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 1dbm_1_H DATA FIRST_RESID 1 DATA SEQUENCE QIQLVQSGPE LKKPGETVKI ScKASGYAFT NYGVNWVKEA PGKELKWMGW DATA SEQUENCE IIYTGEPTYV DDFKGRFAFS LETSASTAYL ELKNEDTATY FcTRGDYVNF DATA SEQUENCE DVWGAGTTVT VSSAKTTPPS VYPLAPGSAA XXQTNSMVTL GcLVKGYFPE DATA SEQUENCE PVTVXTWXXX XNSGSLSSGX VHTFPAVLQS XXDLYTLSSS VTVPSSXXPR DATA SEQUENCE XPSETVTcNV AHPASSTKVD KKIXXVPR 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 Q HA 0.000 nan 4.340 nan 0.000 0.214 1 Q C 0.000 176.024 176.000 0.039 0.000 1.003 1 Q CA 0.000 55.819 55.803 0.026 0.000 1.022 1 Q CB 0.000 28.750 28.738 0.019 0.000 1.108 2 I N 2.956 123.555 120.570 0.048 0.000 2.411 2 I HA 0.494 4.664 4.170 0.001 0.000 0.284 2 I C -0.380 175.781 176.117 0.073 0.000 1.012 2 I CA -0.603 60.748 61.300 0.085 0.000 1.119 2 I CB 1.464 39.524 38.000 0.101 0.000 1.261 2 I HN 0.573 nan 8.210 nan 0.000 0.448 3 Q N 6.040 125.892 119.800 0.087 0.000 2.587 3 Q HA 0.769 5.110 4.340 0.001 0.000 0.293 3 Q C -1.281 174.772 176.000 0.089 0.000 1.083 3 Q CA -0.983 54.861 55.803 0.067 0.000 0.792 3 Q CB 2.671 31.435 28.738 0.043 0.000 1.484 3 Q HN 0.473 nan 8.270 nan 0.000 0.446 4 L N 1.090 122.349 121.223 0.059 0.000 2.356 4 L HA 0.654 4.995 4.340 0.001 0.000 0.277 4 L C -1.199 175.676 176.870 0.009 0.000 0.996 4 L CA -1.157 53.705 54.840 0.036 0.000 0.822 4 L CB 2.013 44.074 42.059 0.003 0.000 1.256 4 L HN 0.398 nan 8.230 nan 0.000 0.413 5 V N 3.068 122.975 119.914 -0.012 0.000 2.435 5 V HA 0.424 4.544 4.120 0.001 0.000 0.290 5 V C -0.260 175.826 176.094 -0.013 0.000 1.030 5 V CA -0.655 61.641 62.300 -0.007 0.000 0.881 5 V CB 1.665 33.479 31.823 -0.015 0.000 0.983 5 V HN 0.736 nan 8.190 nan 0.000 0.445 6 Q N 1.903 121.705 119.800 0.004 0.000 2.345 6 Q HA 0.533 4.874 4.340 0.001 0.000 0.268 6 Q C 0.039 176.060 176.000 0.036 0.000 1.054 6 Q CA -0.624 55.191 55.803 0.020 0.000 0.835 6 Q CB 2.440 31.192 28.738 0.022 0.000 1.339 6 Q HN 0.911 nan 8.270 nan 0.000 0.447 7 S N 0.382 116.118 115.700 0.061 0.000 2.612 7 S HA 0.292 4.763 4.470 0.001 0.000 0.253 7 S C 0.690 175.318 174.600 0.047 0.000 1.346 7 S CA -0.392 57.842 58.200 0.057 0.000 0.976 7 S CB 0.183 63.432 63.200 0.081 0.000 0.949 7 S HN 0.718 nan 8.310 nan 0.000 0.584 8 G N 0.457 109.279 108.800 0.038 0.000 2.683 8 G HA2 0.461 4.421 3.960 0.001 0.000 0.260 8 G HA3 0.461 4.421 3.960 0.001 0.000 0.260 8 G C -2.439 172.480 174.900 0.032 0.000 1.238 8 G CA -1.361 43.755 45.100 0.026 0.000 0.934 8 G HN 0.690 nan 8.290 nan 0.000 0.534 9 P HA 0.221 nan 4.420 nan 0.000 0.271 9 P C -0.824 176.493 177.300 0.027 0.000 1.218 9 P CA 0.153 63.265 63.100 0.020 0.000 0.780 9 P CB 1.349 33.048 31.700 -0.000 0.000 0.901 10 E N 1.504 121.728 120.200 0.041 0.000 2.272 10 E HA 0.417 4.768 4.350 0.001 0.000 0.269 10 E C -1.028 175.606 176.600 0.057 0.000 0.877 10 E CA -0.987 55.441 56.400 0.047 0.000 0.755 10 E CB 2.473 32.207 29.700 0.056 0.000 1.192 10 E HN 0.289 nan 8.360 nan 0.000 0.422 11 L N 2.324 123.583 121.223 0.060 0.000 2.329 11 L HA 0.545 4.886 4.340 0.001 0.000 0.279 11 L C -1.104 175.820 176.870 0.092 0.000 1.014 11 L CA -0.131 54.764 54.840 0.091 0.000 0.814 11 L CB 0.834 42.946 42.059 0.090 0.000 1.257 11 L HN 0.312 nan 8.230 nan 0.000 0.424 12 K N 3.728 124.188 120.400 0.100 0.000 2.575 12 K HA 0.510 4.830 4.320 0.001 0.000 0.279 12 K C -1.527 175.112 176.600 0.065 0.000 0.969 12 K CA -0.853 55.474 56.287 0.066 0.000 0.868 12 K CB 2.413 34.940 32.500 0.045 0.000 1.457 12 K HN 0.569 nan 8.250 nan 0.000 0.426 13 K N 1.214 121.635 120.400 0.034 0.000 2.328 13 K HA 0.500 4.820 4.320 0.001 0.000 0.246 13 K C -2.632 173.969 176.600 0.001 0.000 0.955 13 K CA -2.109 54.188 56.287 0.017 0.000 0.817 13 K CB 1.385 33.886 32.500 0.003 0.000 1.208 13 K HN 0.180 nan 8.250 nan 0.000 0.432 14 P HA -0.198 nan 4.420 nan 0.000 0.266 14 P C 0.757 178.044 177.300 -0.023 0.000 1.180 14 P CA 1.549 64.641 63.100 -0.014 0.000 0.765 14 P CB 0.352 32.042 31.700 -0.017 0.000 0.806 15 G N 1.601 110.381 108.800 -0.033 0.000 3.757 15 G HA2 -0.268 3.692 3.960 0.001 0.000 0.215 15 G HA3 -0.268 3.692 3.960 0.001 0.000 0.215 15 G C -0.110 174.762 174.900 -0.047 0.000 1.411 15 G CA -0.129 44.947 45.100 -0.041 0.000 0.896 15 G HN 0.598 nan 8.290 nan 0.000 0.581 16 E N 2.817 122.996 120.200 -0.035 0.000 2.608 16 E HA 0.333 4.684 4.350 0.001 0.000 0.259 16 E C 1.208 177.777 176.600 -0.052 0.000 0.951 16 E CA 0.787 57.165 56.400 -0.036 0.000 0.945 16 E CB 0.385 30.073 29.700 -0.019 0.000 0.916 16 E HN 0.701 nan 8.360 nan 0.000 0.477 17 T N -0.627 113.889 114.554 -0.063 0.000 2.852 17 T HA 0.530 4.880 4.350 0.001 0.000 0.281 17 T C -0.122 174.533 174.700 -0.076 0.000 0.993 17 T CA -0.921 61.125 62.100 -0.089 0.000 0.933 17 T CB 1.566 70.376 68.868 -0.097 0.000 1.187 17 T HN 0.277 nan 8.240 nan 0.000 0.559 18 V N -0.091 119.768 119.914 -0.091 0.000 2.789 18 V HA 0.594 4.714 4.120 0.001 0.000 0.300 18 V C -1.384 174.660 176.094 -0.083 0.000 1.184 18 V CA -0.910 61.352 62.300 -0.063 0.000 0.930 18 V CB 1.912 33.717 31.823 -0.031 0.000 1.041 18 V HN 1.123 nan 8.190 nan 0.000 0.430 19 K N 6.709 127.070 120.400 -0.065 0.000 2.263 19 K HA 0.634 4.955 4.320 0.001 0.000 0.272 19 K C -0.724 175.892 176.600 0.026 0.000 1.033 19 K CA -0.552 55.693 56.287 -0.069 0.000 0.884 19 K CB 1.070 33.486 32.500 -0.139 0.000 1.107 19 K HN 0.749 nan 8.250 nan 0.000 0.460 20 I N 3.506 124.096 120.570 0.035 0.000 2.396 20 I HA 0.118 4.289 4.170 0.001 0.000 0.292 20 I C 0.423 176.728 176.117 0.313 0.000 0.999 20 I CA -0.371 61.012 61.300 0.138 0.000 1.310 20 I CB 1.618 39.666 38.000 0.080 0.000 1.404 20 I HN 0.654 nan 8.210 nan 0.000 0.496 21 S N 4.771 120.649 115.700 0.297 0.000 2.681 21 S HA 0.663 5.133 4.470 0.001 0.000 0.299 21 S C -0.644 174.024 174.600 0.113 0.000 1.113 21 S CA -0.752 57.568 58.200 0.200 0.000 1.013 21 S CB 2.092 65.398 63.200 0.176 0.000 1.076 21 S HN 0.794 nan 8.310 nan 0.000 0.534 22 c N 2.325 120.894 118.600 -0.052 0.000 2.887 22 c HA 0.623 5.194 4.570 0.001 0.000 0.379 22 c C -1.087 172.924 174.090 -0.131 0.000 1.064 22 c CA -0.562 55.721 56.329 -0.076 0.000 1.282 22 c CB 0.360 42.788 42.510 -0.138 0.000 1.749 22 c HN 0.935 nan 8.230 nan 0.000 0.489 23 K N 3.611 123.939 120.400 -0.120 0.000 2.164 23 K HA 0.833 5.154 4.320 0.001 0.000 0.258 23 K C -0.279 176.242 176.600 -0.132 0.000 0.951 23 K CA -0.026 56.159 56.287 -0.169 0.000 0.844 23 K CB 1.946 34.359 32.500 -0.144 0.000 1.099 23 K HN 0.914 nan 8.250 nan 0.000 0.435 24 A N 1.818 124.508 122.820 -0.217 0.000 2.324 24 A HA 0.657 4.977 4.320 0.001 0.000 0.330 24 A C -0.806 176.634 177.584 -0.239 0.000 1.165 24 A CA -0.446 51.483 52.037 -0.180 0.000 0.813 24 A CB 0.702 19.558 19.000 -0.240 0.000 1.197 24 A HN 0.752 nan 8.150 nan 0.000 0.484 25 S N 0.487 116.095 115.700 -0.155 0.000 2.543 25 S HA 0.711 5.182 4.470 0.001 0.000 0.273 25 S C 0.186 174.762 174.600 -0.041 0.000 1.152 25 S CA 0.364 58.484 58.200 -0.133 0.000 0.910 25 S CB 1.136 64.289 63.200 -0.078 0.000 1.105 25 S HN 2.627 nan 8.310 nan 0.000 0.465 26 G N 1.190 109.966 108.800 -0.041 0.000 2.481 26 G HA2 -0.037 3.923 3.960 0.001 0.000 0.200 26 G HA3 -0.037 3.923 3.960 0.001 0.000 0.200 26 G C -0.326 174.656 174.900 0.137 0.000 1.012 26 G CA 0.334 45.473 45.100 0.066 0.000 0.676 26 G HN 1.935 nan 8.290 nan 0.000 0.488 27 Y N -1.265 119.053 120.300 0.029 0.000 2.665 27 Y HA 0.819 5.369 4.550 0.001 0.000 0.336 27 Y C 0.294 176.272 175.900 0.130 0.000 1.085 27 Y CA -1.236 56.901 58.100 0.062 0.000 1.096 27 Y CB 1.133 39.584 38.460 -0.015 0.000 1.301 27 Y HN 0.752 nan 8.280 nan 0.000 0.493 28 A N 2.245 125.286 122.820 0.369 0.000 2.981 28 A HA 0.103 4.424 4.320 0.001 0.000 0.280 28 A C 0.837 178.642 177.584 0.367 0.000 1.797 28 A CA -0.254 51.964 52.037 0.302 0.000 1.456 28 A CB -1.876 17.318 19.000 0.324 0.000 1.057 28 A HN 0.862 nan 8.150 nan 0.000 0.602 29 F N 2.483 122.384 119.950 -0.083 0.000 2.106 29 F HA -0.280 4.248 4.527 0.001 0.000 0.299 29 F C 2.232 178.131 175.800 0.165 0.000 1.082 29 F CA 2.830 60.805 58.000 -0.041 0.000 1.244 29 F CB -0.478 38.425 39.000 -0.162 0.000 0.997 29 F HN 0.440 nan 8.300 nan 0.000 0.486 30 T N 0.208 114.847 114.554 0.142 0.000 2.915 30 T HA -0.197 4.154 4.350 0.001 0.000 0.269 30 T C 1.115 175.791 174.700 -0.040 0.000 1.071 30 T CA 1.435 63.543 62.100 0.014 0.000 1.132 30 T CB -0.745 68.211 68.868 0.146 0.000 0.878 30 T HN 0.652 nan 8.240 nan 0.000 0.479 31 N N -0.559 118.196 118.700 0.092 0.000 2.467 31 N HA 0.225 4.965 4.740 0.001 0.000 0.278 31 N C -1.078 174.383 175.510 -0.083 0.000 1.306 31 N CA -0.449 52.589 53.050 -0.021 0.000 0.905 31 N CB 0.347 38.879 38.487 0.076 0.000 1.236 31 N HN 0.241 nan 8.380 nan 0.000 0.509 32 Y N -0.517 119.848 120.300 0.109 0.000 2.644 32 Y HA 0.624 5.174 4.550 0.001 0.000 0.338 32 Y C 0.433 176.233 175.900 -0.166 0.000 1.119 32 Y CA -1.033 57.041 58.100 -0.044 0.000 1.060 32 Y CB 1.917 40.344 38.460 -0.055 0.000 1.294 32 Y HN 0.053 nan 8.280 nan 0.000 0.472 33 G N 0.112 108.860 108.800 -0.088 0.000 2.417 33 G HA2 0.552 4.512 3.960 0.001 0.000 0.334 33 G HA3 0.552 4.512 3.960 0.001 0.000 0.334 33 G C -1.790 173.145 174.900 0.059 0.000 1.150 33 G CA -0.699 44.461 45.100 0.100 0.000 0.923 33 G HN 0.374 nan 8.290 nan 0.000 0.485 34 V N 2.727 122.706 119.914 0.109 0.000 2.311 34 V HA 0.253 4.374 4.120 0.001 0.000 0.275 34 V C -0.216 175.899 176.094 0.034 0.000 1.022 34 V CA -1.006 61.276 62.300 -0.030 0.000 0.830 34 V CB 0.684 32.494 31.823 -0.022 0.000 1.012 34 V HN 0.637 nan 8.190 nan 0.000 0.452 35 N N 3.517 122.078 118.700 -0.232 0.000 2.498 35 N HA 0.366 5.106 4.740 0.001 0.000 0.287 35 N C -1.167 174.060 175.510 -0.473 0.000 1.097 35 N CA -0.386 52.480 53.050 -0.306 0.000 0.973 35 N CB 1.910 40.012 38.487 -0.642 0.000 1.153 35 N HN 0.543 nan 8.380 nan 0.000 0.472 36 W N 1.166 122.227 121.300 -0.399 0.000 2.417 36 W HA 0.421 5.082 4.660 0.001 0.000 0.315 36 W C -0.409 175.913 176.519 -0.328 0.000 1.045 36 W CA -0.512 56.626 57.345 -0.345 0.000 1.221 36 W CB 1.135 30.319 29.460 -0.461 0.000 1.309 36 W HN 0.019 nan 8.180 nan 0.000 0.453 37 V N 4.023 123.967 119.914 0.050 0.000 2.513 37 V HA 0.430 4.551 4.120 0.001 0.000 0.299 37 V C -0.221 176.125 176.094 0.421 0.000 1.035 37 V CA -1.488 60.926 62.300 0.191 0.000 0.889 37 V CB 1.656 33.591 31.823 0.187 0.000 0.988 37 V HN 0.376 nan 8.190 nan 0.000 0.440 38 K N 3.315 123.937 120.400 0.371 0.000 2.244 38 K HA 0.506 4.827 4.320 0.001 0.000 0.260 38 K C -0.671 176.104 176.600 0.292 0.000 0.951 38 K CA -0.477 56.026 56.287 0.360 0.000 0.826 38 K CB 1.446 34.173 32.500 0.378 0.000 1.108 38 K HN 0.804 nan 8.250 nan 0.000 0.433 39 E N 3.454 123.788 120.200 0.224 0.000 2.255 39 E HA 0.330 4.681 4.350 0.001 0.000 0.245 39 E C -1.490 175.165 176.600 0.092 0.000 0.909 39 E CA -0.565 55.971 56.400 0.226 0.000 0.747 39 E CB 1.373 31.323 29.700 0.416 0.000 1.215 39 E HN 0.705 nan 8.360 nan 0.000 0.424 40 A N 4.599 127.475 122.820 0.093 0.000 2.295 40 A HA 0.566 4.887 4.320 0.001 0.000 0.318 40 A C -2.327 175.297 177.584 0.068 0.000 1.134 40 A CA -1.608 50.466 52.037 0.062 0.000 0.827 40 A CB 0.490 19.547 19.000 0.095 0.000 1.136 40 A HN 0.467 nan 8.150 nan 0.000 0.493 41 P HA 0.157 nan 4.420 nan 0.000 0.263 41 P C 0.630 177.964 177.300 0.057 0.000 1.247 41 P CA 1.486 64.619 63.100 0.055 0.000 0.876 41 P CB 0.020 31.752 31.700 0.054 0.000 0.928 42 G N 2.199 111.033 108.800 0.058 0.000 2.256 42 G HA2 -0.238 3.723 3.960 0.001 0.000 0.272 42 G HA3 -0.238 3.723 3.960 0.001 0.000 0.272 42 G C -0.141 174.794 174.900 0.058 0.000 1.076 42 G CA 0.078 45.210 45.100 0.053 0.000 0.882 42 G HN 0.551 nan 8.290 nan 0.000 0.497 43 K N -0.552 119.890 120.400 0.070 0.000 2.263 43 K HA 0.718 5.038 4.320 0.001 0.000 0.249 43 K C 0.406 177.061 176.600 0.092 0.000 1.076 43 K CA -0.766 55.570 56.287 0.082 0.000 0.884 43 K CB 1.120 33.678 32.500 0.097 0.000 1.394 43 K HN 0.279 nan 8.250 nan 0.000 0.476 44 E N 0.355 120.619 120.200 0.108 0.000 2.239 44 E HA 0.254 4.604 4.350 0.001 0.000 0.261 44 E C -0.651 176.039 176.600 0.151 0.000 1.016 44 E CA -1.140 55.327 56.400 0.112 0.000 0.882 44 E CB 0.738 30.502 29.700 0.107 0.000 1.190 44 E HN 0.066 nan 8.360 nan 0.000 0.415 45 L N 2.233 123.548 121.223 0.152 0.000 2.623 45 L HA 0.037 4.378 4.340 0.001 0.000 0.281 45 L C 0.108 177.124 176.870 0.245 0.000 1.150 45 L CA 0.704 55.668 54.840 0.206 0.000 0.965 45 L CB -1.111 41.058 42.059 0.184 0.000 1.303 45 L HN 0.390 nan 8.230 nan 0.000 0.467 46 K N 3.995 124.557 120.400 0.269 0.000 2.258 46 K HA 0.115 4.436 4.320 0.001 0.000 0.284 46 K C -0.987 175.799 176.600 0.311 0.000 1.051 46 K CA -0.533 55.933 56.287 0.299 0.000 0.923 46 K CB 0.542 33.251 32.500 0.348 0.000 1.046 46 K HN 0.505 nan 8.250 nan 0.000 0.474 47 W N 6.519 127.888 121.300 0.114 0.000 2.338 47 W HA 0.193 4.853 4.660 0.000 0.000 0.307 47 W C 0.415 176.917 176.519 -0.029 0.000 1.167 47 W CA -0.410 56.984 57.345 0.081 0.000 1.208 47 W CB 0.894 30.430 29.460 0.126 0.000 1.228 47 W HN 0.717 nan 8.180 nan 0.000 0.499 48 M N 3.663 123.039 119.600 -0.374 0.000 2.384 48 M HA 0.284 4.764 4.480 0.001 0.000 0.258 48 M C 1.120 177.150 176.300 -0.451 0.000 1.130 48 M CA 1.719 56.670 55.300 -0.583 0.000 1.187 48 M CB 0.093 32.387 32.600 -0.510 0.000 1.307 48 M HN 0.623 nan 8.290 nan 0.000 0.468 49 G N -1.642 106.845 108.800 -0.521 0.000 2.827 49 G HA2 0.390 4.351 3.960 0.001 0.000 0.202 49 G HA3 0.390 4.351 3.960 0.001 0.000 0.202 49 G C -2.474 172.066 174.900 -0.600 0.000 1.185 49 G CA -0.249 44.452 45.100 -0.665 0.000 0.920 49 G HN 0.400 nan 8.290 nan 0.000 0.550 50 W N -0.627 120.369 121.300 -0.506 0.000 3.524 50 W HA 0.674 5.334 4.660 0.001 0.000 0.287 50 W C -2.292 174.134 176.519 -0.155 0.000 1.247 50 W CA -1.136 56.094 57.345 -0.191 0.000 1.197 50 W CB 0.219 29.613 29.460 -0.110 0.000 1.323 50 W HN 0.805 nan 8.180 nan 0.000 0.567 51 I N 4.536 124.974 120.570 -0.221 0.000 3.516 51 I HA 0.575 4.745 4.170 0.001 0.000 0.307 51 I C -0.437 175.396 176.117 -0.473 0.000 1.157 51 I CA -0.994 60.048 61.300 -0.430 0.000 0.983 51 I CB 1.968 39.960 38.000 -0.013 0.000 1.351 51 I HN 0.390 nan 8.210 nan 0.000 0.484 52 I N 1.492 121.943 120.570 -0.199 0.000 4.765 52 I HA 0.084 4.255 4.170 0.001 0.000 0.349 52 I C 0.887 176.972 176.117 -0.053 0.000 1.278 52 I CA 0.198 61.383 61.300 -0.192 0.000 1.331 52 I CB -1.160 36.593 38.000 -0.410 0.000 1.570 52 I HN 0.545 nan 8.210 nan 0.000 0.538 53 Y N 2.603 122.908 120.300 0.007 0.000 2.117 53 Y HA -0.147 4.404 4.550 0.001 0.000 0.277 53 Y C 3.060 178.946 175.900 -0.023 0.000 1.104 53 Y CA 2.136 60.229 58.100 -0.012 0.000 1.089 53 Y CB -1.506 36.933 38.460 -0.035 0.000 0.999 53 Y HN 0.227 nan 8.280 nan 0.000 0.480 54 T N -2.910 111.741 114.554 0.162 0.000 2.881 54 T HA 0.039 4.389 4.350 0.001 0.000 0.270 54 T C 1.914 176.617 174.700 0.005 0.000 1.068 54 T CA 1.356 63.490 62.100 0.056 0.000 1.131 54 T CB -0.975 67.901 68.868 0.014 0.000 0.871 54 T HN 0.682 nan 8.240 nan 0.000 0.479 55 G N 0.449 109.235 108.800 -0.024 0.000 2.162 55 G HA2 -0.213 3.748 3.960 0.001 0.000 0.260 55 G HA3 -0.213 3.748 3.960 0.001 0.000 0.260 55 G C -0.214 174.630 174.900 -0.094 0.000 0.976 55 G CA 0.221 45.298 45.100 -0.037 0.000 0.655 55 G HN 0.698 nan 8.290 nan 0.000 0.533 56 E N 1.000 121.098 120.200 -0.169 0.000 2.183 56 E HA 0.568 4.919 4.350 0.001 0.000 0.271 56 E C -2.087 174.271 176.600 -0.404 0.000 0.919 56 E CA -2.096 54.175 56.400 -0.215 0.000 0.781 56 E CB 2.082 31.690 29.700 -0.153 0.000 1.140 56 E HN 0.187 nan 8.360 nan 0.000 0.402 57 P HA 0.205 nan 4.420 nan 0.000 0.285 57 P C -0.856 176.011 177.300 -0.722 0.000 1.259 57 P CA -0.509 62.166 63.100 -0.708 0.000 0.794 57 P CB 1.112 32.314 31.700 -0.831 0.000 0.940 58 T N 3.648 117.767 114.554 -0.726 0.000 2.779 58 T HA 0.426 4.776 4.350 0.001 0.000 0.280 58 T C -0.422 173.917 174.700 -0.602 0.000 0.987 58 T CA -0.044 61.827 62.100 -0.381 0.000 0.966 58 T CB 0.221 69.110 68.868 0.035 0.000 0.933 58 T HN 0.191 nan 8.240 nan 0.000 0.442 59 Y N 0.779 120.921 120.300 -0.263 0.000 2.453 59 Y HA 0.558 5.109 4.550 0.001 0.000 0.326 59 Y C 0.266 176.138 175.900 -0.046 0.000 1.186 59 Y CA -1.270 56.647 58.100 -0.304 0.000 1.200 59 Y CB 1.101 39.423 38.460 -0.230 0.000 1.247 59 Y HN 0.259 nan 8.280 nan 0.000 0.482 60 V N 2.453 122.473 119.914 0.175 0.000 2.277 60 V HA 0.023 4.144 4.120 0.001 0.000 0.269 60 V C 0.589 176.857 176.094 0.291 0.000 1.036 60 V CA -0.523 61.934 62.300 0.263 0.000 0.821 60 V CB 0.616 32.639 31.823 0.334 0.000 1.052 60 V HN 0.918 nan 8.190 nan 0.000 0.462 61 D N 2.581 123.115 120.400 0.223 0.000 2.435 61 D HA -0.197 4.444 4.640 0.001 0.000 0.224 61 D C 1.525 177.915 176.300 0.149 0.000 0.987 61 D CA 0.822 54.925 54.000 0.171 0.000 0.989 61 D CB 0.181 41.052 40.800 0.118 0.000 0.861 61 D HN 0.647 nan 8.370 nan 0.000 0.512 62 D N -0.582 119.944 120.400 0.211 0.000 2.378 62 D HA -0.146 4.495 4.640 0.001 0.000 0.222 62 D C -0.117 176.125 176.300 -0.097 0.000 0.980 62 D CA 0.456 54.515 54.000 0.098 0.000 0.907 62 D CB 0.099 41.034 40.800 0.225 0.000 0.899 62 D HN 0.129 nan 8.370 nan 0.000 0.527 63 F N 0.553 120.482 119.950 -0.035 0.000 2.593 63 F HA 0.331 4.859 4.527 0.002 0.000 0.336 63 F C -0.062 175.761 175.800 0.038 0.000 1.491 63 F CA -0.943 56.985 58.000 -0.119 0.000 1.114 63 F CB 0.696 39.386 39.000 -0.518 0.000 1.468 63 F HN -0.391 nan 8.300 nan 0.000 0.579 64 K N -0.116 120.373 120.400 0.148 0.000 2.221 64 K HA 0.766 5.087 4.320 0.001 0.000 0.258 64 K C 0.857 177.464 176.600 0.012 0.000 0.944 64 K CA 0.379 56.678 56.287 0.018 0.000 0.823 64 K CB 1.648 34.135 32.500 -0.021 0.000 1.113 64 K HN 0.408 nan 8.250 nan 0.000 0.431 65 G N 3.193 111.944 108.800 -0.082 0.000 2.454 65 G HA2 -0.339 3.621 3.960 0.001 0.000 0.225 65 G HA3 -0.339 3.621 3.960 0.001 0.000 0.225 65 G C 1.147 176.024 174.900 -0.039 0.000 1.138 65 G CA 0.501 45.563 45.100 -0.062 0.000 0.667 65 G HN 0.576 nan 8.290 nan 0.000 0.512 66 R N -0.332 120.180 120.500 0.020 0.000 2.057 66 R HA 0.294 4.635 4.340 0.001 0.000 0.224 66 R C 0.455 176.661 176.300 -0.155 0.000 1.136 66 R CA 0.852 56.882 56.100 -0.116 0.000 0.968 66 R CB -0.142 30.002 30.300 -0.260 0.000 0.863 66 R HN 0.333 nan 8.270 nan 0.000 0.433 67 F N 0.935 120.884 119.950 -0.001 0.000 2.421 67 F HA 0.358 4.885 4.527 0.000 0.000 0.358 67 F C 0.183 176.024 175.800 0.067 0.000 1.115 67 F CA -0.899 57.126 58.000 0.042 0.000 1.160 67 F CB 1.160 40.277 39.000 0.195 0.000 1.123 67 F HN -0.001 nan 8.300 nan 0.000 0.508 68 A N 4.868 127.813 122.820 0.208 0.000 2.285 68 A HA 0.700 5.021 4.320 0.001 0.000 0.310 68 A C -1.084 176.750 177.584 0.416 0.000 1.266 68 A CA -0.537 51.669 52.037 0.282 0.000 0.832 68 A CB 0.020 19.079 19.000 0.098 0.000 1.163 68 A HN 0.441 nan 8.150 nan 0.000 0.499 69 F N 2.053 122.131 119.950 0.214 0.000 2.412 69 F HA 0.550 5.078 4.527 0.001 0.000 0.348 69 F C 1.216 177.038 175.800 0.036 0.000 1.102 69 F CA -0.465 57.511 58.000 -0.041 0.000 1.196 69 F CB 1.323 40.217 39.000 -0.177 0.000 1.144 69 F HN 0.639 nan 8.300 nan 0.000 0.541 70 S N 3.831 119.666 115.700 0.225 0.000 2.811 70 S HA 0.942 5.413 4.470 0.001 0.000 0.311 70 S C -1.143 173.622 174.600 0.276 0.000 1.152 70 S CA -0.816 57.512 58.200 0.213 0.000 0.864 70 S CB 2.298 65.602 63.200 0.173 0.000 1.226 70 S HN 0.787 nan 8.310 nan 0.000 0.541 71 L N -0.359 121.036 121.223 0.286 0.000 2.724 71 L HA 0.734 5.075 4.340 0.001 0.000 0.258 71 L C -2.410 174.616 176.870 0.261 0.000 0.967 71 L CA -0.317 54.692 54.840 0.281 0.000 0.891 71 L CB 1.981 44.178 42.059 0.230 0.000 1.456 71 L HN 0.977 nan 8.230 nan 0.000 0.416 72 E N 1.151 121.480 120.200 0.215 0.000 2.642 72 E HA 0.260 4.610 4.350 0.001 0.000 0.284 72 E C -0.238 176.408 176.600 0.077 0.000 1.039 72 E CA -0.125 56.372 56.400 0.162 0.000 0.777 72 E CB 1.575 31.394 29.700 0.197 0.000 1.473 72 E HN 0.597 nan 8.360 nan 0.000 0.388 73 T N 1.130 115.764 114.554 0.133 0.000 2.803 73 T HA -0.110 4.240 4.350 0.001 0.000 0.269 73 T C 1.300 176.012 174.700 0.019 0.000 1.052 73 T CA 1.981 64.182 62.100 0.168 0.000 1.136 73 T CB 0.052 69.080 68.868 0.267 0.000 0.864 73 T HN 0.424 nan 8.240 nan 0.000 0.467 74 S N 0.846 116.558 115.700 0.020 0.000 2.507 74 S HA 0.141 4.612 4.470 0.001 0.000 0.235 74 S C 1.779 176.339 174.600 -0.067 0.000 0.988 74 S CA 0.642 58.837 58.200 -0.009 0.000 0.944 74 S CB -0.023 63.185 63.200 0.013 0.000 0.762 74 S HN 0.546 nan 8.310 nan 0.000 0.526 75 A N 0.570 123.326 122.820 -0.108 0.000 2.535 75 A HA 0.581 4.902 4.320 0.001 0.000 0.273 75 A C 0.850 178.258 177.584 -0.294 0.000 1.267 75 A CA -0.291 51.660 52.037 -0.143 0.000 0.940 75 A CB -0.177 18.783 19.000 -0.068 0.000 1.101 75 A HN 0.157 nan 8.150 nan 0.000 0.521 76 S N 0.401 115.801 115.700 -0.499 0.000 3.486 76 S HA -0.142 4.329 4.470 0.001 0.000 0.371 76 S C 0.219 174.303 174.600 -0.860 0.000 1.001 76 S CA 1.338 58.925 58.200 -1.022 0.000 1.164 76 S CB -1.466 61.314 63.200 -0.701 0.000 0.911 76 S HN 0.734 nan 8.310 nan 0.000 0.472 77 T N 1.296 115.501 114.554 -0.581 0.000 2.879 77 T HA 0.683 5.034 4.350 0.001 0.000 0.290 77 T C -0.074 174.425 174.700 -0.336 0.000 0.993 77 T CA 0.071 61.902 62.100 -0.448 0.000 0.975 77 T CB 1.819 70.423 68.868 -0.441 0.000 0.981 77 T HN 0.462 nan 8.240 nan 0.000 0.439 78 A N 3.045 125.754 122.820 -0.184 0.000 2.325 78 A HA 0.875 5.195 4.320 0.001 0.000 0.333 78 A C -1.557 175.992 177.584 -0.059 0.000 1.155 78 A CA -0.541 51.530 52.037 0.057 0.000 0.814 78 A CB 0.646 19.809 19.000 0.270 0.000 1.206 78 A HN 0.787 nan 8.150 nan 0.000 0.482 79 Y N -0.034 120.415 120.300 0.248 0.000 2.545 79 Y HA 0.603 5.153 4.550 0.001 0.000 0.348 79 Y C -0.343 175.399 175.900 -0.264 0.000 1.002 79 Y CA -0.753 57.404 58.100 0.095 0.000 1.039 79 Y CB 2.200 40.669 38.460 0.014 0.000 1.271 79 Y HN 0.650 nan 8.280 nan 0.000 0.467 80 L N 2.601 123.548 121.223 -0.460 0.000 2.333 80 L HA 0.564 4.905 4.340 0.001 0.000 0.280 80 L C -0.864 175.739 176.870 -0.446 0.000 1.004 80 L CA -0.406 53.840 54.840 -0.991 0.000 0.820 80 L CB 1.706 42.681 42.059 -1.807 0.000 1.247 80 L HN 0.827 nan 8.230 nan 0.000 0.416 81 E N 4.925 124.945 120.200 -0.299 0.000 2.320 81 E HA 0.727 5.077 4.350 0.001 0.000 0.264 81 E C -1.817 174.644 176.600 -0.232 0.000 0.923 81 E CA -0.705 55.570 56.400 -0.208 0.000 0.796 81 E CB 2.361 31.981 29.700 -0.134 0.000 1.262 81 E HN 0.601 nan 8.360 nan 0.000 0.428 82 L N 2.366 123.526 121.223 -0.105 0.000 2.641 82 L HA 0.374 4.714 4.340 0.001 0.000 0.261 82 L C -0.646 176.202 176.870 -0.037 0.000 0.926 82 L CA -0.675 54.115 54.840 -0.084 0.000 0.917 82 L CB 1.993 44.023 42.059 -0.048 0.000 1.361 82 L HN 0.562 nan 8.230 nan 0.000 0.417 83 K N 1.133 121.524 120.400 -0.015 0.000 2.416 83 K HA 0.401 4.721 4.320 0.001 0.000 0.244 83 K C 0.322 176.942 176.600 0.034 0.000 1.044 83 K CA -0.684 55.608 56.287 0.008 0.000 0.972 83 K CB 1.081 33.591 32.500 0.016 0.000 1.286 83 K HN 0.455 nan 8.250 nan 0.000 0.500 84 N N 0.889 119.610 118.700 0.034 0.000 2.396 84 N HA -0.114 4.627 4.740 0.001 0.000 0.180 84 N C 0.868 176.420 175.510 0.069 0.000 1.028 84 N CA 0.720 53.797 53.050 0.045 0.000 0.893 84 N CB 0.162 38.665 38.487 0.027 0.000 0.967 84 N HN 0.389 nan 8.380 nan 0.000 0.440 85 E N 0.606 120.850 120.200 0.075 0.000 2.265 85 E HA -0.122 4.228 4.350 0.001 0.000 0.196 85 E C 0.679 177.366 176.600 0.146 0.000 0.996 85 E CA 0.788 57.244 56.400 0.095 0.000 0.832 85 E CB -0.021 29.732 29.700 0.088 0.000 0.756 85 E HN 0.356 nan 8.360 nan 0.000 0.491 86 D N 0.221 120.728 120.400 0.179 0.000 2.363 86 D HA -0.042 4.598 4.640 0.001 0.000 0.220 86 D C -0.071 176.363 176.300 0.224 0.000 0.994 86 D CA 0.497 54.667 54.000 0.284 0.000 0.890 86 D CB -0.233 40.753 40.800 0.310 0.000 0.906 86 D HN 0.058 nan 8.370 nan 0.000 0.530 87 T N 1.753 116.389 114.554 0.137 0.000 2.736 87 T HA 0.338 4.688 4.350 0.001 0.000 0.275 87 T C 0.308 175.019 174.700 0.018 0.000 0.962 87 T CA 0.076 62.228 62.100 0.087 0.000 1.214 87 T CB 0.262 69.183 68.868 0.088 0.000 0.904 87 T HN 0.149 nan 8.240 nan 0.000 0.529 88 A N 3.322 126.086 122.820 -0.092 0.000 2.511 88 A HA 0.720 5.040 4.320 0.001 0.000 0.293 88 A C -0.450 176.912 177.584 -0.370 0.000 1.098 88 A CA -1.030 50.866 52.037 -0.234 0.000 0.643 88 A CB 1.128 19.919 19.000 -0.348 0.000 1.302 88 A HN 0.455 nan 8.150 nan 0.000 0.446 89 T N 1.589 115.935 114.554 -0.348 0.000 2.788 89 T HA 0.531 4.882 4.350 0.001 0.000 0.296 89 T C -1.422 173.012 174.700 -0.444 0.000 1.009 89 T CA 0.272 62.138 62.100 -0.390 0.000 0.949 89 T CB -0.201 68.463 68.868 -0.340 0.000 0.946 89 T HN 0.327 nan 8.240 nan 0.000 0.453 90 Y N 3.236 123.507 120.300 -0.048 0.000 2.404 90 Y HA 0.452 5.002 4.550 0.001 0.000 0.344 90 Y C 0.062 175.981 175.900 0.033 0.000 0.995 90 Y CA -1.196 56.975 58.100 0.118 0.000 1.201 90 Y CB -0.074 38.527 38.460 0.235 0.000 1.151 90 Y HN 0.507 nan 8.280 nan 0.000 0.517 91 F N 2.203 122.315 119.950 0.270 0.000 2.432 91 F HA 0.588 5.115 4.527 0.001 0.000 0.329 91 F C 0.291 175.984 175.800 -0.180 0.000 1.076 91 F CA -1.456 56.615 58.000 0.118 0.000 1.018 91 F CB 0.871 40.041 39.000 0.283 0.000 1.201 91 F HN 0.456 nan 8.300 nan 0.000 0.489 92 c N -0.305 118.103 118.600 -0.320 0.000 2.411 92 c HA 0.940 5.510 4.570 0.001 0.000 0.330 92 c C -0.398 173.361 174.090 -0.550 0.000 1.224 92 c CA -0.614 55.175 56.329 -0.900 0.000 1.770 92 c CB 0.516 42.232 42.510 -1.324 0.000 2.297 92 c HN 0.869 nan 8.230 nan 0.000 0.507 93 T N 1.300 115.429 114.554 -0.709 0.000 2.893 93 T HA 0.531 4.882 4.350 0.001 0.000 0.291 93 T C -0.598 173.755 174.700 -0.579 0.000 1.028 93 T CA -0.571 61.071 62.100 -0.763 0.000 0.995 93 T CB 1.359 69.439 68.868 -1.313 0.000 1.051 93 T HN 0.902 nan 8.240 nan 0.000 0.470 94 R N 1.147 121.384 120.500 -0.439 0.000 2.234 94 R HA 0.551 4.892 4.340 0.001 0.000 0.324 94 R C 0.068 176.203 176.300 -0.275 0.000 1.054 94 R CA -0.275 55.617 56.100 -0.347 0.000 0.912 94 R CB 0.264 30.279 30.300 -0.475 0.000 1.030 94 R HN 0.915 nan 8.270 nan 0.000 0.455 95 G N 2.173 110.862 108.800 -0.185 0.000 2.417 95 G HA2 0.236 4.197 3.960 0.001 0.000 0.334 95 G HA3 0.236 4.197 3.960 0.001 0.000 0.334 95 G C -1.260 173.613 174.900 -0.044 0.000 1.150 95 G CA -0.542 44.541 45.100 -0.029 0.000 0.923 95 G HN 0.699 nan 8.290 nan 0.000 0.485 96 D N -1.141 119.236 120.400 -0.039 0.000 2.269 96 D HA 0.402 5.043 4.640 0.001 0.000 0.244 96 D C -0.054 176.139 176.300 -0.178 0.000 0.992 96 D CA -0.723 53.252 54.000 -0.041 0.000 0.894 96 D CB 1.469 42.329 40.800 0.100 0.000 1.248 96 D HN 0.282 nan 8.370 nan 0.000 0.468 97 Y N 1.424 121.693 120.300 -0.052 0.000 2.517 97 Y HA 0.115 4.665 4.550 0.001 0.000 0.281 97 Y C 1.701 177.582 175.900 -0.032 0.000 1.125 97 Y CA 0.142 58.220 58.100 -0.037 0.000 1.283 97 Y CB 0.286 38.741 38.460 -0.008 0.000 1.042 97 Y HN 0.268 nan 8.280 nan 0.000 0.547 98 V N -0.521 119.448 119.914 0.092 0.000 2.521 98 V HA -0.084 4.036 4.120 0.001 0.000 0.239 98 V C 1.254 177.349 176.094 0.003 0.000 1.053 98 V CA 1.410 63.736 62.300 0.044 0.000 1.073 98 V CB -0.099 31.746 31.823 0.036 0.000 0.746 98 V HN 0.304 nan 8.190 nan 0.000 0.476 99 N N -0.931 117.759 118.700 -0.017 0.000 2.648 99 N HA 0.185 4.926 4.740 0.001 0.000 0.234 99 N C -0.232 175.221 175.510 -0.095 0.000 1.034 99 N CA 0.346 53.367 53.050 -0.048 0.000 1.205 99 N CB -0.100 38.364 38.487 -0.038 0.000 1.573 99 N HN 0.229 nan 8.380 nan 0.000 0.615 100 F N 2.247 122.124 119.950 -0.122 0.000 2.388 100 F HA 0.289 4.816 4.527 0.001 0.000 0.358 100 F C 0.756 176.477 175.800 -0.132 0.000 1.122 100 F CA -1.676 56.175 58.000 -0.248 0.000 1.056 100 F CB 0.919 39.650 39.000 -0.448 0.000 1.155 100 F HN 0.198 nan 8.300 nan 0.000 0.461 101 D N 0.474 120.885 120.400 0.019 0.000 2.500 101 D HA 0.125 4.766 4.640 0.001 0.000 0.218 101 D C -0.339 175.991 176.300 0.050 0.000 1.140 101 D CA 0.371 54.404 54.000 0.056 0.000 0.830 101 D CB 0.433 41.230 40.800 -0.004 0.000 1.055 101 D HN 0.149 nan 8.370 nan 0.000 0.512 102 V N 1.525 121.408 119.914 -0.052 0.000 2.443 102 V HA 0.368 4.489 4.120 0.001 0.000 0.293 102 V C -1.240 174.869 176.094 0.024 0.000 1.021 102 V CA -0.813 61.478 62.300 -0.014 0.000 0.848 102 V CB 1.425 33.147 31.823 -0.169 0.000 0.998 102 V HN 0.008 nan 8.190 nan 0.000 0.424 103 W N 2.372 123.634 121.300 -0.063 0.000 2.570 103 W HA 0.738 5.398 4.660 0.001 0.000 0.337 103 W C 0.803 177.318 176.519 -0.006 0.000 1.067 103 W CA -0.475 56.840 57.345 -0.050 0.000 1.229 103 W CB 1.403 30.832 29.460 -0.051 0.000 1.355 103 W HN 0.717 nan 8.180 nan 0.000 0.555 104 G N 0.380 109.321 108.800 0.235 0.000 2.572 104 G HA2 0.437 4.397 3.960 0.001 0.000 0.261 104 G HA3 0.437 4.397 3.960 0.001 0.000 0.261 104 G C 0.542 175.610 174.900 0.281 0.000 1.197 104 G CA -0.111 45.085 45.100 0.161 0.000 0.870 104 G HN 0.715 nan 8.290 nan 0.000 0.548 105 A N -0.444 122.470 122.820 0.156 0.000 2.167 105 A HA 0.549 4.870 4.320 0.001 0.000 0.214 105 A C 1.394 178.995 177.584 0.028 0.000 1.151 105 A CA 1.326 53.448 52.037 0.141 0.000 0.735 105 A CB -0.690 18.350 19.000 0.067 0.000 0.802 105 A HN 2.494 nan 8.150 nan 0.000 0.467 106 G N -2.555 106.181 108.800 -0.106 0.000 2.742 106 G HA2 0.253 4.214 3.960 0.001 0.000 0.686 106 G HA3 0.253 4.214 3.960 0.001 0.000 0.686 106 G C -0.646 174.142 174.900 -0.185 0.000 1.220 106 G CA -0.355 44.489 45.100 -0.428 0.000 0.783 106 G HN 0.621 nan 8.290 nan 0.000 0.646 107 T N 1.937 116.403 114.554 -0.146 0.000 3.050 107 T HA 0.594 4.945 4.350 0.001 0.000 0.310 107 T C 0.108 174.804 174.700 -0.007 0.000 0.978 107 T CA -0.229 61.869 62.100 -0.003 0.000 1.013 107 T CB 1.448 70.385 68.868 0.115 0.000 1.000 107 T HN 0.780 nan 8.240 nan 0.000 0.447 108 T N 3.164 117.699 114.554 -0.033 0.000 2.780 108 T HA 0.455 4.806 4.350 0.001 0.000 0.294 108 T C 0.280 175.005 174.700 0.040 0.000 0.949 108 T CA -0.397 61.679 62.100 -0.039 0.000 1.074 108 T CB 0.790 69.630 68.868 -0.047 0.000 0.910 108 T HN 0.292 nan 8.240 nan 0.000 0.501 109 V N 3.997 123.961 119.914 0.083 0.000 2.472 109 V HA 0.454 4.574 4.120 0.001 0.000 0.290 109 V C 0.339 176.494 176.094 0.101 0.000 1.037 109 V CA -0.611 61.772 62.300 0.137 0.000 0.908 109 V CB 1.978 33.956 31.823 0.257 0.000 0.985 109 V HN 0.959 nan 8.190 nan 0.000 0.454 110 T N 4.284 118.899 114.554 0.101 0.000 2.786 110 T HA 0.537 4.888 4.350 0.001 0.000 0.283 110 T C -0.437 174.348 174.700 0.142 0.000 0.992 110 T CA -0.338 61.834 62.100 0.120 0.000 0.954 110 T CB 1.419 70.358 68.868 0.118 0.000 0.934 110 T HN 0.325 nan 8.240 nan 0.000 0.440 111 V N 2.926 122.920 119.914 0.134 0.000 2.483 111 V HA 0.825 4.946 4.120 0.001 0.000 0.295 111 V C 0.225 176.391 176.094 0.121 0.000 1.035 111 V CA -0.283 62.084 62.300 0.113 0.000 0.896 111 V CB 1.703 33.573 31.823 0.079 0.000 0.986 111 V HN 0.940 nan 8.190 nan 0.000 0.447 112 S N 2.057 117.819 115.700 0.105 0.000 2.727 112 S HA 0.603 5.073 4.470 0.001 0.000 0.278 112 S C 0.183 174.741 174.600 -0.070 0.000 1.186 112 S CA 0.244 58.464 58.200 0.034 0.000 0.836 112 S CB 2.070 65.355 63.200 0.142 0.000 1.186 112 S HN 0.984 nan 8.310 nan 0.000 0.499 113 S N -0.084 115.495 115.700 -0.200 0.000 2.820 113 S HA 0.556 5.026 4.470 0.001 0.000 0.265 113 S C 0.290 174.714 174.600 -0.293 0.000 1.043 113 S CA 0.283 58.370 58.200 -0.188 0.000 1.245 113 S CB 0.162 63.289 63.200 -0.122 0.000 1.187 113 S HN 1.039 nan 8.310 nan 0.000 0.673 114 A N 2.824 125.297 122.820 -0.578 0.000 2.332 114 A HA 0.637 4.958 4.320 0.001 0.000 0.258 114 A C 0.207 177.476 177.584 -0.524 0.000 1.087 114 A CA -0.412 51.240 52.037 -0.642 0.000 0.802 114 A CB 0.427 18.765 19.000 -1.103 0.000 1.042 114 A HN 0.387 nan 8.150 nan 0.000 0.489 115 K N 0.786 121.052 120.400 -0.223 0.000 2.238 115 K HA 0.474 4.795 4.320 0.001 0.000 0.239 115 K C -0.527 176.144 176.600 0.120 0.000 0.987 115 K CA -0.580 55.689 56.287 -0.029 0.000 0.857 115 K CB 0.073 32.571 32.500 -0.004 0.000 1.154 115 K HN 0.545 nan 8.250 nan 0.000 0.439 116 T N 1.899 116.596 114.554 0.237 0.000 2.866 116 T HA 0.068 4.419 4.350 0.001 0.000 0.293 116 T C -0.178 174.668 174.700 0.243 0.000 1.005 116 T CA 0.510 62.799 62.100 0.314 0.000 1.162 116 T CB -0.126 68.871 68.868 0.215 0.000 0.968 116 T HN 0.426 nan 8.240 nan 0.000 0.530 117 T N 6.009 120.743 114.554 0.300 0.000 2.861 117 T HA 0.474 4.824 4.350 0.001 0.000 0.287 117 T C -2.507 172.331 174.700 0.229 0.000 1.003 117 T CA -1.317 60.908 62.100 0.208 0.000 0.977 117 T CB 1.881 70.856 68.868 0.177 0.000 0.996 117 T HN 0.243 nan 8.240 nan 0.000 0.448 118 P HA 0.285 nan 4.420 nan 0.000 0.274 118 P C -2.551 174.759 177.300 0.015 0.000 1.237 118 P CA -1.464 61.712 63.100 0.127 0.000 0.793 118 P CB -0.102 31.654 31.700 0.094 0.000 0.977 119 P HA 0.115 nan 4.420 nan 0.000 0.285 119 P C -0.745 176.456 177.300 -0.165 0.000 1.259 119 P CA -0.120 62.891 63.100 -0.150 0.000 0.794 119 P CB 0.692 32.167 31.700 -0.375 0.000 0.940 120 S N 1.849 117.433 115.700 -0.192 0.000 2.481 120 S HA 0.197 4.668 4.470 0.001 0.000 0.276 120 S C 0.364 174.604 174.600 -0.600 0.000 1.247 120 S CA -0.390 57.586 58.200 -0.373 0.000 1.053 120 S CB -0.025 62.927 63.200 -0.413 0.000 0.925 120 S HN 0.210 nan 8.310 nan 0.000 0.491 121 V N 5.672 125.277 119.914 -0.516 0.000 2.394 121 V HA 0.419 4.540 4.120 0.001 0.000 0.282 121 V C -0.946 174.894 176.094 -0.423 0.000 1.031 121 V CA -0.557 61.500 62.300 -0.404 0.000 0.881 121 V CB 0.432 32.114 31.823 -0.234 0.000 0.982 121 V HN 0.707 nan 8.190 nan 0.000 0.451 122 Y N 5.426 125.716 120.300 -0.017 0.000 2.485 122 Y HA 0.595 5.146 4.550 0.001 0.000 0.345 122 Y C -2.253 173.650 175.900 0.005 0.000 0.998 122 Y CA -3.188 54.910 58.100 -0.004 0.000 1.059 122 Y CB 1.986 40.451 38.460 0.008 0.000 1.234 122 Y HN 0.411 nan 8.280 nan 0.000 0.461 123 P HA 0.255 nan 4.420 nan 0.000 0.285 123 P C -1.191 176.181 177.300 0.120 0.000 1.259 123 P CA -0.298 62.876 63.100 0.124 0.000 0.794 123 P CB 1.704 33.460 31.700 0.093 0.000 0.940 124 L N 3.151 124.451 121.223 0.129 0.000 2.287 124 L HA 0.684 5.024 4.340 0.001 0.000 0.287 124 L C 0.326 177.251 176.870 0.092 0.000 1.022 124 L CA -0.457 54.443 54.840 0.100 0.000 0.814 124 L CB 0.828 42.950 42.059 0.105 0.000 1.217 124 L HN 0.522 nan 8.230 nan 0.000 0.420 125 A N 4.668 127.525 122.820 0.061 0.000 2.469 125 A HA 0.808 5.128 4.320 0.001 0.000 0.299 125 A C -2.108 175.494 177.584 0.030 0.000 1.098 125 A CA -1.275 50.792 52.037 0.050 0.000 0.737 125 A CB 1.058 20.085 19.000 0.045 0.000 1.312 125 A HN 0.603 nan 8.150 nan 0.000 0.414 126 P HA -0.030 nan 4.420 nan 0.000 0.225 126 P C 0.963 178.268 177.300 0.008 0.000 1.141 126 P CA 1.880 64.987 63.100 0.011 0.000 0.774 126 P CB 0.059 31.763 31.700 0.007 0.000 0.760 127 G N -0.292 108.513 108.800 0.009 0.000 2.341 127 G HA2 -0.320 3.640 3.960 0.001 0.000 0.292 127 G HA3 -0.320 3.640 3.960 0.001 0.000 0.292 127 G C 0.694 175.596 174.900 0.003 0.000 1.021 127 G CA 0.410 45.513 45.100 0.005 0.000 0.905 127 G HN 0.218 nan 8.290 nan 0.000 0.508 128 S N -3.053 112.650 115.700 0.004 0.000 3.119 128 S HA -0.261 4.210 4.470 0.001 0.000 0.298 128 S C 1.477 176.078 174.600 0.002 0.000 1.294 128 S CA 1.544 59.745 58.200 0.003 0.000 1.091 128 S CB -1.644 61.558 63.200 0.002 0.000 1.271 128 S HN 2.424 nan 8.310 nan 0.000 0.693 129 A N 0.756 123.577 122.820 0.001 0.000 2.511 129 A HA 0.641 4.961 4.320 0.001 0.000 0.242 129 A C 0.693 178.277 177.584 -0.001 0.000 1.069 129 A CA 0.562 52.599 52.037 0.000 0.000 0.763 129 A CB 0.202 19.202 19.000 -0.000 0.000 1.001 129 A HN 1.228 nan 8.150 nan 0.000 0.498 134 T N -0.128 114.423 114.554 -0.005 0.000 2.590 134 T HA -0.032 4.319 4.350 0.001 0.000 0.257 134 T C 0.528 175.225 174.700 -0.005 0.000 1.080 134 T CA 1.588 63.686 62.100 -0.004 0.000 1.180 134 T CB -0.352 68.515 68.868 -0.002 0.000 0.865 134 T HN 0.668 nan 8.240 nan 0.000 0.403 135 N N 0.893 119.589 118.700 -0.007 0.000 2.518 135 N HA 0.302 5.043 4.740 0.001 0.000 0.254 135 N C 0.252 175.756 175.510 -0.011 0.000 0.979 135 N CA 0.463 53.509 53.050 -0.007 0.000 0.930 135 N CB 1.008 39.492 38.487 -0.006 0.000 1.152 135 N HN 0.580 nan 8.380 nan 0.000 0.505 136 S N 2.503 118.197 115.700 -0.010 0.000 3.260 136 S HA -0.265 4.206 4.470 0.001 0.000 0.398 136 S C 0.048 174.638 174.600 -0.017 0.000 0.995 136 S CA 1.082 59.275 58.200 -0.012 0.000 1.149 136 S CB -1.616 61.578 63.200 -0.011 0.000 0.883 136 S HN 0.641 nan 8.310 nan 0.000 0.469 137 M N -0.739 118.849 119.600 -0.020 0.000 2.644 137 M HA 0.597 5.078 4.480 0.001 0.000 0.273 137 M C -0.954 175.326 176.300 -0.032 0.000 1.253 137 M CA -0.750 54.532 55.300 -0.030 0.000 0.852 137 M CB 2.477 35.056 32.600 -0.036 0.000 1.708 137 M HN 0.093 nan 8.290 nan 0.000 0.471 138 V N -0.297 119.590 119.914 -0.044 0.000 3.040 138 V HA 0.768 4.889 4.120 0.001 0.000 0.312 138 V C -0.619 175.433 176.094 -0.070 0.000 1.115 138 V CA -0.662 61.612 62.300 -0.043 0.000 0.998 138 V CB 2.166 33.969 31.823 -0.033 0.000 1.042 138 V HN 0.918 nan 8.190 nan 0.000 0.433 139 T N 4.689 119.204 114.554 -0.065 0.000 2.906 139 T HA 0.634 4.985 4.350 0.001 0.000 0.302 139 T C -0.753 173.904 174.700 -0.071 0.000 1.002 139 T CA -0.372 61.672 62.100 -0.093 0.000 0.988 139 T CB 0.862 69.691 68.868 -0.065 0.000 0.972 139 T HN 0.311 nan 8.240 nan 0.000 0.447 140 L N 1.868 123.025 121.223 -0.110 0.000 2.397 140 L HA 1.010 5.351 4.340 0.001 0.000 0.266 140 L C 0.929 177.810 176.870 0.018 0.000 1.040 140 L CA -0.649 54.183 54.840 -0.012 0.000 0.800 140 L CB 0.619 42.706 42.059 0.046 0.000 1.324 140 L HN 0.794 nan 8.230 nan 0.000 0.469 141 G N -1.512 107.423 108.800 0.225 0.000 2.663 141 G HA2 0.568 4.529 3.960 0.001 0.000 0.299 141 G HA3 0.568 4.529 3.960 0.001 0.000 0.299 141 G C -2.051 173.126 174.900 0.461 0.000 1.372 141 G CA -0.282 45.027 45.100 0.348 0.000 0.781 141 G HN 0.627 nan 8.290 nan 0.000 0.491 142 c N -0.234 118.581 118.600 0.357 0.000 2.802 142 c HA 0.820 5.391 4.570 0.001 0.000 0.307 142 c C -0.917 173.243 174.090 0.116 0.000 1.222 142 c CA -0.673 55.741 56.329 0.142 0.000 1.580 142 c CB 1.544 44.031 42.510 -0.039 0.000 2.119 142 c HN 0.682 nan 8.230 nan 0.000 0.479 143 L N 3.946 125.214 121.223 0.075 0.000 2.372 143 L HA 0.614 4.955 4.340 0.001 0.000 0.273 143 L C -1.062 175.803 176.870 -0.009 0.000 0.989 143 L CA -0.085 54.801 54.840 0.076 0.000 0.841 143 L CB 1.357 43.501 42.059 0.141 0.000 1.225 143 L HN 0.518 nan 8.230 nan 0.000 0.414 144 V N 5.639 125.535 119.914 -0.031 0.000 2.364 144 V HA 0.449 4.570 4.120 0.001 0.000 0.272 144 V C 0.180 176.272 176.094 -0.004 0.000 1.036 144 V CA -0.520 61.705 62.300 -0.125 0.000 0.880 144 V CB 1.377 33.072 31.823 -0.214 0.000 0.991 144 V HN 0.682 nan 8.190 nan 0.000 0.460 145 K N 3.007 123.391 120.400 -0.027 0.000 2.371 145 K HA 0.641 4.962 4.320 0.001 0.000 0.251 145 K C 0.423 177.105 176.600 0.137 0.000 0.934 145 K CA -0.083 56.266 56.287 0.102 0.000 0.798 145 K CB 1.869 34.427 32.500 0.097 0.000 1.204 145 K HN 0.991 nan 8.250 nan 0.000 0.427 146 G N 3.394 112.301 108.800 0.178 0.000 2.385 146 G HA2 -0.252 3.708 3.960 0.001 0.000 0.294 146 G HA3 -0.252 3.708 3.960 0.001 0.000 0.294 146 G C -0.997 174.020 174.900 0.196 0.000 1.070 146 G CA 0.880 46.060 45.100 0.134 0.000 1.172 146 G HN 0.589 nan 8.290 nan 0.000 0.516 147 Y N -1.361 118.986 120.300 0.078 0.000 2.605 147 Y HA 0.898 5.449 4.550 0.001 0.000 0.343 147 Y C -0.776 175.306 175.900 0.303 0.000 1.036 147 Y CA -3.442 54.689 58.100 0.052 0.000 1.065 147 Y CB 1.469 39.797 38.460 -0.220 0.000 1.288 147 Y HN 0.569 nan 8.280 nan 0.000 0.481 148 F N 3.117 123.164 119.950 0.162 0.000 2.665 148 F HA 0.681 5.208 4.527 0.001 0.000 0.308 148 F C -2.830 173.163 175.800 0.321 0.000 1.112 148 F CA -2.071 56.054 58.000 0.209 0.000 0.972 148 F CB 2.379 41.481 39.000 0.169 0.000 1.295 148 F HN 0.486 nan 8.300 nan 0.000 0.440 149 P HA 0.213 nan 4.420 nan 0.000 0.323 149 P C -1.066 176.017 177.300 -0.362 0.000 1.309 149 P CA -0.050 62.496 63.100 -0.923 0.000 0.739 149 P CB 1.077 32.281 31.700 -0.828 0.000 1.454 150 E N -0.371 119.524 120.200 -0.509 0.000 2.232 150 E HA 0.379 4.730 4.350 0.001 0.000 0.265 150 E C -1.696 174.825 176.600 -0.132 0.000 1.001 150 E CA -1.515 54.712 56.400 -0.289 0.000 0.870 150 E CB 0.440 29.849 29.700 -0.486 0.000 1.175 150 E HN 0.447 nan 8.360 nan 0.000 0.407 151 P HA 0.314 nan 4.420 nan 0.000 0.293 151 P C -0.805 176.561 177.300 0.110 0.000 1.304 151 P CA -0.479 62.625 63.100 0.006 0.000 0.767 151 P CB 0.970 32.657 31.700 -0.022 0.000 1.247 152 V N -0.752 119.181 119.914 0.033 0.000 2.760 152 V HA 0.321 4.441 4.120 0.001 0.000 0.309 152 V C -0.541 175.520 176.094 -0.056 0.000 1.077 152 V CA -0.377 61.887 62.300 -0.060 0.000 0.910 152 V CB 2.342 33.969 31.823 -0.327 0.000 1.008 152 V HN 0.625 nan 8.190 nan 0.000 0.424 153 T N 4.841 119.359 114.554 -0.059 0.000 2.801 153 T HA 0.545 4.896 4.350 0.001 0.000 0.306 153 T C -0.134 174.525 174.700 -0.068 0.000 1.020 153 T CA -0.143 61.930 62.100 -0.045 0.000 0.948 153 T CB 1.160 70.006 68.868 -0.037 0.000 0.962 153 T HN 0.350 nan 8.240 nan 0.000 0.465 163 S N 0.020 115.732 115.700 0.021 0.000 3.631 163 S HA -0.212 4.258 4.470 0.001 0.000 0.366 163 S C 1.369 175.984 174.600 0.025 0.000 0.993 163 S CA 1.284 59.489 58.200 0.008 0.000 1.167 163 S CB -1.494 61.706 63.200 0.001 0.000 0.909 163 S HN 0.992 nan 8.310 nan 0.000 0.478 164 G N -0.438 108.390 108.800 0.045 0.000 2.268 164 G HA2 -0.364 3.597 3.960 0.001 0.000 0.240 164 G HA3 -0.364 3.597 3.960 0.001 0.000 0.240 164 G C 0.905 175.840 174.900 0.059 0.000 1.010 164 G CA 0.590 45.720 45.100 0.051 0.000 0.618 164 G HN 1.071 nan 8.290 nan 0.000 0.516 165 S N 0.094 115.829 115.700 0.059 0.000 2.447 165 S HA 0.221 4.692 4.470 0.001 0.000 0.233 165 S C 1.009 175.645 174.600 0.060 0.000 1.006 165 S CA 0.579 58.809 58.200 0.051 0.000 0.957 165 S CB 0.026 63.253 63.200 0.044 0.000 0.773 165 S HN 0.496 nan 8.310 nan 0.000 0.507 166 L N 2.103 123.383 121.223 0.095 0.000 2.272 166 L HA 0.335 4.676 4.340 0.001 0.000 0.284 166 L C 0.420 177.325 176.870 0.058 0.000 1.045 166 L CA -0.404 54.476 54.840 0.066 0.000 0.842 166 L CB 1.129 43.235 42.059 0.079 0.000 1.224 166 L HN 0.146 nan 8.230 nan 0.000 0.430 167 S N 0.480 116.196 115.700 0.026 0.000 2.583 167 S HA 0.016 4.486 4.470 0.001 0.000 0.203 167 S C 0.849 175.443 174.600 -0.010 0.000 0.952 167 S CA 0.001 58.215 58.200 0.024 0.000 0.887 167 S CB 0.034 63.248 63.200 0.023 0.000 0.857 167 S HN 0.697 nan 8.310 nan 0.000 0.611 168 S N 1.407 117.094 115.700 -0.020 0.000 2.558 168 S HA 0.474 4.944 4.470 0.001 0.000 0.291 168 S C 0.660 175.209 174.600 -0.086 0.000 1.306 168 S CA 0.077 58.255 58.200 -0.036 0.000 1.056 168 S CB -0.387 62.795 63.200 -0.031 0.000 0.836 168 S HN 1.455 nan 8.310 nan 0.000 0.504 172 H N 3.495 122.585 119.070 0.033 0.000 2.716 172 H HA 0.479 5.035 4.556 0.001 0.000 0.260 172 H C -0.014 175.395 175.328 0.135 0.000 1.280 172 H CA 0.256 56.318 56.048 0.023 0.000 1.506 172 H CB 1.373 31.172 29.762 0.063 0.000 1.514 172 H HN 0.758 nan 8.280 nan 0.000 0.502 173 T N 3.498 118.179 114.554 0.212 0.000 2.761 173 T HA 0.284 4.635 4.350 0.001 0.000 0.296 173 T C 0.340 175.111 174.700 0.119 0.000 0.934 173 T CA -0.194 62.059 62.100 0.254 0.000 1.091 173 T CB -0.238 68.742 68.868 0.187 0.000 0.896 173 T HN 0.104 nan 8.240 nan 0.000 0.515 174 F N 5.099 125.110 119.950 0.101 0.000 2.373 174 F HA 0.474 5.001 4.527 0.001 0.000 0.302 174 F C -1.505 174.337 175.800 0.069 0.000 1.247 174 F CA -1.877 56.165 58.000 0.070 0.000 1.169 174 F CB -0.090 38.955 39.000 0.075 0.000 1.309 174 F HN 0.439 nan 8.300 nan 0.000 0.537 175 P HA 0.345 nan 4.420 nan 0.000 0.288 175 P C -1.345 176.068 177.300 0.187 0.000 1.267 175 P CA -0.464 62.726 63.100 0.151 0.000 0.815 175 P CB 1.018 32.778 31.700 0.099 0.000 0.989 176 A N 2.562 125.491 122.820 0.182 0.000 2.531 176 A HA 0.320 4.641 4.320 0.001 0.000 0.236 176 A C -0.029 177.692 177.584 0.228 0.000 1.062 176 A CA 0.425 52.603 52.037 0.236 0.000 0.760 176 A CB -0.207 18.928 19.000 0.226 0.000 0.995 176 A HN 0.391 nan 8.150 nan 0.000 0.501 177 V N 3.057 123.091 119.914 0.199 0.000 2.823 177 V HA 0.367 4.488 4.120 0.001 0.000 0.312 177 V C -0.248 175.861 176.094 0.026 0.000 1.072 177 V CA -0.737 61.633 62.300 0.115 0.000 0.937 177 V CB 1.755 33.631 31.823 0.088 0.000 1.013 177 V HN 0.833 nan 8.190 nan 0.000 0.430 178 L N 2.968 124.141 121.223 -0.083 0.000 2.418 178 L HA 0.476 4.817 4.340 0.001 0.000 0.265 178 L C 0.070 176.873 176.870 -0.111 0.000 1.143 178 L CA 0.605 55.312 54.840 -0.222 0.000 0.809 178 L CB 0.935 42.846 42.059 -0.246 0.000 1.124 178 L HN 0.700 nan 8.230 nan 0.000 0.456 179 Q N 2.568 122.299 119.800 -0.115 0.000 2.374 179 Q HA 0.416 4.757 4.340 0.001 0.000 0.250 179 Q C -0.391 175.562 176.000 -0.078 0.000 0.918 179 Q CA -0.403 55.363 55.803 -0.061 0.000 0.778 179 Q CB 1.702 30.427 28.738 -0.022 0.000 1.328 179 Q HN 0.751 nan 8.270 nan 0.000 0.445 184 L N 1.583 122.703 121.223 -0.172 0.000 2.334 184 L HA 0.464 4.805 4.340 0.001 0.000 0.273 184 L C -0.579 176.141 176.870 -0.250 0.000 1.013 184 L CA -0.941 53.834 54.840 -0.108 0.000 0.816 184 L CB 1.194 43.250 42.059 -0.005 0.000 1.278 184 L HN -0.148 nan 8.230 nan 0.000 0.431 185 Y N 0.315 120.447 120.300 -0.281 0.000 2.301 185 Y HA 0.333 4.884 4.550 0.001 0.000 0.328 185 Y C 0.629 176.428 175.900 -0.169 0.000 1.242 185 Y CA -0.120 57.746 58.100 -0.391 0.000 1.323 185 Y CB 1.158 39.066 38.460 -0.920 0.000 1.266 185 Y HN 0.406 nan 8.280 nan 0.000 0.527 186 T N 4.233 118.894 114.554 0.179 0.000 2.861 186 T HA 0.672 5.022 4.350 0.001 0.000 0.287 186 T C -1.449 173.425 174.700 0.290 0.000 1.003 186 T CA -0.701 61.546 62.100 0.245 0.000 0.977 186 T CB 1.076 70.023 68.868 0.133 0.000 0.996 186 T HN 0.485 nan 8.240 nan 0.000 0.448 187 L N 0.502 121.890 121.223 0.276 0.000 2.518 187 L HA 0.993 5.333 4.340 0.001 0.000 0.257 187 L C -0.631 176.333 176.870 0.157 0.000 0.980 187 L CA -0.825 54.148 54.840 0.223 0.000 0.837 187 L CB 1.836 44.043 42.059 0.248 0.000 1.410 187 L HN 0.655 nan 8.230 nan 0.000 0.410 188 S N 0.318 116.119 115.700 0.169 0.000 2.627 188 S HA 0.935 5.406 4.470 0.001 0.000 0.283 188 S C -0.686 174.079 174.600 0.274 0.000 1.127 188 S CA -0.358 57.934 58.200 0.152 0.000 0.863 188 S CB 1.550 64.788 63.200 0.063 0.000 1.121 188 S HN 1.186 nan 8.310 nan 0.000 0.479 189 S N 0.286 116.176 115.700 0.318 0.000 2.599 189 S HA 0.867 5.337 4.470 0.001 0.000 0.287 189 S C -1.146 173.712 174.600 0.429 0.000 1.105 189 S CA -0.274 58.198 58.200 0.453 0.000 0.899 189 S CB 1.486 64.990 63.200 0.508 0.000 1.100 189 S HN 1.664 nan 8.310 nan 0.000 0.482 190 S N 1.533 117.406 115.700 0.289 0.000 2.548 190 S HA 0.756 5.227 4.470 0.001 0.000 0.276 190 S C -1.387 172.975 174.600 -0.396 0.000 1.129 190 S CA -0.646 57.560 58.200 0.010 0.000 0.931 190 S CB 1.377 64.617 63.200 0.067 0.000 1.068 190 S HN 0.851 nan 8.310 nan 0.000 0.480 191 V N 2.223 121.656 119.914 -0.803 0.000 2.604 191 V HA 0.699 4.820 4.120 0.001 0.000 0.305 191 V C -0.528 175.283 176.094 -0.472 0.000 1.043 191 V CA -0.179 61.632 62.300 -0.815 0.000 0.888 191 V CB 2.250 33.284 31.823 -1.315 0.000 0.995 191 V HN 1.095 nan 8.190 nan 0.000 0.429 192 T N 6.036 120.384 114.554 -0.342 0.000 2.801 192 T HA 0.552 4.903 4.350 0.001 0.000 0.306 192 T C -0.486 174.110 174.700 -0.172 0.000 1.020 192 T CA -0.226 61.743 62.100 -0.219 0.000 0.948 192 T CB 0.646 69.397 68.868 -0.195 0.000 0.962 192 T HN 0.759 nan 8.240 nan 0.000 0.465 193 V N 3.463 123.296 119.914 -0.135 0.000 2.881 193 V HA 0.707 4.827 4.120 0.001 0.000 0.316 193 V C -2.735 173.322 176.094 -0.062 0.000 1.070 193 V CA -3.397 58.848 62.300 -0.092 0.000 0.976 193 V CB 1.153 32.931 31.823 -0.075 0.000 1.038 193 V HN 0.435 nan 8.190 nan 0.000 0.446 194 P HA 0.065 nan 4.420 nan 0.000 0.261 194 P C 0.788 178.072 177.300 -0.025 0.000 1.173 194 P CA 0.531 63.612 63.100 -0.031 0.000 0.760 194 P CB 0.505 32.190 31.700 -0.024 0.000 0.783 195 S N 0.127 115.814 115.700 -0.021 0.000 2.660 195 S HA 0.003 4.474 4.470 0.001 0.000 0.228 195 S C 0.730 175.324 174.600 -0.009 0.000 0.966 195 S CA 0.021 58.212 58.200 -0.015 0.000 0.940 195 S CB -0.635 62.557 63.200 -0.013 0.000 0.773 195 S HN 0.383 nan 8.310 nan 0.000 0.535 203 S N 0.142 115.849 115.700 0.012 0.000 2.336 203 S HA -0.036 4.435 4.470 0.001 0.000 0.214 203 S C 0.915 175.523 174.600 0.014 0.000 1.032 203 S CA 0.976 59.182 58.200 0.010 0.000 1.001 203 S CB 0.037 63.241 63.200 0.007 0.000 0.953 203 S HN 0.231 nan 8.310 nan 0.000 0.430 204 E N 1.165 121.374 120.200 0.015 0.000 2.342 204 E HA 0.264 4.615 4.350 0.001 0.000 0.257 204 E C -0.051 176.566 176.600 0.029 0.000 1.150 204 E CA -0.061 56.351 56.400 0.020 0.000 0.926 204 E CB 0.102 29.813 29.700 0.019 0.000 1.074 204 E HN 0.246 nan 8.360 nan 0.000 0.449 205 T N 0.196 114.771 114.554 0.035 0.000 2.882 205 T HA 0.335 4.686 4.350 0.001 0.000 0.287 205 T C -0.578 174.164 174.700 0.071 0.000 1.014 205 T CA -0.373 61.755 62.100 0.046 0.000 1.049 205 T CB 0.550 69.440 68.868 0.038 0.000 1.001 205 T HN 0.094 nan 8.240 nan 0.000 0.525 206 V N 3.534 123.508 119.914 0.101 0.000 2.524 206 V HA 0.417 4.538 4.120 0.001 0.000 0.297 206 V C -0.305 175.905 176.094 0.194 0.000 1.035 206 V CA -0.729 61.678 62.300 0.177 0.000 0.867 206 V CB 2.111 34.053 31.823 0.199 0.000 1.004 206 V HN 1.042 nan 8.190 nan 0.000 0.426 207 T N 3.232 117.879 114.554 0.155 0.000 2.856 207 T HA 0.519 4.869 4.350 0.001 0.000 0.283 207 T C -0.349 174.245 174.700 -0.177 0.000 1.008 207 T CA -0.512 61.591 62.100 0.005 0.000 0.997 207 T CB 1.538 70.396 68.868 -0.017 0.000 0.992 207 T HN 0.902 nan 8.240 nan 0.000 0.454 208 c N 2.516 120.817 118.600 -0.497 0.000 2.379 208 c HA 0.750 5.320 4.570 0.001 0.000 0.323 208 c C -0.636 173.136 174.090 -0.532 0.000 1.262 208 c CA -1.009 54.715 56.329 -1.008 0.000 1.581 208 c CB -0.511 41.011 42.510 -1.647 0.000 2.221 208 c HN 0.892 nan 8.230 nan 0.000 0.497 209 N N 2.834 121.288 118.700 -0.409 0.000 2.621 209 N HA 0.431 5.171 4.740 0.001 0.000 0.237 209 N C -0.447 174.933 175.510 -0.217 0.000 0.997 209 N CA -0.400 52.506 53.050 -0.241 0.000 0.918 209 N CB 1.744 40.136 38.487 -0.159 0.000 1.122 209 N HN 0.847 nan 8.380 nan 0.000 0.510 210 V N 0.890 120.680 119.914 -0.206 0.000 2.383 210 V HA 0.851 4.972 4.120 0.001 0.000 0.275 210 V C -0.052 175.962 176.094 -0.134 0.000 1.036 210 V CA -0.638 61.552 62.300 -0.184 0.000 0.889 210 V CB 0.472 32.161 31.823 -0.223 0.000 0.985 210 V HN 0.586 nan 8.190 nan 0.000 0.459 211 A N 5.436 128.195 122.820 -0.102 0.000 2.324 211 A HA 0.662 4.982 4.320 0.001 0.000 0.330 211 A C -0.357 177.221 177.584 -0.010 0.000 1.165 211 A CA -0.585 51.419 52.037 -0.055 0.000 0.813 211 A CB 0.711 19.680 19.000 -0.051 0.000 1.197 211 A HN 1.246 nan 8.150 nan 0.000 0.484 212 H N 4.088 123.092 119.070 -0.109 0.000 2.917 212 H HA 0.293 4.850 4.556 0.001 0.000 0.279 212 H C -2.500 172.793 175.328 -0.058 0.000 1.211 212 H CA -1.724 54.262 56.048 -0.104 0.000 1.534 212 H CB 1.746 31.436 29.762 -0.119 0.000 1.581 212 H HN 0.398 nan 8.280 nan 0.000 0.510 213 P HA -0.086 nan 4.420 nan 0.000 0.216 213 P C 1.581 178.719 177.300 -0.271 0.000 1.153 213 P CA 1.758 64.750 63.100 -0.180 0.000 0.848 213 P CB 0.169 31.798 31.700 -0.118 0.000 0.787 214 A N 0.239 122.804 122.820 -0.425 0.000 2.009 214 A HA -0.250 4.071 4.320 0.001 0.000 0.222 214 A C 2.116 179.537 177.584 -0.272 0.000 1.175 214 A CA 2.685 54.504 52.037 -0.364 0.000 0.651 214 A CB -1.511 17.241 19.000 -0.414 0.000 0.815 214 A HN 0.404 nan 8.150 nan 0.000 0.459 215 S N -3.222 112.288 115.700 -0.316 0.000 2.603 215 S HA 0.360 4.831 4.470 0.001 0.000 0.232 215 S C 0.491 175.065 174.600 -0.043 0.000 1.016 215 S CA 0.729 58.886 58.200 -0.072 0.000 0.976 215 S CB -0.064 63.187 63.200 0.085 0.000 0.921 215 S HN 0.793 nan 8.310 nan 0.000 0.516 216 S N 1.402 117.054 115.700 -0.081 0.000 3.628 216 S HA -0.117 4.354 4.470 0.001 0.000 0.373 216 S C -0.080 174.511 174.600 -0.015 0.000 0.968 216 S CA 0.939 59.112 58.200 -0.045 0.000 1.215 216 S CB -2.027 61.151 63.200 -0.036 0.000 0.912 216 S HN 0.816 nan 8.310 nan 0.000 0.495 217 T N 1.551 116.106 114.554 0.001 0.000 2.863 217 T HA 0.659 5.010 4.350 0.001 0.000 0.285 217 T C -0.256 174.442 174.700 -0.004 0.000 1.009 217 T CA -0.809 61.298 62.100 0.013 0.000 0.989 217 T CB 2.165 71.061 68.868 0.046 0.000 1.004 217 T HN 0.401 nan 8.240 nan 0.000 0.455 218 K N 1.757 122.143 120.400 -0.023 0.000 2.535 218 K HA 0.644 4.965 4.320 0.001 0.000 0.250 218 K C -1.985 174.582 176.600 -0.054 0.000 0.948 218 K CA -0.699 55.562 56.287 -0.043 0.000 0.796 218 K CB 1.583 34.057 32.500 -0.042 0.000 1.216 218 K HN 0.403 nan 8.250 nan 0.000 0.432 219 V N 3.547 123.413 119.914 -0.079 0.000 2.409 219 V HA 0.252 4.373 4.120 0.001 0.000 0.290 219 V C -1.118 174.914 176.094 -0.104 0.000 1.017 219 V CA -0.926 61.324 62.300 -0.084 0.000 0.841 219 V CB 1.502 33.265 31.823 -0.100 0.000 1.003 219 V HN 0.817 nan 8.190 nan 0.000 0.426 220 D N 3.551 123.899 120.400 -0.088 0.000 2.255 220 D HA 0.594 5.234 4.640 0.001 0.000 0.249 220 D C -0.176 176.070 176.300 -0.089 0.000 1.078 220 D CA -0.265 53.674 54.000 -0.101 0.000 0.896 220 D CB 1.721 42.475 40.800 -0.076 0.000 1.194 220 D HN 0.377 nan 8.370 nan 0.000 0.429 221 K N 1.436 121.770 120.400 -0.111 0.000 2.578 221 K HA 0.365 4.686 4.320 0.001 0.000 0.250 221 K C -1.286 175.276 176.600 -0.063 0.000 0.955 221 K CA -0.766 55.477 56.287 -0.074 0.000 0.825 221 K CB 0.906 33.356 32.500 -0.084 0.000 1.151 221 K HN -0.023 nan 8.250 nan 0.000 0.432 222 K N 3.740 124.129 120.400 -0.019 0.000 2.172 222 K HA 0.435 4.756 4.320 0.001 0.000 0.276 222 K C 0.100 176.723 176.600 0.039 0.000 1.013 222 K CA -0.588 55.705 56.287 0.010 0.000 0.913 222 K CB 0.673 33.183 32.500 0.017 0.000 1.055 222 K HN 0.402 nan 8.250 nan 0.000 0.461 227 P HA 0.421 nan 4.420 nan 0.000 0.266 227 P C -0.568 176.743 177.300 0.018 0.000 1.193 227 P CA 0.236 63.349 63.100 0.021 0.000 0.770 227 P CB 0.286 31.996 31.700 0.017 0.000 0.836 228 R N 0.000 120.510 120.500 0.017 0.000 2.786 228 R HA 0.000 4.341 4.340 0.001 0.000 0.208 228 R CA 0.000 56.108 56.100 0.012 0.000 0.921 228 R CB 0.000 30.308 30.300 0.014 0.000 0.687 228 R HN 0.000 nan 8.270 nan 0.000 0.535