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 2cx4_1_F DATA FIRST_RESID 4 DATA SEQUENCE LVELGEKAPD FTLPNQDFEP VNLYEVLKRG RPAVLIFFPA AFSPVcTKEL DATA SEQUENCE cTFRDKXAQL EKANAEVLAI SVDSPWCLKK FKDENRLAFN LLSDYNREVI DATA SEQUENCE KLYNVYHEDL KGLKXVAKRA VFIVKPDGTV AYKWVTDNPL NEPDYDEVVR DATA SEQUENCE EANKIAGELV 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 4 L HA 0.000 nan 4.340 nan 0.000 0.249 4 L C 0.000 176.821 176.870 -0.081 0.000 1.165 4 L CA 0.000 54.819 54.840 -0.036 0.000 0.813 4 L CB 0.000 42.045 42.059 -0.024 0.000 0.961 5 V N 0.911 120.775 119.914 -0.084 0.000 2.357 5 V HA 0.570 4.690 4.120 -0.000 0.000 0.281 5 V C -0.272 175.828 176.094 0.009 0.000 1.015 5 V CA -0.444 61.793 62.300 -0.104 0.000 0.827 5 V CB 1.451 33.090 31.823 -0.307 0.000 1.018 5 V HN 0.819 nan 8.190 nan 0.000 0.432 6 E N 3.971 124.167 120.200 -0.007 0.000 2.301 6 E HA 0.439 4.788 4.350 -0.000 0.000 0.275 6 E C -0.339 176.269 176.600 0.014 0.000 1.030 6 E CA -0.409 55.988 56.400 -0.004 0.000 0.852 6 E CB 1.510 31.202 29.700 -0.013 0.000 1.060 6 E HN 0.633 nan 8.360 nan 0.000 0.401 7 L N 4.017 125.237 121.223 -0.005 0.000 2.485 7 L HA 0.301 4.641 4.340 -0.000 0.000 0.275 7 L C 1.116 178.000 176.870 0.023 0.000 1.207 7 L CA 1.387 56.231 54.840 0.007 0.000 0.855 7 L CB 0.065 42.110 42.059 -0.024 0.000 1.114 7 L HN 0.934 nan 8.230 nan 0.000 0.485 8 G N 2.255 111.081 108.800 0.043 0.000 2.241 8 G HA2 -0.243 3.717 3.960 -0.000 0.000 0.244 8 G HA3 -0.243 3.717 3.960 -0.000 0.000 0.244 8 G C 0.474 175.400 174.900 0.044 0.000 0.998 8 G CA 0.381 45.505 45.100 0.041 0.000 0.621 8 G HN 0.678 nan 8.290 nan 0.000 0.519 9 E N 0.242 120.468 120.200 0.043 0.000 4.337 9 E HA 0.532 4.882 4.350 -0.000 0.000 0.516 9 E C 0.223 176.863 176.600 0.066 0.000 0.822 9 E CA -0.206 56.219 56.400 0.042 0.000 3.237 9 E CB 0.348 30.062 29.700 0.023 0.000 2.124 9 E HN 0.334 nan 8.360 nan 0.000 0.580 10 K N -0.153 120.288 120.400 0.067 0.000 2.316 10 K HA 0.513 4.833 4.320 -0.000 0.000 0.251 10 K C -1.252 175.418 176.600 0.118 0.000 0.934 10 K CA -0.686 55.672 56.287 0.119 0.000 0.802 10 K CB 2.112 34.686 32.500 0.122 0.000 1.171 10 K HN 0.394 nan 8.250 nan 0.000 0.426 11 A N 3.706 126.644 122.820 0.196 0.000 2.395 11 A HA 0.285 4.605 4.320 -0.000 0.000 0.286 11 A C -2.282 175.497 177.584 0.326 0.000 1.193 11 A CA -1.356 50.799 52.037 0.196 0.000 0.852 11 A CB -0.540 18.607 19.000 0.246 0.000 1.118 11 A HN 0.368 nan 8.150 nan 0.000 0.524 12 P HA -0.022 nan 4.420 nan 0.000 0.258 12 P C -0.142 177.469 177.300 0.518 0.000 1.172 12 P CA 0.366 63.615 63.100 0.248 0.000 0.762 12 P CB 0.399 32.159 31.700 0.100 0.000 0.764 13 D N 3.213 123.852 120.400 0.398 0.000 2.400 13 D HA 0.308 4.947 4.640 -0.000 0.000 0.238 13 D C -0.517 175.998 176.300 0.359 0.000 1.157 13 D CA 0.649 54.861 54.000 0.354 0.000 0.889 13 D CB 0.091 40.933 40.800 0.070 0.000 1.199 13 D HN 0.249 nan 8.370 nan 0.000 0.436 14 F N -1.635 118.431 119.950 0.194 0.000 2.769 14 F HA 0.473 5.000 4.527 -0.000 0.000 0.313 14 F C -1.671 174.175 175.800 0.076 0.000 1.146 14 F CA -0.933 57.136 58.000 0.114 0.000 0.934 14 F CB 0.912 39.977 39.000 0.108 0.000 1.283 14 F HN 0.117 nan 8.300 nan 0.000 0.443 15 T N 3.367 118.094 114.554 0.289 0.000 2.879 15 T HA 0.763 5.113 4.350 -0.000 0.000 0.290 15 T C -0.991 173.845 174.700 0.226 0.000 0.993 15 T CA -0.512 61.684 62.100 0.159 0.000 0.975 15 T CB 1.474 70.386 68.868 0.074 0.000 0.981 15 T HN 0.704 nan 8.240 nan 0.000 0.439 16 L N 3.545 124.882 121.223 0.191 0.000 2.350 16 L HA 0.577 4.916 4.340 -0.000 0.000 0.260 16 L C -2.573 174.309 176.870 0.019 0.000 1.015 16 L CA -2.892 52.010 54.840 0.103 0.000 0.821 16 L CB 2.731 44.848 42.059 0.097 0.000 1.370 16 L HN 0.337 nan 8.230 nan 0.000 0.416 17 P HA 0.107 nan 4.420 nan 0.000 0.282 17 P C -1.146 176.044 177.300 -0.183 0.000 1.274 17 P CA -0.416 62.606 63.100 -0.130 0.000 0.770 17 P CB 0.365 31.926 31.700 -0.232 0.000 0.867 18 N N 3.541 122.155 118.700 -0.142 0.000 2.322 18 N HA -0.035 4.705 4.740 -0.000 0.000 0.270 18 N C 0.862 176.231 175.510 -0.236 0.000 1.286 18 N CA 0.014 52.986 53.050 -0.131 0.000 0.948 18 N CB 0.168 38.616 38.487 -0.065 0.000 1.164 18 N HN 0.177 nan 8.380 nan 0.000 0.551 19 Q N -1.191 118.505 119.800 -0.172 0.000 2.449 19 Q HA -0.029 4.311 4.340 -0.000 0.000 0.214 19 Q C -0.363 175.499 176.000 -0.230 0.000 0.986 19 Q CA 1.597 57.282 55.803 -0.197 0.000 0.893 19 Q CB -0.215 28.468 28.738 -0.092 0.000 0.940 19 Q HN 0.571 nan 8.270 nan 0.000 0.477 20 D N -1.246 119.049 120.400 -0.174 0.000 2.571 20 D HA 0.185 4.824 4.640 -0.000 0.000 0.239 20 D C -0.551 175.781 176.300 0.053 0.000 1.267 20 D CA -0.351 53.617 54.000 -0.054 0.000 0.823 20 D CB 0.136 40.936 40.800 -0.000 0.000 1.056 20 D HN 0.131 nan 8.370 nan 0.000 0.494 21 F N 0.871 120.718 119.950 -0.171 0.000 2.914 21 F HA -0.259 4.267 4.527 -0.000 0.000 0.304 21 F C 0.278 176.020 175.800 -0.097 0.000 0.712 21 F CA 0.565 58.466 58.000 -0.165 0.000 1.211 21 F CB -1.697 37.184 39.000 -0.200 0.000 1.515 21 F HN -0.023 nan 8.300 nan 0.000 0.350 22 E N 1.619 121.840 120.200 0.035 0.000 2.194 22 E HA 0.261 4.611 4.350 -0.000 0.000 0.284 22 E C -2.227 174.376 176.600 0.006 0.000 1.035 22 E CA -1.925 54.491 56.400 0.026 0.000 0.836 22 E CB 0.493 30.200 29.700 0.012 0.000 1.070 22 E HN -0.073 nan 8.360 nan 0.000 0.401 23 P HA -0.037 nan 4.420 nan 0.000 0.265 23 P C -0.957 176.347 177.300 0.006 0.000 1.193 23 P CA 0.108 63.217 63.100 0.015 0.000 0.765 23 P CB 0.577 32.291 31.700 0.023 0.000 0.823 24 V N 3.841 123.759 119.914 0.006 0.000 2.531 24 V HA 0.383 4.503 4.120 -0.000 0.000 0.301 24 V C -0.013 176.061 176.094 -0.033 0.000 1.034 24 V CA -0.651 61.644 62.300 -0.008 0.000 0.865 24 V CB 1.852 33.674 31.823 -0.002 0.000 0.995 24 V HN 0.544 nan 8.190 nan 0.000 0.424 25 N N 3.399 122.059 118.700 -0.065 0.000 2.400 25 N HA 0.232 4.972 4.740 -0.000 0.000 0.288 25 N C 0.767 176.146 175.510 -0.218 0.000 1.024 25 N CA -0.618 52.358 53.050 -0.123 0.000 0.894 25 N CB 2.204 40.664 38.487 -0.046 0.000 1.173 25 N HN 0.619 nan 8.380 nan 0.000 0.487 26 L N 5.594 126.523 121.223 -0.489 0.000 1.976 26 L HA -0.228 4.112 4.340 -0.000 0.000 0.223 26 L C 1.181 177.889 176.870 -0.270 0.000 1.081 26 L CA 2.118 56.627 54.840 -0.552 0.000 0.784 26 L CB -1.092 40.468 42.059 -0.832 0.000 0.896 26 L HN 0.672 nan 8.230 nan 0.000 0.438 27 Y N -0.360 119.834 120.300 -0.177 0.000 2.516 27 Y HA -0.056 4.494 4.550 -0.000 0.000 0.291 27 Y C 2.569 178.430 175.900 -0.064 0.000 1.131 27 Y CA 1.040 59.090 58.100 -0.084 0.000 1.281 27 Y CB -0.366 38.062 38.460 -0.054 0.000 1.013 27 Y HN 0.429 nan 8.280 nan 0.000 0.554 28 E N -0.129 120.103 120.200 0.054 0.000 2.110 28 E HA -0.161 4.188 4.350 -0.000 0.000 0.193 28 E C 2.020 178.619 176.600 -0.003 0.000 0.988 28 E CA 1.440 57.853 56.400 0.021 0.000 0.804 28 E CB 0.015 29.713 29.700 -0.003 0.000 0.745 28 E HN 0.252 nan 8.360 nan 0.000 0.458 29 V N 1.008 120.899 119.914 -0.039 0.000 2.283 29 V HA -0.234 3.886 4.120 -0.000 0.000 0.243 29 V C 2.397 178.464 176.094 -0.045 0.000 1.039 29 V CA 1.244 63.518 62.300 -0.044 0.000 1.016 29 V CB -0.485 31.298 31.823 -0.065 0.000 0.650 29 V HN 0.315 nan 8.190 nan 0.000 0.449 30 L N 0.177 121.348 121.223 -0.087 0.000 2.021 30 L HA -0.291 4.049 4.340 -0.000 0.000 0.215 30 L C 2.656 179.517 176.870 -0.016 0.000 1.074 30 L CA 2.173 56.959 54.840 -0.089 0.000 0.760 30 L CB -0.724 41.205 42.059 -0.215 0.000 0.889 30 L HN 0.329 nan 8.230 nan 0.000 0.433 31 K N 0.942 121.356 120.400 0.023 0.000 2.127 31 K HA -0.223 4.096 4.320 -0.000 0.000 0.208 31 K C 1.963 178.575 176.600 0.020 0.000 1.047 31 K CA 1.532 57.842 56.287 0.039 0.000 0.927 31 K CB -0.259 32.271 32.500 0.050 0.000 0.716 31 K HN 0.124 nan 8.250 nan 0.000 0.450 32 R N -0.906 119.600 120.500 0.010 0.000 2.350 32 R HA -0.113 4.227 4.340 -0.000 0.000 0.246 32 R C 0.779 177.083 176.300 0.007 0.000 1.182 32 R CA 0.914 57.018 56.100 0.006 0.000 1.030 32 R CB -0.533 29.768 30.300 0.001 0.000 0.861 32 R HN 0.504 nan 8.270 nan 0.000 0.483 33 G N 1.172 109.977 108.800 0.008 0.000 2.325 33 G HA2 -0.281 3.679 3.960 -0.000 0.000 0.248 33 G HA3 -0.281 3.679 3.960 -0.000 0.000 0.248 33 G C -0.575 174.328 174.900 0.005 0.000 1.108 33 G CA 0.039 45.144 45.100 0.009 0.000 0.881 33 G HN 0.490 nan 8.290 nan 0.000 0.494 34 R N -1.444 119.056 120.500 0.001 0.000 2.725 34 R HA 0.543 4.883 4.340 -0.000 0.000 0.254 34 R C -3.236 173.061 176.300 -0.006 0.000 1.076 34 R CA -1.616 54.483 56.100 -0.001 0.000 0.940 34 R CB 0.986 31.285 30.300 -0.002 0.000 1.260 34 R HN 0.085 nan 8.270 nan 0.000 0.466 35 P HA 0.102 nan 4.420 nan 0.000 0.269 35 P C -0.839 176.461 177.300 -0.001 0.000 1.217 35 P CA -0.129 62.973 63.100 0.005 0.000 0.783 35 P CB 0.829 32.539 31.700 0.017 0.000 0.898 36 A N 1.864 124.689 122.820 0.008 0.000 2.343 36 A HA 0.530 4.850 4.320 -0.000 0.000 0.308 36 A C -0.716 176.903 177.584 0.058 0.000 1.092 36 A CA -0.685 51.357 52.037 0.008 0.000 0.751 36 A CB 1.179 20.163 19.000 -0.026 0.000 1.203 36 A HN 0.283 nan 8.150 nan 0.000 0.452 37 V N 3.570 123.509 119.914 0.041 0.000 2.394 37 V HA 0.379 4.499 4.120 -0.000 0.000 0.282 37 V C -0.242 175.916 176.094 0.107 0.000 1.031 37 V CA -0.222 62.134 62.300 0.094 0.000 0.881 37 V CB 1.090 32.934 31.823 0.036 0.000 0.982 37 V HN 0.718 nan 8.190 nan 0.000 0.451 38 L N 6.448 127.815 121.223 0.240 0.000 2.280 38 L HA 0.611 4.951 4.340 -0.000 0.000 0.287 38 L C -0.559 176.544 176.870 0.388 0.000 1.023 38 L CA -0.305 54.689 54.840 0.258 0.000 0.819 38 L CB 1.285 43.545 42.059 0.335 0.000 1.212 38 L HN 0.476 nan 8.230 nan 0.000 0.420 39 I N 2.858 123.572 120.570 0.240 0.000 2.362 39 I HA 0.356 4.526 4.170 -0.000 0.000 0.289 39 I C -0.860 175.470 176.117 0.356 0.000 0.994 39 I CA -0.341 61.177 61.300 0.365 0.000 1.158 39 I CB 1.254 39.400 38.000 0.242 0.000 1.315 39 I HN 0.330 nan 8.210 nan 0.000 0.451 40 F N 7.073 127.209 119.950 0.309 0.000 2.388 40 F HA 0.492 5.019 4.527 -0.000 0.000 0.358 40 F C -0.073 175.947 175.800 0.366 0.000 1.122 40 F CA -0.955 57.193 58.000 0.247 0.000 1.056 40 F CB 0.992 40.074 39.000 0.137 0.000 1.155 40 F HN 0.248 nan 8.300 nan 0.000 0.461 41 F N 3.598 123.657 119.950 0.182 0.000 2.532 41 F HA 0.603 5.130 4.527 -0.000 0.000 0.321 41 F C -2.114 173.748 175.800 0.104 0.000 1.089 41 F CA -2.645 55.447 58.000 0.154 0.000 0.926 41 F CB 1.355 40.411 39.000 0.094 0.000 1.168 41 F HN 0.141 nan 8.300 nan 0.000 0.459 42 P HA -0.062 nan 4.420 nan 0.000 0.215 42 P C 0.075 177.344 177.300 -0.052 0.000 1.157 42 P CA 1.859 65.001 63.100 0.070 0.000 0.868 42 P CB 0.272 32.050 31.700 0.130 0.000 0.788 43 A N -1.610 121.229 122.820 0.033 0.000 2.605 43 A HA 0.652 4.972 4.320 -0.000 0.000 0.294 43 A C -1.214 176.429 177.584 0.098 0.000 1.062 43 A CA -0.320 51.717 52.037 0.001 0.000 0.682 43 A CB 0.966 20.003 19.000 0.061 0.000 1.278 43 A HN 0.219 nan 8.150 nan 0.000 0.410 44 A N 0.051 122.849 122.820 -0.037 0.000 2.316 44 A HA 0.715 5.035 4.320 -0.000 0.000 0.284 44 A C 0.062 177.684 177.584 0.064 0.000 1.115 44 A CA 0.132 51.967 52.037 -0.337 0.000 0.812 44 A CB -0.778 17.813 19.000 -0.682 0.000 1.064 44 A HN 1.852 nan 8.150 nan 0.000 0.489 45 F N 0.312 120.484 119.950 0.370 0.000 3.074 45 F HA -0.239 4.288 4.527 -0.000 0.000 0.289 45 F C 0.946 176.883 175.800 0.229 0.000 0.863 45 F CA 0.760 58.929 58.000 0.281 0.000 1.121 45 F CB -2.283 36.815 39.000 0.163 0.000 1.169 45 F HN 0.640 nan 8.300 nan 0.000 0.570 46 S N -0.024 115.917 115.700 0.402 0.000 2.549 46 S HA 0.832 5.302 4.470 -0.000 0.000 0.297 46 S C -2.151 172.728 174.600 0.465 0.000 1.115 46 S CA -1.586 56.857 58.200 0.405 0.000 1.059 46 S CB 2.676 66.040 63.200 0.272 0.000 1.046 46 S HN 0.028 nan 8.310 nan 0.000 0.506 47 P HA 0.417 nan 4.420 nan 0.000 0.274 47 P C -0.825 176.527 177.300 0.088 0.000 1.237 47 P CA -0.462 62.706 63.100 0.114 0.000 0.793 47 P CB 0.809 32.327 31.700 -0.303 0.000 0.977 48 V N 0.316 120.254 119.914 0.040 0.000 3.126 48 V HA 0.600 4.720 4.120 -0.000 0.000 0.314 48 V C -0.132 175.970 176.094 0.013 0.000 1.138 48 V CA -0.477 61.859 62.300 0.061 0.000 1.034 48 V CB 2.054 33.937 31.823 0.100 0.000 1.075 48 V HN 0.703 nan 8.190 nan 0.000 0.442 49 c N 0.340 118.957 118.600 0.029 0.000 2.686 49 c HA 0.648 5.218 4.570 -0.000 0.000 0.318 49 c C 0.287 174.392 174.090 0.024 0.000 1.160 49 c CA -0.414 55.922 56.329 0.012 0.000 1.396 49 c CB 1.947 44.460 42.510 0.005 0.000 1.924 49 c HN 0.933 nan 8.230 nan 0.000 0.471 50 T N 2.625 117.188 114.554 0.016 0.000 3.427 50 T HA 0.269 4.618 4.350 -0.000 0.000 0.306 50 T C 0.580 175.288 174.700 0.013 0.000 1.733 50 T CA -0.364 61.745 62.100 0.016 0.000 1.599 50 T CB -0.119 68.758 68.868 0.014 0.000 0.964 50 T HN 0.889 nan 8.240 nan 0.000 0.701 51 K N 0.935 121.345 120.400 0.016 0.000 5.503 51 K HA -0.334 3.986 4.320 -0.000 0.000 0.447 51 K C 1.493 178.098 176.600 0.007 0.000 0.396 51 K CA 2.331 58.626 56.287 0.013 0.000 1.904 51 K CB -0.723 31.785 32.500 0.013 0.000 0.786 51 K HN 0.665 nan 8.250 nan 0.000 0.639 52 E N 0.306 120.509 120.200 0.004 0.000 2.500 52 E HA 0.138 4.488 4.350 -0.000 0.000 0.217 52 E C 0.166 176.764 176.600 -0.004 0.000 0.848 52 E CA -0.321 56.080 56.400 0.001 0.000 1.217 52 E CB 0.523 30.225 29.700 0.002 0.000 1.217 52 E HN 0.181 nan 8.360 nan 0.000 0.573 53 L N 1.285 122.506 121.223 -0.003 0.000 2.334 53 L HA 0.566 4.906 4.340 -0.000 0.000 0.272 53 L C -1.567 175.292 176.870 -0.018 0.000 1.020 53 L CA -0.595 54.239 54.840 -0.009 0.000 0.812 53 L CB 2.088 44.145 42.059 -0.002 0.000 1.264 53 L HN 0.222 nan 8.230 nan 0.000 0.439 54 c N 2.365 120.941 118.600 -0.039 0.000 2.522 54 c HA 0.699 5.268 4.570 -0.000 0.000 0.344 54 c C -0.120 173.901 174.090 -0.115 0.000 1.104 54 c CA -0.573 55.714 56.329 -0.072 0.000 1.317 54 c CB 0.843 43.296 42.510 -0.094 0.000 1.896 54 c HN 0.941 nan 8.230 nan 0.000 0.443 55 T N 1.107 115.608 114.554 -0.088 0.000 2.940 55 T HA 0.491 4.841 4.350 -0.000 0.000 0.288 55 T C 0.553 175.203 174.700 -0.083 0.000 1.045 55 T CA -0.340 61.715 62.100 -0.075 0.000 1.018 55 T CB 1.270 70.153 68.868 0.025 0.000 1.151 55 T HN 0.449 nan 8.240 nan 0.000 0.529 56 F N -0.311 119.689 119.950 0.083 0.000 2.530 56 F HA 0.271 4.798 4.527 -0.000 0.000 0.292 56 F C 1.675 177.544 175.800 0.114 0.000 1.109 56 F CA -0.245 57.822 58.000 0.110 0.000 1.450 56 F CB 0.426 39.495 39.000 0.115 0.000 1.114 56 F HN 0.178 nan 8.300 nan 0.000 0.560 57 R N 1.387 122.040 120.500 0.256 0.000 2.679 57 R HA -0.035 4.305 4.340 -0.000 0.000 0.268 57 R C -0.666 175.718 176.300 0.140 0.000 1.044 57 R CA 0.218 56.413 56.100 0.159 0.000 1.105 57 R CB 0.200 30.562 30.300 0.103 0.000 0.989 57 R HN -0.064 nan 8.270 nan 0.000 0.447 58 D N 2.866 123.328 120.400 0.103 0.000 2.344 58 D HA 0.198 4.838 4.640 -0.000 0.000 0.239 58 D C -0.711 175.620 176.300 0.052 0.000 1.064 58 D CA -0.407 53.662 54.000 0.115 0.000 0.829 58 D CB 1.098 41.984 40.800 0.143 0.000 1.129 58 D HN 0.371 nan 8.370 nan 0.000 0.506 62 Q N -0.171 119.572 119.800 -0.094 0.000 2.319 62 Q HA 0.371 4.711 4.340 -0.000 0.000 0.209 62 Q C 1.059 177.007 176.000 -0.086 0.000 0.884 62 Q CA 0.321 56.081 55.803 -0.071 0.000 0.938 62 Q CB -0.287 28.419 28.738 -0.053 0.000 1.098 62 Q HN 0.500 nan 8.270 nan 0.000 0.517 63 L N 1.201 122.337 121.223 -0.145 0.000 2.551 63 L HA -0.019 4.321 4.340 -0.000 0.000 0.228 63 L C 1.455 178.258 176.870 -0.112 0.000 1.153 63 L CA 0.863 55.599 54.840 -0.174 0.000 0.851 63 L CB 0.038 41.894 42.059 -0.338 0.000 0.959 63 L HN 0.222 nan 8.230 nan 0.000 0.451 64 E N 0.061 120.243 120.200 -0.030 0.000 2.485 64 E HA -0.065 4.285 4.350 -0.000 0.000 0.194 64 E C 0.821 177.417 176.600 -0.008 0.000 1.098 64 E CA 0.159 56.568 56.400 0.014 0.000 0.878 64 E CB 0.186 29.926 29.700 0.067 0.000 0.939 64 E HN 0.387 nan 8.360 nan 0.000 0.503 65 K N 0.165 120.548 120.400 -0.028 0.000 2.440 65 K HA 0.269 4.589 4.320 -0.000 0.000 0.206 65 K C -0.048 176.535 176.600 -0.029 0.000 1.025 65 K CA -0.304 55.969 56.287 -0.024 0.000 1.135 65 K CB 1.288 33.775 32.500 -0.023 0.000 0.856 65 K HN -0.051 nan 8.250 nan 0.000 0.502 66 A N 1.181 123.979 122.820 -0.037 0.000 2.281 66 A HA 0.397 4.716 4.320 -0.000 0.000 0.329 66 A C -0.202 177.366 177.584 -0.028 0.000 1.122 66 A CA -0.787 51.227 52.037 -0.038 0.000 0.850 66 A CB 0.467 19.435 19.000 -0.053 0.000 1.207 66 A HN 0.177 nan 8.150 nan 0.000 0.495 67 N N 0.651 119.336 118.700 -0.024 0.000 3.209 67 N HA 0.464 5.204 4.740 -0.000 0.000 0.309 67 N C -0.068 175.434 175.510 -0.014 0.000 1.384 67 N CA 0.677 53.718 53.050 -0.016 0.000 1.173 67 N CB 0.634 39.113 38.487 -0.013 0.000 1.460 67 N HN 0.763 nan 8.380 nan 0.000 0.534 68 A N 0.175 122.985 122.820 -0.017 0.000 5.168 68 A HA 0.613 4.933 4.320 -0.000 0.000 0.202 68 A C -1.409 176.164 177.584 -0.019 0.000 0.857 68 A CA -0.394 51.634 52.037 -0.015 0.000 0.757 68 A CB 1.153 20.144 19.000 -0.014 0.000 1.957 68 A HN 0.152 nan 8.150 nan 0.000 0.959 69 E N -0.404 119.781 120.200 -0.024 0.000 2.224 69 E HA 0.575 4.925 4.350 -0.000 0.000 0.265 69 E C -1.549 175.014 176.600 -0.062 0.000 0.878 69 E CA -0.301 56.084 56.400 -0.025 0.000 0.759 69 E CB 2.058 31.751 29.700 -0.012 0.000 1.164 69 E HN 0.479 nan 8.360 nan 0.000 0.414 70 V N 4.647 124.488 119.914 -0.122 0.000 2.532 70 V HA 0.492 4.612 4.120 -0.000 0.000 0.295 70 V C -0.307 175.685 176.094 -0.170 0.000 1.041 70 V CA -0.698 61.419 62.300 -0.305 0.000 0.926 70 V CB 1.137 32.453 31.823 -0.846 0.000 0.992 70 V HN 0.579 nan 8.190 nan 0.000 0.457 71 L N 3.863 125.018 121.223 -0.113 0.000 2.491 71 L HA 0.675 5.015 4.340 -0.000 0.000 0.267 71 L C -0.219 176.681 176.870 0.052 0.000 0.971 71 L CA -0.493 54.377 54.840 0.051 0.000 0.857 71 L CB 1.868 43.957 42.059 0.050 0.000 1.226 71 L HN 0.755 nan 8.230 nan 0.000 0.408 72 A N 4.999 127.943 122.820 0.207 0.000 2.249 72 A HA 0.784 5.103 4.320 -0.000 0.000 0.314 72 A C -0.672 177.028 177.584 0.193 0.000 1.290 72 A CA -0.319 51.876 52.037 0.263 0.000 0.893 72 A CB 0.348 19.615 19.000 0.444 0.000 1.165 72 A HN 0.540 nan 8.150 nan 0.000 0.530 73 I N 1.818 122.330 120.570 -0.097 0.000 2.412 73 I HA 0.629 4.799 4.170 -0.000 0.000 0.296 73 I C 0.526 176.321 176.117 -0.537 0.000 0.987 73 I CA 0.104 61.173 61.300 -0.384 0.000 1.180 73 I CB 2.044 39.537 38.000 -0.846 0.000 1.340 73 I HN 0.553 nan 8.210 nan 0.000 0.455 74 S N 3.043 118.392 115.700 -0.586 0.000 2.570 74 S HA 0.438 4.908 4.470 -0.000 0.000 0.270 74 S C 0.542 174.908 174.600 -0.391 0.000 1.149 74 S CA -0.491 57.255 58.200 -0.756 0.000 0.837 74 S CB 1.602 63.940 63.200 -1.438 0.000 1.124 74 S HN 0.575 nan 8.310 nan 0.000 0.465 75 V N -0.106 119.632 119.914 -0.293 0.000 3.217 75 V HA 0.230 4.350 4.120 -0.000 0.000 0.264 75 V C 0.371 176.407 176.094 -0.096 0.000 1.135 75 V CA 0.587 62.782 62.300 -0.176 0.000 1.142 75 V CB -0.995 30.731 31.823 -0.162 0.000 0.754 75 V HN 0.721 nan 8.190 nan 0.000 0.484 76 D N 2.747 123.077 120.400 -0.116 0.000 2.399 76 D HA 0.198 4.838 4.640 -0.000 0.000 0.241 76 D C 0.847 177.219 176.300 0.120 0.000 1.133 76 D CA 0.943 54.955 54.000 0.020 0.000 0.890 76 D CB 1.480 42.266 40.800 -0.022 0.000 1.201 76 D HN 0.642 nan 8.370 nan 0.000 0.432 77 S N 1.875 117.738 115.700 0.272 0.000 2.569 77 S HA 0.043 4.513 4.470 -0.000 0.000 0.274 77 S C -1.771 172.833 174.600 0.006 0.000 1.353 77 S CA -0.907 57.418 58.200 0.210 0.000 1.023 77 S CB 0.977 64.424 63.200 0.412 0.000 0.876 77 S HN 0.162 nan 8.310 nan 0.000 0.540 78 P HA -0.095 nan 4.420 nan 0.000 0.216 78 P C 1.282 178.419 177.300 -0.271 0.000 1.150 78 P CA 1.292 64.058 63.100 -0.558 0.000 0.843 78 P CB -0.053 30.769 31.700 -1.464 0.000 0.787 79 W N -1.055 120.238 121.300 -0.011 0.000 2.354 79 W HA -0.158 4.502 4.660 -0.000 0.000 0.315 79 W C 2.616 179.214 176.519 0.131 0.000 1.206 79 W CA 0.787 58.187 57.345 0.092 0.000 1.290 79 W CB -1.780 27.754 29.460 0.123 0.000 1.152 79 W HN 0.043 nan 8.180 nan 0.000 0.489 80 C N 0.775 120.322 119.300 0.412 0.000 2.413 80 C HA -0.168 4.292 4.460 -0.000 0.000 0.277 80 C C 2.697 177.915 174.990 0.379 0.000 1.265 80 C CA 0.977 60.241 59.018 0.409 0.000 1.752 80 C CB -1.289 26.657 27.740 0.342 0.000 1.998 80 C HN 0.220 nan 8.230 nan 0.000 0.489 81 L N 0.511 121.855 121.223 0.202 0.000 2.179 81 L HA -0.006 4.334 4.340 -0.000 0.000 0.208 81 L C 2.639 179.617 176.870 0.181 0.000 1.096 81 L CA 1.326 56.255 54.840 0.148 0.000 0.779 81 L CB -0.687 41.387 42.059 0.025 0.000 0.922 81 L HN 0.240 nan 8.230 nan 0.000 0.443 82 K N 1.109 121.594 120.400 0.141 0.000 2.025 82 K HA -0.207 4.112 4.320 -0.000 0.000 0.207 82 K C 2.073 178.779 176.600 0.178 0.000 1.049 82 K CA 1.540 57.896 56.287 0.115 0.000 0.933 82 K CB -0.043 32.521 32.500 0.107 0.000 0.714 82 K HN -0.129 nan 8.250 nan 0.000 0.438 83 K N -0.173 120.397 120.400 0.283 0.000 2.002 83 K HA -0.085 4.235 4.320 -0.000 0.000 0.209 83 K C 1.931 178.755 176.600 0.374 0.000 1.048 83 K CA 1.645 58.126 56.287 0.323 0.000 0.930 83 K CB -0.842 31.897 32.500 0.398 0.000 0.714 83 K HN 0.170 nan 8.250 nan 0.000 0.438 84 F N 1.773 121.902 119.950 0.299 0.000 2.045 84 F HA -0.349 4.178 4.527 -0.000 0.000 0.297 84 F C 2.150 177.892 175.800 -0.096 0.000 1.114 84 F CA 2.511 60.433 58.000 -0.130 0.000 1.207 84 F CB -0.533 38.197 39.000 -0.450 0.000 0.964 84 F HN 0.086 nan 8.300 nan 0.000 0.486 85 K N 0.202 120.619 120.400 0.028 0.000 1.969 85 K HA -0.271 4.049 4.320 -0.000 0.000 0.223 85 K C 1.824 178.319 176.600 -0.175 0.000 1.048 85 K CA 2.355 58.561 56.287 -0.135 0.000 0.983 85 K CB -0.711 31.747 32.500 -0.071 0.000 0.738 85 K HN 0.231 nan 8.250 nan 0.000 0.446 86 D N 0.715 121.072 120.400 -0.073 0.000 2.200 86 D HA -0.208 4.432 4.640 -0.000 0.000 0.192 86 D C 1.914 178.169 176.300 -0.076 0.000 1.008 86 D CA 1.417 55.383 54.000 -0.057 0.000 0.872 86 D CB -0.271 40.529 40.800 0.001 0.000 0.923 86 D HN 0.345 nan 8.370 nan 0.000 0.447 87 E N 0.171 120.330 120.200 -0.068 0.000 2.118 87 E HA -0.091 4.259 4.350 -0.000 0.000 0.195 87 E C 1.303 177.809 176.600 -0.157 0.000 0.992 87 E CA 0.684 57.043 56.400 -0.069 0.000 0.804 87 E CB -0.240 29.471 29.700 0.018 0.000 0.741 87 E HN 0.472 nan 8.360 nan 0.000 0.458 88 N N 0.593 119.119 118.700 -0.290 0.000 2.270 88 N HA 0.039 4.779 4.740 -0.000 0.000 0.198 88 N C -0.394 174.982 175.510 -0.223 0.000 1.117 88 N CA -0.058 52.809 53.050 -0.305 0.000 0.845 88 N CB 0.438 38.617 38.487 -0.513 0.000 0.980 88 N HN 0.087 nan 8.380 nan 0.000 0.486 89 R N 0.834 121.225 120.500 -0.182 0.000 3.225 89 R HA -0.158 4.181 4.340 -0.000 0.000 0.245 89 R C -0.491 175.708 176.300 -0.169 0.000 0.928 89 R CA 0.429 56.444 56.100 -0.142 0.000 0.632 89 R CB -2.170 28.073 30.300 -0.096 0.000 1.038 89 R HN 0.296 nan 8.270 nan 0.000 0.461 90 L N -0.406 120.665 121.223 -0.254 0.000 2.395 90 L HA 0.283 4.623 4.340 -0.000 0.000 0.269 90 L C 1.709 178.385 176.870 -0.322 0.000 1.133 90 L CA 0.288 54.914 54.840 -0.356 0.000 0.812 90 L CB 1.066 42.730 42.059 -0.658 0.000 1.125 90 L HN 0.295 nan 8.230 nan 0.000 0.452 91 A N 3.559 126.239 122.820 -0.233 0.000 1.862 91 A HA 0.089 4.409 4.320 -0.000 0.000 0.211 91 A C 0.795 178.311 177.584 -0.112 0.000 1.220 91 A CA 0.171 52.147 52.037 -0.102 0.000 0.616 91 A CB -0.420 18.595 19.000 0.026 0.000 0.878 91 A HN 0.629 nan 8.150 nan 0.000 0.453 92 F N 0.885 120.817 119.950 -0.031 0.000 2.587 92 F HA 0.313 4.840 4.527 -0.000 0.000 0.327 92 F C 0.086 175.878 175.800 -0.014 0.000 1.232 92 F CA -1.233 56.754 58.000 -0.022 0.000 1.353 92 F CB -0.063 38.922 39.000 -0.024 0.000 1.156 92 F HN 0.078 nan 8.300 nan 0.000 0.599 93 N N 1.099 119.889 118.700 0.151 0.000 2.513 93 N HA 0.393 5.132 4.740 -0.000 0.000 0.274 93 N C -0.901 174.676 175.510 0.111 0.000 1.189 93 N CA -0.398 52.681 53.050 0.048 0.000 0.975 93 N CB 1.366 39.885 38.487 0.053 0.000 1.157 93 N HN 0.541 nan 8.380 nan 0.000 0.465 94 L N 2.017 123.255 121.223 0.024 0.000 2.325 94 L HA 0.470 4.810 4.340 -0.000 0.000 0.281 94 L C -0.275 176.598 176.870 0.005 0.000 1.004 94 L CA -0.666 54.220 54.840 0.077 0.000 0.823 94 L CB 1.124 43.228 42.059 0.075 0.000 1.236 94 L HN 0.205 nan 8.230 nan 0.000 0.415 95 L N 1.967 123.191 121.223 0.002 0.000 2.322 95 L HA 0.429 4.769 4.340 -0.000 0.000 0.279 95 L C 0.399 177.192 176.870 -0.129 0.000 1.036 95 L CA -0.370 54.428 54.840 -0.069 0.000 0.807 95 L CB 1.783 43.820 42.059 -0.037 0.000 1.226 95 L HN 0.530 nan 8.230 nan 0.000 0.433 96 S N 0.670 116.279 115.700 -0.152 0.000 2.434 96 S HA 0.093 4.562 4.470 -0.000 0.000 0.318 96 S C 0.071 174.617 174.600 -0.091 0.000 1.062 96 S CA -0.651 57.465 58.200 -0.139 0.000 1.116 96 S CB 0.245 63.339 63.200 -0.176 0.000 0.977 96 S HN 0.663 nan 8.310 nan 0.000 0.480 97 D N 4.116 124.441 120.400 -0.125 0.000 2.870 97 D HA 0.068 4.708 4.640 -0.000 0.000 0.241 97 D C 0.929 177.206 176.300 -0.038 0.000 1.234 97 D CA -0.308 53.625 54.000 -0.112 0.000 0.844 97 D CB -0.410 40.272 40.800 -0.198 0.000 1.051 97 D HN 0.745 nan 8.370 nan 0.000 0.469 98 Y N 0.836 121.073 120.300 -0.105 0.000 2.173 98 Y HA -0.293 4.257 4.550 -0.000 0.000 0.282 98 Y C 1.226 177.101 175.900 -0.042 0.000 1.192 98 Y CA 1.706 59.771 58.100 -0.059 0.000 1.176 98 Y CB -0.102 38.343 38.460 -0.026 0.000 0.969 98 Y HN 0.183 nan 8.280 nan 0.000 0.519 99 N N 0.668 119.416 118.700 0.081 0.000 2.370 99 N HA -0.018 4.722 4.740 -0.000 0.000 0.198 99 N C 0.050 175.520 175.510 -0.068 0.000 1.156 99 N CA 0.574 53.631 53.050 0.012 0.000 0.839 99 N CB 0.016 38.542 38.487 0.066 0.000 0.989 99 N HN 0.271 nan 8.380 nan 0.000 0.468 100 R N -0.392 120.045 120.500 -0.105 0.000 4.000 100 R HA -0.228 4.112 4.340 -0.000 0.000 0.348 100 R C 0.493 176.714 176.300 -0.132 0.000 1.204 100 R CA 0.839 56.859 56.100 -0.133 0.000 0.987 100 R CB -2.326 27.877 30.300 -0.162 0.000 1.446 100 R HN 0.504 nan 8.270 nan 0.000 0.555 101 E N 0.221 120.365 120.200 -0.092 0.000 2.285 101 E HA -0.002 4.348 4.350 -0.000 0.000 0.194 101 E C 1.643 178.198 176.600 -0.074 0.000 0.997 101 E CA 1.141 57.496 56.400 -0.075 0.000 0.845 101 E CB 0.232 29.913 29.700 -0.031 0.000 0.782 101 E HN 0.204 nan 8.360 nan 0.000 0.491 102 V N 1.675 121.516 119.914 -0.121 0.000 2.878 102 V HA -0.113 4.007 4.120 -0.000 0.000 0.250 102 V C 2.184 178.259 176.094 -0.032 0.000 1.075 102 V CA 0.844 63.031 62.300 -0.189 0.000 1.096 102 V CB -0.384 31.120 31.823 -0.530 0.000 0.724 102 V HN 0.354 nan 8.190 nan 0.000 0.467 103 I N -1.311 119.274 120.570 0.026 0.000 2.315 103 I HA -0.155 4.014 4.170 -0.000 0.000 0.248 103 I C 2.315 178.507 176.117 0.125 0.000 1.117 103 I CA 1.624 63.013 61.300 0.148 0.000 1.404 103 I CB -0.630 37.462 38.000 0.153 0.000 1.071 103 I HN 0.153 nan 8.210 nan 0.000 0.419 104 K N 1.067 121.446 120.400 -0.034 0.000 2.057 104 K HA -0.091 4.229 4.320 -0.000 0.000 0.206 104 K C 2.166 178.808 176.600 0.069 0.000 1.050 104 K CA 1.291 57.542 56.287 -0.060 0.000 0.935 104 K CB -0.329 32.048 32.500 -0.206 0.000 0.715 104 K HN 0.194 nan 8.250 nan 0.000 0.439 105 L N 0.060 121.331 121.223 0.080 0.000 2.187 105 L HA -0.178 4.162 4.340 -0.000 0.000 0.213 105 L C 1.227 178.180 176.870 0.138 0.000 1.100 105 L CA 1.674 56.593 54.840 0.131 0.000 0.765 105 L CB -0.085 42.096 42.059 0.204 0.000 0.904 105 L HN 0.170 nan 8.230 nan 0.000 0.437 106 Y N -1.411 118.821 120.300 -0.113 0.000 2.507 106 Y HA 0.238 4.788 4.550 -0.000 0.000 0.254 106 Y C 1.161 176.985 175.900 -0.127 0.000 1.171 106 Y CA -0.485 57.480 58.100 -0.225 0.000 1.238 106 Y CB -0.421 37.663 38.460 -0.626 0.000 1.148 106 Y HN 0.288 nan 8.280 nan 0.000 0.525 107 N N 0.166 118.926 118.700 0.100 0.000 2.740 107 N HA -0.169 4.570 4.740 -0.000 0.000 0.248 107 N C -1.679 173.816 175.510 -0.025 0.000 1.062 107 N CA 0.681 53.778 53.050 0.078 0.000 0.704 107 N CB -1.100 37.394 38.487 0.012 0.000 0.968 107 N HN -0.021 nan 8.380 nan 0.000 0.547 108 V N 2.100 122.015 119.914 0.003 0.000 2.383 108 V HA 0.440 4.559 4.120 -0.000 0.000 0.261 108 V C -0.691 175.400 176.094 -0.004 0.000 0.987 108 V CA -0.364 61.856 62.300 -0.133 0.000 0.853 108 V CB -0.335 31.287 31.823 -0.335 0.000 1.095 108 V HN 0.352 nan 8.190 nan 0.000 0.461 109 Y N -0.392 119.813 120.300 -0.157 0.000 2.592 109 Y HA 0.663 5.213 4.550 -0.000 0.000 0.334 109 Y C -0.913 174.875 175.900 -0.186 0.000 1.136 109 Y CA -1.211 56.820 58.100 -0.116 0.000 1.042 109 Y CB 1.297 39.731 38.460 -0.043 0.000 1.325 109 Y HN 0.319 nan 8.280 nan 0.000 0.457 110 H N 2.643 121.782 119.070 0.114 0.000 2.527 110 H HA 0.245 4.801 4.556 -0.000 0.000 0.321 110 H C -0.014 175.410 175.328 0.160 0.000 1.087 110 H CA 0.042 56.114 56.048 0.040 0.000 1.337 110 H CB 2.009 31.794 29.762 0.038 0.000 1.440 110 H HN 0.972 nan 8.280 nan 0.000 0.490 111 E N 1.295 121.618 120.200 0.205 0.000 2.208 111 E HA -0.076 4.274 4.350 -0.000 0.000 0.193 111 E C -0.157 176.527 176.600 0.140 0.000 0.988 111 E CA 0.755 57.277 56.400 0.203 0.000 0.828 111 E CB 0.475 30.251 29.700 0.126 0.000 0.763 111 E HN 0.513 nan 8.360 nan 0.000 0.478 112 D N -0.548 119.928 120.400 0.127 0.000 2.787 112 D HA 0.236 4.876 4.640 -0.000 0.000 0.215 112 D C -2.130 174.186 176.300 0.027 0.000 1.246 112 D CA -0.696 53.345 54.000 0.069 0.000 0.798 112 D CB 1.444 42.270 40.800 0.044 0.000 1.649 112 D HN -0.054 nan 8.370 nan 0.000 0.507 113 L N 3.387 124.601 121.223 -0.015 0.000 2.491 113 L HA 0.522 4.861 4.340 -0.000 0.000 0.267 113 L C -0.564 176.284 176.870 -0.037 0.000 0.971 113 L CA -0.256 54.536 54.840 -0.080 0.000 0.857 113 L CB 1.074 43.025 42.059 -0.180 0.000 1.226 113 L HN 0.679 nan 8.230 nan 0.000 0.408 114 K N 4.366 124.750 120.400 -0.026 0.000 3.096 114 K HA -0.202 4.118 4.320 -0.000 0.000 0.266 114 K C 0.990 177.591 176.600 0.001 0.000 1.043 114 K CA 0.739 57.021 56.287 -0.007 0.000 0.758 114 K CB -1.851 30.648 32.500 -0.001 0.000 1.260 114 K HN 1.410 nan 8.250 nan 0.000 0.481 115 G N -0.145 108.656 108.800 0.002 0.000 2.245 115 G HA2 -0.339 3.621 3.960 -0.000 0.000 0.264 115 G HA3 -0.339 3.621 3.960 -0.000 0.000 0.264 115 G C 0.192 175.097 174.900 0.008 0.000 0.985 115 G CA 0.535 45.639 45.100 0.007 0.000 0.625 115 G HN 0.290 nan 8.290 nan 0.000 0.536 116 L N 1.719 122.945 121.223 0.006 0.000 2.363 116 L HA 0.343 4.683 4.340 -0.000 0.000 0.286 116 L C 1.125 178.002 176.870 0.012 0.000 1.106 116 L CA -0.447 54.395 54.840 0.005 0.000 0.859 116 L CB 0.385 42.446 42.059 0.003 0.000 1.223 116 L HN 0.127 nan 8.230 nan 0.000 0.446 120 A N 1.789 124.697 122.820 0.148 0.000 2.404 120 A HA 0.558 4.877 4.320 -0.000 0.000 0.273 120 A C -0.008 177.738 177.584 0.270 0.000 1.144 120 A CA 0.031 52.186 52.037 0.197 0.000 0.806 120 A CB 0.067 19.132 19.000 0.108 0.000 1.080 120 A HN 0.776 nan 8.150 nan 0.000 0.509 121 K N 2.379 122.877 120.400 0.164 0.000 2.350 121 K HA 0.140 4.460 4.320 -0.000 0.000 0.279 121 K C 0.138 176.855 176.600 0.194 0.000 1.027 121 K CA -0.400 55.907 56.287 0.033 0.000 0.969 121 K CB 0.431 32.731 32.500 -0.334 0.000 0.954 121 K HN 0.726 nan 8.250 nan 0.000 0.474 122 R N 1.698 122.358 120.500 0.268 0.000 2.538 122 R HA 0.137 4.477 4.340 -0.000 0.000 0.282 122 R C -0.564 175.960 176.300 0.374 0.000 1.009 122 R CA 0.274 56.603 56.100 0.383 0.000 1.063 122 R CB 0.468 31.022 30.300 0.423 0.000 0.945 122 R HN 0.703 nan 8.270 nan 0.000 0.414 123 A N 1.879 125.021 122.820 0.536 0.000 2.583 123 A HA 0.377 4.697 4.320 -0.000 0.000 0.298 123 A C -1.354 176.598 177.584 0.613 0.000 1.055 123 A CA -0.717 51.643 52.037 0.539 0.000 0.714 123 A CB 1.578 20.749 19.000 0.285 0.000 1.277 123 A HN 0.330 nan 8.150 nan 0.000 0.406 124 V N 2.732 122.947 119.914 0.501 0.000 2.340 124 V HA 0.474 4.593 4.120 -0.000 0.000 0.277 124 V C -1.058 175.226 176.094 0.317 0.000 1.017 124 V CA -0.229 62.334 62.300 0.439 0.000 0.820 124 V CB 0.406 32.422 31.823 0.322 0.000 1.028 124 V HN 0.677 nan 8.190 nan 0.000 0.436 125 F N 4.367 124.456 119.950 0.231 0.000 2.371 125 F HA 0.612 5.139 4.527 -0.000 0.000 0.329 125 F C 0.428 176.371 175.800 0.239 0.000 1.107 125 F CA -0.991 57.123 58.000 0.190 0.000 1.137 125 F CB 1.252 40.410 39.000 0.263 0.000 1.214 125 F HN 0.229 nan 8.300 nan 0.000 0.536 126 I N 3.265 124.077 120.570 0.403 0.000 2.448 126 I HA 0.305 4.474 4.170 -0.000 0.000 0.281 126 I C -1.190 175.072 176.117 0.243 0.000 1.027 126 I CA -0.639 60.841 61.300 0.300 0.000 1.111 126 I CB 1.437 39.606 38.000 0.281 0.000 1.236 126 I HN 0.141 nan 8.210 nan 0.000 0.452 127 V N 6.227 126.256 119.914 0.191 0.000 2.532 127 V HA 0.369 4.489 4.120 -0.000 0.000 0.295 127 V C 0.242 176.369 176.094 0.055 0.000 1.041 127 V CA -0.897 61.478 62.300 0.125 0.000 0.926 127 V CB 1.701 33.574 31.823 0.084 0.000 0.992 127 V HN 0.623 nan 8.190 nan 0.000 0.457 128 K N 4.398 124.827 120.400 0.049 0.000 2.126 128 K HA 0.323 4.643 4.320 -0.000 0.000 0.257 128 K C -1.904 174.698 176.600 0.003 0.000 1.007 128 K CA -1.483 54.823 56.287 0.032 0.000 0.928 128 K CB 0.479 33.008 32.500 0.048 0.000 1.013 128 K HN 0.268 nan 8.250 nan 0.000 0.473 129 P HA -0.222 nan 4.420 nan 0.000 0.217 129 P C -0.092 177.236 177.300 0.046 0.000 1.148 129 P CA 1.324 64.427 63.100 0.004 0.000 0.834 129 P CB 0.045 31.755 31.700 0.018 0.000 0.783 130 D N -1.462 118.977 120.400 0.065 0.000 2.348 130 D HA 0.033 4.673 4.640 -0.000 0.000 0.248 130 D C 1.283 177.684 176.300 0.168 0.000 1.142 130 D CA 0.773 54.836 54.000 0.106 0.000 0.904 130 D CB -1.080 39.766 40.800 0.076 0.000 0.901 130 D HN 0.192 nan 8.370 nan 0.000 0.523 131 G N 0.808 109.699 108.800 0.152 0.000 2.203 131 G HA2 -0.279 3.680 3.960 -0.000 0.000 0.263 131 G HA3 -0.279 3.680 3.960 -0.000 0.000 0.263 131 G C 0.232 175.236 174.900 0.174 0.000 1.012 131 G CA 0.619 45.846 45.100 0.212 0.000 0.749 131 G HN 0.428 nan 8.290 nan 0.000 0.512 132 T N -0.052 114.569 114.554 0.112 0.000 2.829 132 T HA 0.517 4.866 4.350 -0.000 0.000 0.282 132 T C 0.516 175.283 174.700 0.112 0.000 0.990 132 T CA -0.572 61.591 62.100 0.106 0.000 1.028 132 T CB 2.504 71.422 68.868 0.084 0.000 0.951 132 T HN 0.370 nan 8.240 nan 0.000 0.460 133 V N 3.132 123.121 119.914 0.125 0.000 2.439 133 V HA 0.330 4.450 4.120 -0.000 0.000 0.271 133 V C 1.112 177.281 176.094 0.126 0.000 1.040 133 V CA 0.065 62.460 62.300 0.158 0.000 1.002 133 V CB 0.167 32.090 31.823 0.167 0.000 1.000 133 V HN 1.166 nan 8.190 nan 0.000 0.477 134 A N 4.678 127.586 122.820 0.147 0.000 1.993 134 A HA 0.240 4.559 4.320 -0.000 0.000 0.207 134 A C 0.485 178.187 177.584 0.195 0.000 1.224 134 A CA 0.515 52.635 52.037 0.139 0.000 0.749 134 A CB 0.239 19.314 19.000 0.124 0.000 0.884 134 A HN 0.697 nan 8.150 nan 0.000 0.467 135 Y N 0.160 120.486 120.300 0.044 0.000 2.442 135 Y HA 0.619 5.169 4.550 -0.000 0.000 0.344 135 Y C -0.735 175.113 175.900 -0.086 0.000 0.976 135 Y CA -1.542 56.559 58.100 0.003 0.000 1.040 135 Y CB 1.311 39.784 38.460 0.021 0.000 1.228 135 Y HN 0.065 nan 8.280 nan 0.000 0.451 136 K N 5.892 125.782 120.400 -0.851 0.000 2.507 136 K HA 0.381 4.701 4.320 -0.000 0.000 0.251 136 K C -2.413 173.668 176.600 -0.865 0.000 0.943 136 K CA -0.549 55.151 56.287 -0.978 0.000 0.794 136 K CB 1.556 33.657 32.500 -0.664 0.000 1.188 136 K HN 0.806 nan 8.250 nan 0.000 0.428 137 W N 4.840 125.563 121.300 -0.961 0.000 3.097 137 W HA 0.519 5.179 4.660 -0.000 0.000 0.335 137 W C -1.983 174.324 176.519 -0.354 0.000 1.114 137 W CA -0.376 56.649 57.345 -0.534 0.000 1.231 137 W CB 1.333 30.563 29.460 -0.382 0.000 1.388 137 W HN 0.191 nan 8.180 nan 0.000 0.485 138 V N 4.624 123.980 119.914 -0.930 0.000 2.851 138 V HA 0.654 4.774 4.120 -0.000 0.000 0.307 138 V C -0.343 175.148 176.094 -1.005 0.000 1.129 138 V CA -0.848 60.967 62.300 -0.810 0.000 0.932 138 V CB 1.804 33.367 31.823 -0.433 0.000 1.024 138 V HN 0.569 nan 8.190 nan 0.000 0.426 139 T N -1.533 112.515 114.554 -0.842 0.000 2.876 139 T HA 0.490 4.840 4.350 -0.000 0.000 0.289 139 T C -0.168 174.380 174.700 -0.253 0.000 1.014 139 T CA -0.706 61.069 62.100 -0.541 0.000 0.986 139 T CB 2.325 70.923 68.868 -0.450 0.000 1.021 139 T HN 0.600 nan 8.240 nan 0.000 0.458 140 D N 1.022 121.324 120.400 -0.164 0.000 2.328 140 D HA 0.021 4.660 4.640 -0.000 0.000 0.221 140 D C -0.087 176.295 176.300 0.135 0.000 1.072 140 D CA 0.067 54.040 54.000 -0.046 0.000 0.850 140 D CB 0.299 41.055 40.800 -0.073 0.000 0.922 140 D HN 0.399 nan 8.370 nan 0.000 0.516 141 N N 1.316 120.061 118.700 0.076 0.000 2.546 141 N HA 0.133 4.873 4.740 -0.000 0.000 0.238 141 N C -1.970 173.615 175.510 0.125 0.000 0.984 141 N CA -1.841 51.261 53.050 0.085 0.000 0.935 141 N CB 2.055 40.570 38.487 0.047 0.000 1.122 141 N HN -0.220 nan 8.380 nan 0.000 0.510 142 P HA -0.088 nan 4.420 nan 0.000 0.221 142 P C 0.963 178.332 177.300 0.116 0.000 1.141 142 P CA 1.068 64.226 63.100 0.096 0.000 0.794 142 P CB 0.408 32.048 31.700 -0.100 0.000 0.764 143 L N -2.482 118.796 121.223 0.091 0.000 2.554 143 L HA 0.106 4.446 4.340 -0.000 0.000 0.225 143 L C 1.062 177.997 176.870 0.108 0.000 1.104 143 L CA -0.033 54.861 54.840 0.090 0.000 0.866 143 L CB -0.547 41.543 42.059 0.052 0.000 1.047 143 L HN -0.049 nan 8.230 nan 0.000 0.468 144 N N 1.956 120.738 118.700 0.137 0.000 2.406 144 N HA -0.024 4.716 4.740 -0.000 0.000 0.269 144 N C 0.139 175.778 175.510 0.215 0.000 1.210 144 N CA -0.150 53.003 53.050 0.172 0.000 0.966 144 N CB 0.475 39.085 38.487 0.206 0.000 1.293 144 N HN 0.171 nan 8.380 nan 0.000 0.491 145 E N 4.335 124.591 120.200 0.093 0.000 2.384 145 E HA 0.167 4.517 4.350 -0.000 0.000 0.266 145 E C -2.224 174.195 176.600 -0.302 0.000 1.012 145 E CA -1.542 54.838 56.400 -0.034 0.000 0.901 145 E CB 0.655 30.341 29.700 -0.024 0.000 0.967 145 E HN 0.352 nan 8.360 nan 0.000 0.435 146 P HA -0.060 nan 4.420 nan 0.000 0.269 146 P C -0.988 175.669 177.300 -1.072 0.000 1.211 146 P CA 0.172 62.538 63.100 -1.224 0.000 0.781 146 P CB 0.414 31.393 31.700 -1.201 0.000 0.877 147 D N 1.822 121.690 120.400 -0.888 0.000 3.032 147 D HA -0.014 4.626 4.640 -0.000 0.000 0.241 147 D C 0.973 177.081 176.300 -0.319 0.000 1.196 147 D CA 0.179 53.892 54.000 -0.479 0.000 0.927 147 D CB -0.618 39.955 40.800 -0.378 0.000 1.129 147 D HN 0.504 nan 8.370 nan 0.000 0.458 148 Y N 0.937 121.124 120.300 -0.189 0.000 2.215 148 Y HA -0.329 4.221 4.550 -0.000 0.000 0.282 148 Y C 1.634 177.465 175.900 -0.115 0.000 1.207 148 Y CA 1.033 59.052 58.100 -0.134 0.000 1.196 148 Y CB -0.233 38.171 38.460 -0.092 0.000 0.969 148 Y HN 0.170 nan 8.280 nan 0.000 0.528 149 D N -0.395 120.023 120.400 0.030 0.000 2.103 149 D HA -0.132 4.508 4.640 -0.000 0.000 0.199 149 D C 1.824 178.092 176.300 -0.053 0.000 0.978 149 D CA 1.437 55.432 54.000 -0.008 0.000 0.829 149 D CB -0.173 40.617 40.800 -0.018 0.000 0.981 149 D HN 0.302 nan 8.370 nan 0.000 0.464 150 E N 0.096 120.240 120.200 -0.094 0.000 2.204 150 E HA -0.070 4.279 4.350 -0.000 0.000 0.194 150 E C 2.043 178.529 176.600 -0.190 0.000 0.989 150 E CA 0.270 56.590 56.400 -0.135 0.000 0.824 150 E CB -0.074 29.537 29.700 -0.149 0.000 0.756 150 E HN 0.131 nan 8.360 nan 0.000 0.477 151 V N -0.094 119.718 119.914 -0.170 0.000 2.346 151 V HA -0.192 3.928 4.120 -0.000 0.000 0.244 151 V C 2.183 178.212 176.094 -0.110 0.000 1.037 151 V CA 1.051 63.244 62.300 -0.179 0.000 1.029 151 V CB -0.404 31.397 31.823 -0.037 0.000 0.663 151 V HN 0.120 nan 8.190 nan 0.000 0.454 152 V N 1.820 121.700 119.914 -0.056 0.000 2.250 152 V HA -0.360 3.759 4.120 -0.000 0.000 0.250 152 V C 2.710 178.766 176.094 -0.063 0.000 1.060 152 V CA 2.918 65.188 62.300 -0.051 0.000 1.030 152 V CB -1.014 30.788 31.823 -0.036 0.000 0.643 152 V HN 0.721 nan 8.190 nan 0.000 0.445 153 R N 0.887 121.345 120.500 -0.071 0.000 2.115 153 R HA -0.113 4.226 4.340 -0.000 0.000 0.226 153 R C 1.853 178.101 176.300 -0.087 0.000 1.100 153 R CA 1.658 57.717 56.100 -0.068 0.000 0.980 153 R CB -0.535 29.727 30.300 -0.062 0.000 0.875 153 R HN 0.568 nan 8.270 nan 0.000 0.445 154 E N 0.636 120.755 120.200 -0.134 0.000 2.322 154 E HA 0.039 4.388 4.350 -0.000 0.000 0.195 154 E C 0.223 176.739 176.600 -0.140 0.000 1.198 154 E CA 0.257 56.552 56.400 -0.175 0.000 1.132 154 E CB 0.280 29.783 29.700 -0.328 0.000 1.213 154 E HN 0.569 nan 8.360 nan 0.000 0.450 155 A N 0.272 123.042 122.820 -0.083 0.000 1.937 155 A HA 0.074 4.394 4.320 -0.000 0.000 0.198 155 A C 1.585 179.150 177.584 -0.032 0.000 1.635 155 A CA -0.225 51.784 52.037 -0.046 0.000 1.111 155 A CB 0.178 19.155 19.000 -0.037 0.000 1.165 155 A HN 0.221 nan 8.150 nan 0.000 0.460 156 N N 1.541 120.220 118.700 -0.037 0.000 2.270 156 N HA -0.134 4.606 4.740 -0.000 0.000 0.181 156 N C 1.205 176.701 175.510 -0.024 0.000 1.016 156 N CA 1.540 54.574 53.050 -0.027 0.000 0.870 156 N CB -0.319 38.151 38.487 -0.028 0.000 0.979 156 N HN 0.751 nan 8.380 nan 0.000 0.431 157 K N 0.578 120.959 120.400 -0.032 0.000 2.611 157 K HA 0.157 4.477 4.320 -0.000 0.000 0.193 157 K C 1.242 177.831 176.600 -0.019 0.000 1.026 157 K CA 0.621 56.891 56.287 -0.027 0.000 1.063 157 K CB 0.095 32.572 32.500 -0.038 0.000 0.839 157 K HN 0.211 nan 8.250 nan 0.000 0.505 158 I N -0.729 119.832 120.570 -0.014 0.000 4.398 158 I HA 0.114 4.284 4.170 -0.000 0.000 0.310 158 I C 2.003 178.121 176.117 0.003 0.000 1.232 158 I CA 0.244 61.543 61.300 -0.001 0.000 1.312 158 I CB 0.290 38.293 38.000 0.006 0.000 1.347 158 I HN 0.219 nan 8.210 nan 0.000 0.454 159 A N 1.029 123.848 122.820 -0.002 0.000 1.855 159 A HA 0.053 4.373 4.320 -0.000 0.000 0.213 159 A C 2.087 179.671 177.584 -0.000 0.000 1.195 159 A CA 1.673 53.710 52.037 -0.000 0.000 0.610 159 A CB -1.210 17.788 19.000 -0.004 0.000 0.837 159 A HN 0.389 nan 8.150 nan 0.000 0.444 160 G N -1.225 107.573 108.800 -0.004 0.000 3.210 160 G HA2 0.148 4.107 3.960 -0.000 0.000 0.220 160 G HA3 0.148 4.107 3.960 -0.000 0.000 0.220 160 G C 0.796 175.695 174.900 -0.002 0.000 1.200 160 G CA 0.708 45.806 45.100 -0.003 0.000 0.834 160 G HN 0.517 nan 8.290 nan 0.000 0.524 161 E N -0.148 120.052 120.200 -0.000 0.000 2.676 161 E HA 0.171 4.521 4.350 -0.000 0.000 0.222 161 E C 1.408 178.012 176.600 0.006 0.000 0.968 161 E CA -0.256 56.145 56.400 0.001 0.000 1.090 161 E CB 0.321 30.021 29.700 -0.001 0.000 1.066 161 E HN 0.371 nan 8.360 nan 0.000 0.496 162 L N 1.302 122.530 121.223 0.007 0.000 2.446 162 L HA 0.052 4.392 4.340 -0.000 0.000 0.219 162 L C 1.153 178.029 176.870 0.011 0.000 1.116 162 L CA 0.120 54.966 54.840 0.011 0.000 0.844 162 L CB 0.035 42.101 42.059 0.013 0.000 0.970 162 L HN -0.012 nan 8.230 nan 0.000 0.457 163 V N 0.000 119.919 119.914 0.008 0.000 2.409 163 V HA 0.000 4.120 4.120 -0.000 0.000 0.244 163 V CA 0.000 62.304 62.300 0.008 0.000 1.235 163 V CB 0.000 31.826 31.823 0.006 0.000 1.184 163 V HN 0.000 nan 8.190 nan 0.000 0.556