000 2.325 284 G HA2 0.231 4.191 3.960 -0.000 0.000 0.295 284 G HA3 0.231 4.191 3.960 -0.000 0.000 0.295 284 G C -0.171 174.782 174.900 0.088 0.000 1.274 284 G CA -0.484 44.644 45.100 0.046 0.000 0.857 284 G HN 0.241 nan 8.290 nan 0.000 0.499 285 N N -0.396 118.372 118.700 0.114 0.000 2.254 285 N HA 0.254 4.993 4.740 -0.000 0.000 0.190 285 N C 0.180 175.893 175.510 0.339 0.000 1.107 285 N CA 0.759 53.932 53.050 0.205 0.000 0.869 285 N CB 1.179 39.725 38.487 0.098 0.000 0.983 285 N HN 0.444 nan 8.380 nan 0.000 0.487 286 S N -0.368 115.460 115.700 0.214 0.000 2.549 286 S HA 0.417 4.887 4.470 -0.000 0.000 0.280 286 S C -0.194 174.476 174.600 0.116 0.000 1.109 286 S CA -0.644 57.687 58.200 0.219 0.000 0.905 286 S CB 1.193 64.473 63.200 0.134 0.000 1.081 286 S HN 0.237 nan 8.310 nan 0.000 0.477 287 T N 1.384 116.023 114.554 0.142 0.000 2.788 287 T HA 0.499 4.849 4.350 -0.000 0.000 0.287 287 T C 0.335 175.054 174.700 0.031 0.000 1.007 287 T CA -0.506 61.627 62.100 0.055 0.000 1.005 287 T CB 0.249 69.171 68.868 0.089 0.000 1.012 287 T HN 0.688 nan 8.240 nan 0.000 0.530 288 E N 0.064 120.256 120.200 -0.013 0.000 2.605 288 E HA 0.103 4.453 4.350 -0.000 0.000 0.255 288 E C 0.107 176.667 176.600 -0.066 0.000 1.369 288 E CA -0.524 55.858 56.400 -0.030 0.000 1.017 288 E CB 0.294 29.969 29.700 -0.042 0.000 1.086 288 E HN 0.691 nan 8.360 nan 0.000 0.605 289 Q N 1.496 121.253 119.800 -0.073 0.000 2.348 289 Q HA -0.023 4.317 4.340 -0.000 0.000 0.251 289 Q C -0.734 175.145 176.000 -0.202 0.000 1.113 289 Q CA -0.098 55.632 55.803 -0.122 0.000 0.902 289 Q CB 0.348 29.046 28.738 -0.066 0.000 1.333 289 Q HN 0.234 nan 8.270 nan 0.000 0.457 290 E N 2.290 122.243 120.200 -0.412 0.000 2.314 290 E HA 0.288 4.638 4.350 -0.000 0.000 0.262 290 E C -0.677 175.673 176.600 -0.416 0.000 1.093 290 E CA -0.220 55.895 56.400 -0.474 0.000 0.908 290 E CB 1.516 30.762 29.700 -0.756 0.000 1.091 290 E HN 0.481 nan 8.360 nan 0.000 0.425 291 T N 0.799 115.235 114.554 -0.196 0.000 2.812 291 T HA 0.213 4.563 4.350 -0.000 0.000 0.282 291 T C -0.046 174.700 174.700 0.077 0.000 0.990 291 T CA -0.777 61.299 62.100 -0.039 0.000 0.960 291 T CB 1.023 69.891 68.868 0.001 0.000 0.948 291 T HN 0.458 nan 8.240 nan 0.000 0.438 292 S N 2.952 118.778 115.700 0.209 0.000 2.549 292 S HA 0.420 4.890 4.470 -0.000 0.000 0.286 292 S C 0.626 175.286 174.600 0.101 0.000 1.314 292 S CA -0.522 57.807 58.200 0.214 0.000 1.062 292 S CB 0.166 63.472 63.200 0.176 0.000 0.865 292 S HN 0.839 nan 8.310 nan 0.000 0.498 293 T N -0.902 113.698 114.554 0.077 0.000 2.804 293 T HA 0.430 4.780 4.350 -0.000 0.000 0.272 293 T C 0.563 175.280 174.700 0.028 0.000 0.986 293 T CA -0.177 61.951 62.100 0.046 0.000 0.999 293 T CB 0.627 69.519 68.868 0.039 0.000 1.307 293 T HN 0.615 nan 8.240 nan 0.000 0.586 294 D N -0.583 119.829 120.400 0.019 0.000 2.371 294 D HA -0.031 4.609 4.640 -0.000 0.000 0.221 294 D C 0.168 176.470 176.300 0.004 0.000 0.986 294 D CA 0.463 54.468 54.000 0.008 0.000 0.899 294 D CB -0.103 40.702 40.800 0.009 0.000 0.902 294 D HN 0.245 nan 8.370 nan 0.000 0.530 295 K N 1.456 121.863 120.400 0.012 0.000 2.174 295 K HA 0.170 4.490 4.320 -0.000 0.000 0.275 295 K C -0.234 176.370 176.600 0.006 0.000 1.015 295 K CA -0.631 55.662 56.287 0.009 0.000 0.933 295 K CB 1.012 33.520 32.500 0.015 0.000 1.025 295 K HN 0.022 nan 8.250 nan 0.000 0.463 296 D N 2.188 122.586 120.400 -0.004 0.000 2.425 296 D HA 0.029 4.669 4.640 -0.000 0.000 0.247 296 D C 0.072 176.371 176.300 -0.001 0.000 1.147 296 D CA 0.057 54.049 54.000 -0.013 0.000 0.879 296 D CB 0.616 41.404 40.800 -0.020 0.000 1.179 296 D HN 0.188 nan 8.370 nan 0.000 0.456 297 M N 1.780 121.379 119.600 -0.002 0.000 2.268 297 M HA 0.272 4.752 4.480 -0.000 0.000 0.344 297 M C -0.901 175.402 176.300 0.005 0.000 1.106 297 M CA -0.186 55.128 55.300 0.023 0.000 1.010 297 M CB 1.595 34.239 32.600 0.072 0.000 1.649 297 M HN 0.038 nan 8.290 nan 0.000 0.443 298 T N 6.655 121.219 114.554 0.017 0.000 2.809 298 T HA 0.651 5.001 4.350 -0.000 0.000 0.284 298 T C -0.588 174.131 174.700 0.031 0.000 0.992 298 T CA -0.351 61.758 62.100 0.014 0.000 0.957 298 T CB 0.425 69.296 68.868 0.005 0.000 0.942 298 T HN 0.596 nan 8.240 nan 0.000 0.439 299 I N 3.124 123.726 120.570 0.054 0.000 2.382 299 I HA 0.348 4.518 4.170 -0.000 0.000 0.286 299 I C -0.048 176.124 176.117 0.091 0.000 1.002 299 I CA -0.629 60.707 61.300 0.059 0.000 1.135 299 I CB 1.793 39.869 38.000 0.127 0.000 1.288 299 I HN 0.492 nan 8.210 nan 0.000 0.448 300 T N 6.133 120.696 114.554 0.014 0.000 2.770 300 T HA 0.506 4.855 4.350 -0.000 0.000 0.283 300 T C -0.550 174.167 174.700 0.028 0.000 0.988 300 T CA -0.344 61.800 62.100 0.073 0.000 0.957 300 T CB 0.599 69.484 68.868 0.028 0.000 0.930 300 T HN 0.072 nan 8.240 nan 0.000 0.443 301 F N 2.254 122.247 119.950 0.073 0.000 2.404 301 F HA 0.399 4.926 4.527 -0.000 0.000 0.354 301 F C 1.078 176.877 175.800 -0.001 0.000 1.122 301 F CA -0.720 57.331 58.000 0.085 0.000 1.080 301 F CB 1.215 40.350 39.000 0.227 0.000 1.131 301 F HN 0.354 nan 8.300 nan 0.000 0.471 302 T N 3.990 118.605 114.554 0.102 0.000 2.767 302 T HA 0.315 4.665 4.350 -0.000 0.000 0.284 302 T C -0.293 174.417 174.700 0.016 0.000 0.973 302 T CA -0.844 61.275 62.100 0.030 0.000 0.996 302 T CB 0.457 69.337 68.868 0.020 0.000 0.927 302 T HN 0.349 nan 8.240 nan 0.000 0.456 303 N N 3.346 122.008 118.700 -0.064 0.000 2.518 303 N HA 0.227 4.967 4.740 -0.000 0.000 0.254 303 N C -0.623 175.005 175.510 0.196 0.000 0.979 303 N CA -0.484 52.555 53.050 -0.017 0.000 0.930 303 N CB 1.970 40.161 38.487 -0.493 0.000 1.152 303 N HN 0.516 nan 8.380 nan 0.000 0.505 304 K N 1.898 122.425 120.400 0.212 0.000 2.182 304 K HA 0.352 4.672 4.320 -0.000 0.000 0.262 304 K C -0.903 175.699 176.600 0.003 0.000 0.957 304 K CA -0.519 55.833 56.287 0.109 0.000 0.842 304 K CB 1.454 33.978 32.500 0.040 0.000 1.099 304 K HN 0.315 nan 8.250 nan 0.000 0.438 305 K N 3.265 123.568 120.400 -0.163 0.000 2.482 305 K HA 0.410 4.730 4.320 -0.000 0.000 0.251 305 K C -1.759 174.596 176.600 -0.407 0.000 0.936 305 K CA -0.785 55.241 56.287 -0.436 0.000 0.791 305 K CB 1.848 33.822 32.500 -0.877 0.000 1.213 305 K HN 0.360 nan 8.250 nan 0.000 0.428 306 V N 3.881 123.527 119.914 -0.446 0.000 2.925 306 V HA 0.554 4.674 4.120 -0.000 0.000 0.311 306 V C -0.733 175.043 176.094 -0.530 0.000 1.104 306 V CA -0.935 61.126 62.300 -0.400 0.000 0.954 306 V CB 1.497 33.223 31.823 -0.161 0.000 1.022 306 V HN 0.622 nan 8.190 nan 0.000 0.427 307 F N 0.000 119.926 119.950 -0.040 0.000 2.286 307 F HA 0.000 4.527 4.527 -0.000 0.000 0.279 307 F CA 0.000 57.981 58.000 -0.032 0.000 1.383 307 F CB 0.000 38.984 39.000 -0.027 0.000 1.145 307 F HN 0.000 nan 8.300 nan 0.000 0.574