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 2dbl_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 0.000 176.019 176.000 0.032 0.000 1.003 1 Q CA 0.000 55.816 55.803 0.022 0.000 1.022 1 Q CB 0.000 28.748 28.738 0.017 0.000 1.108 2 I N 2.044 122.633 120.570 0.033 0.000 2.362 2 I HA 0.389 4.559 4.170 -0.001 0.000 0.289 2 I C -0.029 176.112 176.117 0.040 0.000 0.994 2 I CA -0.247 61.085 61.300 0.054 0.000 1.158 2 I CB 1.420 39.450 38.000 0.049 0.000 1.315 2 I HN 0.509 nan 8.210 nan 0.000 0.451 3 Q N 5.676 125.519 119.800 0.072 0.000 2.685 3 Q HA 0.621 4.961 4.340 -0.001 0.000 0.301 3 Q C -2.074 173.974 176.000 0.081 0.000 0.924 3 Q CA -1.089 54.744 55.803 0.050 0.000 0.755 3 Q CB 2.362 31.121 28.738 0.036 0.000 1.470 3 Q HN 0.352 nan 8.270 nan 0.000 0.434 4 L N 1.053 122.303 121.223 0.045 0.000 2.322 4 L HA 0.640 4.980 4.340 -0.001 0.000 0.281 4 L C -0.834 176.042 176.870 0.010 0.000 1.014 4 L CA -0.710 54.150 54.840 0.034 0.000 0.815 4 L CB 1.938 43.986 42.059 -0.019 0.000 1.247 4 L HN 0.541 nan 8.230 nan 0.000 0.421 5 V N 4.307 124.218 119.914 -0.005 0.000 2.448 5 V HA 0.540 4.659 4.120 -0.001 0.000 0.295 5 V C -0.507 175.575 176.094 -0.020 0.000 1.025 5 V CA -0.233 62.063 62.300 -0.007 0.000 0.859 5 V CB 1.594 33.414 31.823 -0.005 0.000 0.988 5 V HN 0.852 nan 8.190 nan 0.000 0.431 6 Q N 3.623 123.416 119.800 -0.013 0.000 2.241 6 Q HA 0.554 4.894 4.340 -0.001 0.000 0.262 6 Q C 0.019 176.028 176.000 0.015 0.000 1.014 6 Q CA -0.766 55.034 55.803 -0.005 0.000 0.885 6 Q CB 2.047 30.775 28.738 -0.016 0.000 1.311 6 Q HN 0.814 nan 8.270 nan 0.000 0.461 7 S N -0.093 115.631 115.700 0.041 0.000 2.606 7 S HA 0.265 4.734 4.470 -0.001 0.000 0.257 7 S C 0.316 174.939 174.600 0.039 0.000 1.327 7 S CA -0.439 57.790 58.200 0.048 0.000 0.984 7 S CB 0.321 63.566 63.200 0.075 0.000 0.941 7 S HN 0.690 nan 8.310 nan 0.000 0.576 8 G N 0.469 109.292 108.800 0.037 0.000 2.599 8 G HA2 0.465 4.425 3.960 -0.001 0.000 0.264 8 G HA3 0.465 4.425 3.960 -0.001 0.000 0.264 8 G C -2.900 172.023 174.900 0.039 0.000 1.200 8 G CA -1.387 43.731 45.100 0.031 0.000 0.896 8 G HN 0.397 nan 8.290 nan 0.000 0.536 9 P HA 0.153 nan 4.420 nan 0.000 0.267 9 P C -0.456 176.876 177.300 0.052 0.000 1.205 9 P CA 0.256 63.382 63.100 0.042 0.000 0.765 9 P CB 0.775 32.493 31.700 0.030 0.000 0.828 10 E N 2.432 122.672 120.200 0.067 0.000 2.202 10 E HA 0.452 4.801 4.350 -0.001 0.000 0.272 10 E C -0.657 175.992 176.600 0.082 0.000 0.951 10 E CA -0.773 55.668 56.400 0.068 0.000 0.813 10 E CB 2.069 31.808 29.700 0.066 0.000 1.151 10 E HN 0.373 nan 8.360 nan 0.000 0.398 11 L N 2.432 123.704 121.223 0.083 0.000 2.372 11 L HA 0.418 4.757 4.340 -0.001 0.000 0.273 11 L C -1.176 175.750 176.870 0.093 0.000 0.989 11 L CA -0.606 54.301 54.840 0.112 0.000 0.841 11 L CB 0.865 43.002 42.059 0.131 0.000 1.225 11 L HN 0.243 nan 8.230 nan 0.000 0.414 12 K N 3.300 123.753 120.400 0.088 0.000 2.443 12 K HA 0.580 4.900 4.320 -0.001 0.000 0.251 12 K C -0.858 175.770 176.600 0.046 0.000 0.972 12 K CA -0.764 55.555 56.287 0.054 0.000 0.833 12 K CB 2.004 34.525 32.500 0.035 0.000 1.317 12 K HN 0.303 nan 8.250 nan 0.000 0.441 13 K N 1.098 121.510 120.400 0.018 0.000 2.520 13 K HA 0.489 4.809 4.320 -0.001 0.000 0.256 13 K C -2.233 174.364 176.600 -0.004 0.000 1.033 13 K CA -1.773 54.514 56.287 -0.001 0.000 1.007 13 K CB -0.067 32.422 32.500 -0.018 0.000 1.330 13 K HN 0.350 nan 8.250 nan 0.000 0.507 14 P HA 0.079 nan 4.420 nan 0.000 0.276 14 P C -0.061 177.224 177.300 -0.026 0.000 1.261 14 P CA 0.098 63.188 63.100 -0.016 0.000 0.800 14 P CB 0.275 31.965 31.700 -0.018 0.000 1.066 15 G N -0.638 108.141 108.800 -0.034 0.000 2.283 15 G HA2 -0.246 3.713 3.960 -0.001 0.000 0.280 15 G HA3 -0.246 3.713 3.960 -0.001 0.000 0.280 15 G C 0.166 175.039 174.900 -0.046 0.000 1.029 15 G CA 0.281 45.355 45.100 -0.044 0.000 0.840 15 G HN 0.544 nan 8.290 nan 0.000 0.505 16 E N -0.940 119.232 120.200 -0.046 0.000 2.950 16 E HA 0.739 5.089 4.350 -0.001 0.000 0.234 16 E C 0.300 176.861 176.600 -0.065 0.000 0.936 16 E CA -0.004 56.369 56.400 -0.044 0.000 1.114 16 E CB 1.087 30.770 29.700 -0.027 0.000 1.555 16 E HN 0.509 nan 8.360 nan 0.000 0.488 17 T N -1.887 112.631 114.554 -0.060 0.000 2.923 17 T HA 0.556 4.906 4.350 -0.001 0.000 0.311 17 T C -0.880 173.782 174.700 -0.063 0.000 1.183 17 T CA -0.787 61.264 62.100 -0.081 0.000 1.020 17 T CB 1.241 70.060 68.868 -0.081 0.000 1.165 17 T HN 0.152 nan 8.240 nan 0.000 0.482 18 V N 1.766 121.631 119.914 -0.083 0.000 2.709 18 V HA 0.660 4.780 4.120 -0.001 0.000 0.308 18 V C -0.494 175.568 176.094 -0.054 0.000 1.062 18 V CA -0.845 61.422 62.300 -0.055 0.000 0.901 18 V CB 2.120 33.910 31.823 -0.056 0.000 1.003 18 V HN 0.993 nan 8.190 nan 0.000 0.425 19 K N 4.853 125.253 120.400 -0.001 0.000 2.507 19 K HA 0.603 4.922 4.320 -0.001 0.000 0.253 19 K C -1.063 175.611 176.600 0.123 0.000 0.969 19 K CA -0.472 55.843 56.287 0.048 0.000 0.908 19 K CB 1.037 33.568 32.500 0.051 0.000 1.127 19 K HN 0.615 nan 8.250 nan 0.000 0.437 20 I N 2.571 123.216 120.570 0.124 0.000 2.395 20 I HA 0.112 4.281 4.170 -0.001 0.000 0.289 20 I C 0.021 176.302 176.117 0.272 0.000 1.023 20 I CA -0.245 61.172 61.300 0.194 0.000 1.350 20 I CB 1.700 39.843 38.000 0.239 0.000 1.409 20 I HN 0.463 nan 8.210 nan 0.000 0.507 21 S N 5.049 120.858 115.700 0.181 0.000 2.462 21 S HA 0.270 4.740 4.470 -0.001 0.000 0.294 21 S C -0.540 174.060 174.600 0.001 0.000 1.144 21 S CA -0.588 57.627 58.200 0.024 0.000 1.088 21 S CB 1.354 64.566 63.200 0.019 0.000 1.009 21 S HN 0.750 nan 8.310 nan 0.000 0.484 22 c N 5.717 124.265 118.600 -0.086 0.000 2.492 22 c HA 0.430 5.000 4.570 -0.001 0.000 0.284 22 c C -0.067 173.958 174.090 -0.108 0.000 1.082 22 c CA -0.864 55.410 56.329 -0.092 0.000 1.555 22 c CB -1.180 41.239 42.510 -0.153 0.000 1.798 22 c HN 0.840 nan 8.230 nan 0.000 0.413 23 K N 3.982 124.322 120.400 -0.099 0.000 2.262 23 K HA 0.611 4.931 4.320 -0.001 0.000 0.282 23 K C 0.065 176.623 176.600 -0.070 0.000 1.066 23 K CA 0.069 56.287 56.287 -0.116 0.000 0.901 23 K CB 1.247 33.684 32.500 -0.106 0.000 1.089 23 K HN 0.799 nan 8.250 nan 0.000 0.476 24 A N 2.718 125.477 122.820 -0.103 0.000 2.293 24 A HA 0.555 4.874 4.320 -0.001 0.000 0.302 24 A C -0.537 176.970 177.584 -0.129 0.000 1.119 24 A CA -0.378 51.653 52.037 -0.010 0.000 0.823 24 A CB 0.725 19.765 19.000 0.067 0.000 1.097 24 A HN 0.798 nan 8.150 nan 0.000 0.491 25 S N -0.122 115.567 115.700 -0.018 0.000 2.543 25 S HA 0.636 5.105 4.470 -0.001 0.000 0.274 25 S C 0.337 174.977 174.600 0.067 0.000 1.149 25 S CA 0.375 58.551 58.200 -0.040 0.000 0.866 25 S CB 0.970 64.154 63.200 -0.026 0.000 1.111 25 S HN 2.688 nan 8.310 nan 0.000 0.457 26 G N 0.768 109.590 108.800 0.037 0.000 2.268 26 G HA2 -0.180 3.780 3.960 -0.001 0.000 0.240 26 G HA3 -0.180 3.780 3.960 -0.001 0.000 0.240 26 G C -0.181 174.817 174.900 0.165 0.000 1.010 26 G CA 0.717 45.874 45.100 0.094 0.000 0.618 26 G HN 2.130 nan 8.290 nan 0.000 0.516 27 Y N -0.915 119.414 120.300 0.048 0.000 2.562 27 Y HA 0.816 5.365 4.550 -0.001 0.000 0.343 27 Y C 0.188 176.189 175.900 0.169 0.000 1.025 27 Y CA -1.405 56.745 58.100 0.083 0.000 1.082 27 Y CB 1.271 39.731 38.460 -0.001 0.000 1.264 27 Y HN 0.814 nan 8.280 nan 0.000 0.478 28 A N 3.421 126.411 122.820 0.285 0.000 2.639 28 A HA 0.108 4.427 4.320 -0.001 0.000 0.295 28 A C 0.658 178.403 177.584 0.268 0.000 1.443 28 A CA -0.292 51.886 52.037 0.235 0.000 1.117 28 A CB -1.542 17.630 19.000 0.286 0.000 1.098 28 A HN 0.898 nan 8.150 nan 0.000 0.552 29 F N 3.140 122.986 119.950 -0.175 0.000 2.147 29 F HA -0.260 4.266 4.527 -0.001 0.000 0.301 29 F C 2.471 178.356 175.800 0.142 0.000 1.084 29 F CA 2.800 60.701 58.000 -0.166 0.000 1.268 29 F CB -0.341 38.541 39.000 -0.198 0.000 1.009 29 F HN 0.574 nan 8.300 nan 0.000 0.486 30 T N -1.414 113.255 114.554 0.192 0.000 2.951 30 T HA -0.165 4.185 4.350 -0.001 0.000 0.268 30 T C 1.087 175.938 174.700 0.251 0.000 1.073 30 T CA 1.001 63.199 62.100 0.163 0.000 1.134 30 T CB -0.884 68.105 68.868 0.201 0.000 0.884 30 T HN 0.572 nan 8.240 nan 0.000 0.479 31 N N 0.211 119.077 118.700 0.277 0.000 2.839 31 N HA 0.283 5.023 4.740 -0.001 0.000 0.314 31 N C -1.416 174.082 175.510 -0.021 0.000 1.449 31 N CA -0.529 52.651 53.050 0.218 0.000 1.050 31 N CB 0.177 38.742 38.487 0.130 0.000 1.364 31 N HN 0.322 nan 8.380 nan 0.000 0.512 32 Y N -0.863 119.599 120.300 0.271 0.000 2.604 32 Y HA 0.429 4.979 4.550 -0.001 0.000 0.331 32 Y C 0.222 176.062 175.900 -0.101 0.000 1.158 32 Y CA -1.038 57.058 58.100 -0.006 0.000 1.056 32 Y CB 1.557 40.059 38.460 0.069 0.000 1.330 32 Y HN 0.126 nan 8.280 nan 0.000 0.457 33 G N 0.529 109.274 108.800 -0.092 0.000 2.462 33 G HA2 0.565 4.524 3.960 -0.001 0.000 0.319 33 G HA3 0.565 4.524 3.960 -0.001 0.000 0.319 33 G C -1.523 173.423 174.900 0.076 0.000 1.171 33 G CA -0.674 44.523 45.100 0.163 0.000 0.920 33 G HN 0.394 nan 8.290 nan 0.000 0.499 34 V N 2.060 122.024 119.914 0.083 0.000 2.384 34 V HA 0.327 4.446 4.120 -0.001 0.000 0.287 34 V C -0.293 175.772 176.094 -0.049 0.000 1.020 34 V CA -0.985 61.270 62.300 -0.076 0.000 0.850 34 V CB 1.180 32.958 31.823 -0.075 0.000 0.987 34 V HN 0.662 nan 8.190 nan 0.000 0.436 35 N N 2.767 121.296 118.700 -0.286 0.000 2.459 35 N HA 0.533 5.273 4.740 -0.001 0.000 0.288 35 N C -1.378 173.829 175.510 -0.505 0.000 1.186 35 N CA -0.406 52.506 53.050 -0.231 0.000 0.917 35 N CB 2.271 40.426 38.487 -0.554 0.000 1.219 35 N HN 0.552 nan 8.380 nan 0.000 0.525 36 W N 0.040 121.137 121.300 -0.337 0.000 2.883 36 W HA 0.527 5.186 4.660 -0.000 0.000 0.335 36 W C -0.865 175.565 176.519 -0.149 0.000 1.083 36 W CA -0.554 56.649 57.345 -0.236 0.000 1.233 36 W CB 1.363 30.691 29.460 -0.220 0.000 1.412 36 W HN -0.044 nan 8.180 nan 0.000 0.490 37 V N 3.076 123.111 119.914 0.201 0.000 2.525 37 V HA 0.327 4.446 4.120 -0.001 0.000 0.299 37 V C -0.378 175.892 176.094 0.293 0.000 1.034 37 V CA -1.526 60.915 62.300 0.235 0.000 0.863 37 V CB 1.558 33.532 31.823 0.250 0.000 0.999 37 V HN 0.429 nan 8.190 nan 0.000 0.423 38 K N 4.081 124.559 120.400 0.130 0.000 2.227 38 K HA 0.492 4.811 4.320 -0.001 0.000 0.280 38 K C -0.403 176.205 176.600 0.014 0.000 1.041 38 K CA -0.328 55.924 56.287 -0.060 0.000 0.905 38 K CB 1.185 33.587 32.500 -0.163 0.000 1.068 38 K HN 0.818 nan 8.250 nan 0.000 0.470 39 E N 3.158 123.333 120.200 -0.043 0.000 2.176 39 E HA 0.494 4.843 4.350 -0.001 0.000 0.267 39 E C -1.758 174.827 176.600 -0.025 0.000 0.893 39 E CA -0.847 55.588 56.400 0.058 0.000 0.761 39 E CB 1.708 31.524 29.700 0.195 0.000 1.133 39 E HN 0.708 nan 8.360 nan 0.000 0.409 40 A N 4.680 127.516 122.820 0.027 0.000 2.401 40 A HA 0.633 4.953 4.320 -0.001 0.000 0.310 40 A C -2.621 174.993 177.584 0.050 0.000 1.075 40 A CA -1.833 50.224 52.037 0.033 0.000 0.746 40 A CB 1.137 20.177 19.000 0.067 0.000 1.277 40 A HN 0.499 nan 8.150 nan 0.000 0.425 41 P HA 0.224 nan 4.420 nan 0.000 0.257 41 P C 1.143 178.473 177.300 0.052 0.000 1.189 41 P CA 1.992 65.123 63.100 0.051 0.000 0.780 41 P CB 0.299 32.033 31.700 0.056 0.000 0.772 42 G N 2.992 111.819 108.800 0.046 0.000 2.550 42 G HA2 -0.305 3.654 3.960 -0.001 0.000 0.233 42 G HA3 -0.305 3.654 3.960 -0.001 0.000 0.233 42 G C 0.483 175.413 174.900 0.049 0.000 1.170 42 G CA 0.049 45.175 45.100 0.043 0.000 0.693 42 G HN 0.564 nan 8.290 nan 0.000 0.512 43 K N 1.061 121.496 120.400 0.059 0.000 2.234 43 K HA 0.355 4.675 4.320 -0.001 0.000 0.251 43 K C 0.618 177.262 176.600 0.073 0.000 1.011 43 K CA -0.078 56.252 56.287 0.071 0.000 0.889 43 K CB 0.194 32.747 32.500 0.087 0.000 1.011 43 K HN 0.308 nan 8.250 nan 0.000 0.505 44 E N 0.750 121.002 120.200 0.086 0.000 2.397 44 E HA 0.127 4.477 4.350 -0.001 0.000 0.254 44 E C -0.459 176.209 176.600 0.113 0.000 1.231 44 E CA -0.123 56.332 56.400 0.092 0.000 0.954 44 E CB 0.422 30.182 29.700 0.100 0.000 1.024 44 E HN 0.282 nan 8.360 nan 0.000 0.481 45 L N 1.928 123.224 121.223 0.121 0.000 2.369 45 L HA 0.173 4.513 4.340 -0.001 0.000 0.279 45 L C 0.255 177.252 176.870 0.212 0.000 1.108 45 L CA 0.091 55.028 54.840 0.162 0.000 0.852 45 L CB 0.317 42.470 42.059 0.156 0.000 1.169 45 L HN 0.265 nan 8.230 nan 0.000 0.452 46 K N 4.603 125.142 120.400 0.232 0.000 2.483 46 K HA 0.137 4.457 4.320 -0.001 0.000 0.256 46 K C -0.964 175.832 176.600 0.326 0.000 0.961 46 K CA -0.723 55.736 56.287 0.288 0.000 0.873 46 K CB 0.889 33.567 32.500 0.296 0.000 1.107 46 K HN 0.419 nan 8.250 nan 0.000 0.432 47 W N 6.692 128.131 121.300 0.232 0.000 2.397 47 W HA 0.030 4.689 4.660 -0.001 0.000 0.327 47 W C 0.293 176.986 176.519 0.289 0.000 1.421 47 W CA 0.224 57.706 57.345 0.230 0.000 1.288 47 W CB 0.415 30.025 29.460 0.249 0.000 1.312 47 W HN 0.771 nan 8.180 nan 0.000 0.559 48 M N 4.447 123.805 119.600 -0.403 0.000 2.466 48 M HA 0.263 4.743 4.480 -0.001 0.000 0.265 48 M C 1.164 177.232 176.300 -0.385 0.000 1.122 48 M CA 1.359 56.519 55.300 -0.235 0.000 1.157 48 M CB 0.110 32.558 32.600 -0.253 0.000 1.352 48 M HN 0.601 nan 8.290 nan 0.000 0.464 49 G N -1.051 107.181 108.800 -0.946 0.000 2.335 49 G HA2 0.291 4.250 3.960 -0.001 0.000 0.291 49 G HA3 0.291 4.250 3.960 -0.001 0.000 0.291 49 G C -2.799 172.062 174.900 -0.066 0.000 1.261 49 G CA -0.704 44.078 45.100 -0.531 0.000 0.871 49 G HN 0.249 nan 8.290 nan 0.000 0.491 50 W N -0.390 120.969 121.300 0.098 0.000 3.137 50 W HA 0.804 5.463 4.660 -0.001 0.000 0.324 50 W C -1.724 174.791 176.519 -0.008 0.000 1.253 50 W CA -1.078 56.335 57.345 0.113 0.000 1.183 50 W CB 1.231 30.950 29.460 0.431 0.000 1.424 50 W HN 0.895 nan 8.180 nan 0.000 0.566 51 I N 3.128 123.584 120.570 -0.189 0.000 3.580 51 I HA 0.550 4.719 4.170 -0.001 0.000 0.296 51 I C -0.487 175.390 176.117 -0.400 0.000 1.146 51 I CA -0.767 60.326 61.300 -0.345 0.000 1.051 51 I CB 1.704 39.621 38.000 -0.138 0.000 1.364 51 I HN 0.402 nan 8.210 nan 0.000 0.482 52 I N 0.099 120.659 120.570 -0.016 0.000 4.547 52 I HA 0.070 4.240 4.170 -0.001 0.000 0.303 52 I C 1.642 177.837 176.117 0.130 0.000 1.188 52 I CA 0.392 61.675 61.300 -0.028 0.000 1.320 52 I CB -1.255 36.599 38.000 -0.243 0.000 1.495 52 I HN 0.540 nan 8.210 nan 0.000 0.462 53 Y N 2.851 123.168 120.300 0.029 0.000 1.967 53 Y HA -0.343 4.207 4.550 -0.001 0.000 0.260 53 Y C 2.970 178.867 175.900 -0.005 0.000 1.181 53 Y CA 2.676 60.777 58.100 0.002 0.000 1.097 53 Y CB -1.254 37.190 38.460 -0.026 0.000 0.934 53 Y HN 0.364 nan 8.280 nan 0.000 0.492 54 T N -3.770 110.912 114.554 0.213 0.000 3.060 54 T HA 0.418 4.768 4.350 -0.001 0.000 0.249 54 T C 1.730 176.459 174.700 0.048 0.000 1.079 54 T CA 0.979 63.139 62.100 0.100 0.000 1.013 54 T CB 0.197 69.114 68.868 0.082 0.000 0.975 54 T HN 0.622 nan 8.240 nan 0.000 0.518 55 G N 1.477 110.298 108.800 0.035 0.000 3.909 55 G HA2 -0.317 3.642 3.960 -0.001 0.000 0.218 55 G HA3 -0.317 3.642 3.960 -0.001 0.000 0.218 55 G C 0.058 174.942 174.900 -0.027 0.000 1.404 55 G CA 0.276 45.387 45.100 0.018 0.000 0.905 55 G HN 0.827 nan 8.290 nan 0.000 0.589 56 E N 3.416 123.592 120.200 -0.039 0.000 2.521 56 E HA 0.397 4.747 4.350 -0.001 0.000 0.270 56 E C -2.147 174.364 176.600 -0.148 0.000 1.082 56 E CA 0.216 56.581 56.400 -0.058 0.000 0.997 56 E CB 0.576 30.247 29.700 -0.048 0.000 0.990 56 E HN 0.456 nan 8.360 nan 0.000 0.458 57 P HA 0.332 nan 4.420 nan 0.000 0.313 57 P C -1.557 175.555 177.300 -0.313 0.000 1.452 57 P CA -0.825 62.136 63.100 -0.232 0.000 1.129 57 P CB 2.127 33.767 31.700 -0.100 0.000 1.417 58 T N 2.542 116.920 114.554 -0.293 0.000 2.767 58 T HA 0.486 4.836 4.350 -0.001 0.000 0.284 58 T C -0.689 173.888 174.700 -0.206 0.000 0.973 58 T CA 0.041 62.076 62.100 -0.107 0.000 0.996 58 T CB -0.003 68.995 68.868 0.216 0.000 0.927 58 T HN 0.155 nan 8.240 nan 0.000 0.456 59 Y N 1.259 121.598 120.300 0.064 0.000 2.387 59 Y HA 0.514 5.063 4.550 -0.000 0.000 0.336 59 Y C 0.322 176.210 175.900 -0.019 0.000 1.067 59 Y CA -1.041 57.024 58.100 -0.059 0.000 1.114 59 Y CB 1.131 39.492 38.460 -0.165 0.000 1.208 59 Y HN 0.307 nan 8.280 nan 0.000 0.458 60 V N 3.662 123.622 119.914 0.077 0.000 2.546 60 V HA -0.003 4.117 4.120 -0.001 0.000 0.284 60 V C 0.359 176.450 176.094 -0.004 0.000 1.050 60 V CA -0.073 62.277 62.300 0.083 0.000 0.981 60 V CB 1.227 33.106 31.823 0.094 0.000 0.990 60 V HN 0.907 nan 8.190 nan 0.000 0.474 61 D N 2.848 123.241 120.400 -0.011 0.000 2.558 61 D HA -0.282 4.357 4.640 -0.001 0.000 0.190 61 D C 1.581 177.730 176.300 -0.252 0.000 1.047 61 D CA 2.424 56.370 54.000 -0.090 0.000 0.880 61 D CB -0.005 40.763 40.800 -0.053 0.000 0.926 61 D HN 0.786 nan 8.370 nan 0.000 0.465 62 D N -1.468 118.664 120.400 -0.448 0.000 2.158 62 D HA -0.129 4.511 4.640 -0.001 0.000 0.197 62 D C 0.826 176.400 176.300 -1.211 0.000 0.995 62 D CA 0.775 54.254 54.000 -0.868 0.000 0.846 62 D CB -0.062 39.998 40.800 -1.232 0.000 0.941 62 D HN 0.272 nan 8.370 nan 0.000 0.456 63 F N 0.371 120.106 119.950 -0.359 0.000 2.750 63 F HA 0.249 4.776 4.527 0.000 0.000 0.297 63 F C 0.737 176.310 175.800 -0.379 0.000 1.138 63 F CA -0.516 57.039 58.000 -0.741 0.000 1.346 63 F CB -0.105 38.255 39.000 -1.068 0.000 0.965 63 F HN -0.427 nan 8.300 nan 0.000 0.514 64 K N 0.381 120.657 120.400 -0.208 0.000 2.382 64 K HA 0.264 4.584 4.320 -0.001 0.000 0.275 64 K C 1.405 177.892 176.600 -0.189 0.000 1.009 64 K CA 0.899 57.048 56.287 -0.230 0.000 0.970 64 K CB 0.449 32.865 32.500 -0.140 0.000 0.934 64 K HN 0.454 nan 8.250 nan 0.000 0.479 65 G N 3.122 111.705 108.800 -0.362 0.000 3.327 65 G HA2 -0.443 3.517 3.960 -0.001 0.000 0.227 65 G HA3 -0.443 3.517 3.960 -0.001 0.000 0.227 65 G C 1.363 176.148 174.900 -0.191 0.000 1.287 65 G CA 0.925 45.873 45.100 -0.253 0.000 0.953 65 G HN 0.631 nan 8.290 nan 0.000 0.549 66 R N -0.144 120.306 120.500 -0.084 0.000 2.153 66 R HA 0.234 4.573 4.340 -0.001 0.000 0.218 66 R C 0.236 176.321 176.300 -0.358 0.000 1.072 66 R CA 0.460 56.424 56.100 -0.227 0.000 0.990 66 R CB -0.123 29.995 30.300 -0.304 0.000 0.889 66 R HN 0.352 nan 8.270 nan 0.000 0.452 67 F N 0.216 120.001 119.950 -0.274 0.000 2.410 67 F HA 0.479 5.005 4.527 -0.001 0.000 0.349 67 F C 0.131 175.654 175.800 -0.461 0.000 1.117 67 F CA -1.032 56.785 58.000 -0.305 0.000 1.104 67 F CB 1.668 40.520 39.000 -0.245 0.000 1.122 67 F HN -0.110 nan 8.300 nan 0.000 0.483 68 A N 3.630 126.358 122.820 -0.152 0.000 2.356 68 A HA 0.765 5.085 4.320 -0.001 0.000 0.310 68 A C -1.578 176.072 177.584 0.111 0.000 1.075 68 A CA -0.501 51.485 52.037 -0.085 0.000 0.746 68 A CB 0.532 19.488 19.000 -0.073 0.000 1.221 68 A HN 0.458 nan 8.150 nan 0.000 0.443 69 F N 2.203 122.253 119.950 0.167 0.000 2.371 69 F HA 0.470 4.997 4.527 0.000 0.000 0.363 69 F C 0.846 176.682 175.800 0.059 0.000 1.122 69 F CA -0.691 57.306 58.000 -0.006 0.000 1.129 69 F CB 1.217 40.162 39.000 -0.092 0.000 1.173 69 F HN 0.528 nan 8.300 nan 0.000 0.489 70 S N 3.498 119.366 115.700 0.280 0.000 2.745 70 S HA 0.862 5.332 4.470 -0.001 0.000 0.292 70 S C -1.092 173.718 174.600 0.349 0.000 1.127 70 S CA -0.790 57.559 58.200 0.249 0.000 1.007 70 S CB 2.080 65.385 63.200 0.175 0.000 1.165 70 S HN 0.471 nan 8.310 nan 0.000 0.544 71 L N 1.081 122.526 121.223 0.371 0.000 2.830 71 L HA 0.495 4.835 4.340 -0.001 0.000 0.259 71 L C -2.091 174.986 176.870 0.344 0.000 0.926 71 L CA -0.015 55.058 54.840 0.389 0.000 0.993 71 L CB 1.990 44.204 42.059 0.257 0.000 1.589 71 L HN 0.716 nan 8.230 nan 0.000 0.460 72 E N 1.790 122.219 120.200 0.383 0.000 2.914 72 E HA 0.379 4.728 4.350 -0.001 0.000 0.246 72 E C 0.167 176.870 176.600 0.172 0.000 1.146 72 E CA 0.250 56.805 56.400 0.258 0.000 0.803 72 E CB 0.755 30.614 29.700 0.265 0.000 1.409 72 E HN 0.667 nan 8.360 nan 0.000 0.392 73 T N 0.149 114.817 114.554 0.190 0.000 2.699 73 T HA -0.250 4.100 4.350 -0.001 0.000 0.268 73 T C 1.758 176.484 174.700 0.043 0.000 1.036 73 T CA 1.963 64.176 62.100 0.188 0.000 1.147 73 T CB -0.333 68.688 68.868 0.255 0.000 0.862 73 T HN 0.506 nan 8.240 nan 0.000 0.446 74 S N 2.769 118.495 115.700 0.044 0.000 2.372 74 S HA -0.148 4.322 4.470 -0.001 0.000 0.227 74 S C 2.280 176.850 174.600 -0.048 0.000 1.044 74 S CA 1.129 59.333 58.200 0.007 0.000 1.050 74 S CB -0.840 62.371 63.200 0.018 0.000 0.901 74 S HN 0.619 nan 8.310 nan 0.000 0.447 75 A N 0.438 123.230 122.820 -0.047 0.000 2.259 75 A HA 0.489 4.808 4.320 -0.001 0.000 0.208 75 A C 1.489 178.941 177.584 -0.220 0.000 1.201 75 A CA 0.691 52.677 52.037 -0.084 0.000 0.824 75 A CB -0.886 18.110 19.000 -0.006 0.000 0.838 75 A HN 0.692 nan 8.150 nan 0.000 0.485 76 S N -1.213 114.243 115.700 -0.405 0.000 3.119 76 S HA -0.170 4.300 4.470 -0.001 0.000 0.298 76 S C 0.641 174.767 174.600 -0.789 0.000 1.294 76 S CA 1.446 59.059 58.200 -0.978 0.000 1.091 76 S CB -1.884 60.836 63.200 -0.800 0.000 1.271 76 S HN 0.761 nan 8.310 nan 0.000 0.693 77 T N 1.758 116.116 114.554 -0.327 0.000 2.882 77 T HA 0.678 5.027 4.350 -0.001 0.000 0.287 77 T C 0.229 174.836 174.700 -0.156 0.000 0.992 77 T CA 0.214 62.153 62.100 -0.269 0.000 1.076 77 T CB 1.638 70.318 68.868 -0.314 0.000 0.961 77 T HN 0.505 nan 8.240 nan 0.000 0.490 78 A N 2.374 125.094 122.820 -0.166 0.000 2.337 78 A HA 0.836 5.155 4.320 -0.001 0.000 0.331 78 A C -1.576 175.891 177.584 -0.195 0.000 1.137 78 A CA -0.695 51.379 52.037 0.061 0.000 0.807 78 A CB 0.782 19.943 19.000 0.268 0.000 1.250 78 A HN 0.810 nan 8.150 nan 0.000 0.468 79 Y N -0.318 120.167 120.300 0.308 0.000 2.524 79 Y HA 0.625 5.175 4.550 -0.001 0.000 0.347 79 Y C -0.448 175.384 175.900 -0.114 0.000 1.005 79 Y CA -0.714 57.492 58.100 0.176 0.000 1.025 79 Y CB 2.192 40.707 38.460 0.092 0.000 1.275 79 Y HN 0.676 nan 8.280 nan 0.000 0.460 80 L N 2.895 123.977 121.223 -0.234 0.000 2.385 80 L HA 0.623 4.963 4.340 -0.001 0.000 0.273 80 L C -1.099 175.657 176.870 -0.191 0.000 0.990 80 L CA -0.434 54.081 54.840 -0.541 0.000 0.821 80 L CB 2.024 43.241 42.059 -1.403 0.000 1.279 80 L HN 0.901 nan 8.230 nan 0.000 0.412 81 E N 4.953 125.076 120.200 -0.128 0.000 2.336 81 E HA 0.578 4.928 4.350 -0.001 0.000 0.267 81 E C -2.083 174.391 176.600 -0.210 0.000 0.906 81 E CA -0.780 55.542 56.400 -0.131 0.000 0.781 81 E CB 2.359 32.006 29.700 -0.087 0.000 1.261 81 E HN 0.433 nan 8.360 nan 0.000 0.436 82 L N 3.142 124.304 121.223 -0.103 0.000 2.596 82 L HA 0.345 4.684 4.340 -0.001 0.000 0.265 82 L C -0.717 176.133 176.870 -0.033 0.000 0.962 82 L CA -0.802 53.992 54.840 -0.077 0.000 0.891 82 L CB 1.302 43.335 42.059 -0.044 0.000 1.248 82 L HN 0.609 nan 8.230 nan 0.000 0.410 83 K N 1.276 121.667 120.400 -0.015 0.000 2.107 83 K HA 0.220 4.539 4.320 -0.001 0.000 0.251 83 K C 0.948 177.575 176.600 0.045 0.000 1.012 83 K CA -0.296 56.002 56.287 0.018 0.000 0.920 83 K CB 1.115 33.638 32.500 0.039 0.000 1.033 83 K HN 0.451 nan 8.250 nan 0.000 0.478 84 N N 0.847 119.574 118.700 0.045 0.000 2.519 84 N HA -0.140 4.600 4.740 -0.001 0.000 0.186 84 N C 0.566 176.129 175.510 0.087 0.000 1.062 84 N CA 0.642 53.728 53.050 0.059 0.000 0.910 84 N CB 0.336 38.848 38.487 0.042 0.000 0.958 84 N HN 0.340 nan 8.380 nan 0.000 0.445 85 E N 0.108 120.367 120.200 0.099 0.000 2.502 85 E HA -0.053 4.297 4.350 -0.001 0.000 0.194 85 E C 0.169 176.879 176.600 0.183 0.000 1.062 85 E CA 0.380 56.858 56.400 0.130 0.000 0.867 85 E CB 0.184 29.960 29.700 0.128 0.000 0.888 85 E HN 0.449 nan 8.360 nan 0.000 0.510 86 D N 0.128 120.643 120.400 0.192 0.000 2.340 86 D HA -0.022 4.617 4.640 -0.001 0.000 0.220 86 D C 0.023 176.492 176.300 0.282 0.000 1.039 86 D CA 0.298 54.464 54.000 0.277 0.000 0.866 86 D CB 0.051 40.982 40.800 0.218 0.000 0.913 86 D HN -0.094 nan 8.370 nan 0.000 0.523 87 T N 1.582 116.251 114.554 0.191 0.000 2.765 87 T HA 0.426 4.775 4.350 -0.001 0.000 0.284 87 T C 0.271 175.040 174.700 0.114 0.000 0.946 87 T CA 0.091 62.288 62.100 0.162 0.000 1.185 87 T CB 0.400 69.350 68.868 0.136 0.000 0.887 87 T HN 0.153 nan 8.240 nan 0.000 0.532 88 A N 3.576 126.440 122.820 0.074 0.000 2.483 88 A HA 0.755 5.074 4.320 -0.001 0.000 0.306 88 A C -0.638 176.837 177.584 -0.181 0.000 1.137 88 A CA -0.939 51.036 52.037 -0.104 0.000 0.626 88 A CB 1.038 19.873 19.000 -0.276 0.000 1.352 88 A HN 0.491 nan 8.150 nan 0.000 0.508 89 T N 0.873 115.244 114.554 -0.306 0.000 2.812 89 T HA 0.620 4.970 4.350 -0.001 0.000 0.282 89 T C -1.687 172.760 174.700 -0.421 0.000 0.990 89 T CA 0.189 62.137 62.100 -0.254 0.000 0.960 89 T CB 0.427 69.195 68.868 -0.167 0.000 0.948 89 T HN 0.349 nan 8.240 nan 0.000 0.438 90 Y N 2.263 122.539 120.300 -0.040 0.000 2.331 90 Y HA 0.589 5.139 4.550 -0.001 0.000 0.338 90 Y C -0.264 175.607 175.900 -0.049 0.000 0.992 90 Y CA -1.075 57.078 58.100 0.089 0.000 1.121 90 Y CB 0.777 39.372 38.460 0.224 0.000 1.184 90 Y HN 0.549 nan 8.280 nan 0.000 0.469 91 F N 2.404 122.485 119.950 0.219 0.000 2.458 91 F HA 0.605 5.131 4.527 -0.001 0.000 0.330 91 F C -0.023 175.632 175.800 -0.241 0.000 1.082 91 F CA -1.039 57.007 58.000 0.076 0.000 0.995 91 F CB 1.324 40.482 39.000 0.264 0.000 1.170 91 F HN 0.529 nan 8.300 nan 0.000 0.478 92 c N 0.600 119.003 118.600 -0.330 0.000 2.408 92 c HA 0.947 5.516 4.570 -0.001 0.000 0.321 92 c C -0.544 173.198 174.090 -0.581 0.000 1.245 92 c CA -0.488 55.290 56.329 -0.919 0.000 1.523 92 c CB 0.381 42.075 42.510 -1.360 0.000 2.178 92 c HN 0.894 nan 8.230 nan 0.000 0.488 93 T N 1.370 115.483 114.554 -0.734 0.000 2.907 93 T HA 0.549 4.898 4.350 -0.001 0.000 0.292 93 T C -0.633 173.733 174.700 -0.556 0.000 1.043 93 T CA -0.610 61.050 62.100 -0.733 0.000 1.003 93 T CB 1.398 69.532 68.868 -1.223 0.000 1.084 93 T HN 0.931 nan 8.240 nan 0.000 0.483 94 R N 1.056 121.293 120.500 -0.439 0.000 2.220 94 R HA 0.475 4.815 4.340 -0.001 0.000 0.340 94 R C 0.184 176.335 176.300 -0.248 0.000 1.076 94 R CA -0.307 55.577 56.100 -0.359 0.000 0.920 94 R CB -0.086 29.872 30.300 -0.570 0.000 1.062 94 R HN 0.917 nan 8.270 nan 0.000 0.469 95 G N 2.981 111.688 108.800 -0.156 0.000 2.338 95 G HA2 0.039 3.999 3.960 -0.001 0.000 0.298 95 G HA3 0.039 3.999 3.960 -0.001 0.000 0.298 95 G C -0.826 174.021 174.900 -0.087 0.000 1.140 95 G CA -0.437 44.616 45.100 -0.079 0.000 0.860 95 G HN 0.660 nan 8.290 nan 0.000 0.470 96 D N 1.886 122.238 120.400 -0.081 0.000 2.317 96 D HA 0.117 4.757 4.640 -0.001 0.000 0.234 96 D C 0.292 176.437 176.300 -0.259 0.000 1.112 96 D CA -0.505 53.450 54.000 -0.074 0.000 0.840 96 D CB 0.949 41.767 40.800 0.030 0.000 1.078 96 D HN 0.374 nan 8.370 nan 0.000 0.486 97 Y N 2.169 122.384 120.300 -0.141 0.000 2.465 97 Y HA -0.174 4.376 4.550 -0.001 0.000 0.289 97 Y C 1.991 177.816 175.900 -0.126 0.000 1.150 97 Y CA 0.442 58.446 58.100 -0.159 0.000 1.293 97 Y CB -0.021 38.338 38.460 -0.169 0.000 0.977 97 Y HN 0.305 nan 8.280 nan 0.000 0.556 98 V N -0.710 119.212 119.914 0.013 0.000 2.403 98 V HA -0.096 4.024 4.120 -0.001 0.000 0.239 98 V C 1.450 177.514 176.094 -0.050 0.000 1.041 98 V CA 1.414 63.710 62.300 -0.007 0.000 1.051 98 V CB -0.319 31.505 31.823 0.001 0.000 0.704 98 V HN 0.272 nan 8.190 nan 0.000 0.472 99 N N -0.286 118.374 118.700 -0.067 0.000 2.400 99 N HA 0.143 4.882 4.740 -0.001 0.000 0.228 99 N C -0.109 175.307 175.510 -0.157 0.000 1.023 99 N CA 0.609 53.602 53.050 -0.095 0.000 1.150 99 N CB -0.296 38.145 38.487 -0.075 0.000 1.452 99 N HN 0.297 nan 8.380 nan 0.000 0.605 100 F N 2.153 121.994 119.950 -0.182 0.000 2.308 100 F HA 0.272 4.798 4.527 -0.001 0.000 0.370 100 F C 0.839 176.542 175.800 -0.161 0.000 1.100 100 F CA -1.798 56.020 58.000 -0.304 0.000 1.108 100 F CB 0.625 39.294 39.000 -0.551 0.000 1.293 100 F HN 0.163 nan 8.300 nan 0.000 0.478 101 D N 0.485 120.882 120.400 -0.005 0.000 2.277 101 D HA 0.018 4.657 4.640 -0.001 0.000 0.209 101 D C 0.190 176.523 176.300 0.056 0.000 0.970 101 D CA 0.662 54.682 54.000 0.033 0.000 0.874 101 D CB 0.229 41.006 40.800 -0.038 0.000 0.982 101 D HN 0.157 nan 8.370 nan 0.000 0.504 102 V N 1.553 121.415 119.914 -0.087 0.000 2.313 102 V HA 0.275 4.395 4.120 -0.001 0.000 0.278 102 V C -1.030 175.044 176.094 -0.033 0.000 1.017 102 V CA -0.910 61.355 62.300 -0.057 0.000 0.823 102 V CB 0.758 32.446 31.823 -0.225 0.000 1.010 102 V HN 0.037 nan 8.190 nan 0.000 0.443 103 W N 2.629 123.878 121.300 -0.086 0.000 2.449 103 W HA 0.703 5.363 4.660 -0.001 0.000 0.331 103 W C 0.881 177.407 176.519 0.011 0.000 1.119 103 W CA -0.312 57.003 57.345 -0.049 0.000 1.240 103 W CB 1.202 30.625 29.460 -0.062 0.000 1.251 103 W HN 0.689 nan 8.180 nan 0.000 0.576 104 G N 0.497 109.456 108.800 0.265 0.000 2.572 104 G HA2 0.420 4.380 3.960 -0.001 0.000 0.261 104 G HA3 0.420 4.380 3.960 -0.001 0.000 0.261 104 G C 0.713 175.779 174.900 0.276 0.000 1.197 104 G CA -0.138 45.064 45.100 0.170 0.000 0.870 104 G HN 0.727 nan 8.290 nan 0.000 0.548 105 A N -0.516 122.379 122.820 0.124 0.000 2.121 105 A HA 0.478 4.797 4.320 -0.001 0.000 0.218 105 A C 1.568 179.120 177.584 -0.053 0.000 1.154 105 A CA 1.629 53.724 52.037 0.097 0.000 0.679 105 A CB -0.920 18.104 19.000 0.040 0.000 0.795 105 A HN 2.594 nan 8.150 nan 0.000 0.458 106 G N -2.982 105.669 108.800 -0.249 0.000 2.675 106 G HA2 0.218 4.178 3.960 -0.001 0.000 0.686 106 G HA3 0.218 4.178 3.960 -0.001 0.000 0.686 106 G C -0.552 174.182 174.900 -0.276 0.000 1.215 106 G CA -0.387 44.315 45.100 -0.664 0.000 0.777 106 G HN 0.852 nan 8.290 nan 0.000 0.638 107 T N 1.435 115.869 114.554 -0.199 0.000 3.109 107 T HA 0.632 4.981 4.350 -0.001 0.000 0.311 107 T C -0.041 174.685 174.700 0.044 0.000 1.011 107 T CA -0.081 62.008 62.100 -0.019 0.000 1.026 107 T CB 1.652 70.567 68.868 0.078 0.000 1.047 107 T HN 0.916 nan 8.240 nan 0.000 0.448 108 T N 2.518 117.094 114.554 0.038 0.000 2.771 108 T HA 0.529 4.878 4.350 -0.001 0.000 0.291 108 T C 0.087 174.866 174.700 0.131 0.000 0.954 108 T CA -0.569 61.571 62.100 0.067 0.000 1.045 108 T CB 1.174 70.059 68.868 0.028 0.000 0.917 108 T HN 0.331 nan 8.240 nan 0.000 0.484 109 V N 3.615 123.649 119.914 0.201 0.000 2.435 109 V HA 0.490 4.610 4.120 -0.001 0.000 0.290 109 V C 0.165 176.356 176.094 0.163 0.000 1.030 109 V CA -0.420 61.998 62.300 0.196 0.000 0.881 109 V CB 1.970 33.955 31.823 0.269 0.000 0.983 109 V HN 1.008 nan 8.190 nan 0.000 0.445 110 T N 4.859 119.497 114.554 0.140 0.000 2.809 110 T HA 0.545 4.894 4.350 -0.001 0.000 0.284 110 T C -0.634 174.159 174.700 0.156 0.000 0.992 110 T CA -0.297 61.894 62.100 0.151 0.000 0.957 110 T CB 1.372 70.331 68.868 0.152 0.000 0.942 110 T HN 0.345 nan 8.240 nan 0.000 0.439 111 V N 2.894 122.897 119.914 0.149 0.000 2.417 111 V HA 0.842 4.961 4.120 -0.001 0.000 0.291 111 V C 0.058 176.222 176.094 0.117 0.000 1.024 111 V CA -0.531 61.838 62.300 0.115 0.000 0.861 111 V CB 1.653 33.529 31.823 0.089 0.000 0.985 111 V HN 0.887 nan 8.190 nan 0.000 0.436 112 S N 1.824 117.574 115.700 0.084 0.000 2.556 112 S HA 0.331 4.800 4.470 -0.001 0.000 0.280 112 S C 0.288 174.819 174.600 -0.113 0.000 1.141 112 S CA -0.249 57.952 58.200 0.002 0.000 0.883 112 S CB 2.064 65.315 63.200 0.086 0.000 1.103 112 S HN 0.836 nan 8.310 nan 0.000 0.453 113 S N 1.291 116.892 115.700 -0.164 0.000 2.614 113 S HA 0.449 4.918 4.470 -0.001 0.000 0.230 113 S C 0.549 174.980 174.600 -0.283 0.000 0.952 113 S CA -0.140 57.956 58.200 -0.174 0.000 0.949 113 S CB 0.150 63.283 63.200 -0.113 0.000 0.786 113 S HN 0.880 nan 8.310 nan 0.000 0.478 114 A N 1.937 124.434 122.820 -0.539 0.000 2.354 114 A HA 0.598 4.917 4.320 -0.001 0.000 0.269 114 A C 0.333 177.554 177.584 -0.604 0.000 1.109 114 A CA -0.377 51.224 52.037 -0.727 0.000 0.800 114 A CB 0.506 18.703 19.000 -1.339 0.000 1.045 114 A HN 0.110 nan 8.150 nan 0.000 0.489 115 K N 0.884 121.102 120.400 -0.303 0.000 2.118 115 K HA 0.404 4.723 4.320 -0.001 0.000 0.254 115 K C -0.095 176.527 176.600 0.036 0.000 0.961 115 K CA -0.280 55.945 56.287 -0.102 0.000 0.876 115 K CB 1.207 33.678 32.500 -0.049 0.000 1.077 115 K HN 0.736 nan 8.250 nan 0.000 0.440 116 T N 2.329 116.974 114.554 0.152 0.000 2.867 116 T HA 0.024 4.373 4.350 -0.001 0.000 0.290 116 T C -0.052 174.779 174.700 0.218 0.000 1.025 116 T CA 0.813 63.064 62.100 0.251 0.000 1.146 116 T CB 0.001 68.969 68.868 0.166 0.000 1.024 116 T HN 0.407 nan 8.240 nan 0.000 0.519 117 T N 5.762 120.509 114.554 0.322 0.000 2.933 117 T HA 0.493 4.842 4.350 -0.001 0.000 0.305 117 T C -2.683 172.203 174.700 0.309 0.000 1.092 117 T CA -1.154 61.094 62.100 0.247 0.000 1.008 117 T CB 2.179 71.162 68.868 0.192 0.000 1.102 117 T HN 0.209 nan 8.240 nan 0.000 0.469 118 P HA 0.420 nan 4.420 nan 0.000 0.281 118 P C -2.455 174.867 177.300 0.036 0.000 1.249 118 P CA -1.613 61.589 63.100 0.169 0.000 0.810 118 P CB 0.262 32.030 31.700 0.114 0.000 1.008 119 P HA 0.200 nan 4.420 nan 0.000 0.281 119 P C -0.903 176.322 177.300 -0.124 0.000 1.281 119 P CA -0.379 62.668 63.100 -0.088 0.000 0.811 119 P CB 0.814 32.367 31.700 -0.245 0.000 1.154 120 S N -0.078 115.511 115.700 -0.186 0.000 2.520 120 S HA 0.264 4.733 4.470 -0.001 0.000 0.324 120 S C -0.066 174.175 174.600 -0.598 0.000 1.069 120 S CA -0.584 57.375 58.200 -0.402 0.000 1.121 120 S CB 0.253 63.184 63.200 -0.449 0.000 0.971 120 S HN 0.155 nan 8.310 nan 0.000 0.463 121 V N 5.656 125.300 119.914 -0.449 0.000 2.352 121 V HA 0.189 4.308 4.120 -0.001 0.000 0.253 121 V C -0.715 175.186 176.094 -0.322 0.000 1.083 121 V CA -0.286 61.815 62.300 -0.331 0.000 0.993 121 V CB -1.234 30.458 31.823 -0.220 0.000 1.111 121 V HN 0.660 nan 8.190 nan 0.000 0.490 122 Y N 6.823 127.125 120.300 0.004 0.000 2.320 122 Y HA 0.516 5.066 4.550 -0.001 0.000 0.324 122 Y C -1.725 174.191 175.900 0.026 0.000 1.190 122 Y CA -2.852 55.260 58.100 0.019 0.000 1.215 122 Y CB 0.986 39.467 38.460 0.034 0.000 1.221 122 Y HN 0.374 nan 8.280 nan 0.000 0.486 123 P HA 0.455 nan 4.420 nan 0.000 0.287 123 P C -1.342 176.054 177.300 0.160 0.000 1.279 123 P CA -0.562 62.627 63.100 0.147 0.000 0.867 123 P CB 2.082 33.849 31.700 0.111 0.000 1.127 124 L N 1.224 122.545 121.223 0.164 0.000 2.442 124 L HA 0.587 4.927 4.340 -0.001 0.000 0.261 124 L C 0.070 177.010 176.870 0.116 0.000 1.000 124 L CA -0.616 54.303 54.840 0.133 0.000 0.882 124 L CB 1.506 43.652 42.059 0.146 0.000 1.207 124 L HN 0.368 nan 8.230 nan 0.000 0.443 125 A N 3.954 126.826 122.820 0.086 0.000 2.312 125 A HA 0.740 5.059 4.320 -0.001 0.000 0.328 125 A C -1.229 176.384 177.584 0.048 0.000 1.158 125 A CA -1.387 50.690 52.037 0.067 0.000 0.821 125 A CB 0.555 19.590 19.000 0.059 0.000 1.170 125 A HN 0.578 nan 8.150 nan 0.000 0.490 126 P HA -0.262 nan 4.420 nan 0.000 0.219 126 P C 1.047 178.361 177.300 0.023 0.000 1.151 126 P CA 2.191 65.306 63.100 0.026 0.000 0.850 126 P CB -0.102 31.608 31.700 0.016 0.000 0.784 127 G N -0.673 108.140 108.800 0.022 0.000 2.176 127 G HA2 -0.231 3.729 3.960 -0.001 0.000 0.252 127 G HA3 -0.231 3.729 3.960 -0.001 0.000 0.252 127 G C 0.244 175.151 174.900 0.013 0.000 1.024 127 G CA 0.329 45.439 45.100 0.017 0.000 0.755 127 G HN 0.458 nan 8.290 nan 0.000 0.507 128 S N -2.896 112.811 115.700 0.013 0.000 3.968 128 S HA 0.039 4.508 4.470 -0.001 0.000 0.373 128 S C 0.850 175.454 174.600 0.007 0.000 0.974 128 S CA 0.935 59.140 58.200 0.009 0.000 1.124 128 S CB -1.713 61.492 63.200 0.008 0.000 0.862 128 S HN 2.312 nan 8.310 nan 0.000 0.492 129 A N 0.394 123.218 122.820 0.007 0.000 2.271 129 A HA 0.900 5.220 4.320 -0.001 0.000 0.288 129 A C 0.706 178.291 177.584 0.002 0.000 1.094 129 A CA 0.109 52.149 52.037 0.005 0.000 0.828 129 A CB 0.627 19.630 19.000 0.005 0.000 1.091 129 A HN 1.462 nan 8.150 nan 0.000 0.493 134 T N 0.620 115.168 114.554 -0.009 0.000 2.643 134 T HA -0.039 4.311 4.350 -0.001 0.000 0.264 134 T C 0.459 175.155 174.700 -0.007 0.000 1.045 134 T CA 1.663 63.760 62.100 -0.007 0.000 1.155 134 T CB -0.291 68.572 68.868 -0.007 0.000 0.863 134 T HN 0.792 nan 8.240 nan 0.000 0.420 135 N N 0.115 118.809 118.700 -0.010 0.000 2.701 135 N HA 0.137 4.876 4.740 -0.001 0.000 0.258 135 N C -0.305 175.197 175.510 -0.013 0.000 1.262 135 N CA 0.277 53.321 53.050 -0.009 0.000 0.780 135 N CB 0.944 39.426 38.487 -0.008 0.000 1.380 135 N HN 0.305 nan 8.380 nan 0.000 0.548 136 S N -0.147 115.545 115.700 -0.013 0.000 3.477 136 S HA -0.285 4.185 4.470 -0.001 0.000 0.357 136 S C -0.025 174.562 174.600 -0.022 0.000 1.083 136 S CA 0.931 59.122 58.200 -0.015 0.000 1.042 136 S CB -1.603 61.588 63.200 -0.014 0.000 0.911 136 S HN 0.735 nan 8.310 nan 0.000 0.490 137 M N 0.725 120.310 119.600 -0.025 0.000 2.501 137 M HA 0.746 5.226 4.480 -0.001 0.000 0.293 137 M C -0.811 175.466 176.300 -0.038 0.000 1.192 137 M CA -0.835 54.443 55.300 -0.036 0.000 0.886 137 M CB 2.465 35.041 32.600 -0.040 0.000 1.710 137 M HN 0.568 nan 8.290 nan 0.000 0.457 138 V N -0.492 119.391 119.914 -0.051 0.000 2.914 138 V HA 0.945 5.064 4.120 -0.001 0.000 0.314 138 V C -0.685 175.358 176.094 -0.084 0.000 1.084 138 V CA -0.618 61.651 62.300 -0.052 0.000 0.963 138 V CB 1.916 33.716 31.823 -0.039 0.000 1.025 138 V HN 0.795 nan 8.190 nan 0.000 0.432 139 T N 5.069 119.575 114.554 -0.079 0.000 2.881 139 T HA 0.717 5.066 4.350 -0.001 0.000 0.291 139 T C -0.792 173.852 174.700 -0.094 0.000 0.990 139 T CA -0.384 61.645 62.100 -0.118 0.000 0.976 139 T CB 1.235 70.052 68.868 -0.084 0.000 0.970 139 T HN 0.490 nan 8.240 nan 0.000 0.438 140 L N 1.683 122.813 121.223 -0.154 0.000 2.267 140 L HA 1.027 5.366 4.340 -0.001 0.000 0.264 140 L C 0.712 177.544 176.870 -0.064 0.000 1.021 140 L CA -0.707 54.098 54.840 -0.057 0.000 0.861 140 L CB 1.108 43.166 42.059 -0.003 0.000 1.443 140 L HN 0.886 nan 8.230 nan 0.000 0.475 141 G N -0.961 107.950 108.800 0.185 0.000 2.556 141 G HA2 0.480 4.439 3.960 -0.001 0.000 0.294 141 G HA3 0.480 4.439 3.960 -0.001 0.000 0.294 141 G C -1.980 173.200 174.900 0.468 0.000 1.516 141 G CA -0.409 44.911 45.100 0.367 0.000 0.824 141 G HN 0.595 nan 8.290 nan 0.000 0.535 142 c N 0.451 119.347 118.600 0.492 0.000 2.397 142 c HA 0.821 5.391 4.570 -0.001 0.000 0.343 142 c C 0.212 174.409 174.090 0.179 0.000 1.188 142 c CA -0.542 55.907 56.329 0.200 0.000 1.992 142 c CB 1.084 43.550 42.510 -0.073 0.000 2.358 142 c HN 0.738 nan 8.230 nan 0.000 0.518 143 L N 2.962 124.273 121.223 0.146 0.000 2.388 143 L HA 0.504 4.843 4.340 -0.001 0.000 0.267 143 L C -0.959 175.963 176.870 0.087 0.000 0.995 143 L CA -0.191 54.748 54.840 0.165 0.000 0.864 143 L CB 0.860 43.056 42.059 0.229 0.000 1.216 143 L HN 0.548 nan 8.230 nan 0.000 0.430 144 V N 4.693 124.636 119.914 0.048 0.000 2.372 144 V HA 0.289 4.409 4.120 -0.001 0.000 0.261 144 V C 0.125 176.281 176.094 0.103 0.000 1.055 144 V CA -0.337 61.942 62.300 -0.035 0.000 0.930 144 V CB 0.715 32.462 31.823 -0.128 0.000 1.031 144 V HN 0.653 nan 8.190 nan 0.000 0.479 145 K N 3.486 123.937 120.400 0.086 0.000 2.316 145 K HA 0.682 5.002 4.320 -0.001 0.000 0.251 145 K C 0.727 177.433 176.600 0.177 0.000 0.934 145 K CA 0.124 56.519 56.287 0.181 0.000 0.802 145 K CB 1.780 34.406 32.500 0.210 0.000 1.171 145 K HN 0.791 nan 8.250 nan 0.000 0.426 146 G N 2.160 111.074 108.800 0.190 0.000 2.132 146 G HA2 -0.269 3.690 3.960 -0.001 0.000 0.234 146 G HA3 -0.269 3.690 3.960 -0.001 0.000 0.234 146 G C -0.511 174.477 174.900 0.146 0.000 0.989 146 G CA 0.750 45.927 45.100 0.128 0.000 0.676 146 G HN 0.680 nan 8.290 nan 0.000 0.522 147 Y N -1.424 118.892 120.300 0.027 0.000 2.392 147 Y HA 0.860 5.410 4.550 -0.000 0.000 0.323 147 Y C -0.307 175.714 175.900 0.200 0.000 1.291 147 Y CA -3.199 54.901 58.100 -0.000 0.000 1.345 147 Y CB 0.982 39.255 38.460 -0.312 0.000 1.320 147 Y HN 0.423 nan 8.280 nan 0.000 0.518 148 F N 1.256 121.347 119.950 0.234 0.000 2.651 148 F HA 0.538 5.065 4.527 -0.000 0.000 0.327 148 F C -3.139 172.912 175.800 0.419 0.000 1.133 148 F CA -2.047 56.102 58.000 0.248 0.000 1.076 148 F CB 1.892 40.910 39.000 0.029 0.000 1.315 148 F HN 0.381 nan 8.300 nan 0.000 0.499 149 P HA 0.317 nan 4.420 nan 0.000 0.310 149 P C -1.032 176.325 177.300 0.096 0.000 1.309 149 P CA -0.505 62.320 63.100 -0.458 0.000 0.769 149 P CB 0.871 32.384 31.700 -0.312 0.000 1.327 150 E N 0.674 120.830 120.200 -0.074 0.000 2.373 150 E HA 0.243 4.592 4.350 -0.001 0.000 0.263 150 E C -1.859 174.761 176.600 0.034 0.000 1.073 150 E CA -0.922 55.453 56.400 -0.042 0.000 0.894 150 E CB -0.021 29.489 29.700 -0.317 0.000 1.008 150 E HN 0.421 nan 8.360 nan 0.000 0.420 151 P HA 0.453 nan 4.420 nan 0.000 0.295 151 P C -1.033 176.323 177.300 0.092 0.000 1.303 151 P CA -0.628 62.513 63.100 0.069 0.000 0.907 151 P CB 1.580 33.281 31.700 0.001 0.000 1.322 152 V N -0.626 119.260 119.914 -0.047 0.000 2.914 152 V HA 0.501 4.620 4.120 -0.001 0.000 0.314 152 V C -0.230 175.794 176.094 -0.116 0.000 1.084 152 V CA -0.317 61.872 62.300 -0.185 0.000 0.963 152 V CB 2.261 33.739 31.823 -0.576 0.000 1.025 152 V HN 0.653 nan 8.190 nan 0.000 0.432 153 T N 2.743 117.233 114.554 -0.108 0.000 2.807 153 T HA 0.758 5.107 4.350 -0.001 0.000 0.279 153 T C -0.517 174.114 174.700 -0.115 0.000 0.993 153 T CA -0.383 61.668 62.100 -0.082 0.000 0.970 153 T CB 1.766 70.599 68.868 -0.058 0.000 0.950 153 T HN 0.368 nan 8.240 nan 0.000 0.441 163 S N 0.024 115.727 115.700 0.005 0.000 3.614 163 S HA -0.222 4.248 4.470 -0.001 0.000 0.360 163 S C 1.294 175.901 174.600 0.011 0.000 1.023 163 S CA 1.472 59.669 58.200 -0.006 0.000 1.114 163 S CB -1.283 61.911 63.200 -0.011 0.000 0.907 163 S HN 0.983 nan 8.310 nan 0.000 0.470 164 G N -0.801 108.018 108.800 0.032 0.000 2.284 164 G HA2 -0.321 3.638 3.960 -0.001 0.000 0.216 164 G HA3 -0.321 3.638 3.960 -0.001 0.000 0.216 164 G C 0.941 175.866 174.900 0.040 0.000 1.009 164 G CA 0.542 45.662 45.100 0.033 0.000 0.625 164 G HN 0.863 nan 8.290 nan 0.000 0.501 165 S N 0.196 115.921 115.700 0.041 0.000 2.387 165 S HA 0.040 4.510 4.470 -0.001 0.000 0.230 165 S C 1.109 175.733 174.600 0.040 0.000 1.035 165 S CA 1.014 59.236 58.200 0.036 0.000 1.014 165 S CB -0.132 63.089 63.200 0.034 0.000 0.836 165 S HN 0.502 nan 8.310 nan 0.000 0.466 166 L N 1.670 122.936 121.223 0.071 0.000 2.264 166 L HA 0.311 4.651 4.340 -0.001 0.000 0.287 166 L C 0.533 177.428 176.870 0.041 0.000 1.039 166 L CA -0.409 54.459 54.840 0.047 0.000 0.829 166 L CB 1.388 43.480 42.059 0.055 0.000 1.211 166 L HN 0.115 nan 8.230 nan 0.000 0.427 167 S N 0.278 115.980 115.700 0.005 0.000 2.431 167 S HA 0.052 4.522 4.470 -0.001 0.000 0.210 167 S C 0.745 175.322 174.600 -0.038 0.000 1.013 167 S CA -0.179 58.021 58.200 0.001 0.000 0.920 167 S CB 0.283 63.486 63.200 0.005 0.000 0.882 167 S HN 0.649 nan 8.310 nan 0.000 0.567 168 S N 1.498 117.168 115.700 -0.049 0.000 2.558 168 S HA 0.497 4.967 4.470 -0.001 0.000 0.288 168 S C 0.692 175.199 174.600 -0.154 0.000 1.318 168 S CA 0.112 58.268 58.200 -0.073 0.000 1.056 168 S CB 0.019 63.185 63.200 -0.057 0.000 0.853 168 S HN 0.949 nan 8.310 nan 0.000 0.505 172 H N 1.852 120.754 119.070 -0.280 0.000 2.716 172 H HA 0.378 4.934 4.556 -0.001 0.000 0.260 172 H C -0.471 174.487 175.328 -0.618 0.000 1.280 172 H CA -0.608 55.187 56.048 -0.421 0.000 1.506 172 H CB 1.487 30.927 29.762 -0.536 0.000 1.514 172 H HN 0.618 nan 8.280 nan 0.000 0.502 173 T N 3.624 118.057 114.554 -0.203 0.000 2.737 173 T HA 0.117 4.467 4.350 -0.001 0.000 0.296 173 T C 0.120 174.732 174.700 -0.148 0.000 0.922 173 T CA -0.353 61.654 62.100 -0.154 0.000 1.079 173 T CB -0.033 68.830 68.868 -0.008 0.000 0.892 173 T HN 0.170 nan 8.240 nan 0.000 0.514 174 F N 3.587 123.596 119.950 0.099 0.000 2.399 174 F HA 0.372 4.899 4.527 -0.000 0.000 0.342 174 F C -1.780 174.054 175.800 0.057 0.000 1.106 174 F CA -2.835 55.205 58.000 0.067 0.000 1.196 174 F CB -0.268 38.776 39.000 0.073 0.000 1.163 174 F HN 0.320 nan 8.300 nan 0.000 0.547 175 P HA 0.109 nan 4.420 nan 0.000 0.264 175 P C -0.752 176.619 177.300 0.119 0.000 1.193 175 P CA -0.058 63.118 63.100 0.128 0.000 0.763 175 P CB 0.446 32.202 31.700 0.093 0.000 0.810 176 A N 3.498 126.362 122.820 0.073 0.000 2.565 176 A HA 0.261 4.581 4.320 -0.001 0.000 0.237 176 A C 0.206 177.837 177.584 0.079 0.000 1.053 176 A CA 0.453 52.530 52.037 0.067 0.000 0.755 176 A CB -0.229 18.710 19.000 -0.102 0.000 0.980 176 A HN 0.393 nan 8.150 nan 0.000 0.506 177 V N 2.738 122.743 119.914 0.151 0.000 3.126 177 V HA 0.546 4.666 4.120 -0.001 0.000 0.314 177 V C -0.142 176.072 176.094 0.200 0.000 1.138 177 V CA -0.697 61.693 62.300 0.151 0.000 1.034 177 V CB 1.999 33.881 31.823 0.099 0.000 1.075 177 V HN 0.849 nan 8.190 nan 0.000 0.442 178 L N 1.416 122.723 121.223 0.139 0.000 2.334 178 L HA 0.620 4.960 4.340 -0.001 0.000 0.276 178 L C -0.516 176.367 176.870 0.021 0.000 1.014 178 L CA -0.004 54.875 54.840 0.064 0.000 0.815 178 L CB 1.660 43.747 42.059 0.047 0.000 1.268 178 L HN 0.664 nan 8.230 nan 0.000 0.428 179 Q N 2.947 122.736 119.800 -0.018 0.000 2.350 179 Q HA 0.412 4.752 4.340 -0.001 0.000 0.255 179 Q C -0.843 175.134 176.000 -0.038 0.000 0.951 179 Q CA -0.406 55.391 55.803 -0.010 0.000 0.751 179 Q CB 1.856 30.602 28.738 0.014 0.000 1.296 179 Q HN 0.925 nan 8.270 nan 0.000 0.453 184 L N 1.028 122.137 121.223 -0.189 0.000 2.352 184 L HA 0.470 4.810 4.340 -0.001 0.000 0.269 184 L C -0.480 176.172 176.870 -0.363 0.000 1.034 184 L CA -0.921 53.784 54.840 -0.224 0.000 0.806 184 L CB 0.664 42.676 42.059 -0.078 0.000 1.244 184 L HN -0.206 nan 8.230 nan 0.000 0.447 185 Y N -0.196 119.919 120.300 -0.308 0.000 2.310 185 Y HA 0.431 4.981 4.550 -0.000 0.000 0.326 185 Y C 0.290 176.024 175.900 -0.278 0.000 1.151 185 Y CA -0.650 57.130 58.100 -0.533 0.000 1.195 185 Y CB 1.645 39.324 38.460 -1.301 0.000 1.210 185 Y HN 0.392 nan 8.280 nan 0.000 0.483 186 T N 5.207 119.851 114.554 0.151 0.000 2.928 186 T HA 0.637 4.986 4.350 -0.001 0.000 0.296 186 T C -1.263 173.596 174.700 0.264 0.000 1.000 186 T CA -0.703 61.537 62.100 0.233 0.000 0.989 186 T CB 0.950 69.912 68.868 0.156 0.000 1.005 186 T HN 0.615 nan 8.240 nan 0.000 0.442 187 L N 2.145 123.548 121.223 0.300 0.000 2.465 187 L HA 0.889 5.228 4.340 -0.001 0.000 0.257 187 L C -1.250 175.752 176.870 0.220 0.000 0.988 187 L CA -0.560 54.434 54.840 0.257 0.000 0.827 187 L CB 2.152 44.373 42.059 0.269 0.000 1.397 187 L HN 0.798 nan 8.230 nan 0.000 0.410 188 S N 1.472 117.331 115.700 0.265 0.000 2.627 188 S HA 0.822 5.292 4.470 -0.001 0.000 0.283 188 S C -0.922 173.824 174.600 0.244 0.000 1.127 188 S CA -0.697 57.670 58.200 0.278 0.000 0.863 188 S CB 1.824 65.232 63.200 0.347 0.000 1.121 188 S HN 0.754 nan 8.310 nan 0.000 0.479 189 S N 0.366 116.202 115.700 0.227 0.000 2.564 189 S HA 0.844 5.314 4.470 -0.001 0.000 0.274 189 S C -1.233 173.505 174.600 0.230 0.000 1.124 189 S CA -0.346 57.958 58.200 0.173 0.000 0.869 189 S CB 1.485 64.896 63.200 0.351 0.000 1.105 189 S HN 1.549 nan 8.310 nan 0.000 0.472 190 S N 1.909 117.583 115.700 -0.044 0.000 2.541 190 S HA 0.810 5.280 4.470 -0.001 0.000 0.280 190 S C -1.247 173.014 174.600 -0.565 0.000 1.112 190 S CA -0.658 57.418 58.200 -0.207 0.000 0.925 190 S CB 1.436 64.576 63.200 -0.101 0.000 1.067 190 S HN 1.004 nan 8.310 nan 0.000 0.479 191 V N 1.949 121.338 119.914 -0.874 0.000 2.823 191 V HA 0.828 4.947 4.120 -0.001 0.000 0.312 191 V C -0.948 174.815 176.094 -0.552 0.000 1.072 191 V CA -0.064 61.690 62.300 -0.909 0.000 0.937 191 V CB 2.340 33.326 31.823 -1.395 0.000 1.013 191 V HN 1.136 nan 8.190 nan 0.000 0.430 192 T N 5.339 119.648 114.554 -0.408 0.000 2.848 192 T HA 0.725 5.075 4.350 -0.001 0.000 0.285 192 T C -0.761 173.813 174.700 -0.210 0.000 0.995 192 T CA -0.324 61.617 62.100 -0.266 0.000 0.970 192 T CB 1.399 70.130 68.868 -0.228 0.000 0.976 192 T HN 0.974 nan 8.240 nan 0.000 0.441 193 V N 1.583 121.404 119.914 -0.155 0.000 3.141 193 V HA 0.801 4.920 4.120 -0.001 0.000 0.312 193 V C -2.826 173.223 176.094 -0.076 0.000 1.157 193 V CA -3.140 59.095 62.300 -0.108 0.000 1.041 193 V CB 1.752 33.519 31.823 -0.094 0.000 1.071 193 V HN 0.521 nan 8.190 nan 0.000 0.441 194 P HA 0.233 nan 4.420 nan 0.000 0.272 194 P C 0.672 177.952 177.300 -0.033 0.000 1.223 194 P CA 0.059 63.135 63.100 -0.040 0.000 0.784 194 P CB 1.000 32.681 31.700 -0.032 0.000 0.923 195 S N -0.046 115.638 115.700 -0.026 0.000 2.419 195 S HA -0.099 4.371 4.470 -0.001 0.000 0.235 195 S C 1.286 175.878 174.600 -0.014 0.000 1.019 195 S CA 0.950 59.138 58.200 -0.019 0.000 0.982 195 S CB -0.372 62.819 63.200 -0.015 0.000 0.789 195 S HN 0.626 nan 8.310 nan 0.000 0.490 203 S N 0.238 115.942 115.700 0.007 0.000 2.380 203 S HA -0.125 4.344 4.470 -0.001 0.000 0.229 203 S C 0.711 175.316 174.600 0.009 0.000 1.043 203 S CA 1.474 59.678 58.200 0.006 0.000 1.038 203 S CB 0.024 63.226 63.200 0.003 0.000 0.872 203 S HN 0.423 nan 8.310 nan 0.000 0.456 204 E N -0.154 120.053 120.200 0.011 0.000 2.312 204 E HA 0.357 4.706 4.350 -0.001 0.000 0.267 204 E C -0.667 175.947 176.600 0.022 0.000 0.894 204 E CA -0.465 55.944 56.400 0.014 0.000 0.773 204 E CB 1.621 31.327 29.700 0.011 0.000 1.241 204 E HN 0.169 nan 8.360 nan 0.000 0.432 205 T N -0.898 113.672 114.554 0.028 0.000 2.832 205 T HA 0.417 4.767 4.350 -0.001 0.000 0.296 205 T C -0.190 174.547 174.700 0.061 0.000 0.968 205 T CA -0.734 61.390 62.100 0.040 0.000 1.107 205 T CB 0.837 69.725 68.868 0.034 0.000 0.916 205 T HN 0.191 nan 8.240 nan 0.000 0.517 206 V N 3.433 123.400 119.914 0.089 0.000 2.555 206 V HA 0.775 4.895 4.120 -0.001 0.000 0.302 206 V C -0.593 175.616 176.094 0.190 0.000 1.038 206 V CA -0.180 62.214 62.300 0.157 0.000 0.887 206 V CB 2.104 34.018 31.823 0.153 0.000 0.991 206 V HN 1.260 nan 8.190 nan 0.000 0.434 207 T N 4.566 119.244 114.554 0.207 0.000 2.894 207 T HA 0.475 4.825 4.350 -0.001 0.000 0.309 207 T C -0.767 173.825 174.700 -0.179 0.000 1.208 207 T CA -0.485 61.638 62.100 0.039 0.000 1.016 207 T CB 1.311 70.173 68.868 -0.010 0.000 1.192 207 T HN 1.059 nan 8.240 nan 0.000 0.491 208 c N 1.455 119.738 118.600 -0.528 0.000 2.417 208 c HA 0.839 5.409 4.570 -0.001 0.000 0.324 208 c C -0.594 173.200 174.090 -0.494 0.000 1.240 208 c CA -1.091 54.686 56.329 -0.921 0.000 1.632 208 c CB -0.391 41.214 42.510 -1.509 0.000 2.241 208 c HN 0.863 nan 8.230 nan 0.000 0.499 209 N N 1.934 120.392 118.700 -0.404 0.000 2.501 209 N HA 0.518 5.258 4.740 -0.001 0.000 0.245 209 N C -0.943 174.423 175.510 -0.240 0.000 0.974 209 N CA -0.370 52.533 53.050 -0.245 0.000 0.941 209 N CB 1.688 40.076 38.487 -0.164 0.000 1.122 209 N HN 0.648 nan 8.380 nan 0.000 0.507 210 V N 1.507 121.291 119.914 -0.216 0.000 2.328 210 V HA 0.729 4.849 4.120 -0.001 0.000 0.278 210 V C -0.107 175.901 176.094 -0.144 0.000 1.021 210 V CA -0.677 61.503 62.300 -0.201 0.000 0.838 210 V CB 0.725 32.414 31.823 -0.224 0.000 0.999 210 V HN 0.763 nan 8.190 nan 0.000 0.447 211 A N 3.902 126.652 122.820 -0.118 0.000 2.342 211 A HA 0.674 4.993 4.320 -0.001 0.000 0.323 211 A C -0.564 177.008 177.584 -0.020 0.000 1.125 211 A CA -0.514 51.485 52.037 -0.063 0.000 0.785 211 A CB 0.746 19.712 19.000 -0.057 0.000 1.221 211 A HN 0.953 nan 8.150 nan 0.000 0.463 212 H N 4.408 123.410 119.070 -0.114 0.000 2.791 212 H HA 0.294 4.849 4.556 -0.001 0.000 0.272 212 H C -2.198 173.102 175.328 -0.046 0.000 1.188 212 H CA -2.135 53.853 56.048 -0.100 0.000 1.436 212 H CB 1.561 31.268 29.762 -0.092 0.000 1.467 212 H HN 0.426 nan 8.280 nan 0.000 0.500 213 P HA -0.137 nan 4.420 nan 0.000 0.216 213 P C 1.501 178.671 177.300 -0.216 0.000 1.150 213 P CA 1.490 64.516 63.100 -0.122 0.000 0.837 213 P CB 0.186 31.843 31.700 -0.072 0.000 0.786 214 A N 0.227 122.820 122.820 -0.379 0.000 1.997 214 A HA -0.213 4.107 4.320 -0.001 0.000 0.221 214 A C 2.003 179.399 177.584 -0.314 0.000 1.172 214 A CA 2.569 54.380 52.037 -0.375 0.000 0.645 214 A CB -1.412 17.323 19.000 -0.441 0.000 0.813 214 A HN 0.405 nan 8.150 nan 0.000 0.454 215 S N -2.836 112.624 115.700 -0.399 0.000 2.749 215 S HA 0.394 4.864 4.470 -0.001 0.000 0.246 215 S C 0.366 174.930 174.600 -0.059 0.000 1.023 215 S CA 0.559 58.683 58.200 -0.126 0.000 1.012 215 S CB -0.060 63.151 63.200 0.019 0.000 0.942 215 S HN 0.704 nan 8.310 nan 0.000 0.531 216 S N 1.445 117.096 115.700 -0.081 0.000 3.524 216 S HA -0.119 4.351 4.470 -0.001 0.000 0.377 216 S C -0.163 174.429 174.600 -0.014 0.000 0.949 216 S CA 0.961 59.136 58.200 -0.041 0.000 1.264 216 S CB -1.845 61.337 63.200 -0.030 0.000 0.918 216 S HN 0.811 nan 8.310 nan 0.000 0.517 217 T N 2.122 116.676 114.554 0.000 0.000 2.881 217 T HA 0.505 4.854 4.350 -0.001 0.000 0.290 217 T C -0.407 174.291 174.700 -0.003 0.000 1.000 217 T CA -0.843 61.264 62.100 0.012 0.000 0.978 217 T CB 1.764 70.660 68.868 0.047 0.000 0.997 217 T HN 0.209 nan 8.240 nan 0.000 0.443 218 K N 2.085 122.470 120.400 -0.025 0.000 2.345 218 K HA 0.751 5.071 4.320 -0.001 0.000 0.255 218 K C -1.219 175.346 176.600 -0.058 0.000 0.934 218 K CA -0.870 55.389 56.287 -0.046 0.000 0.801 218 K CB 2.409 34.882 32.500 -0.045 0.000 1.137 218 K HN 0.315 nan 8.250 nan 0.000 0.424 219 V N 2.016 121.879 119.914 -0.085 0.000 2.656 219 V HA 0.327 4.446 4.120 -0.001 0.000 0.307 219 V C -0.966 175.058 176.094 -0.116 0.000 1.051 219 V CA -0.977 61.267 62.300 -0.094 0.000 0.893 219 V CB 2.100 33.858 31.823 -0.108 0.000 0.999 219 V HN 0.737 nan 8.190 nan 0.000 0.426 220 D N 3.667 124.007 120.400 -0.099 0.000 2.462 220 D HA 0.345 4.984 4.640 -0.001 0.000 0.245 220 D C -0.649 175.595 176.300 -0.093 0.000 1.122 220 D CA -0.527 53.407 54.000 -0.109 0.000 0.864 220 D CB 2.163 42.915 40.800 -0.081 0.000 1.098 220 D HN 0.263 nan 8.370 nan 0.000 0.541 221 K N 2.013 122.344 120.400 -0.115 0.000 2.293 221 K HA 0.195 4.515 4.320 -0.001 0.000 0.267 221 K C -0.060 176.507 176.600 -0.055 0.000 1.010 221 K CA -0.549 55.696 56.287 -0.071 0.000 0.875 221 K CB 2.456 34.915 32.500 -0.068 0.000 1.106 221 K HN 0.280 nan 8.250 nan 0.000 0.450 222 K N 5.584 125.975 120.400 -0.016 0.000 2.258 222 K HA 0.156 4.476 4.320 -0.001 0.000 0.284 222 K C 0.330 176.955 176.600 0.043 0.000 1.051 222 K CA -0.511 55.784 56.287 0.013 0.000 0.923 222 K CB 0.530 33.038 32.500 0.014 0.000 1.046 222 K HN 0.354 nan 8.250 nan 0.000 0.474 227 P HA 0.481 nan 4.420 nan 0.000 0.270 227 P C -0.668 176.648 177.300 0.026 0.000 1.223 227 P CA -0.112 63.006 63.100 0.029 0.000 0.785 227 P CB 1.269 32.983 31.700 0.023 0.000 0.923 228 R N 0.000 120.515 120.500 0.025 0.000 2.786 228 R HA 0.000 4.340 4.340 -0.001 0.000 0.208 228 R CA 0.000 56.112 56.100 0.021 0.000 0.921 228 R CB 0.000 30.314 30.300 0.023 0.000 0.687 228 R HN 0.000 nan 8.270 nan 0.000 0.535