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 2f3l_1_A DATA FIRST_RESID 7 DATA SEQUENCE ASYEDVKLIG EDFSGKSLTY AQFTNADLTD SNFSEADLRG AVFNGSALIG DATA SEQUENCE ADLHGADLTN GLAYLTSFKG ADLTNAVLTE AIXXRTKFDD AKITGADFSL DATA SEQUENCE AVLDVYEVDK LcDRADGVNP KTGVSTRESL Rc 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 7 A HA 0.000 nan 4.320 nan 0.000 0.244 7 A C 0.000 177.430 177.584 -0.257 0.000 1.274 7 A CA 0.000 51.952 52.037 -0.142 0.000 0.836 7 A CB 0.000 18.993 19.000 -0.011 0.000 0.831 8 S N 0.051 115.471 115.700 -0.466 0.000 2.603 8 S HA 0.728 5.194 4.470 -0.005 0.000 0.274 8 S C -2.092 172.150 174.600 -0.596 0.000 1.168 8 S CA -0.250 57.698 58.200 -0.420 0.000 0.963 8 S CB 0.602 63.651 63.200 -0.252 0.000 1.078 8 S HN 0.883 nan 8.310 nan 0.000 0.477 9 Y N 2.101 122.198 120.300 -0.338 0.000 2.391 9 Y HA 0.581 5.128 4.550 -0.005 0.000 0.341 9 Y C 0.099 175.949 175.900 -0.083 0.000 0.965 9 Y CA -0.711 57.279 58.100 -0.183 0.000 1.067 9 Y CB 1.916 40.269 38.460 -0.179 0.000 1.199 9 Y HN 0.560 nan 8.280 nan 0.000 0.450 10 E N 2.384 122.647 120.200 0.106 0.000 2.275 10 E HA 0.255 4.602 4.350 -0.005 0.000 0.270 10 E C -1.166 175.488 176.600 0.090 0.000 0.882 10 E CA -0.855 55.595 56.400 0.082 0.000 0.758 10 E CB 1.888 31.605 29.700 0.030 0.000 1.195 10 E HN 0.647 nan 8.360 nan 0.000 0.419 11 D N 0.074 120.528 120.400 0.090 0.000 2.911 11 D HA -0.165 4.472 4.640 -0.005 0.000 0.227 11 D C 0.299 176.652 176.300 0.089 0.000 1.164 11 D CA 1.170 55.216 54.000 0.076 0.000 0.782 11 D CB -1.761 39.071 40.800 0.053 0.000 1.094 11 D HN 0.304 nan 8.370 nan 0.000 0.425 12 V N -3.047 116.943 119.914 0.126 0.000 2.973 12 V HA 0.564 4.681 4.120 -0.005 0.000 0.314 12 V C 0.371 176.535 176.094 0.117 0.000 1.066 12 V CA -0.658 61.725 62.300 0.139 0.000 1.021 12 V CB 2.191 34.146 31.823 0.219 0.000 1.076 12 V HN -0.023 nan 8.190 nan 0.000 0.462 13 K N 2.777 123.240 120.400 0.106 0.000 2.521 13 K HA 0.562 4.879 4.320 -0.005 0.000 0.248 13 K C -1.225 175.431 176.600 0.094 0.000 0.978 13 K CA -0.291 56.046 56.287 0.083 0.000 0.947 13 K CB 1.478 34.014 32.500 0.060 0.000 1.165 13 K HN 0.632 nan 8.250 nan 0.000 0.445 14 L N 5.143 126.426 121.223 0.099 0.000 2.719 14 L HA 0.333 4.670 4.340 -0.005 0.000 0.236 14 L C -0.672 176.253 176.870 0.092 0.000 1.221 14 L CA -0.696 54.216 54.840 0.121 0.000 1.048 14 L CB 0.089 42.241 42.059 0.155 0.000 1.364 14 L HN 0.448 nan 8.230 nan 0.000 0.447 15 I N 1.274 121.882 120.570 0.062 0.000 2.371 15 I HA 0.330 4.497 4.170 -0.005 0.000 0.290 15 I C 1.409 177.543 176.117 0.028 0.000 1.028 15 I CA 0.115 61.438 61.300 0.039 0.000 1.345 15 I CB 1.135 39.151 38.000 0.027 0.000 1.407 15 I HN 0.535 nan 8.210 nan 0.000 0.501 16 G N 3.746 112.558 108.800 0.019 0.000 2.225 16 G HA2 -0.288 3.669 3.960 -0.005 0.000 0.267 16 G HA3 -0.288 3.669 3.960 -0.005 0.000 0.267 16 G C 0.261 175.152 174.900 -0.014 0.000 1.024 16 G CA 0.029 45.130 45.100 0.001 0.000 0.784 16 G HN 0.573 nan 8.290 nan 0.000 0.507 17 E N 0.043 120.245 120.200 0.003 0.000 2.349 17 E HA 0.501 4.848 4.350 -0.005 0.000 0.265 17 E C -0.226 176.310 176.600 -0.107 0.000 1.064 17 E CA -0.656 55.724 56.400 -0.034 0.000 0.886 17 E CB 0.810 30.574 29.700 0.107 0.000 1.036 17 E HN 0.161 nan 8.360 nan 0.000 0.413 18 D N 2.581 122.833 120.400 -0.247 0.000 2.427 18 D HA 0.168 4.805 4.640 -0.005 0.000 0.226 18 D C -0.893 175.162 176.300 -0.408 0.000 1.076 18 D CA -0.278 53.575 54.000 -0.244 0.000 0.849 18 D CB -0.003 40.695 40.800 -0.169 0.000 1.052 18 D HN 0.322 nan 8.370 nan 0.000 0.515 19 F N 1.290 121.041 119.950 -0.330 0.000 2.708 19 F HA 0.142 4.667 4.527 -0.003 0.000 0.300 19 F C 1.073 176.819 175.800 -0.090 0.000 1.118 19 F CA -0.589 57.276 58.000 -0.226 0.000 1.307 19 F CB 0.061 38.836 39.000 -0.375 0.000 0.986 19 F HN 0.164 nan 8.300 nan 0.000 0.522 20 S N -0.211 115.513 115.700 0.041 0.000 2.549 20 S HA 0.406 4.873 4.470 -0.005 0.000 0.286 20 S C 1.437 176.091 174.600 0.089 0.000 1.314 20 S CA 0.168 58.417 58.200 0.081 0.000 1.062 20 S CB 1.018 64.244 63.200 0.043 0.000 0.865 20 S HN 0.827 nan 8.310 nan 0.000 0.498 21 G N 2.123 110.992 108.800 0.115 0.000 2.189 21 G HA2 -0.278 3.679 3.960 -0.005 0.000 0.267 21 G HA3 -0.278 3.679 3.960 -0.005 0.000 0.267 21 G C 0.020 174.984 174.900 0.108 0.000 0.975 21 G CA 0.585 45.742 45.100 0.096 0.000 0.644 21 G HN 0.806 nan 8.290 nan 0.000 0.537 22 K N 0.510 121.001 120.400 0.151 0.000 2.154 22 K HA 0.474 4.791 4.320 -0.005 0.000 0.264 22 K C 0.306 177.014 176.600 0.180 0.000 1.008 22 K CA 0.027 56.416 56.287 0.169 0.000 0.937 22 K CB 1.291 33.929 32.500 0.231 0.000 1.002 22 K HN 0.105 nan 8.250 nan 0.000 0.469 23 S N 3.113 118.902 115.700 0.149 0.000 2.400 23 S HA 0.175 4.642 4.470 -0.005 0.000 0.295 23 S C -0.031 174.663 174.600 0.157 0.000 1.113 23 S CA -0.654 57.621 58.200 0.125 0.000 1.064 23 S CB 0.011 63.263 63.200 0.088 0.000 0.990 23 S HN 0.357 nan 8.310 nan 0.000 0.502 24 L N 5.347 126.669 121.223 0.164 0.000 3.209 24 L HA 0.262 4.599 4.340 -0.005 0.000 0.279 24 L C 0.900 177.831 176.870 0.102 0.000 1.301 24 L CA -0.052 54.898 54.840 0.183 0.000 1.004 24 L CB -0.453 41.775 42.059 0.281 0.000 1.402 24 L HN 0.545 nan 8.230 nan 0.000 0.577 25 T N 0.007 114.586 114.554 0.041 0.000 2.905 25 T HA 0.014 4.361 4.350 -0.005 0.000 0.299 25 T C 0.828 175.526 174.700 -0.002 0.000 1.024 25 T CA 0.877 62.928 62.100 -0.082 0.000 1.151 25 T CB -0.106 68.698 68.868 -0.108 0.000 0.987 25 T HN 0.427 nan 8.240 nan 0.000 0.535 26 Y N -0.946 119.369 120.300 0.025 0.000 4.705 26 Y HA -0.323 4.224 4.550 -0.005 0.000 0.226 26 Y C 1.236 177.113 175.900 -0.039 0.000 1.039 26 Y CA -0.027 58.071 58.100 -0.004 0.000 1.968 26 Y CB -2.016 36.439 38.460 -0.009 0.000 1.614 26 Y HN 0.841 nan 8.280 nan 0.000 0.619 27 A N 0.978 123.845 122.820 0.077 0.000 2.520 27 A HA 0.323 4.639 4.320 -0.005 0.000 0.235 27 A C 0.331 177.825 177.584 -0.149 0.000 1.065 27 A CA 0.240 52.249 52.037 -0.045 0.000 0.764 27 A CB 0.260 19.269 19.000 0.016 0.000 1.002 27 A HN 0.445 nan 8.150 nan 0.000 0.502 28 Q N 0.309 119.923 119.800 -0.309 0.000 2.330 28 Q HA 0.552 4.888 4.340 -0.005 0.000 0.269 28 Q C -1.928 173.827 176.000 -0.408 0.000 1.022 28 Q CA -0.084 55.568 55.803 -0.251 0.000 0.796 28 Q CB 2.099 30.754 28.738 -0.138 0.000 1.271 28 Q HN 0.609 nan 8.270 nan 0.000 0.450 29 F N 0.989 120.823 119.950 -0.193 0.000 2.434 29 F HA 0.331 4.855 4.527 -0.006 0.000 0.355 29 F C -0.071 175.717 175.800 -0.020 0.000 1.115 29 F CA -0.566 57.383 58.000 -0.085 0.000 1.010 29 F CB 1.942 40.839 39.000 -0.172 0.000 1.234 29 F HN 0.219 nan 8.300 nan 0.000 0.439 30 T N 3.030 117.674 114.554 0.149 0.000 2.770 30 T HA 0.213 4.560 4.350 -0.005 0.000 0.283 30 T C 0.357 175.126 174.700 0.115 0.000 0.988 30 T CA -0.793 61.376 62.100 0.116 0.000 0.957 30 T CB 0.777 69.685 68.868 0.066 0.000 0.930 30 T HN 0.758 nan 8.240 nan 0.000 0.443 31 N N 1.549 120.311 118.700 0.104 0.000 2.725 31 N HA -0.218 4.519 4.740 -0.005 0.000 0.251 31 N C -0.432 175.134 175.510 0.092 0.000 1.031 31 N CA 0.156 53.253 53.050 0.079 0.000 0.720 31 N CB -0.530 37.994 38.487 0.062 0.000 0.930 31 N HN 0.798 nan 8.380 nan 0.000 0.543 32 A N 0.813 123.705 122.820 0.120 0.000 2.337 32 A HA 0.399 4.716 4.320 -0.005 0.000 0.329 32 A C -0.514 177.113 177.584 0.073 0.000 1.146 32 A CA -0.624 51.494 52.037 0.135 0.000 0.800 32 A CB 1.391 20.541 19.000 0.251 0.000 1.220 32 A HN 0.362 nan 8.150 nan 0.000 0.472 33 D N 2.425 122.861 120.400 0.059 0.000 2.359 33 D HA 0.391 5.027 4.640 -0.005 0.000 0.230 33 D C -0.085 176.230 176.300 0.025 0.000 1.118 33 D CA -0.002 54.010 54.000 0.021 0.000 0.844 33 D CB 0.809 41.623 40.800 0.023 0.000 1.059 33 D HN 0.422 nan 8.370 nan 0.000 0.493 34 L N 3.062 124.278 121.223 -0.012 0.000 2.965 34 L HA 0.151 4.487 4.340 -0.005 0.000 0.254 34 L C 0.687 177.567 176.870 0.017 0.000 1.220 34 L CA -0.296 54.554 54.840 0.017 0.000 1.023 34 L CB 0.324 42.374 42.059 -0.015 0.000 1.355 34 L HN 0.213 nan 8.230 nan 0.000 0.545 35 T N 0.800 115.351 114.554 -0.005 0.000 2.891 35 T HA -0.092 4.255 4.350 -0.005 0.000 0.296 35 T C 0.534 175.243 174.700 0.013 0.000 1.025 35 T CA 0.442 62.538 62.100 -0.007 0.000 1.149 35 T CB 0.119 68.983 68.868 -0.008 0.000 1.007 35 T HN 0.348 nan 8.240 nan 0.000 0.528 36 D N 0.960 121.369 120.400 0.014 0.000 3.039 36 D HA -0.146 4.490 4.640 -0.005 0.000 0.222 36 D C 0.302 176.615 176.300 0.022 0.000 1.179 36 D CA 1.023 55.035 54.000 0.019 0.000 0.880 36 D CB -1.291 39.516 40.800 0.010 0.000 1.115 36 D HN 0.481 nan 8.370 nan 0.000 0.416 37 S N -0.087 115.638 115.700 0.041 0.000 2.603 37 S HA 0.287 4.753 4.470 -0.005 0.000 0.268 37 S C 0.379 174.964 174.600 -0.025 0.000 1.317 37 S CA -0.553 57.644 58.200 -0.006 0.000 1.012 37 S CB 1.190 64.390 63.200 0.000 0.000 0.926 37 S HN 0.250 nan 8.310 nan 0.000 0.539 38 N N 0.931 119.542 118.700 -0.149 0.000 2.476 38 N HA 0.329 5.066 4.740 -0.005 0.000 0.257 38 N C -1.390 174.003 175.510 -0.196 0.000 0.970 38 N CA -0.396 52.607 53.050 -0.079 0.000 0.938 38 N CB 0.199 38.657 38.487 -0.047 0.000 1.144 38 N HN 0.461 nan 8.380 nan 0.000 0.500 39 F N 0.541 120.555 119.950 0.106 0.000 2.735 39 F HA 0.190 4.716 4.527 -0.002 0.000 0.304 39 F C 1.080 176.942 175.800 0.103 0.000 1.119 39 F CA -0.547 57.522 58.000 0.115 0.000 1.280 39 F CB 0.054 39.083 39.000 0.049 0.000 0.994 39 F HN 0.279 nan 8.300 nan 0.000 0.520 40 S N 0.399 116.232 115.700 0.222 0.000 2.537 40 S HA 0.050 4.517 4.470 -0.005 0.000 0.286 40 S C 0.745 175.445 174.600 0.167 0.000 1.299 40 S CA -0.281 58.038 58.200 0.197 0.000 1.067 40 S CB 0.630 63.940 63.200 0.182 0.000 0.864 40 S HN 0.410 nan 8.310 nan 0.000 0.494 41 E N -1.670 118.615 120.200 0.143 0.000 3.170 41 E HA -0.225 4.122 4.350 -0.005 0.000 0.284 41 E C 0.329 176.998 176.600 0.115 0.000 0.967 41 E CA 1.224 57.687 56.400 0.105 0.000 0.919 41 E CB -2.375 27.384 29.700 0.099 0.000 1.469 41 E HN 1.008 nan 8.360 nan 0.000 0.444 42 A N 0.951 123.868 122.820 0.161 0.000 2.322 42 A HA 0.341 4.658 4.320 -0.005 0.000 0.269 42 A C 0.155 177.823 177.584 0.141 0.000 1.094 42 A CA -0.152 52.001 52.037 0.192 0.000 0.807 42 A CB 0.669 19.865 19.000 0.327 0.000 1.047 42 A HN 0.015 nan 8.150 nan 0.000 0.487 43 D N 1.815 122.292 120.400 0.128 0.000 2.456 43 D HA 0.359 4.996 4.640 -0.005 0.000 0.219 43 D C -0.182 176.168 176.300 0.084 0.000 1.126 43 D CA 0.092 54.139 54.000 0.078 0.000 0.890 43 D CB 0.198 41.030 40.800 0.053 0.000 1.025 43 D HN 0.364 nan 8.370 nan 0.000 0.511 44 L N 3.187 124.454 121.223 0.074 0.000 2.928 44 L HA 0.306 4.643 4.340 -0.005 0.000 0.246 44 L C 0.912 177.797 176.870 0.025 0.000 1.239 44 L CA -0.452 54.436 54.840 0.079 0.000 1.035 44 L CB 0.026 42.157 42.059 0.120 0.000 1.360 44 L HN 0.051 nan 8.230 nan 0.000 0.529 45 R N 0.446 120.924 120.500 -0.037 0.000 2.502 45 R HA 0.171 4.508 4.340 -0.005 0.000 0.292 45 R C 1.357 177.540 176.300 -0.194 0.000 0.998 45 R CA 1.231 57.272 56.100 -0.097 0.000 1.056 45 R CB 0.234 30.457 30.300 -0.129 0.000 0.939 45 R HN 0.370 nan 8.270 nan 0.000 0.411 46 G N 1.834 110.567 108.800 -0.110 0.000 2.155 46 G HA2 -0.342 3.615 3.960 -0.005 0.000 0.257 46 G HA3 -0.342 3.615 3.960 -0.005 0.000 0.257 46 G C 0.243 175.178 174.900 0.059 0.000 0.983 46 G CA 0.170 45.232 45.100 -0.063 0.000 0.676 46 G HN 0.873 nan 8.290 nan 0.000 0.528 47 A N -0.876 121.968 122.820 0.040 0.000 2.386 47 A HA 0.676 4.992 4.320 -0.005 0.000 0.248 47 A C 0.376 177.970 177.584 0.016 0.000 1.082 47 A CA 0.568 52.618 52.037 0.023 0.000 0.789 47 A CB 1.022 20.019 19.000 -0.004 0.000 1.025 47 A HN 1.222 nan 8.150 nan 0.000 0.490 48 V N 1.482 121.334 119.914 -0.105 0.000 2.487 48 V HA 0.462 4.579 4.120 -0.005 0.000 0.298 48 V C -1.202 174.770 176.094 -0.204 0.000 1.028 48 V CA -0.154 62.122 62.300 -0.040 0.000 0.860 48 V CB 1.014 32.852 31.823 0.025 0.000 0.991 48 V HN 0.666 nan 8.190 nan 0.000 0.427 49 F N 3.319 123.357 119.950 0.146 0.000 2.427 49 F HA 0.482 5.005 4.527 -0.006 0.000 0.348 49 F C 0.348 176.211 175.800 0.105 0.000 1.125 49 F CA -0.323 57.735 58.000 0.098 0.000 0.989 49 F CB 1.370 40.347 39.000 -0.038 0.000 1.165 49 F HN 0.495 nan 8.300 nan 0.000 0.442 50 N N 1.843 120.684 118.700 0.235 0.000 2.448 50 N HA 0.418 5.155 4.740 -0.005 0.000 0.279 50 N C 0.496 176.095 175.510 0.150 0.000 1.025 50 N CA -0.133 53.042 53.050 0.208 0.000 0.898 50 N CB 1.462 40.056 38.487 0.177 0.000 1.303 50 N HN 0.882 nan 8.380 nan 0.000 0.495 51 G N 1.734 110.595 108.800 0.102 0.000 2.283 51 G HA2 -0.246 3.711 3.960 -0.005 0.000 0.280 51 G HA3 -0.246 3.711 3.960 -0.005 0.000 0.280 51 G C -0.397 174.519 174.900 0.027 0.000 1.029 51 G CA 0.550 45.675 45.100 0.041 0.000 0.840 51 G HN 0.523 nan 8.290 nan 0.000 0.505 52 S N -0.809 114.903 115.700 0.020 0.000 2.681 52 S HA 0.871 5.338 4.470 -0.005 0.000 0.299 52 S C 0.270 174.782 174.600 -0.146 0.000 1.113 52 S CA 0.060 58.253 58.200 -0.012 0.000 1.013 52 S CB 2.064 65.316 63.200 0.088 0.000 1.076 52 S HN 1.586 nan 8.310 nan 0.000 0.534 53 A N 1.615 124.339 122.820 -0.159 0.000 2.340 53 A HA 0.654 4.971 4.320 -0.005 0.000 0.297 53 A C -1.010 176.414 177.584 -0.266 0.000 1.195 53 A CA -0.488 51.416 52.037 -0.221 0.000 0.769 53 A CB 0.029 18.952 19.000 -0.128 0.000 1.163 53 A HN 0.577 nan 8.150 nan 0.000 0.472 54 L N 4.275 125.240 121.223 -0.430 0.000 3.048 54 L HA 0.252 4.589 4.340 -0.005 0.000 0.234 54 L C -0.180 176.554 176.870 -0.227 0.000 1.318 54 L CA -0.025 54.585 54.840 -0.385 0.000 1.109 54 L CB -0.111 41.535 42.059 -0.689 0.000 1.480 54 L HN 0.544 nan 8.230 nan 0.000 0.495 55 I N 1.737 122.220 120.570 -0.146 0.000 2.664 55 I HA 0.122 4.289 4.170 -0.005 0.000 0.284 55 I C 1.612 177.710 176.117 -0.032 0.000 1.154 55 I CA 0.427 61.681 61.300 -0.077 0.000 1.402 55 I CB -0.534 37.432 38.000 -0.057 0.000 1.395 55 I HN 0.687 nan 8.210 nan 0.000 0.545 56 G N 4.939 113.735 108.800 -0.006 0.000 2.187 56 G HA2 -0.214 3.743 3.960 -0.005 0.000 0.261 56 G HA3 -0.214 3.743 3.960 -0.005 0.000 0.261 56 G C 0.572 175.492 174.900 0.033 0.000 1.000 56 G CA 0.320 45.431 45.100 0.018 0.000 0.718 56 G HN 1.056 nan 8.290 nan 0.000 0.519 57 A N -0.362 122.478 122.820 0.033 0.000 2.407 57 A HA 0.528 4.845 4.320 -0.005 0.000 0.248 57 A C 0.312 177.966 177.584 0.117 0.000 1.082 57 A CA 0.426 52.511 52.037 0.081 0.000 0.785 57 A CB 0.543 19.587 19.000 0.073 0.000 1.020 57 A HN 0.408 nan 8.150 nan 0.000 0.489 58 D N 1.422 121.910 120.400 0.147 0.000 2.373 58 D HA 0.460 5.097 4.640 -0.005 0.000 0.227 58 D C -0.431 175.997 176.300 0.213 0.000 1.091 58 D CA -0.134 53.956 54.000 0.150 0.000 0.840 58 D CB 0.754 41.617 40.800 0.105 0.000 1.060 58 D HN 0.236 nan 8.370 nan 0.000 0.502 59 L N 3.895 125.232 121.223 0.190 0.000 3.202 59 L HA 0.133 4.470 4.340 -0.005 0.000 0.278 59 L C 0.756 177.708 176.870 0.137 0.000 1.268 59 L CA -0.525 54.419 54.840 0.174 0.000 1.034 59 L CB -0.078 42.048 42.059 0.111 0.000 1.407 59 L HN 0.525 nan 8.230 nan 0.000 0.581 60 H N 1.623 120.734 119.070 0.068 0.000 3.157 60 H HA 0.041 4.595 4.556 -0.003 0.000 0.299 60 H C 1.236 176.586 175.328 0.037 0.000 0.961 60 H CA 1.503 57.576 56.048 0.041 0.000 1.428 60 H CB 0.631 30.417 29.762 0.040 0.000 1.459 60 H HN 0.521 nan 8.280 nan 0.000 0.566 61 G N 3.180 111.767 108.800 -0.354 0.000 2.168 61 G HA2 -0.298 3.658 3.960 -0.005 0.000 0.263 61 G HA3 -0.298 3.658 3.960 -0.005 0.000 0.263 61 G C 0.465 175.325 174.900 -0.067 0.000 0.977 61 G CA 0.445 45.408 45.100 -0.227 0.000 0.659 61 G HN 0.969 nan 8.290 nan 0.000 0.533 62 A N -0.312 122.495 122.820 -0.022 0.000 2.386 62 A HA 0.520 4.836 4.320 -0.005 0.000 0.248 62 A C 0.235 177.806 177.584 -0.022 0.000 1.082 62 A CA 0.489 52.539 52.037 0.021 0.000 0.789 62 A CB 0.500 19.538 19.000 0.062 0.000 1.025 62 A HN 0.336 nan 8.150 nan 0.000 0.490 63 D N 1.796 122.196 120.400 -0.001 0.000 2.427 63 D HA 0.418 5.055 4.640 -0.005 0.000 0.226 63 D C -0.068 176.225 176.300 -0.010 0.000 1.076 63 D CA -0.138 53.848 54.000 -0.023 0.000 0.849 63 D CB 0.590 41.380 40.800 -0.016 0.000 1.052 63 D HN 0.386 nan 8.370 nan 0.000 0.515 64 L N 2.789 123.994 121.223 -0.029 0.000 3.017 64 L HA 0.212 4.549 4.340 -0.005 0.000 0.255 64 L C 0.691 177.558 176.870 -0.005 0.000 1.247 64 L CA -0.386 54.458 54.840 0.007 0.000 1.038 64 L CB 0.075 42.141 42.059 0.012 0.000 1.380 64 L HN 0.157 nan 8.230 nan 0.000 0.548 65 T N 0.859 115.397 114.554 -0.026 0.000 2.933 65 T HA -0.037 4.310 4.350 -0.005 0.000 0.306 65 T C 0.886 175.585 174.700 -0.003 0.000 1.045 65 T CA 0.658 62.744 62.100 -0.023 0.000 1.143 65 T CB 0.048 68.897 68.868 -0.031 0.000 1.003 65 T HN 0.551 nan 8.240 nan 0.000 0.540 66 N N -0.350 118.359 118.700 0.016 0.000 2.753 66 N HA -0.165 4.572 4.740 -0.005 0.000 0.251 66 N C 0.572 176.124 175.510 0.070 0.000 1.097 66 N CA 0.492 53.566 53.050 0.041 0.000 0.786 66 N CB -0.943 37.566 38.487 0.035 0.000 1.137 66 N HN 0.812 nan 8.380 nan 0.000 0.566 67 G N -0.145 108.703 108.800 0.080 0.000 2.634 67 G HA2 0.585 4.542 3.960 -0.005 0.000 0.255 67 G HA3 0.585 4.542 3.960 -0.005 0.000 0.255 67 G C -0.327 174.673 174.900 0.166 0.000 1.205 67 G CA -0.320 44.862 45.100 0.136 0.000 0.884 67 G HN 0.134 nan 8.290 nan 0.000 0.549 68 L N 0.017 121.370 121.223 0.218 0.000 2.464 68 L HA 0.675 5.012 4.340 -0.005 0.000 0.266 68 L C -0.124 176.933 176.870 0.311 0.000 0.965 68 L CA -0.873 54.099 54.840 0.221 0.000 0.833 68 L CB 2.285 44.441 42.059 0.162 0.000 1.296 68 L HN 0.702 nan 8.230 nan 0.000 0.405 69 A N 2.462 125.471 122.820 0.315 0.000 2.422 69 A HA 0.805 5.122 4.320 -0.005 0.000 0.302 69 A C -2.130 175.654 177.584 0.334 0.000 1.041 69 A CA -0.428 51.818 52.037 0.349 0.000 0.708 69 A CB 1.677 20.891 19.000 0.356 0.000 1.257 69 A HN 0.599 nan 8.150 nan 0.000 0.414 70 Y N 2.086 122.472 120.300 0.142 0.000 2.433 70 Y HA 0.477 5.024 4.550 -0.005 0.000 0.337 70 Y C 0.218 176.160 175.900 0.069 0.000 1.026 70 Y CA -0.944 57.215 58.100 0.097 0.000 1.037 70 Y CB 1.294 39.804 38.460 0.084 0.000 1.245 70 Y HN 0.793 nan 8.280 nan 0.000 0.443 71 L N 4.390 125.322 121.223 -0.485 0.000 3.660 71 L HA -0.267 4.070 4.340 -0.005 0.000 0.440 71 L C -0.560 176.220 176.870 -0.150 0.000 1.262 71 L CA 1.100 55.734 54.840 -0.344 0.000 0.837 71 L CB -1.809 40.044 42.059 -0.343 0.000 1.689 71 L HN 0.742 nan 8.230 nan 0.000 0.890 72 T N -1.161 113.319 114.554 -0.124 0.000 2.932 72 T HA 0.557 4.904 4.350 -0.005 0.000 0.289 72 T C -0.116 174.448 174.700 -0.228 0.000 1.039 72 T CA -0.352 61.650 62.100 -0.163 0.000 1.024 72 T CB 2.474 71.256 68.868 -0.143 0.000 1.090 72 T HN 0.207 nan 8.240 nan 0.000 0.496 73 S N 0.495 115.990 115.700 -0.341 0.000 2.561 73 S HA 0.583 5.050 4.470 -0.005 0.000 0.303 73 S C -1.006 173.305 174.600 -0.481 0.000 1.110 73 S CA -0.663 57.352 58.200 -0.308 0.000 1.034 73 S CB 0.212 63.295 63.200 -0.196 0.000 1.010 73 S HN 0.562 nan 8.310 nan 0.000 0.482 74 F N 2.896 122.612 119.950 -0.390 0.000 2.772 74 F HA 0.387 4.911 4.527 -0.006 0.000 0.302 74 F C 0.769 176.474 175.800 -0.159 0.000 1.136 74 F CA -0.580 57.224 58.000 -0.326 0.000 1.322 74 F CB 0.395 39.121 39.000 -0.457 0.000 0.967 74 F HN 0.376 nan 8.300 nan 0.000 0.513 75 K N 0.276 120.671 120.400 -0.009 0.000 2.447 75 K HA 0.293 4.610 4.320 -0.005 0.000 0.281 75 K C 1.305 177.926 176.600 0.035 0.000 1.031 75 K CA 0.838 57.142 56.287 0.027 0.000 1.019 75 K CB 0.145 32.644 32.500 -0.002 0.000 0.918 75 K HN 0.445 nan 8.250 nan 0.000 0.476 76 G N 1.558 110.396 108.800 0.065 0.000 2.189 76 G HA2 -0.351 3.606 3.960 -0.005 0.000 0.267 76 G HA3 -0.351 3.606 3.960 -0.005 0.000 0.267 76 G C 0.316 175.258 174.900 0.071 0.000 0.975 76 G CA 0.211 45.346 45.100 0.058 0.000 0.644 76 G HN 0.856 nan 8.290 nan 0.000 0.537 77 A N -0.178 122.702 122.820 0.101 0.000 2.386 77 A HA 0.509 4.826 4.320 -0.005 0.000 0.248 77 A C 0.287 177.949 177.584 0.131 0.000 1.082 77 A CA 0.591 52.702 52.037 0.124 0.000 0.789 77 A CB 0.457 19.580 19.000 0.204 0.000 1.025 77 A HN 0.405 nan 8.150 nan 0.000 0.490 78 D N 1.621 122.096 120.400 0.125 0.000 2.443 78 D HA 0.394 5.031 4.640 -0.005 0.000 0.221 78 D C -0.095 176.280 176.300 0.126 0.000 1.097 78 D CA -0.040 54.034 54.000 0.124 0.000 0.865 78 D CB 0.487 41.361 40.800 0.122 0.000 1.034 78 D HN 0.356 nan 8.370 nan 0.000 0.511 79 L N 2.994 124.277 121.223 0.099 0.000 2.818 79 L HA 0.125 4.462 4.340 -0.005 0.000 0.243 79 L C 0.829 177.694 176.870 -0.010 0.000 1.185 79 L CA -0.233 54.627 54.840 0.034 0.000 0.988 79 L CB 0.216 42.282 42.059 0.012 0.000 1.292 79 L HN 0.373 nan 8.230 nan 0.000 0.519 80 T N -2.690 111.889 114.554 0.042 0.000 2.908 80 T HA 0.017 4.364 4.350 -0.005 0.000 0.301 80 T C 0.984 175.595 174.700 -0.148 0.000 1.019 80 T CA -0.242 61.865 62.100 0.011 0.000 1.152 80 T CB 0.517 69.462 68.868 0.128 0.000 0.966 80 T HN 0.348 nan 8.240 nan 0.000 0.540 81 N N -0.893 117.717 118.700 -0.151 0.000 2.815 81 N HA -0.183 4.554 4.740 -0.005 0.000 0.247 81 N C 0.285 175.667 175.510 -0.215 0.000 1.030 81 N CA 1.224 54.148 53.050 -0.210 0.000 0.881 81 N CB -1.832 36.458 38.487 -0.328 0.000 1.134 81 N HN 1.208 nan 8.380 nan 0.000 0.582 82 A N -0.016 122.682 122.820 -0.202 0.000 2.386 82 A HA 0.544 4.861 4.320 -0.005 0.000 0.248 82 A C 0.476 177.921 177.584 -0.233 0.000 1.082 82 A CA -0.112 51.810 52.037 -0.193 0.000 0.789 82 A CB 0.855 19.748 19.000 -0.179 0.000 1.025 82 A HN 0.054 nan 8.150 nan 0.000 0.490 83 V N 2.475 122.273 119.914 -0.193 0.000 2.357 83 V HA 0.299 4.415 4.120 -0.005 0.000 0.284 83 V C -0.320 175.650 176.094 -0.207 0.000 1.018 83 V CA 0.036 62.221 62.300 -0.192 0.000 0.841 83 V CB 0.966 32.719 31.823 -0.117 0.000 0.991 83 V HN 0.718 nan 8.190 nan 0.000 0.437 84 L N 3.625 124.676 121.223 -0.288 0.000 3.141 84 L HA 0.270 4.606 4.340 -0.005 0.000 0.267 84 L C 0.980 177.773 176.870 -0.128 0.000 1.281 84 L CA 0.109 54.807 54.840 -0.237 0.000 1.037 84 L CB 0.365 42.186 42.059 -0.397 0.000 1.407 84 L HN 0.582 nan 8.230 nan 0.000 0.566 85 T N 0.998 115.495 114.554 -0.095 0.000 2.849 85 T HA -0.038 4.308 4.350 -0.005 0.000 0.289 85 T C 0.881 175.575 174.700 -0.011 0.000 1.010 85 T CA 0.428 62.503 62.100 -0.043 0.000 1.161 85 T CB -0.056 68.790 68.868 -0.036 0.000 0.989 85 T HN 0.528 nan 8.240 nan 0.000 0.523 86 E N -1.220 118.986 120.200 0.010 0.000 2.883 86 E HA -0.256 4.091 4.350 -0.005 0.000 0.271 86 E C 0.312 176.938 176.600 0.043 0.000 1.049 86 E CA 0.329 56.745 56.400 0.027 0.000 0.817 86 E CB -1.496 28.219 29.700 0.024 0.000 1.407 86 E HN 0.847 nan 8.360 nan 0.000 0.434 87 A N 0.679 123.526 122.820 0.044 0.000 2.401 87 A HA 0.540 4.857 4.320 -0.005 0.000 0.259 87 A C 0.417 178.061 177.584 0.100 0.000 1.103 87 A CA -0.030 52.050 52.037 0.072 0.000 0.789 87 A CB 0.407 19.442 19.000 0.057 0.000 1.035 87 A HN 0.261 nan 8.150 nan 0.000 0.491 92 T N 1.305 115.878 114.554 0.033 0.000 2.841 92 T HA 0.469 4.816 4.350 -0.005 0.000 0.285 92 T C -0.200 174.485 174.700 -0.024 0.000 0.991 92 T CA -0.590 61.503 62.100 -0.012 0.000 0.966 92 T CB 2.358 71.255 68.868 0.049 0.000 0.962 92 T HN -0.072 nan 8.240 nan 0.000 0.438 93 K N 1.839 122.167 120.400 -0.120 0.000 2.130 93 K HA 0.496 4.813 4.320 -0.005 0.000 0.268 93 K C -0.647 175.826 176.600 -0.213 0.000 0.983 93 K CA -0.577 55.687 56.287 -0.038 0.000 0.893 93 K CB 1.044 33.539 32.500 -0.008 0.000 1.066 93 K HN 0.493 nan 8.250 nan 0.000 0.450 94 F N 0.628 120.648 119.950 0.117 0.000 2.764 94 F HA 0.112 4.636 4.527 -0.006 0.000 0.310 94 F C -0.173 175.673 175.800 0.076 0.000 1.124 94 F CA -0.753 57.306 58.000 0.098 0.000 1.252 94 F CB 0.571 39.586 39.000 0.025 0.000 1.010 94 F HN 0.403 nan 8.300 nan 0.000 0.518 95 D N 2.030 122.549 120.400 0.199 0.000 2.531 95 D HA -0.076 4.561 4.640 -0.005 0.000 0.239 95 D C 0.513 176.881 176.300 0.114 0.000 1.144 95 D CA 1.034 55.122 54.000 0.145 0.000 0.869 95 D CB 0.489 41.357 40.800 0.112 0.000 1.160 95 D HN 0.324 nan 8.370 nan 0.000 0.484 96 D N -0.567 119.891 120.400 0.097 0.000 3.079 96 D HA -0.187 4.450 4.640 -0.005 0.000 0.214 96 D C 0.148 176.503 176.300 0.092 0.000 1.145 96 D CA 1.061 55.107 54.000 0.077 0.000 0.958 96 D CB -1.045 39.790 40.800 0.060 0.000 1.117 96 D HN 0.561 nan 8.370 nan 0.000 0.416 97 A N 0.585 123.485 122.820 0.133 0.000 2.388 97 A HA 0.330 4.647 4.320 -0.005 0.000 0.257 97 A C 0.580 178.236 177.584 0.120 0.000 1.095 97 A CA 0.070 52.200 52.037 0.155 0.000 0.791 97 A CB 0.644 19.798 19.000 0.257 0.000 1.029 97 A HN 0.076 nan 8.150 nan 0.000 0.489 98 K N 1.876 122.341 120.400 0.108 0.000 2.285 98 K HA 0.329 4.646 4.320 -0.005 0.000 0.286 98 K C 0.243 176.899 176.600 0.094 0.000 1.072 98 K CA 0.052 56.391 56.287 0.087 0.000 0.913 98 K CB 0.606 33.155 32.500 0.082 0.000 1.067 98 K HN 0.698 nan 8.250 nan 0.000 0.479 99 I N -1.085 119.536 120.570 0.085 0.000 4.009 99 I HA 0.105 4.272 4.170 -0.005 0.000 0.331 99 I C -0.083 176.080 176.117 0.077 0.000 1.462 99 I CA -0.572 60.791 61.300 0.106 0.000 1.117 99 I CB 0.845 38.947 38.000 0.171 0.000 1.091 99 I HN 0.156 nan 8.210 nan 0.000 0.410 100 T N 2.872 117.457 114.554 0.053 0.000 2.822 100 T HA 0.271 4.618 4.350 -0.005 0.000 0.288 100 T C 1.359 176.070 174.700 0.020 0.000 0.991 100 T CA 1.331 63.453 62.100 0.036 0.000 1.176 100 T CB 0.463 69.353 68.868 0.037 0.000 0.951 100 T HN 0.830 nan 8.240 nan 0.000 0.526 101 G N 2.380 111.187 108.800 0.012 0.000 2.199 101 G HA2 -0.126 3.831 3.960 -0.005 0.000 0.254 101 G HA3 -0.126 3.831 3.960 -0.005 0.000 0.254 101 G C 0.349 175.220 174.900 -0.049 0.000 0.982 101 G CA -0.037 45.052 45.100 -0.017 0.000 0.632 101 G HN 1.197 nan 8.290 nan 0.000 0.529 102 A N 0.016 122.811 122.820 -0.042 0.000 2.445 102 A HA 0.500 4.817 4.320 -0.005 0.000 0.242 102 A C 0.180 177.670 177.584 -0.157 0.000 1.075 102 A CA 0.828 52.764 52.037 -0.168 0.000 0.777 102 A CB 0.461 19.332 19.000 -0.215 0.000 1.013 102 A HN 0.479 nan 8.150 nan 0.000 0.493 103 D N 1.237 121.455 120.400 -0.303 0.000 2.453 103 D HA 0.436 5.073 4.640 -0.005 0.000 0.238 103 D C -0.888 175.241 176.300 -0.284 0.000 1.088 103 D CA -0.340 53.554 54.000 -0.176 0.000 0.854 103 D CB 0.173 40.896 40.800 -0.128 0.000 1.076 103 D HN 0.270 nan 8.370 nan 0.000 0.533 104 F N 1.196 121.086 119.950 -0.100 0.000 2.660 104 F HA 0.203 4.727 4.527 -0.005 0.000 0.297 104 F C 1.210 176.964 175.800 -0.078 0.000 1.132 104 F CA -0.452 57.482 58.000 -0.110 0.000 1.372 104 F CB 0.061 38.966 39.000 -0.157 0.000 1.003 104 F HN 0.109 nan 8.300 nan 0.000 0.524 105 S N 2.050 117.788 115.700 0.063 0.000 2.596 105 S HA 0.034 4.501 4.470 -0.005 0.000 0.298 105 S C 1.111 175.730 174.600 0.031 0.000 1.255 105 S CA 0.132 58.353 58.200 0.035 0.000 1.083 105 S CB -0.107 63.097 63.200 0.007 0.000 0.837 105 S HN 0.509 nan 8.310 nan 0.000 0.499 106 L N -0.978 120.265 121.223 0.032 0.000 4.625 106 L HA -0.289 4.048 4.340 -0.005 0.000 0.428 106 L C 0.758 177.653 176.870 0.041 0.000 1.129 106 L CA 0.443 55.300 54.840 0.028 0.000 0.978 106 L CB -2.308 39.764 42.059 0.021 0.000 2.043 106 L HN 0.743 nan 8.230 nan 0.000 0.847 107 A N 0.241 123.098 122.820 0.062 0.000 2.371 107 A HA 0.595 4.912 4.320 -0.005 0.000 0.257 107 A C 0.191 177.815 177.584 0.067 0.000 1.089 107 A CA -0.091 51.996 52.037 0.082 0.000 0.794 107 A CB 0.848 19.936 19.000 0.146 0.000 1.029 107 A HN 0.062 nan 8.150 nan 0.000 0.488 108 V N 4.024 123.983 119.914 0.075 0.000 2.328 108 V HA 0.414 4.531 4.120 -0.005 0.000 0.278 108 V C -0.035 176.110 176.094 0.085 0.000 1.021 108 V CA -0.008 62.331 62.300 0.065 0.000 0.838 108 V CB 0.300 32.164 31.823 0.069 0.000 0.999 108 V HN 0.728 nan 8.190 nan 0.000 0.447 109 L N 2.554 123.805 121.223 0.048 0.000 2.279 109 L HA 0.688 5.025 4.340 -0.005 0.000 0.262 109 L C -0.415 176.493 176.870 0.064 0.000 1.019 109 L CA -1.182 53.698 54.840 0.068 0.000 0.823 109 L CB 1.731 43.762 42.059 -0.047 0.000 1.358 109 L HN 0.388 nan 8.230 nan 0.000 0.432 110 D N 0.291 120.756 120.400 0.109 0.000 2.399 110 D HA -0.004 4.633 4.640 -0.005 0.000 0.241 110 D C 0.878 177.220 176.300 0.070 0.000 1.133 110 D CA -0.013 54.049 54.000 0.104 0.000 0.890 110 D CB 2.044 42.931 40.800 0.146 0.000 1.201 110 D HN 0.308 nan 8.370 nan 0.000 0.432 111 V N 3.058 123.012 119.914 0.068 0.000 2.332 111 V HA -0.310 3.807 4.120 -0.005 0.000 0.248 111 V C 1.825 177.947 176.094 0.046 0.000 1.055 111 V CA 1.692 64.016 62.300 0.040 0.000 1.038 111 V CB -0.606 31.244 31.823 0.046 0.000 0.651 111 V HN 0.646 nan 8.190 nan 0.000 0.450 112 Y N 1.138 121.435 120.300 -0.006 0.000 2.181 112 Y HA -0.162 4.385 4.550 -0.006 0.000 0.288 112 Y C 2.525 178.416 175.900 -0.015 0.000 1.146 112 Y CA 2.265 60.361 58.100 -0.006 0.000 1.164 112 Y CB -0.138 38.328 38.460 0.010 0.000 0.982 112 Y HN 0.356 nan 8.280 nan 0.000 0.515 113 E N -0.258 119.983 120.200 0.068 0.000 2.051 113 E HA -0.167 4.180 4.350 -0.005 0.000 0.192 113 E C 2.482 178.944 176.600 -0.230 0.000 0.991 113 E CA 1.466 57.848 56.400 -0.031 0.000 0.799 113 E CB -0.887 28.886 29.700 0.122 0.000 0.748 113 E HN 0.418 nan 8.360 nan 0.000 0.449 114 V N 2.438 122.227 119.914 -0.209 0.000 2.287 114 V HA -0.265 3.851 4.120 -0.005 0.000 0.248 114 V C 1.823 177.764 176.094 -0.254 0.000 1.053 114 V CA 2.205 64.348 62.300 -0.262 0.000 1.027 114 V CB -0.584 31.131 31.823 -0.181 0.000 0.646 114 V HN 0.114 nan 8.190 nan 0.000 0.447 115 D N -0.313 119.945 120.400 -0.236 0.000 2.097 115 D HA -0.117 4.520 4.640 -0.005 0.000 0.195 115 D C 2.286 178.421 176.300 -0.276 0.000 0.989 115 D CA 0.968 54.827 54.000 -0.235 0.000 0.827 115 D CB -0.272 40.395 40.800 -0.222 0.000 0.966 115 D HN 0.288 nan 8.370 nan 0.000 0.456 116 K N 0.395 120.566 120.400 -0.382 0.000 2.057 116 K HA -0.003 4.314 4.320 -0.005 0.000 0.206 116 K C 2.348 178.812 176.600 -0.226 0.000 1.050 116 K CA 0.366 56.458 56.287 -0.324 0.000 0.935 116 K CB -0.510 31.755 32.500 -0.392 0.000 0.715 116 K HN 0.258 nan 8.250 nan 0.000 0.439 117 L N 0.242 121.308 121.223 -0.262 0.000 2.141 117 L HA -0.177 4.160 4.340 -0.005 0.000 0.209 117 L C 2.556 179.285 176.870 -0.234 0.000 1.094 117 L CA 0.703 55.379 54.840 -0.273 0.000 0.763 117 L CB -0.451 41.332 42.059 -0.461 0.000 0.908 117 L HN 0.151 nan 8.230 nan 0.000 0.437 118 c N -0.123 118.340 118.600 -0.229 0.000 2.432 118 c HA -0.125 4.442 4.570 -0.005 0.000 0.282 118 c C 2.253 176.267 174.090 -0.127 0.000 1.388 118 c CA 0.359 56.584 56.329 -0.174 0.000 1.777 118 c CB -0.837 41.576 42.510 -0.160 0.000 1.882 118 c HN 0.515 nan 8.230 nan 0.000 0.520 119 D N 0.497 120.822 120.400 -0.125 0.000 2.269 119 D HA -0.072 4.565 4.640 -0.005 0.000 0.208 119 D C 2.072 178.330 176.300 -0.071 0.000 0.963 119 D CA 0.932 54.877 54.000 -0.091 0.000 0.864 119 D CB -0.172 40.574 40.800 -0.091 0.000 0.936 119 D HN 0.710 nan 8.370 nan 0.000 0.505 120 R N -0.452 120.003 120.500 -0.076 0.000 2.531 120 R HA 0.450 4.787 4.340 -0.005 0.000 0.316 120 R C 0.446 176.717 176.300 -0.048 0.000 0.955 120 R CA -0.295 55.774 56.100 -0.051 0.000 1.120 120 R CB 0.346 30.623 30.300 -0.038 0.000 1.361 120 R HN -0.139 nan 8.270 nan 0.000 0.534 121 A N 2.357 125.135 122.820 -0.071 0.000 2.546 121 A HA 0.287 4.603 4.320 -0.005 0.000 0.243 121 A C -0.596 176.969 177.584 -0.032 0.000 1.063 121 A CA 0.448 52.450 52.037 -0.059 0.000 0.757 121 A CB -0.014 18.927 19.000 -0.098 0.000 0.991 121 A HN 0.645 nan 8.150 nan 0.000 0.503 122 D N -0.011 120.383 120.400 -0.010 0.000 2.692 122 D HA 0.645 5.282 4.640 -0.005 0.000 0.290 122 D C -0.049 176.255 176.300 0.006 0.000 1.281 122 D CA 0.329 54.326 54.000 -0.005 0.000 0.804 122 D CB 0.249 41.046 40.800 -0.005 0.000 1.331 122 D HN 1.923 nan 8.370 nan 0.000 0.432 123 G N -1.757 107.045 108.800 0.004 0.000 2.756 123 G HA2 0.337 4.294 3.960 -0.005 0.000 0.678 123 G HA3 0.337 4.294 3.960 -0.005 0.000 0.678 123 G C -1.285 173.616 174.900 0.002 0.000 1.349 123 G CA -0.376 44.727 45.100 0.005 0.000 0.847 123 G HN 1.138 nan 8.290 nan 0.000 0.548 124 V N 1.338 121.251 119.914 -0.002 0.000 2.638 124 V HA 0.474 4.591 4.120 -0.005 0.000 0.306 124 V C 0.381 176.465 176.094 -0.016 0.000 1.052 124 V CA -1.092 61.203 62.300 -0.007 0.000 0.885 124 V CB 1.894 33.713 31.823 -0.006 0.000 0.999 124 V HN 0.928 nan 8.190 nan 0.000 0.424 125 N N 5.387 124.071 118.700 -0.026 0.000 2.452 125 N HA 0.141 4.878 4.740 -0.005 0.000 0.266 125 N C -1.850 173.639 175.510 -0.036 0.000 1.175 125 N CA -1.107 51.916 53.050 -0.044 0.000 0.945 125 N CB 2.071 40.522 38.487 -0.059 0.000 1.063 125 N HN 0.318 nan 8.380 nan 0.000 0.472 126 P HA -0.051 nan 4.420 nan 0.000 0.220 126 P C 0.468 177.752 177.300 -0.027 0.000 1.148 126 P CA 1.350 64.435 63.100 -0.026 0.000 0.803 126 P CB 0.370 32.056 31.700 -0.023 0.000 0.782 127 K N -1.645 118.732 120.400 -0.038 0.000 2.352 127 K HA 0.086 4.403 4.320 -0.005 0.000 0.194 127 K C 1.443 178.025 176.600 -0.030 0.000 1.038 127 K CA 1.360 57.627 56.287 -0.033 0.000 1.023 127 K CB 0.045 32.521 32.500 -0.040 0.000 0.840 127 K HN 0.243 nan 8.250 nan 0.000 0.519 128 T N -4.475 110.059 114.554 -0.034 0.000 2.958 128 T HA 0.191 4.538 4.350 -0.005 0.000 0.256 128 T C 1.403 176.090 174.700 -0.022 0.000 0.983 128 T CA 0.437 62.519 62.100 -0.029 0.000 0.924 128 T CB 0.826 69.671 68.868 -0.037 0.000 1.136 128 T HN 0.192 nan 8.240 nan 0.000 0.506 129 G N 1.277 110.064 108.800 -0.021 0.000 2.168 129 G HA2 -0.235 3.722 3.960 -0.005 0.000 0.263 129 G HA3 -0.235 3.722 3.960 -0.005 0.000 0.263 129 G C 0.069 174.961 174.900 -0.013 0.000 0.977 129 G CA 0.203 45.294 45.100 -0.015 0.000 0.659 129 G HN 0.770 nan 8.290 nan 0.000 0.533 130 V N 0.910 120.814 119.914 -0.016 0.000 2.567 130 V HA 0.638 4.755 4.120 -0.005 0.000 0.289 130 V C 1.094 177.184 176.094 -0.007 0.000 1.049 130 V CA 0.171 62.464 62.300 -0.011 0.000 0.969 130 V CB 1.722 33.538 31.823 -0.011 0.000 0.995 130 V HN 0.636 nan 8.190 nan 0.000 0.471 131 S N 3.014 118.713 115.700 -0.002 0.000 2.528 131 S HA 0.081 4.548 4.470 -0.005 0.000 0.277 131 S C 1.331 175.939 174.600 0.013 0.000 1.297 131 S CA 0.025 58.225 58.200 0.001 0.000 1.052 131 S CB 1.065 64.263 63.200 -0.004 0.000 0.917 131 S HN 0.843 nan 8.310 nan 0.000 0.492 132 T N 5.363 119.930 114.554 0.022 0.000 2.684 132 T HA -0.132 4.215 4.350 -0.005 0.000 0.267 132 T C 1.889 176.605 174.700 0.026 0.000 1.036 132 T CA 1.542 63.677 62.100 0.059 0.000 1.148 132 T CB -0.273 68.634 68.868 0.064 0.000 0.863 132 T HN 0.709 nan 8.240 nan 0.000 0.436 133 R N 0.863 121.358 120.500 -0.009 0.000 2.081 133 R HA -0.102 4.235 4.340 -0.005 0.000 0.235 133 R C 2.352 178.629 176.300 -0.037 0.000 1.131 133 R CA 1.578 57.655 56.100 -0.039 0.000 0.960 133 R CB -0.064 30.214 30.300 -0.036 0.000 0.856 133 R HN 0.522 nan 8.270 nan 0.000 0.436 134 E N -0.254 119.935 120.200 -0.019 0.000 2.107 134 E HA -0.134 4.213 4.350 -0.005 0.000 0.191 134 E C 1.911 178.505 176.600 -0.010 0.000 0.982 134 E CA 1.358 57.748 56.400 -0.017 0.000 0.809 134 E CB 0.009 29.703 29.700 -0.010 0.000 0.756 134 E HN 0.414 nan 8.360 nan 0.000 0.459 135 S N 0.804 116.512 115.700 0.012 0.000 2.442 135 S HA -0.079 4.387 4.470 -0.005 0.000 0.236 135 S C 1.895 176.510 174.600 0.024 0.000 1.007 135 S CA 0.676 58.899 58.200 0.039 0.000 0.965 135 S CB -0.198 63.056 63.200 0.090 0.000 0.773 135 S HN 0.177 nan 8.310 nan 0.000 0.504 136 L N 0.058 121.259 121.223 -0.037 0.000 2.529 136 L HA 0.358 4.695 4.340 -0.005 0.000 0.223 136 L C 0.766 177.575 176.870 -0.102 0.000 1.113 136 L CA -0.137 54.624 54.840 -0.131 0.000 0.861 136 L CB -0.221 41.685 42.059 -0.254 0.000 1.012 136 L HN 0.206 nan 8.230 nan 0.000 0.461 137 R N -0.828 119.634 120.500 -0.064 0.000 3.332 137 R HA -0.160 4.177 4.340 -0.005 0.000 0.263 137 R C 0.049 176.310 176.300 -0.065 0.000 1.053 137 R CA 0.075 56.144 56.100 -0.053 0.000 0.705 137 R CB -2.706 27.568 30.300 -0.043 0.000 1.166 137 R HN 0.329 nan 8.270 nan 0.000 0.427 138 c N 0.000 118.556 118.600 -0.074 0.000 2.653 138 c HA 0.000 4.567 4.570 -0.005 0.000 0.325 138 c CA 0.000 56.282 56.329 -0.078 0.000 1.963 138 c CB 0.000 42.458 42.510 -0.087 0.000 2.134 138 c HN 0.000 nan 8.230 nan 0.000 0.568