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 3ile_1_A DATA FIRST_RESID 6 DATA SEQUENCE VVEYEVVSKN LTSKMSHELL FSVKKRWFVK PFRHDRQLGK LHYKLLPGNY DATA SEQUENCE IKFGLYVLKN QDYARFEIAW VHVDKDGKIE ARTVYSIETY WHIFIDIEND DATA SEQUENCE LNCPYVLAKF IEMRPEFHKT AWVEESNYSI AEDDIQMVES IKRYLERKI 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 6 V HA 0.000 nan 4.120 nan 0.000 0.244 6 V C 0.000 176.100 176.094 0.010 0.000 1.182 6 V CA 0.000 62.307 62.300 0.012 0.000 1.235 6 V CB 0.000 31.821 31.823 -0.003 0.000 1.184 7 V N 0.257 120.183 119.914 0.020 0.000 2.817 7 V HA 0.436 4.560 4.120 0.006 0.000 0.303 7 V C -0.621 175.519 176.094 0.076 0.000 1.151 7 V CA -0.711 61.611 62.300 0.035 0.000 0.929 7 V CB 1.912 33.754 31.823 0.031 0.000 1.030 7 V HN 0.912 nan 8.190 nan 0.000 0.427 8 E N 2.394 122.652 120.200 0.098 0.000 2.338 8 E HA 0.468 4.822 4.350 0.006 0.000 0.272 8 E C -1.555 175.211 176.600 0.277 0.000 1.029 8 E CA -0.125 56.385 56.400 0.183 0.000 0.872 8 E CB 1.380 31.168 29.700 0.146 0.000 1.015 8 E HN 0.600 nan 8.360 nan 0.000 0.417 9 Y N 1.324 121.740 120.300 0.194 0.000 2.609 9 Y HA 0.362 4.916 4.550 0.007 0.000 0.342 9 Y C -1.289 174.768 175.900 0.261 0.000 1.058 9 Y CA -0.983 57.213 58.100 0.159 0.000 1.055 9 Y CB 1.930 40.417 38.460 0.045 0.000 1.292 9 Y HN 0.475 nan 8.280 nan 0.000 0.476 10 E N 3.300 123.019 120.200 -0.801 0.000 2.263 10 E HA 0.590 4.944 4.350 0.006 0.000 0.268 10 E C -1.826 174.441 176.600 -0.555 0.000 0.884 10 E CA -0.827 55.312 56.400 -0.436 0.000 0.766 10 E CB 1.892 31.473 29.700 -0.197 0.000 1.196 10 E HN 0.642 nan 8.360 nan 0.000 0.416 11 V N 0.929 120.734 119.914 -0.181 0.000 3.155 11 V HA 0.701 4.825 4.120 0.006 0.000 0.313 11 V C -0.912 175.178 176.094 -0.008 0.000 1.162 11 V CA -0.690 61.586 62.300 -0.039 0.000 1.048 11 V CB 1.852 33.758 31.823 0.138 0.000 1.092 11 V HN 0.389 nan 8.190 nan 0.000 0.447 12 V N 1.814 121.767 119.914 0.066 0.000 2.472 12 V HA 0.724 4.847 4.120 0.006 0.000 0.290 12 V C 0.152 176.315 176.094 0.116 0.000 1.037 12 V CA 0.280 62.624 62.300 0.073 0.000 0.908 12 V CB 1.301 33.187 31.823 0.106 0.000 0.985 12 V HN 1.117 nan 8.190 nan 0.000 0.454 13 S N 5.184 120.931 115.700 0.078 0.000 2.673 13 S HA 0.599 5.073 4.470 0.006 0.000 0.256 13 S C -1.026 173.600 174.600 0.044 0.000 1.141 13 S CA -0.837 57.421 58.200 0.097 0.000 1.109 13 S CB 0.225 63.481 63.200 0.094 0.000 1.101 13 S HN 0.886 nan 8.310 nan 0.000 0.471 14 K N 2.025 122.452 120.400 0.046 0.000 2.543 14 K HA 0.519 4.843 4.320 0.006 0.000 0.255 14 K C -1.546 175.075 176.600 0.035 0.000 0.934 14 K CA -1.043 55.262 56.287 0.030 0.000 0.810 14 K CB 1.190 33.706 32.500 0.027 0.000 1.315 14 K HN 0.257 nan 8.250 nan 0.000 0.433 15 N N 3.503 122.232 118.700 0.049 0.000 2.664 15 N HA 0.324 5.067 4.740 0.006 0.000 0.257 15 N C -1.240 174.384 175.510 0.191 0.000 1.108 15 N CA -0.497 52.607 53.050 0.089 0.000 0.822 15 N CB 0.569 39.103 38.487 0.079 0.000 1.199 15 N HN 0.702 nan 8.380 nan 0.000 0.529 16 L N 0.159 121.509 121.223 0.212 0.000 2.657 16 L HA 0.497 4.841 4.340 0.006 0.000 0.240 16 L C 1.800 178.921 176.870 0.419 0.000 1.151 16 L CA -0.768 54.268 54.840 0.326 0.000 0.831 16 L CB 0.028 42.223 42.059 0.226 0.000 1.539 16 L HN 0.267 nan 8.230 nan 0.000 0.511 17 T N -0.958 113.844 114.554 0.414 0.000 2.674 17 T HA -0.160 4.194 4.350 0.006 0.000 0.265 17 T C 1.778 176.526 174.700 0.080 0.000 1.039 17 T CA 1.976 64.199 62.100 0.205 0.000 1.150 17 T CB -0.228 68.745 68.868 0.176 0.000 0.864 17 T HN 0.766 nan 8.240 nan 0.000 0.427 18 S N 1.463 117.213 115.700 0.083 0.000 2.441 18 S HA 0.140 4.614 4.470 0.006 0.000 0.224 18 S C 0.746 175.357 174.600 0.019 0.000 1.043 18 S CA -0.127 58.097 58.200 0.041 0.000 0.948 18 S CB -0.116 63.108 63.200 0.040 0.000 0.810 18 S HN 0.733 nan 8.310 nan 0.000 0.504 19 K N 0.043 120.460 120.400 0.029 0.000 2.433 19 K HA 0.724 5.048 4.320 0.006 0.000 0.252 19 K C -1.309 175.286 176.600 -0.009 0.000 1.015 19 K CA -1.166 55.120 56.287 -0.001 0.000 0.860 19 K CB 1.724 34.239 32.500 0.025 0.000 1.359 19 K HN 0.191 nan 8.250 nan 0.000 0.452 20 M N 1.548 121.118 119.600 -0.051 0.000 2.238 20 M HA 0.279 4.763 4.480 0.006 0.000 0.278 20 M C -1.888 174.412 176.300 -0.000 0.000 1.040 20 M CA -0.277 54.993 55.300 -0.051 0.000 0.969 20 M CB 2.418 34.921 32.600 -0.162 0.000 1.694 20 M HN 0.742 nan 8.290 nan 0.000 0.472 21 S N 3.487 119.230 115.700 0.071 0.000 2.498 21 S HA 0.412 4.886 4.470 0.006 0.000 0.324 21 S C -1.169 173.508 174.600 0.128 0.000 1.071 21 S CA -0.435 57.859 58.200 0.156 0.000 1.113 21 S CB 0.471 63.809 63.200 0.230 0.000 0.976 21 S HN 0.702 nan 8.310 nan 0.000 0.462 22 H N 2.339 121.353 119.070 -0.093 0.000 2.792 22 H HA 0.447 5.007 4.556 0.007 0.000 0.298 22 H C -0.810 174.562 175.328 0.073 0.000 1.042 22 H CA -0.539 55.477 56.048 -0.053 0.000 1.300 22 H CB 0.289 29.951 29.762 -0.167 0.000 1.431 22 H HN 0.560 nan 8.280 nan 0.000 0.496 23 E N 5.186 125.500 120.200 0.191 0.000 2.199 23 E HA 0.412 4.766 4.350 0.006 0.000 0.265 23 E C -0.829 175.934 176.600 0.272 0.000 0.882 23 E CA -0.801 55.705 56.400 0.176 0.000 0.759 23 E CB 2.317 32.131 29.700 0.190 0.000 1.148 23 E HN 0.489 nan 8.360 nan 0.000 0.412 24 L N 3.338 124.739 121.223 0.296 0.000 2.370 24 L HA 0.577 4.921 4.340 0.006 0.000 0.266 24 L C -0.988 176.049 176.870 0.278 0.000 1.002 24 L CA -0.979 54.068 54.840 0.346 0.000 0.818 24 L CB 1.882 44.167 42.059 0.377 0.000 1.325 24 L HN 0.363 nan 8.230 nan 0.000 0.418 25 L N 1.681 123.041 121.223 0.228 0.000 2.346 25 L HA 0.539 4.882 4.340 0.006 0.000 0.276 25 L C -1.235 175.769 176.870 0.224 0.000 1.006 25 L CA -0.287 54.576 54.840 0.038 0.000 0.817 25 L CB 1.885 43.671 42.059 -0.455 0.000 1.272 25 L HN 0.424 nan 8.230 nan 0.000 0.421 26 F N 3.268 123.271 119.950 0.089 0.000 2.450 26 F HA 0.499 5.030 4.527 0.006 0.000 0.332 26 F C 0.114 175.958 175.800 0.074 0.000 1.093 26 F CA -0.254 57.766 58.000 0.034 0.000 1.003 26 F CB 1.826 40.839 39.000 0.022 0.000 1.151 26 F HN 0.426 nan 8.300 nan 0.000 0.474 27 S N 4.320 119.915 115.700 -0.174 0.000 2.438 27 S HA 0.300 4.773 4.470 0.006 0.000 0.293 27 S C 0.694 175.226 174.600 -0.113 0.000 1.141 27 S CA -0.755 57.407 58.200 -0.063 0.000 1.080 27 S CB 1.100 64.310 63.200 0.017 0.000 0.978 27 S HN 0.623 nan 8.310 nan 0.000 0.479 28 V N 6.550 126.371 119.914 -0.154 0.000 2.358 28 V HA -0.112 4.011 4.120 0.006 0.000 0.246 28 V C 2.570 178.656 176.094 -0.013 0.000 1.047 28 V CA 1.925 64.220 62.300 -0.009 0.000 1.035 28 V CB -0.591 31.120 31.823 -0.187 0.000 0.658 28 V HN 0.880 nan 8.190 nan 0.000 0.452 29 K N 0.311 120.633 120.400 -0.131 0.000 1.984 29 K HA -0.169 4.154 4.320 0.006 0.000 0.209 29 K C 2.172 178.750 176.600 -0.036 0.000 1.046 29 K CA 1.506 57.749 56.287 -0.074 0.000 0.934 29 K CB -0.143 32.295 32.500 -0.104 0.000 0.717 29 K HN 0.332 nan 8.250 nan 0.000 0.438 30 K N 0.340 120.708 120.400 -0.053 0.000 2.442 30 K HA -0.038 4.286 4.320 0.006 0.000 0.198 30 K C 0.313 176.893 176.600 -0.033 0.000 1.042 30 K CA 0.341 56.616 56.287 -0.020 0.000 0.958 30 K CB 0.011 32.527 32.500 0.026 0.000 0.766 30 K HN 0.199 nan 8.250 nan 0.000 0.474 31 R N -1.065 119.391 120.500 -0.075 0.000 3.627 31 R HA -0.214 4.129 4.340 0.006 0.000 0.281 31 R C -0.958 175.268 176.300 -0.123 0.000 1.140 31 R CA 1.059 57.170 56.100 0.019 0.000 0.761 31 R CB -1.342 29.034 30.300 0.127 0.000 1.181 31 R HN 0.417 nan 8.270 nan 0.000 0.472 32 W N -1.381 119.379 121.300 -0.900 0.000 2.895 32 W HA 0.425 5.088 4.660 0.006 0.000 0.377 32 W C -0.879 175.039 176.519 -1.002 0.000 1.191 32 W CA -0.995 55.836 57.345 -0.856 0.000 1.179 32 W CB 0.501 29.849 29.460 -0.188 0.000 1.469 32 W HN -0.102 nan 8.180 nan 0.000 0.577 33 F N 2.064 121.149 119.950 -1.442 0.000 2.496 33 F HA 0.341 4.873 4.527 0.007 0.000 0.344 33 F C 0.776 176.382 175.800 -0.323 0.000 1.155 33 F CA -0.109 57.279 58.000 -1.020 0.000 1.302 33 F CB -0.031 38.215 39.000 -1.257 0.000 1.159 33 F HN -0.111 nan 8.300 nan 0.000 0.595 34 V N 2.281 122.314 119.914 0.199 0.000 2.461 34 V HA 0.099 4.223 4.120 0.006 0.000 0.275 34 V C 0.099 176.486 176.094 0.489 0.000 1.047 34 V CA -1.032 61.503 62.300 0.393 0.000 0.955 34 V CB 1.024 33.059 31.823 0.352 0.000 0.988 34 V HN 0.552 nan 8.190 nan 0.000 0.471 35 K N 8.407 129.067 120.400 0.434 0.000 2.395 35 K HA 0.159 4.483 4.320 0.006 0.000 0.283 35 K C -2.469 174.281 176.600 0.251 0.000 1.068 35 K CA -0.718 55.765 56.287 0.326 0.000 1.039 35 K CB 0.224 32.901 32.500 0.295 0.000 0.924 35 K HN 0.388 nan 8.250 nan 0.000 0.468 36 P HA 0.125 nan 4.420 nan 0.000 0.284 36 P C -0.227 177.131 177.300 0.096 0.000 1.253 36 P CA -0.541 62.466 63.100 -0.155 0.000 0.800 36 P CB 0.497 31.949 31.700 -0.413 0.000 0.961 37 F N 1.962 121.931 119.950 0.031 0.000 2.367 37 F HA 0.262 4.794 4.527 0.007 0.000 0.298 37 F C 0.683 176.541 175.800 0.097 0.000 1.094 37 F CA 0.333 58.387 58.000 0.090 0.000 1.409 37 F CB 0.218 39.266 39.000 0.080 0.000 1.064 37 F HN 0.165 nan 8.300 nan 0.000 0.528 38 R N 0.576 120.664 120.500 -0.687 0.000 2.680 38 R HA 0.238 4.582 4.340 0.006 0.000 0.269 38 R C -1.610 174.567 176.300 -0.204 0.000 1.026 38 R CA -0.760 55.069 56.100 -0.452 0.000 0.889 38 R CB 1.197 31.100 30.300 -0.662 0.000 1.241 38 R HN 0.392 nan 8.270 nan 0.000 0.463 39 H N 0.339 119.300 119.070 -0.180 0.000 2.637 39 H HA 0.392 4.951 4.556 0.006 0.000 0.363 39 H C -1.519 173.747 175.328 -0.104 0.000 1.131 39 H CA -0.882 55.071 56.048 -0.159 0.000 1.183 39 H CB 2.317 32.002 29.762 -0.128 0.000 1.637 39 H HN 0.472 nan 8.280 nan 0.000 0.531 40 D N 2.216 122.569 120.400 -0.078 0.000 2.462 40 D HA 0.226 4.870 4.640 0.006 0.000 0.249 40 D C 0.975 177.247 176.300 -0.048 0.000 1.117 40 D CA -0.495 53.459 54.000 -0.077 0.000 0.900 40 D CB 0.729 41.531 40.800 0.003 0.000 1.039 40 D HN 0.590 nan 8.370 nan 0.000 0.516 41 R N 1.211 121.683 120.500 -0.047 0.000 2.105 41 R HA -0.139 4.205 4.340 0.006 0.000 0.239 41 R C 1.774 178.032 176.300 -0.070 0.000 1.135 41 R CA 1.291 57.374 56.100 -0.028 0.000 0.967 41 R CB 0.253 30.536 30.300 -0.029 0.000 0.861 41 R HN 0.487 nan 8.270 nan 0.000 0.442 42 Q N 0.318 120.071 119.800 -0.079 0.000 1.993 42 Q HA -0.124 4.220 4.340 0.006 0.000 0.202 42 Q C 1.944 177.897 176.000 -0.078 0.000 0.984 42 Q CA 1.390 57.142 55.803 -0.086 0.000 0.837 42 Q CB -0.084 28.610 28.738 -0.074 0.000 0.902 42 Q HN 0.387 nan 8.270 nan 0.000 0.423 43 L N -0.337 120.855 121.223 -0.052 0.000 2.628 43 L HA 0.262 4.606 4.340 0.006 0.000 0.229 43 L C 0.537 177.384 176.870 -0.039 0.000 1.137 43 L CA 0.102 54.918 54.840 -0.040 0.000 0.909 43 L CB -0.139 41.911 42.059 -0.015 0.000 1.137 43 L HN 0.289 nan 8.230 nan 0.000 0.470 44 G N 1.789 110.562 108.800 -0.045 0.000 2.392 44 G HA2 -0.265 3.699 3.960 0.006 0.000 0.290 44 G HA3 -0.265 3.699 3.960 0.006 0.000 0.290 44 G C -0.238 174.637 174.900 -0.043 0.000 1.032 44 G CA 0.179 45.259 45.100 -0.032 0.000 1.269 44 G HN 0.426 nan 8.290 nan 0.000 0.511 45 K N -0.447 119.899 120.400 -0.091 0.000 2.527 45 K HA 0.652 4.976 4.320 0.006 0.000 0.260 45 K C -0.189 176.210 176.600 -0.334 0.000 0.937 45 K CA -0.945 55.220 56.287 -0.203 0.000 0.826 45 K CB 1.908 34.230 32.500 -0.297 0.000 1.359 45 K HN 0.184 nan 8.250 nan 0.000 0.434 46 L N 2.918 123.940 121.223 -0.335 0.000 2.329 46 L HA 0.484 4.828 4.340 0.006 0.000 0.279 46 L C -0.596 175.961 176.870 -0.522 0.000 1.014 46 L CA -0.965 53.662 54.840 -0.355 0.000 0.814 46 L CB 1.199 43.189 42.059 -0.115 0.000 1.257 46 L HN 0.474 nan 8.230 nan 0.000 0.424 47 H N 2.783 121.671 119.070 -0.303 0.000 2.505 47 H HA 0.416 4.976 4.556 0.006 0.000 0.338 47 H C -1.312 173.909 175.328 -0.179 0.000 1.057 47 H CA -0.456 55.445 56.048 -0.246 0.000 1.202 47 H CB 1.609 31.044 29.762 -0.546 0.000 1.466 47 H HN 0.378 nan 8.280 nan 0.000 0.499 48 Y N 0.983 121.526 120.300 0.405 0.000 2.485 48 Y HA 0.300 4.854 4.550 0.007 0.000 0.345 48 Y C 0.369 176.515 175.900 0.411 0.000 0.998 48 Y CA -0.720 57.622 58.100 0.403 0.000 1.059 48 Y CB 2.073 40.678 38.460 0.242 0.000 1.234 48 Y HN 0.315 nan 8.280 nan 0.000 0.461 49 K N 4.063 124.739 120.400 0.460 0.000 2.449 49 K HA 0.484 4.808 4.320 0.006 0.000 0.257 49 K C -1.509 175.189 176.600 0.162 0.000 0.989 49 K CA -0.303 56.095 56.287 0.184 0.000 0.916 49 K CB 0.797 33.276 32.500 -0.035 0.000 1.136 49 K HN 0.532 nan 8.250 nan 0.000 0.439 50 L N 5.121 126.392 121.223 0.079 0.000 2.272 50 L HA 0.392 4.735 4.340 0.006 0.000 0.289 50 L C 0.057 176.965 176.870 0.064 0.000 1.032 50 L CA -0.960 53.865 54.840 -0.026 0.000 0.810 50 L CB 0.929 42.791 42.059 -0.329 0.000 1.205 50 L HN 0.415 nan 8.230 nan 0.000 0.422 51 L N 5.122 126.442 121.223 0.161 0.000 2.540 51 L HA 0.078 4.422 4.340 0.006 0.000 0.276 51 L C -1.887 175.087 176.870 0.173 0.000 1.212 51 L CA -1.575 53.350 54.840 0.142 0.000 0.893 51 L CB -0.085 42.059 42.059 0.142 0.000 1.138 51 L HN 0.284 nan 8.230 nan 0.000 0.491 52 P HA 0.036 nan 4.420 nan 0.000 0.258 52 P C 0.166 177.497 177.300 0.052 0.000 1.172 52 P CA 0.540 63.672 63.100 0.054 0.000 0.762 52 P CB 0.620 32.324 31.700 0.006 0.000 0.764 53 G N 2.886 111.711 108.800 0.043 0.000 2.356 53 G HA2 0.165 4.129 3.960 0.006 0.000 0.281 53 G HA3 0.165 4.129 3.960 0.006 0.000 0.281 53 G C -1.564 173.254 174.900 -0.137 0.000 1.246 53 G CA -0.775 44.281 45.100 -0.073 0.000 0.889 53 G HN 0.404 nan 8.290 nan 0.000 0.486 54 N N -0.565 117.946 118.700 -0.314 0.000 2.430 54 N HA 0.695 5.438 4.740 0.006 0.000 0.292 54 N C -1.701 173.285 175.510 -0.873 0.000 1.051 54 N CA -0.226 52.581 53.050 -0.405 0.000 0.917 54 N CB 1.625 40.028 38.487 -0.140 0.000 1.164 54 N HN 0.442 nan 8.380 nan 0.000 0.484 55 Y N 0.647 120.551 120.300 -0.660 0.000 2.470 55 Y HA 0.460 5.014 4.550 0.007 0.000 0.341 55 Y C -0.616 174.877 175.900 -0.679 0.000 1.021 55 Y CA -0.781 57.007 58.100 -0.520 0.000 1.025 55 Y CB 1.275 39.500 38.460 -0.393 0.000 1.266 55 Y HN 0.310 nan 8.280 nan 0.000 0.448 56 I N 3.631 124.003 120.570 -0.329 0.000 2.331 56 I HA 0.274 4.448 4.170 0.006 0.000 0.292 56 I C -0.215 175.703 176.117 -0.331 0.000 0.998 56 I CA -0.526 60.510 61.300 -0.439 0.000 1.267 56 I CB 1.073 38.701 38.000 -0.620 0.000 1.386 56 I HN 0.411 nan 8.210 nan 0.000 0.476 57 K N 6.909 127.103 120.400 -0.343 0.000 2.211 57 K HA 0.411 4.735 4.320 0.006 0.000 0.275 57 K C -1.400 174.965 176.600 -0.392 0.000 1.024 57 K CA -0.444 55.712 56.287 -0.219 0.000 0.887 57 K CB 0.693 33.148 32.500 -0.074 0.000 1.084 57 K HN 0.307 nan 8.250 nan 0.000 0.463 58 F N 2.175 121.967 119.950 -0.263 0.000 2.391 58 F HA 0.330 4.861 4.527 0.006 0.000 0.359 58 F C 0.956 176.497 175.800 -0.432 0.000 1.122 58 F CA -0.338 57.337 58.000 -0.542 0.000 1.120 58 F CB 1.773 40.081 39.000 -1.152 0.000 1.142 58 F HN 0.605 nan 8.300 nan 0.000 0.483 59 G N 4.153 112.862 108.800 -0.152 0.000 2.368 59 G HA2 0.569 4.533 3.960 0.006 0.000 0.320 59 G HA3 0.569 4.533 3.960 0.006 0.000 0.320 59 G C -1.903 172.846 174.900 -0.252 0.000 1.158 59 G CA -0.470 44.502 45.100 -0.212 0.000 0.912 59 G HN 0.493 nan 8.290 nan 0.000 0.456 60 L N 2.727 123.688 121.223 -0.437 0.000 2.372 60 L HA 0.661 5.005 4.340 0.006 0.000 0.274 60 L C -1.720 174.766 176.870 -0.641 0.000 0.988 60 L CA -1.307 53.333 54.840 -0.334 0.000 0.833 60 L CB 1.149 43.172 42.059 -0.060 0.000 1.236 60 L HN 0.496 nan 8.230 nan 0.000 0.410 61 Y N 4.386 124.670 120.300 -0.027 0.000 2.331 61 Y HA 0.715 5.269 4.550 0.006 0.000 0.334 61 Y C -0.404 175.436 175.900 -0.099 0.000 0.960 61 Y CA -1.062 57.021 58.100 -0.027 0.000 1.130 61 Y CB 2.041 40.524 38.460 0.039 0.000 1.164 61 Y HN 0.245 nan 8.280 nan 0.000 0.458 62 V N 5.464 125.355 119.914 -0.038 0.000 2.447 62 V HA 0.334 4.458 4.120 0.006 0.000 0.292 62 V C -0.566 175.479 176.094 -0.081 0.000 1.021 62 V CA -0.896 61.286 62.300 -0.196 0.000 0.850 62 V CB 1.679 33.047 31.823 -0.757 0.000 1.005 62 V HN 0.614 nan 8.190 nan 0.000 0.426 63 L N 5.537 126.831 121.223 0.118 0.000 2.268 63 L HA 0.421 4.765 4.340 0.006 0.000 0.289 63 L C 1.348 178.252 176.870 0.057 0.000 1.064 63 L CA -0.304 54.587 54.840 0.085 0.000 0.824 63 L CB 0.647 42.766 42.059 0.100 0.000 1.202 63 L HN 0.629 nan 8.230 nan 0.000 0.433 64 K N 1.413 121.796 120.400 -0.028 0.000 2.001 64 K HA -0.094 4.230 4.320 0.006 0.000 0.208 64 K C 1.386 178.044 176.600 0.096 0.000 1.048 64 K CA 1.238 57.517 56.287 -0.013 0.000 0.932 64 K CB -0.031 32.440 32.500 -0.047 0.000 0.715 64 K HN 0.548 nan 8.250 nan 0.000 0.437 65 N N 1.162 119.903 118.700 0.068 0.000 2.348 65 N HA -0.142 4.602 4.740 0.006 0.000 0.185 65 N C 1.372 176.942 175.510 0.101 0.000 1.019 65 N CA 0.996 54.090 53.050 0.075 0.000 0.880 65 N CB -0.036 38.478 38.487 0.045 0.000 0.965 65 N HN 0.248 nan 8.380 nan 0.000 0.437 66 Q N 0.430 120.303 119.800 0.122 0.000 2.360 66 Q HA 0.013 4.357 4.340 0.006 0.000 0.202 66 Q C -0.295 175.863 176.000 0.263 0.000 0.915 66 Q CA -0.050 55.846 55.803 0.155 0.000 0.943 66 Q CB -0.033 28.764 28.738 0.097 0.000 1.064 66 Q HN 0.158 nan 8.270 nan 0.000 0.511 67 D N 0.149 120.723 120.400 0.290 0.000 2.733 67 D HA -0.256 4.387 4.640 0.006 0.000 0.232 67 D C -1.160 175.410 176.300 0.449 0.000 1.161 67 D CA 0.645 54.894 54.000 0.415 0.000 0.653 67 D CB -1.190 39.873 40.800 0.438 0.000 1.052 67 D HN 0.331 nan 8.370 nan 0.000 0.424 68 Y N -0.359 120.063 120.300 0.204 0.000 2.360 68 Y HA 0.578 5.132 4.550 0.006 0.000 0.337 68 Y C -0.448 175.517 175.900 0.108 0.000 1.039 68 Y CA -0.374 57.793 58.100 0.112 0.000 1.109 68 Y CB 1.412 39.899 38.460 0.045 0.000 1.201 68 Y HN 0.109 nan 8.280 nan 0.000 0.458 69 A N 7.042 129.540 122.820 -0.536 0.000 2.408 69 A HA 0.654 4.977 4.320 0.006 0.000 0.295 69 A C -1.418 175.792 177.584 -0.623 0.000 1.040 69 A CA -0.916 50.872 52.037 -0.414 0.000 0.707 69 A CB 1.170 20.167 19.000 -0.005 0.000 1.235 69 A HN 0.835 nan 8.150 nan 0.000 0.418 70 R N 2.275 122.539 120.500 -0.393 0.000 2.310 70 R HA 0.586 4.930 4.340 0.006 0.000 0.324 70 R C -1.715 174.661 176.300 0.127 0.000 0.955 70 R CA -0.440 55.589 56.100 -0.119 0.000 0.830 70 R CB 0.767 31.110 30.300 0.072 0.000 1.154 70 R HN 0.673 nan 8.270 nan 0.000 0.458 71 F N 3.614 123.559 119.950 -0.007 0.000 2.436 71 F HA 0.434 4.964 4.527 0.006 0.000 0.340 71 F C -0.715 175.183 175.800 0.163 0.000 1.113 71 F CA -0.335 57.717 58.000 0.087 0.000 1.022 71 F CB 1.327 40.415 39.000 0.147 0.000 1.128 71 F HN 0.538 nan 8.300 nan 0.000 0.466 72 E N 5.463 125.285 120.200 -0.631 0.000 2.378 72 E HA 0.638 4.991 4.350 0.006 0.000 0.265 72 E C -1.378 174.803 176.600 -0.699 0.000 0.932 72 E CA -1.098 55.028 56.400 -0.457 0.000 0.795 72 E CB 3.120 32.791 29.700 -0.049 0.000 1.296 72 E HN 0.546 nan 8.360 nan 0.000 0.438 73 I N 0.943 121.315 120.570 -0.331 0.000 2.571 73 I HA 0.469 4.642 4.170 0.006 0.000 0.289 73 I C -1.131 174.875 176.117 -0.185 0.000 1.115 73 I CA -0.589 60.498 61.300 -0.355 0.000 1.045 73 I CB 1.999 39.821 38.000 -0.297 0.000 1.238 73 I HN 0.511 nan 8.210 nan 0.000 0.424 74 A N 6.168 128.868 122.820 -0.201 0.000 2.374 74 A HA 0.605 4.928 4.320 0.006 0.000 0.317 74 A C -1.607 175.956 177.584 -0.035 0.000 1.094 74 A CA -0.496 51.504 52.037 -0.061 0.000 0.765 74 A CB 1.824 20.809 19.000 -0.025 0.000 1.268 74 A HN 0.799 nan 8.150 nan 0.000 0.438 75 W N 3.435 124.667 121.300 -0.112 0.000 2.335 75 W HA 0.536 5.200 4.660 0.007 0.000 0.307 75 W C -1.778 174.714 176.519 -0.045 0.000 1.117 75 W CA -0.284 57.008 57.345 -0.089 0.000 1.228 75 W CB 1.523 30.936 29.460 -0.078 0.000 1.240 75 W HN 0.403 nan 8.180 nan 0.000 0.468 76 V N 6.915 126.605 119.914 -0.372 0.000 2.304 76 V HA 0.045 4.169 4.120 0.006 0.000 0.278 76 V C -0.440 175.558 176.094 -0.159 0.000 1.018 76 V CA -0.562 61.605 62.300 -0.221 0.000 0.814 76 V CB 0.679 32.298 31.823 -0.339 0.000 1.021 76 V HN 0.447 nan 8.190 nan 0.000 0.440 77 H N 4.102 123.147 119.070 -0.042 0.000 2.519 77 H HA 0.693 5.253 4.556 0.006 0.000 0.316 77 H C -0.904 174.439 175.328 0.026 0.000 1.065 77 H CA -0.391 55.694 56.048 0.062 0.000 1.264 77 H CB 1.617 31.521 29.762 0.237 0.000 1.413 77 H HN 0.410 nan 8.280 nan 0.000 0.465 78 V N 5.860 125.555 119.914 -0.366 0.000 2.409 78 V HA 0.260 4.383 4.120 0.006 0.000 0.291 78 V C -0.231 175.648 176.094 -0.359 0.000 1.020 78 V CA -0.931 61.204 62.300 -0.274 0.000 0.848 78 V CB 1.494 33.252 31.823 -0.108 0.000 0.990 78 V HN 0.803 nan 8.190 nan 0.000 0.430 79 D N 2.588 122.839 120.400 -0.249 0.000 2.387 79 D HA 0.378 5.022 4.640 0.006 0.000 0.255 79 D C 0.960 177.224 176.300 -0.060 0.000 1.081 79 D CA -0.678 53.233 54.000 -0.150 0.000 0.994 79 D CB 1.598 42.352 40.800 -0.075 0.000 1.127 79 D HN 0.354 nan 8.370 nan 0.000 0.513 80 K N 0.264 120.648 120.400 -0.028 0.000 2.362 80 K HA -0.105 4.219 4.320 0.006 0.000 0.200 80 K C 0.817 177.416 176.600 -0.001 0.000 1.046 80 K CA 0.809 57.092 56.287 -0.007 0.000 0.952 80 K CB 0.072 32.575 32.500 0.004 0.000 0.753 80 K HN 0.412 nan 8.250 nan 0.000 0.466 81 D N -0.133 120.267 120.400 -0.000 0.000 2.378 81 D HA -0.050 4.594 4.640 0.006 0.000 0.227 81 D C 1.141 177.444 176.300 0.006 0.000 1.012 81 D CA 0.925 54.929 54.000 0.006 0.000 0.905 81 D CB -0.078 40.729 40.800 0.012 0.000 0.895 81 D HN 0.271 nan 8.370 nan 0.000 0.532 82 G N 0.490 109.289 108.800 -0.002 0.000 2.179 82 G HA2 -0.329 3.634 3.960 0.006 0.000 0.260 82 G HA3 -0.329 3.634 3.960 0.006 0.000 0.260 82 G C 0.202 175.107 174.900 0.008 0.000 0.977 82 G CA 0.207 45.310 45.100 0.005 0.000 0.641 82 G HN 0.586 nan 8.290 nan 0.000 0.533 83 K N 0.501 120.901 120.400 0.001 0.000 2.379 83 K HA 0.559 4.883 4.320 0.006 0.000 0.284 83 K C 0.001 176.599 176.600 -0.004 0.000 1.044 83 K CA -0.368 55.926 56.287 0.012 0.000 0.974 83 K CB 0.157 32.670 32.500 0.021 0.000 0.962 83 K HN 0.275 nan 8.250 nan 0.000 0.474 84 I N 3.270 123.853 120.570 0.023 0.000 2.493 84 I HA 0.220 4.394 4.170 0.006 0.000 0.298 84 I C -0.436 175.710 176.117 0.049 0.000 0.998 84 I CA -0.352 60.953 61.300 0.009 0.000 1.137 84 I CB 1.728 39.745 38.000 0.028 0.000 1.310 84 I HN 0.667 nan 8.210 nan 0.000 0.445 85 E N 6.013 126.246 120.200 0.054 0.000 2.294 85 E HA 0.651 5.005 4.350 0.006 0.000 0.272 85 E C -1.942 174.721 176.600 0.104 0.000 0.896 85 E CA -0.632 55.826 56.400 0.097 0.000 0.802 85 E CB 1.763 31.546 29.700 0.138 0.000 1.267 85 E HN 0.667 nan 8.360 nan 0.000 0.406 86 A N 4.490 127.364 122.820 0.090 0.000 2.337 86 A HA 0.885 5.209 4.320 0.006 0.000 0.331 86 A C -0.720 176.923 177.584 0.097 0.000 1.137 86 A CA -0.738 51.352 52.037 0.089 0.000 0.807 86 A CB 1.325 20.367 19.000 0.071 0.000 1.250 86 A HN 0.585 nan 8.150 nan 0.000 0.468 87 R N 0.439 121.005 120.500 0.110 0.000 2.626 87 R HA 0.452 4.796 4.340 0.006 0.000 0.274 87 R C -1.255 175.085 176.300 0.067 0.000 1.031 87 R CA -0.480 55.667 56.100 0.079 0.000 0.898 87 R CB 2.050 32.395 30.300 0.075 0.000 1.222 87 R HN 0.777 nan 8.270 nan 0.000 0.455 88 T N 1.372 115.945 114.554 0.031 0.000 2.897 88 T HA 0.175 4.529 4.350 0.006 0.000 0.294 88 T C 1.355 176.068 174.700 0.021 0.000 1.004 88 T CA -0.351 61.757 62.100 0.014 0.000 1.106 88 T CB 1.013 69.874 68.868 -0.012 0.000 0.949 88 T HN 0.512 nan 8.240 nan 0.000 0.520 89 V N -0.149 119.787 119.914 0.037 0.000 3.502 89 V HA 0.508 4.631 4.120 0.006 0.000 0.288 89 V C -0.332 175.846 176.094 0.140 0.000 1.461 89 V CA -0.178 62.157 62.300 0.058 0.000 1.029 89 V CB -0.780 31.072 31.823 0.048 0.000 0.843 89 V HN 0.777 nan 8.190 nan 0.000 0.438 90 Y N -0.094 120.173 120.300 -0.054 0.000 2.573 90 Y HA 0.670 5.224 4.550 0.006 0.000 0.328 90 Y C -0.947 174.913 175.900 -0.067 0.000 1.170 90 Y CA 0.078 58.154 58.100 -0.041 0.000 1.078 90 Y CB 1.789 40.235 38.460 -0.023 0.000 1.341 90 Y HN 0.136 nan 8.280 nan 0.000 0.459 91 S N 5.482 120.734 115.700 -0.748 0.000 2.558 91 S HA 0.860 5.334 4.470 0.006 0.000 0.277 91 S C -1.982 172.280 174.600 -0.564 0.000 1.143 91 S CA -0.285 57.642 58.200 -0.455 0.000 0.865 91 S CB 0.695 63.769 63.200 -0.209 0.000 1.102 91 S HN 1.080 nan 8.310 nan 0.000 0.454 92 I N -0.165 120.253 120.570 -0.254 0.000 2.908 92 I HA 0.686 4.860 4.170 0.006 0.000 0.300 92 I C -1.458 174.630 176.117 -0.048 0.000 1.385 92 I CA -1.000 60.223 61.300 -0.129 0.000 1.004 92 I CB 2.249 40.245 38.000 -0.007 0.000 1.309 92 I HN 0.595 nan 8.210 nan 0.000 0.449 93 E N 1.887 122.044 120.200 -0.072 0.000 2.248 93 E HA 0.710 5.064 4.350 0.006 0.000 0.267 93 E C -0.971 175.516 176.600 -0.188 0.000 0.877 93 E CA -0.778 55.529 56.400 -0.154 0.000 0.759 93 E CB 2.923 32.585 29.700 -0.064 0.000 1.182 93 E HN 0.728 nan 8.360 nan 0.000 0.418 94 T N 0.772 115.152 114.554 -0.290 0.000 2.665 94 T HA 0.327 4.681 4.350 0.006 0.000 0.303 94 T C -1.565 172.933 174.700 -0.337 0.000 1.334 94 T CA -0.618 61.294 62.100 -0.313 0.000 1.011 94 T CB 0.268 69.079 68.868 -0.096 0.000 1.573 94 T HN 0.335 nan 8.240 nan 0.000 0.492 95 Y N 1.574 121.859 120.300 -0.025 0.000 2.411 95 Y HA 0.222 4.775 4.550 0.006 0.000 0.333 95 Y C 1.375 177.302 175.900 0.043 0.000 1.186 95 Y CA -0.135 57.967 58.100 0.004 0.000 1.381 95 Y CB 0.471 38.828 38.460 -0.171 0.000 1.273 95 Y HN 0.663 nan 8.280 nan 0.000 0.546 96 W N 4.626 126.015 121.300 0.149 0.000 2.418 96 W HA -0.183 4.481 4.660 0.006 0.000 0.292 96 W C 2.090 178.723 176.519 0.190 0.000 1.213 96 W CA 1.845 59.279 57.345 0.148 0.000 1.283 96 W CB -0.085 29.468 29.460 0.155 0.000 1.119 96 W HN 0.952 nan 8.180 nan 0.000 0.542 97 H N 0.153 119.260 119.070 0.062 0.000 2.387 97 H HA -0.217 4.343 4.556 0.006 0.000 0.299 97 H C 2.040 177.287 175.328 -0.134 0.000 1.099 97 H CA 1.866 57.838 56.048 -0.128 0.000 1.315 97 H CB -1.021 28.732 29.762 -0.014 0.000 1.380 97 H HN 0.229 nan 8.280 nan 0.000 0.513 98 I N 0.049 120.305 120.570 -0.522 0.000 2.353 98 I HA -0.201 3.973 4.170 0.006 0.000 0.248 98 I C 2.546 178.566 176.117 -0.162 0.000 1.119 98 I CA 1.014 62.136 61.300 -0.296 0.000 1.417 98 I CB -0.365 37.493 38.000 -0.235 0.000 1.078 98 I HN 0.107 nan 8.210 nan 0.000 0.421 99 F N 1.325 121.110 119.950 -0.274 0.000 2.146 99 F HA -0.187 4.343 4.527 0.006 0.000 0.298 99 F C 2.218 177.741 175.800 -0.461 0.000 1.096 99 F CA 1.465 59.309 58.000 -0.259 0.000 1.275 99 F CB -0.183 38.778 39.000 -0.065 0.000 1.008 99 F HN -0.094 nan 8.300 nan 0.000 0.480 100 I N 0.023 120.116 120.570 -0.796 0.000 2.700 100 I HA -0.263 3.911 4.170 0.006 0.000 0.261 100 I C 1.556 177.393 176.117 -0.467 0.000 1.219 100 I CA 1.670 62.490 61.300 -0.800 0.000 1.463 100 I CB -0.322 37.181 38.000 -0.829 0.000 1.092 100 I HN 0.194 nan 8.210 nan 0.000 0.452 101 D N 0.393 120.580 120.400 -0.354 0.000 2.213 101 D HA -0.073 4.571 4.640 0.006 0.000 0.205 101 D C 2.155 178.339 176.300 -0.194 0.000 0.961 101 D CA 0.739 54.613 54.000 -0.211 0.000 0.853 101 D CB 0.096 40.821 40.800 -0.125 0.000 0.967 101 D HN 0.299 nan 8.370 nan 0.000 0.496 102 I N 0.676 121.096 120.570 -0.251 0.000 2.264 102 I HA -0.243 3.931 4.170 0.006 0.000 0.248 102 I C 2.262 178.246 176.117 -0.220 0.000 1.111 102 I CA 1.032 62.224 61.300 -0.179 0.000 1.382 102 I CB -0.291 37.590 38.000 -0.199 0.000 1.060 102 I HN 0.163 nan 8.210 nan 0.000 0.418 103 E N 1.139 121.144 120.200 -0.326 0.000 2.086 103 E HA -0.286 4.067 4.350 0.006 0.000 0.200 103 E C 1.493 177.999 176.600 -0.157 0.000 1.012 103 E CA 1.962 58.209 56.400 -0.255 0.000 0.812 103 E CB -0.168 29.378 29.700 -0.257 0.000 0.743 103 E HN 0.577 nan 8.360 nan 0.000 0.453 104 N N 0.698 119.319 118.700 -0.132 0.000 2.521 104 N HA -0.060 4.684 4.740 0.006 0.000 0.188 104 N C -0.297 175.180 175.510 -0.054 0.000 1.146 104 N CA -0.078 52.923 53.050 -0.082 0.000 0.893 104 N CB 0.252 38.696 38.487 -0.073 0.000 0.975 104 N HN 0.053 nan 8.380 nan 0.000 0.451 105 D N 0.999 121.368 120.400 -0.052 0.000 2.358 105 D HA 0.021 4.665 4.640 0.006 0.000 0.258 105 D C 1.189 177.471 176.300 -0.031 0.000 1.223 105 D CA 0.002 53.995 54.000 -0.012 0.000 0.886 105 D CB 0.778 41.614 40.800 0.059 0.000 1.120 105 D HN 0.100 nan 8.370 nan 0.000 0.482 106 L N 3.381 124.597 121.223 -0.013 0.000 1.976 106 L HA -0.138 4.206 4.340 0.006 0.000 0.209 106 L C 1.349 178.207 176.870 -0.020 0.000 1.071 106 L CA 0.803 55.636 54.840 -0.011 0.000 0.746 106 L CB -0.550 41.507 42.059 -0.003 0.000 0.890 106 L HN 0.319 nan 8.230 nan 0.000 0.432 107 N N 0.508 119.197 118.700 -0.018 0.000 3.034 107 N HA 0.174 4.918 4.740 0.006 0.000 0.265 107 N C -0.672 174.768 175.510 -0.117 0.000 1.166 107 N CA -0.432 52.597 53.050 -0.034 0.000 1.081 107 N CB 0.071 38.559 38.487 0.001 0.000 1.378 107 N HN 0.380 nan 8.380 nan 0.000 0.520 108 C N 0.523 119.694 119.300 -0.215 0.000 3.044 108 C HA 0.749 5.212 4.460 0.006 0.000 0.315 108 C C -2.595 172.181 174.990 -0.356 0.000 1.320 108 C CA -2.061 56.628 59.018 -0.548 0.000 1.582 108 C CB 1.038 28.370 27.740 -0.680 0.000 2.039 108 C HN 0.343 nan 8.230 nan 0.000 0.466 109 P HA 0.100 nan 4.420 nan 0.000 0.264 109 P C 0.123 177.373 177.300 -0.083 0.000 1.229 109 P CA 0.516 63.509 63.100 -0.179 0.000 0.780 109 P CB -0.094 31.499 31.700 -0.178 0.000 0.808 110 Y N 5.200 125.449 120.300 -0.086 0.000 2.070 110 Y HA -0.259 4.295 4.550 0.007 0.000 0.280 110 Y C 2.246 178.148 175.900 0.004 0.000 1.148 110 Y CA 1.823 59.903 58.100 -0.035 0.000 1.125 110 Y CB -0.878 37.595 38.460 0.021 0.000 0.975 110 Y HN 0.118 nan 8.280 nan 0.000 0.492 111 V N 0.513 120.426 119.914 -0.003 0.000 2.370 111 V HA -0.305 3.819 4.120 0.006 0.000 0.252 111 V C 2.384 178.388 176.094 -0.150 0.000 1.068 111 V CA 2.171 64.422 62.300 -0.081 0.000 1.061 111 V CB -0.791 31.019 31.823 -0.022 0.000 0.656 111 V HN 0.578 nan 8.190 nan 0.000 0.455 112 L N 0.874 121.997 121.223 -0.166 0.000 1.988 112 L HA 0.021 4.365 4.340 0.006 0.000 0.207 112 L C 2.523 179.308 176.870 -0.141 0.000 1.071 112 L CA 2.662 57.415 54.840 -0.145 0.000 0.744 112 L CB -1.285 40.690 42.059 -0.140 0.000 0.893 112 L HN 0.274 nan 8.230 nan 0.000 0.433 113 A N -1.014 121.675 122.820 -0.217 0.000 2.032 113 A HA -0.269 4.055 4.320 0.006 0.000 0.221 113 A C 2.309 179.734 177.584 -0.266 0.000 1.165 113 A CA 2.099 53.989 52.037 -0.243 0.000 0.645 113 A CB -0.560 18.314 19.000 -0.210 0.000 0.807 113 A HN 0.473 nan 8.150 nan 0.000 0.453 114 K N -1.318 118.880 120.400 -0.336 0.000 2.067 114 K HA 0.079 4.403 4.320 0.006 0.000 0.203 114 K C 1.517 178.047 176.600 -0.116 0.000 1.048 114 K CA 0.891 57.007 56.287 -0.285 0.000 0.954 114 K CB -0.578 31.674 32.500 -0.414 0.000 0.737 114 K HN 0.290 nan 8.250 nan 0.000 0.444 115 F N 1.715 121.558 119.950 -0.178 0.000 2.045 115 F HA -0.279 4.252 4.527 0.007 0.000 0.297 115 F C 1.669 177.497 175.800 0.047 0.000 1.114 115 F CA 1.906 59.803 58.000 -0.171 0.000 1.207 115 F CB -0.723 38.190 39.000 -0.144 0.000 0.964 115 F HN 0.016 nan 8.300 nan 0.000 0.486 116 I N 0.231 120.735 120.570 -0.110 0.000 2.145 116 I HA -0.356 3.818 4.170 0.006 0.000 0.244 116 I C 2.554 178.582 176.117 -0.147 0.000 1.075 116 I CA 2.138 63.355 61.300 -0.139 0.000 1.332 116 I CB -0.790 36.990 38.000 -0.367 0.000 1.033 116 I HN 0.301 nan 8.210 nan 0.000 0.410 117 E N 0.836 120.937 120.200 -0.164 0.000 2.265 117 E HA -0.185 4.169 4.350 0.006 0.000 0.196 117 E C 1.802 178.321 176.600 -0.136 0.000 0.996 117 E CA 0.928 57.243 56.400 -0.140 0.000 0.832 117 E CB 0.034 29.654 29.700 -0.134 0.000 0.756 117 E HN 0.487 nan 8.360 nan 0.000 0.491 118 M N 1.547 121.048 119.600 -0.165 0.000 2.571 118 M HA 0.103 4.587 4.480 0.006 0.000 0.235 118 M C 0.297 176.410 176.300 -0.311 0.000 1.216 118 M CA -0.146 55.046 55.300 -0.181 0.000 0.979 118 M CB 0.126 32.604 32.600 -0.203 0.000 1.616 118 M HN -0.050 nan 8.290 nan 0.000 0.469 119 R N 1.531 121.771 120.500 -0.432 0.000 2.734 119 R HA 0.226 4.570 4.340 0.006 0.000 0.266 119 R C -2.506 173.503 176.300 -0.485 0.000 1.044 119 R CA -1.237 54.336 56.100 -0.878 0.000 1.128 119 R CB -0.849 29.211 30.300 -0.401 0.000 1.010 119 R HN -0.058 nan 8.270 nan 0.000 0.461 120 P HA -0.009 nan 4.420 nan 0.000 0.267 120 P C -0.772 176.482 177.300 -0.076 0.000 1.205 120 P CA 0.272 63.263 63.100 -0.182 0.000 0.765 120 P CB 0.611 32.237 31.700 -0.123 0.000 0.828 121 E N 1.480 121.665 120.200 -0.026 0.000 2.390 121 E HA 0.075 4.429 4.350 0.006 0.000 0.261 121 E C -0.032 176.621 176.600 0.088 0.000 1.076 121 E CA -0.582 55.840 56.400 0.037 0.000 0.905 121 E CB 0.251 29.972 29.700 0.034 0.000 0.984 121 E HN 0.334 nan 8.360 nan 0.000 0.427 122 F N 2.254 122.173 119.950 -0.051 0.000 2.548 122 F HA -0.171 4.357 4.527 0.002 0.000 0.403 122 F C 0.885 176.676 175.800 -0.016 0.000 1.004 122 F CA 1.079 59.019 58.000 -0.101 0.000 1.177 122 F CB -0.694 38.205 39.000 -0.168 0.000 0.974 122 F HN 0.656 nan 8.300 nan 0.000 0.541 123 H N 1.319 120.117 119.070 -0.455 0.000 3.179 123 H HA -0.272 4.287 4.556 0.004 0.000 0.250 123 H C 0.615 175.818 175.328 -0.209 0.000 1.142 123 H CA 1.056 56.836 56.048 -0.448 0.000 1.165 123 H CB -0.712 28.649 29.762 -0.669 0.000 1.253 123 H HN 0.628 nan 8.280 nan 0.000 0.325 124 K N 1.034 121.429 120.400 -0.007 0.000 2.303 124 K HA 0.462 4.786 4.320 0.006 0.000 0.233 124 K C 0.458 177.058 176.600 -0.000 0.000 1.046 124 K CA 0.091 56.378 56.287 0.001 0.000 0.895 124 K CB 1.464 33.964 32.500 0.000 0.000 1.220 124 K HN 0.137 nan 8.250 nan 0.000 0.470 125 T N -1.689 112.870 114.554 0.008 0.000 2.948 125 T HA 0.704 5.058 4.350 0.006 0.000 0.285 125 T C 0.070 174.745 174.700 -0.042 0.000 1.019 125 T CA -0.915 61.183 62.100 -0.003 0.000 1.013 125 T CB 1.478 70.368 68.868 0.037 0.000 1.117 125 T HN 0.605 nan 8.240 nan 0.000 0.533 126 A N 0.099 122.896 122.820 -0.039 0.000 2.267 126 A HA 0.636 4.960 4.320 0.006 0.000 0.271 126 A C -0.831 176.785 177.584 0.053 0.000 1.131 126 A CA -0.686 51.327 52.037 -0.040 0.000 0.818 126 A CB -0.001 18.951 19.000 -0.079 0.000 1.118 126 A HN 0.947 nan 8.150 nan 0.000 0.501 127 W N -0.868 120.337 121.300 -0.158 0.000 3.167 127 W HA 0.541 5.205 4.660 0.007 0.000 0.324 127 W C -1.863 174.620 176.519 -0.060 0.000 1.230 127 W CA -0.644 56.606 57.345 -0.157 0.000 1.184 127 W CB 1.125 30.451 29.460 -0.222 0.000 1.414 127 W HN 0.542 nan 8.180 nan 0.000 0.551 128 V N 3.547 123.085 119.914 -0.627 0.000 2.581 128 V HA 0.492 4.616 4.120 0.006 0.000 0.303 128 V C -0.489 175.048 176.094 -0.928 0.000 1.041 128 V CA -0.954 61.032 62.300 -0.523 0.000 0.907 128 V CB 1.587 33.341 31.823 -0.115 0.000 0.994 128 V HN 0.500 nan 8.190 nan 0.000 0.442 129 E N 1.272 121.241 120.200 -0.386 0.000 2.202 129 E HA 0.451 4.805 4.350 0.006 0.000 0.272 129 E C -0.709 175.787 176.600 -0.174 0.000 0.951 129 E CA -0.839 55.277 56.400 -0.473 0.000 0.813 129 E CB 1.709 31.160 29.700 -0.414 0.000 1.151 129 E HN 0.712 nan 8.360 nan 0.000 0.398 130 E N 1.395 121.503 120.200 -0.153 0.000 2.452 130 E HA 0.093 4.446 4.350 0.006 0.000 0.261 130 E C -1.131 175.308 176.600 -0.268 0.000 0.987 130 E CA 0.387 56.722 56.400 -0.108 0.000 0.926 130 E CB 0.596 30.287 29.700 -0.016 0.000 0.934 130 E HN 0.330 nan 8.360 nan 0.000 0.452 131 S N 2.957 118.439 115.700 -0.364 0.000 2.547 131 S HA 0.384 4.857 4.470 0.006 0.000 0.270 131 S C -0.687 173.718 174.600 -0.325 0.000 1.150 131 S CA -0.363 57.526 58.200 -0.519 0.000 0.850 131 S CB 0.502 62.914 63.200 -1.313 0.000 1.118 131 S HN 0.655 nan 8.310 nan 0.000 0.461 132 N N 2.190 120.757 118.700 -0.222 0.000 2.170 132 N HA 0.063 4.807 4.740 0.006 0.000 0.222 132 N C -0.312 175.127 175.510 -0.119 0.000 1.218 132 N CA -0.286 52.684 53.050 -0.134 0.000 0.889 132 N CB -0.216 38.224 38.487 -0.079 0.000 1.083 132 N HN 0.618 nan 8.380 nan 0.000 0.520 133 Y N 1.925 122.038 120.300 -0.312 0.000 2.397 133 Y HA 0.363 4.917 4.550 0.007 0.000 0.335 133 Y C -0.343 175.485 175.900 -0.120 0.000 1.213 133 Y CA 0.267 58.234 58.100 -0.220 0.000 1.391 133 Y CB 0.770 39.075 38.460 -0.260 0.000 1.293 133 Y HN -0.004 nan 8.280 nan 0.000 0.557 134 S N 6.335 121.699 115.700 -0.561 0.000 2.547 134 S HA 0.436 4.910 4.470 0.006 0.000 0.281 134 S C -0.678 173.769 174.600 -0.256 0.000 1.118 134 S CA -0.851 57.240 58.200 -0.182 0.000 0.947 134 S CB 1.135 64.253 63.200 -0.137 0.000 1.053 134 S HN 0.762 nan 8.310 nan 0.000 0.482 135 I N 0.263 120.922 120.570 0.147 0.000 3.138 135 I HA 0.600 4.774 4.170 0.006 0.000 0.288 135 I C 1.334 177.484 176.117 0.055 0.000 1.148 135 I CA -0.476 60.931 61.300 0.179 0.000 1.315 135 I CB 0.324 38.511 38.000 0.311 0.000 1.426 135 I HN 0.657 nan 8.210 nan 0.000 0.615 136 A N 1.651 124.502 122.820 0.052 0.000 1.970 136 A HA 0.069 4.393 4.320 0.006 0.000 0.216 136 A C 1.070 178.674 177.584 0.035 0.000 1.170 136 A CA 0.730 52.778 52.037 0.018 0.000 0.645 136 A CB -0.671 18.334 19.000 0.008 0.000 0.816 136 A HN 0.876 nan 8.150 nan 0.000 0.447 137 E N 0.527 120.762 120.200 0.060 0.000 2.280 137 E HA 0.350 4.704 4.350 0.006 0.000 0.264 137 E C -0.874 175.765 176.600 0.066 0.000 1.064 137 E CA -0.504 55.927 56.400 0.051 0.000 0.900 137 E CB 0.678 30.405 29.700 0.046 0.000 1.123 137 E HN 0.556 nan 8.360 nan 0.000 0.418 138 D N -0.151 120.280 120.400 0.052 0.000 2.411 138 D HA -0.081 4.563 4.640 0.006 0.000 0.251 138 D C 0.719 177.054 176.300 0.058 0.000 1.201 138 D CA -0.384 53.654 54.000 0.064 0.000 0.996 138 D CB 0.461 41.291 40.800 0.051 0.000 1.101 138 D HN 0.471 nan 8.370 nan 0.000 0.504 139 D N 0.177 120.622 120.400 0.075 0.000 2.149 139 D HA -0.204 4.440 4.640 0.006 0.000 0.198 139 D C 1.838 178.160 176.300 0.037 0.000 0.990 139 D CA 0.854 54.882 54.000 0.045 0.000 0.839 139 D CB -0.065 40.804 40.800 0.115 0.000 0.948 139 D HN 0.338 nan 8.370 nan 0.000 0.460 140 I N 1.329 121.926 120.570 0.046 0.000 2.090 140 I HA -0.243 3.930 4.170 0.006 0.000 0.236 140 I C 2.765 178.882 176.117 -0.000 0.000 1.064 140 I CA 1.035 62.343 61.300 0.012 0.000 1.324 140 I CB -1.576 36.422 38.000 -0.004 0.000 1.044 140 I HN 0.070 nan 8.210 nan 0.000 0.399 141 Q N 0.126 119.930 119.800 0.007 0.000 2.096 141 Q HA -0.270 4.074 4.340 0.006 0.000 0.208 141 Q C 2.328 178.330 176.000 0.004 0.000 0.993 141 Q CA 2.065 57.873 55.803 0.007 0.000 0.862 141 Q CB -0.256 28.491 28.738 0.015 0.000 0.915 141 Q HN 0.495 nan 8.270 nan 0.000 0.416 142 M N 0.199 119.801 119.600 0.004 0.000 2.065 142 M HA -0.203 4.281 4.480 0.006 0.000 0.259 142 M C 2.179 178.474 176.300 -0.009 0.000 1.071 142 M CA 1.561 56.858 55.300 -0.005 0.000 1.109 142 M CB -0.190 32.388 32.600 -0.037 0.000 1.313 142 M HN 0.139 nan 8.290 nan 0.000 0.408 143 V N 1.183 121.082 119.914 -0.026 0.000 2.282 143 V HA -0.299 3.824 4.120 0.006 0.000 0.249 143 V C 2.387 178.445 176.094 -0.060 0.000 1.057 143 V CA 2.071 64.349 62.300 -0.035 0.000 1.032 143 V CB -0.905 30.885 31.823 -0.054 0.000 0.645 143 V HN 0.504 nan 8.190 nan 0.000 0.447 144 E N -0.163 120.011 120.200 -0.044 0.000 2.110 144 E HA -0.167 4.186 4.350 0.006 0.000 0.193 144 E C 2.458 179.047 176.600 -0.018 0.000 0.988 144 E CA 1.519 57.895 56.400 -0.040 0.000 0.804 144 E CB -0.452 29.237 29.700 -0.019 0.000 0.745 144 E HN 0.550 nan 8.360 nan 0.000 0.458 145 S N 0.689 116.390 115.700 0.002 0.000 2.382 145 S HA -0.073 4.400 4.470 0.006 0.000 0.228 145 S C 2.084 176.713 174.600 0.049 0.000 1.027 145 S CA 0.650 58.864 58.200 0.025 0.000 0.991 145 S CB -0.133 63.077 63.200 0.016 0.000 0.823 145 S HN 0.204 nan 8.310 nan 0.000 0.469 146 I N 1.035 121.624 120.570 0.032 0.000 2.286 146 I HA -0.166 4.007 4.170 0.006 0.000 0.245 146 I C 2.368 178.521 176.117 0.060 0.000 1.104 146 I CA 1.087 62.431 61.300 0.073 0.000 1.397 146 I CB -0.228 37.834 38.000 0.104 0.000 1.072 146 I HN 0.173 nan 8.210 nan 0.000 0.417 147 K N 0.591 120.930 120.400 -0.101 0.000 1.985 147 K HA -0.215 4.109 4.320 0.006 0.000 0.210 147 K C 2.284 178.901 176.600 0.027 0.000 1.047 147 K CA 1.488 57.653 56.287 -0.203 0.000 0.932 147 K CB -0.294 32.015 32.500 -0.317 0.000 0.716 147 K HN 0.153 nan 8.250 nan 0.000 0.439 148 R N 0.193 120.721 120.500 0.046 0.000 2.103 148 R HA -0.245 4.098 4.340 0.006 0.000 0.242 148 R C 2.311 178.683 176.300 0.120 0.000 1.142 148 R CA 1.750 57.897 56.100 0.078 0.000 0.960 148 R CB -0.416 29.925 30.300 0.069 0.000 0.858 148 R HN 0.264 nan 8.270 nan 0.000 0.439 149 Y N 1.108 121.418 120.300 0.017 0.000 2.060 149 Y HA -0.209 4.344 4.550 0.006 0.000 0.276 149 Y C 2.017 177.943 175.900 0.044 0.000 1.127 149 Y CA 1.976 60.089 58.100 0.021 0.000 1.104 149 Y CB -0.678 37.785 38.460 0.006 0.000 0.983 149 Y HN 0.023 nan 8.280 nan 0.000 0.483 150 L N 0.379 121.618 121.223 0.026 0.000 2.064 150 L HA -0.329 4.015 4.340 0.006 0.000 0.216 150 L C 2.520 179.379 176.870 -0.018 0.000 1.077 150 L CA 1.801 56.630 54.840 -0.018 0.000 0.766 150 L CB -0.683 41.510 42.059 0.223 0.000 0.890 150 L HN 0.360 nan 8.230 nan 0.000 0.435 151 E N -0.003 120.226 120.200 0.049 0.000 2.038 151 E HA -0.240 4.114 4.350 0.006 0.000 0.195 151 E C 2.251 178.838 176.600 -0.021 0.000 1.000 151 E CA 1.296 57.723 56.400 0.045 0.000 0.803 151 E CB -0.413 29.332 29.700 0.074 0.000 0.750 151 E HN 0.488 nan 8.360 nan 0.000 0.448 152 R N 0.656 121.121 120.500 -0.059 0.000 2.105 152 R HA -0.130 4.214 4.340 0.006 0.000 0.239 152 R C 2.356 178.564 176.300 -0.153 0.000 1.135 152 R CA 1.503 57.554 56.100 -0.083 0.000 0.967 152 R CB -0.110 30.151 30.300 -0.066 0.000 0.861 152 R HN -0.046 nan 8.270 nan 0.000 0.442 153 K N 0.168 120.384 120.400 -0.307 0.000 2.148 153 K HA 0.001 4.324 4.320 0.006 0.000 0.204 153 K C 0.600 177.115 176.600 -0.142 0.000 1.050 153 K CA 0.990 57.075 56.287 -0.336 0.000 0.942 153 K CB 0.122 32.255 32.500 -0.612 0.000 0.724 153 K HN 0.023 nan 8.250 nan 0.000 0.446 154 I N 0.000 120.522 120.570 -0.080 0.000 2.984 154 I HA 0.000 4.174 4.170 0.006 0.000 0.288 154 I CA 0.000 61.298 61.300 -0.004 0.000 1.566 154 I CB 0.000 38.014 38.000 0.023 0.000 1.214 154 I HN 0.000 nan 8.210 nan 0.000 0.494