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 3ibq_1_A DATA FIRST_RESID 2 DATA SEQUENCE STXLVAEDLS AVGGISLSSA LPVLTAXQYD VAALPTSLLS THTSGYGTPA DATA SEQUENCE VVDLSTWLPQ VFAHWTRAQL HFDQALIGYV GSVALCQQIT TYLEQQTLSL DATA SEQUENCE LVVDPVLGDL GQLYQGFDQD YVAAXRQLIQ QADVILPNTT EAALLTGAPY DATA SEQUENCE QVTPDLEVIL PALQAQLKTG AHAVITDVQR ADQIGCAWLD EAGHVQYCGA DATA SEQUENCE RRLPGHYNGT GDTLAAVIAG LLGRGYPLAP TLARANQWLN XAVAETIAQN DATA SEQUENCE RTDDRQGVAL GDLLQAILAL NE 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 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.705 174.600 0.175 0.000 1.055 2 S CA 0.000 58.242 58.200 0.069 0.000 1.107 2 S CB 0.000 63.265 63.200 0.109 0.000 0.593 6 V N 3.868 123.753 119.914 -0.048 0.000 2.409 6 V HA 0.903 5.020 4.120 -0.005 0.000 0.290 6 V C 0.107 176.236 176.094 0.059 0.000 1.017 6 V CA -0.025 62.278 62.300 0.005 0.000 0.841 6 V CB 1.469 33.299 31.823 0.011 0.000 1.003 6 V HN 0.992 nan 8.190 nan 0.000 0.426 7 A N 5.294 128.159 122.820 0.075 0.000 2.293 7 A HA 0.891 5.208 4.320 -0.005 0.000 0.312 7 A C -0.186 177.471 177.584 0.121 0.000 1.309 7 A CA -0.366 51.738 52.037 0.112 0.000 0.839 7 A CB 0.543 19.622 19.000 0.132 0.000 1.155 7 A HN 1.014 nan 8.150 nan 0.000 0.501 8 E N 2.071 122.354 120.200 0.139 0.000 2.422 8 E HA 0.252 4.599 4.350 -0.005 0.000 0.280 8 E C -1.616 175.094 176.600 0.184 0.000 1.091 8 E CA -1.062 55.443 56.400 0.175 0.000 0.849 8 E CB 0.530 30.325 29.700 0.158 0.000 1.353 8 E HN 0.518 nan 8.360 nan 0.000 0.449 9 D N 1.319 121.861 120.400 0.237 0.000 2.472 9 D HA 0.077 4.715 4.640 -0.005 0.000 0.237 9 D C -0.408 175.954 176.300 0.103 0.000 1.141 9 D CA -0.168 53.941 54.000 0.183 0.000 0.875 9 D CB 1.250 42.138 40.800 0.147 0.000 1.192 9 D HN 0.259 nan 8.370 nan 0.000 0.450 10 L N 1.958 123.227 121.223 0.077 0.000 2.298 10 L HA 0.275 4.612 4.340 -0.005 0.000 0.284 10 L C -0.729 176.148 176.870 0.013 0.000 1.013 10 L CA -0.523 54.344 54.840 0.045 0.000 0.824 10 L CB 1.412 43.495 42.059 0.040 0.000 1.221 10 L HN 0.473 nan 8.230 nan 0.000 0.418 11 S N 3.464 119.168 115.700 0.006 0.000 2.437 11 S HA 0.682 5.149 4.470 -0.005 0.000 0.305 11 S C 1.098 175.669 174.600 -0.048 0.000 1.109 11 S CA -0.247 57.937 58.200 -0.028 0.000 1.099 11 S CB 1.599 64.792 63.200 -0.012 0.000 1.004 11 S HN 0.854 nan 8.310 nan 0.000 0.475 12 A N 3.707 126.479 122.820 -0.080 0.000 1.883 12 A HA 0.111 4.428 4.320 -0.005 0.000 0.217 12 A C 0.859 178.379 177.584 -0.107 0.000 1.186 12 A CA 1.201 53.188 52.037 -0.084 0.000 0.624 12 A CB -0.557 18.387 19.000 -0.093 0.000 0.822 12 A HN 0.753 nan 8.150 nan 0.000 0.444 13 V N -1.608 118.195 119.914 -0.185 0.000 2.435 13 V HA 0.629 4.747 4.120 -0.005 0.000 0.290 13 V C 0.977 176.911 176.094 -0.268 0.000 1.030 13 V CA 0.463 62.614 62.300 -0.247 0.000 0.881 13 V CB 0.965 32.546 31.823 -0.403 0.000 0.983 13 V HN 0.973 nan 8.190 nan 0.000 0.445 14 G N 2.757 111.492 108.800 -0.110 0.000 3.033 14 G HA2 0.102 4.059 3.960 -0.005 0.000 0.208 14 G HA3 0.102 4.059 3.960 -0.005 0.000 0.208 14 G C 0.957 175.965 174.900 0.180 0.000 1.006 14 G CA 0.075 45.212 45.100 0.061 0.000 0.808 14 G HN 1.963 nan 8.290 nan 0.000 0.499 15 G N 0.702 109.559 108.800 0.095 0.000 2.305 15 G HA2 -0.082 3.875 3.960 -0.005 0.000 0.287 15 G HA3 -0.082 3.875 3.960 -0.005 0.000 0.287 15 G C 0.542 175.500 174.900 0.096 0.000 1.036 15 G CA 1.549 46.700 45.100 0.085 0.000 0.887 15 G HN 1.978 nan 8.290 nan 0.000 0.505 16 I N -4.597 116.037 120.570 0.108 0.000 3.540 16 I HA 0.809 4.976 4.170 -0.005 0.000 0.288 16 I C 1.515 177.668 176.117 0.061 0.000 1.169 16 I CA -0.191 61.156 61.300 0.078 0.000 1.038 16 I CB 1.122 39.156 38.000 0.056 0.000 1.338 16 I HN 0.892 nan 8.210 nan 0.000 0.507 17 S N 0.959 116.690 115.700 0.051 0.000 4.105 17 S HA -0.381 4.086 4.470 -0.005 0.000 0.539 17 S C 1.178 175.815 174.600 0.062 0.000 1.658 17 S CA 1.403 59.639 58.200 0.059 0.000 3.958 17 S CB -1.522 61.714 63.200 0.060 0.000 1.434 17 S HN 0.971 nan 8.310 nan 0.000 0.537 18 L N 2.877 124.141 121.223 0.069 0.000 2.127 18 L HA -0.045 4.292 4.340 -0.005 0.000 0.211 18 L C 3.015 179.917 176.870 0.055 0.000 1.089 18 L CA 2.822 57.702 54.840 0.067 0.000 0.757 18 L CB -1.335 40.770 42.059 0.077 0.000 0.899 18 L HN 0.966 nan 8.230 nan 0.000 0.434 19 S N -1.960 113.769 115.700 0.048 0.000 2.419 19 S HA -0.147 4.320 4.470 -0.005 0.000 0.233 19 S C 1.984 176.608 174.600 0.040 0.000 1.016 19 S CA 1.238 59.462 58.200 0.040 0.000 0.974 19 S CB -0.661 62.559 63.200 0.032 0.000 0.786 19 S HN 0.638 nan 8.310 nan 0.000 0.492 20 S N 1.450 117.176 115.700 0.044 0.000 2.456 20 S HA 0.438 4.905 4.470 -0.005 0.000 0.224 20 S C 2.103 176.727 174.600 0.040 0.000 1.035 20 S CA 0.341 58.565 58.200 0.040 0.000 0.940 20 S CB -0.669 62.556 63.200 0.043 0.000 0.799 20 S HN 0.719 nan 8.310 nan 0.000 0.508 21 A N 2.307 125.154 122.820 0.045 0.000 1.908 21 A HA 0.104 4.421 4.320 -0.005 0.000 0.218 21 A C 2.225 179.836 177.584 0.044 0.000 1.181 21 A CA 1.329 53.392 52.037 0.043 0.000 0.627 21 A CB -0.946 18.079 19.000 0.042 0.000 0.818 21 A HN 0.500 nan 8.150 nan 0.000 0.445 22 L N -0.453 120.797 121.223 0.046 0.000 1.970 22 L HA -0.142 4.195 4.340 -0.005 0.000 0.212 22 L C -0.405 176.495 176.870 0.049 0.000 1.071 22 L CA 1.931 56.801 54.840 0.050 0.000 0.751 22 L CB -1.060 41.029 42.059 0.050 0.000 0.889 22 L HN 0.252 nan 8.230 nan 0.000 0.432 23 P HA -0.135 nan 4.420 nan 0.000 0.215 23 P C 1.902 179.224 177.300 0.036 0.000 1.157 23 P CA 1.176 64.294 63.100 0.031 0.000 0.868 23 P CB 0.034 31.744 31.700 0.018 0.000 0.788 24 V N -0.346 119.591 119.914 0.038 0.000 2.233 24 V HA -0.250 3.867 4.120 -0.005 0.000 0.247 24 V C 2.529 178.677 176.094 0.091 0.000 1.050 24 V CA 1.833 64.161 62.300 0.047 0.000 1.010 24 V CB -1.363 30.490 31.823 0.049 0.000 0.637 24 V HN 0.039 nan 8.190 nan 0.000 0.444 25 L N -0.509 120.771 121.223 0.096 0.000 2.046 25 L HA -0.168 4.169 4.340 -0.005 0.000 0.208 25 L C 2.661 179.660 176.870 0.216 0.000 1.077 25 L CA 1.947 56.877 54.840 0.149 0.000 0.747 25 L CB -0.925 41.163 42.059 0.049 0.000 0.896 25 L HN 0.381 nan 8.230 nan 0.000 0.432 26 T N 0.042 114.678 114.554 0.136 0.000 2.684 26 T HA -0.122 4.225 4.350 -0.005 0.000 0.267 26 T C 1.138 175.896 174.700 0.097 0.000 1.036 26 T CA 0.967 63.137 62.100 0.116 0.000 1.148 26 T CB -0.300 68.614 68.868 0.076 0.000 0.863 26 T HN 0.426 nan 8.240 nan 0.000 0.436 30 Y N 0.494 120.823 120.300 0.048 0.000 2.420 30 Y HA 0.363 4.910 4.550 -0.005 0.000 0.334 30 Y C 0.375 176.300 175.900 0.043 0.000 1.094 30 Y CA -0.853 57.276 58.100 0.048 0.000 1.126 30 Y CB 1.049 39.541 38.460 0.054 0.000 1.217 30 Y HN -0.054 nan 8.280 nan 0.000 0.462 31 D N 2.010 122.526 120.400 0.194 0.000 2.339 31 D HA 0.245 4.883 4.640 -0.005 0.000 0.241 31 D C -0.773 175.618 176.300 0.151 0.000 1.183 31 D CA 0.019 54.099 54.000 0.133 0.000 0.859 31 D CB 1.171 42.026 40.800 0.091 0.000 1.067 31 D HN 0.137 nan 8.370 nan 0.000 0.484 32 V N 1.914 121.901 119.914 0.121 0.000 2.465 32 V HA 0.465 4.582 4.120 -0.005 0.000 0.279 32 V C 0.566 176.704 176.094 0.073 0.000 1.045 32 V CA -0.875 61.479 62.300 0.090 0.000 0.938 32 V CB 1.331 33.200 31.823 0.076 0.000 0.986 32 V HN 0.612 nan 8.190 nan 0.000 0.467 33 A N 4.516 127.361 122.820 0.041 0.000 2.366 33 A HA 0.723 5.040 4.320 -0.005 0.000 0.322 33 A C 0.494 178.109 177.584 0.051 0.000 1.397 33 A CA -0.244 51.803 52.037 0.017 0.000 0.984 33 A CB 0.196 19.118 19.000 -0.130 0.000 1.149 33 A HN 1.196 nan 8.150 nan 0.000 0.540 34 A N 3.112 126.000 122.820 0.113 0.000 2.506 34 A HA 0.532 4.849 4.320 -0.005 0.000 0.320 34 A C -0.442 177.259 177.584 0.194 0.000 1.424 34 A CA -0.286 51.828 52.037 0.128 0.000 1.044 34 A CB -0.318 18.747 19.000 0.108 0.000 1.140 34 A HN 1.101 nan 8.150 nan 0.000 0.538 35 L N 5.536 126.877 121.223 0.197 0.000 2.283 35 L HA 0.521 4.858 4.340 -0.005 0.000 0.281 35 L C -2.624 174.363 176.870 0.195 0.000 1.033 35 L CA -2.118 52.859 54.840 0.227 0.000 0.848 35 L CB 1.298 43.487 42.059 0.217 0.000 1.226 35 L HN 0.250 nan 8.230 nan 0.000 0.429 36 P HA 0.237 nan 4.420 nan 0.000 0.271 36 P C 0.382 177.813 177.300 0.218 0.000 1.220 36 P CA -0.126 63.092 63.100 0.197 0.000 0.768 36 P CB 0.708 32.500 31.700 0.153 0.000 0.848 37 T N -1.312 113.349 114.554 0.179 0.000 3.067 37 T HA 0.155 4.503 4.350 -0.005 0.000 0.257 37 T C 0.591 175.391 174.700 0.167 0.000 1.105 37 T CA 0.196 62.394 62.100 0.163 0.000 1.104 37 T CB -0.017 68.943 68.868 0.152 0.000 0.925 37 T HN 0.406 nan 8.240 nan 0.000 0.498 38 S N -0.267 115.530 115.700 0.163 0.000 2.543 38 S HA 0.598 5.066 4.470 -0.005 0.000 0.274 38 S C -2.471 172.173 174.600 0.073 0.000 1.149 38 S CA -0.905 57.371 58.200 0.126 0.000 0.866 38 S CB 1.578 64.888 63.200 0.183 0.000 1.111 38 S HN 0.296 nan 8.310 nan 0.000 0.457 39 L N 4.261 125.496 121.223 0.021 0.000 2.376 39 L HA 0.795 5.132 4.340 -0.005 0.000 0.275 39 L C -1.926 174.926 176.870 -0.030 0.000 0.987 39 L CA -0.366 54.462 54.840 -0.019 0.000 0.828 39 L CB 1.037 43.055 42.059 -0.068 0.000 1.249 39 L HN 0.672 nan 8.230 nan 0.000 0.409 40 L N 2.850 124.052 121.223 -0.036 0.000 2.354 40 L HA 0.612 4.949 4.340 -0.005 0.000 0.264 40 L C 1.399 178.220 176.870 -0.083 0.000 1.008 40 L CA -0.163 54.644 54.840 -0.054 0.000 0.819 40 L CB 1.900 43.930 42.059 -0.049 0.000 1.339 40 L HN 0.632 nan 8.230 nan 0.000 0.420 41 S N -0.607 115.034 115.700 -0.098 0.000 2.359 41 S HA -0.060 4.408 4.470 -0.005 0.000 0.224 41 S C 0.783 175.256 174.600 -0.213 0.000 1.035 41 S CA 1.216 59.336 58.200 -0.133 0.000 1.018 41 S CB -0.653 62.474 63.200 -0.121 0.000 0.876 41 S HN 0.900 nan 8.310 nan 0.000 0.448 42 T N -0.782 113.626 114.554 -0.243 0.000 2.821 42 T HA 0.540 4.887 4.350 -0.005 0.000 0.306 42 T C -0.446 174.137 174.700 -0.195 0.000 1.313 42 T CA -0.745 61.103 62.100 -0.421 0.000 1.012 42 T CB 1.165 69.544 68.868 -0.816 0.000 1.298 42 T HN 0.568 nan 8.240 nan 0.000 0.502 43 H N -0.208 118.818 119.070 -0.073 0.000 2.767 43 H HA 0.387 4.941 4.556 -0.004 0.000 0.380 43 H C 1.518 176.874 175.328 0.046 0.000 1.409 43 H CA 0.453 56.496 56.048 -0.008 0.000 1.463 43 H CB -0.237 29.530 29.762 0.009 0.000 1.514 43 H HN 0.829 nan 8.280 nan 0.000 0.619 44 T N -2.885 111.812 114.554 0.239 0.000 3.129 44 T HA 0.143 4.490 4.350 -0.005 0.000 0.251 44 T C 0.034 174.803 174.700 0.115 0.000 1.117 44 T CA 0.043 62.200 62.100 0.096 0.000 1.034 44 T CB -0.391 68.433 68.868 -0.074 0.000 0.968 44 T HN 0.456 nan 8.240 nan 0.000 0.526 45 S N 1.116 116.983 115.700 0.278 0.000 2.505 45 S HA 0.624 5.091 4.470 -0.005 0.000 0.280 45 S C 1.136 175.768 174.600 0.054 0.000 1.197 45 S CA -0.417 57.848 58.200 0.108 0.000 1.138 45 S CB 0.549 63.730 63.200 -0.031 0.000 1.010 45 S HN 0.788 nan 8.310 nan 0.000 0.480 46 G N 1.415 110.180 108.800 -0.058 0.000 2.192 46 G HA2 -0.242 3.715 3.960 -0.005 0.000 0.193 46 G HA3 -0.242 3.715 3.960 -0.005 0.000 0.193 46 G C 0.133 174.844 174.900 -0.316 0.000 0.999 46 G CA -0.413 44.556 45.100 -0.219 0.000 0.659 46 G HN 0.651 nan 8.290 nan 0.000 0.503 47 Y N 1.191 121.461 120.300 -0.049 0.000 2.467 47 Y HA 0.475 5.022 4.550 -0.005 0.000 0.250 47 Y C 1.732 177.600 175.900 -0.053 0.000 1.155 47 Y CA 0.497 58.555 58.100 -0.069 0.000 1.249 47 Y CB 0.663 39.052 38.460 -0.117 0.000 1.146 47 Y HN 1.088 nan 8.280 nan 0.000 0.524 48 G N 0.141 108.982 108.800 0.069 0.000 2.796 48 G HA2 -0.238 3.719 3.960 -0.005 0.000 0.571 48 G HA3 -0.238 3.719 3.960 -0.005 0.000 0.571 48 G C -0.314 174.605 174.900 0.032 0.000 1.370 48 G CA -0.651 44.469 45.100 0.033 0.000 0.856 48 G HN 0.039 nan 8.290 nan 0.000 0.538 49 T N 3.784 118.342 114.554 0.007 0.000 2.792 49 T HA 0.416 4.763 4.350 -0.005 0.000 0.286 49 T C -1.069 173.625 174.700 -0.011 0.000 0.970 49 T CA 0.624 62.721 62.100 -0.005 0.000 1.187 49 T CB 0.510 69.371 68.868 -0.013 0.000 0.915 49 T HN 0.694 nan 8.240 nan 0.000 0.529 50 P HA 0.481 nan 4.420 nan 0.000 0.278 50 P C -1.046 176.229 177.300 -0.041 0.000 1.258 50 P CA -0.830 62.247 63.100 -0.038 0.000 0.811 50 P CB 0.730 32.402 31.700 -0.047 0.000 1.063 51 A N 1.413 124.202 122.820 -0.051 0.000 2.309 51 A HA 0.520 4.838 4.320 -0.005 0.000 0.290 51 A C -0.260 177.295 177.584 -0.048 0.000 1.206 51 A CA -0.364 51.645 52.037 -0.047 0.000 0.850 51 A CB -0.133 18.837 19.000 -0.051 0.000 1.118 51 A HN 0.330 nan 8.150 nan 0.000 0.523 52 V N 3.582 123.474 119.914 -0.038 0.000 2.656 52 V HA 0.369 4.486 4.120 -0.005 0.000 0.307 52 V C -0.147 175.929 176.094 -0.030 0.000 1.051 52 V CA -0.686 61.595 62.300 -0.032 0.000 0.893 52 V CB 1.822 33.634 31.823 -0.018 0.000 0.999 52 V HN 0.625 nan 8.190 nan 0.000 0.426 53 V N 2.653 122.545 119.914 -0.036 0.000 2.465 53 V HA 0.292 4.409 4.120 -0.005 0.000 0.279 53 V C -0.029 176.056 176.094 -0.014 0.000 1.045 53 V CA -0.346 61.928 62.300 -0.043 0.000 0.938 53 V CB 1.583 33.355 31.823 -0.085 0.000 0.986 53 V HN 0.947 nan 8.190 nan 0.000 0.467 54 D N 4.386 124.783 120.400 -0.006 0.000 2.339 54 D HA 0.213 4.850 4.640 -0.005 0.000 0.241 54 D C 0.525 176.844 176.300 0.033 0.000 1.183 54 D CA -0.013 54.000 54.000 0.021 0.000 0.859 54 D CB 1.057 41.869 40.800 0.020 0.000 1.067 54 D HN 0.469 nan 8.370 nan 0.000 0.484 55 L N 3.038 124.302 121.223 0.068 0.000 2.653 55 L HA 0.013 4.350 4.340 -0.005 0.000 0.231 55 L C 2.151 179.102 176.870 0.135 0.000 1.153 55 L CA -0.018 54.904 54.840 0.136 0.000 0.933 55 L CB -0.187 41.996 42.059 0.207 0.000 1.175 55 L HN 0.380 nan 8.230 nan 0.000 0.473 56 S N -0.904 114.846 115.700 0.082 0.000 2.399 56 S HA -0.195 4.272 4.470 -0.005 0.000 0.231 56 S C 1.963 176.587 174.600 0.040 0.000 1.022 56 S CA 1.697 59.931 58.200 0.056 0.000 0.983 56 S CB -0.673 62.559 63.200 0.052 0.000 0.803 56 S HN 0.558 nan 8.310 nan 0.000 0.480 57 T N -4.244 110.344 114.554 0.057 0.000 3.100 57 T HA 0.091 4.439 4.350 -0.005 0.000 0.253 57 T C 1.141 175.879 174.700 0.062 0.000 1.118 57 T CA 0.190 62.316 62.100 0.044 0.000 1.058 57 T CB -0.421 68.472 68.868 0.042 0.000 0.953 57 T HN 0.611 nan 8.240 nan 0.000 0.515 58 W N 1.108 122.337 121.300 -0.119 0.000 2.526 58 W HA 0.372 5.029 4.660 -0.005 0.000 0.294 58 W C 1.483 177.833 176.519 -0.282 0.000 1.181 58 W CA -0.296 56.948 57.345 -0.169 0.000 1.373 58 W CB -0.465 28.907 29.460 -0.147 0.000 1.112 58 W HN 0.131 nan 8.180 nan 0.000 0.545 59 L N 1.481 122.431 121.223 -0.454 0.000 2.079 59 L HA -0.151 4.187 4.340 -0.005 0.000 0.210 59 L C -0.640 175.699 176.870 -0.885 0.000 1.081 59 L CA 2.182 56.475 54.840 -0.911 0.000 0.752 59 L CB -2.046 39.640 42.059 -0.622 0.000 0.896 59 L HN -0.093 nan 8.230 nan 0.000 0.433 60 P HA -0.188 nan 4.420 nan 0.000 0.216 60 P C 1.534 178.659 177.300 -0.293 0.000 1.153 60 P CA 1.283 64.249 63.100 -0.223 0.000 0.848 60 P CB -0.047 31.602 31.700 -0.085 0.000 0.787 61 Q N -0.646 118.945 119.800 -0.349 0.000 2.084 61 Q HA -0.112 4.225 4.340 -0.005 0.000 0.202 61 Q C 2.143 177.863 176.000 -0.467 0.000 0.978 61 Q CA 1.334 56.948 55.803 -0.314 0.000 0.844 61 Q CB -0.968 27.624 28.738 -0.242 0.000 0.898 61 Q HN 0.109 nan 8.270 nan 0.000 0.426 62 V N 0.738 120.109 119.914 -0.905 0.000 2.233 62 V HA -0.273 3.844 4.120 -0.005 0.000 0.247 62 V C 2.055 177.475 176.094 -1.123 0.000 1.050 62 V CA 1.950 63.501 62.300 -1.248 0.000 1.010 62 V CB -0.717 29.951 31.823 -1.924 0.000 0.637 62 V HN 0.234 nan 8.190 nan 0.000 0.444 63 F N 0.997 120.412 119.950 -0.891 0.000 2.091 63 F HA -0.190 4.334 4.527 -0.005 0.000 0.299 63 F C 2.509 178.204 175.800 -0.175 0.000 1.103 63 F CA 1.168 58.791 58.000 -0.629 0.000 1.228 63 F CB -1.709 36.976 39.000 -0.526 0.000 0.984 63 F HN 0.124 nan 8.300 nan 0.000 0.477 64 A N -0.853 121.978 122.820 0.018 0.000 1.883 64 A HA -0.278 4.039 4.320 -0.005 0.000 0.217 64 A C 2.276 179.933 177.584 0.123 0.000 1.186 64 A CA 2.068 54.148 52.037 0.071 0.000 0.624 64 A CB -1.436 17.573 19.000 0.016 0.000 0.822 64 A HN 0.601 nan 8.150 nan 0.000 0.444 65 H N -2.279 116.754 119.070 -0.061 0.000 2.270 65 H HA -0.210 4.343 4.556 -0.005 0.000 0.299 65 H C 2.042 177.479 175.328 0.182 0.000 1.077 65 H CA 1.629 57.683 56.048 0.011 0.000 1.294 65 H CB -0.235 29.494 29.762 -0.056 0.000 1.371 65 H HN 0.620 nan 8.280 nan 0.000 0.491 66 W N 1.183 122.427 121.300 -0.092 0.000 2.305 66 W HA -0.182 4.475 4.660 -0.005 0.000 0.308 66 W C 2.693 179.197 176.519 -0.025 0.000 1.226 66 W CA 1.544 58.827 57.345 -0.104 0.000 1.253 66 W CB -1.332 28.183 29.460 0.091 0.000 1.146 66 W HN 0.254 nan 8.180 nan 0.000 0.507 67 T N 0.739 115.480 114.554 0.312 0.000 2.652 67 T HA -0.254 4.094 4.350 -0.005 0.000 0.267 67 T C 1.871 176.628 174.700 0.095 0.000 1.039 67 T CA 2.581 64.798 62.100 0.195 0.000 1.153 67 T CB -0.383 68.611 68.868 0.210 0.000 0.863 67 T HN 0.292 nan 8.240 nan 0.000 0.428 68 R N 1.589 122.159 120.500 0.116 0.000 2.115 68 R HA 0.161 4.498 4.340 -0.005 0.000 0.230 68 R C 2.341 178.682 176.300 0.067 0.000 1.111 68 R CA 1.362 57.520 56.100 0.096 0.000 0.976 68 R CB -0.442 29.933 30.300 0.126 0.000 0.870 68 R HN 0.329 nan 8.270 nan 0.000 0.445 69 A N 0.798 123.643 122.820 0.042 0.000 2.206 69 A HA -0.029 4.288 4.320 -0.005 0.000 0.211 69 A C 0.493 178.027 177.584 -0.083 0.000 1.158 69 A CA 0.587 52.611 52.037 -0.021 0.000 0.761 69 A CB -0.150 18.778 19.000 -0.120 0.000 0.801 69 A HN 0.566 nan 8.150 nan 0.000 0.473 70 Q N -1.380 118.353 119.800 -0.112 0.000 2.478 70 Q HA -0.154 4.183 4.340 -0.005 0.000 0.286 70 Q C -0.927 174.756 176.000 -0.528 0.000 1.299 70 Q CA 0.371 56.025 55.803 -0.249 0.000 0.826 70 Q CB -1.934 26.753 28.738 -0.086 0.000 1.199 70 Q HN 0.660 nan 8.270 nan 0.000 0.451 71 L N 1.365 122.293 121.223 -0.492 0.000 2.326 71 L HA 0.394 4.731 4.340 -0.005 0.000 0.278 71 L C 0.556 176.933 176.870 -0.822 0.000 1.092 71 L CA -0.401 54.070 54.840 -0.614 0.000 0.810 71 L CB 0.646 42.352 42.059 -0.589 0.000 1.153 71 L HN 0.156 nan 8.230 nan 0.000 0.439 72 H N 3.147 121.922 119.070 -0.491 0.000 2.589 72 H HA 0.395 4.948 4.556 -0.005 0.000 0.351 72 H C -1.108 173.883 175.328 -0.562 0.000 1.074 72 H CA -0.561 55.252 56.048 -0.391 0.000 1.203 72 H CB 1.775 31.422 29.762 -0.192 0.000 1.558 72 H HN 0.275 nan 8.280 nan 0.000 0.522 73 F N 1.528 121.513 119.950 0.059 0.000 2.421 73 F HA 0.158 4.682 4.527 -0.005 0.000 0.337 73 F C 1.497 177.317 175.800 0.033 0.000 1.105 73 F CA -0.584 57.430 58.000 0.023 0.000 1.049 73 F CB 1.151 40.163 39.000 0.020 0.000 1.139 73 F HN 0.476 nan 8.300 nan 0.000 0.479 74 D N 1.025 121.547 120.400 0.203 0.000 2.110 74 D HA -0.045 4.592 4.640 -0.005 0.000 0.202 74 D C 0.201 176.575 176.300 0.124 0.000 0.975 74 D CA 1.417 55.497 54.000 0.134 0.000 0.839 74 D CB 0.165 41.044 40.800 0.132 0.000 0.996 74 D HN 0.529 nan 8.370 nan 0.000 0.464 75 Q N -0.838 119.041 119.800 0.132 0.000 2.433 75 Q HA 0.716 5.054 4.340 -0.005 0.000 0.279 75 Q C -1.226 174.791 176.000 0.029 0.000 1.105 75 Q CA -0.729 55.114 55.803 0.068 0.000 0.815 75 Q CB 3.061 31.823 28.738 0.040 0.000 1.403 75 Q HN 0.095 nan 8.270 nan 0.000 0.435 76 A N 1.173 123.991 122.820 -0.004 0.000 2.455 76 A HA 0.745 5.062 4.320 -0.005 0.000 0.300 76 A C -2.027 175.540 177.584 -0.028 0.000 1.040 76 A CA -0.522 51.499 52.037 -0.026 0.000 0.697 76 A CB 1.246 20.243 19.000 -0.005 0.000 1.265 76 A HN 0.498 nan 8.150 nan 0.000 0.407 77 L N 3.707 124.910 121.223 -0.033 0.000 2.349 77 L HA 0.704 5.042 4.340 -0.005 0.000 0.278 77 L C -1.433 175.446 176.870 0.015 0.000 0.996 77 L CA -0.558 54.273 54.840 -0.015 0.000 0.825 77 L CB 1.241 43.283 42.059 -0.029 0.000 1.243 77 L HN 0.529 nan 8.230 nan 0.000 0.412 78 I N 5.077 125.664 120.570 0.029 0.000 2.362 78 I HA 0.609 4.777 4.170 -0.005 0.000 0.289 78 I C 0.761 176.919 176.117 0.069 0.000 0.994 78 I CA -0.261 61.070 61.300 0.051 0.000 1.158 78 I CB 0.713 38.737 38.000 0.041 0.000 1.315 78 I HN 0.729 nan 8.210 nan 0.000 0.451 79 G N 4.869 113.729 108.800 0.100 0.000 3.019 79 G HA2 0.193 4.150 3.960 -0.005 0.000 0.152 79 G HA3 0.193 4.150 3.960 -0.005 0.000 0.152 79 G C -0.849 174.164 174.900 0.188 0.000 1.320 79 G CA -0.429 44.755 45.100 0.141 0.000 1.013 79 G HN 0.454 nan 8.290 nan 0.000 0.593 80 Y N 0.354 120.735 120.300 0.136 0.000 2.805 80 Y HA 0.181 4.728 4.550 -0.005 0.000 0.331 80 Y C 1.064 177.077 175.900 0.189 0.000 1.241 80 Y CA 0.325 58.535 58.100 0.183 0.000 1.546 80 Y CB 0.700 39.250 38.460 0.150 0.000 1.248 80 Y HN 0.039 nan 8.280 nan 0.000 0.559 81 V N 4.741 124.444 119.914 -0.353 0.000 2.735 81 V HA 0.229 4.346 4.120 -0.005 0.000 0.234 81 V C 1.668 177.556 176.094 -0.344 0.000 1.121 81 V CA 1.029 63.225 62.300 -0.173 0.000 1.160 81 V CB -0.391 31.438 31.823 0.010 0.000 0.908 81 V HN 1.132 nan 8.190 nan 0.000 0.495 82 G N 0.688 109.240 108.800 -0.413 0.000 2.238 82 G HA2 -0.176 3.781 3.960 -0.005 0.000 0.217 82 G HA3 -0.176 3.781 3.960 -0.005 0.000 0.217 82 G C 0.335 175.228 174.900 -0.011 0.000 0.996 82 G CA 0.509 45.427 45.100 -0.304 0.000 0.632 82 G HN 1.261 nan 8.290 nan 0.000 0.503 83 S N -1.227 114.578 115.700 0.176 0.000 2.556 83 S HA 0.701 5.169 4.470 -0.005 0.000 0.271 83 S C 0.903 175.692 174.600 0.314 0.000 1.135 83 S CA 0.217 58.553 58.200 0.226 0.000 0.858 83 S CB 1.985 65.263 63.200 0.129 0.000 1.114 83 S HN 0.838 nan 8.310 nan 0.000 0.468 84 V N 1.981 122.053 119.914 0.262 0.000 2.255 84 V HA -0.158 3.959 4.120 -0.005 0.000 0.247 84 V C 3.059 179.197 176.094 0.072 0.000 1.051 84 V CA 2.764 65.147 62.300 0.139 0.000 1.018 84 V CB -1.571 30.316 31.823 0.107 0.000 0.641 84 V HN 1.052 nan 8.190 nan 0.000 0.445 85 A N -0.413 122.454 122.820 0.077 0.000 1.883 85 A HA -0.194 4.123 4.320 -0.005 0.000 0.217 85 A C 2.108 179.728 177.584 0.060 0.000 1.186 85 A CA 2.018 54.090 52.037 0.057 0.000 0.624 85 A CB -0.611 18.421 19.000 0.054 0.000 0.822 85 A HN 0.444 nan 8.150 nan 0.000 0.444 86 L N -0.694 120.575 121.223 0.076 0.000 2.083 86 L HA -0.188 4.149 4.340 -0.005 0.000 0.209 86 L C 2.676 179.591 176.870 0.075 0.000 1.083 86 L CA 1.532 56.421 54.840 0.081 0.000 0.752 86 L CB -0.905 41.203 42.059 0.082 0.000 0.899 86 L HN 0.502 nan 8.230 nan 0.000 0.433 87 C N -1.055 118.269 119.300 0.040 0.000 2.429 87 C HA -0.180 4.277 4.460 -0.005 0.000 0.277 87 C C 2.833 177.813 174.990 -0.017 0.000 1.262 87 C CA 0.571 59.575 59.018 -0.023 0.000 1.733 87 C CB -0.773 26.883 27.740 -0.141 0.000 2.010 87 C HN 0.574 nan 8.230 nan 0.000 0.483 88 Q N -0.144 119.653 119.800 -0.005 0.000 2.050 88 Q HA -0.221 4.116 4.340 -0.005 0.000 0.202 88 Q C 2.479 178.492 176.000 0.022 0.000 0.980 88 Q CA 1.345 57.148 55.803 -0.001 0.000 0.840 88 Q CB -0.257 28.485 28.738 0.006 0.000 0.898 88 Q HN 0.673 nan 8.270 nan 0.000 0.424 89 Q N 0.386 120.223 119.800 0.061 0.000 2.061 89 Q HA -0.153 4.184 4.340 -0.005 0.000 0.204 89 Q C 2.189 178.236 176.000 0.079 0.000 0.984 89 Q CA 1.261 57.133 55.803 0.115 0.000 0.846 89 Q CB -0.236 28.611 28.738 0.181 0.000 0.902 89 Q HN 0.475 nan 8.270 nan 0.000 0.421 90 I N 0.426 121.050 120.570 0.090 0.000 2.226 90 I HA -0.258 3.909 4.170 -0.005 0.000 0.245 90 I C 2.264 178.343 176.117 -0.064 0.000 1.100 90 I CA 1.245 62.537 61.300 -0.014 0.000 1.374 90 I CB -0.430 37.618 38.000 0.079 0.000 1.057 90 I HN 0.174 nan 8.210 nan 0.000 0.413 91 T N 0.013 114.547 114.554 -0.033 0.000 2.652 91 T HA -0.217 4.131 4.350 -0.005 0.000 0.267 91 T C 2.016 176.685 174.700 -0.052 0.000 1.039 91 T CA 2.326 64.400 62.100 -0.043 0.000 1.153 91 T CB -0.620 68.222 68.868 -0.043 0.000 0.863 91 T HN 0.577 nan 8.240 nan 0.000 0.428 92 T N 0.002 114.532 114.554 -0.040 0.000 2.777 92 T HA -0.165 4.182 4.350 -0.005 0.000 0.266 92 T C 1.836 176.496 174.700 -0.067 0.000 1.040 92 T CA 1.164 63.240 62.100 -0.039 0.000 1.141 92 T CB -0.869 67.993 68.868 -0.010 0.000 0.868 92 T HN 0.419 nan 8.240 nan 0.000 0.444 93 Y N 2.097 122.249 120.300 -0.246 0.000 2.128 93 Y HA 0.009 4.556 4.550 -0.005 0.000 0.284 93 Y C 2.170 177.943 175.900 -0.212 0.000 1.154 93 Y CA 1.200 59.092 58.100 -0.346 0.000 1.149 93 Y CB -0.513 37.388 38.460 -0.933 0.000 0.976 93 Y HN 0.175 nan 8.280 nan 0.000 0.505 94 L N -0.104 121.008 121.223 -0.185 0.000 2.046 94 L HA -0.237 4.100 4.340 -0.005 0.000 0.208 94 L C 2.339 179.110 176.870 -0.165 0.000 1.077 94 L CA 1.827 56.569 54.840 -0.163 0.000 0.747 94 L CB -0.634 41.387 42.059 -0.063 0.000 0.896 94 L HN 0.262 nan 8.230 nan 0.000 0.432 95 E N -0.129 119.995 120.200 -0.127 0.000 2.130 95 E HA -0.296 4.051 4.350 -0.005 0.000 0.196 95 E C 2.200 178.732 176.600 -0.114 0.000 0.998 95 E CA 1.331 57.673 56.400 -0.097 0.000 0.806 95 E CB -0.096 29.562 29.700 -0.070 0.000 0.738 95 E HN 0.565 nan 8.360 nan 0.000 0.459 96 Q N 0.110 119.808 119.800 -0.169 0.000 2.291 96 Q HA -0.081 4.256 4.340 -0.005 0.000 0.205 96 Q C 0.469 176.373 176.000 -0.160 0.000 0.970 96 Q CA 0.529 56.235 55.803 -0.162 0.000 0.876 96 Q CB 0.201 28.820 28.738 -0.200 0.000 0.935 96 Q HN 0.182 nan 8.270 nan 0.000 0.455 97 Q N 0.537 120.214 119.800 -0.205 0.000 2.317 97 Q HA 0.131 4.468 4.340 -0.005 0.000 0.229 97 Q C 0.105 176.072 176.000 -0.056 0.000 0.984 97 Q CA 0.197 55.929 55.803 -0.117 0.000 0.911 97 Q CB 0.855 29.525 28.738 -0.114 0.000 1.217 97 Q HN 0.104 nan 8.270 nan 0.000 0.501 98 T N -1.237 113.303 114.554 -0.023 0.000 3.254 98 T HA 0.562 4.909 4.350 -0.005 0.000 0.385 98 T C 0.094 174.792 174.700 -0.003 0.000 1.528 98 T CA -0.571 61.515 62.100 -0.023 0.000 1.212 98 T CB -0.739 68.107 68.868 -0.035 0.000 1.145 98 T HN 0.285 nan 8.240 nan 0.000 0.631 99 L N 2.639 123.863 121.223 0.003 0.000 2.331 99 L HA 0.324 4.662 4.340 -0.005 0.000 0.278 99 L C 1.802 178.682 176.870 0.017 0.000 1.106 99 L CA -0.715 54.139 54.840 0.023 0.000 0.824 99 L CB 0.984 43.059 42.059 0.026 0.000 1.142 99 L HN 0.716 nan 8.230 nan 0.000 0.443 100 S N 2.902 118.619 115.700 0.028 0.000 2.522 100 S HA 0.108 4.575 4.470 -0.005 0.000 0.227 100 S C 0.141 174.759 174.600 0.031 0.000 0.986 100 S CA 0.044 58.259 58.200 0.026 0.000 0.929 100 S CB 0.015 63.234 63.200 0.031 0.000 0.769 100 S HN 0.454 nan 8.310 nan 0.000 0.529 101 L N 0.434 121.677 121.223 0.033 0.000 2.588 101 L HA 0.689 5.026 4.340 -0.005 0.000 0.263 101 L C -1.992 174.889 176.870 0.019 0.000 0.935 101 L CA -0.691 54.167 54.840 0.029 0.000 0.891 101 L CB 2.154 44.235 42.059 0.036 0.000 1.318 101 L HN 0.216 nan 8.230 nan 0.000 0.409 102 L N 6.188 127.419 121.223 0.013 0.000 2.404 102 L HA 0.807 5.144 4.340 -0.005 0.000 0.272 102 L C -1.621 175.253 176.870 0.007 0.000 0.980 102 L CA -0.362 54.481 54.840 0.006 0.000 0.836 102 L CB 2.017 44.077 42.059 0.001 0.000 1.238 102 L HN 0.346 nan 8.230 nan 0.000 0.408 103 V N 5.600 125.515 119.914 0.002 0.000 2.448 103 V HA 0.662 4.779 4.120 -0.005 0.000 0.295 103 V C -0.607 175.493 176.094 0.009 0.000 1.025 103 V CA -0.667 61.636 62.300 0.005 0.000 0.859 103 V CB 1.962 33.782 31.823 -0.005 0.000 0.988 103 V HN 0.484 nan 8.190 nan 0.000 0.431 104 V N 3.298 123.221 119.914 0.015 0.000 2.443 104 V HA 0.367 4.484 4.120 -0.005 0.000 0.293 104 V C -0.592 175.522 176.094 0.033 0.000 1.021 104 V CA -0.557 61.755 62.300 0.020 0.000 0.848 104 V CB 1.865 33.692 31.823 0.006 0.000 0.998 104 V HN 0.899 nan 8.190 nan 0.000 0.424 105 D N 7.731 128.163 120.400 0.052 0.000 2.393 105 D HA 0.256 4.893 4.640 -0.005 0.000 0.232 105 D C -2.059 174.296 176.300 0.091 0.000 1.192 105 D CA -2.003 52.042 54.000 0.075 0.000 0.882 105 D CB 1.701 42.558 40.800 0.094 0.000 1.038 105 D HN 0.279 nan 8.370 nan 0.000 0.499 106 P HA 0.039 nan 4.420 nan 0.000 0.230 106 P C -0.221 177.156 177.300 0.129 0.000 1.791 106 P CA -0.397 62.741 63.100 0.063 0.000 1.020 106 P CB -0.062 31.656 31.700 0.029 0.000 1.977 107 V N 3.605 123.649 119.914 0.217 0.000 2.434 107 V HA -0.034 4.083 4.120 -0.005 0.000 0.281 107 V C 1.631 178.002 176.094 0.462 0.000 1.005 107 V CA 0.996 63.524 62.300 0.380 0.000 1.089 107 V CB -0.252 31.870 31.823 0.498 0.000 0.978 107 V HN 0.385 nan 8.190 nan 0.000 0.474 108 L N 3.725 125.181 121.223 0.388 0.000 3.195 108 L HA 0.574 4.912 4.340 -0.005 0.000 0.290 108 L C 0.886 177.770 176.870 0.024 0.000 1.092 108 L CA 0.562 55.601 54.840 0.331 0.000 1.094 108 L CB 0.741 42.870 42.059 0.117 0.000 1.743 108 L HN 0.781 nan 8.230 nan 0.000 0.579 109 G N -0.896 107.606 108.800 -0.497 0.000 2.340 109 G HA2 0.434 4.391 3.960 -0.005 0.000 0.299 109 G HA3 0.434 4.391 3.960 -0.005 0.000 0.299 109 G C -2.468 172.009 174.900 -0.705 0.000 1.291 109 G CA -0.102 44.291 45.100 -1.180 0.000 0.841 109 G HN -0.145 nan 8.290 nan 0.000 0.500 110 D N -1.721 118.374 120.400 -0.508 0.000 2.742 110 D HA 0.417 5.054 4.640 -0.005 0.000 0.262 110 D C 0.600 176.775 176.300 -0.209 0.000 1.240 110 D CA -0.343 53.538 54.000 -0.198 0.000 0.752 110 D CB 0.916 41.720 40.800 0.007 0.000 1.290 110 D HN 1.152 nan 8.370 nan 0.000 0.420 111 L N 1.555 122.675 121.223 -0.171 0.000 3.843 111 L HA -0.222 4.116 4.340 -0.005 0.000 0.411 111 L C 1.292 177.897 176.870 -0.441 0.000 1.205 111 L CA 0.754 55.476 54.840 -0.196 0.000 0.945 111 L CB -1.826 40.174 42.059 -0.098 0.000 1.929 111 L HN 0.881 nan 8.230 nan 0.000 0.934 112 G N -1.983 106.257 108.800 -0.934 0.000 2.205 112 G HA2 -0.262 3.695 3.960 -0.005 0.000 0.261 112 G HA3 -0.262 3.695 3.960 -0.005 0.000 0.261 112 G C 0.194 174.785 174.900 -0.516 0.000 0.980 112 G CA 0.682 45.004 45.100 -1.298 0.000 0.632 112 G HN 0.465 nan 8.290 nan 0.000 0.533 113 Q N -0.386 119.215 119.800 -0.332 0.000 2.394 113 Q HA 0.650 4.987 4.340 -0.005 0.000 0.273 113 Q C 0.249 176.139 176.000 -0.184 0.000 1.089 113 Q CA -0.930 54.762 55.803 -0.186 0.000 0.812 113 Q CB 2.129 30.799 28.738 -0.114 0.000 1.353 113 Q HN 0.312 nan 8.270 nan 0.000 0.438 114 L N 1.721 122.891 121.223 -0.088 0.000 2.506 114 L HA 0.008 4.346 4.340 -0.005 0.000 0.281 114 L C -0.113 176.757 176.870 -0.000 0.000 1.228 114 L CA 0.001 54.828 54.840 -0.022 0.000 0.850 114 L CB -0.046 42.078 42.059 0.108 0.000 1.110 114 L HN 0.481 nan 8.230 nan 0.000 0.496 115 Y N 1.287 121.654 120.300 0.112 0.000 2.457 115 Y HA -0.003 4.544 4.550 -0.005 0.000 0.341 115 Y C 0.650 176.452 175.900 -0.164 0.000 1.240 115 Y CA -0.315 57.742 58.100 -0.071 0.000 1.437 115 Y CB 0.161 38.521 38.460 -0.167 0.000 1.328 115 Y HN 0.493 nan 8.280 nan 0.000 0.588 116 Q N 0.818 120.618 119.800 0.000 0.000 2.315 116 Q HA 0.277 4.614 4.340 -0.005 0.000 0.289 116 Q C 1.052 176.946 176.000 -0.176 0.000 1.044 116 Q CA 1.416 57.181 55.803 -0.064 0.000 0.920 116 Q CB 0.029 28.731 28.738 -0.058 0.000 1.214 116 Q HN 0.970 nan 8.270 nan 0.000 0.392 117 G N 2.709 111.456 108.800 -0.090 0.000 2.258 117 G HA2 -0.245 3.712 3.960 -0.005 0.000 0.233 117 G HA3 -0.245 3.712 3.960 -0.005 0.000 0.233 117 G C -0.443 174.498 174.900 0.069 0.000 1.006 117 G CA -0.116 44.938 45.100 -0.078 0.000 0.620 117 G HN 0.509 nan 8.290 nan 0.000 0.511 118 F N 2.966 122.913 119.950 -0.006 0.000 2.394 118 F HA 0.617 5.141 4.527 -0.005 0.000 0.340 118 F C 0.613 176.445 175.800 0.052 0.000 1.105 118 F CA -1.424 56.574 58.000 -0.004 0.000 1.124 118 F CB 1.507 40.520 39.000 0.022 0.000 1.145 118 F HN 0.362 nan 8.300 nan 0.000 0.505 119 D N 0.497 121.061 120.400 0.273 0.000 2.758 119 D HA 0.180 4.817 4.640 -0.005 0.000 0.262 119 D C 0.504 176.884 176.300 0.135 0.000 1.113 119 D CA -0.449 53.651 54.000 0.167 0.000 1.114 119 D CB 0.475 41.348 40.800 0.122 0.000 1.363 119 D HN 0.224 nan 8.370 nan 0.000 0.617 120 Q N -0.469 119.383 119.800 0.087 0.000 2.291 120 Q HA -0.060 4.277 4.340 -0.005 0.000 0.205 120 Q C 0.667 176.692 176.000 0.042 0.000 0.970 120 Q CA 1.107 56.943 55.803 0.055 0.000 0.876 120 Q CB -0.139 28.622 28.738 0.039 0.000 0.935 120 Q HN 0.492 nan 8.270 nan 0.000 0.455 121 D N -0.305 120.132 120.400 0.062 0.000 2.144 121 D HA -0.152 4.485 4.640 -0.005 0.000 0.200 121 D C 1.642 177.968 176.300 0.044 0.000 0.978 121 D CA 0.817 54.846 54.000 0.049 0.000 0.833 121 D CB -0.291 40.549 40.800 0.066 0.000 0.961 121 D HN 0.259 nan 8.370 nan 0.000 0.470 122 Y N 1.461 121.722 120.300 -0.066 0.000 2.200 122 Y HA -0.176 4.371 4.550 -0.005 0.000 0.290 122 Y C 2.223 178.010 175.900 -0.189 0.000 1.137 122 Y CA 0.788 58.783 58.100 -0.174 0.000 1.163 122 Y CB -0.278 37.969 38.460 -0.356 0.000 0.988 122 Y HN -0.219 nan 8.280 nan 0.000 0.518 123 V N 0.212 120.070 119.914 -0.094 0.000 2.287 123 V HA -0.383 3.734 4.120 -0.005 0.000 0.248 123 V C 2.633 178.639 176.094 -0.146 0.000 1.053 123 V CA 2.023 64.251 62.300 -0.120 0.000 1.027 123 V CB -1.630 30.175 31.823 -0.029 0.000 0.646 123 V HN 0.527 nan 8.190 nan 0.000 0.447 124 A N -0.204 122.554 122.820 -0.103 0.000 1.930 124 A HA 0.159 4.476 4.320 -0.005 0.000 0.217 124 A C 1.694 179.196 177.584 -0.138 0.000 1.175 124 A CA 1.221 53.202 52.037 -0.093 0.000 0.627 124 A CB -0.611 18.358 19.000 -0.053 0.000 0.815 124 A HN 0.628 nan 8.150 nan 0.000 0.443 128 Q N 1.127 120.871 119.800 -0.093 0.000 2.123 128 Q HA -0.026 4.312 4.340 -0.005 0.000 0.199 128 Q C 2.003 177.958 176.000 -0.074 0.000 0.966 128 Q CA 1.131 56.889 55.803 -0.075 0.000 0.845 128 Q CB 0.050 28.744 28.738 -0.073 0.000 0.907 128 Q HN 0.172 nan 8.270 nan 0.000 0.439 129 L N 1.453 122.619 121.223 -0.095 0.000 2.093 129 L HA -0.077 4.260 4.340 -0.005 0.000 0.208 129 L C 2.108 178.943 176.870 -0.059 0.000 1.085 129 L CA 1.313 56.105 54.840 -0.080 0.000 0.755 129 L CB -0.581 41.418 42.059 -0.101 0.000 0.904 129 L HN 0.300 nan 8.230 nan 0.000 0.435 130 I N -1.900 118.634 120.570 -0.060 0.000 2.830 130 I HA -0.178 3.989 4.170 -0.005 0.000 0.263 130 I C 2.202 178.299 176.117 -0.033 0.000 1.230 130 I CA 1.093 62.370 61.300 -0.040 0.000 1.480 130 I CB -0.846 37.133 38.000 -0.034 0.000 1.095 130 I HN 0.537 nan 8.210 nan 0.000 0.455 131 Q N 2.713 122.490 119.800 -0.038 0.000 2.152 131 Q HA -0.289 4.049 4.340 -0.005 0.000 0.206 131 Q C 1.789 177.770 176.000 -0.031 0.000 0.985 131 Q CA 2.206 57.989 55.803 -0.034 0.000 0.863 131 Q CB -0.681 28.036 28.738 -0.036 0.000 0.904 131 Q HN 0.854 nan 8.270 nan 0.000 0.422 132 Q N 0.047 119.829 119.800 -0.031 0.000 2.319 132 Q HA 0.437 4.774 4.340 -0.005 0.000 0.202 132 Q C 0.180 176.167 176.000 -0.022 0.000 0.896 132 Q CA 0.175 55.961 55.803 -0.028 0.000 0.942 132 Q CB 0.364 29.083 28.738 -0.031 0.000 1.083 132 Q HN 0.307 nan 8.270 nan 0.000 0.510 133 A N 1.707 124.516 122.820 -0.018 0.000 2.511 133 A HA 0.012 4.329 4.320 -0.005 0.000 0.242 133 A C 0.331 177.912 177.584 -0.004 0.000 1.069 133 A CA -0.114 51.919 52.037 -0.008 0.000 0.763 133 A CB 0.315 19.313 19.000 -0.003 0.000 1.001 133 A HN 0.216 nan 8.150 nan 0.000 0.498 134 D N 0.669 121.074 120.400 0.009 0.000 2.123 134 D HA 0.025 4.662 4.640 -0.005 0.000 0.200 134 D C 0.201 176.541 176.300 0.067 0.000 0.976 134 D CA 1.555 55.571 54.000 0.026 0.000 0.831 134 D CB 0.113 40.938 40.800 0.041 0.000 0.974 134 D HN 0.268 nan 8.370 nan 0.000 0.469 135 V N 1.556 121.504 119.914 0.058 0.000 2.760 135 V HA 0.366 4.484 4.120 -0.005 0.000 0.309 135 V C -0.130 175.988 176.094 0.039 0.000 1.077 135 V CA -1.011 61.330 62.300 0.068 0.000 0.910 135 V CB 2.546 34.391 31.823 0.037 0.000 1.008 135 V HN 0.005 nan 8.190 nan 0.000 0.424 136 I N 2.003 122.601 120.570 0.046 0.000 2.603 136 I HA 0.696 4.863 4.170 -0.005 0.000 0.300 136 I C -0.689 175.454 176.117 0.042 0.000 1.017 136 I CA -0.733 60.590 61.300 0.037 0.000 1.098 136 I CB 2.068 40.088 38.000 0.033 0.000 1.279 136 I HN 0.483 nan 8.210 nan 0.000 0.437 137 L N 5.193 126.442 121.223 0.043 0.000 3.096 137 L HA 0.439 4.776 4.340 -0.005 0.000 0.272 137 L C -2.300 174.610 176.870 0.067 0.000 1.311 137 L CA -1.455 53.414 54.840 0.048 0.000 0.943 137 L CB 0.250 42.330 42.059 0.035 0.000 1.348 137 L HN 0.459 nan 8.230 nan 0.000 0.562 138 P HA 0.037 nan 4.420 nan 0.000 0.269 138 P C -0.542 176.813 177.300 0.091 0.000 1.215 138 P CA -0.118 63.030 63.100 0.080 0.000 0.780 138 P CB 0.748 32.491 31.700 0.072 0.000 0.898 139 N N 0.324 119.083 118.700 0.098 0.000 2.364 139 N HA 0.089 4.826 4.740 -0.005 0.000 0.264 139 N C 0.992 176.571 175.510 0.115 0.000 1.263 139 N CA -0.284 52.831 53.050 0.108 0.000 0.959 139 N CB -1.297 37.256 38.487 0.109 0.000 1.204 139 N HN 0.201 nan 8.380 nan 0.000 0.550 140 T N -0.898 113.739 114.554 0.138 0.000 2.720 140 T HA -0.142 4.205 4.350 -0.005 0.000 0.268 140 T C 1.433 176.273 174.700 0.232 0.000 1.037 140 T CA 2.119 64.320 62.100 0.170 0.000 1.144 140 T CB -0.704 68.272 68.868 0.179 0.000 0.864 140 T HN 0.645 nan 8.240 nan 0.000 0.444 141 T N 1.706 116.387 114.554 0.213 0.000 2.777 141 T HA -0.069 4.278 4.350 -0.005 0.000 0.266 141 T C 1.972 176.720 174.700 0.079 0.000 1.040 141 T CA 1.207 63.385 62.100 0.130 0.000 1.141 141 T CB -0.241 68.550 68.868 -0.128 0.000 0.868 141 T HN 0.491 nan 8.240 nan 0.000 0.444 142 E N 0.946 121.180 120.200 0.056 0.000 2.077 142 E HA -0.032 4.315 4.350 -0.005 0.000 0.193 142 E C 2.500 179.135 176.600 0.059 0.000 0.989 142 E CA 0.979 57.407 56.400 0.047 0.000 0.800 142 E CB -0.264 29.471 29.700 0.058 0.000 0.746 142 E HN 0.457 nan 8.360 nan 0.000 0.452 143 A N 1.320 124.187 122.820 0.078 0.000 1.892 143 A HA -0.230 4.087 4.320 -0.005 0.000 0.218 143 A C 2.396 180.020 177.584 0.067 0.000 1.188 143 A CA 2.040 54.119 52.037 0.071 0.000 0.631 143 A CB -0.956 18.092 19.000 0.080 0.000 0.822 143 A HN 0.327 nan 8.150 nan 0.000 0.447 144 A N -0.533 122.342 122.820 0.092 0.000 1.883 144 A HA -0.072 4.246 4.320 -0.005 0.000 0.217 144 A C 2.215 179.840 177.584 0.069 0.000 1.186 144 A CA 1.622 53.714 52.037 0.092 0.000 0.624 144 A CB -0.651 18.444 19.000 0.158 0.000 0.822 144 A HN 0.478 nan 8.150 nan 0.000 0.444 145 L N -0.732 120.528 121.223 0.062 0.000 2.046 145 L HA -0.174 4.164 4.340 -0.005 0.000 0.208 145 L C 2.575 179.458 176.870 0.021 0.000 1.077 145 L CA 1.065 55.928 54.840 0.038 0.000 0.747 145 L CB -0.459 41.615 42.059 0.025 0.000 0.896 145 L HN 0.378 nan 8.230 nan 0.000 0.432 146 L N -0.639 120.595 121.223 0.019 0.000 2.046 146 L HA -0.206 4.131 4.340 -0.005 0.000 0.208 146 L C 2.669 179.543 176.870 0.007 0.000 1.077 146 L CA 1.936 56.779 54.840 0.004 0.000 0.747 146 L CB -0.862 41.199 42.059 0.005 0.000 0.896 146 L HN 0.467 nan 8.230 nan 0.000 0.432 147 T N -4.089 110.476 114.554 0.018 0.000 3.067 147 T HA 0.155 4.502 4.350 -0.005 0.000 0.261 147 T C 1.515 176.224 174.700 0.016 0.000 1.110 147 T CA 0.520 62.630 62.100 0.016 0.000 1.113 147 T CB 0.314 69.194 68.868 0.021 0.000 0.917 147 T HN 0.479 nan 8.240 nan 0.000 0.499 148 G N 1.318 110.130 108.800 0.020 0.000 2.159 148 G HA2 -0.045 3.912 3.960 -0.005 0.000 0.256 148 G HA3 -0.045 3.912 3.960 -0.005 0.000 0.256 148 G C 0.229 175.145 174.900 0.027 0.000 0.977 148 G CA -0.065 45.048 45.100 0.021 0.000 0.652 148 G HN 1.189 nan 8.290 nan 0.000 0.531 149 A N 0.529 123.367 122.820 0.031 0.000 2.363 149 A HA 0.729 5.047 4.320 -0.005 0.000 0.270 149 A C -1.402 176.210 177.584 0.048 0.000 1.121 149 A CA -1.003 51.052 52.037 0.030 0.000 0.800 149 A CB 0.430 19.444 19.000 0.023 0.000 1.052 149 A HN 0.169 nan 8.150 nan 0.000 0.493 150 P HA 0.029 nan 4.420 nan 0.000 0.267 150 P C -0.513 176.840 177.300 0.089 0.000 1.200 150 P CA 0.202 63.342 63.100 0.067 0.000 0.772 150 P CB 0.131 31.857 31.700 0.044 0.000 0.855 151 Y N 2.748 123.052 120.300 0.007 0.000 2.712 151 Y HA 0.018 4.566 4.550 -0.004 0.000 0.333 151 Y C 0.218 176.123 175.900 0.009 0.000 1.225 151 Y CA 0.823 58.928 58.100 0.008 0.000 1.499 151 Y CB 0.283 38.745 38.460 0.005 0.000 1.288 151 Y HN 0.335 nan 8.280 nan 0.000 0.575 152 Q N 4.331 123.682 119.800 -0.749 0.000 2.356 152 Q HA 0.324 4.662 4.340 -0.005 0.000 0.270 152 Q C 0.428 175.876 176.000 -0.921 0.000 1.058 152 Q CA -0.760 54.654 55.803 -0.648 0.000 0.802 152 Q CB 2.330 30.903 28.738 -0.275 0.000 1.303 152 Q HN 0.727 nan 8.270 nan 0.000 0.444 153 V N 0.505 120.052 119.914 -0.612 0.000 2.427 153 V HA -0.101 4.016 4.120 -0.005 0.000 0.248 153 V C 0.657 176.663 176.094 -0.146 0.000 1.051 153 V CA 1.429 63.545 62.300 -0.307 0.000 1.048 153 V CB -0.100 31.676 31.823 -0.078 0.000 0.666 153 V HN 0.757 nan 8.190 nan 0.000 0.456 154 T N 1.968 116.441 114.554 -0.134 0.000 3.068 154 T HA 0.387 4.734 4.350 -0.005 0.000 0.364 154 T C -2.397 172.253 174.700 -0.084 0.000 1.161 154 T CA -0.872 61.184 62.100 -0.074 0.000 1.155 154 T CB 1.526 70.365 68.868 -0.047 0.000 1.060 154 T HN 0.262 nan 8.240 nan 0.000 0.513 155 P HA 0.288 nan 4.420 nan 0.000 0.274 155 P C -0.699 176.581 177.300 -0.034 0.000 1.256 155 P CA -0.426 62.635 63.100 -0.064 0.000 0.795 155 P CB 0.874 32.545 31.700 -0.047 0.000 1.038 156 D N 0.660 121.044 120.400 -0.027 0.000 2.352 156 D HA 0.080 4.717 4.640 -0.005 0.000 0.245 156 D C 1.328 177.626 176.300 -0.003 0.000 1.224 156 D CA -0.104 53.885 54.000 -0.017 0.000 0.879 156 D CB 0.034 40.824 40.800 -0.017 0.000 1.057 156 D HN 0.193 nan 8.370 nan 0.000 0.491 157 L N 3.040 124.265 121.223 0.002 0.000 2.187 157 L HA -0.145 4.192 4.340 -0.005 0.000 0.213 157 L C 2.040 178.920 176.870 0.016 0.000 1.100 157 L CA 0.862 55.713 54.840 0.018 0.000 0.765 157 L CB -0.145 41.927 42.059 0.022 0.000 0.904 157 L HN 0.426 nan 8.230 nan 0.000 0.437 158 E N -0.378 119.825 120.200 0.006 0.000 2.268 158 E HA -0.112 4.236 4.350 -0.005 0.000 0.195 158 E C 2.203 178.808 176.600 0.008 0.000 0.995 158 E CA 0.975 57.379 56.400 0.007 0.000 0.836 158 E CB 0.073 29.774 29.700 0.003 0.000 0.763 158 E HN 0.392 nan 8.360 nan 0.000 0.491 159 V N 1.082 121.000 119.914 0.007 0.000 2.490 159 V HA -0.031 4.086 4.120 -0.005 0.000 0.238 159 V C 2.344 178.446 176.094 0.013 0.000 1.056 159 V CA 0.564 62.868 62.300 0.007 0.000 1.075 159 V CB -0.235 31.588 31.823 0.001 0.000 0.746 159 V HN 0.118 nan 8.190 nan 0.000 0.479 160 I N -0.127 120.452 120.570 0.016 0.000 2.226 160 I HA -0.231 3.937 4.170 -0.005 0.000 0.245 160 I C 2.253 178.392 176.117 0.037 0.000 1.100 160 I CA 1.559 62.874 61.300 0.025 0.000 1.374 160 I CB 0.066 38.082 38.000 0.027 0.000 1.057 160 I HN 0.250 nan 8.210 nan 0.000 0.413 161 L N 0.925 122.173 121.223 0.043 0.000 2.012 161 L HA -0.152 4.185 4.340 -0.005 0.000 0.210 161 L C -0.399 176.499 176.870 0.047 0.000 1.073 161 L CA 1.539 56.414 54.840 0.058 0.000 0.748 161 L CB -2.124 39.978 42.059 0.072 0.000 0.891 161 L HN 0.228 nan 8.230 nan 0.000 0.431 162 P HA -0.114 nan 4.420 nan 0.000 0.217 162 P C 1.468 178.779 177.300 0.017 0.000 1.151 162 P CA 1.568 64.680 63.100 0.021 0.000 0.828 162 P CB 0.005 31.712 31.700 0.011 0.000 0.788 163 A N -0.448 122.383 122.820 0.018 0.000 1.908 163 A HA -0.181 4.136 4.320 -0.005 0.000 0.218 163 A C 2.218 179.812 177.584 0.016 0.000 1.181 163 A CA 1.500 53.546 52.037 0.014 0.000 0.627 163 A CB -1.689 17.320 19.000 0.015 0.000 0.818 163 A HN 0.108 nan 8.150 nan 0.000 0.445 164 L N -0.805 120.434 121.223 0.026 0.000 2.017 164 L HA -0.220 4.117 4.340 -0.005 0.000 0.208 164 L C 2.902 179.786 176.870 0.023 0.000 1.073 164 L CA 1.259 56.115 54.840 0.028 0.000 0.745 164 L CB -0.499 41.587 42.059 0.045 0.000 0.894 164 L HN 0.405 nan 8.230 nan 0.000 0.432 165 Q N -0.249 119.567 119.800 0.027 0.000 2.181 165 Q HA -0.207 4.130 4.340 -0.005 0.000 0.205 165 Q C 2.333 178.332 176.000 -0.000 0.000 0.980 165 Q CA 1.610 57.423 55.803 0.017 0.000 0.862 165 Q CB -0.400 28.351 28.738 0.022 0.000 0.905 165 Q HN 0.556 nan 8.270 nan 0.000 0.429 166 A N 0.766 123.586 122.820 0.001 0.000 2.131 166 A HA -0.201 4.117 4.320 -0.005 0.000 0.220 166 A C 1.777 179.356 177.584 -0.009 0.000 1.158 166 A CA 1.254 53.287 52.037 -0.005 0.000 0.665 166 A CB -0.224 18.774 19.000 -0.003 0.000 0.795 166 A HN 0.401 nan 8.150 nan 0.000 0.460 167 Q N -1.050 118.745 119.800 -0.008 0.000 2.319 167 Q HA 0.340 4.677 4.340 -0.005 0.000 0.209 167 Q C -0.145 175.844 176.000 -0.018 0.000 0.884 167 Q CA -0.142 55.653 55.803 -0.013 0.000 0.938 167 Q CB 0.341 29.071 28.738 -0.012 0.000 1.098 167 Q HN 0.565 nan 8.270 nan 0.000 0.517 168 L N 1.609 122.821 121.223 -0.019 0.000 2.358 168 L HA 0.349 4.686 4.340 -0.005 0.000 0.268 168 L C 0.327 177.176 176.870 -0.035 0.000 1.032 168 L CA -0.973 53.852 54.840 -0.026 0.000 0.805 168 L CB 1.005 43.049 42.059 -0.025 0.000 1.253 168 L HN 0.038 nan 8.230 nan 0.000 0.452 169 K N -0.274 120.101 120.400 -0.041 0.000 2.187 169 K HA 0.205 4.523 4.320 -0.005 0.000 0.247 169 K C -0.425 176.138 176.600 -0.061 0.000 1.019 169 K CA -0.586 55.674 56.287 -0.045 0.000 0.893 169 K CB 0.057 32.532 32.500 -0.042 0.000 1.025 169 K HN 0.383 nan 8.250 nan 0.000 0.500 170 T N 0.711 115.232 114.554 -0.055 0.000 2.902 170 T HA 0.234 4.581 4.350 -0.005 0.000 0.301 170 T C 1.186 175.833 174.700 -0.088 0.000 1.012 170 T CA 0.820 62.882 62.100 -0.062 0.000 1.151 170 T CB 0.434 69.276 68.868 -0.043 0.000 0.946 170 T HN 0.888 nan 8.240 nan 0.000 0.542 171 G N 1.784 110.510 108.800 -0.123 0.000 2.225 171 G HA2 -0.131 3.826 3.960 -0.005 0.000 0.254 171 G HA3 -0.131 3.826 3.960 -0.005 0.000 0.254 171 G C 0.360 175.016 174.900 -0.406 0.000 0.988 171 G CA 0.062 45.054 45.100 -0.180 0.000 0.625 171 G HN 1.148 nan 8.290 nan 0.000 0.527 172 A N 0.465 123.084 122.820 -0.334 0.000 2.296 172 A HA 0.719 5.036 4.320 -0.005 0.000 0.264 172 A C 0.160 177.440 177.584 -0.506 0.000 1.097 172 A CA -0.052 51.768 52.037 -0.363 0.000 0.811 172 A CB 0.369 19.289 19.000 -0.133 0.000 1.072 172 A HN 0.637 nan 8.150 nan 0.000 0.495 173 H N -0.638 118.447 119.070 0.025 0.000 2.667 173 H HA 0.551 5.105 4.556 -0.005 0.000 0.353 173 H C -0.580 174.775 175.328 0.044 0.000 1.072 173 H CA -0.178 55.898 56.048 0.047 0.000 1.214 173 H CB 1.765 31.544 29.762 0.028 0.000 1.600 173 H HN 0.806 nan 8.280 nan 0.000 0.527 174 A N 3.121 126.057 122.820 0.193 0.000 2.260 174 A HA 0.516 4.834 4.320 -0.005 0.000 0.314 174 A C -0.268 177.424 177.584 0.180 0.000 1.257 174 A CA -0.587 51.535 52.037 0.142 0.000 0.871 174 A CB 0.382 19.449 19.000 0.111 0.000 1.166 174 A HN 0.374 nan 8.150 nan 0.000 0.522 175 V N 5.026 125.018 119.914 0.130 0.000 2.376 175 V HA 0.285 4.402 4.120 -0.005 0.000 0.287 175 V C -0.141 176.023 176.094 0.117 0.000 1.015 175 V CA -0.216 62.163 62.300 0.132 0.000 0.834 175 V CB 1.198 33.025 31.823 0.006 0.000 1.001 175 V HN 0.778 nan 8.190 nan 0.000 0.428 176 I N 4.649 125.311 120.570 0.152 0.000 2.352 176 I HA 0.176 4.344 4.170 -0.005 0.000 0.290 176 I C 1.606 177.800 176.117 0.128 0.000 1.036 176 I CA 0.023 61.403 61.300 0.132 0.000 1.336 176 I CB 1.764 39.846 38.000 0.136 0.000 1.407 176 I HN 0.801 nan 8.210 nan 0.000 0.497 177 T N -0.367 114.249 114.554 0.103 0.000 3.067 177 T HA -0.012 4.335 4.350 -0.005 0.000 0.257 177 T C 0.676 175.433 174.700 0.095 0.000 1.105 177 T CA 0.223 62.372 62.100 0.082 0.000 1.104 177 T CB -0.169 68.740 68.868 0.067 0.000 0.925 177 T HN 0.681 nan 8.240 nan 0.000 0.498 178 D N 1.104 121.576 120.400 0.120 0.000 2.696 178 D HA 0.210 4.848 4.640 -0.005 0.000 0.269 178 D C -0.264 176.131 176.300 0.158 0.000 1.319 178 D CA -0.588 53.490 54.000 0.130 0.000 0.826 178 D CB -0.387 40.490 40.800 0.129 0.000 1.086 178 D HN 0.232 nan 8.370 nan 0.000 0.481 179 V N 0.954 120.987 119.914 0.199 0.000 2.521 179 V HA 0.085 4.202 4.120 -0.005 0.000 0.286 179 V C 0.507 176.773 176.094 0.286 0.000 1.034 179 V CA -0.011 62.436 62.300 0.245 0.000 1.045 179 V CB 0.738 32.758 31.823 0.328 0.000 0.974 179 V HN 0.173 nan 8.190 nan 0.000 0.480 180 Q N 5.176 125.076 119.800 0.165 0.000 2.314 180 Q HA 0.536 4.873 4.340 -0.005 0.000 0.259 180 Q C -0.499 175.507 176.000 0.011 0.000 0.951 180 Q CA -0.412 55.467 55.803 0.126 0.000 0.909 180 Q CB 1.794 30.591 28.738 0.098 0.000 1.236 180 Q HN 0.601 nan 8.270 nan 0.000 0.444 181 R N 1.988 122.469 120.500 -0.033 0.000 2.422 181 R HA 0.573 4.910 4.340 -0.005 0.000 0.307 181 R C -0.077 176.194 176.300 -0.048 0.000 1.004 181 R CA 0.087 56.091 56.100 -0.160 0.000 0.882 181 R CB 1.526 31.531 30.300 -0.493 0.000 1.164 181 R HN 0.894 nan 8.270 nan 0.000 0.489 182 A N 2.883 125.683 122.820 -0.032 0.000 5.382 182 A HA -0.366 3.952 4.320 -0.005 0.000 0.307 182 A C 0.640 178.238 177.584 0.023 0.000 1.937 182 A CA 1.655 53.688 52.037 -0.005 0.000 0.715 182 A CB -1.452 17.542 19.000 -0.010 0.000 1.293 182 A HN 0.874 nan 8.150 nan 0.000 0.374 183 D N 0.677 121.096 120.400 0.032 0.000 2.336 183 D HA 0.261 4.898 4.640 -0.005 0.000 0.229 183 D C 0.676 177.016 176.300 0.067 0.000 1.061 183 D CA 0.856 54.882 54.000 0.044 0.000 0.875 183 D CB -0.016 40.806 40.800 0.036 0.000 0.904 183 D HN 0.592 nan 8.370 nan 0.000 0.525 184 Q N 0.226 120.083 119.800 0.095 0.000 2.226 184 Q HA 0.509 4.846 4.340 -0.005 0.000 0.256 184 Q C -0.660 175.460 176.000 0.200 0.000 0.962 184 Q CA -0.743 55.153 55.803 0.154 0.000 0.887 184 Q CB 2.921 31.802 28.738 0.238 0.000 1.282 184 Q HN 0.251 nan 8.270 nan 0.000 0.449 185 I N -0.038 120.644 120.570 0.187 0.000 2.582 185 I HA 0.712 4.879 4.170 -0.005 0.000 0.292 185 I C -0.589 175.592 176.117 0.107 0.000 1.066 185 I CA -0.210 61.199 61.300 0.183 0.000 1.053 185 I CB 1.833 39.906 38.000 0.122 0.000 1.241 185 I HN 0.772 nan 8.210 nan 0.000 0.421 186 G N 5.248 114.096 108.800 0.079 0.000 2.450 186 G HA2 0.319 4.276 3.960 -0.005 0.000 0.273 186 G HA3 0.319 4.276 3.960 -0.005 0.000 0.273 186 G C -1.926 172.925 174.900 -0.083 0.000 1.221 186 G CA -0.359 44.660 45.100 -0.135 0.000 0.900 186 G HN 0.614 nan 8.290 nan 0.000 0.483 187 C N 0.590 119.782 119.300 -0.180 0.000 2.382 187 C HA 0.929 5.386 4.460 -0.005 0.000 0.327 187 C C 0.633 175.741 174.990 0.197 0.000 1.250 187 C CA 0.219 59.250 59.018 0.022 0.000 1.707 187 C CB 0.366 28.094 27.740 -0.019 0.000 2.272 187 C HN 1.135 nan 8.230 nan 0.000 0.506 188 A N 2.755 125.776 122.820 0.335 0.000 2.371 188 A HA 0.964 5.281 4.320 -0.005 0.000 0.311 188 A C -1.170 176.695 177.584 0.469 0.000 1.068 188 A CA -0.467 51.811 52.037 0.403 0.000 0.744 188 A CB 0.913 20.096 19.000 0.303 0.000 1.239 188 A HN 1.224 nan 8.150 nan 0.000 0.435 189 W N 1.170 122.510 121.300 0.066 0.000 3.005 189 W HA 0.675 5.334 4.660 -0.003 0.000 0.343 189 W C -2.345 174.216 176.519 0.070 0.000 1.243 189 W CA -1.092 56.289 57.345 0.061 0.000 1.186 189 W CB 0.725 30.206 29.460 0.034 0.000 1.453 189 W HN 0.524 nan 8.180 nan 0.000 0.575 190 L N 3.527 124.813 121.223 0.105 0.000 2.276 190 L HA 0.266 4.604 4.340 -0.005 0.000 0.286 190 L C 0.353 177.256 176.870 0.055 0.000 1.061 190 L CA -0.637 54.193 54.840 -0.016 0.000 0.807 190 L CB 0.417 42.519 42.059 0.071 0.000 1.177 190 L HN 0.528 nan 8.230 nan 0.000 0.429 191 D N 1.304 121.649 120.400 -0.091 0.000 2.433 191 D HA 0.013 4.650 4.640 -0.005 0.000 0.255 191 D C 0.684 177.028 176.300 0.074 0.000 1.226 191 D CA -0.451 53.580 54.000 0.052 0.000 1.015 191 D CB 0.661 41.458 40.800 -0.004 0.000 1.091 191 D HN 0.486 nan 8.370 nan 0.000 0.527 192 E N -0.794 119.464 120.200 0.097 0.000 2.267 192 E HA -0.119 4.229 4.350 -0.005 0.000 0.197 192 E C 1.319 177.909 176.600 -0.017 0.000 0.998 192 E CA 1.156 57.594 56.400 0.063 0.000 0.830 192 E CB -0.148 29.598 29.700 0.076 0.000 0.751 192 E HN 0.550 nan 8.360 nan 0.000 0.491 193 A N -0.118 122.655 122.820 -0.077 0.000 2.275 193 A HA 0.349 4.666 4.320 -0.005 0.000 0.212 193 A C 1.574 178.920 177.584 -0.398 0.000 1.201 193 A CA 0.573 52.483 52.037 -0.211 0.000 0.843 193 A CB -0.048 18.830 19.000 -0.203 0.000 0.873 193 A HN 0.280 nan 8.150 nan 0.000 0.492 194 G N -0.806 107.848 108.800 -0.244 0.000 2.143 194 G HA2 -0.260 3.698 3.960 -0.005 0.000 0.249 194 G HA3 -0.260 3.698 3.960 -0.005 0.000 0.249 194 G C -0.072 174.703 174.900 -0.208 0.000 0.981 194 G CA 0.498 45.473 45.100 -0.208 0.000 0.665 194 G HN 0.797 nan 8.290 nan 0.000 0.528 195 H N -0.709 118.328 119.070 -0.055 0.000 2.473 195 H HA 0.480 5.035 4.556 -0.002 0.000 0.327 195 H C 0.502 175.731 175.328 -0.166 0.000 1.105 195 H CA -0.963 55.031 56.048 -0.089 0.000 1.280 195 H CB 1.738 31.449 29.762 -0.085 0.000 1.450 195 H HN 0.119 nan 8.280 nan 0.000 0.492 196 V N 4.516 124.418 119.914 -0.020 0.000 2.485 196 V HA -0.040 4.077 4.120 -0.005 0.000 0.287 196 V C 0.196 176.140 176.094 -0.250 0.000 1.022 196 V CA 0.123 62.343 62.300 -0.133 0.000 1.067 196 V CB 0.231 32.015 31.823 -0.065 0.000 0.967 196 V HN 0.712 nan 8.190 nan 0.000 0.479 197 Q N 3.497 122.975 119.800 -0.537 0.000 2.351 197 Q HA 0.586 4.923 4.340 -0.005 0.000 0.273 197 Q C -1.139 174.576 176.000 -0.476 0.000 1.077 197 Q CA -0.688 54.684 55.803 -0.718 0.000 0.843 197 Q CB 2.993 30.905 28.738 -1.375 0.000 1.367 197 Q HN 0.751 nan 8.270 nan 0.000 0.449 198 Y N 0.185 120.301 120.300 -0.308 0.000 2.479 198 Y HA 0.476 5.024 4.550 -0.003 0.000 0.338 198 Y C -1.419 174.561 175.900 0.132 0.000 1.055 198 Y CA -1.005 57.101 58.100 0.009 0.000 1.023 198 Y CB 1.341 39.800 38.460 -0.002 0.000 1.287 198 Y HN 0.794 nan 8.280 nan 0.000 0.447 199 C N 3.553 122.675 119.300 -0.297 0.000 2.505 199 C HA 1.036 5.493 4.460 -0.005 0.000 0.342 199 C C -0.048 174.627 174.990 -0.525 0.000 1.121 199 C CA 0.099 58.975 59.018 -0.236 0.000 1.306 199 C CB 0.409 28.166 27.740 0.030 0.000 1.897 199 C HN 1.234 nan 8.230 nan 0.000 0.446 200 G N 1.795 110.359 108.800 -0.393 0.000 3.015 200 G HA2 1.033 4.990 3.960 -0.005 0.000 0.281 200 G HA3 1.033 4.990 3.960 -0.005 0.000 0.281 200 G C -1.044 173.838 174.900 -0.030 0.000 1.386 200 G CA -0.273 44.688 45.100 -0.231 0.000 0.959 200 G HN 1.854 nan 8.290 nan 0.000 0.522 201 A N -0.506 122.324 122.820 0.017 0.000 2.566 201 A HA 0.812 5.129 4.320 -0.005 0.000 0.292 201 A C -0.255 177.362 177.584 0.056 0.000 1.112 201 A CA -0.783 51.273 52.037 0.032 0.000 0.707 201 A CB 1.429 20.438 19.000 0.015 0.000 1.302 201 A HN 0.760 nan 8.150 nan 0.000 0.409 202 R N 0.791 121.320 120.500 0.048 0.000 2.421 202 R HA 0.175 4.513 4.340 -0.005 0.000 0.305 202 R C 0.275 176.601 176.300 0.044 0.000 1.039 202 R CA -0.109 56.021 56.100 0.049 0.000 1.003 202 R CB 0.211 30.533 30.300 0.038 0.000 0.959 202 R HN 0.691 nan 8.270 nan 0.000 0.427 203 R N 4.422 124.953 120.500 0.053 0.000 2.522 203 R HA 0.089 4.426 4.340 -0.005 0.000 0.284 203 R C -0.536 175.785 176.300 0.033 0.000 1.032 203 R CA 0.030 56.159 56.100 0.048 0.000 1.049 203 R CB 0.406 30.739 30.300 0.056 0.000 0.956 203 R HN 0.515 nan 8.270 nan 0.000 0.422 204 L N 6.088 127.330 121.223 0.031 0.000 2.344 204 L HA 0.531 4.869 4.340 -0.005 0.000 0.272 204 L C -1.666 175.231 176.870 0.045 0.000 1.035 204 L CA -2.428 52.431 54.840 0.031 0.000 0.807 204 L CB 1.329 43.393 42.059 0.008 0.000 1.237 204 L HN 0.624 nan 8.230 nan 0.000 0.442 205 P HA 0.287 nan 4.420 nan 0.000 0.269 205 P C 0.073 177.391 177.300 0.030 0.000 1.215 205 P CA 0.294 63.402 63.100 0.013 0.000 0.780 205 P CB 0.868 32.583 31.700 0.026 0.000 0.898 206 G N 0.705 109.394 108.800 -0.185 0.000 2.655 206 G HA2 -0.042 3.915 3.960 -0.005 0.000 0.680 206 G HA3 -0.042 3.915 3.960 -0.005 0.000 0.680 206 G C -1.433 172.992 174.900 -0.793 0.000 1.302 206 G CA -0.863 44.013 45.100 -0.373 0.000 0.872 206 G HN 0.848 nan 8.290 nan 0.000 0.540 207 H N -0.728 117.979 119.070 -0.605 0.000 2.667 207 H HA 0.586 5.139 4.556 -0.005 0.000 0.353 207 H C -1.015 173.839 175.328 -0.791 0.000 1.072 207 H CA -0.287 55.488 56.048 -0.455 0.000 1.214 207 H CB 1.714 31.357 29.762 -0.199 0.000 1.600 207 H HN 0.516 nan 8.280 nan 0.000 0.527 208 Y N 0.546 120.903 120.300 0.095 0.000 2.562 208 Y HA 0.241 4.788 4.550 -0.005 0.000 0.343 208 Y C 0.505 176.423 175.900 0.030 0.000 1.025 208 Y CA -1.013 57.116 58.100 0.050 0.000 1.082 208 Y CB 1.392 39.870 38.460 0.030 0.000 1.264 208 Y HN 0.493 nan 8.280 nan 0.000 0.478 209 N N 0.094 118.874 118.700 0.133 0.000 2.492 209 N HA 0.397 5.134 4.740 -0.005 0.000 0.289 209 N C 0.827 176.372 175.510 0.058 0.000 1.133 209 N CA 0.629 53.694 53.050 0.026 0.000 0.961 209 N CB 1.570 40.012 38.487 -0.075 0.000 1.186 209 N HN 0.942 nan 8.380 nan 0.000 0.493 210 G N -0.326 108.485 108.800 0.019 0.000 2.179 210 G HA2 -0.360 3.598 3.960 -0.005 0.000 0.260 210 G HA3 -0.360 3.598 3.960 -0.005 0.000 0.260 210 G C 1.081 176.017 174.900 0.059 0.000 0.977 210 G CA 1.211 46.334 45.100 0.039 0.000 0.641 210 G HN 0.663 nan 8.290 nan 0.000 0.533 211 T N -1.513 113.087 114.554 0.077 0.000 2.674 211 T HA 0.099 4.446 4.350 -0.005 0.000 0.265 211 T C 2.569 177.312 174.700 0.072 0.000 1.039 211 T CA 1.968 64.116 62.100 0.080 0.000 1.150 211 T CB -0.930 68.000 68.868 0.105 0.000 0.864 211 T HN 1.254 nan 8.240 nan 0.000 0.427 212 G N 2.047 110.894 108.800 0.078 0.000 2.476 212 G HA2 -0.255 3.703 3.960 -0.005 0.000 0.218 212 G HA3 -0.255 3.703 3.960 -0.005 0.000 0.218 212 G C 1.338 176.281 174.900 0.071 0.000 1.164 212 G CA 1.169 46.316 45.100 0.079 0.000 0.768 212 G HN 0.475 nan 8.290 nan 0.000 0.560 213 D N 0.302 120.743 120.400 0.068 0.000 2.106 213 D HA -0.107 4.531 4.640 -0.005 0.000 0.191 213 D C 2.696 179.031 176.300 0.058 0.000 0.997 213 D CA 1.772 55.811 54.000 0.064 0.000 0.834 213 D CB -0.867 39.967 40.800 0.058 0.000 0.956 213 D HN 0.252 nan 8.370 nan 0.000 0.448 214 T N 1.290 115.879 114.554 0.057 0.000 2.746 214 T HA -0.120 4.227 4.350 -0.005 0.000 0.267 214 T C 1.977 176.716 174.700 0.066 0.000 1.039 214 T CA 0.438 62.574 62.100 0.060 0.000 1.142 214 T CB -0.384 68.517 68.868 0.056 0.000 0.866 214 T HN 0.011 nan 8.240 nan 0.000 0.444 215 L N 1.541 122.800 121.223 0.058 0.000 1.990 215 L HA -0.081 4.257 4.340 -0.005 0.000 0.213 215 L C 2.641 179.528 176.870 0.029 0.000 1.072 215 L CA 2.126 56.992 54.840 0.044 0.000 0.755 215 L CB -1.005 41.075 42.059 0.035 0.000 0.889 215 L HN 0.239 nan 8.230 nan 0.000 0.432 216 A N -0.747 122.093 122.820 0.034 0.000 1.902 216 A HA -0.131 4.187 4.320 -0.005 0.000 0.217 216 A C 2.436 180.029 177.584 0.016 0.000 1.181 216 A CA 1.991 54.042 52.037 0.024 0.000 0.623 216 A CB -1.225 17.799 19.000 0.039 0.000 0.818 216 A HN 0.600 nan 8.150 nan 0.000 0.443 217 A N -0.634 122.203 122.820 0.030 0.000 1.877 217 A HA 0.006 4.323 4.320 -0.005 0.000 0.216 217 A C 2.245 179.853 177.584 0.039 0.000 1.186 217 A CA 1.800 53.851 52.037 0.023 0.000 0.620 217 A CB -0.962 18.061 19.000 0.037 0.000 0.822 217 A HN 0.392 nan 8.150 nan 0.000 0.443 218 V N 0.209 120.168 119.914 0.075 0.000 2.295 218 V HA -0.275 3.842 4.120 -0.005 0.000 0.246 218 V C 2.436 178.544 176.094 0.024 0.000 1.049 218 V CA 2.071 64.441 62.300 0.116 0.000 1.024 218 V CB -0.710 31.225 31.823 0.187 0.000 0.648 218 V HN 0.569 nan 8.190 nan 0.000 0.447 219 I N 0.439 120.997 120.570 -0.020 0.000 2.127 219 I HA -0.275 3.892 4.170 -0.005 0.000 0.241 219 I C 2.705 178.799 176.117 -0.038 0.000 1.075 219 I CA 1.634 62.897 61.300 -0.063 0.000 1.334 219 I CB -0.661 37.290 38.000 -0.082 0.000 1.040 219 I HN 0.290 nan 8.210 nan 0.000 0.405 220 A N 0.920 123.721 122.820 -0.031 0.000 1.892 220 A HA -0.192 4.126 4.320 -0.005 0.000 0.218 220 A C 2.443 180.001 177.584 -0.042 0.000 1.188 220 A CA 2.172 54.180 52.037 -0.049 0.000 0.631 220 A CB -1.575 17.376 19.000 -0.082 0.000 0.822 220 A HN 0.489 nan 8.150 nan 0.000 0.447 221 G N -0.480 108.308 108.800 -0.020 0.000 2.418 221 G HA2 -0.142 3.815 3.960 -0.005 0.000 0.217 221 G HA3 -0.142 3.815 3.960 -0.005 0.000 0.217 221 G C 1.580 176.644 174.900 0.274 0.000 1.158 221 G CA 1.035 46.206 45.100 0.119 0.000 0.771 221 G HN 0.432 nan 8.290 nan 0.000 0.545 222 L N -0.198 121.112 121.223 0.145 0.000 2.027 222 L HA 0.047 4.384 4.340 -0.005 0.000 0.206 222 L C 2.935 179.940 176.870 0.225 0.000 1.074 222 L CA 0.516 55.440 54.840 0.141 0.000 0.745 222 L CB -0.410 41.584 42.059 -0.108 0.000 0.898 222 L HN 0.173 nan 8.230 nan 0.000 0.433 223 L N -0.379 120.911 121.223 0.112 0.000 2.042 223 L HA -0.164 4.174 4.340 -0.005 0.000 0.210 223 L C 2.646 179.588 176.870 0.119 0.000 1.076 223 L CA 1.442 56.334 54.840 0.087 0.000 0.749 223 L CB -1.182 40.890 42.059 0.022 0.000 0.893 223 L HN 0.350 nan 8.230 nan 0.000 0.432 224 G N -0.492 108.407 108.800 0.165 0.000 2.462 224 G HA2 -0.242 3.716 3.960 -0.005 0.000 0.220 224 G HA3 -0.242 3.716 3.960 -0.005 0.000 0.220 224 G C 1.665 176.705 174.900 0.234 0.000 1.121 224 G CA 0.328 45.570 45.100 0.238 0.000 0.758 224 G HN 0.294 nan 8.290 nan 0.000 0.559 225 R N -0.119 120.517 120.500 0.227 0.000 2.334 225 R HA 0.213 4.550 4.340 -0.005 0.000 0.220 225 R C 1.624 177.899 176.300 -0.042 0.000 0.917 225 R CA 0.493 56.659 56.100 0.110 0.000 1.073 225 R CB 0.175 30.598 30.300 0.204 0.000 1.056 225 R HN 0.393 nan 8.270 nan 0.000 0.506 226 G N 0.353 109.142 108.800 -0.019 0.000 2.157 226 G HA2 -0.291 3.666 3.960 -0.005 0.000 0.239 226 G HA3 -0.291 3.666 3.960 -0.005 0.000 0.239 226 G C -0.280 174.527 174.900 -0.155 0.000 0.982 226 G CA -0.337 44.701 45.100 -0.103 0.000 0.650 226 G HN 0.295 nan 8.290 nan 0.000 0.527 227 Y N 2.253 122.541 120.300 -0.021 0.000 2.402 227 Y HA 0.397 4.944 4.550 -0.005 0.000 0.333 227 Y C -1.147 174.714 175.900 -0.065 0.000 1.076 227 Y CA -1.620 56.451 58.100 -0.048 0.000 1.299 227 Y CB 0.590 39.005 38.460 -0.074 0.000 1.197 227 Y HN 0.048 nan 8.280 nan 0.000 0.517 228 P HA -0.130 nan 4.420 nan 0.000 0.269 228 P C 0.856 178.125 177.300 -0.051 0.000 1.211 228 P CA -0.150 62.956 63.100 0.011 0.000 0.781 228 P CB 1.012 32.725 31.700 0.021 0.000 0.877 229 L N 2.862 124.002 121.223 -0.139 0.000 1.990 229 L HA -0.248 4.089 4.340 -0.005 0.000 0.213 229 L C 2.436 179.092 176.870 -0.357 0.000 1.072 229 L CA 2.807 57.459 54.840 -0.313 0.000 0.755 229 L CB -1.708 40.034 42.059 -0.528 0.000 0.889 229 L HN 0.499 nan 8.230 nan 0.000 0.432 230 A N 0.182 122.889 122.820 -0.187 0.000 1.865 230 A HA -0.137 4.180 4.320 -0.005 0.000 0.217 230 A C 0.078 177.598 177.584 -0.106 0.000 1.191 230 A CA 2.131 54.124 52.037 -0.073 0.000 0.623 230 A CB -2.292 16.832 19.000 0.207 0.000 0.826 230 A HN 0.524 nan 8.150 nan 0.000 0.444 231 P HA -0.091 nan 4.420 nan 0.000 0.218 231 P C 1.392 178.569 177.300 -0.205 0.000 1.149 231 P CA 1.677 64.721 63.100 -0.093 0.000 0.817 231 P CB -0.406 31.286 31.700 -0.014 0.000 0.785 232 T N 0.765 115.191 114.554 -0.212 0.000 2.674 232 T HA -0.088 4.260 4.350 -0.005 0.000 0.265 232 T C 1.931 176.434 174.700 -0.328 0.000 1.039 232 T CA 1.143 63.073 62.100 -0.284 0.000 1.150 232 T CB -0.856 67.888 68.868 -0.207 0.000 0.864 232 T HN 0.053 nan 8.240 nan 0.000 0.427 233 L N 0.696 121.709 121.223 -0.350 0.000 2.042 233 L HA -0.130 4.207 4.340 -0.005 0.000 0.210 233 L C 3.052 179.767 176.870 -0.260 0.000 1.076 233 L CA 1.251 55.878 54.840 -0.355 0.000 0.749 233 L CB -0.747 40.972 42.059 -0.566 0.000 0.893 233 L HN 0.258 nan 8.230 nan 0.000 0.432 234 A N 0.266 122.955 122.820 -0.217 0.000 1.883 234 A HA -0.272 4.045 4.320 -0.005 0.000 0.217 234 A C 2.451 179.895 177.584 -0.234 0.000 1.186 234 A CA 2.058 53.996 52.037 -0.165 0.000 0.624 234 A CB -0.614 18.317 19.000 -0.114 0.000 0.822 234 A HN 0.381 nan 8.150 nan 0.000 0.444 235 R N -0.526 119.760 120.500 -0.356 0.000 2.092 235 R HA -0.020 4.317 4.340 -0.005 0.000 0.231 235 R C 2.294 178.219 176.300 -0.626 0.000 1.119 235 R CA 1.350 57.106 56.100 -0.573 0.000 0.970 235 R CB -0.420 29.387 30.300 -0.822 0.000 0.864 235 R HN 0.418 nan 8.270 nan 0.000 0.440 236 A N 1.211 123.760 122.820 -0.451 0.000 1.883 236 A HA -0.219 4.098 4.320 -0.005 0.000 0.217 236 A C 1.787 179.312 177.584 -0.097 0.000 1.186 236 A CA 1.966 53.855 52.037 -0.247 0.000 0.624 236 A CB -0.777 18.109 19.000 -0.190 0.000 0.822 236 A HN 0.521 nan 8.150 nan 0.000 0.444 237 N N -0.882 117.745 118.700 -0.122 0.000 2.120 237 N HA -0.177 4.560 4.740 -0.005 0.000 0.188 237 N C 1.944 177.446 175.510 -0.014 0.000 1.024 237 N CA 1.563 54.576 53.050 -0.063 0.000 0.852 237 N CB -0.218 38.214 38.487 -0.091 0.000 1.003 237 N HN 0.514 nan 8.380 nan 0.000 0.424 238 Q N -0.291 119.491 119.800 -0.030 0.000 2.079 238 Q HA -0.099 4.238 4.340 -0.005 0.000 0.200 238 Q C 1.233 177.346 176.000 0.188 0.000 0.974 238 Q CA 1.466 57.297 55.803 0.046 0.000 0.840 238 Q CB -0.310 28.440 28.738 0.020 0.000 0.898 238 Q HN 0.422 nan 8.270 nan 0.000 0.430 239 W N -0.197 121.071 121.300 -0.052 0.000 2.358 239 W HA -0.101 4.556 4.660 -0.005 0.000 0.303 239 W C 1.877 178.369 176.519 -0.045 0.000 1.208 239 W CA 0.476 57.792 57.345 -0.048 0.000 1.274 239 W CB -0.813 28.615 29.460 -0.052 0.000 1.138 239 W HN 0.188 nan 8.180 nan 0.000 0.515 240 L N 0.046 121.373 121.223 0.174 0.000 2.046 240 L HA -0.131 4.206 4.340 -0.005 0.000 0.208 240 L C 1.465 178.354 176.870 0.032 0.000 1.077 240 L CA 1.400 56.288 54.840 0.080 0.000 0.747 240 L CB -1.625 40.469 42.059 0.057 0.000 0.896 240 L HN 0.035 nan 8.230 nan 0.000 0.432 244 V N 1.432 121.249 119.914 -0.161 0.000 2.343 244 V HA -0.175 3.942 4.120 -0.005 0.000 0.247 244 V C 3.025 178.941 176.094 -0.295 0.000 1.051 244 V CA 2.641 64.741 62.300 -0.334 0.000 1.036 244 V CB -1.164 30.458 31.823 -0.336 0.000 0.654 244 V HN 0.742 nan 8.190 nan 0.000 0.451 245 A N -0.332 122.390 122.820 -0.164 0.000 1.908 245 A HA -0.312 4.005 4.320 -0.005 0.000 0.218 245 A C 2.296 179.822 177.584 -0.097 0.000 1.181 245 A CA 2.202 54.173 52.037 -0.109 0.000 0.627 245 A CB -0.564 18.399 19.000 -0.062 0.000 0.818 245 A HN 0.644 nan 8.150 nan 0.000 0.445 246 E N -0.777 119.368 120.200 -0.093 0.000 2.051 246 E HA -0.176 4.171 4.350 -0.005 0.000 0.192 246 E C 2.023 178.581 176.600 -0.070 0.000 0.991 246 E CA 1.760 58.117 56.400 -0.071 0.000 0.799 246 E CB -0.230 29.430 29.700 -0.066 0.000 0.748 246 E HN 0.573 nan 8.360 nan 0.000 0.449 247 T N 1.455 115.945 114.554 -0.107 0.000 2.635 247 T HA -0.213 4.134 4.350 -0.005 0.000 0.267 247 T C 1.917 176.589 174.700 -0.046 0.000 1.040 247 T CA 1.843 63.888 62.100 -0.092 0.000 1.156 247 T CB -0.354 68.399 68.868 -0.191 0.000 0.863 247 T HN 0.208 nan 8.240 nan 0.000 0.430 248 I N 1.532 122.049 120.570 -0.088 0.000 2.208 248 I HA -0.227 3.940 4.170 -0.005 0.000 0.245 248 I C 2.916 179.038 176.117 0.008 0.000 1.097 248 I CA 1.275 62.575 61.300 0.000 0.000 1.363 248 I CB -0.547 37.447 38.000 -0.010 0.000 1.051 248 I HN 0.206 nan 8.210 nan 0.000 0.413 249 A N -0.076 122.734 122.820 -0.016 0.000 2.024 249 A HA -0.248 4.069 4.320 -0.005 0.000 0.220 249 A C 2.210 179.794 177.584 -0.001 0.000 1.164 249 A CA 1.490 53.522 52.037 -0.009 0.000 0.643 249 A CB -0.567 18.422 19.000 -0.019 0.000 0.806 249 A HN 0.527 nan 8.150 nan 0.000 0.451 250 Q N -0.941 118.860 119.800 0.002 0.000 2.436 250 Q HA -0.055 4.282 4.340 -0.005 0.000 0.209 250 Q C -0.513 175.498 176.000 0.018 0.000 0.965 250 Q CA 0.300 56.108 55.803 0.009 0.000 0.910 250 Q CB -0.193 28.551 28.738 0.010 0.000 0.980 250 Q HN 0.822 nan 8.270 nan 0.000 0.491 251 N N 1.583 120.298 118.700 0.025 0.000 2.686 251 N HA -0.200 4.538 4.740 -0.005 0.000 0.261 251 N C -1.078 174.451 175.510 0.030 0.000 1.001 251 N CA 0.126 53.194 53.050 0.029 0.000 0.764 251 N CB -0.656 37.843 38.487 0.020 0.000 0.898 251 N HN 0.203 nan 8.380 nan 0.000 0.544 252 R N 0.032 120.557 120.500 0.042 0.000 2.590 252 R HA 0.084 4.421 4.340 -0.005 0.000 0.274 252 R C 1.752 178.071 176.300 0.031 0.000 1.061 252 R CA 0.721 56.845 56.100 0.040 0.000 1.081 252 R CB 0.300 30.634 30.300 0.056 0.000 0.984 252 R HN 0.422 nan 8.270 nan 0.000 0.448 253 T N -2.678 111.890 114.554 0.024 0.000 3.035 253 T HA -0.048 4.300 4.350 -0.005 0.000 0.259 253 T C 0.532 175.238 174.700 0.011 0.000 1.078 253 T CA 0.281 62.390 62.100 0.015 0.000 1.132 253 T CB 0.206 69.081 68.868 0.011 0.000 0.900 253 T HN 0.382 nan 8.240 nan 0.000 0.480 254 D N 2.642 123.052 120.400 0.018 0.000 2.412 254 D HA 0.160 4.798 4.640 -0.005 0.000 0.224 254 D C 0.130 176.441 176.300 0.018 0.000 1.093 254 D CA -0.499 53.507 54.000 0.010 0.000 0.850 254 D CB 1.211 42.025 40.800 0.024 0.000 1.046 254 D HN 0.281 nan 8.370 nan 0.000 0.507 255 D N 2.942 123.338 120.400 -0.006 0.000 2.363 255 D HA -0.077 4.560 4.640 -0.005 0.000 0.226 255 D C 1.134 177.441 176.300 0.011 0.000 1.020 255 D CA 0.304 54.306 54.000 0.003 0.000 0.892 255 D CB 0.084 40.867 40.800 -0.028 0.000 0.900 255 D HN 0.333 nan 8.370 nan 0.000 0.531 256 R N -0.739 119.761 120.500 0.000 0.000 2.127 256 R HA 0.054 4.391 4.340 -0.005 0.000 0.217 256 R C 0.855 177.305 176.300 0.250 0.000 1.074 256 R CA 0.078 56.208 56.100 0.051 0.000 0.991 256 R CB -0.233 29.915 30.300 -0.253 0.000 0.895 256 R HN 0.087 nan 8.270 nan 0.000 0.450 257 Q N 1.259 121.172 119.800 0.188 0.000 2.315 257 Q HA 0.078 4.416 4.340 -0.005 0.000 0.289 257 Q C 0.090 176.200 176.000 0.183 0.000 1.044 257 Q CA 0.384 56.304 55.803 0.196 0.000 0.920 257 Q CB 0.789 29.603 28.738 0.127 0.000 1.214 257 Q HN 0.275 nan 8.270 nan 0.000 0.392 258 G N 2.004 110.909 108.800 0.175 0.000 2.699 258 G HA2 0.137 4.095 3.960 -0.005 0.000 0.246 258 G HA3 0.137 4.095 3.960 -0.005 0.000 0.246 258 G C -0.651 174.312 174.900 0.104 0.000 1.219 258 G CA -0.346 44.833 45.100 0.131 0.000 0.866 258 G HN 0.677 nan 8.290 nan 0.000 0.572 259 V N 0.858 120.825 119.914 0.088 0.000 2.720 259 V HA 0.338 4.455 4.120 -0.005 0.000 0.307 259 V C 1.245 177.349 176.094 0.017 0.000 1.071 259 V CA 0.279 62.604 62.300 0.041 0.000 1.199 259 V CB 0.013 31.844 31.823 0.014 0.000 0.900 259 V HN 1.152 nan 8.190 nan 0.000 0.494 260 A N 6.643 129.459 122.820 -0.008 0.000 2.498 260 A HA 0.358 4.675 4.320 -0.005 0.000 0.239 260 A C 0.716 178.282 177.584 -0.030 0.000 1.068 260 A CA 0.046 52.074 52.037 -0.016 0.000 0.766 260 A CB 0.148 19.131 19.000 -0.028 0.000 1.003 260 A HN 0.982 nan 8.150 nan 0.000 0.497 261 L N 2.441 123.646 121.223 -0.031 0.000 2.701 261 L HA 0.162 4.499 4.340 -0.005 0.000 0.238 261 L C 2.414 179.241 176.870 -0.072 0.000 1.106 261 L CA 0.598 55.409 54.840 -0.047 0.000 0.898 261 L CB -0.359 41.683 42.059 -0.029 0.000 1.188 261 L HN 0.906 nan 8.230 nan 0.000 0.508 262 G N 0.875 109.639 108.800 -0.061 0.000 2.514 262 G HA2 -0.299 3.658 3.960 -0.005 0.000 0.217 262 G HA3 -0.299 3.658 3.960 -0.005 0.000 0.217 262 G C 1.035 175.876 174.900 -0.098 0.000 1.198 262 G CA 1.287 46.346 45.100 -0.067 0.000 0.780 262 G HN 0.245 nan 8.290 nan 0.000 0.565 263 D N -0.077 120.260 120.400 -0.104 0.000 2.117 263 D HA -0.082 4.555 4.640 -0.005 0.000 0.197 263 D C 2.390 178.558 176.300 -0.220 0.000 0.987 263 D CA 0.560 54.481 54.000 -0.132 0.000 0.829 263 D CB -0.422 40.313 40.800 -0.108 0.000 0.961 263 D HN 0.212 nan 8.370 nan 0.000 0.460 264 L N 0.702 121.784 121.223 -0.236 0.000 2.012 264 L HA -0.144 4.193 4.340 -0.005 0.000 0.210 264 L C 2.131 178.752 176.870 -0.414 0.000 1.073 264 L CA 1.520 56.135 54.840 -0.376 0.000 0.748 264 L CB -0.705 41.209 42.059 -0.242 0.000 0.891 264 L HN 0.044 nan 8.230 nan 0.000 0.431 265 L N -0.881 120.197 121.223 -0.241 0.000 2.046 265 L HA -0.260 4.077 4.340 -0.005 0.000 0.208 265 L C 2.695 179.453 176.870 -0.187 0.000 1.077 265 L CA 1.811 56.542 54.840 -0.182 0.000 0.747 265 L CB -0.696 41.302 42.059 -0.102 0.000 0.896 265 L HN 0.513 nan 8.230 nan 0.000 0.432 266 Q N 0.199 119.894 119.800 -0.176 0.000 2.030 266 Q HA -0.265 4.072 4.340 -0.005 0.000 0.204 266 Q C 2.294 178.182 176.000 -0.187 0.000 0.986 266 Q CA 2.089 57.805 55.803 -0.145 0.000 0.843 266 Q CB -0.119 28.552 28.738 -0.113 0.000 0.904 266 Q HN 0.509 nan 8.270 nan 0.000 0.420 267 A N 0.777 123.408 122.820 -0.314 0.000 1.908 267 A HA -0.202 4.116 4.320 -0.005 0.000 0.218 267 A C 2.014 179.381 177.584 -0.361 0.000 1.181 267 A CA 1.627 53.428 52.037 -0.394 0.000 0.627 267 A CB -0.767 17.774 19.000 -0.763 0.000 0.818 267 A HN 0.510 nan 8.150 nan 0.000 0.445 268 I N -0.985 119.286 120.570 -0.498 0.000 2.179 268 I HA -0.256 3.911 4.170 -0.005 0.000 0.242 268 I C 2.258 178.345 176.117 -0.051 0.000 1.088 268 I CA 1.046 62.204 61.300 -0.235 0.000 1.357 268 I CB -0.345 37.544 38.000 -0.185 0.000 1.051 268 I HN 0.222 nan 8.210 nan 0.000 0.409 269 L N 0.625 121.804 121.223 -0.073 0.000 2.131 269 L HA -0.177 4.160 4.340 -0.005 0.000 0.210 269 L C 2.603 179.472 176.870 -0.002 0.000 1.092 269 L CA 2.026 56.849 54.840 -0.027 0.000 0.759 269 L CB -0.990 41.046 42.059 -0.039 0.000 0.903 269 L HN 0.217 nan 8.230 nan 0.000 0.435 270 A N -1.086 121.729 122.820 -0.008 0.000 1.897 270 A HA -0.159 4.158 4.320 -0.005 0.000 0.215 270 A C 2.238 179.861 177.584 0.064 0.000 1.181 270 A CA 1.442 53.492 52.037 0.021 0.000 0.620 270 A CB -0.769 18.239 19.000 0.013 0.000 0.821 270 A HN 0.315 nan 8.150 nan 0.000 0.443 271 L N 0.559 121.847 121.223 0.108 0.000 2.042 271 L HA -0.198 4.139 4.340 -0.005 0.000 0.210 271 L C 1.838 178.783 176.870 0.125 0.000 1.076 271 L CA 2.219 57.154 54.840 0.157 0.000 0.749 271 L CB -0.710 41.507 42.059 0.264 0.000 0.893 271 L HN 0.333 nan 8.230 nan 0.000 0.432 272 N N -0.227 118.532 118.700 0.098 0.000 2.149 272 N HA -0.126 4.611 4.740 -0.005 0.000 0.188 272 N C 0.480 176.021 175.510 0.052 0.000 1.019 272 N CA 1.140 54.233 53.050 0.071 0.000 0.857 272 N CB -0.116 38.398 38.487 0.045 0.000 0.997 272 N HN 0.461 nan 8.380 nan 0.000 0.426 273 E N 0.000 120.227 120.200 0.044 0.000 2.725 273 E HA 0.000 4.347 4.350 -0.005 0.000 0.291 273 E CA 0.000 56.420 56.400 0.033 0.000 0.976 273 E CB 0.000 29.719 29.700 0.032 0.000 0.812 273 E HN 0.000 nan 8.360 nan 0.000 0.440