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 1c1e_1_H DATA FIRST_RESID 1 DATA SEQUENCE QIQLVQSGPE LKKPGETVKI ScKASGYMFT NYGMNWVKQA PGKALKLMGW DATA SEQUENCE IPYTGESTFA DDFKGRFAFF LETSATTAYL QLKNEDMATY FcARGTTIVM DATA SEQUENCE DYWGQGTSLT 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 0.000 175.949 176.000 -0.085 0.000 1.003 1 Q CA 0.000 55.761 55.803 -0.071 0.000 1.022 1 Q CB 0.000 28.708 28.738 -0.051 0.000 1.108 2 I N 3.516 123.979 120.570 -0.179 0.000 2.752 2 I HA 0.000 4.170 4.170 0.000 0.000 0.286 2 I C 0.172 176.207 176.117 -0.136 0.000 1.180 2 I CA 1.277 62.461 61.300 -0.193 0.000 1.404 2 I CB -0.199 37.404 38.000 -0.661 0.000 1.389 2 I HN 0.248 nan 8.210 nan 0.000 0.549 3 Q N 6.283 126.083 119.800 0.000 0.000 2.347 3 Q HA 0.605 4.945 4.340 0.000 0.000 0.271 3 Q C -1.279 174.759 176.000 0.064 0.000 1.064 3 Q CA -0.751 55.059 55.803 0.012 0.000 0.800 3 Q CB 3.176 31.914 28.738 0.000 0.000 1.304 3 Q HN 0.562 nan 8.270 nan 0.000 0.438 4 L N 3.235 124.492 121.223 0.057 0.000 2.401 4 L HA 0.464 4.804 4.340 0.000 0.000 0.263 4 L C -0.970 175.927 176.870 0.045 0.000 1.004 4 L CA -0.734 54.139 54.840 0.055 0.000 0.881 4 L CB 1.665 43.750 42.059 0.043 0.000 1.219 4 L HN 0.308 nan 8.230 nan 0.000 0.441 5 V N 3.013 122.943 119.914 0.027 0.000 2.333 5 V HA 0.303 4.423 4.120 0.000 0.000 0.274 5 V C 0.191 176.300 176.094 0.025 0.000 1.028 5 V CA -0.606 61.711 62.300 0.028 0.000 0.851 5 V CB 1.280 33.112 31.823 0.015 0.000 1.000 5 V HN 0.697 nan 8.190 nan 0.000 0.456 6 Q N 2.196 122.026 119.800 0.050 0.000 2.260 6 Q HA 0.447 4.787 4.340 0.000 0.000 0.238 6 Q C 0.481 176.513 176.000 0.054 0.000 0.948 6 Q CA -0.431 55.411 55.803 0.065 0.000 0.895 6 Q CB 1.597 30.400 28.738 0.108 0.000 1.218 6 Q HN 0.874 nan 8.270 nan 0.000 0.470 7 S N 0.110 115.844 115.700 0.057 0.000 2.584 7 S HA 0.330 4.800 4.470 0.000 0.000 0.270 7 S C 0.606 175.235 174.600 0.049 0.000 1.346 7 S CA -0.495 57.734 58.200 0.048 0.000 1.018 7 S CB 0.698 63.930 63.200 0.054 0.000 0.899 7 S HN 0.716 nan 8.310 nan 0.000 0.542 8 G N 1.422 110.245 108.800 0.039 0.000 2.750 8 G HA2 0.387 4.347 3.960 0.000 0.000 0.250 8 G HA3 0.387 4.347 3.960 0.000 0.000 0.250 8 G C -2.363 172.557 174.900 0.033 0.000 1.230 8 G CA -1.147 43.972 45.100 0.031 0.000 0.883 8 G HN 0.703 nan 8.290 nan 0.000 0.573 9 P HA 0.131 nan 4.420 nan 0.000 0.268 9 P C -0.565 176.751 177.300 0.027 0.000 1.208 9 P CA 0.297 63.410 63.100 0.023 0.000 0.777 9 P CB 0.856 32.560 31.700 0.006 0.000 0.875 10 E N 1.292 121.515 120.200 0.038 0.000 2.238 10 E HA 0.455 4.805 4.350 0.000 0.000 0.267 10 E C -0.983 175.644 176.600 0.046 0.000 0.887 10 E CA -0.852 55.572 56.400 0.041 0.000 0.769 10 E CB 1.972 31.700 29.700 0.046 0.000 1.187 10 E HN 0.255 nan 8.360 nan 0.000 0.416 11 L N 3.248 124.497 121.223 0.043 0.000 2.372 11 L HA 0.423 4.763 4.340 0.000 0.000 0.273 11 L C -0.832 176.086 176.870 0.079 0.000 0.989 11 L CA -0.360 54.516 54.840 0.060 0.000 0.841 11 L CB 0.634 42.710 42.059 0.029 0.000 1.225 11 L HN 0.407 nan 8.230 nan 0.000 0.414 12 K N 3.847 124.308 120.400 0.101 0.000 2.480 12 K HA 0.568 4.888 4.320 0.000 0.000 0.258 12 K C -0.886 175.776 176.600 0.104 0.000 0.990 12 K CA -0.905 55.434 56.287 0.086 0.000 0.857 12 K CB 2.951 35.483 32.500 0.054 0.000 1.384 12 K HN 0.415 nan 8.250 nan 0.000 0.446 13 K N 1.219 121.664 120.400 0.074 0.000 2.156 13 K HA 0.447 4.767 4.320 0.000 0.000 0.250 13 K C -2.610 174.011 176.600 0.035 0.000 0.955 13 K CA -2.090 54.233 56.287 0.060 0.000 0.855 13 K CB 0.582 33.108 32.500 0.043 0.000 1.101 13 K HN 0.168 nan 8.250 nan 0.000 0.434 14 P HA -0.125 nan 4.420 nan 0.000 0.264 14 P C 0.744 178.044 177.300 0.001 0.000 1.179 14 P CA 1.188 64.297 63.100 0.015 0.000 0.763 14 P CB 0.275 31.981 31.700 0.010 0.000 0.806 15 G N 1.085 109.879 108.800 -0.011 0.000 2.225 15 G HA2 -0.228 3.732 3.960 0.000 0.000 0.254 15 G HA3 -0.228 3.732 3.960 0.000 0.000 0.254 15 G C 0.223 175.105 174.900 -0.030 0.000 0.988 15 G CA -0.099 44.986 45.100 -0.024 0.000 0.625 15 G HN 0.563 nan 8.290 nan 0.000 0.527 16 E N 0.156 120.344 120.200 -0.021 0.000 2.622 16 E HA 0.549 4.899 4.350 0.000 0.000 0.255 16 E C 0.407 176.980 176.600 -0.046 0.000 1.313 16 E CA 0.240 56.625 56.400 -0.024 0.000 1.011 16 E CB 0.817 30.515 29.700 -0.004 0.000 1.173 16 E HN 0.344 nan 8.360 nan 0.000 0.601 17 T N -1.688 112.838 114.554 -0.047 0.000 2.887 17 T HA 0.510 4.860 4.350 0.000 0.000 0.288 17 T C -1.127 173.541 174.700 -0.054 0.000 1.021 17 T CA -0.748 61.309 62.100 -0.071 0.000 1.000 17 T CB 1.582 70.405 68.868 -0.074 0.000 1.034 17 T HN 0.193 nan 8.240 nan 0.000 0.467 18 V N 2.331 122.199 119.914 -0.077 0.000 2.914 18 V HA 0.823 4.944 4.120 0.000 0.000 0.314 18 V C -1.280 174.778 176.094 -0.061 0.000 1.084 18 V CA -0.876 61.390 62.300 -0.057 0.000 0.963 18 V CB 2.260 34.045 31.823 -0.063 0.000 1.025 18 V HN 1.046 nan 8.190 nan 0.000 0.432 19 K N 5.020 125.412 120.400 -0.012 0.000 2.502 19 K HA 0.648 4.968 4.320 0.000 0.000 0.254 19 K C -1.303 175.327 176.600 0.051 0.000 0.947 19 K CA -0.076 56.234 56.287 0.039 0.000 0.834 19 K CB 1.566 34.136 32.500 0.118 0.000 1.112 19 K HN 0.594 nan 8.250 nan 0.000 0.427 20 I N 2.854 123.405 120.570 -0.031 0.000 2.339 20 I HA 0.264 4.435 4.170 0.000 0.000 0.290 20 I C -0.030 176.091 176.117 0.007 0.000 0.994 20 I CA -0.522 60.766 61.300 -0.019 0.000 1.191 20 I CB 1.799 39.738 38.000 -0.101 0.000 1.343 20 I HN 0.571 nan 8.210 nan 0.000 0.458 21 S N 4.439 120.141 115.700 0.002 0.000 2.617 21 S HA 0.521 4.991 4.470 0.000 0.000 0.283 21 S C -0.526 174.045 174.600 -0.048 0.000 1.189 21 S CA -0.755 57.289 58.200 -0.259 0.000 1.036 21 S CB 1.832 64.837 63.200 -0.324 0.000 1.014 21 S HN 0.730 nan 8.310 nan 0.000 0.522 22 c N 3.252 121.778 118.600 -0.122 0.000 2.534 22 c HA 0.521 5.091 4.570 0.000 0.000 0.309 22 c C -0.213 173.823 174.090 -0.091 0.000 1.072 22 c CA -0.685 55.616 56.329 -0.048 0.000 1.441 22 c CB -0.674 41.776 42.510 -0.101 0.000 1.906 22 c HN 1.051 nan 8.230 nan 0.000 0.429 23 K N 4.426 124.780 120.400 -0.077 0.000 2.310 23 K HA 0.599 4.919 4.320 0.000 0.000 0.290 23 K C 0.342 176.921 176.600 -0.034 0.000 1.077 23 K CA 0.038 56.277 56.287 -0.079 0.000 0.922 23 K CB 0.702 33.160 32.500 -0.070 0.000 1.057 23 K HN 0.837 nan 8.250 nan 0.000 0.479 24 A N 2.988 125.794 122.820 -0.023 0.000 2.264 24 A HA 0.681 5.001 4.320 0.000 0.000 0.304 24 A C -0.699 176.819 177.584 -0.110 0.000 1.100 24 A CA -0.336 51.719 52.037 0.029 0.000 0.839 24 A CB 0.773 19.881 19.000 0.180 0.000 1.121 24 A HN 0.865 nan 8.150 nan 0.000 0.496 25 S N -2.118 113.516 115.700 -0.109 0.000 2.645 25 S HA 0.584 5.054 4.470 0.000 0.000 0.268 25 S C 0.334 174.912 174.600 -0.035 0.000 1.110 25 S CA 0.116 58.229 58.200 -0.145 0.000 0.823 25 S CB 0.547 63.702 63.200 -0.075 0.000 1.091 25 S HN 2.622 nan 8.310 nan 0.000 0.466 26 G N -0.151 108.625 108.800 -0.039 0.000 2.184 26 G HA2 -0.137 3.823 3.960 0.000 0.000 0.264 26 G HA3 -0.137 3.823 3.960 0.000 0.000 0.264 26 G C -0.236 174.741 174.900 0.128 0.000 0.975 26 G CA 1.321 46.438 45.100 0.028 0.000 0.642 26 G HN 2.186 nan 8.290 nan 0.000 0.536 27 Y N -3.910 116.385 120.300 -0.009 0.000 2.656 27 Y HA 0.760 5.310 4.550 0.000 0.000 0.334 27 Y C -0.406 175.576 175.900 0.137 0.000 1.179 27 Y CA -2.095 56.032 58.100 0.044 0.000 1.050 27 Y CB 0.615 39.047 38.460 -0.048 0.000 1.308 27 Y HN 0.268 nan 8.280 nan 0.000 0.456 28 M N 3.988 123.804 119.600 0.360 0.000 2.538 28 M HA 0.183 4.663 4.480 0.000 0.000 0.327 28 M C 0.076 176.566 176.300 0.316 0.000 1.545 28 M CA -1.120 54.324 55.300 0.240 0.000 1.380 28 M CB -1.027 31.706 32.600 0.221 0.000 1.657 28 M HN 0.864 nan 8.290 nan 0.000 0.459 29 F N 2.986 122.853 119.950 -0.138 0.000 2.147 29 F HA -0.240 4.287 4.527 0.000 0.000 0.301 29 F C 1.695 177.574 175.800 0.132 0.000 1.084 29 F CA 2.548 60.500 58.000 -0.080 0.000 1.268 29 F CB -0.130 38.763 39.000 -0.178 0.000 1.009 29 F HN 0.642 nan 8.300 nan 0.000 0.486 30 T N -1.967 112.704 114.554 0.194 0.000 3.215 30 T HA 0.026 4.376 4.350 0.000 0.000 0.254 30 T C 0.970 175.664 174.700 -0.009 0.000 1.149 30 T CA 0.571 62.713 62.100 0.069 0.000 1.042 30 T CB -0.432 68.524 68.868 0.147 0.000 0.966 30 T HN 0.217 nan 8.240 nan 0.000 0.534 31 N N 0.259 118.953 118.700 -0.009 0.000 2.184 31 N HA 0.239 4.979 4.740 0.000 0.000 0.206 31 N C -1.024 174.220 175.510 -0.444 0.000 1.151 31 N CA -0.175 52.748 53.050 -0.210 0.000 0.878 31 N CB 0.433 38.738 38.487 -0.303 0.000 1.014 31 N HN 0.508 nan 8.380 nan 0.000 0.512 32 Y N -0.840 119.376 120.300 -0.140 0.000 2.553 32 Y HA 0.633 5.183 4.550 0.000 0.000 0.347 32 Y C 0.841 176.566 175.900 -0.293 0.000 1.019 32 Y CA -1.553 56.425 58.100 -0.203 0.000 1.032 32 Y CB 1.370 39.721 38.460 -0.183 0.000 1.284 32 Y HN -0.177 nan 8.280 nan 0.000 0.466 33 G N 1.072 109.792 108.800 -0.133 0.000 2.507 33 G HA2 0.469 4.429 3.960 0.000 0.000 0.271 33 G HA3 0.469 4.429 3.960 0.000 0.000 0.271 33 G C -1.142 173.629 174.900 -0.215 0.000 1.189 33 G CA -0.516 44.473 45.100 -0.184 0.000 0.859 33 G HN 0.441 nan 8.290 nan 0.000 0.542 34 M N 1.701 121.169 119.600 -0.219 0.000 2.167 34 M HA 0.320 4.800 4.480 0.000 0.000 0.333 34 M C -0.273 175.788 176.300 -0.397 0.000 1.030 34 M CA -0.850 54.247 55.300 -0.338 0.000 0.963 34 M CB 0.781 33.192 32.600 -0.315 0.000 1.589 34 M HN 0.520 nan 8.290 nan 0.000 0.431 35 N N 3.148 121.543 118.700 -0.509 0.000 2.472 35 N HA 0.466 5.206 4.740 0.000 0.000 0.289 35 N C -1.649 173.460 175.510 -0.669 0.000 1.156 35 N CA -0.268 52.523 53.050 -0.431 0.000 0.940 35 N CB 1.344 39.609 38.487 -0.369 0.000 1.200 35 N HN 0.592 nan 8.380 nan 0.000 0.511 36 W N 0.409 121.523 121.300 -0.310 0.000 2.785 36 W HA 0.506 5.166 4.660 0.000 0.000 0.333 36 W C -0.834 175.663 176.519 -0.035 0.000 1.062 36 W CA -0.597 56.642 57.345 -0.177 0.000 1.233 36 W CB 1.499 30.834 29.460 -0.209 0.000 1.413 36 W HN -0.010 nan 8.180 nan 0.000 0.489 37 V N 3.076 123.187 119.914 0.329 0.000 2.709 37 V HA 0.440 4.560 4.120 0.000 0.000 0.308 37 V C -0.468 175.865 176.094 0.398 0.000 1.062 37 V CA -1.486 61.016 62.300 0.335 0.000 0.901 37 V CB 1.768 33.823 31.823 0.387 0.000 1.003 37 V HN 0.426 nan 8.190 nan 0.000 0.425 38 K N 3.406 123.953 120.400 0.245 0.000 2.182 38 K HA 0.652 4.972 4.320 0.000 0.000 0.262 38 K C -0.907 175.749 176.600 0.093 0.000 0.957 38 K CA -0.573 55.730 56.287 0.027 0.000 0.842 38 K CB 1.684 34.200 32.500 0.027 0.000 1.099 38 K HN 0.787 nan 8.250 nan 0.000 0.438 39 Q N 2.988 122.785 119.800 -0.006 0.000 2.294 39 Q HA 0.421 4.761 4.340 0.000 0.000 0.264 39 Q C -1.710 174.293 176.000 0.004 0.000 0.992 39 Q CA -0.635 55.221 55.803 0.088 0.000 0.747 39 Q CB 1.862 30.751 28.738 0.251 0.000 1.262 39 Q HN 0.752 nan 8.270 nan 0.000 0.452 40 A N 5.086 127.926 122.820 0.033 0.000 2.363 40 A HA 0.539 4.860 4.320 0.000 0.000 0.270 40 A C -2.237 175.375 177.584 0.046 0.000 1.121 40 A CA -1.348 50.708 52.037 0.033 0.000 0.800 40 A CB -0.054 18.979 19.000 0.056 0.000 1.052 40 A HN 0.620 nan 8.150 nan 0.000 0.493 41 P HA -0.079 nan 4.420 nan 0.000 0.252 41 P C 1.128 178.459 177.300 0.052 0.000 1.126 41 P CA 2.420 65.549 63.100 0.049 0.000 0.777 41 P CB -0.166 31.567 31.700 0.055 0.000 0.711 42 G N 1.900 110.731 108.800 0.050 0.000 2.175 42 G HA2 -0.324 3.636 3.960 0.000 0.000 0.265 42 G HA3 -0.324 3.636 3.960 0.000 0.000 0.265 42 G C 0.416 175.342 174.900 0.043 0.000 0.979 42 G CA 0.509 45.636 45.100 0.045 0.000 0.663 42 G HN 0.586 nan 8.290 nan 0.000 0.533 43 K N -0.032 120.398 120.400 0.051 0.000 2.419 43 K HA 0.783 5.103 4.320 0.000 0.000 0.246 43 K C 1.007 177.640 176.600 0.055 0.000 1.037 43 K CA -0.204 56.114 56.287 0.052 0.000 0.982 43 K CB 0.848 33.384 32.500 0.059 0.000 1.283 43 K HN 0.412 nan 8.250 nan 0.000 0.500 44 A N 0.827 123.682 122.820 0.058 0.000 2.313 44 A HA 0.335 4.655 4.320 0.000 0.000 0.261 44 A C -0.297 177.341 177.584 0.090 0.000 1.090 44 A CA -0.434 51.639 52.037 0.059 0.000 0.807 44 A CB 0.019 19.052 19.000 0.056 0.000 1.055 44 A HN 0.587 nan 8.150 nan 0.000 0.492 45 L N 0.461 121.739 121.223 0.091 0.000 2.426 45 L HA 0.321 4.661 4.340 0.000 0.000 0.271 45 L C 0.330 177.303 176.870 0.172 0.000 1.169 45 L CA 0.291 55.222 54.840 0.152 0.000 0.836 45 L CB 0.532 42.677 42.059 0.143 0.000 1.112 45 L HN 0.671 nan 8.230 nan 0.000 0.465 46 K N 2.508 123.037 120.400 0.214 0.000 2.507 46 K HA 0.403 4.723 4.320 0.000 0.000 0.252 46 K C -1.265 175.482 176.600 0.246 0.000 0.943 46 K CA -0.667 55.756 56.287 0.226 0.000 0.808 46 K CB 1.760 34.414 32.500 0.257 0.000 1.142 46 K HN 0.247 nan 8.250 nan 0.000 0.426 47 L N 4.922 126.284 121.223 0.232 0.000 2.313 47 L HA 0.246 4.586 4.340 0.000 0.000 0.282 47 L C 0.475 177.490 176.870 0.242 0.000 1.092 47 L CA 0.617 55.587 54.840 0.215 0.000 0.831 47 L CB 0.583 42.766 42.059 0.207 0.000 1.159 47 L HN 0.852 nan 8.230 nan 0.000 0.442 48 M N 3.587 123.269 119.600 0.137 0.000 2.287 48 M HA 0.337 4.817 4.480 0.000 0.000 0.266 48 M C 0.986 177.401 176.300 0.191 0.000 1.079 48 M CA 0.837 56.117 55.300 -0.034 0.000 1.146 48 M CB -0.141 32.260 32.600 -0.333 0.000 1.374 48 M HN 0.832 nan 8.290 nan 0.000 0.435 49 G N -0.375 108.538 108.800 0.190 0.000 2.352 49 G HA2 0.270 4.230 3.960 0.000 0.000 0.283 49 G HA3 0.270 4.230 3.960 0.000 0.000 0.283 49 G C -2.573 172.325 174.900 -0.002 0.000 1.308 49 G CA -0.660 44.426 45.100 -0.024 0.000 0.892 49 G HN 0.465 nan 8.290 nan 0.000 0.504 50 W N -1.408 119.788 121.300 -0.173 0.000 2.959 50 W HA 0.850 5.510 4.660 0.000 0.000 0.358 50 W C -1.189 175.209 176.519 -0.202 0.000 1.228 50 W CA -1.217 55.925 57.345 -0.338 0.000 1.183 50 W CB 0.755 30.065 29.460 -0.250 0.000 1.467 50 W HN 0.828 nan 8.180 nan 0.000 0.578 51 I N 1.613 122.211 120.570 0.047 0.000 3.445 51 I HA 0.657 4.827 4.170 0.000 0.000 0.303 51 I C -1.884 174.304 176.117 0.118 0.000 1.129 51 I CA -2.521 58.832 61.300 0.088 0.000 0.989 51 I CB 2.664 40.736 38.000 0.120 0.000 1.314 51 I HN 0.397 nan 8.210 nan 0.000 0.488 52 P HA 0.145 nan 4.420 nan 0.000 0.175 52 P C 0.935 178.082 177.300 -0.254 0.000 1.001 52 P CA 0.818 63.679 63.100 -0.399 0.000 0.860 52 P CB -0.100 31.272 31.700 -0.547 0.000 0.739 53 Y N 0.954 121.258 120.300 0.007 0.000 2.298 53 Y HA -0.138 4.412 4.550 0.000 0.000 0.287 53 Y C 2.215 178.139 175.900 0.041 0.000 1.164 53 Y CA 1.821 59.934 58.100 0.022 0.000 1.229 53 Y CB -2.899 35.564 38.460 0.005 0.000 0.977 53 Y HN 0.099 nan 8.280 nan 0.000 0.538 54 T N -3.919 110.825 114.554 0.316 0.000 2.939 54 T HA 0.387 4.738 4.350 0.000 0.000 0.254 54 T C 1.928 176.715 174.700 0.146 0.000 1.041 54 T CA 0.823 63.070 62.100 0.245 0.000 1.142 54 T CB -0.611 68.418 68.868 0.267 0.000 0.874 54 T HN 0.864 nan 8.240 nan 0.000 0.452 55 G N 1.085 109.948 108.800 0.104 0.000 2.141 55 G HA2 -0.178 3.782 3.960 0.000 0.000 0.231 55 G HA3 -0.178 3.782 3.960 0.000 0.000 0.231 55 G C -0.324 174.651 174.900 0.124 0.000 0.984 55 G CA 0.015 45.185 45.100 0.116 0.000 0.660 55 G HN 0.673 nan 8.290 nan 0.000 0.525 56 E N 0.697 120.966 120.200 0.114 0.000 2.343 56 E HA 0.656 5.006 4.350 0.000 0.000 0.269 56 E C 0.108 176.751 176.600 0.071 0.000 1.047 56 E CA 0.083 56.545 56.400 0.105 0.000 0.874 56 E CB 1.245 31.009 29.700 0.106 0.000 1.033 56 E HN 0.189 nan 8.360 nan 0.000 0.409 57 S N 1.098 116.819 115.700 0.035 0.000 2.500 57 S HA 0.576 5.046 4.470 0.000 0.000 0.301 57 S C -0.724 173.682 174.600 -0.324 0.000 1.092 57 S CA -0.925 57.204 58.200 -0.119 0.000 1.030 57 S CB 1.679 64.895 63.200 0.027 0.000 1.031 57 S HN 0.409 nan 8.310 nan 0.000 0.483 58 T N 2.827 116.927 114.554 -0.756 0.000 2.855 58 T HA 0.682 5.032 4.350 0.000 0.000 0.281 58 T C -1.072 173.090 174.700 -0.898 0.000 1.007 58 T CA -0.326 61.317 62.100 -0.762 0.000 1.009 58 T CB 0.424 68.606 68.868 -1.144 0.000 0.983 58 T HN 0.392 nan 8.240 nan 0.000 0.455 59 F N 1.108 120.929 119.950 -0.216 0.000 2.540 59 F HA 0.652 5.179 4.527 0.000 0.000 0.317 59 F C 0.598 176.387 175.800 -0.019 0.000 1.104 59 F CA -1.163 56.788 58.000 -0.081 0.000 0.913 59 F CB 1.373 40.320 39.000 -0.087 0.000 1.170 59 F HN 0.703 nan 8.300 nan 0.000 0.450 60 A N 1.620 124.604 122.820 0.274 0.000 2.386 60 A HA 0.144 4.464 4.320 0.000 0.000 0.246 60 A C 1.081 178.754 177.584 0.148 0.000 1.089 60 A CA -0.214 51.958 52.037 0.226 0.000 0.790 60 A CB 0.161 19.364 19.000 0.338 0.000 1.042 60 A HN 0.837 nan 8.150 nan 0.000 0.497 61 D N 0.087 120.518 120.400 0.052 0.000 2.149 61 D HA -0.125 4.516 4.640 0.000 0.000 0.198 61 D C 0.896 177.125 176.300 -0.119 0.000 0.990 61 D CA 1.651 55.643 54.000 -0.013 0.000 0.839 61 D CB -0.125 40.665 40.800 -0.016 0.000 0.948 61 D HN 0.574 nan 8.370 nan 0.000 0.460 62 D N -0.906 119.331 120.400 -0.273 0.000 2.350 62 D HA -0.085 4.555 4.640 0.000 0.000 0.216 62 D C 0.167 175.937 176.300 -0.884 0.000 0.968 62 D CA 0.401 54.042 54.000 -0.599 0.000 0.894 62 D CB -0.088 40.179 40.800 -0.888 0.000 0.909 62 D HN 0.281 nan 8.370 nan 0.000 0.520 63 F N 0.337 120.176 119.950 -0.185 0.000 2.627 63 F HA 0.331 4.859 4.527 0.001 0.000 0.329 63 F C 0.637 176.281 175.800 -0.259 0.000 1.378 63 F CA -0.764 56.946 58.000 -0.483 0.000 1.134 63 F CB 0.540 39.084 39.000 -0.760 0.000 1.229 63 F HN -0.488 nan 8.300 nan 0.000 0.537 64 K N -0.616 119.785 120.400 0.001 0.000 2.211 64 K HA 0.736 5.056 4.320 0.000 0.000 0.237 64 K C 1.103 177.706 176.600 0.006 0.000 1.002 64 K CA 0.239 56.489 56.287 -0.062 0.000 0.885 64 K CB 1.482 33.950 32.500 -0.054 0.000 1.136 64 K HN 0.273 nan 8.250 nan 0.000 0.448 65 G N 1.133 109.874 108.800 -0.098 0.000 3.639 65 G HA2 -0.426 3.534 3.960 0.000 0.000 0.224 65 G HA3 -0.426 3.534 3.960 0.000 0.000 0.224 65 G C 0.834 175.670 174.900 -0.106 0.000 1.339 65 G CA 0.930 45.980 45.100 -0.083 0.000 0.933 65 G HN 0.631 nan 8.290 nan 0.000 0.568 66 R N -0.042 120.414 120.500 -0.074 0.000 2.312 66 R HA 0.485 4.825 4.340 0.000 0.000 0.205 66 R C 0.192 176.216 176.300 -0.460 0.000 0.904 66 R CA 0.089 56.033 56.100 -0.260 0.000 1.052 66 R CB 0.130 30.233 30.300 -0.328 0.000 1.014 66 R HN 0.339 nan 8.270 nan 0.000 0.503 67 F N 0.997 120.779 119.950 -0.281 0.000 2.425 67 F HA 0.670 5.196 4.527 -0.000 0.000 0.331 67 F C 0.334 175.834 175.800 -0.500 0.000 1.085 67 F CA -1.185 56.605 58.000 -0.349 0.000 1.028 67 F CB 1.622 40.429 39.000 -0.322 0.000 1.177 67 F HN -0.086 nan 8.300 nan 0.000 0.487 68 A N 2.225 124.965 122.820 -0.133 0.000 2.515 68 A HA 0.849 5.169 4.320 0.000 0.000 0.298 68 A C -2.004 175.648 177.584 0.114 0.000 1.059 68 A CA -0.533 51.500 52.037 -0.006 0.000 0.698 68 A CB 1.026 20.084 19.000 0.095 0.000 1.289 68 A HN 0.448 nan 8.150 nan 0.000 0.404 69 F N 1.152 121.347 119.950 0.408 0.000 2.507 69 F HA 0.791 5.318 4.527 0.000 0.000 0.325 69 F C -0.301 175.711 175.800 0.353 0.000 1.116 69 F CA -1.344 56.792 58.000 0.226 0.000 0.930 69 F CB 1.636 40.729 39.000 0.155 0.000 1.146 69 F HN 0.632 nan 8.300 nan 0.000 0.447 70 F N 1.439 121.643 119.950 0.424 0.000 2.711 70 F HA 0.916 5.443 4.527 0.000 0.000 0.313 70 F C -2.235 173.811 175.800 0.410 0.000 1.141 70 F CA -1.718 56.479 58.000 0.329 0.000 0.941 70 F CB 1.542 40.666 39.000 0.206 0.000 1.349 70 F HN 0.276 nan 8.300 nan 0.000 0.464 71 L N -0.753 120.840 121.223 0.618 0.000 2.465 71 L HA 0.679 5.019 4.340 0.000 0.000 0.257 71 L C -1.293 175.879 176.870 0.503 0.000 0.988 71 L CA -0.990 54.188 54.840 0.563 0.000 0.827 71 L CB 2.225 44.640 42.059 0.595 0.000 1.397 71 L HN 0.695 nan 8.230 nan 0.000 0.410 72 E N 0.120 120.564 120.200 0.406 0.000 2.267 72 E HA 0.159 4.509 4.350 0.000 0.000 0.241 72 E C 0.544 177.154 176.600 0.017 0.000 0.950 72 E CA -0.038 56.505 56.400 0.239 0.000 0.776 72 E CB 1.315 31.184 29.700 0.281 0.000 1.207 72 E HN 0.830 nan 8.360 nan 0.000 0.436 73 T N -0.395 114.202 114.554 0.071 0.000 2.833 73 T HA -0.161 4.189 4.350 0.000 0.000 0.269 73 T C 1.609 176.214 174.700 -0.158 0.000 1.054 73 T CA 1.810 63.868 62.100 -0.071 0.000 1.135 73 T CB -0.045 68.987 68.868 0.273 0.000 0.869 73 T HN 0.263 nan 8.240 nan 0.000 0.466 74 S N 1.039 116.709 115.700 -0.049 0.000 2.537 74 S HA 0.320 4.790 4.470 0.000 0.000 0.240 74 S C 1.657 176.202 174.600 -0.092 0.000 0.981 74 S CA 0.584 58.757 58.200 -0.045 0.000 0.948 74 S CB -0.264 62.934 63.200 -0.002 0.000 0.759 74 S HN 0.823 nan 8.310 nan 0.000 0.531 75 A N 0.862 123.586 122.820 -0.160 0.000 2.661 75 A HA 0.468 4.789 4.320 0.000 0.000 0.278 75 A C 0.945 178.327 177.584 -0.336 0.000 1.090 75 A CA 0.208 52.145 52.037 -0.167 0.000 0.969 75 A CB -0.597 18.361 19.000 -0.069 0.000 1.240 75 A HN 0.793 nan 8.150 nan 0.000 0.578 76 T N -1.537 112.634 114.554 -0.639 0.000 3.760 76 T HA -0.186 4.165 4.350 0.000 0.000 0.366 76 T C 0.168 174.242 174.700 -1.043 0.000 0.761 76 T CA 1.390 62.670 62.100 -1.367 0.000 1.887 76 T CB -2.855 65.565 68.868 -0.746 0.000 1.811 76 T HN 0.649 nan 8.240 nan 0.000 0.749 77 T N 1.262 115.429 114.554 -0.644 0.000 2.855 77 T HA 0.766 5.116 4.350 0.000 0.000 0.281 77 T C 0.156 174.843 174.700 -0.022 0.000 1.007 77 T CA -0.133 61.816 62.100 -0.253 0.000 1.009 77 T CB 1.851 70.591 68.868 -0.214 0.000 0.983 77 T HN 0.929 nan 8.240 nan 0.000 0.455 78 A N 2.551 125.374 122.820 0.005 0.000 2.342 78 A HA 0.814 5.134 4.320 0.000 0.000 0.323 78 A C -1.578 175.987 177.584 -0.032 0.000 1.125 78 A CA -0.662 51.478 52.037 0.172 0.000 0.785 78 A CB 0.702 19.855 19.000 0.256 0.000 1.221 78 A HN 0.830 nan 8.150 nan 0.000 0.463 79 Y N 0.814 121.079 120.300 -0.058 0.000 2.468 79 Y HA 0.577 5.127 4.550 0.000 0.000 0.342 79 Y C -0.103 175.493 175.900 -0.506 0.000 1.021 79 Y CA -0.799 57.072 58.100 -0.382 0.000 1.079 79 Y CB 2.123 39.929 38.460 -1.090 0.000 1.226 79 Y HN 0.599 nan 8.280 nan 0.000 0.460 80 L N 3.946 124.796 121.223 -0.622 0.000 2.319 80 L HA 0.497 4.837 4.340 0.000 0.000 0.281 80 L C -1.164 175.490 176.870 -0.360 0.000 1.005 80 L CA -0.445 53.920 54.840 -0.793 0.000 0.828 80 L CB 1.531 42.577 42.059 -1.688 0.000 1.227 80 L HN 0.808 nan 8.230 nan 0.000 0.415 81 Q N 4.456 124.173 119.800 -0.139 0.000 2.301 81 Q HA 0.776 5.116 4.340 0.000 0.000 0.267 81 Q C -1.890 174.002 176.000 -0.181 0.000 1.035 81 Q CA -0.656 55.105 55.803 -0.071 0.000 0.856 81 Q CB 2.387 31.207 28.738 0.138 0.000 1.337 81 Q HN 0.730 nan 8.270 nan 0.000 0.450 82 L N 2.031 123.202 121.223 -0.087 0.000 2.513 82 L HA 0.538 4.879 4.340 0.000 0.000 0.261 82 L C -1.129 175.739 176.870 -0.004 0.000 0.945 82 L CA -0.779 54.032 54.840 -0.049 0.000 0.848 82 L CB 2.436 44.484 42.059 -0.020 0.000 1.334 82 L HN 0.552 nan 8.230 nan 0.000 0.407 83 K N 0.580 120.999 120.400 0.032 0.000 2.258 83 K HA 0.455 4.775 4.320 0.000 0.000 0.236 83 K C 0.678 177.327 176.600 0.082 0.000 1.008 83 K CA -0.637 55.683 56.287 0.054 0.000 0.869 83 K CB 1.306 33.850 32.500 0.074 0.000 1.171 83 K HN 0.418 nan 8.250 nan 0.000 0.447 84 N N 1.158 119.902 118.700 0.074 0.000 2.216 84 N HA -0.131 4.609 4.740 0.000 0.000 0.183 84 N C 0.508 176.085 175.510 0.113 0.000 1.017 84 N CA 0.961 54.062 53.050 0.085 0.000 0.861 84 N CB 0.238 38.761 38.487 0.060 0.000 0.986 84 N HN 0.520 nan 8.380 nan 0.000 0.428 85 E N 1.001 121.269 120.200 0.114 0.000 2.463 85 E HA -0.118 4.233 4.350 0.000 0.000 0.201 85 E C 0.377 177.100 176.600 0.204 0.000 1.045 85 E CA 0.654 57.135 56.400 0.135 0.000 0.872 85 E CB -0.296 29.472 29.700 0.114 0.000 0.797 85 E HN 0.316 nan 8.360 nan 0.000 0.538 86 D N 0.588 121.129 120.400 0.235 0.000 2.363 86 D HA -0.002 4.638 4.640 0.000 0.000 0.220 86 D C 0.727 177.229 176.300 0.337 0.000 0.994 86 D CA 0.138 54.347 54.000 0.349 0.000 0.890 86 D CB -0.132 40.841 40.800 0.288 0.000 0.906 86 D HN 0.232 nan 8.370 nan 0.000 0.530 87 M N 0.970 120.704 119.600 0.223 0.000 2.268 87 M HA 0.307 4.787 4.480 0.000 0.000 0.349 87 M C -0.364 176.012 176.300 0.127 0.000 1.485 87 M CA 0.278 55.690 55.300 0.187 0.000 1.094 87 M CB 0.116 32.809 32.600 0.156 0.000 1.843 87 M HN 0.033 nan 8.290 nan 0.000 0.460 88 A N 3.062 125.929 122.820 0.078 0.000 2.343 88 A HA 0.527 4.847 4.320 0.000 0.000 0.296 88 A C -1.002 176.469 177.584 -0.188 0.000 1.020 88 A CA -0.882 51.101 52.037 -0.091 0.000 0.579 88 A CB 0.611 19.481 19.000 -0.217 0.000 1.441 88 A HN 0.564 nan 8.150 nan 0.000 0.552 89 T N 0.788 115.166 114.554 -0.294 0.000 2.824 89 T HA 0.656 5.006 4.350 0.000 0.000 0.280 89 T C -1.418 172.966 174.700 -0.526 0.000 0.995 89 T CA 0.304 62.221 62.100 -0.305 0.000 1.009 89 T CB 0.383 69.080 68.868 -0.284 0.000 0.955 89 T HN 0.369 nan 8.240 nan 0.000 0.452 90 Y N 1.584 121.770 120.300 -0.191 0.000 2.393 90 Y HA 0.604 5.154 4.550 -0.000 0.000 0.341 90 Y C -0.434 175.397 175.900 -0.115 0.000 0.988 90 Y CA -1.111 56.970 58.100 -0.031 0.000 1.078 90 Y CB 1.194 39.731 38.460 0.129 0.000 1.203 90 Y HN 0.551 nan 8.280 nan 0.000 0.453 91 F N 1.916 122.123 119.950 0.429 0.000 2.508 91 F HA 0.538 5.065 4.527 0.000 0.000 0.325 91 F C -0.042 175.799 175.800 0.067 0.000 1.090 91 F CA -0.973 57.210 58.000 0.306 0.000 0.945 91 F CB 1.280 40.544 39.000 0.440 0.000 1.156 91 F HN 0.475 nan 8.300 nan 0.000 0.463 92 c N 3.086 121.656 118.600 -0.051 0.000 2.358 92 c HA 0.958 5.528 4.570 0.000 0.000 0.342 92 c C -0.471 173.297 174.090 -0.538 0.000 1.234 92 c CA -0.207 55.637 56.329 -0.809 0.000 1.969 92 c CB -0.254 41.708 42.510 -0.914 0.000 2.346 92 c HN 0.992 nan 8.230 nan 0.000 0.525 93 A N 5.560 127.929 122.820 -0.751 0.000 2.513 93 A HA 0.662 4.982 4.320 0.000 0.000 0.296 93 A C -0.666 176.536 177.584 -0.636 0.000 1.052 93 A CA -0.589 50.981 52.037 -0.778 0.000 0.714 93 A CB 0.805 18.881 19.000 -1.540 0.000 1.279 93 A HN 1.051 nan 8.150 nan 0.000 0.397 94 R N 1.123 121.331 120.500 -0.487 0.000 2.590 94 R HA 0.416 4.756 4.340 0.000 0.000 0.274 94 R C 0.457 176.500 176.300 -0.428 0.000 1.061 94 R CA 0.800 56.637 56.100 -0.438 0.000 1.081 94 R CB 0.687 30.681 30.300 -0.510 0.000 0.984 94 R HN 0.939 nan 8.270 nan 0.000 0.448 95 G N 0.715 109.311 108.800 -0.341 0.000 2.388 95 G HA2 0.286 4.246 3.960 0.000 0.000 0.330 95 G HA3 0.286 4.246 3.960 0.000 0.000 0.330 95 G C -1.110 173.691 174.900 -0.164 0.000 1.142 95 G CA -0.346 44.572 45.100 -0.303 0.000 0.908 95 G HN 0.473 nan 8.290 nan 0.000 0.473 96 T N 0.754 115.216 114.554 -0.153 0.000 2.963 96 T HA 0.367 4.718 4.350 0.000 0.000 0.343 96 T C 1.779 176.424 174.700 -0.092 0.000 1.146 96 T CA 0.087 62.165 62.100 -0.037 0.000 1.016 96 T CB 0.076 68.921 68.868 -0.037 0.000 1.046 96 T HN 0.531 nan 8.240 nan 0.000 0.496 97 T N 4.593 119.090 114.554 -0.094 0.000 2.620 97 T HA -0.254 4.096 4.350 0.000 0.000 0.267 97 T C 1.903 176.552 174.700 -0.084 0.000 1.044 97 T CA 2.234 64.267 62.100 -0.110 0.000 1.161 97 T CB -0.711 68.113 68.868 -0.074 0.000 0.862 97 T HN 0.752 nan 8.240 nan 0.000 0.438 98 I N 0.319 120.855 120.570 -0.055 0.000 2.423 98 I HA 0.003 4.173 4.170 0.000 0.000 0.254 98 I C 2.128 178.212 176.117 -0.055 0.000 1.151 98 I CA 0.359 61.632 61.300 -0.045 0.000 1.421 98 I CB -1.245 36.737 38.000 -0.030 0.000 1.079 98 I HN 0.157 nan 8.210 nan 0.000 0.431 99 V N 0.616 120.489 119.914 -0.069 0.000 3.263 99 V HA 0.260 4.380 4.120 0.000 0.000 0.208 99 V C 1.127 177.161 176.094 -0.100 0.000 1.184 99 V CA 0.241 62.496 62.300 -0.076 0.000 1.341 99 V CB 0.254 32.031 31.823 -0.076 0.000 1.238 99 V HN 0.309 nan 8.190 nan 0.000 0.504 100 M N 1.734 121.189 119.600 -0.242 0.000 2.185 100 M HA 0.311 4.791 4.480 0.000 0.000 0.357 100 M C 0.135 176.274 176.300 -0.268 0.000 1.260 100 M CA -0.166 54.913 55.300 -0.367 0.000 1.124 100 M CB 0.444 32.664 32.600 -0.633 0.000 1.600 100 M HN 0.559 nan 8.290 nan 0.000 0.467 101 D N 2.442 122.623 120.400 -0.365 0.000 2.735 101 D HA 0.041 4.681 4.640 0.000 0.000 0.267 101 D C -0.259 175.731 176.300 -0.517 0.000 1.081 101 D CA 0.828 54.538 54.000 -0.484 0.000 0.980 101 D CB -0.383 39.994 40.800 -0.705 0.000 1.129 101 D HN 0.627 nan 8.370 nan 0.000 0.459 102 Y N -0.532 119.681 120.300 -0.145 0.000 2.326 102 Y HA 0.426 4.977 4.550 0.000 0.000 0.337 102 Y C -0.411 175.465 175.900 -0.040 0.000 1.023 102 Y CA -1.180 56.884 58.100 -0.061 0.000 1.143 102 Y CB 0.971 39.321 38.460 -0.183 0.000 1.183 102 Y HN -0.089 nan 8.280 nan 0.000 0.485 103 W N 1.300 122.575 121.300 -0.042 0.000 2.639 103 W HA 0.641 5.301 4.660 0.000 0.000 0.347 103 W C 0.453 176.969 176.519 -0.005 0.000 1.067 103 W CA -1.071 56.228 57.345 -0.077 0.000 1.218 103 W CB 1.199 30.568 29.460 -0.152 0.000 1.393 103 W HN 0.650 nan 8.180 nan 0.000 0.557 104 G N 0.539 109.496 108.800 0.262 0.000 2.651 104 G HA2 0.251 4.211 3.960 0.000 0.000 0.260 104 G HA3 0.251 4.211 3.960 0.000 0.000 0.260 104 G C 0.325 175.433 174.900 0.347 0.000 1.216 104 G CA -0.450 44.782 45.100 0.219 0.000 0.913 104 G HN 0.618 nan 8.290 nan 0.000 0.535 105 Q N -0.811 119.143 119.800 0.257 0.000 2.378 105 Q HA 0.379 4.719 4.340 0.000 0.000 0.205 105 Q C 1.065 177.267 176.000 0.336 0.000 0.954 105 Q CA 0.472 56.431 55.803 0.260 0.000 0.901 105 Q CB 0.059 28.884 28.738 0.145 0.000 0.981 105 Q HN 1.377 nan 8.270 nan 0.000 0.483 106 G N -0.593 108.361 108.800 0.256 0.000 2.697 106 G HA2 -0.034 3.926 3.960 0.000 0.000 0.686 106 G HA3 -0.034 3.926 3.960 0.000 0.000 0.686 106 G C -0.788 174.043 174.900 -0.116 0.000 1.179 106 G CA -0.473 44.490 45.100 -0.228 0.000 0.765 106 G HN 0.063 nan 8.290 nan 0.000 0.649 107 T N 1.267 115.737 114.554 -0.140 0.000 2.890 107 T HA 0.667 5.018 4.350 0.000 0.000 0.295 107 T C 0.449 175.165 174.700 0.026 0.000 0.993 107 T CA 0.228 62.335 62.100 0.012 0.000 0.979 107 T CB 1.336 70.275 68.868 0.117 0.000 0.967 107 T HN 1.711 nan 8.240 nan 0.000 0.441 108 S N 4.588 120.297 115.700 0.014 0.000 2.537 108 S HA 0.635 5.105 4.470 0.000 0.000 0.275 108 S C -0.202 174.456 174.600 0.096 0.000 1.272 108 S CA -0.827 57.392 58.200 0.031 0.000 1.050 108 S CB 0.532 63.733 63.200 0.000 0.000 0.961 108 S HN 0.683 nan 8.310 nan 0.000 0.496 109 L N 4.554 125.869 121.223 0.154 0.000 2.349 109 L HA 0.558 4.898 4.340 0.000 0.000 0.278 109 L C -0.693 176.272 176.870 0.158 0.000 0.996 109 L CA -0.328 54.623 54.840 0.184 0.000 0.825 109 L CB 1.739 43.999 42.059 0.335 0.000 1.243 109 L HN 1.068 nan 8.230 nan 0.000 0.412 110 T N 1.624 116.256 114.554 0.130 0.000 2.823 110 T HA 0.654 5.005 4.350 0.000 0.000 0.279 110 T C -0.461 174.340 174.700 0.168 0.000 0.998 110 T CA -0.680 61.512 62.100 0.153 0.000 0.994 110 T CB 2.158 71.111 68.868 0.141 0.000 0.960 110 T HN 0.258 nan 8.240 nan 0.000 0.448 111 V N 2.528 122.551 119.914 0.181 0.000 2.407 111 V HA 0.791 4.911 4.120 0.000 0.000 0.291 111 V C -0.172 176.022 176.094 0.166 0.000 1.018 111 V CA -0.456 61.937 62.300 0.154 0.000 0.842 111 V CB 1.263 33.159 31.823 0.122 0.000 0.996 111 V HN 1.146 nan 8.190 nan 0.000 0.426 112 S N 2.475 118.277 115.700 0.171 0.000 2.542 112 S HA 0.349 4.819 4.470 0.000 0.000 0.276 112 S C 0.689 175.299 174.600 0.017 0.000 1.148 112 S CA 0.130 58.390 58.200 0.100 0.000 0.886 112 S CB 2.100 65.410 63.200 0.182 0.000 1.109 112 S HN 0.889 nan 8.310 nan 0.000 0.458 113 S N 2.425 118.077 115.700 -0.079 0.000 2.562 113 S HA 0.383 4.853 4.470 0.000 0.000 0.221 113 S C 0.963 175.454 174.600 -0.183 0.000 0.975 113 S CA 0.251 58.397 58.200 -0.089 0.000 0.918 113 S CB -0.297 62.857 63.200 -0.076 0.000 0.772 113 S HN 1.148 nan 8.310 nan 0.000 0.531 114 A N 1.716 124.290 122.820 -0.411 0.000 2.483 114 A HA 0.524 4.844 4.320 0.000 0.000 0.238 114 A C 0.265 177.587 177.584 -0.437 0.000 1.070 114 A CA -0.176 51.477 52.037 -0.641 0.000 0.770 114 A CB 0.155 18.371 19.000 -1.306 0.000 1.008 114 A HN 0.315 nan 8.150 nan 0.000 0.497 115 K N 0.612 120.894 120.400 -0.196 0.000 2.118 115 K HA 0.483 4.803 4.320 0.000 0.000 0.254 115 K C 0.118 176.870 176.600 0.252 0.000 0.961 115 K CA -0.207 56.118 56.287 0.065 0.000 0.876 115 K CB 0.875 33.401 32.500 0.044 0.000 1.077 115 K HN 0.650 nan 8.250 nan 0.000 0.440 116 T N 2.421 117.183 114.554 0.348 0.000 2.923 116 T HA 0.102 4.452 4.350 0.000 0.000 0.320 116 T C -0.602 174.280 174.700 0.304 0.000 1.074 116 T CA 0.748 63.076 62.100 0.380 0.000 1.131 116 T CB -0.078 68.922 68.868 0.221 0.000 1.058 116 T HN 0.599 nan 8.240 nan 0.000 0.535 117 T N 5.313 120.087 114.554 0.367 0.000 3.435 117 T HA 0.365 4.715 4.350 0.000 0.000 0.344 117 T C -2.832 172.028 174.700 0.267 0.000 1.211 117 T CA -0.918 61.337 62.100 0.258 0.000 1.104 117 T CB 2.055 71.037 68.868 0.190 0.000 1.196 117 T HN 0.311 nan 8.240 nan 0.000 0.471 118 P HA 0.368 nan 4.420 nan 0.000 0.274 118 P C -2.681 174.634 177.300 0.025 0.000 1.231 118 P CA -1.561 61.628 63.100 0.148 0.000 0.790 118 P CB -0.095 31.689 31.700 0.139 0.000 0.951 119 P HA 0.148 nan 4.420 nan 0.000 0.276 119 P C -0.474 176.764 177.300 -0.102 0.000 1.252 119 P CA -0.256 62.807 63.100 -0.062 0.000 0.802 119 P CB 0.638 32.209 31.700 -0.215 0.000 1.035 120 S N 0.123 115.734 115.700 -0.148 0.000 2.429 120 S HA 0.354 4.824 4.470 0.000 0.000 0.302 120 S C -0.278 173.969 174.600 -0.589 0.000 1.115 120 S CA -0.555 57.450 58.200 -0.326 0.000 1.095 120 S CB 0.251 63.279 63.200 -0.287 0.000 0.987 120 S HN 0.156 nan 8.310 nan 0.000 0.474 121 V N 5.882 125.479 119.914 -0.529 0.000 2.347 121 V HA 0.416 4.536 4.120 0.000 0.000 0.280 121 V C -1.209 174.630 176.094 -0.426 0.000 1.021 121 V CA -0.638 61.399 62.300 -0.437 0.000 0.847 121 V CB 0.236 31.917 31.823 -0.236 0.000 0.990 121 V HN 0.726 nan 8.190 nan 0.000 0.444 122 Y N 6.190 126.502 120.300 0.019 0.000 2.377 122 Y HA 0.561 5.111 4.550 0.000 0.000 0.339 122 Y C -2.133 173.796 175.900 0.048 0.000 1.011 122 Y CA -3.571 54.548 58.100 0.031 0.000 1.093 122 Y CB 1.494 39.977 38.460 0.039 0.000 1.201 122 Y HN 0.409 nan 8.280 nan 0.000 0.455 123 P HA 0.223 nan 4.420 nan 0.000 0.280 123 P C -0.846 176.557 177.300 0.171 0.000 1.244 123 P CA -0.068 63.136 63.100 0.172 0.000 0.784 123 P CB 1.269 33.050 31.700 0.136 0.000 0.913 124 L N 2.795 124.128 121.223 0.184 0.000 2.335 124 L HA 0.564 4.904 4.340 0.000 0.000 0.268 124 L C 0.458 177.403 176.870 0.124 0.000 1.037 124 L CA -0.567 54.363 54.840 0.149 0.000 0.895 124 L CB 1.024 43.182 42.059 0.164 0.000 1.266 124 L HN 0.389 nan 8.230 nan 0.000 0.439 125 A N 4.591 127.466 122.820 0.093 0.000 2.330 125 A HA 0.931 5.251 4.320 0.000 0.000 0.329 125 A C -2.402 175.212 177.584 0.051 0.000 1.135 125 A CA -1.481 50.599 52.037 0.071 0.000 0.817 125 A CB 0.697 19.737 19.000 0.066 0.000 1.269 125 A HN 0.380 nan 8.150 nan 0.000 0.469 126 P HA 0.152 nan 4.420 nan 0.000 0.267 126 P C 0.384 177.699 177.300 0.024 0.000 1.200 126 P CA 0.306 63.423 63.100 0.028 0.000 0.772 126 P CB 0.452 32.164 31.700 0.020 0.000 0.855 127 G N 0.490 109.302 108.800 0.019 0.000 3.943 127 G HA2 0.205 4.165 3.960 0.000 0.000 0.275 127 G HA3 0.205 4.165 3.960 0.000 0.000 0.275 127 G C 0.222 175.128 174.900 0.011 0.000 1.234 127 G CA -0.265 44.844 45.100 0.015 0.000 1.522 127 G HN 0.639 nan 8.290 nan 0.000 0.636 128 S N -1.596 114.110 115.700 0.011 0.000 3.484 128 S HA 0.041 4.511 4.470 0.000 0.000 0.384 128 S C 0.519 175.123 174.600 0.007 0.000 0.932 128 S CA 0.832 59.037 58.200 0.009 0.000 1.293 128 S CB -1.363 61.842 63.200 0.008 0.000 0.919 128 S HN 1.965 nan 8.310 nan 0.000 0.540 129 A N 1.428 124.252 122.820 0.007 0.000 2.557 129 A HA 0.999 5.319 4.320 0.000 0.000 0.292 129 A C 0.416 178.004 177.584 0.006 0.000 1.139 129 A CA 0.221 52.262 52.037 0.006 0.000 0.665 129 A CB 0.090 19.094 19.000 0.006 0.000 1.285 129 A HN 2.282 nan 8.150 nan 0.000 0.433 134 T N 0.481 115.037 114.554 0.002 0.000 2.908 134 T HA 0.511 4.861 4.350 0.000 0.000 0.325 134 T C 0.355 175.055 174.700 0.001 0.000 1.092 134 T CA 0.845 62.946 62.100 0.001 0.000 1.125 134 T CB 0.579 69.448 68.868 0.001 0.000 1.016 134 T HN 0.567 nan 8.240 nan 0.000 0.550 135 N N -1.163 117.537 118.700 -0.001 0.000 3.594 135 N HA 0.073 4.813 4.740 0.000 0.000 0.262 135 N C 0.901 176.409 175.510 -0.003 0.000 1.265 135 N CA 0.214 53.263 53.050 -0.001 0.000 0.725 135 N CB -0.373 38.114 38.487 -0.000 0.000 1.624 135 N HN 0.645 nan 8.380 nan 0.000 0.348 136 S N -0.648 115.049 115.700 -0.004 0.000 2.436 136 S HA 0.239 4.710 4.470 0.000 0.000 0.228 136 S C 0.624 175.218 174.600 -0.010 0.000 1.014 136 S CA 0.610 58.806 58.200 -0.007 0.000 0.950 136 S CB -0.053 63.143 63.200 -0.007 0.000 0.784 136 S HN 0.417 nan 8.310 nan 0.000 0.504 137 M N 1.192 120.785 119.600 -0.010 0.000 2.591 137 M HA 0.617 5.097 4.480 0.000 0.000 0.306 137 M C -1.235 175.056 176.300 -0.015 0.000 1.190 137 M CA -0.716 54.575 55.300 -0.017 0.000 0.889 137 M CB 1.974 34.562 32.600 -0.020 0.000 1.728 137 M HN 0.013 nan 8.290 nan 0.000 0.458 138 V N 1.326 121.225 119.914 -0.024 0.000 2.540 138 V HA 0.617 4.737 4.120 0.000 0.000 0.302 138 V C -0.790 175.282 176.094 -0.038 0.000 1.035 138 V CA -0.053 62.234 62.300 -0.022 0.000 0.873 138 V CB 2.192 34.005 31.823 -0.018 0.000 0.992 138 V HN 0.969 nan 8.190 nan 0.000 0.428 139 T N 8.263 122.802 114.554 -0.025 0.000 2.795 139 T HA 0.653 5.003 4.350 0.000 0.000 0.282 139 T C -0.341 174.342 174.700 -0.029 0.000 0.980 139 T CA -0.160 61.919 62.100 -0.035 0.000 1.012 139 T CB 0.945 69.814 68.868 0.001 0.000 0.936 139 T HN 0.546 nan 8.240 nan 0.000 0.457 140 L N 1.562 122.740 121.223 -0.075 0.000 2.256 140 L HA 0.980 5.320 4.340 0.000 0.000 0.261 140 L C 0.616 177.482 176.870 -0.006 0.000 1.022 140 L CA -1.031 53.787 54.840 -0.036 0.000 0.828 140 L CB 2.104 44.119 42.059 -0.073 0.000 1.374 140 L HN 0.811 nan 8.230 nan 0.000 0.436 141 G N -0.967 107.937 108.800 0.172 0.000 2.600 141 G HA2 0.556 4.516 3.960 0.000 0.000 0.293 141 G HA3 0.556 4.516 3.960 0.000 0.000 0.293 141 G C -2.320 172.876 174.900 0.493 0.000 1.408 141 G CA -0.315 44.994 45.100 0.350 0.000 0.782 141 G HN 0.586 nan 8.290 nan 0.000 0.482 142 c N 0.159 119.025 118.600 0.443 0.000 2.686 142 c HA 0.687 5.257 4.570 0.000 0.000 0.318 142 c C -0.852 173.346 174.090 0.180 0.000 1.160 142 c CA -0.742 55.728 56.329 0.236 0.000 1.396 142 c CB 1.192 43.720 42.510 0.029 0.000 1.924 142 c HN 0.708 nan 8.230 nan 0.000 0.471 143 L N 4.927 126.236 121.223 0.145 0.000 2.287 143 L HA 0.649 4.989 4.340 0.000 0.000 0.287 143 L C -0.688 176.196 176.870 0.023 0.000 1.022 143 L CA 0.042 54.965 54.840 0.139 0.000 0.814 143 L CB 1.494 43.688 42.059 0.226 0.000 1.217 143 L HN 0.515 nan 8.230 nan 0.000 0.420 144 V N 6.322 126.258 119.914 0.037 0.000 2.277 144 V HA 0.403 4.523 4.120 0.000 0.000 0.269 144 V C 0.274 176.437 176.094 0.114 0.000 1.036 144 V CA -0.631 61.653 62.300 -0.026 0.000 0.821 144 V CB 1.070 32.855 31.823 -0.063 0.000 1.052 144 V HN 0.682 nan 8.190 nan 0.000 0.462 145 K N 2.746 123.170 120.400 0.040 0.000 2.208 145 K HA 0.638 4.958 4.320 0.000 0.000 0.247 145 K C 0.872 177.552 176.600 0.133 0.000 0.953 145 K CA 0.051 56.416 56.287 0.129 0.000 0.837 145 K CB 1.725 34.313 32.500 0.147 0.000 1.131 145 K HN 0.835 nan 8.250 nan 0.000 0.431 146 G N 2.670 111.534 108.800 0.107 0.000 2.273 146 G HA2 -0.277 3.683 3.960 0.000 0.000 0.280 146 G HA3 -0.277 3.683 3.960 0.000 0.000 0.280 146 G C -0.560 174.405 174.900 0.108 0.000 1.047 146 G CA 1.138 46.275 45.100 0.060 0.000 0.869 146 G HN 0.626 nan 8.290 nan 0.000 0.502 147 Y N -2.204 118.110 120.300 0.024 0.000 2.596 147 Y HA 0.896 5.446 4.550 0.000 0.000 0.326 147 Y C -0.283 175.763 175.900 0.245 0.000 1.167 147 Y CA -2.828 55.266 58.100 -0.009 0.000 1.246 147 Y CB 1.360 39.649 38.460 -0.285 0.000 1.347 147 Y HN 0.708 nan 8.280 nan 0.000 0.515 148 F N 1.601 121.686 119.950 0.225 0.000 2.689 148 F HA 0.455 4.982 4.527 0.000 0.000 0.314 148 F C -3.203 172.848 175.800 0.419 0.000 1.068 148 F CA -1.587 56.597 58.000 0.306 0.000 1.023 148 F CB 1.447 40.528 39.000 0.135 0.000 1.264 148 F HN 0.497 nan 8.300 nan 0.000 0.474 149 P HA 0.250 nan 4.420 nan 0.000 0.306 149 P C -0.907 176.411 177.300 0.029 0.000 1.309 149 P CA -0.137 62.516 63.100 -0.745 0.000 0.759 149 P CB 1.147 32.301 31.700 -0.909 0.000 1.314 150 E N -0.030 120.077 120.200 -0.156 0.000 2.371 150 E HA 0.238 4.588 4.350 0.000 0.000 0.257 150 E C -1.715 174.894 176.600 0.014 0.000 1.134 150 E CA -0.987 55.395 56.400 -0.030 0.000 0.919 150 E CB 0.010 29.529 29.700 -0.303 0.000 1.025 150 E HN 0.454 nan 8.360 nan 0.000 0.438 151 P HA 0.404 nan 4.420 nan 0.000 0.330 151 P C -1.063 176.300 177.300 0.105 0.000 1.274 151 P CA -0.547 62.605 63.100 0.086 0.000 0.802 151 P CB 1.203 32.911 31.700 0.013 0.000 1.384 152 V N -1.270 118.619 119.914 -0.042 0.000 2.925 152 V HA 0.459 4.579 4.120 0.000 0.000 0.311 152 V C -0.802 175.226 176.094 -0.109 0.000 1.104 152 V CA -0.384 61.805 62.300 -0.185 0.000 0.954 152 V CB 2.352 33.814 31.823 -0.601 0.000 1.022 152 V HN 0.592 nan 8.190 nan 0.000 0.427 153 T N 4.335 118.827 114.554 -0.103 0.000 2.772 153 T HA 0.658 5.008 4.350 0.000 0.000 0.288 153 T C -0.350 174.283 174.700 -0.112 0.000 0.994 153 T CA -0.266 61.786 62.100 -0.080 0.000 0.951 153 T CB 1.292 70.123 68.868 -0.062 0.000 0.933 153 T HN 0.430 nan 8.240 nan 0.000 0.447 163 S N -0.505 115.211 115.700 0.027 0.000 3.561 163 S HA -0.157 4.313 4.470 0.000 0.000 0.318 163 S C 1.238 175.849 174.600 0.019 0.000 1.181 163 S CA 1.708 59.911 58.200 0.005 0.000 0.916 163 S CB -1.484 61.718 63.200 0.003 0.000 0.966 163 S HN 1.150 nan 8.310 nan 0.000 0.550 164 G N -0.243 108.585 108.800 0.046 0.000 2.175 164 G HA2 -0.326 3.634 3.960 0.000 0.000 0.244 164 G HA3 -0.326 3.634 3.960 0.000 0.000 0.244 164 G C 1.011 175.940 174.900 0.050 0.000 0.982 164 G CA 1.137 46.266 45.100 0.049 0.000 0.641 164 G HN 1.676 nan 8.290 nan 0.000 0.527 165 S N -0.612 115.121 115.700 0.054 0.000 2.387 165 S HA 0.250 4.721 4.470 0.000 0.000 0.226 165 S C 1.265 175.889 174.600 0.040 0.000 1.026 165 S CA 0.831 59.054 58.200 0.039 0.000 0.972 165 S CB -0.008 63.215 63.200 0.037 0.000 0.814 165 S HN 0.639 nan 8.310 nan 0.000 0.477 166 L N 1.868 123.134 121.223 0.071 0.000 2.281 166 L HA 0.368 4.708 4.340 0.000 0.000 0.285 166 L C 1.026 177.920 176.870 0.041 0.000 1.074 166 L CA -0.086 54.782 54.840 0.046 0.000 0.817 166 L CB 1.575 43.676 42.059 0.070 0.000 1.168 166 L HN 0.379 nan 8.230 nan 0.000 0.434 167 S N 0.003 115.696 115.700 -0.012 0.000 3.171 167 S HA -0.062 4.408 4.470 0.000 0.000 0.258 167 S C 1.785 176.337 174.600 -0.079 0.000 1.083 167 S CA 0.532 58.718 58.200 -0.024 0.000 0.801 167 S CB 0.033 63.226 63.200 -0.012 0.000 0.831 167 S HN 0.728 nan 8.310 nan 0.000 0.462 168 S N 1.202 116.851 115.700 -0.085 0.000 2.402 168 S HA 0.217 4.687 4.470 0.000 0.000 0.229 168 S C 1.253 175.746 174.600 -0.177 0.000 1.021 168 S CA 0.883 59.016 58.200 -0.111 0.000 0.974 168 S CB -1.190 61.963 63.200 -0.079 0.000 0.800 168 S HN 0.655 nan 8.310 nan 0.000 0.484 172 H N 2.339 121.323 119.070 -0.143 0.000 2.970 172 H HA 0.679 5.235 4.556 0.000 0.000 0.315 172 H C -0.621 174.474 175.328 -0.388 0.000 0.992 172 H CA -0.219 55.626 56.048 -0.338 0.000 1.363 172 H CB 1.920 31.403 29.762 -0.464 0.000 1.532 172 H HN 0.869 nan 8.280 nan 0.000 0.514 173 T N 4.388 118.844 114.554 -0.163 0.000 2.749 173 T HA 0.264 4.614 4.350 0.000 0.000 0.287 173 T C -0.209 174.397 174.700 -0.156 0.000 0.970 173 T CA -0.522 61.559 62.100 -0.031 0.000 0.980 173 T CB 0.214 69.124 68.868 0.071 0.000 0.924 173 T HN 0.203 nan 8.240 nan 0.000 0.456 174 F N 3.382 123.409 119.950 0.128 0.000 2.377 174 F HA 0.441 4.969 4.527 0.000 0.000 0.328 174 F C -1.735 174.120 175.800 0.091 0.000 1.094 174 F CA -2.623 55.435 58.000 0.097 0.000 1.093 174 F CB 0.062 39.114 39.000 0.087 0.000 1.214 174 F HN 0.333 nan 8.300 nan 0.000 0.518 175 P HA 0.163 nan 4.420 nan 0.000 0.269 175 P C -0.883 176.530 177.300 0.189 0.000 1.209 175 P CA -0.318 62.885 63.100 0.173 0.000 0.776 175 P CB 0.441 32.220 31.700 0.131 0.000 0.876 176 A N 2.475 125.395 122.820 0.167 0.000 2.407 176 A HA 0.476 4.796 4.320 0.000 0.000 0.248 176 A C 0.119 177.814 177.584 0.186 0.000 1.082 176 A CA -0.199 51.956 52.037 0.197 0.000 0.785 176 A CB -0.077 19.046 19.000 0.205 0.000 1.020 176 A HN 0.476 nan 8.150 nan 0.000 0.489 177 V N 0.641 120.673 119.914 0.196 0.000 2.680 177 V HA 0.695 4.815 4.120 0.000 0.000 0.309 177 V C -0.508 175.681 176.094 0.158 0.000 1.052 177 V CA -1.153 61.248 62.300 0.169 0.000 0.908 177 V CB 1.408 33.291 31.823 0.099 0.000 1.001 177 V HN 0.781 nan 8.190 nan 0.000 0.431 178 L N 5.078 126.371 121.223 0.116 0.000 2.313 178 L HA 0.481 4.821 4.340 0.000 0.000 0.282 178 L C 0.181 176.992 176.870 -0.099 0.000 1.092 178 L CA 0.510 55.291 54.840 -0.099 0.000 0.831 178 L CB 0.914 42.919 42.059 -0.090 0.000 1.159 178 L HN 1.043 nan 8.230 nan 0.000 0.442 179 Q N 4.804 124.514 119.800 -0.151 0.000 2.490 179 Q HA 0.490 4.830 4.340 0.000 0.000 0.255 179 Q C -0.392 175.531 176.000 -0.128 0.000 0.997 179 Q CA 0.045 55.790 55.803 -0.098 0.000 0.709 179 Q CB 1.074 29.780 28.738 -0.053 0.000 1.255 179 Q HN 0.862 nan 8.270 nan 0.000 0.486 184 L N 0.711 121.683 121.223 -0.417 0.000 2.388 184 L HA 0.563 4.903 4.340 0.000 0.000 0.264 184 L C -1.008 175.529 176.870 -0.554 0.000 0.998 184 L CA -1.077 53.515 54.840 -0.413 0.000 0.817 184 L CB 1.572 43.509 42.059 -0.204 0.000 1.338 184 L HN -0.157 nan 8.230 nan 0.000 0.414 185 Y N 0.001 120.106 120.300 -0.326 0.000 2.352 185 Y HA 0.559 5.109 4.550 0.000 0.000 0.326 185 Y C 0.324 175.944 175.900 -0.467 0.000 1.166 185 Y CA -0.491 57.301 58.100 -0.513 0.000 1.182 185 Y CB 1.983 39.904 38.460 -0.899 0.000 1.216 185 Y HN 0.358 nan 8.280 nan 0.000 0.474 186 T N 4.392 118.961 114.554 0.024 0.000 2.921 186 T HA 0.634 4.984 4.350 0.000 0.000 0.297 186 T C -1.452 173.397 174.700 0.248 0.000 1.013 186 T CA -0.691 61.515 62.100 0.177 0.000 0.990 186 T CB 1.041 69.975 68.868 0.110 0.000 1.023 186 T HN 0.508 nan 8.240 nan 0.000 0.447 187 L N 0.805 122.215 121.223 0.311 0.000 2.376 187 L HA 1.034 5.374 4.340 0.000 0.000 0.258 187 L C -0.462 176.540 176.870 0.220 0.000 1.013 187 L CA -0.743 54.255 54.840 0.263 0.000 0.822 187 L CB 2.100 44.332 42.059 0.288 0.000 1.388 187 L HN 0.630 nan 8.230 nan 0.000 0.413 188 S N 0.227 116.079 115.700 0.253 0.000 2.599 188 S HA 0.905 5.375 4.470 0.000 0.000 0.287 188 S C -0.616 174.256 174.600 0.453 0.000 1.105 188 S CA -0.495 57.869 58.200 0.272 0.000 0.899 188 S CB 1.539 64.841 63.200 0.170 0.000 1.100 188 S HN 1.096 nan 8.310 nan 0.000 0.482 189 S N 0.815 116.785 115.700 0.451 0.000 2.575 189 S HA 0.731 5.201 4.470 0.000 0.000 0.278 189 S C -0.803 174.120 174.600 0.538 0.000 1.139 189 S CA -0.470 58.044 58.200 0.522 0.000 0.954 189 S CB 1.175 64.664 63.200 0.481 0.000 1.054 189 S HN 1.330 nan 8.310 nan 0.000 0.483 190 S N 2.605 118.550 115.700 0.408 0.000 2.621 190 S HA 0.919 5.389 4.470 0.000 0.000 0.302 190 S C -0.486 174.005 174.600 -0.182 0.000 1.093 190 S CA -0.613 57.694 58.200 0.178 0.000 1.017 190 S CB 1.335 64.698 63.200 0.272 0.000 1.077 190 S HN 1.415 nan 8.310 nan 0.000 0.517 191 V N -1.132 118.516 119.914 -0.444 0.000 2.888 191 V HA 0.805 4.925 4.120 0.000 0.000 0.309 191 V C -0.652 175.229 176.094 -0.355 0.000 1.114 191 V CA -0.623 61.303 62.300 -0.623 0.000 0.940 191 V CB 1.345 32.447 31.823 -1.203 0.000 1.021 191 V HN 0.937 nan 8.190 nan 0.000 0.426 192 T N 3.680 118.079 114.554 -0.259 0.000 2.812 192 T HA 0.768 5.118 4.350 0.000 0.000 0.282 192 T C -0.254 174.359 174.700 -0.144 0.000 0.990 192 T CA -0.395 61.613 62.100 -0.153 0.000 0.960 192 T CB 1.462 70.276 68.868 -0.090 0.000 0.948 192 T HN 1.406 nan 8.240 nan 0.000 0.438 193 V N 1.467 121.313 119.914 -0.112 0.000 3.141 193 V HA 0.861 4.981 4.120 0.000 0.000 0.312 193 V C -3.097 172.965 176.094 -0.053 0.000 1.157 193 V CA -3.414 58.835 62.300 -0.085 0.000 1.041 193 V CB 1.744 33.517 31.823 -0.083 0.000 1.071 193 V HN 0.476 nan 8.190 nan 0.000 0.441 194 P HA 0.277 nan 4.420 nan 0.000 0.271 194 P C 0.727 178.014 177.300 -0.021 0.000 1.216 194 P CA 0.063 63.147 63.100 -0.027 0.000 0.776 194 P CB 0.903 32.590 31.700 -0.021 0.000 0.881 195 S N -0.230 115.460 115.700 -0.016 0.000 2.469 195 S HA -0.067 4.403 4.470 0.000 0.000 0.238 195 S C 0.874 175.470 174.600 -0.007 0.000 0.998 195 S CA 0.594 58.787 58.200 -0.011 0.000 0.957 195 S CB -0.741 62.455 63.200 -0.007 0.000 0.764 195 S HN 0.472 nan 8.310 nan 0.000 0.514 203 S N 0.820 116.528 115.700 0.013 0.000 2.380 203 S HA -0.199 4.271 4.470 0.000 0.000 0.229 203 S C 0.854 175.463 174.600 0.014 0.000 1.050 203 S CA 1.501 59.708 58.200 0.012 0.000 1.100 203 S CB -0.191 63.013 63.200 0.008 0.000 0.984 203 S HN 0.509 nan 8.310 nan 0.000 0.434 204 E N 1.957 122.165 120.200 0.015 0.000 2.133 204 E HA 0.290 4.640 4.350 0.000 0.000 0.274 204 E C -0.219 176.397 176.600 0.028 0.000 0.930 204 E CA -0.414 55.997 56.400 0.018 0.000 0.770 204 E CB 0.992 30.700 29.700 0.013 0.000 1.104 204 E HN 0.410 nan 8.360 nan 0.000 0.403 205 T N -0.087 114.488 114.554 0.035 0.000 2.946 205 T HA 0.094 4.444 4.350 0.000 0.000 0.312 205 T C 0.104 174.847 174.700 0.070 0.000 1.066 205 T CA -0.582 61.548 62.100 0.050 0.000 1.138 205 T CB 0.536 69.433 68.868 0.048 0.000 1.014 205 T HN 0.097 nan 8.240 nan 0.000 0.544 206 V N 4.243 124.217 119.914 0.101 0.000 2.482 206 V HA 0.643 4.763 4.120 0.000 0.000 0.295 206 V C 0.218 176.460 176.094 0.246 0.000 1.026 206 V CA -0.570 61.830 62.300 0.166 0.000 0.856 206 V CB 1.773 33.669 31.823 0.122 0.000 1.001 206 V HN 1.350 nan 8.190 nan 0.000 0.424 207 T N 1.069 115.789 114.554 0.277 0.000 2.921 207 T HA 0.512 4.862 4.350 0.000 0.000 0.297 207 T C -0.254 174.451 174.700 0.008 0.000 1.013 207 T CA -0.721 61.480 62.100 0.167 0.000 0.990 207 T CB 1.200 70.105 68.868 0.061 0.000 1.023 207 T HN 0.942 nan 8.240 nan 0.000 0.447 208 c N 3.320 121.692 118.600 -0.380 0.000 2.401 208 c HA 0.730 5.300 4.570 0.000 0.000 0.365 208 c C -0.135 173.660 174.090 -0.492 0.000 1.250 208 c CA -0.829 54.919 56.329 -0.969 0.000 2.131 208 c CB -0.346 41.168 42.510 -1.660 0.000 2.445 208 c HN 0.897 nan 8.230 nan 0.000 0.550 209 N N 2.847 121.280 118.700 -0.445 0.000 2.443 209 N HA 0.461 5.202 4.740 0.000 0.000 0.269 209 N C -1.349 174.006 175.510 -0.259 0.000 0.985 209 N CA -0.306 52.588 53.050 -0.260 0.000 0.921 209 N CB 1.991 40.378 38.487 -0.168 0.000 1.195 209 N HN 0.621 nan 8.380 nan 0.000 0.492 210 V N 1.224 121.007 119.914 -0.218 0.000 2.384 210 V HA 0.673 4.793 4.120 0.000 0.000 0.287 210 V C -0.041 175.967 176.094 -0.143 0.000 1.020 210 V CA -0.695 61.484 62.300 -0.201 0.000 0.850 210 V CB 1.225 32.913 31.823 -0.226 0.000 0.987 210 V HN 0.797 nan 8.190 nan 0.000 0.436 211 A N 3.520 126.267 122.820 -0.121 0.000 2.342 211 A HA 0.720 5.040 4.320 0.000 0.000 0.323 211 A C -0.672 176.897 177.584 -0.025 0.000 1.125 211 A CA -0.508 51.488 52.037 -0.068 0.000 0.785 211 A CB 0.924 19.886 19.000 -0.064 0.000 1.221 211 A HN 0.979 nan 8.150 nan 0.000 0.463 212 H N 4.142 123.139 119.070 -0.123 0.000 2.854 212 H HA 0.276 4.832 4.556 0.000 0.000 0.275 212 H C -2.338 172.952 175.328 -0.063 0.000 1.198 212 H CA -1.950 54.029 56.048 -0.114 0.000 1.489 212 H CB 1.703 31.397 29.762 -0.113 0.000 1.519 212 H HN 0.388 nan 8.280 nan 0.000 0.503 213 P HA -0.193 nan 4.420 nan 0.000 0.213 213 P C 1.573 178.678 177.300 -0.325 0.000 1.170 213 P CA 2.191 65.170 63.100 -0.201 0.000 0.902 213 P CB 0.117 31.738 31.700 -0.133 0.000 0.789 214 A N 0.011 122.530 122.820 -0.501 0.000 1.969 214 A HA -0.291 4.029 4.320 0.000 0.000 0.223 214 A C 2.083 179.453 177.584 -0.356 0.000 1.218 214 A CA 3.065 54.824 52.037 -0.464 0.000 0.667 214 A CB -1.703 16.961 19.000 -0.560 0.000 0.826 214 A HN 0.423 nan 8.150 nan 0.000 0.472 215 S N -2.745 112.683 115.700 -0.454 0.000 2.663 215 S HA 0.415 4.885 4.470 0.000 0.000 0.243 215 S C 0.338 174.904 174.600 -0.057 0.000 1.009 215 S CA 0.684 58.821 58.200 -0.105 0.000 0.988 215 S CB -0.237 63.036 63.200 0.123 0.000 0.896 215 S HN 0.874 nan 8.310 nan 0.000 0.502 216 S N 1.123 116.760 115.700 -0.104 0.000 3.436 216 S HA -0.124 4.346 4.470 0.000 0.000 0.393 216 S C -0.126 174.462 174.600 -0.019 0.000 0.914 216 S CA 0.862 59.029 58.200 -0.055 0.000 1.317 216 S CB -1.681 61.497 63.200 -0.037 0.000 0.920 216 S HN 0.762 nan 8.310 nan 0.000 0.564 217 T N 1.833 116.384 114.554 -0.005 0.000 2.861 217 T HA 0.620 4.970 4.350 0.000 0.000 0.287 217 T C -0.594 174.101 174.700 -0.008 0.000 1.003 217 T CA -0.718 61.392 62.100 0.017 0.000 0.977 217 T CB 1.433 70.345 68.868 0.074 0.000 0.996 217 T HN 0.292 nan 8.240 nan 0.000 0.448 218 K N 3.290 123.676 120.400 -0.024 0.000 2.637 218 K HA 0.640 4.960 4.320 0.000 0.000 0.248 218 K C -1.940 174.629 176.600 -0.051 0.000 0.971 218 K CA -0.559 55.702 56.287 -0.044 0.000 0.858 218 K CB 0.860 33.336 32.500 -0.040 0.000 1.170 218 K HN 0.359 nan 8.250 nan 0.000 0.443 219 V N 3.792 123.661 119.914 -0.075 0.000 2.656 219 V HA 0.543 4.663 4.120 0.000 0.000 0.307 219 V C -0.887 175.145 176.094 -0.103 0.000 1.051 219 V CA -0.818 61.434 62.300 -0.081 0.000 0.893 219 V CB 2.098 33.867 31.823 -0.091 0.000 0.999 219 V HN 0.781 nan 8.190 nan 0.000 0.426 220 D N 3.580 123.930 120.400 -0.083 0.000 2.350 220 D HA 0.521 5.161 4.640 0.000 0.000 0.245 220 D C -0.585 175.669 176.300 -0.076 0.000 1.036 220 D CA -0.593 53.351 54.000 -0.093 0.000 0.848 220 D CB 2.309 43.072 40.800 -0.062 0.000 1.307 220 D HN 0.228 nan 8.370 nan 0.000 0.469 221 K N 1.725 122.070 120.400 -0.091 0.000 2.664 221 K HA 0.173 4.493 4.320 0.000 0.000 0.234 221 K C -0.504 176.096 176.600 -0.002 0.000 0.980 221 K CA -0.663 55.598 56.287 -0.042 0.000 0.996 221 K CB 2.205 34.675 32.500 -0.050 0.000 1.190 221 K HN 0.323 nan 8.250 nan 0.000 0.479 222 K N 3.510 123.926 120.400 0.027 0.000 2.412 222 K HA 0.136 4.456 4.320 0.000 0.000 0.281 222 K C 0.325 176.980 176.600 0.091 0.000 1.027 222 K CA -0.234 56.091 56.287 0.063 0.000 0.989 222 K CB 0.437 32.967 32.500 0.050 0.000 0.935 222 K HN 0.260 nan 8.250 nan 0.000 0.475 227 P HA 0.192 nan 4.420 nan 0.000 0.243 227 P C -0.202 177.117 177.300 0.032 0.000 1.134 227 P CA 0.681 63.801 63.100 0.033 0.000 1.109 227 P CB -0.100 31.615 31.700 0.025 0.000 1.140 228 R N 0.000 120.522 120.500 0.036 0.000 2.786 228 R HA 0.000 4.340 4.340 0.000 0.000 0.208 228 R CA 0.000 56.120 56.100 0.032 0.000 0.921 228 R CB 0.000 30.325 30.300 0.041 0.000 0.687 228 R HN 0.000 nan 8.270 nan 0.000 0.535