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 2f1o_1_C DATA FIRST_RESID 1 DATA SEQUENCE VGRRALIVLA HSERTSFNYA MKEAAAAALK KKGWEVVESD LYAMNFNPII DATA SEQUENCE SRKDITGKLK DPANFQYPAE SVLAYKEGHL SPDIVAEQKK LEAADLVIFQ DATA SEQUENCE FPLQWFGVPA ILKGWFERVF IGEFAYTYAA MYDKGPFRSK KAVLSITTGG DATA SEQUENCE SGSMYSLQGI HGDMNVILWP IQSGILHFCG FQVLEPQLTY SIGHTPADAR DATA SEQUENCE IQILEGWKKR LENIWDETPL YFAPSSLFDL NFQAGFLMKK EVQDEEKNKK DATA SEQUENCE FGLSVGHHLG KSIPTDNQIK ARK 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 1 V HA 0.000 nan 4.120 nan 0.000 0.244 1 V C 0.000 175.422 176.094 -1.120 0.000 1.182 1 V CA 0.000 62.072 62.300 -0.379 0.000 1.235 1 V CB 0.000 31.627 31.823 -0.326 0.000 1.184 2 G N -0.038 107.677 108.800 -1.808 0.000 2.448 2 G HA2 0.692 4.634 3.960 -0.031 0.000 0.324 2 G HA3 0.692 4.634 3.960 -0.031 0.000 0.324 2 G C -0.205 173.808 174.900 -1.479 0.000 1.203 2 G CA -0.360 43.725 45.100 -1.691 0.000 0.954 2 G HN 0.530 nan 8.290 nan 0.000 0.480 3 R N 0.134 120.158 120.500 -0.793 0.000 2.197 3 R HA 0.202 4.524 4.340 -0.031 0.000 0.188 3 R C 0.695 176.934 176.300 -0.101 0.000 1.015 3 R CA 0.276 56.068 56.100 -0.513 0.000 1.132 3 R CB 0.154 30.277 30.300 -0.295 0.000 1.134 3 R HN 0.480 nan 8.270 nan 0.000 0.560 4 R N 0.847 121.376 120.500 0.048 0.000 2.428 4 R HA 0.682 5.003 4.340 -0.031 0.000 0.294 4 R C -0.697 175.786 176.300 0.305 0.000 1.000 4 R CA -0.387 55.819 56.100 0.176 0.000 0.960 4 R CB 1.864 32.214 30.300 0.082 0.000 1.076 4 R HN 0.060 nan 8.270 nan 0.000 0.475 5 A N 2.916 125.854 122.820 0.197 0.000 2.398 5 A HA 0.468 4.769 4.320 -0.031 0.000 0.301 5 A C -1.509 176.058 177.584 -0.028 0.000 1.041 5 A CA -0.701 51.357 52.037 0.035 0.000 0.711 5 A CB 1.493 20.357 19.000 -0.227 0.000 1.240 5 A HN 0.545 nan 8.150 nan 0.000 0.420 6 L N 3.502 124.699 121.223 -0.043 0.000 2.313 6 L HA 0.728 5.050 4.340 -0.031 0.000 0.283 6 L C -1.065 175.691 176.870 -0.190 0.000 1.013 6 L CA -0.269 54.521 54.840 -0.084 0.000 0.816 6 L CB 0.850 42.891 42.059 -0.031 0.000 1.236 6 L HN 0.562 nan 8.230 nan 0.000 0.419 7 I N 6.173 126.617 120.570 -0.210 0.000 2.355 7 I HA 0.346 4.497 4.170 -0.031 0.000 0.288 7 I C -0.724 175.197 176.117 -0.326 0.000 0.999 7 I CA -0.886 60.260 61.300 -0.256 0.000 1.163 7 I CB 1.623 39.505 38.000 -0.197 0.000 1.316 7 I HN 0.252 nan 8.210 nan 0.000 0.454 8 V N 7.202 126.819 119.914 -0.495 0.000 2.333 8 V HA 0.292 4.394 4.120 -0.031 0.000 0.274 8 V C -0.115 175.773 176.094 -0.342 0.000 1.028 8 V CA -0.535 61.417 62.300 -0.580 0.000 0.851 8 V CB 1.477 32.644 31.823 -1.094 0.000 1.000 8 V HN 0.447 nan 8.190 nan 0.000 0.456 9 L N 5.006 126.098 121.223 -0.219 0.000 2.309 9 L HA 0.851 5.173 4.340 -0.031 0.000 0.282 9 L C 0.365 177.238 176.870 0.004 0.000 1.036 9 L CA -0.062 54.737 54.840 -0.067 0.000 0.806 9 L CB 1.553 43.587 42.059 -0.042 0.000 1.220 9 L HN 0.660 nan 8.230 nan 0.000 0.429 10 A N 4.700 127.588 122.820 0.113 0.000 2.802 10 A HA 0.582 4.883 4.320 -0.031 0.000 0.344 10 A C -0.983 176.710 177.584 0.181 0.000 1.215 10 A CA -0.275 51.866 52.037 0.173 0.000 0.821 10 A CB -0.456 18.623 19.000 0.133 0.000 1.099 10 A HN 0.765 nan 8.150 nan 0.000 0.479 11 H N 0.925 119.977 119.070 -0.031 0.000 3.155 11 H HA 0.173 4.712 4.556 -0.029 0.000 0.328 11 H C 0.802 175.844 175.328 -0.476 0.000 1.059 11 H CA 0.238 56.115 56.048 -0.286 0.000 1.378 11 H CB 2.123 31.834 29.762 -0.085 0.000 1.998 11 H HN 0.532 nan 8.280 nan 0.000 0.480 12 S N 2.771 117.970 115.700 -0.836 0.000 2.387 12 S HA -0.019 4.433 4.470 -0.031 0.000 0.226 12 S C 0.329 174.901 174.600 -0.047 0.000 1.026 12 S CA 0.422 58.329 58.200 -0.488 0.000 0.972 12 S CB 0.209 63.090 63.200 -0.532 0.000 0.814 12 S HN 0.481 nan 8.310 nan 0.000 0.477 13 E N 1.423 121.700 120.200 0.129 0.000 2.283 13 E HA 0.332 4.664 4.350 -0.031 0.000 0.278 13 E C 0.558 177.083 176.600 -0.126 0.000 1.027 13 E CA -0.492 55.917 56.400 0.015 0.000 0.843 13 E CB 0.685 30.422 29.700 0.062 0.000 1.062 13 E HN 0.259 nan 8.360 nan 0.000 0.401 14 R N 0.826 121.154 120.500 -0.285 0.000 2.240 14 R HA -0.021 4.301 4.340 -0.031 0.000 0.203 14 R C 1.734 177.832 176.300 -0.337 0.000 1.011 14 R CA 0.810 56.511 56.100 -0.665 0.000 1.007 14 R CB -0.763 29.076 30.300 -0.768 0.000 0.911 14 R HN 0.612 nan 8.270 nan 0.000 0.468 15 T N -1.291 113.161 114.554 -0.169 0.000 3.088 15 T HA 0.003 4.335 4.350 -0.031 0.000 0.259 15 T C 1.014 175.685 174.700 -0.048 0.000 1.122 15 T CA 0.162 62.217 62.100 -0.076 0.000 1.095 15 T CB -0.143 68.693 68.868 -0.052 0.000 0.930 15 T HN 0.167 nan 8.240 nan 0.000 0.508 16 S N 0.505 116.136 115.700 -0.116 0.000 2.572 16 S HA 0.243 4.694 4.470 -0.031 0.000 0.279 16 S C 0.632 175.180 174.600 -0.086 0.000 1.341 16 S CA -0.814 57.269 58.200 -0.194 0.000 1.043 16 S CB 0.184 62.931 63.200 -0.755 0.000 0.887 16 S HN 0.250 nan 8.310 nan 0.000 0.516 17 F N 2.402 122.253 119.950 -0.166 0.000 2.365 17 F HA -0.048 4.460 4.527 -0.032 0.000 0.300 17 F C 2.000 177.718 175.800 -0.137 0.000 1.090 17 F CA 1.375 59.307 58.000 -0.114 0.000 1.408 17 F CB -0.389 38.552 39.000 -0.098 0.000 1.060 17 F HN 0.669 nan 8.300 nan 0.000 0.534 18 N N -0.645 117.952 118.700 -0.172 0.000 2.106 18 N HA -0.249 4.472 4.740 -0.031 0.000 0.188 18 N C 1.847 177.217 175.510 -0.234 0.000 1.029 18 N CA 1.511 54.435 53.050 -0.210 0.000 0.848 18 N CB -0.688 37.717 38.487 -0.135 0.000 1.007 18 N HN 0.390 nan 8.380 nan 0.000 0.423 19 Y N 2.034 122.156 120.300 -0.297 0.000 2.165 19 Y HA -0.188 4.343 4.550 -0.032 0.000 0.286 19 Y C 2.403 178.179 175.900 -0.207 0.000 1.155 19 Y CA 1.601 59.578 58.100 -0.205 0.000 1.164 19 Y CB -0.453 37.899 38.460 -0.180 0.000 0.978 19 Y HN 0.058 nan 8.280 nan 0.000 0.513 20 A N 0.269 122.968 122.820 -0.202 0.000 1.908 20 A HA -0.249 4.052 4.320 -0.031 0.000 0.218 20 A C 2.247 179.607 177.584 -0.374 0.000 1.181 20 A CA 2.126 53.996 52.037 -0.278 0.000 0.627 20 A CB -0.736 18.062 19.000 -0.335 0.000 0.818 20 A HN 0.505 nan 8.150 nan 0.000 0.445 21 M N -0.478 118.832 119.600 -0.483 0.000 2.108 21 M HA -0.142 4.319 4.480 -0.031 0.000 0.261 21 M C 2.189 178.443 176.300 -0.076 0.000 1.066 21 M CA 1.765 56.896 55.300 -0.281 0.000 1.107 21 M CB -0.936 31.441 32.600 -0.372 0.000 1.356 21 M HN 0.484 nan 8.290 nan 0.000 0.406 22 K N 0.606 120.874 120.400 -0.219 0.000 2.026 22 K HA -0.175 4.126 4.320 -0.031 0.000 0.208 22 K C 1.703 178.141 176.600 -0.270 0.000 1.048 22 K CA 1.344 57.492 56.287 -0.232 0.000 0.929 22 K CB -0.040 32.244 32.500 -0.361 0.000 0.713 22 K HN 0.196 nan 8.250 nan 0.000 0.439 23 E N 0.624 120.612 120.200 -0.353 0.000 2.051 23 E HA -0.127 4.205 4.350 -0.031 0.000 0.192 23 E C 1.976 178.464 176.600 -0.187 0.000 0.991 23 E CA 1.240 57.480 56.400 -0.265 0.000 0.799 23 E CB -0.459 29.099 29.700 -0.237 0.000 0.748 23 E HN 0.401 nan 8.360 nan 0.000 0.449 24 A N 1.235 123.958 122.820 -0.162 0.000 1.948 24 A HA -0.174 4.128 4.320 -0.031 0.000 0.220 24 A C 2.352 179.804 177.584 -0.221 0.000 1.177 24 A CA 2.356 54.315 52.037 -0.131 0.000 0.636 24 A CB -0.512 18.459 19.000 -0.048 0.000 0.815 24 A HN 0.273 nan 8.150 nan 0.000 0.449 25 A N -0.692 121.965 122.820 -0.272 0.000 1.930 25 A HA 0.355 4.656 4.320 -0.031 0.000 0.215 25 A C 2.446 179.825 177.584 -0.341 0.000 1.176 25 A CA 1.571 53.335 52.037 -0.455 0.000 0.632 25 A CB -0.798 17.939 19.000 -0.437 0.000 0.819 25 A HN 0.944 nan 8.150 nan 0.000 0.445 26 A N 0.172 122.846 122.820 -0.243 0.000 1.873 26 A HA 0.228 4.529 4.320 -0.031 0.000 0.215 26 A C 2.507 180.000 177.584 -0.153 0.000 1.186 26 A CA 1.918 53.841 52.037 -0.190 0.000 0.616 26 A CB -1.141 17.766 19.000 -0.155 0.000 0.823 26 A HN 0.981 nan 8.150 nan 0.000 0.442 27 A N 0.187 122.923 122.820 -0.140 0.000 1.859 27 A HA 0.004 4.306 4.320 -0.031 0.000 0.218 27 A C 2.570 180.091 177.584 -0.104 0.000 1.209 27 A CA 2.882 54.857 52.037 -0.103 0.000 0.639 27 A CB -1.359 17.585 19.000 -0.093 0.000 0.835 27 A HN 1.227 nan 8.150 nan 0.000 0.450 28 A N -1.471 121.260 122.820 -0.147 0.000 1.940 28 A HA -0.040 4.261 4.320 -0.031 0.000 0.219 28 A C 2.087 179.589 177.584 -0.136 0.000 1.176 28 A CA 1.881 53.830 52.037 -0.148 0.000 0.631 28 A CB -0.503 18.365 19.000 -0.220 0.000 0.814 28 A HN 0.456 nan 8.150 nan 0.000 0.446 29 L N -0.336 120.766 121.223 -0.202 0.000 2.109 29 L HA -0.040 4.282 4.340 -0.031 0.000 0.207 29 L C 2.289 179.183 176.870 0.039 0.000 1.086 29 L CA 1.657 56.382 54.840 -0.191 0.000 0.760 29 L CB -0.649 41.145 42.059 -0.442 0.000 0.910 29 L HN 0.330 nan 8.230 nan 0.000 0.437 30 K N -0.407 119.988 120.400 -0.009 0.000 2.002 30 K HA -0.245 4.057 4.320 -0.031 0.000 0.209 30 K C 2.070 178.695 176.600 0.043 0.000 1.048 30 K CA 1.420 57.727 56.287 0.032 0.000 0.930 30 K CB -0.221 32.274 32.500 -0.008 0.000 0.714 30 K HN 0.166 nan 8.250 nan 0.000 0.438 31 K N 1.150 121.557 120.400 0.013 0.000 2.228 31 K HA -0.169 4.132 4.320 -0.031 0.000 0.205 31 K C 1.477 178.097 176.600 0.034 0.000 1.045 31 K CA 1.352 57.646 56.287 0.012 0.000 0.931 31 K CB 0.174 32.671 32.500 -0.005 0.000 0.727 31 K HN -0.081 nan 8.250 nan 0.000 0.458 32 K N -0.929 119.522 120.400 0.085 0.000 2.417 32 K HA 0.052 4.354 4.320 -0.031 0.000 0.196 32 K C 0.787 177.420 176.600 0.055 0.000 1.023 32 K CA 0.807 57.157 56.287 0.104 0.000 1.122 32 K CB 0.971 33.598 32.500 0.211 0.000 0.850 32 K HN 0.468 nan 8.250 nan 0.000 0.521 33 G N 0.761 109.593 108.800 0.053 0.000 2.176 33 G HA2 -0.208 3.733 3.960 -0.031 0.000 0.232 33 G HA3 -0.208 3.733 3.960 -0.031 0.000 0.232 33 G C -0.296 174.588 174.900 -0.027 0.000 0.986 33 G CA -0.260 44.824 45.100 -0.027 0.000 0.643 33 G HN 0.188 nan 8.290 nan 0.000 0.522 34 W N 1.440 122.683 121.300 -0.095 0.000 2.184 34 W HA 0.570 5.213 4.660 -0.030 0.000 0.338 34 W C 0.758 177.224 176.519 -0.087 0.000 1.257 34 W CA -0.304 56.977 57.345 -0.106 0.000 1.243 34 W CB 0.514 29.905 29.460 -0.115 0.000 1.122 34 W HN 0.147 nan 8.180 nan 0.000 0.585 35 E N 1.631 121.942 120.200 0.185 0.000 2.081 35 E HA 0.313 4.645 4.350 -0.031 0.000 0.276 35 E C -0.879 175.776 176.600 0.092 0.000 0.950 35 E CA -0.629 55.824 56.400 0.088 0.000 0.776 35 E CB 1.132 30.859 29.700 0.044 0.000 1.094 35 E HN 0.063 nan 8.360 nan 0.000 0.402 36 V N 3.467 123.406 119.914 0.040 0.000 2.539 36 V HA 0.314 4.415 4.120 -0.031 0.000 0.292 36 V C 0.104 176.188 176.094 -0.017 0.000 1.045 36 V CA -0.677 61.616 62.300 -0.012 0.000 0.945 36 V CB 1.676 33.460 31.823 -0.065 0.000 0.993 36 V HN 0.413 nan 8.190 nan 0.000 0.464 37 V N 3.812 123.709 119.914 -0.028 0.000 2.709 37 V HA 0.472 4.573 4.120 -0.031 0.000 0.308 37 V C -0.297 175.766 176.094 -0.052 0.000 1.062 37 V CA -0.731 61.556 62.300 -0.021 0.000 0.901 37 V CB 2.136 33.962 31.823 0.006 0.000 1.003 37 V HN 0.958 nan 8.190 nan 0.000 0.425 38 E N 1.495 121.666 120.200 -0.047 0.000 2.222 38 E HA 0.662 4.993 4.350 -0.031 0.000 0.267 38 E C -0.902 175.656 176.600 -0.070 0.000 0.963 38 E CA -0.656 55.699 56.400 -0.076 0.000 0.837 38 E CB 1.990 31.649 29.700 -0.067 0.000 1.183 38 E HN 0.500 nan 8.360 nan 0.000 0.403 39 S N 1.414 117.037 115.700 -0.127 0.000 2.293 39 S HA 0.055 4.507 4.470 -0.031 0.000 0.154 39 S C -1.189 173.314 174.600 -0.162 0.000 1.602 39 S CA -0.547 57.560 58.200 -0.154 0.000 1.260 39 S CB 0.256 63.281 63.200 -0.291 0.000 1.270 39 S HN 0.389 nan 8.310 nan 0.000 0.416 40 D N 3.553 123.925 120.400 -0.046 0.000 2.508 40 D HA 0.167 4.789 4.640 -0.031 0.000 0.224 40 D C 1.494 177.832 176.300 0.063 0.000 1.171 40 D CA -0.181 53.835 54.000 0.027 0.000 1.006 40 D CB 0.174 41.034 40.800 0.099 0.000 1.073 40 D HN 0.431 nan 8.370 nan 0.000 0.513 41 L N 2.303 123.528 121.223 0.004 0.000 1.991 41 L HA -0.311 4.011 4.340 -0.031 0.000 0.221 41 L C 1.861 178.832 176.870 0.168 0.000 1.079 41 L CA 1.586 56.457 54.840 0.052 0.000 0.778 41 L CB -0.666 41.383 42.059 -0.017 0.000 0.893 41 L HN 0.459 nan 8.230 nan 0.000 0.437 42 Y N -0.492 119.849 120.300 0.070 0.000 2.181 42 Y HA -0.226 4.304 4.550 -0.034 0.000 0.288 42 Y C 2.622 178.568 175.900 0.077 0.000 1.146 42 Y CA 1.208 59.355 58.100 0.079 0.000 1.164 42 Y CB -0.305 38.196 38.460 0.069 0.000 0.982 42 Y HN 0.171 nan 8.280 nan 0.000 0.515 43 A N -0.350 122.612 122.820 0.237 0.000 1.969 43 A HA -0.181 4.120 4.320 -0.031 0.000 0.218 43 A C 2.037 179.695 177.584 0.124 0.000 1.169 43 A CA 1.641 53.772 52.037 0.155 0.000 0.635 43 A CB -0.665 18.416 19.000 0.136 0.000 0.810 43 A HN 0.480 nan 8.150 nan 0.000 0.445 44 M N -0.936 118.744 119.600 0.134 0.000 2.562 44 M HA 0.032 4.493 4.480 -0.031 0.000 0.257 44 M C 0.742 177.123 176.300 0.134 0.000 1.099 44 M CA 0.800 56.181 55.300 0.136 0.000 1.099 44 M CB -0.283 32.420 32.600 0.172 0.000 1.427 44 M HN 0.658 nan 8.290 nan 0.000 0.489 45 N N 0.916 119.684 118.700 0.115 0.000 2.758 45 N HA -0.218 4.503 4.740 -0.031 0.000 0.248 45 N C -0.546 175.006 175.510 0.070 0.000 1.076 45 N CA -0.375 52.708 53.050 0.054 0.000 0.696 45 N CB -0.863 37.645 38.487 0.035 0.000 0.979 45 N HN 0.277 nan 8.380 nan 0.000 0.550 46 F N 2.229 122.171 119.950 -0.013 0.000 2.602 46 F HA 0.089 4.596 4.527 -0.033 0.000 0.367 46 F C 0.917 176.713 175.800 -0.007 0.000 1.126 46 F CA 0.377 58.391 58.000 0.023 0.000 1.321 46 F CB 0.323 39.371 39.000 0.081 0.000 1.094 46 F HN 0.210 nan 8.300 nan 0.000 0.594 47 N N 7.167 125.300 118.700 -0.946 0.000 2.420 47 N HA 0.257 4.979 4.740 -0.031 0.000 0.249 47 N C -2.027 173.052 175.510 -0.719 0.000 1.033 47 N CA -1.711 50.956 53.050 -0.638 0.000 0.944 47 N CB 1.072 39.277 38.487 -0.469 0.000 1.113 47 N HN 0.347 nan 8.380 nan 0.000 0.502 48 P HA 0.107 nan 4.420 nan 0.000 0.255 48 P C -0.311 176.972 177.300 -0.029 0.000 1.248 48 P CA 0.246 63.348 63.100 0.003 0.000 0.807 48 P CB 0.367 32.112 31.700 0.075 0.000 1.150 49 I N 2.681 123.193 120.570 -0.096 0.000 2.339 49 I HA 0.255 4.406 4.170 -0.031 0.000 0.290 49 I C 1.165 177.228 176.117 -0.090 0.000 0.994 49 I CA -1.669 59.583 61.300 -0.080 0.000 1.191 49 I CB 1.327 39.283 38.000 -0.072 0.000 1.343 49 I HN -0.117 nan 8.210 nan 0.000 0.458 50 I N 4.134 124.623 120.570 -0.136 0.000 2.575 50 I HA 0.601 4.753 4.170 -0.031 0.000 0.285 50 I C 0.365 176.423 176.117 -0.097 0.000 1.085 50 I CA 0.245 61.413 61.300 -0.219 0.000 1.403 50 I CB 1.346 38.880 38.000 -0.776 0.000 1.409 50 I HN 0.748 nan 8.210 nan 0.000 0.557 51 S N 4.154 119.926 115.700 0.120 0.000 2.643 51 S HA 0.335 4.787 4.470 -0.031 0.000 0.266 51 S C 0.160 174.866 174.600 0.178 0.000 1.130 51 S CA -1.100 57.181 58.200 0.135 0.000 0.817 51 S CB 1.288 64.491 63.200 0.006 0.000 1.107 51 S HN 0.917 nan 8.310 nan 0.000 0.471 52 R N 0.448 120.845 120.500 -0.171 0.000 2.386 52 R HA 0.201 4.522 4.340 -0.031 0.000 0.216 52 R C 0.406 176.626 176.300 -0.133 0.000 1.119 52 R CA 0.195 56.073 56.100 -0.370 0.000 1.158 52 R CB -0.671 29.074 30.300 -0.926 0.000 1.057 52 R HN 0.566 nan 8.270 nan 0.000 0.489 53 K N 0.293 120.676 120.400 -0.029 0.000 2.355 53 K HA 0.058 4.359 4.320 -0.031 0.000 0.198 53 K C 0.100 176.715 176.600 0.025 0.000 1.039 53 K CA 0.029 56.304 56.287 -0.020 0.000 1.075 53 K CB 0.615 33.096 32.500 -0.032 0.000 0.870 53 K HN 0.091 nan 8.250 nan 0.000 0.540 54 D N 0.719 121.173 120.400 0.090 0.000 2.323 54 D HA 0.024 4.645 4.640 -0.031 0.000 0.209 54 D C 0.071 176.420 176.300 0.080 0.000 0.973 54 D CA 0.648 54.715 54.000 0.111 0.000 0.874 54 D CB 0.253 41.193 40.800 0.233 0.000 0.930 54 D HN 0.067 nan 8.370 nan 0.000 0.521 55 I N 0.868 121.478 120.570 0.067 0.000 2.354 55 I HA 0.140 4.291 4.170 -0.031 0.000 0.292 55 I C 0.169 176.305 176.117 0.032 0.000 0.989 55 I CA -0.430 60.904 61.300 0.056 0.000 1.188 55 I CB 1.692 39.730 38.000 0.062 0.000 1.342 55 I HN -0.239 nan 8.210 nan 0.000 0.457 56 T N 2.623 117.208 114.554 0.050 0.000 2.749 56 T HA 0.856 5.187 4.350 -0.031 0.000 0.287 56 T C 0.244 174.925 174.700 -0.031 0.000 0.970 56 T CA -0.207 61.906 62.100 0.021 0.000 0.980 56 T CB 1.143 70.040 68.868 0.048 0.000 0.924 56 T HN 1.172 nan 8.240 nan 0.000 0.456 57 G N 2.575 111.333 108.800 -0.070 0.000 2.396 57 G HA2 -0.020 3.922 3.960 -0.031 0.000 0.254 57 G HA3 -0.020 3.922 3.960 -0.031 0.000 0.254 57 G C -1.222 173.613 174.900 -0.108 0.000 1.248 57 G CA -1.199 43.822 45.100 -0.132 0.000 1.033 57 G HN 0.833 nan 8.290 nan 0.000 0.502 58 K N 0.400 120.726 120.400 -0.123 0.000 2.276 58 K HA 0.486 4.787 4.320 -0.031 0.000 0.283 58 K C 0.724 177.293 176.600 -0.051 0.000 1.044 58 K CA -0.299 55.943 56.287 -0.076 0.000 0.944 58 K CB 0.939 33.398 32.500 -0.067 0.000 1.012 58 K HN 0.400 nan 8.250 nan 0.000 0.472 59 L N 2.464 123.680 121.223 -0.011 0.000 2.476 59 L HA 0.098 4.420 4.340 -0.031 0.000 0.255 59 L C 1.834 178.726 176.870 0.036 0.000 1.218 59 L CA -0.004 54.863 54.840 0.044 0.000 0.819 59 L CB 0.289 42.411 42.059 0.104 0.000 1.119 59 L HN 0.691 nan 8.230 nan 0.000 0.485 60 K N -0.029 120.402 120.400 0.052 0.000 2.137 60 K HA -0.069 4.232 4.320 -0.031 0.000 0.202 60 K C 0.317 176.940 176.600 0.039 0.000 1.052 60 K CA 0.977 57.283 56.287 0.031 0.000 0.961 60 K CB 0.326 32.839 32.500 0.022 0.000 0.741 60 K HN 0.561 nan 8.250 nan 0.000 0.452 61 D N 0.590 121.030 120.400 0.067 0.000 2.607 61 D HA 0.131 4.753 4.640 -0.031 0.000 0.318 61 D C -1.941 174.424 176.300 0.107 0.000 1.212 61 D CA -1.920 52.120 54.000 0.067 0.000 0.861 61 D CB 1.214 42.044 40.800 0.050 0.000 1.064 61 D HN 0.031 nan 8.370 nan 0.000 0.500 62 P HA -0.214 nan 4.420 nan 0.000 0.217 62 P C 1.229 178.578 177.300 0.083 0.000 1.148 62 P CA 0.976 64.124 63.100 0.080 0.000 0.834 62 P CB 0.452 32.169 31.700 0.028 0.000 0.783 63 A N 0.340 123.200 122.820 0.067 0.000 1.832 63 A HA -0.133 4.168 4.320 -0.031 0.000 0.214 63 A C 1.693 179.329 177.584 0.087 0.000 1.200 63 A CA 1.284 53.356 52.037 0.059 0.000 0.610 63 A CB -1.161 17.863 19.000 0.040 0.000 0.842 63 A HN 0.208 nan 8.150 nan 0.000 0.444 64 N N 0.062 118.815 118.700 0.089 0.000 2.678 64 N HA 0.188 4.910 4.740 -0.031 0.000 0.231 64 N C -1.523 174.066 175.510 0.132 0.000 1.038 64 N CA -0.492 52.613 53.050 0.091 0.000 0.932 64 N CB 0.081 38.596 38.487 0.046 0.000 1.176 64 N HN 0.165 nan 8.380 nan 0.000 0.511 65 F N 3.512 123.478 119.950 0.028 0.000 2.444 65 F HA 0.285 4.792 4.527 -0.032 0.000 0.360 65 F C -0.215 175.621 175.800 0.059 0.000 1.106 65 F CA -0.353 57.671 58.000 0.040 0.000 1.170 65 F CB 0.619 39.647 39.000 0.047 0.000 1.113 65 F HN 0.275 nan 8.300 nan 0.000 0.521 66 Q N 7.079 126.490 119.800 -0.649 0.000 2.394 66 Q HA 0.036 4.357 4.340 -0.031 0.000 0.259 66 Q C 0.407 175.949 176.000 -0.762 0.000 1.021 66 Q CA -0.454 55.026 55.803 -0.537 0.000 0.805 66 Q CB 1.147 29.748 28.738 -0.227 0.000 1.226 66 Q HN 0.925 nan 8.270 nan 0.000 0.476 67 Y N 5.751 125.528 120.300 -0.871 0.000 2.040 67 Y HA -0.265 4.269 4.550 -0.027 0.000 0.275 67 Y C -0.916 174.871 175.900 -0.189 0.000 1.171 67 Y CA 2.581 60.387 58.100 -0.490 0.000 1.123 67 Y CB -1.074 37.301 38.460 -0.141 0.000 0.963 67 Y HN 0.502 nan 8.280 nan 0.000 0.493 68 P HA -0.317 nan 4.420 nan 0.000 0.208 68 P C 1.577 178.801 177.300 -0.127 0.000 1.180 68 P CA 2.884 65.971 63.100 -0.023 0.000 0.935 68 P CB -0.461 31.279 31.700 0.067 0.000 0.785 69 A N -0.192 122.560 122.820 -0.112 0.000 1.869 69 A HA -0.292 4.010 4.320 -0.031 0.000 0.218 69 A C 2.205 179.722 177.584 -0.112 0.000 1.203 69 A CA 2.137 54.115 52.037 -0.098 0.000 0.638 69 A CB -1.520 17.434 19.000 -0.076 0.000 0.831 69 A HN 0.142 nan 8.150 nan 0.000 0.450 70 E N 0.358 120.468 120.200 -0.150 0.000 2.065 70 E HA -0.208 4.124 4.350 -0.031 0.000 0.201 70 E C 2.482 179.018 176.600 -0.106 0.000 1.016 70 E CA 1.910 58.263 56.400 -0.078 0.000 0.818 70 E CB -0.750 28.968 29.700 0.031 0.000 0.749 70 E HN 0.801 nan 8.360 nan 0.000 0.453 71 S N 0.264 115.804 115.700 -0.267 0.000 2.428 71 S HA -0.049 4.402 4.470 -0.031 0.000 0.230 71 S C 2.239 176.779 174.600 -0.100 0.000 1.014 71 S CA 0.878 58.930 58.200 -0.248 0.000 0.957 71 S CB -0.327 62.553 63.200 -0.533 0.000 0.784 71 S HN 0.028 nan 8.310 nan 0.000 0.499 72 V N 1.534 121.384 119.914 -0.106 0.000 2.379 72 V HA -0.030 4.072 4.120 -0.031 0.000 0.245 72 V C 2.390 178.490 176.094 0.011 0.000 1.044 72 V CA 1.506 63.767 62.300 -0.065 0.000 1.036 72 V CB -0.723 31.029 31.823 -0.119 0.000 0.664 72 V HN 0.468 nan 8.190 nan 0.000 0.453 73 L N 1.002 122.220 121.223 -0.009 0.000 2.017 73 L HA -0.114 4.208 4.340 -0.031 0.000 0.208 73 L C 2.487 179.386 176.870 0.049 0.000 1.073 73 L CA 2.452 57.304 54.840 0.019 0.000 0.745 73 L CB -0.833 41.235 42.059 0.016 0.000 0.894 73 L HN 0.223 nan 8.230 nan 0.000 0.432 74 A N -1.394 121.459 122.820 0.054 0.000 1.940 74 A HA -0.312 3.990 4.320 -0.031 0.000 0.219 74 A C 2.292 179.883 177.584 0.013 0.000 1.176 74 A CA 1.987 54.071 52.037 0.079 0.000 0.631 74 A CB -1.247 17.794 19.000 0.069 0.000 0.814 74 A HN 0.696 nan 8.150 nan 0.000 0.446 75 Y N 0.680 120.934 120.300 -0.076 0.000 2.200 75 Y HA -0.165 4.367 4.550 -0.030 0.000 0.290 75 Y C 2.225 178.062 175.900 -0.104 0.000 1.137 75 Y CA 2.180 60.219 58.100 -0.101 0.000 1.163 75 Y CB -0.216 38.190 38.460 -0.091 0.000 0.988 75 Y HN 0.272 nan 8.280 nan 0.000 0.518 76 K N 0.079 120.450 120.400 -0.047 0.000 2.026 76 K HA -0.193 4.108 4.320 -0.031 0.000 0.208 76 K C 1.666 178.145 176.600 -0.201 0.000 1.048 76 K CA 2.071 58.289 56.287 -0.116 0.000 0.929 76 K CB -0.216 32.282 32.500 -0.003 0.000 0.713 76 K HN 0.395 nan 8.250 nan 0.000 0.439 77 E N -0.497 119.604 120.200 -0.166 0.000 2.489 77 E HA 0.057 4.388 4.350 -0.031 0.000 0.193 77 E C 0.242 176.470 176.600 -0.619 0.000 1.057 77 E CA 0.151 56.407 56.400 -0.240 0.000 0.866 77 E CB 0.594 30.298 29.700 0.007 0.000 0.916 77 E HN 0.475 nan 8.360 nan 0.000 0.500 78 G N 1.939 110.410 108.800 -0.548 0.000 2.256 78 G HA2 -0.251 3.690 3.960 -0.031 0.000 0.272 78 G HA3 -0.251 3.690 3.960 -0.031 0.000 0.272 78 G C 0.032 174.557 174.900 -0.626 0.000 1.076 78 G CA -0.055 44.718 45.100 -0.545 0.000 0.882 78 G HN 0.421 nan 8.290 nan 0.000 0.497 79 H N -0.987 118.039 119.070 -0.073 0.000 2.512 79 H HA 0.316 4.853 4.556 -0.031 0.000 0.276 79 H C 1.395 176.706 175.328 -0.029 0.000 1.126 79 H CA -0.350 55.672 56.048 -0.044 0.000 1.060 79 H CB 0.302 30.044 29.762 -0.033 0.000 1.646 79 H HN 0.400 nan 8.280 nan 0.000 0.571 80 L N 1.031 122.261 121.223 0.011 0.000 2.436 80 L HA 0.100 4.421 4.340 -0.031 0.000 0.265 80 L C 1.157 178.043 176.870 0.027 0.000 1.168 80 L CA -0.219 54.638 54.840 0.029 0.000 0.815 80 L CB 0.862 42.931 42.059 0.017 0.000 1.109 80 L HN 0.106 nan 8.230 nan 0.000 0.462 81 S N 1.921 117.644 115.700 0.039 0.000 2.568 81 S HA 0.116 4.568 4.470 -0.031 0.000 0.282 81 S C -1.572 173.045 174.600 0.028 0.000 1.338 81 S CA -1.009 57.210 58.200 0.032 0.000 1.045 81 S CB 0.935 64.153 63.200 0.031 0.000 0.873 81 S HN 0.378 nan 8.310 nan 0.000 0.516 82 P HA -0.164 nan 4.420 nan 0.000 0.216 82 P C 1.062 178.393 177.300 0.052 0.000 1.153 82 P CA 1.470 64.587 63.100 0.027 0.000 0.858 82 P CB -0.057 31.657 31.700 0.024 0.000 0.789 83 D N -0.562 119.879 120.400 0.069 0.000 2.178 83 D HA -0.130 4.491 4.640 -0.031 0.000 0.202 83 D C 1.892 178.304 176.300 0.187 0.000 0.974 83 D CA 1.124 55.203 54.000 0.132 0.000 0.841 83 D CB -1.076 39.795 40.800 0.117 0.000 0.953 83 D HN 0.218 nan 8.370 nan 0.000 0.478 84 I N 0.270 120.919 120.570 0.131 0.000 2.406 84 I HA -0.166 3.986 4.170 -0.031 0.000 0.249 84 I C 2.584 178.727 176.117 0.043 0.000 1.122 84 I CA 0.301 61.672 61.300 0.120 0.000 1.431 84 I CB 0.093 38.150 38.000 0.095 0.000 1.087 84 I HN -0.109 nan 8.210 nan 0.000 0.424 85 V N 1.080 121.006 119.914 0.020 0.000 2.343 85 V HA -0.303 3.799 4.120 -0.031 0.000 0.247 85 V C 2.711 178.803 176.094 -0.003 0.000 1.051 85 V CA 2.004 64.287 62.300 -0.029 0.000 1.036 85 V CB -0.817 30.986 31.823 -0.033 0.000 0.654 85 V HN 0.484 nan 8.190 nan 0.000 0.451 86 A N -0.364 122.484 122.820 0.047 0.000 1.883 86 A HA -0.225 4.076 4.320 -0.031 0.000 0.217 86 A C 2.178 179.821 177.584 0.098 0.000 1.186 86 A CA 1.816 53.897 52.037 0.072 0.000 0.624 86 A CB -0.455 18.603 19.000 0.097 0.000 0.822 86 A HN 0.537 nan 8.150 nan 0.000 0.444 87 E N 0.140 120.417 120.200 0.128 0.000 2.110 87 E HA -0.200 4.132 4.350 -0.031 0.000 0.193 87 E C 2.102 178.806 176.600 0.174 0.000 0.988 87 E CA 1.318 57.826 56.400 0.180 0.000 0.804 87 E CB -0.505 29.281 29.700 0.143 0.000 0.745 87 E HN 0.793 nan 8.360 nan 0.000 0.458 88 Q N 0.377 120.208 119.800 0.053 0.000 2.364 88 Q HA -0.085 4.236 4.340 -0.031 0.000 0.207 88 Q C 2.100 178.165 176.000 0.110 0.000 0.970 88 Q CA 0.738 56.527 55.803 -0.023 0.000 0.888 88 Q CB -0.007 28.308 28.738 -0.705 0.000 0.951 88 Q HN 0.141 nan 8.270 nan 0.000 0.469 89 K N 1.473 121.923 120.400 0.084 0.000 2.044 89 K HA -0.096 4.205 4.320 -0.031 0.000 0.204 89 K C 1.742 178.419 176.600 0.129 0.000 1.049 89 K CA 0.848 57.192 56.287 0.095 0.000 0.945 89 K CB 0.221 32.756 32.500 0.058 0.000 0.724 89 K HN 0.012 nan 8.250 nan 0.000 0.440 90 K N 0.846 121.328 120.400 0.137 0.000 2.032 90 K HA -0.149 4.153 4.320 -0.031 0.000 0.209 90 K C 2.256 178.946 176.600 0.150 0.000 1.048 90 K CA 1.433 57.798 56.287 0.131 0.000 0.927 90 K CB -0.228 32.355 32.500 0.138 0.000 0.712 90 K HN 0.112 nan 8.250 nan 0.000 0.441 91 L N 1.239 122.592 121.223 0.216 0.000 1.989 91 L HA -0.219 4.103 4.340 -0.031 0.000 0.211 91 L C 2.801 179.724 176.870 0.089 0.000 1.071 91 L CA 1.224 56.169 54.840 0.174 0.000 0.749 91 L CB -0.406 41.827 42.059 0.289 0.000 0.890 91 L HN 0.287 nan 8.230 nan 0.000 0.431 92 E N 0.436 120.770 120.200 0.224 0.000 2.147 92 E HA -0.278 4.053 4.350 -0.031 0.000 0.199 92 E C 1.922 178.592 176.600 0.116 0.000 1.005 92 E CA 1.854 58.384 56.400 0.216 0.000 0.810 92 E CB 0.040 29.906 29.700 0.276 0.000 0.736 92 E HN 0.492 nan 8.360 nan 0.000 0.460 93 A N 0.331 123.213 122.820 0.103 0.000 2.081 93 A HA 0.386 4.688 4.320 -0.031 0.000 0.214 93 A C 1.338 178.967 177.584 0.074 0.000 1.158 93 A CA 0.635 52.718 52.037 0.077 0.000 0.724 93 A CB -0.148 18.893 19.000 0.068 0.000 0.826 93 A HN 0.261 nan 8.150 nan 0.000 0.463 94 A N 0.199 123.069 122.820 0.084 0.000 2.425 94 A HA 0.420 4.722 4.320 -0.031 0.000 0.249 94 A C 0.360 178.032 177.584 0.146 0.000 1.084 94 A CA -0.002 52.102 52.037 0.111 0.000 0.781 94 A CB 0.262 19.331 19.000 0.115 0.000 1.019 94 A HN 0.322 nan 8.150 nan 0.000 0.490 95 D N 0.453 120.978 120.400 0.209 0.000 2.323 95 D HA 0.094 4.715 4.640 -0.031 0.000 0.218 95 D C -0.002 176.617 176.300 0.533 0.000 0.973 95 D CA 0.793 54.969 54.000 0.294 0.000 0.890 95 D CB 0.260 41.100 40.800 0.067 0.000 1.011 95 D HN 0.405 nan 8.370 nan 0.000 0.499 96 L N 1.284 122.770 121.223 0.438 0.000 2.356 96 L HA 0.388 4.710 4.340 -0.031 0.000 0.277 96 L C -1.370 175.609 176.870 0.182 0.000 0.996 96 L CA -0.560 54.509 54.840 0.382 0.000 0.822 96 L CB 2.210 44.378 42.059 0.182 0.000 1.256 96 L HN -0.351 nan 8.230 nan 0.000 0.413 97 V N 6.644 126.681 119.914 0.204 0.000 2.378 97 V HA 0.458 4.560 4.120 -0.031 0.000 0.288 97 V C 0.060 176.135 176.094 -0.031 0.000 1.016 97 V CA -0.387 61.937 62.300 0.041 0.000 0.840 97 V CB 1.347 33.262 31.823 0.152 0.000 0.994 97 V HN 0.605 nan 8.190 nan 0.000 0.431 98 I N 5.019 125.491 120.570 -0.163 0.000 2.359 98 I HA 0.455 4.606 4.170 -0.031 0.000 0.294 98 I C -0.897 175.086 176.117 -0.222 0.000 0.987 98 I CA -0.217 61.055 61.300 -0.047 0.000 1.225 98 I CB 1.326 39.321 38.000 -0.009 0.000 1.366 98 I HN 0.412 nan 8.210 nan 0.000 0.466 99 F N 4.524 124.508 119.950 0.057 0.000 2.375 99 F HA 0.381 4.891 4.527 -0.029 0.000 0.361 99 F C 0.229 176.112 175.800 0.138 0.000 1.117 99 F CA -0.649 57.410 58.000 0.098 0.000 1.037 99 F CB 1.385 40.514 39.000 0.214 0.000 1.192 99 F HN 0.372 nan 8.300 nan 0.000 0.452 100 Q N 5.441 125.359 119.800 0.196 0.000 2.322 100 Q HA 0.708 5.030 4.340 -0.031 0.000 0.265 100 Q C -1.422 174.703 176.000 0.208 0.000 0.985 100 Q CA -0.530 55.307 55.803 0.056 0.000 0.849 100 Q CB 1.088 29.811 28.738 -0.024 0.000 1.274 100 Q HN 0.503 nan 8.270 nan 0.000 0.449 101 F N 1.427 121.372 119.950 -0.007 0.000 2.769 101 F HA 0.716 5.225 4.527 -0.031 0.000 0.313 101 F C -3.036 172.777 175.800 0.021 0.000 1.146 101 F CA -2.097 55.920 58.000 0.028 0.000 0.934 101 F CB 0.943 39.965 39.000 0.037 0.000 1.283 101 F HN 0.326 nan 8.300 nan 0.000 0.443 102 P HA 0.282 nan 4.420 nan 0.000 0.288 102 P C -0.936 176.484 177.300 0.201 0.000 1.267 102 P CA -0.222 62.947 63.100 0.116 0.000 0.815 102 P CB 2.180 33.972 31.700 0.154 0.000 0.989 103 L N 3.672 124.926 121.223 0.052 0.000 2.477 103 L HA 0.096 4.417 4.340 -0.031 0.000 0.272 103 L C 0.030 176.886 176.870 -0.025 0.000 1.157 103 L CA 0.979 55.866 54.840 0.079 0.000 0.889 103 L CB -0.402 41.621 42.059 -0.059 0.000 1.158 103 L HN 0.305 nan 8.230 nan 0.000 0.473 104 Q N 4.960 124.774 119.800 0.023 0.000 2.325 104 Q HA 0.194 4.516 4.340 -0.031 0.000 0.270 104 Q C -0.949 175.060 176.000 0.016 0.000 1.020 104 Q CA -0.628 55.137 55.803 -0.064 0.000 0.785 104 Q CB 1.035 29.810 28.738 0.062 0.000 1.259 104 Q HN 0.760 nan 8.270 nan 0.000 0.452 105 W N 2.828 124.027 121.300 -0.168 0.000 5.538 105 W HA -0.294 4.386 4.660 0.033 0.000 0.377 105 W C -0.609 175.971 176.519 0.101 0.000 1.406 105 W CA 0.307 57.601 57.345 -0.085 0.000 0.940 105 W CB -1.919 27.578 29.460 0.061 0.000 2.536 105 W HN 0.881 nan 8.180 nan 0.000 1.504 106 F N -1.626 118.416 119.950 0.154 0.000 3.074 106 F HA -0.176 4.324 4.527 -0.044 0.000 0.289 106 F C 1.128 177.017 175.800 0.150 0.000 0.863 106 F CA 1.028 59.112 58.000 0.141 0.000 1.121 106 F CB -1.592 37.503 39.000 0.158 0.000 1.169 106 F HN 0.302 nan 8.300 nan 0.000 0.570 107 G N -1.044 107.900 108.800 0.240 0.000 2.619 107 G HA2 0.615 4.557 3.960 -0.031 0.000 0.305 107 G HA3 0.615 4.557 3.960 -0.031 0.000 0.305 107 G C -0.705 174.264 174.900 0.116 0.000 1.330 107 G CA -0.216 44.995 45.100 0.186 0.000 0.789 107 G HN 0.717 nan 8.290 nan 0.000 0.487 108 V N -1.243 118.637 119.914 -0.057 0.000 2.811 108 V HA 0.567 4.669 4.120 -0.031 0.000 0.302 108 V C -2.305 173.710 176.094 -0.132 0.000 1.063 108 V CA -1.546 60.520 62.300 -0.391 0.000 1.088 108 V CB 0.743 32.288 31.823 -0.462 0.000 0.982 108 V HN 0.458 nan 8.190 nan 0.000 0.485 109 P HA 0.231 nan 4.420 nan 0.000 0.269 109 P C 0.852 178.173 177.300 0.035 0.000 1.209 109 P CA 0.604 63.725 63.100 0.036 0.000 0.776 109 P CB 0.888 32.640 31.700 0.087 0.000 0.876 110 A N 3.780 126.646 122.820 0.076 0.000 1.940 110 A HA -0.261 4.041 4.320 -0.031 0.000 0.221 110 A C 2.018 179.639 177.584 0.062 0.000 1.190 110 A CA 1.928 54.004 52.037 0.065 0.000 0.647 110 A CB -1.685 17.352 19.000 0.061 0.000 0.821 110 A HN 0.685 nan 8.150 nan 0.000 0.457 111 I N -1.022 119.587 120.570 0.065 0.000 2.454 111 I HA -0.173 3.979 4.170 -0.031 0.000 0.254 111 I C 2.234 178.408 176.117 0.094 0.000 1.156 111 I CA 1.054 62.401 61.300 0.078 0.000 1.433 111 I CB -0.020 37.987 38.000 0.012 0.000 1.082 111 I HN 0.452 nan 8.210 nan 0.000 0.432 112 L N 0.358 121.580 121.223 -0.002 0.000 2.162 112 L HA -0.180 4.142 4.340 -0.031 0.000 0.205 112 L C 2.430 179.256 176.870 -0.073 0.000 1.086 112 L CA 1.152 55.909 54.840 -0.139 0.000 0.778 112 L CB -0.296 41.596 42.059 -0.278 0.000 0.928 112 L HN 0.164 nan 8.230 nan 0.000 0.446 113 K N 0.368 120.800 120.400 0.053 0.000 2.026 113 K HA -0.123 4.178 4.320 -0.031 0.000 0.208 113 K C 1.852 178.565 176.600 0.189 0.000 1.048 113 K CA 1.743 58.140 56.287 0.183 0.000 0.929 113 K CB -0.785 31.782 32.500 0.112 0.000 0.713 113 K HN 0.304 nan 8.250 nan 0.000 0.439 114 G N -0.357 108.537 108.800 0.156 0.000 2.422 114 G HA2 -0.284 3.658 3.960 -0.031 0.000 0.218 114 G HA3 -0.284 3.658 3.960 -0.031 0.000 0.218 114 G C 1.413 176.488 174.900 0.293 0.000 1.146 114 G CA 0.823 46.032 45.100 0.181 0.000 0.769 114 G HN 0.544 nan 8.290 nan 0.000 0.547 115 W N 1.022 122.374 121.300 0.085 0.000 2.318 115 W HA -0.105 4.534 4.660 -0.035 0.000 0.313 115 W C 2.205 178.639 176.519 -0.142 0.000 1.221 115 W CA 1.671 58.975 57.345 -0.068 0.000 1.266 115 W CB -0.450 28.686 29.460 -0.540 0.000 1.150 115 W HN 0.150 nan 8.180 nan 0.000 0.496 116 F N 0.999 120.969 119.950 0.033 0.000 2.095 116 F HA -0.207 4.300 4.527 -0.034 0.000 0.298 116 F C 2.365 178.068 175.800 -0.162 0.000 1.104 116 F CA 2.230 60.004 58.000 -0.378 0.000 1.232 116 F CB -1.368 37.453 39.000 -0.300 0.000 0.987 116 F HN -0.005 nan 8.300 nan 0.000 0.475 117 E N -0.273 120.035 120.200 0.181 0.000 2.209 117 E HA -0.193 4.139 4.350 -0.031 0.000 0.196 117 E C 2.193 178.902 176.600 0.182 0.000 0.993 117 E CA 1.054 57.544 56.400 0.150 0.000 0.819 117 E CB -0.183 29.554 29.700 0.062 0.000 0.745 117 E HN 0.465 nan 8.360 nan 0.000 0.477 118 R N 0.177 120.767 120.500 0.151 0.000 2.123 118 R HA 0.053 4.375 4.340 -0.031 0.000 0.209 118 R C 2.457 178.858 176.300 0.168 0.000 1.078 118 R CA 0.608 56.828 56.100 0.201 0.000 1.028 118 R CB -0.096 30.320 30.300 0.194 0.000 0.939 118 R HN 0.040 nan 8.270 nan 0.000 0.463 119 V N 1.011 120.912 119.914 -0.021 0.000 2.323 119 V HA -0.106 3.996 4.120 -0.031 0.000 0.244 119 V C 0.998 177.362 176.094 0.449 0.000 1.041 119 V CA 1.099 63.385 62.300 -0.024 0.000 1.025 119 V CB -0.384 31.044 31.823 -0.660 0.000 0.656 119 V HN 0.065 nan 8.190 nan 0.000 0.451 120 F N 2.163 122.241 119.950 0.213 0.000 2.685 120 F HA 0.258 4.767 4.527 -0.029 0.000 0.349 120 F C 0.477 176.459 175.800 0.304 0.000 1.294 120 F CA -1.075 57.129 58.000 0.340 0.000 1.201 120 F CB -1.400 37.818 39.000 0.363 0.000 1.615 120 F HN -0.025 nan 8.300 nan 0.000 0.674 121 I N 0.498 121.303 120.570 0.392 0.000 2.713 121 I HA 0.264 4.416 4.170 -0.031 0.000 0.300 121 I C 1.287 177.260 176.117 -0.240 0.000 1.009 121 I CA -0.584 60.792 61.300 0.126 0.000 1.305 121 I CB 0.672 38.693 38.000 0.035 0.000 1.430 121 I HN 0.348 nan 8.210 nan 0.000 0.546 122 G N 2.121 110.641 108.800 -0.467 0.000 2.664 122 G HA2 0.151 4.093 3.960 -0.031 0.000 0.242 122 G HA3 0.151 4.093 3.960 -0.031 0.000 0.242 122 G C 0.602 175.071 174.900 -0.718 0.000 1.225 122 G CA 0.058 44.550 45.100 -1.015 0.000 0.849 122 G HN 0.799 nan 8.290 nan 0.000 0.581 123 E N -1.262 118.509 120.200 -0.715 0.000 5.086 123 E HA -0.299 4.033 4.350 -0.031 0.000 0.187 123 E C 1.309 177.599 176.600 -0.516 0.000 1.056 123 E CA 2.153 58.267 56.400 -0.477 0.000 2.105 123 E CB -1.216 28.315 29.700 -0.281 0.000 1.787 123 E HN 0.557 nan 8.360 nan 0.000 0.445 124 F N 0.232 119.648 119.950 -0.890 0.000 2.188 124 F HA 0.346 4.854 4.527 -0.032 0.000 0.289 124 F C 2.133 177.534 175.800 -0.665 0.000 1.082 124 F CA 2.066 59.577 58.000 -0.815 0.000 1.282 124 F CB -0.298 38.093 39.000 -1.016 0.000 1.060 124 F HN 0.050 nan 8.300 nan 0.000 0.493 125 A N -1.539 120.664 122.820 -1.027 0.000 2.229 125 A HA 0.314 4.615 4.320 -0.031 0.000 0.211 125 A C -0.719 176.347 177.584 -0.865 0.000 1.193 125 A CA 0.577 51.775 52.037 -1.400 0.000 0.879 125 A CB -0.588 17.800 19.000 -1.020 0.000 0.911 125 A HN 0.623 nan 8.150 nan 0.000 0.492 126 Y N -2.755 117.165 120.300 -0.633 0.000 2.620 126 Y HA 0.561 5.094 4.550 -0.028 0.000 0.331 126 Y C -0.904 174.756 175.900 -0.401 0.000 1.173 126 Y CA -0.633 57.156 58.100 -0.518 0.000 1.076 126 Y CB 0.397 38.648 38.460 -0.348 0.000 1.336 126 Y HN 0.156 nan 8.280 nan 0.000 0.459 127 T N -0.990 113.422 114.554 -0.238 0.000 2.933 127 T HA 0.362 4.693 4.350 -0.031 0.000 0.305 127 T C -0.262 174.409 174.700 -0.049 0.000 1.092 127 T CA -0.686 61.249 62.100 -0.274 0.000 1.008 127 T CB 0.996 69.713 68.868 -0.252 0.000 1.102 127 T HN 0.851 nan 8.240 nan 0.000 0.469 128 Y N 1.449 121.789 120.300 0.067 0.000 2.256 128 Y HA -0.023 4.508 4.550 -0.031 0.000 0.288 128 Y C 2.940 178.881 175.900 0.068 0.000 1.155 128 Y CA 0.527 58.672 58.100 0.074 0.000 1.203 128 Y CB -0.284 38.232 38.460 0.093 0.000 0.980 128 Y HN 0.854 nan 8.280 nan 0.000 0.530 129 A N 0.136 123.056 122.820 0.167 0.000 2.172 129 A HA 0.207 4.508 4.320 -0.031 0.000 0.216 129 A C 1.384 178.995 177.584 0.046 0.000 1.154 129 A CA 1.257 53.360 52.037 0.109 0.000 0.701 129 A CB -0.454 18.576 19.000 0.049 0.000 0.789 129 A HN 0.296 nan 8.150 nan 0.000 0.465 130 A N -0.557 122.253 122.820 -0.017 0.000 3.453 130 A HA 0.600 4.902 4.320 -0.031 0.000 0.262 130 A C -0.047 177.419 177.584 -0.197 0.000 1.026 130 A CA -0.557 51.430 52.037 -0.084 0.000 0.938 130 A CB -0.205 18.726 19.000 -0.116 0.000 1.246 130 A HN 0.295 nan 8.150 nan 0.000 0.546 131 M N 0.266 119.758 119.600 -0.180 0.000 2.197 131 M HA 0.533 4.995 4.480 -0.031 0.000 0.305 131 M C 0.549 176.634 176.300 -0.359 0.000 1.162 131 M CA -0.059 54.956 55.300 -0.475 0.000 1.099 131 M CB 0.035 32.429 32.600 -0.342 0.000 1.430 131 M HN 0.558 nan 8.290 nan 0.000 0.481 132 Y N 0.008 119.907 120.300 -0.669 0.000 2.822 132 Y HA -0.432 4.099 4.550 -0.033 0.000 0.451 132 Y C 1.675 177.215 175.900 -0.600 0.000 1.167 132 Y CA 1.694 59.396 58.100 -0.664 0.000 2.436 132 Y CB -1.333 36.849 38.460 -0.464 0.000 1.199 132 Y HN 0.945 nan 8.280 nan 0.000 0.647 133 D N 0.409 120.581 120.400 -0.382 0.000 2.467 133 D HA -0.242 4.380 4.640 -0.031 0.000 0.207 133 D C 0.630 176.873 176.300 -0.094 0.000 1.007 133 D CA 2.346 56.257 54.000 -0.148 0.000 0.968 133 D CB -0.391 40.463 40.800 0.091 0.000 0.865 133 D HN 0.698 nan 8.370 nan 0.000 0.471 134 K N 0.008 120.327 120.400 -0.134 0.000 2.478 134 K HA 0.297 4.599 4.320 -0.031 0.000 0.205 134 K C 1.093 177.582 176.600 -0.184 0.000 1.033 134 K CA 0.059 56.279 56.287 -0.111 0.000 1.091 134 K CB 1.368 33.830 32.500 -0.063 0.000 0.844 134 K HN 0.126 nan 8.250 nan 0.000 0.507 135 G N 2.086 110.717 108.800 -0.281 0.000 2.611 135 G HA2 0.082 4.024 3.960 -0.031 0.000 0.273 135 G HA3 0.082 4.024 3.960 -0.031 0.000 0.273 135 G C -1.885 172.811 174.900 -0.341 0.000 1.305 135 G CA -0.831 44.043 45.100 -0.376 0.000 1.010 135 G HN -0.149 nan 8.290 nan 0.000 0.509 136 P HA 0.022 nan 4.420 nan 0.000 0.217 136 P C 0.914 178.063 177.300 -0.252 0.000 1.154 136 P CA 0.657 63.506 63.100 -0.418 0.000 0.841 136 P CB 0.116 31.418 31.700 -0.662 0.000 0.788 137 F N 0.487 120.136 119.950 -0.502 0.000 2.697 137 F HA 0.160 4.668 4.527 -0.032 0.000 0.297 137 F C 1.734 177.250 175.800 -0.473 0.000 1.203 137 F CA -0.459 57.152 58.000 -0.647 0.000 1.421 137 F CB -1.367 36.884 39.000 -1.248 0.000 1.033 137 F HN -0.014 nan 8.300 nan 0.000 0.512 138 R N -1.750 118.683 120.500 -0.111 0.000 2.276 138 R HA 0.037 4.359 4.340 -0.031 0.000 0.203 138 R C 1.165 177.481 176.300 0.026 0.000 1.017 138 R CA 1.020 57.095 56.100 -0.041 0.000 1.010 138 R CB -0.530 29.737 30.300 -0.054 0.000 0.900 138 R HN 0.001 nan 8.270 nan 0.000 0.469 139 S N -0.121 115.599 115.700 0.034 0.000 2.575 139 S HA 0.147 4.598 4.470 -0.031 0.000 0.215 139 S C -0.168 174.546 174.600 0.190 0.000 0.966 139 S CA -0.079 58.184 58.200 0.104 0.000 0.911 139 S CB 0.217 63.474 63.200 0.096 0.000 0.780 139 S HN 0.301 nan 8.310 nan 0.000 0.514 140 K N 1.195 121.678 120.400 0.137 0.000 2.238 140 K HA 0.513 4.815 4.320 -0.031 0.000 0.239 140 K C -0.659 176.180 176.600 0.398 0.000 0.987 140 K CA -0.702 55.753 56.287 0.279 0.000 0.857 140 K CB 1.359 33.906 32.500 0.077 0.000 1.154 140 K HN -0.077 nan 8.250 nan 0.000 0.439 141 K N 0.676 121.392 120.400 0.525 0.000 2.324 141 K HA 0.594 4.895 4.320 -0.031 0.000 0.253 141 K C -1.169 175.695 176.600 0.439 0.000 0.932 141 K CA -0.714 55.813 56.287 0.399 0.000 0.799 141 K CB 2.165 34.707 32.500 0.070 0.000 1.154 141 K HN 0.691 nan 8.250 nan 0.000 0.425 142 A N 1.832 124.798 122.820 0.244 0.000 2.386 142 A HA 0.878 5.180 4.320 -0.031 0.000 0.308 142 A C -1.166 176.482 177.584 0.107 0.000 1.128 142 A CA -0.696 51.349 52.037 0.014 0.000 0.789 142 A CB 1.537 20.154 19.000 -0.639 0.000 1.325 142 A HN 0.378 nan 8.150 nan 0.000 0.437 143 V N 0.736 120.765 119.914 0.191 0.000 2.969 143 V HA 0.325 4.427 4.120 -0.031 0.000 0.304 143 V C -0.961 175.283 176.094 0.251 0.000 1.192 143 V CA -0.386 62.031 62.300 0.196 0.000 0.962 143 V CB 1.899 33.852 31.823 0.217 0.000 1.045 143 V HN 0.795 nan 8.190 nan 0.000 0.428 144 L N 2.599 123.907 121.223 0.142 0.000 2.289 144 L HA 0.620 4.941 4.340 -0.031 0.000 0.285 144 L C 0.190 176.999 176.870 -0.101 0.000 1.049 144 L CA -0.093 54.810 54.840 0.104 0.000 0.804 144 L CB 1.739 43.841 42.059 0.071 0.000 1.195 144 L HN 0.689 nan 8.230 nan 0.000 0.428 145 S N 4.852 120.412 115.700 -0.233 0.000 2.667 145 S HA 0.616 5.068 4.470 -0.031 0.000 0.304 145 S C -0.567 173.647 174.600 -0.643 0.000 1.135 145 S CA -0.504 57.400 58.200 -0.493 0.000 1.125 145 S CB 0.100 62.965 63.200 -0.559 0.000 0.996 145 S HN 0.421 nan 8.310 nan 0.000 0.474 146 I N 3.584 123.761 120.570 -0.655 0.000 2.562 146 I HA 0.513 4.664 4.170 -0.031 0.000 0.301 146 I C 0.225 176.047 176.117 -0.490 0.000 1.003 146 I CA -0.818 60.033 61.300 -0.748 0.000 1.127 146 I CB 2.438 40.040 38.000 -0.664 0.000 1.304 146 I HN 0.528 nan 8.210 nan 0.000 0.446 147 T N 0.161 114.494 114.554 -0.367 0.000 2.841 147 T HA 0.707 5.038 4.350 -0.031 0.000 0.283 147 T C -0.353 174.256 174.700 -0.152 0.000 1.000 147 T CA -0.710 61.267 62.100 -0.205 0.000 0.977 147 T CB 1.745 70.571 68.868 -0.070 0.000 0.979 147 T HN 0.758 nan 8.240 nan 0.000 0.446 148 T N -0.985 113.514 114.554 -0.092 0.000 2.907 148 T HA 0.664 4.995 4.350 -0.031 0.000 0.292 148 T C 1.271 176.019 174.700 0.080 0.000 1.043 148 T CA -0.326 61.777 62.100 0.005 0.000 1.003 148 T CB 1.580 70.510 68.868 0.104 0.000 1.084 148 T HN 0.749 nan 8.240 nan 0.000 0.483 149 G N 0.913 109.757 108.800 0.072 0.000 2.408 149 G HA2 0.373 4.315 3.960 -0.031 0.000 0.215 149 G HA3 0.373 4.315 3.960 -0.031 0.000 0.215 149 G C 0.800 175.783 174.900 0.139 0.000 1.156 149 G CA 0.104 45.257 45.100 0.089 0.000 0.793 149 G HN 1.124 nan 8.290 nan 0.000 0.535 150 G N 0.405 109.326 108.800 0.202 0.000 2.569 150 G HA2 0.406 4.348 3.960 -0.031 0.000 0.249 150 G HA3 0.406 4.348 3.960 -0.031 0.000 0.249 150 G C 0.520 175.545 174.900 0.208 0.000 1.216 150 G CA 0.480 45.692 45.100 0.188 0.000 0.845 150 G HN 0.590 nan 8.290 nan 0.000 0.568 151 S N -0.055 115.655 115.700 0.018 0.000 2.600 151 S HA 0.353 4.804 4.470 -0.031 0.000 0.265 151 S C 1.629 176.124 174.600 -0.175 0.000 1.325 151 S CA 0.049 58.219 58.200 -0.048 0.000 1.002 151 S CB 1.441 64.568 63.200 -0.123 0.000 0.921 151 S HN 0.994 nan 8.310 nan 0.000 0.554 152 G N 0.273 108.792 108.800 -0.468 0.000 2.534 152 G HA2 -0.095 3.847 3.960 -0.031 0.000 0.217 152 G HA3 -0.095 3.847 3.960 -0.031 0.000 0.217 152 G C 1.406 176.004 174.900 -0.503 0.000 1.128 152 G CA 0.574 44.954 45.100 -1.200 0.000 0.784 152 G HN 0.969 nan 8.290 nan 0.000 0.542 153 S N -0.176 115.352 115.700 -0.286 0.000 2.527 153 S HA 0.110 4.561 4.470 -0.031 0.000 0.222 153 S C 2.168 176.647 174.600 -0.202 0.000 0.985 153 S CA 0.351 58.438 58.200 -0.188 0.000 0.921 153 S CB -0.213 62.899 63.200 -0.146 0.000 0.772 153 S HN 0.325 nan 8.310 nan 0.000 0.529 154 M N -0.404 119.027 119.600 -0.283 0.000 2.447 154 M HA 0.179 4.640 4.480 -0.031 0.000 0.264 154 M C 0.547 176.609 176.300 -0.397 0.000 1.095 154 M CA 0.913 55.961 55.300 -0.421 0.000 1.125 154 M CB -0.234 32.027 32.600 -0.565 0.000 1.389 154 M HN 0.311 nan 8.290 nan 0.000 0.459 155 Y N 0.019 120.293 120.300 -0.042 0.000 2.524 155 Y HA 0.218 4.746 4.550 -0.037 0.000 0.266 155 Y C 1.428 177.328 175.900 -0.000 0.000 1.180 155 Y CA -0.877 57.250 58.100 0.045 0.000 1.244 155 Y CB -0.270 38.250 38.460 0.099 0.000 1.125 155 Y HN 0.084 nan 8.280 nan 0.000 0.524 156 S N -1.018 114.704 115.700 0.037 0.000 2.681 156 S HA 0.223 4.674 4.470 -0.031 0.000 0.270 156 S C 1.271 175.887 174.600 0.027 0.000 1.209 156 S CA -0.668 57.546 58.200 0.023 0.000 0.988 156 S CB 0.733 63.915 63.200 -0.030 0.000 1.006 156 S HN 0.299 nan 8.310 nan 0.000 0.558 157 L N -0.132 121.105 121.223 0.024 0.000 2.127 157 L HA -0.154 4.167 4.340 -0.031 0.000 0.211 157 L C 1.992 178.859 176.870 -0.003 0.000 1.089 157 L CA 1.448 56.300 54.840 0.019 0.000 0.757 157 L CB -0.725 41.345 42.059 0.019 0.000 0.899 157 L HN 0.677 nan 8.230 nan 0.000 0.434 158 Q N -0.182 119.606 119.800 -0.021 0.000 2.280 158 Q HA 0.190 4.511 4.340 -0.031 0.000 0.201 158 Q C 0.742 176.704 176.000 -0.065 0.000 0.890 158 Q CA -0.023 55.757 55.803 -0.038 0.000 0.947 158 Q CB 0.369 29.084 28.738 -0.039 0.000 1.081 158 Q HN 0.318 nan 8.270 nan 0.000 0.502 159 G N 0.278 109.036 108.800 -0.071 0.000 2.442 159 G HA2 0.128 4.069 3.960 -0.031 0.000 0.249 159 G HA3 0.128 4.069 3.960 -0.031 0.000 0.249 159 G C 0.509 175.314 174.900 -0.158 0.000 1.263 159 G CA -0.535 44.485 45.100 -0.133 0.000 0.846 159 G HN 0.433 nan 8.290 nan 0.000 0.555 160 I N 0.939 121.356 120.570 -0.256 0.000 2.657 160 I HA -0.159 3.993 4.170 -0.031 0.000 0.261 160 I C 1.451 177.432 176.117 -0.226 0.000 1.212 160 I CA 0.897 62.046 61.300 -0.251 0.000 1.453 160 I CB 0.154 37.979 38.000 -0.291 0.000 1.092 160 I HN 0.533 nan 8.210 nan 0.000 0.452 161 H N 0.829 119.824 119.070 -0.125 0.000 2.562 161 H HA 0.360 4.899 4.556 -0.029 0.000 0.267 161 H C 1.128 176.435 175.328 -0.035 0.000 0.959 161 H CA 0.755 56.748 56.048 -0.092 0.000 1.204 161 H CB 0.011 29.705 29.762 -0.114 0.000 1.430 161 H HN 0.420 nan 8.280 nan 0.000 0.545 162 G N 1.238 110.087 108.800 0.082 0.000 2.707 162 G HA2 -0.232 3.710 3.960 -0.031 0.000 0.686 162 G HA3 -0.232 3.710 3.960 -0.031 0.000 0.686 162 G C -0.834 174.165 174.900 0.165 0.000 1.315 162 G CA -0.380 44.772 45.100 0.086 0.000 0.832 162 G HN 0.305 nan 8.290 nan 0.000 0.573 163 D N 0.556 121.030 120.400 0.124 0.000 2.433 163 D HA 0.169 4.791 4.640 -0.031 0.000 0.274 163 D C 1.792 178.210 176.300 0.196 0.000 1.344 163 D CA 0.408 54.495 54.000 0.145 0.000 0.989 163 D CB 0.442 41.300 40.800 0.096 0.000 1.116 163 D HN 0.650 nan 8.370 nan 0.000 0.533 164 M N 4.127 123.881 119.600 0.257 0.000 2.419 164 M HA -0.222 4.239 4.480 -0.031 0.000 0.260 164 M C 1.009 177.412 176.300 0.171 0.000 1.073 164 M CA 1.518 56.954 55.300 0.228 0.000 1.056 164 M CB -0.315 32.414 32.600 0.215 0.000 1.394 164 M HN 0.400 nan 8.290 nan 0.000 0.444 165 N N -0.786 118.012 118.700 0.164 0.000 2.270 165 N HA -0.084 4.638 4.740 -0.031 0.000 0.181 165 N C 1.601 177.236 175.510 0.209 0.000 1.016 165 N CA 1.563 54.714 53.050 0.168 0.000 0.870 165 N CB -0.062 38.509 38.487 0.139 0.000 0.979 165 N HN 0.351 nan 8.380 nan 0.000 0.431 166 V N 1.970 121.990 119.914 0.176 0.000 2.379 166 V HA -0.119 3.983 4.120 -0.031 0.000 0.245 166 V C 2.312 178.538 176.094 0.221 0.000 1.044 166 V CA 0.990 63.395 62.300 0.175 0.000 1.036 166 V CB -0.277 31.611 31.823 0.108 0.000 0.664 166 V HN 0.191 nan 8.190 nan 0.000 0.453 167 I N -0.273 120.416 120.570 0.197 0.000 2.226 167 I HA -0.272 3.880 4.170 -0.031 0.000 0.245 167 I C 2.344 178.582 176.117 0.203 0.000 1.100 167 I CA 1.674 63.096 61.300 0.203 0.000 1.374 167 I CB -0.361 37.773 38.000 0.223 0.000 1.057 167 I HN 0.264 nan 8.210 nan 0.000 0.413 168 L N -0.310 121.030 121.223 0.194 0.000 2.046 168 L HA -0.239 4.083 4.340 -0.031 0.000 0.208 168 L C 2.522 179.507 176.870 0.193 0.000 1.077 168 L CA 1.286 56.228 54.840 0.170 0.000 0.747 168 L CB -0.719 41.428 42.059 0.147 0.000 0.896 168 L HN 0.520 nan 8.230 nan 0.000 0.432 169 W N 2.607 123.967 121.300 0.099 0.000 2.290 169 W HA -0.244 4.393 4.660 -0.038 0.000 0.328 169 W C -0.652 175.911 176.519 0.075 0.000 1.272 169 W CA 2.288 59.699 57.345 0.109 0.000 1.262 169 W CB -1.827 27.690 29.460 0.096 0.000 1.151 169 W HN 0.125 nan 8.180 nan 0.000 0.473 170 P HA -0.205 nan 4.420 nan 0.000 0.218 170 P C 1.543 178.749 177.300 -0.156 0.000 1.146 170 P CA 2.487 65.580 63.100 -0.011 0.000 0.820 170 P CB -0.310 31.446 31.700 0.094 0.000 0.778 171 I N -1.699 118.797 120.570 -0.123 0.000 2.512 171 I HA -0.107 4.045 4.170 -0.031 0.000 0.247 171 I C 2.385 178.364 176.117 -0.230 0.000 1.094 171 I CA 0.867 62.055 61.300 -0.186 0.000 1.427 171 I CB -0.680 37.268 38.000 -0.087 0.000 1.149 171 I HN -0.163 nan 8.210 nan 0.000 0.438 172 Q N 0.077 119.792 119.800 -0.142 0.000 2.167 172 Q HA -0.142 4.179 4.340 -0.031 0.000 0.202 172 Q C 2.279 178.128 176.000 -0.252 0.000 0.970 172 Q CA 1.735 57.486 55.803 -0.087 0.000 0.855 172 Q CB -0.027 28.776 28.738 0.109 0.000 0.911 172 Q HN 0.401 nan 8.270 nan 0.000 0.438 173 S N -0.356 115.049 115.700 -0.491 0.000 2.370 173 S HA 0.023 4.474 4.470 -0.031 0.000 0.214 173 S C 1.967 176.302 174.600 -0.442 0.000 1.033 173 S CA 0.765 58.493 58.200 -0.788 0.000 0.941 173 S CB -0.496 61.662 63.200 -1.737 0.000 0.886 173 S HN 0.439 nan 8.310 nan 0.000 0.521 174 G N 1.663 110.195 108.800 -0.447 0.000 2.476 174 G HA2 -0.132 3.809 3.960 -0.031 0.000 0.218 174 G HA3 -0.132 3.809 3.960 -0.031 0.000 0.218 174 G C 1.356 176.070 174.900 -0.310 0.000 1.164 174 G CA 1.252 46.181 45.100 -0.286 0.000 0.768 174 G HN 0.554 nan 8.290 nan 0.000 0.560 175 I N -0.427 119.951 120.570 -0.319 0.000 2.499 175 I HA 0.121 4.272 4.170 -0.031 0.000 0.243 175 I C 2.645 178.691 176.117 -0.119 0.000 1.085 175 I CA 0.139 61.246 61.300 -0.322 0.000 1.422 175 I CB -0.208 37.390 38.000 -0.670 0.000 1.165 175 I HN 0.071 nan 8.210 nan 0.000 0.440 176 L N 0.054 121.185 121.223 -0.154 0.000 2.007 176 L HA -0.209 4.113 4.340 -0.031 0.000 0.205 176 L C 2.757 179.703 176.870 0.126 0.000 1.073 176 L CA 1.634 56.502 54.840 0.047 0.000 0.744 176 L CB -0.941 41.057 42.059 -0.103 0.000 0.898 176 L HN 0.304 nan 8.230 nan 0.000 0.435 177 H N -0.309 118.629 119.070 -0.220 0.000 2.457 177 H HA -0.208 4.329 4.556 -0.032 0.000 0.294 177 H C 1.774 176.894 175.328 -0.347 0.000 1.064 177 H CA 1.022 56.883 56.048 -0.313 0.000 1.330 177 H CB -0.152 29.106 29.762 -0.839 0.000 1.395 177 H HN 0.242 nan 8.280 nan 0.000 0.541 178 F N -0.556 118.998 119.950 -0.660 0.000 2.408 178 F HA -0.126 4.386 4.527 -0.025 0.000 0.300 178 F C 1.495 176.853 175.800 -0.736 0.000 1.090 178 F CA 0.910 58.204 58.000 -1.177 0.000 1.427 178 F CB -0.223 38.221 39.000 -0.926 0.000 1.070 178 F HN 0.194 nan 8.300 nan 0.000 0.549 179 C N 0.255 119.289 119.300 -0.443 0.000 2.906 179 C HA 0.528 4.970 4.460 -0.031 0.000 0.274 179 C C 1.858 176.549 174.990 -0.499 0.000 1.257 179 C CA 0.455 59.168 59.018 -0.508 0.000 1.695 179 C CB -0.635 26.838 27.740 -0.444 0.000 1.958 179 C HN 0.828 nan 8.230 nan 0.000 0.619 180 G N 0.251 108.808 108.800 -0.404 0.000 2.213 180 G HA2 -0.221 3.720 3.960 -0.031 0.000 0.226 180 G HA3 -0.221 3.720 3.960 -0.031 0.000 0.226 180 G C 0.050 174.927 174.900 -0.039 0.000 0.992 180 G CA -0.467 44.460 45.100 -0.288 0.000 0.632 180 G HN 0.314 nan 8.290 nan 0.000 0.511 181 F N 2.254 122.233 119.950 0.049 0.000 2.629 181 F HA 0.342 4.851 4.527 -0.031 0.000 0.369 181 F C 1.356 177.297 175.800 0.235 0.000 1.125 181 F CA 0.695 58.799 58.000 0.174 0.000 1.330 181 F CB 0.543 39.665 39.000 0.204 0.000 1.071 181 F HN 0.176 nan 8.300 nan 0.000 0.595 182 Q N 2.462 122.545 119.800 0.473 0.000 2.278 182 Q HA 0.424 4.746 4.340 -0.031 0.000 0.257 182 Q C -1.052 175.129 176.000 0.301 0.000 0.928 182 Q CA -0.734 55.262 55.803 0.322 0.000 0.932 182 Q CB 1.814 30.655 28.738 0.171 0.000 1.221 182 Q HN 0.330 nan 8.270 nan 0.000 0.434 183 V N 4.958 125.045 119.914 0.290 0.000 2.383 183 V HA 0.292 4.394 4.120 -0.031 0.000 0.275 183 V C 0.260 176.444 176.094 0.150 0.000 1.036 183 V CA -0.502 61.937 62.300 0.231 0.000 0.889 183 V CB 0.495 32.515 31.823 0.328 0.000 0.985 183 V HN 0.645 nan 8.190 nan 0.000 0.459 184 L N 2.946 124.237 121.223 0.113 0.000 2.454 184 L HA 0.439 4.761 4.340 -0.031 0.000 0.256 184 L C 0.781 177.692 176.870 0.069 0.000 1.136 184 L CA -0.752 54.136 54.840 0.081 0.000 0.804 184 L CB 0.528 42.642 42.059 0.092 0.000 1.181 184 L HN 0.585 nan 8.230 nan 0.000 0.469 185 E N 2.518 122.750 120.200 0.053 0.000 2.480 185 E HA 0.038 4.369 4.350 -0.031 0.000 0.258 185 E C -2.158 174.462 176.600 0.033 0.000 0.984 185 E CA -1.435 54.987 56.400 0.036 0.000 0.930 185 E CB -0.060 29.660 29.700 0.033 0.000 0.936 185 E HN 0.275 nan 8.360 nan 0.000 0.466 186 P HA -0.077 nan 4.420 nan 0.000 0.268 186 P C -0.689 176.543 177.300 -0.113 0.000 1.205 186 P CA -0.073 62.999 63.100 -0.046 0.000 0.771 186 P CB 0.705 32.372 31.700 -0.055 0.000 0.858 187 Q N 2.711 122.381 119.800 -0.216 0.000 2.503 187 Q HA 0.298 4.620 4.340 -0.031 0.000 0.227 187 Q C -0.845 174.907 176.000 -0.413 0.000 1.109 187 Q CA -0.075 55.524 55.803 -0.340 0.000 0.922 187 Q CB -0.808 27.523 28.738 -0.679 0.000 1.249 187 Q HN 0.368 nan 8.270 nan 0.000 0.530 188 L N 3.432 124.430 121.223 -0.375 0.000 2.261 188 L HA 0.420 4.741 4.340 -0.031 0.000 0.289 188 L C 0.071 176.603 176.870 -0.565 0.000 1.059 188 L CA -0.620 53.888 54.840 -0.554 0.000 0.816 188 L CB 0.708 42.343 42.059 -0.707 0.000 1.191 188 L HN 0.514 nan 8.230 nan 0.000 0.431 189 T N -0.738 113.527 114.554 -0.481 0.000 3.262 189 T HA 0.386 4.718 4.350 -0.031 0.000 0.374 189 T C -0.020 174.534 174.700 -0.244 0.000 1.504 189 T CA -0.653 61.267 62.100 -0.301 0.000 1.158 189 T CB -0.372 68.388 68.868 -0.180 0.000 1.157 189 T HN 0.138 nan 8.240 nan 0.000 0.644 190 Y N 2.050 122.314 120.300 -0.061 0.000 2.546 190 Y HA 0.178 4.708 4.550 -0.034 0.000 0.351 190 Y C 1.695 177.582 175.900 -0.021 0.000 1.266 190 Y CA 0.282 58.373 58.100 -0.014 0.000 1.487 190 Y CB 0.157 38.639 38.460 0.038 0.000 1.365 190 Y HN 0.911 nan 8.280 nan 0.000 0.642 191 S N -0.605 115.231 115.700 0.226 0.000 3.367 191 S HA -0.300 4.152 4.470 -0.031 0.000 0.375 191 S C 0.996 175.636 174.600 0.066 0.000 0.962 191 S CA 0.668 58.948 58.200 0.133 0.000 1.229 191 S CB -1.937 61.316 63.200 0.089 0.000 0.905 191 S HN 0.665 nan 8.310 nan 0.000 0.482 192 I N 1.780 122.341 120.570 -0.015 0.000 2.361 192 I HA 0.036 4.187 4.170 -0.031 0.000 0.251 192 I C 2.257 178.300 176.117 -0.124 0.000 1.133 192 I CA 1.845 63.047 61.300 -0.163 0.000 1.413 192 I CB -0.859 36.997 38.000 -0.240 0.000 1.073 192 I HN 0.571 nan 8.210 nan 0.000 0.424 193 G N -0.919 107.867 108.800 -0.023 0.000 2.708 193 G HA2 -0.143 3.799 3.960 -0.031 0.000 0.210 193 G HA3 -0.143 3.799 3.960 -0.031 0.000 0.210 193 G C 0.848 175.577 174.900 -0.285 0.000 1.141 193 G CA 0.414 45.447 45.100 -0.111 0.000 0.788 193 G HN 0.602 nan 8.290 nan 0.000 0.531 194 H N -0.110 118.921 119.070 -0.066 0.000 2.779 194 H HA 0.200 4.736 4.556 -0.032 0.000 0.230 194 H C -0.593 174.697 175.328 -0.064 0.000 1.365 194 H CA -0.225 55.792 56.048 -0.053 0.000 1.086 194 H CB 0.552 30.294 29.762 -0.034 0.000 2.038 194 H HN 0.042 nan 8.280 nan 0.000 0.558 195 T N 2.583 117.122 114.554 -0.025 0.000 2.792 195 T HA 0.305 4.637 4.350 -0.031 0.000 0.280 195 T C -2.250 172.405 174.700 -0.075 0.000 0.990 195 T CA -1.294 60.769 62.100 -0.062 0.000 0.960 195 T CB 2.512 71.293 68.868 -0.145 0.000 0.939 195 T HN 0.127 nan 8.240 nan 0.000 0.439 196 P HA 0.307 nan 4.420 nan 0.000 0.274 196 P C 0.700 177.976 177.300 -0.040 0.000 1.260 196 P CA -0.439 62.640 63.100 -0.036 0.000 0.793 196 P CB 0.432 32.121 31.700 -0.018 0.000 1.048 197 A N 0.537 123.343 122.820 -0.023 0.000 1.845 197 A HA -0.209 4.093 4.320 -0.031 0.000 0.215 197 A C 1.788 179.374 177.584 0.004 0.000 1.195 197 A CA 1.995 54.026 52.037 -0.008 0.000 0.616 197 A CB -1.529 17.472 19.000 0.002 0.000 0.832 197 A HN 0.540 nan 8.150 nan 0.000 0.443 198 D N 0.103 120.507 120.400 0.005 0.000 2.158 198 D HA -0.129 4.492 4.640 -0.031 0.000 0.197 198 D C 2.187 178.495 176.300 0.014 0.000 0.995 198 D CA 1.589 55.597 54.000 0.013 0.000 0.846 198 D CB -0.397 40.410 40.800 0.010 0.000 0.941 198 D HN 0.454 nan 8.370 nan 0.000 0.456 199 A N 0.912 123.732 122.820 -0.001 0.000 1.898 199 A HA -0.160 4.142 4.320 -0.031 0.000 0.216 199 A C 2.236 179.814 177.584 -0.009 0.000 1.181 199 A CA 1.130 53.163 52.037 -0.007 0.000 0.620 199 A CB -0.395 18.591 19.000 -0.023 0.000 0.819 199 A HN 0.081 nan 8.150 nan 0.000 0.442 200 R N -0.612 119.870 120.500 -0.030 0.000 2.075 200 R HA -0.029 4.292 4.340 -0.031 0.000 0.232 200 R C 2.008 178.386 176.300 0.131 0.000 1.126 200 R CA 1.501 57.585 56.100 -0.025 0.000 0.963 200 R CB -0.410 29.848 30.300 -0.071 0.000 0.858 200 R HN 0.596 nan 8.270 nan 0.000 0.435 201 I N 0.878 121.506 120.570 0.096 0.000 2.127 201 I HA -0.339 3.812 4.170 -0.031 0.000 0.241 201 I C 2.363 178.539 176.117 0.100 0.000 1.075 201 I CA 1.233 62.595 61.300 0.103 0.000 1.334 201 I CB -0.376 37.662 38.000 0.064 0.000 1.040 201 I HN 0.207 nan 8.210 nan 0.000 0.405 202 Q N 0.646 120.490 119.800 0.074 0.000 2.112 202 Q HA -0.216 4.105 4.340 -0.031 0.000 0.206 202 Q C 2.283 178.340 176.000 0.096 0.000 0.987 202 Q CA 1.823 57.668 55.803 0.069 0.000 0.858 202 Q CB -0.639 28.128 28.738 0.049 0.000 0.905 202 Q HN 0.588 nan 8.270 nan 0.000 0.420 203 I N 0.614 121.254 120.570 0.116 0.000 2.091 203 I HA -0.339 3.813 4.170 -0.031 0.000 0.239 203 I C 2.458 178.695 176.117 0.199 0.000 1.061 203 I CA 1.192 62.584 61.300 0.154 0.000 1.317 203 I CB -0.524 37.592 38.000 0.193 0.000 1.031 203 I HN 0.133 nan 8.210 nan 0.000 0.401 204 L N 0.186 121.546 121.223 0.227 0.000 1.978 204 L HA -0.268 4.053 4.340 -0.031 0.000 0.218 204 L C 2.745 179.707 176.870 0.153 0.000 1.075 204 L CA 1.464 56.404 54.840 0.166 0.000 0.767 204 L CB -0.792 41.322 42.059 0.093 0.000 0.890 204 L HN 0.279 nan 8.230 nan 0.000 0.434 205 E N 0.146 120.411 120.200 0.108 0.000 2.171 205 E HA -0.200 4.131 4.350 -0.031 0.000 0.197 205 E C 2.110 178.765 176.600 0.092 0.000 0.997 205 E CA 1.391 57.837 56.400 0.076 0.000 0.810 205 E CB -0.469 29.266 29.700 0.058 0.000 0.738 205 E HN 0.599 nan 8.360 nan 0.000 0.467 206 G N 0.305 109.180 108.800 0.124 0.000 2.404 206 G HA2 -0.256 3.685 3.960 -0.031 0.000 0.215 206 G HA3 -0.256 3.685 3.960 -0.031 0.000 0.215 206 G C 1.474 176.496 174.900 0.204 0.000 1.174 206 G CA 0.577 45.757 45.100 0.133 0.000 0.780 206 G HN 0.407 nan 8.290 nan 0.000 0.537 207 W N 1.679 122.970 121.300 -0.015 0.000 2.321 207 W HA -0.157 4.486 4.660 -0.029 0.000 0.306 207 W C 2.453 178.942 176.519 -0.050 0.000 1.217 207 W CA 1.381 58.701 57.345 -0.041 0.000 1.257 207 W CB 0.140 29.560 29.460 -0.066 0.000 1.145 207 W HN 0.206 nan 8.180 nan 0.000 0.509 208 K N 0.025 120.426 120.400 0.001 0.000 2.025 208 K HA -0.174 4.128 4.320 -0.031 0.000 0.207 208 K C 2.001 178.540 176.600 -0.101 0.000 1.049 208 K CA 1.071 57.259 56.287 -0.166 0.000 0.933 208 K CB -0.455 31.990 32.500 -0.093 0.000 0.714 208 K HN -0.112 nan 8.250 nan 0.000 0.438 209 K N 1.239 121.634 120.400 -0.009 0.000 2.103 209 K HA -0.170 4.131 4.320 -0.031 0.000 0.207 209 K C 2.134 178.741 176.600 0.012 0.000 1.048 209 K CA 1.287 57.580 56.287 0.010 0.000 0.930 209 K CB -0.240 32.283 32.500 0.039 0.000 0.716 209 K HN 0.183 nan 8.250 nan 0.000 0.444 210 R N 0.832 121.351 120.500 0.033 0.000 2.066 210 R HA -0.020 4.302 4.340 -0.031 0.000 0.232 210 R C 2.347 178.625 176.300 -0.037 0.000 1.131 210 R CA 0.985 57.114 56.100 0.048 0.000 0.955 210 R CB -0.314 30.083 30.300 0.161 0.000 0.851 210 R HN 0.072 nan 8.270 nan 0.000 0.432 211 L N 0.926 122.027 121.223 -0.203 0.000 2.349 211 L HA -0.136 4.186 4.340 -0.031 0.000 0.220 211 L C 1.887 178.678 176.870 -0.131 0.000 1.130 211 L CA 1.204 55.857 54.840 -0.312 0.000 0.791 211 L CB -0.311 41.370 42.059 -0.630 0.000 0.918 211 L HN 0.364 nan 8.230 nan 0.000 0.444 212 E N 0.089 120.259 120.200 -0.049 0.000 2.409 212 E HA -0.098 4.233 4.350 -0.031 0.000 0.198 212 E C 0.634 177.306 176.600 0.120 0.000 1.024 212 E CA 0.544 56.969 56.400 0.042 0.000 0.861 212 E CB 0.158 29.874 29.700 0.025 0.000 0.788 212 E HN 0.577 nan 8.360 nan 0.000 0.521 213 N N -0.145 118.625 118.700 0.117 0.000 2.142 213 N HA 0.015 4.736 4.740 -0.031 0.000 0.233 213 N C 1.082 176.712 175.510 0.200 0.000 1.335 213 N CA 0.010 53.160 53.050 0.167 0.000 0.837 213 N CB 0.490 39.046 38.487 0.115 0.000 1.238 213 N HN 0.035 nan 8.380 nan 0.000 0.501 214 I N 0.845 121.519 120.570 0.173 0.000 2.229 214 I HA -0.230 3.922 4.170 -0.031 0.000 0.250 214 I C 1.965 178.251 176.117 0.281 0.000 1.096 214 I CA 1.603 63.002 61.300 0.164 0.000 1.358 214 I CB -0.085 37.944 38.000 0.048 0.000 1.047 214 I HN 0.377 nan 8.210 nan 0.000 0.422 215 W N 0.938 122.363 121.300 0.207 0.000 2.467 215 W HA -0.153 4.489 4.660 -0.031 0.000 0.275 215 W C 1.250 177.860 176.519 0.151 0.000 1.239 215 W CA 1.216 58.700 57.345 0.232 0.000 1.266 215 W CB -0.087 29.573 29.460 0.333 0.000 1.112 215 W HN 0.205 nan 8.180 nan 0.000 0.576 216 D N 0.654 121.203 120.400 0.249 0.000 2.340 216 D HA 0.001 4.623 4.640 -0.031 0.000 0.220 216 D C 0.021 176.347 176.300 0.044 0.000 1.039 216 D CA 0.566 54.637 54.000 0.119 0.000 0.866 216 D CB -0.047 40.843 40.800 0.150 0.000 0.913 216 D HN 0.269 nan 8.370 nan 0.000 0.523 217 E N 0.591 120.814 120.200 0.037 0.000 2.390 217 E HA 0.078 4.409 4.350 -0.031 0.000 0.261 217 E C 0.349 176.942 176.600 -0.011 0.000 1.076 217 E CA 0.117 56.532 56.400 0.025 0.000 0.905 217 E CB 0.925 30.652 29.700 0.044 0.000 0.984 217 E HN -0.137 nan 8.360 nan 0.000 0.427 218 T N 3.523 118.080 114.554 0.004 0.000 2.749 218 T HA 0.225 4.556 4.350 -0.031 0.000 0.295 218 T C -2.173 172.530 174.700 0.005 0.000 0.936 218 T CA -1.949 60.151 62.100 0.001 0.000 1.060 218 T CB 0.631 69.506 68.868 0.012 0.000 0.904 218 T HN 0.204 nan 8.240 nan 0.000 0.500 219 P HA 0.174 nan 4.420 nan 0.000 0.272 219 P C 0.294 177.596 177.300 0.003 0.000 1.240 219 P CA -0.528 62.583 63.100 0.019 0.000 0.791 219 P CB 0.740 32.464 31.700 0.040 0.000 0.978 220 L N 0.625 121.826 121.223 -0.038 0.000 2.483 220 L HA 0.019 4.341 4.340 -0.031 0.000 0.277 220 L C 0.891 177.605 176.870 -0.259 0.000 1.248 220 L CA -0.067 54.672 54.840 -0.168 0.000 0.825 220 L CB -0.348 41.526 42.059 -0.307 0.000 1.096 220 L HN 0.407 nan 8.230 nan 0.000 0.512 221 Y N 1.009 121.050 120.300 -0.432 0.000 2.320 221 Y HA 0.480 5.012 4.550 -0.031 0.000 0.334 221 Y C -0.940 174.626 175.900 -0.558 0.000 1.055 221 Y CA -0.611 57.290 58.100 -0.331 0.000 1.143 221 Y CB 0.719 39.089 38.460 -0.151 0.000 1.193 221 Y HN 0.162 nan 8.280 nan 0.000 0.477 222 F N 3.544 122.915 119.950 -0.964 0.000 2.581 222 F HA 0.601 5.109 4.527 -0.033 0.000 0.311 222 F C -0.105 175.269 175.800 -0.710 0.000 1.113 222 F CA -1.271 56.340 58.000 -0.648 0.000 0.935 222 F CB 1.451 40.132 39.000 -0.530 0.000 1.232 222 F HN 0.687 nan 8.300 nan 0.000 0.445 223 A N 4.522 127.330 122.820 -0.020 0.000 2.537 223 A HA 0.381 4.682 4.320 -0.031 0.000 0.260 223 A C -2.334 175.416 177.584 0.278 0.000 1.082 223 A CA -0.858 51.305 52.037 0.211 0.000 0.765 223 A CB -0.897 18.416 19.000 0.522 0.000 1.019 223 A HN 0.430 nan 8.150 nan 0.000 0.507 224 P HA -0.022 nan 4.420 nan 0.000 0.267 224 P C 1.014 178.496 177.300 0.304 0.000 1.201 224 P CA 0.639 63.878 63.100 0.232 0.000 0.775 224 P CB 0.609 32.422 31.700 0.189 0.000 0.854 225 S N -0.346 115.490 115.700 0.226 0.000 2.561 225 S HA -0.073 4.378 4.470 -0.031 0.000 0.225 225 S C 1.479 176.244 174.600 0.275 0.000 0.977 225 S CA 0.798 59.138 58.200 0.234 0.000 0.926 225 S CB -1.019 62.239 63.200 0.098 0.000 0.769 225 S HN 0.456 nan 8.310 nan 0.000 0.533 226 S N 1.660 117.477 115.700 0.196 0.000 2.515 226 S HA 0.194 4.646 4.470 -0.031 0.000 0.231 226 S C 1.499 176.155 174.600 0.094 0.000 0.987 226 S CA 0.174 58.449 58.200 0.125 0.000 0.936 226 S CB -0.740 62.512 63.200 0.086 0.000 0.766 226 S HN 0.573 nan 8.310 nan 0.000 0.528 227 L N -0.158 121.128 121.223 0.105 0.000 2.599 227 L HA 0.333 4.654 4.340 -0.031 0.000 0.230 227 L C -0.248 176.377 176.870 -0.409 0.000 1.141 227 L CA 0.128 54.863 54.840 -0.175 0.000 0.877 227 L CB -0.306 41.554 42.059 -0.331 0.000 1.009 227 L HN 0.254 nan 8.230 nan 0.000 0.447 228 F N -1.546 118.378 119.950 -0.043 0.000 2.594 228 F HA 0.328 4.836 4.527 -0.031 0.000 0.335 228 F C 0.448 176.197 175.800 -0.085 0.000 1.058 228 F CA -1.261 56.703 58.000 -0.060 0.000 0.981 228 F CB 0.734 39.714 39.000 -0.034 0.000 1.289 228 F HN -0.250 nan 8.300 nan 0.000 0.490 229 D N 2.295 122.736 120.400 0.069 0.000 2.557 229 D HA 0.239 4.861 4.640 -0.031 0.000 0.236 229 D C 0.441 176.569 176.300 -0.287 0.000 1.154 229 D CA 0.090 54.039 54.000 -0.084 0.000 0.985 229 D CB 0.391 41.129 40.800 -0.104 0.000 1.010 229 D HN 0.396 nan 8.370 nan 0.000 0.516 230 L N 2.217 123.279 121.223 -0.267 0.000 4.052 230 L HA -0.108 4.214 4.340 -0.031 0.000 0.269 230 L C 0.416 176.821 176.870 -0.776 0.000 1.360 230 L CA 0.178 54.681 54.840 -0.560 0.000 1.006 230 L CB -1.481 40.534 42.059 -0.074 0.000 1.461 230 L HN 0.176 nan 8.230 nan 0.000 0.407 231 N N -2.434 115.767 118.700 -0.831 0.000 2.265 231 N HA 0.176 4.898 4.740 -0.031 0.000 0.300 231 N C 0.202 175.489 175.510 -0.371 0.000 1.148 231 N CA -0.905 51.899 53.050 -0.410 0.000 0.772 231 N CB 0.653 39.039 38.487 -0.169 0.000 1.434 231 N HN -0.094 nan 8.380 nan 0.000 0.481 232 F N 0.498 120.428 119.950 -0.032 0.000 2.293 232 F HA -0.033 4.475 4.527 -0.032 0.000 0.300 232 F C 2.272 178.109 175.800 0.062 0.000 1.086 232 F CA 1.337 59.431 58.000 0.156 0.000 1.375 232 F CB -0.047 39.068 39.000 0.193 0.000 1.045 232 F HN 0.801 nan 8.300 nan 0.000 0.516 233 Q N 0.326 120.059 119.800 -0.111 0.000 2.112 233 Q HA -0.231 4.091 4.340 -0.031 0.000 0.206 233 Q C 2.071 177.916 176.000 -0.257 0.000 0.987 233 Q CA 1.885 57.584 55.803 -0.174 0.000 0.858 233 Q CB -0.378 28.325 28.738 -0.059 0.000 0.905 233 Q HN 0.448 nan 8.270 nan 0.000 0.420 234 A N -0.454 122.229 122.820 -0.227 0.000 2.169 234 A HA 0.236 4.538 4.320 -0.031 0.000 0.212 234 A C 1.539 179.020 177.584 -0.173 0.000 1.153 234 A CA 0.891 52.819 52.037 -0.182 0.000 0.756 234 A CB -0.452 18.453 19.000 -0.158 0.000 0.813 234 A HN 0.697 nan 8.150 nan 0.000 0.471 235 G N -2.056 106.595 108.800 -0.248 0.000 2.160 235 G HA2 -0.251 3.690 3.960 -0.031 0.000 0.251 235 G HA3 -0.251 3.690 3.960 -0.031 0.000 0.251 235 G C 0.333 175.386 174.900 0.255 0.000 1.008 235 G CA 0.018 45.063 45.100 -0.092 0.000 0.724 235 G HN 0.949 nan 8.290 nan 0.000 0.514 236 F N -2.621 117.322 119.950 -0.012 0.000 3.071 236 F HA -0.191 4.319 4.527 -0.029 0.000 0.295 236 F C 1.140 177.022 175.800 0.135 0.000 0.919 236 F CA 0.986 59.027 58.000 0.067 0.000 1.050 236 F CB -1.747 37.287 39.000 0.058 0.000 1.040 236 F HN 0.419 nan 8.300 nan 0.000 0.692 237 L N -0.011 121.305 121.223 0.156 0.000 2.416 237 L HA 0.433 4.754 4.340 -0.031 0.000 0.262 237 L C 0.861 177.799 176.870 0.114 0.000 1.093 237 L CA -0.931 54.001 54.840 0.154 0.000 0.801 237 L CB 1.111 43.196 42.059 0.043 0.000 1.191 237 L HN 0.221 nan 8.230 nan 0.000 0.459 238 M N 2.287 121.872 119.600 -0.025 0.000 2.307 238 M HA 0.102 4.564 4.480 -0.031 0.000 0.346 238 M C -0.117 176.046 176.300 -0.228 0.000 1.552 238 M CA -0.081 54.996 55.300 -0.371 0.000 1.116 238 M CB 0.066 32.362 32.600 -0.506 0.000 1.889 238 M HN 0.370 nan 8.290 nan 0.000 0.460 239 K N 3.694 123.963 120.400 -0.219 0.000 2.604 239 K HA -0.189 4.112 4.320 -0.031 0.000 0.278 239 K C 0.642 177.171 176.600 -0.118 0.000 0.975 239 K CA 0.284 56.490 56.287 -0.135 0.000 1.066 239 K CB 0.301 32.728 32.500 -0.121 0.000 0.840 239 K HN 0.571 nan 8.250 nan 0.000 0.491 240 K N 2.662 123.013 120.400 -0.082 0.000 2.097 240 K HA -0.166 4.136 4.320 -0.031 0.000 0.206 240 K C 1.471 178.034 176.600 -0.062 0.000 1.049 240 K CA 1.613 57.860 56.287 -0.066 0.000 0.933 240 K CB 0.006 32.476 32.500 -0.050 0.000 0.717 240 K HN 0.464 nan 8.250 nan 0.000 0.442 241 E N -0.365 119.799 120.200 -0.061 0.000 2.051 241 E HA -0.126 4.205 4.350 -0.031 0.000 0.192 241 E C 1.950 178.514 176.600 -0.060 0.000 0.991 241 E CA 1.145 57.514 56.400 -0.051 0.000 0.799 241 E CB -0.430 29.244 29.700 -0.044 0.000 0.748 241 E HN -0.027 nan 8.360 nan 0.000 0.449 242 V N 1.214 121.076 119.914 -0.086 0.000 2.343 242 V HA -0.298 3.803 4.120 -0.031 0.000 0.247 242 V C 2.315 178.350 176.094 -0.099 0.000 1.051 242 V CA 1.924 64.161 62.300 -0.104 0.000 1.036 242 V CB -0.608 31.111 31.823 -0.174 0.000 0.654 242 V HN 0.277 nan 8.190 nan 0.000 0.451 243 Q N -0.349 119.387 119.800 -0.106 0.000 2.061 243 Q HA -0.245 4.076 4.340 -0.031 0.000 0.204 243 Q C 2.105 178.072 176.000 -0.055 0.000 0.984 243 Q CA 1.923 57.676 55.803 -0.085 0.000 0.846 243 Q CB -0.291 28.400 28.738 -0.078 0.000 0.902 243 Q HN 0.671 nan 8.270 nan 0.000 0.421 244 D N 0.472 120.843 120.400 -0.048 0.000 2.084 244 D HA -0.168 4.453 4.640 -0.031 0.000 0.196 244 D C 1.669 177.951 176.300 -0.030 0.000 0.985 244 D CA 0.984 54.963 54.000 -0.035 0.000 0.826 244 D CB -0.313 40.468 40.800 -0.031 0.000 0.978 244 D HN 0.309 nan 8.370 nan 0.000 0.456 245 E N 0.580 120.761 120.200 -0.032 0.000 2.160 245 E HA -0.192 4.139 4.350 -0.031 0.000 0.195 245 E C 1.443 178.032 176.600 -0.019 0.000 0.991 245 E CA 0.870 57.256 56.400 -0.023 0.000 0.810 245 E CB 0.224 29.910 29.700 -0.023 0.000 0.742 245 E HN 0.121 nan 8.360 nan 0.000 0.466 246 E N 0.324 120.509 120.200 -0.024 0.000 2.358 246 E HA -0.084 4.247 4.350 -0.031 0.000 0.195 246 E C 1.626 178.220 176.600 -0.009 0.000 1.010 246 E CA 0.383 56.776 56.400 -0.013 0.000 0.856 246 E CB 0.119 29.807 29.700 -0.019 0.000 0.795 246 E HN 0.334 nan 8.360 nan 0.000 0.504 247 K N 0.793 121.183 120.400 -0.017 0.000 2.280 247 K HA -0.062 4.239 4.320 -0.031 0.000 0.202 247 K C 1.282 177.871 176.600 -0.019 0.000 1.047 247 K CA 0.680 56.957 56.287 -0.017 0.000 0.942 247 K CB 0.004 32.492 32.500 -0.019 0.000 0.739 247 K HN 0.033 nan 8.250 nan 0.000 0.457 248 N N 0.964 119.655 118.700 -0.016 0.000 2.398 248 N HA -0.024 4.698 4.740 -0.031 0.000 0.188 248 N C -0.203 175.296 175.510 -0.018 0.000 1.122 248 N CA 0.540 53.579 53.050 -0.018 0.000 0.866 248 N CB 0.311 38.791 38.487 -0.012 0.000 0.970 248 N HN 0.064 nan 8.380 nan 0.000 0.462 249 K N 1.346 121.741 120.400 -0.009 0.000 2.258 249 K HA 0.090 4.391 4.320 -0.031 0.000 0.284 249 K C 1.070 177.642 176.600 -0.046 0.000 1.051 249 K CA -0.155 56.135 56.287 0.004 0.000 0.923 249 K CB 2.101 34.627 32.500 0.043 0.000 1.046 249 K HN 0.037 nan 8.250 nan 0.000 0.474 250 K N 2.098 122.422 120.400 -0.126 0.000 2.148 250 K HA -0.008 4.293 4.320 -0.031 0.000 0.204 250 K C -0.249 176.085 176.600 -0.443 0.000 1.050 250 K CA 1.035 57.115 56.287 -0.345 0.000 0.942 250 K CB 0.195 32.360 32.500 -0.559 0.000 0.724 250 K HN 0.312 nan 8.250 nan 0.000 0.446 251 F N 0.323 120.273 119.950 -0.000 0.000 2.425 251 F HA 0.405 4.912 4.527 -0.032 0.000 0.331 251 F C 1.162 176.978 175.800 0.026 0.000 1.085 251 F CA -0.820 57.186 58.000 0.009 0.000 1.028 251 F CB 1.290 40.289 39.000 -0.001 0.000 1.177 251 F HN -0.034 nan 8.300 nan 0.000 0.487 252 G N 1.562 110.507 108.800 0.242 0.000 2.553 252 G HA2 0.324 4.265 3.960 -0.031 0.000 0.278 252 G HA3 0.324 4.265 3.960 -0.031 0.000 0.278 252 G C 0.717 175.739 174.900 0.203 0.000 1.349 252 G CA -0.519 44.694 45.100 0.189 0.000 1.037 252 G HN 0.661 nan 8.290 nan 0.000 0.508 253 L N -0.471 120.885 121.223 0.222 0.000 2.121 253 L HA 0.197 4.518 4.340 -0.031 0.000 0.200 253 L C 1.557 178.651 176.870 0.374 0.000 1.077 253 L CA 1.158 56.185 54.840 0.312 0.000 0.766 253 L CB -0.488 41.793 42.059 0.372 0.000 0.931 253 L HN 0.616 nan 8.230 nan 0.000 0.452 254 S N -2.692 113.192 115.700 0.308 0.000 2.732 254 S HA 0.359 4.810 4.470 -0.031 0.000 0.293 254 S C 0.671 175.244 174.600 -0.045 0.000 1.159 254 S CA -0.699 57.637 58.200 0.226 0.000 0.847 254 S CB 1.696 65.137 63.200 0.401 0.000 1.169 254 S HN -0.158 nan 8.310 nan 0.000 0.501 255 V N 1.310 121.128 119.914 -0.159 0.000 2.252 255 V HA -0.112 3.990 4.120 -0.031 0.000 0.249 255 V C 2.681 178.302 176.094 -0.789 0.000 1.056 255 V CA 2.684 64.781 62.300 -0.337 0.000 1.022 255 V CB -1.654 30.060 31.823 -0.182 0.000 0.641 255 V HN 1.051 nan 8.190 nan 0.000 0.445 256 G N -1.362 106.235 108.800 -2.005 0.000 2.403 256 G HA2 -0.179 3.762 3.960 -0.031 0.000 0.216 256 G HA3 -0.179 3.762 3.960 -0.031 0.000 0.216 256 G C 0.886 175.325 174.900 -0.767 0.000 1.154 256 G CA 0.335 44.400 45.100 -1.725 0.000 0.784 256 G HN 0.685 nan 8.290 nan 0.000 0.538 257 H N 0.015 118.854 119.070 -0.384 0.000 2.557 257 H HA 0.210 4.748 4.556 -0.029 0.000 0.236 257 H C 1.406 176.674 175.328 -0.101 0.000 1.676 257 H CA -0.330 55.635 56.048 -0.138 0.000 1.197 257 H CB 0.184 30.015 29.762 0.116 0.000 1.604 257 H HN 0.616 nan 8.280 nan 0.000 0.509 258 H N -0.545 118.535 119.070 0.016 0.000 2.529 258 H HA 0.004 4.540 4.556 -0.033 0.000 0.277 258 H C 1.200 176.549 175.328 0.035 0.000 0.999 258 H CA 0.235 56.291 56.048 0.015 0.000 1.256 258 H CB -0.094 29.643 29.762 -0.041 0.000 1.402 258 H HN 0.377 nan 8.280 nan 0.000 0.566 259 L N -0.172 121.151 121.223 0.166 0.000 4.179 259 L HA -0.270 4.051 4.340 -0.031 0.000 0.418 259 L C 1.439 178.449 176.870 0.234 0.000 1.168 259 L CA 0.697 55.633 54.840 0.160 0.000 0.972 259 L CB -1.837 40.275 42.059 0.087 0.000 2.005 259 L HN 0.864 nan 8.230 nan 0.000 0.935 260 G N -0.963 108.127 108.800 0.483 0.000 2.153 260 G HA2 -0.308 3.633 3.960 -0.031 0.000 0.252 260 G HA3 -0.308 3.633 3.960 -0.031 0.000 0.252 260 G C 0.483 175.390 174.900 0.012 0.000 0.994 260 G CA 1.196 46.371 45.100 0.126 0.000 0.698 260 G HN 0.531 nan 8.290 nan 0.000 0.521 261 K N -0.497 119.930 120.400 0.044 0.000 2.415 261 K HA 0.661 4.963 4.320 -0.031 0.000 0.275 261 K C 0.318 176.906 176.600 -0.021 0.000 1.019 261 K CA -0.456 55.825 56.287 -0.010 0.000 1.173 261 K CB 0.477 32.978 32.500 0.001 0.000 1.602 261 K HN 0.051 nan 8.250 nan 0.000 0.717 262 S N 1.247 116.933 115.700 -0.023 0.000 2.465 262 S HA 0.280 4.732 4.470 -0.031 0.000 0.279 262 S C 0.138 174.870 174.600 0.220 0.000 1.201 262 S CA -0.562 57.668 58.200 0.049 0.000 1.053 262 S CB -0.116 63.061 63.200 -0.039 0.000 0.953 262 S HN 0.248 nan 8.310 nan 0.000 0.488 263 I N 4.893 125.557 120.570 0.156 0.000 2.618 263 I HA 0.114 4.265 4.170 -0.031 0.000 0.284 263 I C -2.087 174.137 176.117 0.178 0.000 1.146 263 I CA -1.765 59.628 61.300 0.155 0.000 1.425 263 I CB 0.015 38.064 38.000 0.082 0.000 1.383 263 I HN 0.297 nan 8.210 nan 0.000 0.562 264 P HA 0.033 nan 4.420 nan 0.000 0.267 264 P C -0.393 176.881 177.300 -0.044 0.000 1.209 264 P CA -0.096 62.963 63.100 -0.068 0.000 0.763 264 P CB 0.268 31.909 31.700 -0.098 0.000 0.816 265 T N 3.993 118.496 114.554 -0.085 0.000 2.891 265 T HA -0.085 4.246 4.350 -0.031 0.000 0.296 265 T C 0.468 175.157 174.700 -0.019 0.000 1.025 265 T CA 0.602 62.682 62.100 -0.032 0.000 1.149 265 T CB -0.540 68.299 68.868 -0.048 0.000 1.007 265 T HN 0.561 nan 8.240 nan 0.000 0.528 266 D N 1.965 122.378 120.400 0.021 0.000 2.701 266 D HA -0.193 4.428 4.640 -0.031 0.000 0.235 266 D C 1.091 177.407 176.300 0.025 0.000 1.155 266 D CA 0.587 54.607 54.000 0.034 0.000 0.649 266 D CB -1.057 39.759 40.800 0.026 0.000 1.050 266 D HN 0.726 nan 8.370 nan 0.000 0.425 267 N N 0.141 118.865 118.700 0.040 0.000 2.272 267 N HA -0.190 4.532 4.740 -0.031 0.000 0.185 267 N C 1.299 176.823 175.510 0.024 0.000 1.014 267 N CA 1.369 54.446 53.050 0.046 0.000 0.870 267 N CB 0.228 38.777 38.487 0.102 0.000 0.975 267 N HN 0.201 nan 8.380 nan 0.000 0.433 268 Q N -0.870 118.973 119.800 0.071 0.000 2.247 268 Q HA 0.268 4.590 4.340 -0.031 0.000 0.211 268 Q C 1.081 177.110 176.000 0.048 0.000 0.861 268 Q CA 0.079 55.925 55.803 0.072 0.000 0.949 268 Q CB 0.971 29.824 28.738 0.192 0.000 1.115 268 Q HN 0.538 nan 8.270 nan 0.000 0.507 269 I N -0.705 119.888 120.570 0.038 0.000 3.883 269 I HA 0.077 4.229 4.170 -0.031 0.000 0.305 269 I C 0.189 176.315 176.117 0.016 0.000 1.247 269 I CA 0.368 61.687 61.300 0.031 0.000 1.350 269 I CB 0.615 38.647 38.000 0.054 0.000 1.194 269 I HN -0.210 nan 8.210 nan 0.000 0.441 270 K N 1.808 122.213 120.400 0.008 0.000 2.316 270 K HA 0.651 4.952 4.320 -0.031 0.000 0.251 270 K C -0.784 175.808 176.600 -0.014 0.000 0.934 270 K CA -0.491 55.797 56.287 0.001 0.000 0.802 270 K CB 2.505 35.007 32.500 0.002 0.000 1.171 270 K HN -0.051 nan 8.250 nan 0.000 0.426 271 A N 2.507 125.321 122.820 -0.009 0.000 2.340 271 A HA 0.345 4.646 4.320 -0.031 0.000 0.268 271 A C 0.045 177.619 177.584 -0.015 0.000 1.100 271 A CA -0.469 51.561 52.037 -0.011 0.000 0.803 271 A CB 0.214 19.214 19.000 0.000 0.000 1.043 271 A HN 0.647 nan 8.150 nan 0.000 0.488 272 R N 1.277 121.767 120.500 -0.017 0.000 2.486 272 R HA -0.052 4.269 4.340 -0.031 0.000 0.304 272 R C 0.664 176.944 176.300 -0.034 0.000 0.913 272 R CA 0.534 56.607 56.100 -0.045 0.000 1.124 272 R CB 0.213 30.478 30.300 -0.060 0.000 0.891 272 R HN 0.790 nan 8.270 nan 0.000 0.410 273 K N 0.000 120.373 120.400 -0.045 0.000 2.780 273 K HA 0.000 4.301 4.320 -0.031 0.000 0.191 273 K CA 0.000 56.268 56.287 -0.031 0.000 0.838 273 K CB 0.000 32.478 32.500 -0.037 0.000 1.064 273 K HN 0.000 nan 8.250 nan 0.000 0.543