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 3kgl_1_D DATA FIRST_RESID 2 DATA SEQUENCE QFPNEcQLDQ LNALEPSHVL KAEAGRIEVW DHHAPQLRcS GVSFVRYIIE DATA SEQUENCE SKGLYLPSFF STAKLSFVAK GEGLMGRVVP GcAEXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXRD MHQKVEHIRT DATA SEQUENCE GDTIATHPGV AQWFYNDGNQ PLVIVSVLDL ASHQNQLDRN PRPFYLAGNN DATA SEQUENCE PQGQVWIEGR EQQPQKNILN GFTPEVLAKA FKIDVRTAQQ LQNQQDNRGN DATA SEQUENCE IIRVQGPFSV IRPPLRSXXX XXXXXXXXET IcSARCTDNL DDPSNADVYK DATA SEQUENCE PQLGYISTLN SYDLPILRFL RLSALRGSIR QNAMVLPQWN ANANAVLYVT DATA SEQUENCE DGEAHVQVVN DNGDRVFDGQ VSQGQLLSIP QGFSVVKRAT SEQFRWIEFK DATA SEQUENCE TNANAQINTL AGRTSVLRGL PLEVISNGYQ ISLEEARRVK FNTIETTLTH DATA SEQUENCE SSGPA 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 2 Q HA 0.000 nan 4.340 nan 0.000 0.214 2 Q C 0.000 176.075 176.000 0.125 0.000 1.003 2 Q CA 0.000 55.864 55.803 0.101 0.000 1.022 2 Q CB 0.000 28.780 28.738 0.070 0.000 1.108 3 F N 5.094 125.062 119.950 0.030 0.000 2.647 3 F HA 0.018 4.636 4.527 0.152 0.000 0.363 3 F C -1.117 174.699 175.800 0.026 0.000 1.130 3 F CA -0.085 57.934 58.000 0.030 0.000 1.351 3 F CB 0.619 39.639 39.000 0.033 0.000 1.026 3 F HN 0.329 nan 8.300 nan 0.000 0.607 4 P HA 0.145 nan 4.420 nan 0.000 0.244 4 P C -0.903 176.097 177.300 -0.499 0.000 1.632 4 P CA 0.334 62.518 63.100 -1.526 0.000 0.944 4 P CB -0.048 30.842 31.700 -1.351 0.000 1.569 5 N N 0.252 118.824 118.700 -0.213 0.000 2.389 5 N HA 0.011 4.842 4.740 0.151 0.000 0.260 5 N C 0.977 176.501 175.510 0.023 0.000 1.191 5 N CA -0.052 52.957 53.050 -0.068 0.000 0.885 5 N CB -0.065 38.397 38.487 -0.041 0.000 1.162 5 N HN 0.351 nan 8.380 nan 0.000 0.512 6 E N -1.068 119.178 120.200 0.076 0.000 2.284 6 E HA -0.174 4.267 4.350 0.151 0.000 0.200 6 E C 0.452 177.109 176.600 0.095 0.000 1.008 6 E CA 1.008 57.491 56.400 0.140 0.000 0.829 6 E CB -0.211 29.630 29.700 0.234 0.000 0.744 6 E HN 0.222 nan 8.360 nan 0.000 0.491 7 c N 0.678 119.328 118.600 0.083 0.000 2.855 7 c HA 0.161 4.821 4.570 0.151 0.000 0.279 7 c C 0.843 175.016 174.090 0.138 0.000 1.270 7 c CA -0.718 55.669 56.329 0.096 0.000 1.702 7 c CB -0.740 41.831 42.510 0.101 0.000 1.949 7 c HN 0.300 nan 8.230 nan 0.000 0.618 8 Q N 1.723 121.580 119.800 0.096 0.000 2.780 8 Q HA 0.277 4.708 4.340 0.151 0.000 0.234 8 Q C -0.797 175.265 176.000 0.104 0.000 1.355 8 Q CA 0.430 56.286 55.803 0.088 0.000 0.919 8 Q CB -0.566 28.200 28.738 0.047 0.000 1.645 8 Q HN 0.308 nan 8.270 nan 0.000 0.568 9 L N 2.586 123.907 121.223 0.164 0.000 2.282 9 L HA 0.321 4.752 4.340 0.151 0.000 0.288 9 L C 0.632 177.596 176.870 0.157 0.000 1.033 9 L CA 0.337 55.276 54.840 0.165 0.000 0.807 9 L CB 1.756 43.942 42.059 0.211 0.000 1.209 9 L HN 0.461 nan 8.230 nan 0.000 0.423 10 D N 1.165 121.630 120.400 0.108 0.000 2.422 10 D HA 0.068 4.798 4.640 0.151 0.000 0.218 10 D C 0.249 176.602 176.300 0.088 0.000 1.047 10 D CA 0.493 54.541 54.000 0.080 0.000 0.885 10 D CB 1.008 41.837 40.800 0.049 0.000 1.035 10 D HN 0.506 nan 8.370 nan 0.000 0.502 11 Q N 0.589 120.448 119.800 0.100 0.000 2.347 11 Q HA 0.510 4.941 4.340 0.151 0.000 0.271 11 Q C -1.556 174.526 176.000 0.138 0.000 1.064 11 Q CA -0.532 55.338 55.803 0.111 0.000 0.800 11 Q CB 2.137 30.922 28.738 0.078 0.000 1.304 11 Q HN -0.031 nan 8.270 nan 0.000 0.438 12 L N 2.771 124.113 121.223 0.198 0.000 2.334 12 L HA 0.590 5.021 4.340 0.151 0.000 0.276 12 L C -0.831 176.230 176.870 0.317 0.000 1.014 12 L CA -0.806 54.147 54.840 0.189 0.000 0.815 12 L CB 1.968 44.104 42.059 0.128 0.000 1.268 12 L HN 0.662 nan 8.230 nan 0.000 0.428 13 N N 0.796 119.613 118.700 0.194 0.000 2.269 13 N HA 0.590 5.421 4.740 0.151 0.000 0.304 13 N C -0.701 174.884 175.510 0.125 0.000 1.072 13 N CA -0.623 52.572 53.050 0.242 0.000 0.802 13 N CB 2.020 40.598 38.487 0.151 0.000 1.348 13 N HN 0.702 nan 8.380 nan 0.000 0.484 14 A N 2.134 125.060 122.820 0.176 0.000 2.484 14 A HA 0.239 4.650 4.320 0.151 0.000 0.268 14 A C -0.104 177.540 177.584 0.099 0.000 1.114 14 A CA 0.028 52.093 52.037 0.047 0.000 0.780 14 A CB -0.417 18.635 19.000 0.085 0.000 1.061 14 A HN 0.594 nan 8.150 nan 0.000 0.505 15 L N 2.434 123.736 121.223 0.131 0.000 2.375 15 L HA 0.523 4.954 4.340 0.151 0.000 0.268 15 L C 0.578 177.676 176.870 0.380 0.000 1.058 15 L CA -0.349 54.637 54.840 0.243 0.000 0.803 15 L CB 1.227 43.486 42.059 0.332 0.000 1.212 15 L HN 0.805 nan 8.230 nan 0.000 0.451 16 E N 0.978 121.257 120.200 0.131 0.000 2.431 16 E HA 0.463 4.904 4.350 0.151 0.000 0.268 16 E C -2.559 173.470 176.600 -0.952 0.000 0.953 16 E CA -1.914 54.387 56.400 -0.164 0.000 0.810 16 E CB 1.811 31.451 29.700 -0.100 0.000 1.369 16 E HN 0.316 nan 8.360 nan 0.000 0.440 17 P HA 0.147 nan 4.420 nan 0.000 0.274 17 P C -0.349 176.624 177.300 -0.546 0.000 1.237 17 P CA 0.026 62.409 63.100 -1.195 0.000 0.793 17 P CB 0.814 31.958 31.700 -0.928 0.000 0.977 18 S N -1.431 114.030 115.700 -0.398 0.000 2.599 18 S HA 0.113 4.673 4.470 0.151 0.000 0.236 18 S C 0.144 174.419 174.600 -0.543 0.000 1.077 18 S CA 0.245 58.194 58.200 -0.417 0.000 0.906 18 S CB -0.118 62.834 63.200 -0.413 0.000 0.804 18 S HN 0.520 nan 8.310 nan 0.000 0.497 19 H N 0.542 119.618 119.070 0.011 0.000 2.589 19 H HA 0.593 5.240 4.556 0.152 0.000 0.351 19 H C -1.356 173.994 175.328 0.037 0.000 1.074 19 H CA -0.440 55.651 56.048 0.072 0.000 1.203 19 H CB 1.774 31.653 29.762 0.195 0.000 1.558 19 H HN -0.054 nan 8.280 nan 0.000 0.522 20 V N 4.832 124.834 119.914 0.146 0.000 2.407 20 V HA 0.169 4.379 4.120 0.151 0.000 0.291 20 V C 0.235 176.399 176.094 0.116 0.000 1.018 20 V CA -0.667 61.688 62.300 0.092 0.000 0.842 20 V CB 1.744 33.589 31.823 0.036 0.000 0.996 20 V HN 0.531 nan 8.190 nan 0.000 0.426 21 L N 5.294 126.587 121.223 0.116 0.000 2.342 21 L HA 0.393 4.824 4.340 0.151 0.000 0.285 21 L C 0.451 177.364 176.870 0.071 0.000 1.095 21 L CA -0.122 54.781 54.840 0.106 0.000 0.843 21 L CB 0.209 42.332 42.059 0.107 0.000 1.201 21 L HN 0.539 nan 8.230 nan 0.000 0.445 22 K N 3.111 123.546 120.400 0.057 0.000 2.276 22 K HA 0.626 5.037 4.320 0.151 0.000 0.285 22 K C -0.148 176.465 176.600 0.020 0.000 1.062 22 K CA -0.188 56.121 56.287 0.038 0.000 0.918 22 K CB 1.524 34.043 32.500 0.033 0.000 1.055 22 K HN 0.694 nan 8.250 nan 0.000 0.477 23 A N 1.938 124.764 122.820 0.011 0.000 2.437 23 A HA 0.234 4.645 4.320 0.151 0.000 0.288 23 A C 0.865 178.440 177.584 -0.014 0.000 1.201 23 A CA -0.634 51.395 52.037 -0.013 0.000 0.795 23 A CB 1.054 20.035 19.000 -0.032 0.000 1.359 23 A HN 0.874 nan 8.150 nan 0.000 0.435 24 E N -0.558 119.626 120.200 -0.028 0.000 2.077 24 E HA -0.110 4.331 4.350 0.151 0.000 0.193 24 E C 0.959 177.547 176.600 -0.019 0.000 0.989 24 E CA 1.556 57.941 56.400 -0.024 0.000 0.800 24 E CB -0.043 29.638 29.700 -0.032 0.000 0.746 24 E HN 0.692 nan 8.360 nan 0.000 0.452 25 A N 0.122 122.928 122.820 -0.023 0.000 2.643 25 A HA 0.560 4.970 4.320 0.151 0.000 0.295 25 A C 0.179 177.755 177.584 -0.014 0.000 1.065 25 A CA 0.314 52.337 52.037 -0.023 0.000 0.986 25 A CB 0.757 19.735 19.000 -0.036 0.000 1.212 25 A HN 0.354 nan 8.150 nan 0.000 0.516 26 G N 0.152 108.953 108.800 0.001 0.000 2.356 26 G HA2 0.458 4.509 3.960 0.151 0.000 0.288 26 G HA3 0.458 4.509 3.960 0.151 0.000 0.288 26 G C -1.265 173.657 174.900 0.038 0.000 1.302 26 G CA -0.399 44.713 45.100 0.021 0.000 0.887 26 G HN 1.056 nan 8.290 nan 0.000 0.521 27 R N -0.915 119.625 120.500 0.066 0.000 2.584 27 R HA 0.708 5.138 4.340 0.151 0.000 0.276 27 R C -1.260 175.119 176.300 0.132 0.000 1.046 27 R CA -1.044 55.105 56.100 0.080 0.000 0.906 27 R CB 1.576 31.911 30.300 0.059 0.000 1.215 27 R HN 0.484 nan 8.270 nan 0.000 0.449 28 I N 2.421 123.084 120.570 0.155 0.000 2.325 28 I HA 0.203 4.464 4.170 0.151 0.000 0.291 28 I C -0.148 176.044 176.117 0.124 0.000 1.019 28 I CA -0.389 61.043 61.300 0.221 0.000 1.302 28 I CB 1.546 39.704 38.000 0.263 0.000 1.401 28 I HN 0.583 nan 8.210 nan 0.000 0.485 29 E N 6.032 126.294 120.200 0.103 0.000 2.155 29 E HA 0.385 4.825 4.350 0.151 0.000 0.264 29 E C -1.043 175.611 176.600 0.089 0.000 0.886 29 E CA -0.532 55.899 56.400 0.052 0.000 0.752 29 E CB 2.795 32.502 29.700 0.011 0.000 1.133 29 E HN 0.376 nan 8.360 nan 0.000 0.414 30 V N 3.955 123.916 119.914 0.078 0.000 2.459 30 V HA 0.390 4.601 4.120 0.151 0.000 0.295 30 V C -0.694 175.548 176.094 0.247 0.000 1.029 30 V CA -0.613 61.793 62.300 0.177 0.000 0.874 30 V CB 0.887 32.718 31.823 0.015 0.000 0.985 30 V HN 0.694 nan 8.190 nan 0.000 0.438 31 W N 3.146 124.528 121.300 0.136 0.000 2.218 31 W HA 0.249 4.999 4.660 0.150 0.000 0.326 31 W C 0.179 176.835 176.519 0.229 0.000 1.276 31 W CA -0.084 57.361 57.345 0.167 0.000 1.210 31 W CB 1.373 30.938 29.460 0.175 0.000 1.143 31 W HN 0.683 nan 8.180 nan 0.000 0.563 32 D N 2.746 123.356 120.400 0.351 0.000 2.346 32 D HA -0.094 4.637 4.640 0.151 0.000 0.260 32 D C 1.403 177.857 176.300 0.257 0.000 1.252 32 D CA 0.307 54.502 54.000 0.325 0.000 0.895 32 D CB 0.435 41.363 40.800 0.214 0.000 1.097 32 D HN 0.325 nan 8.370 nan 0.000 0.489 33 H N 2.564 121.656 119.070 0.036 0.000 2.539 33 H HA 0.030 4.677 4.556 0.152 0.000 0.267 33 H C 0.382 175.652 175.328 -0.097 0.000 0.982 33 H CA 0.418 56.443 56.048 -0.037 0.000 1.146 33 H CB -0.321 29.395 29.762 -0.076 0.000 1.382 33 H HN 0.562 nan 8.280 nan 0.000 0.577 34 H N 0.978 119.870 119.070 -0.297 0.000 2.551 34 H HA 0.385 5.032 4.556 0.151 0.000 0.266 34 H C 1.101 176.404 175.328 -0.041 0.000 0.977 34 H CA 0.334 56.262 56.048 -0.201 0.000 1.163 34 H CB 0.277 29.925 29.762 -0.190 0.000 1.381 34 H HN 0.458 nan 8.280 nan 0.000 0.581 35 A N 2.051 124.929 122.820 0.096 0.000 2.548 35 A HA 0.028 4.439 4.320 0.151 0.000 0.247 35 A C -1.222 176.405 177.584 0.071 0.000 1.067 35 A CA -1.009 51.083 52.037 0.090 0.000 0.757 35 A CB 0.200 19.261 19.000 0.102 0.000 0.996 35 A HN 0.134 nan 8.150 nan 0.000 0.504 36 P HA -0.285 nan 4.420 nan 0.000 0.217 36 P C 1.537 178.860 177.300 0.039 0.000 1.151 36 P CA 2.057 65.194 63.100 0.061 0.000 0.849 36 P CB 0.048 31.786 31.700 0.062 0.000 0.787 37 Q N -0.902 118.913 119.800 0.024 0.000 2.167 37 Q HA -0.097 4.333 4.340 0.151 0.000 0.202 37 Q C 1.932 177.913 176.000 -0.031 0.000 0.970 37 Q CA 1.228 57.017 55.803 -0.023 0.000 0.855 37 Q CB -1.021 27.695 28.738 -0.036 0.000 0.911 37 Q HN 0.259 nan 8.270 nan 0.000 0.438 38 L N 0.173 121.402 121.223 0.010 0.000 2.127 38 L HA 0.030 4.461 4.340 0.151 0.000 0.203 38 L C 2.825 179.716 176.870 0.036 0.000 1.080 38 L CA 0.811 55.664 54.840 0.021 0.000 0.768 38 L CB -0.369 41.733 42.059 0.072 0.000 0.924 38 L HN 0.175 nan 8.230 nan 0.000 0.444 39 R N -0.391 120.139 120.500 0.049 0.000 2.170 39 R HA -0.258 4.173 4.340 0.151 0.000 0.242 39 R C 2.471 178.805 176.300 0.058 0.000 1.145 39 R CA 1.915 58.051 56.100 0.060 0.000 0.984 39 R CB -0.443 29.898 30.300 0.069 0.000 0.869 39 R HN 0.502 nan 8.270 nan 0.000 0.455 40 c N -0.827 117.793 118.600 0.032 0.000 2.485 40 c HA 0.155 4.816 4.570 0.151 0.000 0.278 40 c C 2.500 176.586 174.090 -0.007 0.000 1.356 40 c CA 0.701 57.041 56.329 0.018 0.000 1.747 40 c CB -0.501 41.997 42.510 -0.020 0.000 2.001 40 c HN 0.488 nan 8.230 nan 0.000 0.501 41 S N -0.297 115.388 115.700 -0.025 0.000 2.395 41 S HA 0.223 4.784 4.470 0.151 0.000 0.225 41 S C 1.589 176.185 174.600 -0.007 0.000 1.027 41 S CA 1.400 59.579 58.200 -0.036 0.000 0.965 41 S CB -0.156 63.011 63.200 -0.056 0.000 0.812 41 S HN 1.192 nan 8.310 nan 0.000 0.482 42 G N 0.704 109.510 108.800 0.011 0.000 2.148 42 G HA2 -0.185 3.866 3.960 0.151 0.000 0.203 42 G HA3 -0.185 3.866 3.960 0.151 0.000 0.203 42 G C 0.015 174.915 174.900 -0.000 0.000 0.993 42 G CA 0.028 45.139 45.100 0.017 0.000 0.661 42 G HN 1.135 nan 8.290 nan 0.000 0.518 43 V N -2.604 117.308 119.914 -0.004 0.000 3.007 43 V HA 0.955 5.166 4.120 0.151 0.000 0.311 43 V C 0.114 176.202 176.094 -0.010 0.000 1.120 43 V CA 0.122 62.401 62.300 -0.036 0.000 0.980 43 V CB 1.621 33.412 31.823 -0.054 0.000 1.033 43 V HN 0.993 nan 8.190 nan 0.000 0.429 44 S N 1.922 117.584 115.700 -0.064 0.000 2.745 44 S HA 0.899 5.459 4.470 0.151 0.000 0.292 44 S C -1.195 173.401 174.600 -0.007 0.000 1.127 44 S CA -0.513 57.674 58.200 -0.022 0.000 1.007 44 S CB 1.436 64.544 63.200 -0.153 0.000 1.165 44 S HN 1.087 nan 8.310 nan 0.000 0.544 45 F N 0.343 120.186 119.950 -0.179 0.000 2.608 45 F HA 0.696 5.315 4.527 0.152 0.000 0.309 45 F C -1.093 174.612 175.800 -0.157 0.000 1.103 45 F CA -0.466 57.329 58.000 -0.341 0.000 0.954 45 F CB 1.681 40.307 39.000 -0.625 0.000 1.267 45 F HN 0.436 nan 8.300 nan 0.000 0.444 46 V N 5.983 125.496 119.914 -0.669 0.000 2.971 46 V HA 0.654 4.865 4.120 0.151 0.000 0.309 46 V C -1.709 174.029 176.094 -0.592 0.000 1.130 46 V CA -0.594 61.484 62.300 -0.369 0.000 0.964 46 V CB 2.264 33.824 31.823 -0.439 0.000 1.029 46 V HN 0.872 nan 8.190 nan 0.000 0.427 47 R N 4.634 125.018 120.500 -0.193 0.000 2.513 47 R HA 0.506 4.937 4.340 0.151 0.000 0.301 47 R C -2.118 174.094 176.300 -0.148 0.000 0.968 47 R CA -0.486 55.477 56.100 -0.229 0.000 0.872 47 R CB 1.527 31.914 30.300 0.145 0.000 1.177 47 R HN 0.694 nan 8.270 nan 0.000 0.444 48 Y N 4.684 124.895 120.300 -0.149 0.000 2.326 48 Y HA 0.393 5.035 4.550 0.153 0.000 0.337 48 Y C 0.414 176.265 175.900 -0.082 0.000 1.023 48 Y CA -0.960 57.067 58.100 -0.123 0.000 1.143 48 Y CB 1.103 39.408 38.460 -0.259 0.000 1.183 48 Y HN 0.379 nan 8.280 nan 0.000 0.485 49 I N 5.625 126.277 120.570 0.137 0.000 2.359 49 I HA 0.330 4.591 4.170 0.151 0.000 0.284 49 I C -0.624 175.527 176.117 0.058 0.000 1.018 49 I CA -0.260 61.086 61.300 0.076 0.000 1.173 49 I CB 0.487 38.530 38.000 0.071 0.000 1.326 49 I HN 0.422 nan 8.210 nan 0.000 0.462 50 I N 5.691 126.275 120.570 0.023 0.000 2.359 50 I HA 0.365 4.625 4.170 0.151 0.000 0.294 50 I C 0.411 176.506 176.117 -0.037 0.000 0.987 50 I CA -0.751 60.545 61.300 -0.006 0.000 1.225 50 I CB 1.138 39.126 38.000 -0.021 0.000 1.366 50 I HN 0.466 nan 8.210 nan 0.000 0.466 51 E N 3.083 123.256 120.200 -0.045 0.000 2.790 51 E HA 0.244 4.685 4.350 0.151 0.000 0.256 51 E C -0.323 176.217 176.600 -0.100 0.000 1.246 51 E CA -0.594 55.774 56.400 -0.053 0.000 1.041 51 E CB 0.749 30.430 29.700 -0.032 0.000 1.272 51 E HN 0.462 nan 8.360 nan 0.000 0.603 52 S N 0.247 115.899 115.700 -0.081 0.000 2.510 52 S HA 0.053 4.613 4.470 0.151 0.000 0.279 52 S C -0.122 174.410 174.600 -0.113 0.000 1.284 52 S CA 0.108 58.248 58.200 -0.101 0.000 1.059 52 S CB -0.172 62.998 63.200 -0.050 0.000 0.901 52 S HN 0.493 nan 8.310 nan 0.000 0.491 53 K N 1.471 121.754 120.400 -0.196 0.000 3.192 53 K HA -0.130 4.281 4.320 0.151 0.000 0.278 53 K C 0.089 176.616 176.600 -0.122 0.000 1.164 53 K CA 0.924 57.144 56.287 -0.112 0.000 0.816 53 K CB -1.733 30.787 32.500 0.033 0.000 1.256 53 K HN 0.691 nan 8.250 nan 0.000 0.497 54 G N 0.198 108.833 108.800 -0.275 0.000 2.356 54 G HA2 0.593 4.644 3.960 0.151 0.000 0.322 54 G HA3 0.593 4.644 3.960 0.151 0.000 0.322 54 G C -1.226 173.598 174.900 -0.128 0.000 1.125 54 G CA -0.682 44.328 45.100 -0.151 0.000 0.885 54 G HN 0.113 nan 8.290 nan 0.000 0.467 55 L N 2.611 123.828 121.223 -0.011 0.000 2.342 55 L HA 0.479 4.910 4.340 0.151 0.000 0.276 55 L C -0.929 175.982 176.870 0.068 0.000 0.997 55 L CA -1.200 53.677 54.840 0.062 0.000 0.838 55 L CB 1.393 43.416 42.059 -0.060 0.000 1.224 55 L HN 0.565 nan 8.230 nan 0.000 0.416 56 Y N 5.771 126.117 120.300 0.076 0.000 2.531 56 Y HA 0.382 5.024 4.550 0.153 0.000 0.347 56 Y C -0.370 175.585 175.900 0.093 0.000 1.024 56 Y CA -0.168 57.949 58.100 0.028 0.000 1.306 56 Y CB 0.339 38.793 38.460 -0.010 0.000 1.149 56 Y HN 0.597 nan 8.280 nan 0.000 0.527 57 L N 9.074 130.006 121.223 -0.484 0.000 2.461 57 L HA 0.174 4.605 4.340 0.151 0.000 0.272 57 L C -1.958 174.798 176.870 -0.191 0.000 1.197 57 L CA -1.948 52.727 54.840 -0.276 0.000 0.836 57 L CB 0.254 42.142 42.059 -0.285 0.000 1.105 57 L HN 0.578 nan 8.230 nan 0.000 0.477 58 P HA 0.003 nan 4.420 nan 0.000 0.262 58 P C -0.846 176.572 177.300 0.196 0.000 1.199 58 P CA 0.156 63.382 63.100 0.211 0.000 0.763 58 P CB 0.615 32.437 31.700 0.204 0.000 0.790 59 S N 3.234 119.080 115.700 0.244 0.000 2.704 59 S HA 0.925 5.486 4.470 0.151 0.000 0.296 59 S C -0.941 173.669 174.600 0.017 0.000 1.138 59 S CA -0.751 57.507 58.200 0.096 0.000 0.875 59 S CB 1.518 64.761 63.200 0.071 0.000 1.151 59 S HN 0.347 nan 8.310 nan 0.000 0.500 60 F N -1.716 117.992 119.950 -0.403 0.000 2.693 60 F HA 0.863 5.479 4.527 0.148 0.000 0.309 60 F C -2.179 173.295 175.800 -0.542 0.000 1.129 60 F CA -1.590 56.159 58.000 -0.418 0.000 0.948 60 F CB 0.518 39.434 39.000 -0.141 0.000 1.315 60 F HN 0.544 nan 8.300 nan 0.000 0.447 61 F N 0.208 120.323 119.950 0.276 0.000 2.618 61 F HA 0.556 5.176 4.527 0.155 0.000 0.332 61 F C 1.173 177.104 175.800 0.217 0.000 1.061 61 F CA -0.613 57.491 58.000 0.175 0.000 0.974 61 F CB 2.121 41.177 39.000 0.093 0.000 1.310 61 F HN 0.606 nan 8.300 nan 0.000 0.491 62 S N -1.886 114.055 115.700 0.402 0.000 2.593 62 S HA 0.127 4.687 4.470 0.151 0.000 0.217 62 S C 0.298 175.003 174.600 0.174 0.000 0.966 62 S CA 0.324 58.679 58.200 0.258 0.000 0.914 62 S CB -0.983 62.371 63.200 0.257 0.000 0.776 62 S HN 0.720 nan 8.310 nan 0.000 0.523 63 T N -0.864 113.799 114.554 0.182 0.000 2.907 63 T HA 0.822 5.263 4.350 0.151 0.000 0.292 63 T C 0.007 174.730 174.700 0.038 0.000 1.043 63 T CA -0.540 61.596 62.100 0.060 0.000 1.003 63 T CB 1.542 70.400 68.868 -0.017 0.000 1.084 63 T HN 0.318 nan 8.240 nan 0.000 0.483 64 A N 1.657 124.456 122.820 -0.036 0.000 2.504 64 A HA 0.543 4.954 4.320 0.151 0.000 0.242 64 A C 0.349 177.871 177.584 -0.104 0.000 1.100 64 A CA -0.077 51.917 52.037 -0.071 0.000 0.786 64 A CB -0.097 18.828 19.000 -0.126 0.000 1.050 64 A HN 1.064 nan 8.150 nan 0.000 0.512 65 K N -0.299 120.034 120.400 -0.113 0.000 2.557 65 K HA 0.592 5.002 4.320 0.151 0.000 0.261 65 K C -2.077 174.422 176.600 -0.169 0.000 0.932 65 K CA -0.464 55.707 56.287 -0.193 0.000 0.829 65 K CB 1.277 33.687 32.500 -0.150 0.000 1.358 65 K HN 0.615 nan 8.250 nan 0.000 0.430 66 L N 2.453 123.503 121.223 -0.288 0.000 2.362 66 L HA 0.498 4.929 4.340 0.151 0.000 0.275 66 L C -0.730 175.984 176.870 -0.260 0.000 0.998 66 L CA -0.618 54.113 54.840 -0.182 0.000 0.820 66 L CB 2.246 44.260 42.059 -0.076 0.000 1.270 66 L HN 0.635 nan 8.230 nan 0.000 0.415 67 S N 2.513 118.192 115.700 -0.036 0.000 2.578 67 S HA 0.657 5.218 4.470 0.151 0.000 0.301 67 S C -1.101 173.626 174.600 0.212 0.000 1.091 67 S CA -0.467 57.724 58.200 -0.016 0.000 1.032 67 S CB 2.025 65.202 63.200 -0.039 0.000 1.064 67 S HN 0.393 nan 8.310 nan 0.000 0.508 68 F N 2.099 122.070 119.950 0.035 0.000 2.561 68 F HA 0.562 5.179 4.527 0.151 0.000 0.313 68 F C -0.560 175.201 175.800 -0.066 0.000 1.126 68 F CA -0.973 57.041 58.000 0.023 0.000 0.918 68 F CB 1.157 40.185 39.000 0.045 0.000 1.199 68 F HN 0.427 nan 8.300 nan 0.000 0.444 69 V N 6.271 125.823 119.914 -0.603 0.000 2.432 69 V HA 0.714 4.924 4.120 0.151 0.000 0.271 69 V C 0.183 176.010 176.094 -0.445 0.000 1.046 69 V CA 0.658 62.713 62.300 -0.409 0.000 0.945 69 V CB 0.528 32.171 31.823 -0.299 0.000 0.992 69 V HN 1.063 nan 8.190 nan 0.000 0.471 70 A N 5.952 128.756 122.820 -0.027 0.000 1.973 70 A HA 0.434 4.845 4.320 0.151 0.000 0.210 70 A C 1.058 178.706 177.584 0.107 0.000 1.200 70 A CA 0.413 52.582 52.037 0.220 0.000 0.707 70 A CB 0.154 19.371 19.000 0.361 0.000 0.862 70 A HN 0.721 nan 8.150 nan 0.000 0.461 71 K N -1.044 119.383 120.400 0.044 0.000 2.395 71 K HA 0.536 4.947 4.320 0.151 0.000 0.247 71 K C 0.290 176.883 176.600 -0.012 0.000 0.973 71 K CA 0.119 56.424 56.287 0.030 0.000 0.828 71 K CB 1.486 34.016 32.500 0.050 0.000 1.272 71 K HN 0.758 nan 8.250 nan 0.000 0.439 72 G N 1.344 110.140 108.800 -0.007 0.000 2.752 72 G HA2 -0.261 3.790 3.960 0.151 0.000 0.234 72 G HA3 -0.261 3.790 3.960 0.151 0.000 0.234 72 G C -0.731 174.154 174.900 -0.026 0.000 1.367 72 G CA 0.372 45.462 45.100 -0.016 0.000 0.879 72 G HN 0.844 nan 8.290 nan 0.000 0.563 73 E N -1.179 119.010 120.200 -0.019 0.000 2.430 73 E HA 0.731 5.172 4.350 0.151 0.000 0.279 73 E C 0.116 176.715 176.600 -0.001 0.000 1.003 73 E CA -0.347 56.049 56.400 -0.007 0.000 0.801 73 E CB 1.541 31.253 29.700 0.020 0.000 1.313 73 E HN 2.231 nan 8.360 nan 0.000 0.459 74 G N 0.537 109.349 108.800 0.020 0.000 2.450 74 G HA2 0.373 4.424 3.960 0.151 0.000 0.273 74 G HA3 0.373 4.424 3.960 0.151 0.000 0.273 74 G C -1.705 173.228 174.900 0.055 0.000 1.221 74 G CA -0.877 44.245 45.100 0.037 0.000 0.900 74 G HN 0.398 nan 8.290 nan 0.000 0.483 75 L N 0.811 122.124 121.223 0.150 0.000 2.346 75 L HA 0.774 5.205 4.340 0.151 0.000 0.276 75 L C -0.145 176.750 176.870 0.040 0.000 1.006 75 L CA -0.808 54.099 54.840 0.111 0.000 0.817 75 L CB 2.041 44.280 42.059 0.300 0.000 1.272 75 L HN 0.813 nan 8.230 nan 0.000 0.421 76 M N 1.607 121.076 119.600 -0.219 0.000 2.326 76 M HA 0.766 5.337 4.480 0.151 0.000 0.306 76 M C -0.670 175.006 176.300 -1.041 0.000 1.054 76 M CA -0.251 54.685 55.300 -0.607 0.000 0.922 76 M CB 2.105 34.529 32.600 -0.294 0.000 1.632 76 M HN 0.471 nan 8.290 nan 0.000 0.436 77 G N 3.562 111.146 108.800 -2.028 0.000 2.437 77 G HA2 0.508 4.559 3.960 0.151 0.000 0.315 77 G HA3 0.508 4.559 3.960 0.151 0.000 0.315 77 G C -1.303 173.042 174.900 -0.925 0.000 1.210 77 G CA -0.771 43.350 45.100 -1.632 0.000 0.943 77 G HN 0.883 nan 8.290 nan 0.000 0.471 78 R N 1.826 122.076 120.500 -0.416 0.000 2.457 78 R HA 0.630 5.061 4.340 0.151 0.000 0.284 78 R C -1.178 175.083 176.300 -0.065 0.000 1.024 78 R CA -0.420 55.554 56.100 -0.210 0.000 1.025 78 R CB 1.542 31.763 30.300 -0.132 0.000 1.063 78 R HN 0.278 nan 8.270 nan 0.000 0.493 79 V N 5.461 125.365 119.914 -0.018 0.000 2.577 79 V HA 0.243 4.453 4.120 0.151 0.000 0.294 79 V C -0.403 175.682 176.094 -0.015 0.000 1.052 79 V CA -0.690 61.623 62.300 0.021 0.000 0.891 79 V CB 1.603 33.473 31.823 0.078 0.000 1.017 79 V HN 0.662 nan 8.190 nan 0.000 0.436 80 V N 3.895 123.792 119.914 -0.028 0.000 3.166 80 V HA 0.841 5.052 4.120 0.151 0.000 0.317 80 V C -2.503 173.551 176.094 -0.065 0.000 1.136 80 V CA -2.461 59.802 62.300 -0.061 0.000 1.035 80 V CB 2.291 34.072 31.823 -0.068 0.000 1.110 80 V HN 0.664 nan 8.190 nan 0.000 0.450 81 P HA 0.313 nan 4.420 nan 0.000 0.276 81 P C 0.437 177.698 177.300 -0.065 0.000 1.230 81 P CA 1.392 64.443 63.100 -0.082 0.000 0.776 81 P CB 0.743 32.382 31.700 -0.101 0.000 0.888 82 G N 1.853 110.622 108.800 -0.050 0.000 2.374 82 G HA2 -0.178 3.873 3.960 0.151 0.000 0.289 82 G HA3 -0.178 3.873 3.960 0.151 0.000 0.289 82 G C -0.037 174.842 174.900 -0.036 0.000 1.004 82 G CA -0.184 44.891 45.100 -0.042 0.000 1.292 82 G HN 0.699 nan 8.290 nan 0.000 0.502 83 c N -0.458 118.126 118.600 -0.026 0.000 3.301 83 c HA 0.865 5.526 4.570 0.151 0.000 0.367 83 c C 1.333 175.418 174.090 -0.009 0.000 1.980 83 c CA 0.019 56.337 56.329 -0.018 0.000 1.349 83 c CB 1.409 43.909 42.510 -0.016 0.000 2.412 83 c HN 1.577 nan 8.230 nan 0.000 0.451 84 A N 1.024 123.842 122.820 -0.003 0.000 3.051 84 A HA 0.327 4.738 4.320 0.151 0.000 0.257 84 A C 0.247 177.833 177.584 0.004 0.000 1.785 84 A CA 0.373 52.408 52.037 -0.003 0.000 1.420 84 A CB -0.910 18.088 19.000 -0.003 0.000 1.063 84 A HN 0.801 nan 8.150 nan 0.000 0.630 141 D N 1.742 122.103 120.400 -0.065 0.000 2.249 141 D HA 0.399 5.129 4.640 0.151 0.000 0.246 141 D C -0.555 175.645 176.300 -0.165 0.000 1.114 141 D CA -0.176 53.784 54.000 -0.066 0.000 0.854 141 D CB 0.907 41.706 40.800 -0.001 0.000 1.132 141 D HN 0.459 nan 8.370 nan 0.000 0.461 142 M N 4.107 123.625 119.600 -0.137 0.000 2.131 142 M HA 0.260 4.831 4.480 0.151 0.000 0.345 142 M C -0.850 175.373 176.300 -0.128 0.000 1.060 142 M CA -0.756 54.432 55.300 -0.187 0.000 1.011 142 M CB 0.734 33.275 32.600 -0.098 0.000 1.328 142 M HN 0.432 nan 8.290 nan 0.000 0.396 143 H N -0.966 118.102 119.070 -0.003 0.000 2.858 143 H HA 0.595 5.241 4.556 0.149 0.000 0.318 143 H C -0.540 174.808 175.328 0.032 0.000 1.419 143 H CA -1.035 55.023 56.048 0.018 0.000 1.373 143 H CB 0.631 30.410 29.762 0.028 0.000 1.915 143 H HN 0.450 nan 8.280 nan 0.000 0.704 144 Q N -0.100 119.877 119.800 0.296 0.000 2.397 144 Q HA 0.081 4.512 4.340 0.151 0.000 0.193 144 Q C -0.184 175.977 176.000 0.267 0.000 1.083 144 Q CA -0.742 55.179 55.803 0.196 0.000 1.108 144 Q CB 0.581 29.393 28.738 0.123 0.000 1.172 144 Q HN 0.710 nan 8.270 nan 0.000 0.617 145 K N -0.099 120.383 120.400 0.137 0.000 2.412 145 K HA 0.195 4.606 4.320 0.151 0.000 0.281 145 K C -1.193 175.453 176.600 0.076 0.000 1.027 145 K CA -0.140 56.215 56.287 0.112 0.000 0.989 145 K CB 0.531 33.061 32.500 0.051 0.000 0.935 145 K HN 0.176 nan 8.250 nan 0.000 0.475 146 V N 4.001 123.977 119.914 0.104 0.000 2.495 146 V HA 0.282 4.493 4.120 0.151 0.000 0.298 146 V C -0.564 175.553 176.094 0.039 0.000 1.031 146 V CA -0.794 61.520 62.300 0.024 0.000 0.871 146 V CB 1.468 33.355 31.823 0.106 0.000 0.988 146 V HN 0.926 nan 8.190 nan 0.000 0.432 147 E N 2.192 122.370 120.200 -0.037 0.000 2.227 147 E HA 0.532 4.972 4.350 0.151 0.000 0.268 147 E C -1.407 175.236 176.600 0.071 0.000 0.907 147 E CA -1.035 55.395 56.400 0.049 0.000 0.786 147 E CB 2.040 31.741 29.700 0.002 0.000 1.191 147 E HN 0.678 nan 8.360 nan 0.000 0.411 148 H N 1.284 120.369 119.070 0.026 0.000 2.646 148 H HA 0.269 4.916 4.556 0.152 0.000 0.325 148 H C -0.130 175.211 175.328 0.022 0.000 1.075 148 H CA -0.137 55.937 56.048 0.042 0.000 1.421 148 H CB 0.258 30.045 29.762 0.042 0.000 1.461 148 H HN 0.352 nan 8.280 nan 0.000 0.525 149 I N 0.703 121.335 120.570 0.102 0.000 2.569 149 I HA 0.758 5.018 4.170 0.151 0.000 0.296 149 I C -0.607 175.527 176.117 0.027 0.000 1.028 149 I CA -1.298 60.034 61.300 0.053 0.000 1.082 149 I CB 2.271 40.302 38.000 0.051 0.000 1.264 149 I HN 0.516 nan 8.210 nan 0.000 0.429 150 R N 1.685 122.172 120.500 -0.022 0.000 2.817 150 R HA 0.547 4.977 4.340 0.151 0.000 0.268 150 R C -0.885 175.336 176.300 -0.131 0.000 1.027 150 R CA -0.897 55.175 56.100 -0.047 0.000 0.928 150 R CB 0.424 30.719 30.300 -0.008 0.000 1.228 150 R HN 0.505 nan 8.270 nan 0.000 0.469 151 T N 0.965 115.444 114.554 -0.124 0.000 2.822 151 T HA 0.314 4.755 4.350 0.151 0.000 0.288 151 T C 1.163 175.728 174.700 -0.226 0.000 0.991 151 T CA 1.802 63.788 62.100 -0.189 0.000 1.176 151 T CB 0.238 69.059 68.868 -0.078 0.000 0.951 151 T HN 0.898 nan 8.240 nan 0.000 0.526 152 G N 3.858 112.360 108.800 -0.498 0.000 2.284 152 G HA2 -0.166 3.885 3.960 0.151 0.000 0.201 152 G HA3 -0.166 3.885 3.960 0.151 0.000 0.201 152 G C -0.213 174.472 174.900 -0.358 0.000 0.998 152 G CA -0.577 44.322 45.100 -0.335 0.000 0.651 152 G HN 0.640 nan 8.290 nan 0.000 0.489 153 D N 2.170 122.342 120.400 -0.380 0.000 2.425 153 D HA 0.492 5.223 4.640 0.151 0.000 0.247 153 D C 0.457 176.623 176.300 -0.224 0.000 1.147 153 D CA 0.872 54.742 54.000 -0.217 0.000 0.879 153 D CB 1.114 41.830 40.800 -0.141 0.000 1.179 153 D HN 0.178 nan 8.370 nan 0.000 0.456 154 T N 2.592 117.134 114.554 -0.019 0.000 2.824 154 T HA 0.610 5.051 4.350 0.151 0.000 0.280 154 T C 0.434 175.182 174.700 0.080 0.000 0.995 154 T CA -0.624 61.542 62.100 0.110 0.000 1.009 154 T CB 0.835 69.812 68.868 0.182 0.000 0.955 154 T HN 0.160 nan 8.240 nan 0.000 0.452 155 I N 2.197 122.828 120.570 0.102 0.000 2.439 155 I HA 0.560 4.821 4.170 0.151 0.000 0.285 155 I C 0.105 176.271 176.117 0.082 0.000 1.021 155 I CA -1.116 60.236 61.300 0.086 0.000 1.091 155 I CB 1.531 39.598 38.000 0.111 0.000 1.242 155 I HN 0.670 nan 8.210 nan 0.000 0.439 156 A N 4.464 127.326 122.820 0.069 0.000 2.310 156 A HA 0.871 5.282 4.320 0.151 0.000 0.299 156 A C -0.180 177.443 177.584 0.065 0.000 1.147 156 A CA -0.222 51.848 52.037 0.054 0.000 0.818 156 A CB 0.717 19.749 19.000 0.054 0.000 1.096 156 A HN 0.656 nan 8.150 nan 0.000 0.495 157 T N 1.732 116.318 114.554 0.053 0.000 2.971 157 T HA 0.414 4.855 4.350 0.151 0.000 0.304 157 T C -0.591 174.159 174.700 0.082 0.000 1.038 157 T CA -0.334 61.824 62.100 0.097 0.000 1.007 157 T CB 0.765 69.712 68.868 0.131 0.000 1.055 157 T HN 0.734 nan 8.240 nan 0.000 0.451 158 H N 2.330 121.429 119.070 0.050 0.000 2.660 158 H HA 0.337 4.984 4.556 0.152 0.000 0.374 158 H C -2.177 173.190 175.328 0.066 0.000 1.291 158 H CA -0.793 55.278 56.048 0.038 0.000 1.437 158 H CB 0.428 30.193 29.762 0.005 0.000 1.509 158 H HN 0.303 nan 8.280 nan 0.000 0.614 159 P HA 0.091 nan 4.420 nan 0.000 0.271 159 P C 0.514 177.905 177.300 0.151 0.000 1.216 159 P CA 0.864 64.068 63.100 0.173 0.000 0.776 159 P CB 0.823 32.593 31.700 0.117 0.000 0.881 160 G N 0.941 109.851 108.800 0.183 0.000 2.176 160 G HA2 -0.207 3.844 3.960 0.151 0.000 0.253 160 G HA3 -0.207 3.844 3.960 0.151 0.000 0.253 160 G C -0.002 174.804 174.900 -0.157 0.000 0.979 160 G CA -0.166 44.933 45.100 -0.001 0.000 0.641 160 G HN 0.533 nan 8.290 nan 0.000 0.530 161 V N 1.795 121.727 119.914 0.031 0.000 2.461 161 V HA 0.655 4.866 4.120 0.151 0.000 0.275 161 V C 1.018 177.165 176.094 0.089 0.000 1.047 161 V CA -0.063 62.243 62.300 0.010 0.000 0.955 161 V CB 1.135 32.997 31.823 0.066 0.000 0.988 161 V HN 1.013 nan 8.190 nan 0.000 0.471 162 A N 5.253 128.096 122.820 0.038 0.000 2.371 162 A HA 0.634 5.045 4.320 0.151 0.000 0.257 162 A C -0.138 177.500 177.584 0.090 0.000 1.089 162 A CA -0.168 51.953 52.037 0.141 0.000 0.794 162 A CB 0.597 19.682 19.000 0.143 0.000 1.029 162 A HN 0.831 nan 8.150 nan 0.000 0.488 163 Q N 1.032 120.896 119.800 0.107 0.000 2.320 163 Q HA 0.464 4.895 4.340 0.151 0.000 0.272 163 Q C -1.655 174.332 176.000 -0.021 0.000 1.023 163 Q CA -0.593 55.151 55.803 -0.097 0.000 0.855 163 Q CB 1.798 30.455 28.738 -0.134 0.000 1.367 163 Q HN 0.912 nan 8.270 nan 0.000 0.406 164 W N 2.930 124.079 121.300 -0.252 0.000 2.799 164 W HA 0.759 5.511 4.660 0.154 0.000 0.349 164 W C -1.797 174.471 176.519 -0.418 0.000 1.100 164 W CA -0.948 56.326 57.345 -0.118 0.000 1.174 164 W CB 0.595 30.057 29.460 0.004 0.000 1.427 164 W HN 0.494 nan 8.180 nan 0.000 0.547 165 F N 1.443 121.683 119.950 0.484 0.000 2.577 165 F HA 0.521 5.139 4.527 0.153 0.000 0.318 165 F C -1.098 174.964 175.800 0.436 0.000 1.065 165 F CA -1.304 56.866 58.000 0.283 0.000 0.929 165 F CB 2.160 41.206 39.000 0.076 0.000 1.237 165 F HN 0.331 nan 8.300 nan 0.000 0.468 166 Y N 1.977 122.518 120.300 0.401 0.000 2.457 166 Y HA 0.493 5.134 4.550 0.152 0.000 0.343 166 Y C -1.387 174.566 175.900 0.089 0.000 0.994 166 Y CA -1.128 57.062 58.100 0.150 0.000 1.031 166 Y CB 1.580 40.041 38.460 0.001 0.000 1.246 166 Y HN 0.615 nan 8.280 nan 0.000 0.449 167 N N 3.797 122.023 118.700 -0.790 0.000 2.476 167 N HA 0.199 5.030 4.740 0.151 0.000 0.257 167 N C -0.382 174.601 175.510 -0.878 0.000 0.970 167 N CA -0.588 52.114 53.050 -0.581 0.000 0.938 167 N CB 1.042 39.346 38.487 -0.305 0.000 1.144 167 N HN 0.743 nan 8.380 nan 0.000 0.500 168 D N 1.408 121.553 120.400 -0.426 0.000 2.249 168 D HA 0.101 4.832 4.640 0.151 0.000 0.205 168 D C 1.125 177.390 176.300 -0.058 0.000 0.962 168 D CA 0.087 54.027 54.000 -0.100 0.000 0.860 168 D CB -0.715 40.215 40.800 0.216 0.000 0.955 168 D HN 0.490 nan 8.370 nan 0.000 0.505 169 G N 0.017 108.778 108.800 -0.066 0.000 2.690 169 G HA2 0.014 4.065 3.960 0.151 0.000 0.239 169 G HA3 0.014 4.065 3.960 0.151 0.000 0.239 169 G C 0.328 175.206 174.900 -0.037 0.000 1.233 169 G CA -0.491 44.591 45.100 -0.029 0.000 0.847 169 G HN 0.088 nan 8.290 nan 0.000 0.588 170 N N -1.089 117.604 118.700 -0.013 0.000 2.336 170 N HA 0.125 4.956 4.740 0.151 0.000 0.189 170 N C 0.610 176.114 175.510 -0.011 0.000 1.113 170 N CA 0.188 53.232 53.050 -0.011 0.000 0.858 170 N CB 0.414 38.903 38.487 0.003 0.000 0.970 170 N HN 0.749 nan 8.380 nan 0.000 0.471 171 Q N -0.254 119.538 119.800 -0.013 0.000 2.387 171 Q HA 0.594 5.024 4.340 0.151 0.000 0.273 171 Q C -3.041 172.948 176.000 -0.019 0.000 1.089 171 Q CA -2.333 53.465 55.803 -0.008 0.000 0.824 171 Q CB 1.894 30.634 28.738 0.003 0.000 1.367 171 Q HN -0.172 nan 8.270 nan 0.000 0.443 172 P HA 0.047 nan 4.420 nan 0.000 0.271 172 P C -1.232 176.056 177.300 -0.019 0.000 1.216 172 P CA -0.415 62.676 63.100 -0.015 0.000 0.771 172 P CB 0.397 32.100 31.700 0.006 0.000 0.864 173 L N 5.459 126.659 121.223 -0.039 0.000 2.260 173 L HA 0.297 4.727 4.340 0.151 0.000 0.289 173 L C -0.934 175.910 176.870 -0.044 0.000 1.057 173 L CA -0.143 54.667 54.840 -0.050 0.000 0.811 173 L CB 0.500 42.517 42.059 -0.071 0.000 1.184 173 L HN 0.051 nan 8.230 nan 0.000 0.429 174 V N 7.467 127.359 119.914 -0.036 0.000 2.313 174 V HA 0.424 4.635 4.120 0.151 0.000 0.278 174 V C 0.233 176.278 176.094 -0.082 0.000 1.017 174 V CA -0.382 61.906 62.300 -0.021 0.000 0.823 174 V CB 0.933 32.785 31.823 0.048 0.000 1.010 174 V HN 0.608 nan 8.190 nan 0.000 0.443 175 I N 4.940 125.414 120.570 -0.160 0.000 2.377 175 I HA 0.530 4.790 4.170 0.151 0.000 0.293 175 I C -0.447 175.448 176.117 -0.370 0.000 0.987 175 I CA -0.752 60.379 61.300 -0.282 0.000 1.185 175 I CB 2.036 39.746 38.000 -0.484 0.000 1.341 175 I HN 0.313 nan 8.210 nan 0.000 0.455 176 V N 5.534 125.244 119.914 -0.340 0.000 2.540 176 V HA 0.578 4.789 4.120 0.151 0.000 0.302 176 V C -0.543 175.176 176.094 -0.625 0.000 1.035 176 V CA 0.033 62.001 62.300 -0.553 0.000 0.873 176 V CB 2.184 33.693 31.823 -0.523 0.000 0.992 176 V HN 0.823 nan 8.190 nan 0.000 0.428 177 S N 3.988 119.027 115.700 -1.101 0.000 2.548 177 S HA 0.550 5.111 4.470 0.151 0.000 0.276 177 S C -1.023 172.821 174.600 -1.261 0.000 1.129 177 S CA -0.433 57.163 58.200 -1.006 0.000 0.931 177 S CB 1.919 64.646 63.200 -0.789 0.000 1.068 177 S HN 0.791 nan 8.310 nan 0.000 0.480 178 V N 4.766 123.997 119.914 -1.138 0.000 2.427 178 V HA 0.613 4.824 4.120 0.151 0.000 0.286 178 V C -1.323 174.431 176.094 -0.566 0.000 1.034 178 V CA -0.650 61.193 62.300 -0.761 0.000 0.893 178 V CB 0.795 32.184 31.823 -0.722 0.000 0.982 178 V HN 0.752 nan 8.190 nan 0.000 0.452 179 L N 5.925 126.888 121.223 -0.433 0.000 2.282 179 L HA 0.518 4.949 4.340 0.151 0.000 0.288 179 L C -0.045 176.689 176.870 -0.227 0.000 1.033 179 L CA -0.331 54.293 54.840 -0.360 0.000 0.807 179 L CB 1.283 43.099 42.059 -0.405 0.000 1.209 179 L HN 0.526 nan 8.230 nan 0.000 0.423 180 D N 2.737 123.030 120.400 -0.179 0.000 2.402 180 D HA 0.140 4.871 4.640 0.151 0.000 0.235 180 D C 0.626 176.879 176.300 -0.078 0.000 1.226 180 D CA -0.170 53.762 54.000 -0.114 0.000 0.918 180 D CB 1.099 41.837 40.800 -0.103 0.000 1.043 180 D HN 0.274 nan 8.370 nan 0.000 0.506 181 L N 3.264 124.452 121.223 -0.059 0.000 2.179 181 L HA 0.109 4.540 4.340 0.151 0.000 0.208 181 L C 2.191 179.061 176.870 -0.001 0.000 1.096 181 L CA 1.044 55.867 54.840 -0.028 0.000 0.779 181 L CB -0.859 41.190 42.059 -0.016 0.000 0.922 181 L HN 0.488 nan 8.230 nan 0.000 0.443 182 A N -1.890 120.933 122.820 0.005 0.000 2.195 182 A HA 0.091 4.502 4.320 0.151 0.000 0.210 182 A C 1.456 179.061 177.584 0.035 0.000 1.165 182 A CA 0.335 52.388 52.037 0.027 0.000 0.806 182 A CB -0.276 18.746 19.000 0.037 0.000 0.847 182 A HN 0.297 nan 8.150 nan 0.000 0.482 183 S N 0.081 115.786 115.700 0.009 0.000 2.584 183 S HA 0.063 4.623 4.470 0.151 0.000 0.270 183 S C 1.548 176.153 174.600 0.007 0.000 1.346 183 S CA 0.257 58.459 58.200 0.003 0.000 1.018 183 S CB 0.156 63.311 63.200 -0.075 0.000 0.899 183 S HN 0.673 nan 8.310 nan 0.000 0.542 184 H N 2.723 121.813 119.070 0.034 0.000 2.489 184 H HA -0.072 4.575 4.556 0.151 0.000 0.293 184 H C 1.454 176.809 175.328 0.046 0.000 1.066 184 H CA 1.631 57.703 56.048 0.040 0.000 1.305 184 H CB -0.334 29.454 29.762 0.043 0.000 1.386 184 H HN 0.766 nan 8.280 nan 0.000 0.551 185 Q N 0.864 120.415 119.800 -0.416 0.000 2.119 185 Q HA -0.105 4.326 4.340 0.151 0.000 0.201 185 Q C 0.773 176.739 176.000 -0.056 0.000 0.972 185 Q CA 0.662 56.320 55.803 -0.242 0.000 0.847 185 Q CB -0.094 28.493 28.738 -0.251 0.000 0.903 185 Q HN 0.280 nan 8.270 nan 0.000 0.433 186 N N 1.696 120.373 118.700 -0.038 0.000 2.427 186 N HA -0.076 4.755 4.740 0.151 0.000 0.269 186 N C -0.600 174.936 175.510 0.042 0.000 1.235 186 N CA 0.577 53.639 53.050 0.019 0.000 0.934 186 N CB 0.642 39.138 38.487 0.015 0.000 1.121 186 N HN 0.098 nan 8.380 nan 0.000 0.480 187 Q N 3.072 122.908 119.800 0.060 0.000 2.241 187 Q HA 0.243 4.674 4.340 0.151 0.000 0.296 187 Q C -0.240 175.802 176.000 0.070 0.000 0.889 187 Q CA -0.248 55.594 55.803 0.065 0.000 1.089 187 Q CB 0.361 29.138 28.738 0.065 0.000 1.195 187 Q HN 0.561 nan 8.270 nan 0.000 0.451 188 L N -1.106 120.161 121.223 0.073 0.000 3.112 188 L HA 0.462 4.893 4.340 0.151 0.000 0.166 188 L C -0.515 176.391 176.870 0.059 0.000 1.170 188 L CA 0.777 55.664 54.840 0.077 0.000 0.854 188 L CB 0.746 42.871 42.059 0.111 0.000 1.424 188 L HN 0.003 nan 8.230 nan 0.000 0.542 189 D N -2.312 118.122 120.400 0.057 0.000 2.654 189 D HA 0.360 5.091 4.640 0.151 0.000 0.231 189 D C -0.601 175.728 176.300 0.049 0.000 1.239 189 D CA -0.466 53.564 54.000 0.049 0.000 0.790 189 D CB 1.827 42.660 40.800 0.056 0.000 1.480 189 D HN -0.253 nan 8.370 nan 0.000 0.442 190 R N 1.327 121.860 120.500 0.054 0.000 4.739 190 R HA 0.328 4.759 4.340 0.151 0.000 0.203 190 R C -0.669 175.716 176.300 0.141 0.000 2.125 190 R CA 0.093 56.241 56.100 0.081 0.000 1.743 190 R CB -0.803 29.539 30.300 0.070 0.000 1.271 190 R HN 0.168 nan 8.270 nan 0.000 0.746 191 N N 0.014 118.752 118.700 0.064 0.000 2.260 191 N HA 0.263 5.093 4.740 0.151 0.000 0.293 191 N C -2.918 172.563 175.510 -0.049 0.000 1.058 191 N CA -1.748 51.300 53.050 -0.003 0.000 0.824 191 N CB 2.574 41.112 38.487 0.086 0.000 1.551 191 N HN -0.117 nan 8.380 nan 0.000 0.475 192 P HA 0.198 nan 4.420 nan 0.000 0.274 192 P C -0.723 176.700 177.300 0.205 0.000 1.291 192 P CA -0.038 63.030 63.100 -0.052 0.000 0.815 192 P CB 0.288 31.861 31.700 -0.211 0.000 0.897 193 R N 5.278 125.905 120.500 0.212 0.000 2.247 193 R HA 0.385 4.815 4.340 0.151 0.000 0.329 193 R C -2.428 174.002 176.300 0.215 0.000 1.014 193 R CA -1.989 54.231 56.100 0.201 0.000 0.907 193 R CB 0.765 31.109 30.300 0.073 0.000 1.146 193 R HN 0.338 nan 8.270 nan 0.000 0.499 194 P HA 0.073 nan 4.420 nan 0.000 0.275 194 P C -0.865 175.998 177.300 -0.728 0.000 1.227 194 P CA -0.041 62.886 63.100 -0.288 0.000 0.781 194 P CB 0.477 31.891 31.700 -0.476 0.000 0.906 195 F N 2.226 121.593 119.950 -0.972 0.000 2.366 195 F HA 0.313 4.929 4.527 0.149 0.000 0.366 195 F C -0.152 175.207 175.800 -0.735 0.000 1.096 195 F CA -0.500 56.940 58.000 -0.933 0.000 1.060 195 F CB 0.665 38.706 39.000 -1.598 0.000 1.282 195 F HN 0.227 nan 8.300 nan 0.000 0.450 196 Y N 4.351 124.579 120.300 -0.120 0.000 2.404 196 Y HA 0.158 4.797 4.550 0.149 0.000 0.344 196 Y C 0.829 176.747 175.900 0.030 0.000 0.995 196 Y CA -0.823 57.240 58.100 -0.061 0.000 1.201 196 Y CB 0.531 38.950 38.460 -0.068 0.000 1.151 196 Y HN 0.459 nan 8.280 nan 0.000 0.517 197 L N 2.398 123.760 121.223 0.231 0.000 2.109 197 L HA -0.088 4.343 4.340 0.151 0.000 0.207 197 L C 1.910 178.857 176.870 0.128 0.000 1.086 197 L CA 1.868 56.832 54.840 0.207 0.000 0.760 197 L CB -1.151 41.034 42.059 0.210 0.000 0.910 197 L HN 0.806 nan 8.230 nan 0.000 0.437 198 A N -1.385 121.478 122.820 0.071 0.000 2.011 198 A HA 0.478 4.889 4.320 0.151 0.000 0.204 198 A C 1.446 179.002 177.584 -0.047 0.000 1.520 198 A CA 0.462 52.496 52.037 -0.004 0.000 0.819 198 A CB -1.193 17.777 19.000 -0.050 0.000 1.087 198 A HN 0.291 nan 8.150 nan 0.000 0.526 199 G N 0.376 109.098 108.800 -0.130 0.000 2.562 199 G HA2 0.319 4.370 3.960 0.151 0.000 0.233 199 G HA3 0.319 4.370 3.960 0.151 0.000 0.233 199 G C -0.359 174.441 174.900 -0.166 0.000 1.266 199 G CA 0.311 45.274 45.100 -0.229 0.000 0.852 199 G HN 0.518 nan 8.290 nan 0.000 0.581 200 N N -0.426 118.186 118.700 -0.145 0.000 2.354 200 N HA 0.303 5.134 4.740 0.151 0.000 0.287 200 N C -0.947 174.507 175.510 -0.092 0.000 1.016 200 N CA -0.828 52.175 53.050 -0.078 0.000 0.871 200 N CB 1.424 39.886 38.487 -0.041 0.000 1.299 200 N HN 0.417 nan 8.380 nan 0.000 0.482 201 N N 4.668 123.342 118.700 -0.043 0.000 2.696 201 N HA 0.459 5.290 4.740 0.151 0.000 0.246 201 N C -2.262 173.272 175.510 0.040 0.000 1.057 201 N CA -2.127 50.916 53.050 -0.012 0.000 0.867 201 N CB 1.597 40.102 38.487 0.030 0.000 1.141 201 N HN 0.370 nan 8.380 nan 0.000 0.517 202 P HA -0.179 nan 4.420 nan 0.000 0.215 202 P C 0.918 178.242 177.300 0.039 0.000 1.157 202 P CA 1.406 64.520 63.100 0.023 0.000 0.868 202 P CB 0.267 31.974 31.700 0.012 0.000 0.788 203 Q N -0.765 119.070 119.800 0.059 0.000 2.217 203 Q HA -0.047 4.384 4.340 0.151 0.000 0.209 203 Q C 1.253 177.296 176.000 0.073 0.000 0.988 203 Q CA 1.208 57.056 55.803 0.075 0.000 0.878 203 Q CB -0.697 28.108 28.738 0.112 0.000 0.909 203 Q HN 0.304 nan 8.270 nan 0.000 0.424 204 G N 0.461 109.318 108.800 0.095 0.000 2.615 204 G HA2 -0.307 3.744 3.960 0.151 0.000 0.218 204 G HA3 -0.307 3.744 3.960 0.151 0.000 0.218 204 G C -0.872 174.024 174.900 -0.008 0.000 1.339 204 G CA -0.447 44.678 45.100 0.041 0.000 0.884 204 G HN 0.275 nan 8.290 nan 0.000 0.559 205 Q N 0.638 120.240 119.800 -0.330 0.000 3.027 205 Q HA 0.350 4.781 4.340 0.151 0.000 0.260 205 Q C 1.819 177.327 176.000 -0.820 0.000 1.379 205 Q CA 0.227 55.393 55.803 -1.061 0.000 1.038 205 Q CB 0.514 28.668 28.738 -0.972 0.000 1.578 205 Q HN 1.134 nan 8.270 nan 0.000 0.571 206 V N -1.949 117.723 119.914 -0.402 0.000 3.129 206 V HA -0.078 4.133 4.120 0.151 0.000 0.259 206 V C 1.312 177.097 176.094 -0.516 0.000 1.116 206 V CA 0.574 62.711 62.300 -0.272 0.000 1.127 206 V CB -0.766 31.030 31.823 -0.044 0.000 0.742 206 V HN 0.802 nan 8.190 nan 0.000 0.474 207 W N 0.418 121.485 121.300 -0.389 0.000 2.770 207 W HA 0.473 5.223 4.660 0.149 0.000 0.256 207 W C 0.632 177.197 176.519 0.078 0.000 1.291 207 W CA -0.579 56.611 57.345 -0.258 0.000 1.396 207 W CB -0.457 28.986 29.460 -0.028 0.000 1.114 207 W HN 0.102 nan 8.180 nan 0.000 0.637 208 I N 2.037 122.289 120.570 -0.530 0.000 2.437 208 I HA 0.069 4.330 4.170 0.151 0.000 0.298 208 I C 0.942 176.982 176.117 -0.128 0.000 0.984 208 I CA -0.606 60.550 61.300 -0.240 0.000 1.214 208 I CB 1.771 39.493 38.000 -0.465 0.000 1.365 208 I HN -0.014 nan 8.210 nan 0.000 0.469 209 E N 4.425 124.627 120.200 0.003 0.000 2.303 209 E HA 0.231 4.672 4.350 0.151 0.000 0.211 209 E C 0.103 176.648 176.600 -0.091 0.000 1.223 209 E CA -0.227 56.129 56.400 -0.072 0.000 1.344 209 E CB -0.007 29.588 29.700 -0.175 0.000 1.299 209 E HN 0.872 nan 8.360 nan 0.000 0.441 210 G N 1.081 109.815 108.800 -0.110 0.000 3.870 210 G HA2 0.023 4.074 3.960 0.151 0.000 0.239 210 G HA3 0.023 4.074 3.960 0.151 0.000 0.239 210 G C -0.118 174.717 174.900 -0.107 0.000 3.909 210 G CA -0.649 44.394 45.100 -0.096 0.000 0.525 210 G HN 0.177 nan 8.290 nan 0.000 0.243 211 R N 0.466 120.890 120.500 -0.127 0.000 2.549 211 R HA 0.275 4.706 4.340 0.151 0.000 0.361 211 R C 0.352 176.597 176.300 -0.092 0.000 0.969 211 R CA -0.111 55.919 56.100 -0.116 0.000 1.158 211 R CB 0.200 30.408 30.300 -0.154 0.000 1.456 211 R HN 0.493 nan 8.270 nan 0.000 0.540 212 E N 1.503 121.654 120.200 -0.081 0.000 2.291 212 E HA -0.282 4.159 4.350 0.151 0.000 0.181 212 E C -0.879 175.693 176.600 -0.047 0.000 1.480 212 E CA 0.703 57.069 56.400 -0.056 0.000 0.674 212 E CB -1.018 28.655 29.700 -0.044 0.000 1.108 212 E HN 0.399 nan 8.360 nan 0.000 0.357 213 Q N -1.496 118.276 119.800 -0.047 0.000 2.457 213 Q HA -0.283 4.148 4.340 0.151 0.000 0.283 213 Q C -0.320 175.663 176.000 -0.028 0.000 1.234 213 Q CA 1.104 56.890 55.803 -0.028 0.000 0.877 213 Q CB -0.647 28.083 28.738 -0.013 0.000 1.250 213 Q HN 0.546 nan 8.270 nan 0.000 0.481 214 Q N 0.126 119.900 119.800 -0.043 0.000 2.245 214 Q HA 0.422 4.853 4.340 0.151 0.000 0.256 214 Q C -2.224 173.758 176.000 -0.030 0.000 0.942 214 Q CA -2.050 53.730 55.803 -0.037 0.000 0.896 214 Q CB 1.435 30.144 28.738 -0.049 0.000 1.272 214 Q HN 0.016 nan 8.270 nan 0.000 0.442 215 P HA -0.023 nan 4.420 nan 0.000 0.273 215 P C -1.156 176.147 177.300 0.005 0.000 1.250 215 P CA -0.165 62.937 63.100 0.004 0.000 0.793 215 P CB 0.473 32.176 31.700 0.004 0.000 1.011 216 Q N 1.109 120.933 119.800 0.040 0.000 2.523 216 Q HA 0.148 4.579 4.340 0.151 0.000 0.251 216 Q C -0.485 175.562 176.000 0.078 0.000 1.033 216 Q CA -0.776 55.066 55.803 0.065 0.000 0.746 216 Q CB 0.509 29.340 28.738 0.155 0.000 1.189 216 Q HN 0.269 nan 8.270 nan 0.000 0.508 217 K N 1.600 122.026 120.400 0.043 0.000 2.219 217 K HA 0.138 4.549 4.320 0.151 0.000 0.258 217 K C 0.214 176.861 176.600 0.078 0.000 1.008 217 K CA -0.565 55.749 56.287 0.045 0.000 0.928 217 K CB 0.305 32.821 32.500 0.025 0.000 0.983 217 K HN 0.535 nan 8.250 nan 0.000 0.484 218 N N 0.362 119.111 118.700 0.082 0.000 2.297 218 N HA -0.079 4.752 4.740 0.151 0.000 0.232 218 N C 0.908 176.492 175.510 0.122 0.000 1.311 218 N CA -0.102 53.021 53.050 0.122 0.000 0.897 218 N CB 0.302 38.849 38.487 0.100 0.000 1.137 218 N HN 0.633 nan 8.380 nan 0.000 0.449 219 I N -0.656 120.015 120.570 0.168 0.000 2.493 219 I HA -0.176 4.085 4.170 0.151 0.000 0.254 219 I C 1.223 177.486 176.117 0.244 0.000 1.160 219 I CA 0.763 62.180 61.300 0.196 0.000 1.445 219 I CB -0.240 37.934 38.000 0.289 0.000 1.086 219 I HN 0.432 nan 8.210 nan 0.000 0.433 220 L N 0.386 121.767 121.223 0.263 0.000 2.291 220 L HA -0.138 4.293 4.340 0.151 0.000 0.214 220 L C 2.149 179.183 176.870 0.273 0.000 1.120 220 L CA 1.357 56.403 54.840 0.342 0.000 0.799 220 L CB -1.477 40.733 42.059 0.250 0.000 0.925 220 L HN 0.329 nan 8.230 nan 0.000 0.446 221 N N 0.189 118.980 118.700 0.152 0.000 2.381 221 N HA -0.131 4.700 4.740 0.151 0.000 0.182 221 N C 1.682 177.227 175.510 0.059 0.000 1.025 221 N CA 1.115 54.223 53.050 0.096 0.000 0.888 221 N CB 0.181 38.702 38.487 0.056 0.000 0.965 221 N HN 0.392 nan 8.380 nan 0.000 0.438 222 G N -0.787 108.009 108.800 -0.007 0.000 2.744 222 G HA2 0.031 4.081 3.960 0.151 0.000 0.211 222 G HA3 0.031 4.081 3.960 0.151 0.000 0.211 222 G C 0.146 174.916 174.900 -0.216 0.000 1.143 222 G CA -0.136 44.875 45.100 -0.149 0.000 0.788 222 G HN 0.122 nan 8.290 nan 0.000 0.534 223 F N 1.166 121.151 119.950 0.059 0.000 2.399 223 F HA 0.410 5.044 4.527 0.178 0.000 0.328 223 F C 1.237 177.065 175.800 0.047 0.000 1.084 223 F CA -1.080 56.952 58.000 0.053 0.000 1.053 223 F CB 1.164 40.204 39.000 0.066 0.000 1.209 223 F HN -0.095 nan 8.300 nan 0.000 0.502 224 T N -0.164 114.544 114.554 0.257 0.000 2.932 224 T HA 0.110 4.551 4.350 0.151 0.000 0.312 224 T C -2.072 172.716 174.700 0.147 0.000 1.071 224 T CA -1.181 61.010 62.100 0.151 0.000 1.128 224 T CB 0.955 69.889 68.868 0.110 0.000 0.984 224 T HN 0.312 nan 8.240 nan 0.000 0.549 225 P HA -0.053 nan 4.420 nan 0.000 0.221 225 P C 1.534 178.879 177.300 0.075 0.000 1.150 225 P CA 0.668 63.823 63.100 0.091 0.000 0.800 225 P CB 0.077 31.815 31.700 0.064 0.000 0.787 226 E N -0.486 119.750 120.200 0.060 0.000 2.274 226 E HA -0.046 4.395 4.350 0.151 0.000 0.194 226 E C 1.826 178.444 176.600 0.030 0.000 0.996 226 E CA 0.786 57.211 56.400 0.042 0.000 0.840 226 E CB -1.206 28.514 29.700 0.033 0.000 0.772 226 E HN 0.132 nan 8.360 nan 0.000 0.491 227 V N 1.089 121.024 119.914 0.035 0.000 2.407 227 V HA -0.169 4.042 4.120 0.151 0.000 0.245 227 V C 2.273 178.330 176.094 -0.062 0.000 1.041 227 V CA 0.857 63.148 62.300 -0.015 0.000 1.040 227 V CB -0.346 31.476 31.823 -0.002 0.000 0.671 227 V HN 0.124 nan 8.190 nan 0.000 0.455 228 L N 0.507 121.730 121.223 0.001 0.000 2.079 228 L HA -0.128 4.303 4.340 0.151 0.000 0.210 228 L C 2.580 179.534 176.870 0.140 0.000 1.081 228 L CA 2.220 57.112 54.840 0.087 0.000 0.752 228 L CB -1.305 40.883 42.059 0.216 0.000 0.896 228 L HN 0.304 nan 8.230 nan 0.000 0.433 229 A N -0.406 122.466 122.820 0.086 0.000 1.858 229 A HA -0.217 4.194 4.320 0.151 0.000 0.216 229 A C 2.173 179.781 177.584 0.040 0.000 1.190 229 A CA 1.680 53.761 52.037 0.074 0.000 0.617 229 A CB -0.421 18.607 19.000 0.046 0.000 0.827 229 A HN 0.433 nan 8.150 nan 0.000 0.443 230 K N -0.207 120.192 120.400 -0.002 0.000 2.504 230 K HA 0.134 4.545 4.320 0.151 0.000 0.195 230 K C 1.796 178.350 176.600 -0.076 0.000 1.036 230 K CA 0.755 57.024 56.287 -0.030 0.000 0.984 230 K CB -0.130 32.350 32.500 -0.034 0.000 0.788 230 K HN 0.453 nan 8.250 nan 0.000 0.488 231 A N 0.364 123.108 122.820 -0.127 0.000 1.973 231 A HA 0.110 4.521 4.320 0.151 0.000 0.210 231 A C 1.473 178.849 177.584 -0.346 0.000 1.200 231 A CA 0.309 52.173 52.037 -0.287 0.000 0.707 231 A CB -0.114 18.611 19.000 -0.460 0.000 0.862 231 A HN 0.135 nan 8.150 nan 0.000 0.461 232 F N -0.329 119.583 119.950 -0.064 0.000 2.754 232 F HA 0.222 4.729 4.527 -0.033 0.000 0.297 232 F C 0.486 176.263 175.800 -0.038 0.000 1.122 232 F CA 0.530 58.501 58.000 -0.050 0.000 1.400 232 F CB 0.543 39.517 39.000 -0.043 0.000 1.117 232 F HN 0.001 nan 8.300 nan 0.000 0.587 233 K N 0.918 121.382 120.400 0.108 0.000 3.200 233 K HA -0.185 4.226 4.320 0.151 0.000 0.272 233 K C -0.386 176.255 176.600 0.067 0.000 1.150 233 K CA 0.784 57.106 56.287 0.058 0.000 0.801 233 K CB -2.669 29.851 32.500 0.034 0.000 1.269 233 K HN 0.570 nan 8.250 nan 0.000 0.500 234 I N -4.104 116.518 120.570 0.087 0.000 3.206 234 I HA 0.505 4.766 4.170 0.151 0.000 0.313 234 I C 0.443 176.582 176.117 0.037 0.000 1.103 234 I CA -1.140 60.192 61.300 0.053 0.000 0.985 234 I CB 1.751 39.776 38.000 0.041 0.000 1.240 234 I HN -0.065 nan 8.210 nan 0.000 0.464 235 D N 1.135 121.545 120.400 0.017 0.000 2.368 235 D HA 0.069 4.800 4.640 0.151 0.000 0.240 235 D C 0.978 177.288 176.300 0.018 0.000 1.169 235 D CA 0.039 54.047 54.000 0.013 0.000 0.906 235 D CB 1.990 42.791 40.800 0.003 0.000 1.187 235 D HN 0.454 nan 8.370 nan 0.000 0.435 236 V N 3.313 123.237 119.914 0.018 0.000 2.515 236 V HA -0.192 4.019 4.120 0.151 0.000 0.250 236 V C 2.444 178.547 176.094 0.016 0.000 1.058 236 V CA 1.487 63.801 62.300 0.022 0.000 1.064 236 V CB -0.352 31.483 31.823 0.021 0.000 0.675 236 V HN 0.445 nan 8.190 nan 0.000 0.461 237 R N -0.164 120.341 120.500 0.007 0.000 2.115 237 R HA -0.057 4.374 4.340 0.151 0.000 0.226 237 R C 2.304 178.599 176.300 -0.007 0.000 1.100 237 R CA 1.532 57.633 56.100 0.001 0.000 0.980 237 R CB -0.888 29.411 30.300 -0.002 0.000 0.875 237 R HN 0.501 nan 8.270 nan 0.000 0.445 238 T N -0.093 114.453 114.554 -0.012 0.000 2.857 238 T HA -0.014 4.427 4.350 0.151 0.000 0.266 238 T C 1.789 176.465 174.700 -0.040 0.000 1.048 238 T CA 1.161 63.242 62.100 -0.031 0.000 1.139 238 T CB -0.222 68.623 68.868 -0.038 0.000 0.874 238 T HN 0.321 nan 8.240 nan 0.000 0.455 239 A N 2.288 125.101 122.820 -0.012 0.000 1.877 239 A HA -0.187 4.223 4.320 0.151 0.000 0.216 239 A C 2.266 179.857 177.584 0.012 0.000 1.186 239 A CA 1.798 53.839 52.037 0.007 0.000 0.620 239 A CB -0.760 18.279 19.000 0.066 0.000 0.822 239 A HN 0.701 nan 8.150 nan 0.000 0.443 240 Q N -0.748 119.063 119.800 0.018 0.000 2.488 240 Q HA -0.094 4.336 4.340 0.151 0.000 0.211 240 Q C 1.611 177.615 176.000 0.005 0.000 0.967 240 Q CA 1.149 56.965 55.803 0.023 0.000 0.926 240 Q CB -0.225 28.527 28.738 0.024 0.000 0.992 240 Q HN 0.741 nan 8.270 nan 0.000 0.506 241 Q N 0.557 120.349 119.800 -0.014 0.000 2.187 241 Q HA 0.028 4.459 4.340 0.151 0.000 0.199 241 Q C 1.883 177.864 176.000 -0.033 0.000 0.957 241 Q CA 0.797 56.584 55.803 -0.026 0.000 0.857 241 Q CB 0.136 28.850 28.738 -0.039 0.000 0.929 241 Q HN 0.493 nan 8.270 nan 0.000 0.453 242 L N 0.513 121.709 121.223 -0.044 0.000 2.551 242 L HA -0.117 4.314 4.340 0.151 0.000 0.228 242 L C 1.805 178.674 176.870 -0.002 0.000 1.153 242 L CA 0.645 55.454 54.840 -0.052 0.000 0.851 242 L CB -0.155 41.841 42.059 -0.105 0.000 0.959 242 L HN 0.156 nan 8.230 nan 0.000 0.451 243 Q N -0.031 119.779 119.800 0.016 0.000 2.403 243 Q HA 0.024 4.455 4.340 0.151 0.000 0.203 243 Q C 0.100 176.112 176.000 0.021 0.000 0.932 243 Q CA -0.141 55.686 55.803 0.040 0.000 0.945 243 Q CB 0.067 28.836 28.738 0.052 0.000 1.045 243 Q HN 0.473 nan 8.270 nan 0.000 0.511 244 N N 2.102 120.802 118.700 0.000 0.000 2.701 244 N HA -0.212 4.619 4.740 0.151 0.000 0.252 244 N C -0.995 174.512 175.510 -0.006 0.000 1.002 244 N CA -0.039 53.004 53.050 -0.011 0.000 0.758 244 N CB -0.426 38.047 38.487 -0.023 0.000 0.937 244 N HN 0.378 nan 8.380 nan 0.000 0.538 245 Q N 0.761 120.562 119.800 0.002 0.000 2.264 245 Q HA -0.113 4.318 4.340 0.151 0.000 0.296 245 Q C 0.483 176.481 176.000 -0.004 0.000 1.103 245 Q CA 0.555 56.360 55.803 0.003 0.000 0.967 245 Q CB 0.253 28.995 28.738 0.007 0.000 1.090 245 Q HN 0.332 nan 8.270 nan 0.000 0.379 246 Q N -0.346 119.452 119.800 -0.004 0.000 2.494 246 Q HA -0.218 4.213 4.340 0.151 0.000 0.266 246 Q C -0.490 175.503 176.000 -0.012 0.000 1.053 246 Q CA 1.044 56.844 55.803 -0.006 0.000 1.029 246 Q CB -0.926 27.810 28.738 -0.004 0.000 1.423 246 Q HN 0.650 nan 8.270 nan 0.000 0.516 247 D N 0.074 120.463 120.400 -0.017 0.000 2.417 247 D HA 0.026 4.757 4.640 0.151 0.000 0.250 247 D C 0.550 176.832 176.300 -0.028 0.000 1.166 247 D CA 0.486 54.471 54.000 -0.026 0.000 0.881 247 D CB 0.484 41.262 40.800 -0.036 0.000 1.164 247 D HN 0.340 nan 8.370 nan 0.000 0.467 248 N N 2.741 121.426 118.700 -0.026 0.000 2.416 248 N HA -0.026 4.805 4.740 0.151 0.000 0.177 248 N C 1.380 176.871 175.510 -0.032 0.000 1.036 248 N CA -0.016 53.021 53.050 -0.023 0.000 0.901 248 N CB 0.357 38.835 38.487 -0.016 0.000 0.976 248 N HN 0.321 nan 8.380 nan 0.000 0.444 249 R N 0.941 121.415 120.500 -0.042 0.000 2.159 249 R HA -0.045 4.386 4.340 0.151 0.000 0.237 249 R C 1.402 177.661 176.300 -0.068 0.000 1.131 249 R CA 0.796 56.865 56.100 -0.051 0.000 0.982 249 R CB -0.277 29.988 30.300 -0.059 0.000 0.868 249 R HN 0.242 nan 8.270 nan 0.000 0.453 250 G N 0.379 109.128 108.800 -0.085 0.000 2.498 250 G HA2 -0.353 3.697 3.960 0.151 0.000 0.251 250 G HA3 -0.353 3.697 3.960 0.151 0.000 0.251 250 G C 0.108 174.883 174.900 -0.208 0.000 1.170 250 G CA 0.186 45.213 45.100 -0.122 0.000 0.944 250 G HN 0.372 nan 8.290 nan 0.000 0.567 251 N N -0.138 118.406 118.700 -0.259 0.000 2.145 251 N HA 0.221 5.051 4.740 0.151 0.000 0.219 251 N C 0.138 175.440 175.510 -0.347 0.000 1.266 251 N CA 0.134 52.935 53.050 -0.415 0.000 0.902 251 N CB 0.549 38.616 38.487 -0.699 0.000 1.078 251 N HN 0.506 nan 8.380 nan 0.000 0.513 252 I N 3.381 123.844 120.570 -0.178 0.000 2.359 252 I HA 0.348 4.609 4.170 0.151 0.000 0.284 252 I C 0.047 176.118 176.117 -0.076 0.000 1.018 252 I CA -0.698 60.547 61.300 -0.092 0.000 1.173 252 I CB 1.131 39.129 38.000 -0.003 0.000 1.326 252 I HN -0.010 nan 8.210 nan 0.000 0.462 253 I N 2.680 123.201 120.570 -0.081 0.000 2.822 253 I HA 0.611 4.871 4.170 0.151 0.000 0.312 253 I C -0.212 175.877 176.117 -0.047 0.000 1.011 253 I CA -0.957 60.303 61.300 -0.067 0.000 1.105 253 I CB 1.687 39.639 38.000 -0.079 0.000 1.291 253 I HN 0.512 nan 8.210 nan 0.000 0.474 254 R N 2.889 123.368 120.500 -0.035 0.000 2.297 254 R HA 0.541 4.971 4.340 0.151 0.000 0.308 254 R C -1.164 175.131 176.300 -0.009 0.000 1.029 254 R CA -0.615 55.474 56.100 -0.019 0.000 0.929 254 R CB 1.497 31.789 30.300 -0.013 0.000 1.046 254 R HN 0.658 nan 8.270 nan 0.000 0.461 255 V N 5.095 125.019 119.914 0.017 0.000 2.488 255 V HA 0.100 4.310 4.120 0.151 0.000 0.277 255 V C 0.126 176.242 176.094 0.036 0.000 1.046 255 V CA -0.432 61.880 62.300 0.021 0.000 0.986 255 V CB 1.291 33.129 31.823 0.025 0.000 0.989 255 V HN 0.658 nan 8.190 nan 0.000 0.475 256 Q N 3.255 123.068 119.800 0.022 0.000 2.274 256 Q HA 0.580 5.010 4.340 0.151 0.000 0.256 256 Q C 0.722 176.740 176.000 0.030 0.000 0.927 256 Q CA 0.913 56.730 55.803 0.022 0.000 0.939 256 Q CB 1.392 30.134 28.738 0.007 0.000 1.201 256 Q HN 1.145 nan 8.270 nan 0.000 0.426 257 G N 4.327 113.148 108.800 0.035 0.000 2.542 257 G HA2 -0.195 3.855 3.960 0.151 0.000 0.235 257 G HA3 -0.195 3.855 3.960 0.151 0.000 0.235 257 G C -2.469 172.465 174.900 0.057 0.000 1.286 257 G CA -0.791 44.330 45.100 0.035 0.000 0.904 257 G HN 0.538 nan 8.290 nan 0.000 0.577 258 P HA 0.641 nan 4.420 nan 0.000 0.282 258 P C -0.890 176.456 177.300 0.076 0.000 1.259 258 P CA -0.534 62.600 63.100 0.056 0.000 0.826 258 P CB 0.692 32.402 31.700 0.017 0.000 1.064 259 F N 0.930 120.789 119.950 -0.152 0.000 2.530 259 F HA 0.209 4.826 4.527 0.150 0.000 0.318 259 F C 0.014 175.691 175.800 -0.206 0.000 1.356 259 F CA -0.641 57.177 58.000 -0.303 0.000 1.135 259 F CB -0.046 38.524 39.000 -0.717 0.000 1.315 259 F HN 0.106 nan 8.300 nan 0.000 0.549 260 S N 0.585 116.145 115.700 -0.233 0.000 3.919 260 S HA 0.254 4.815 4.470 0.151 0.000 0.245 260 S C 0.727 175.186 174.600 -0.235 0.000 1.344 260 S CA -0.439 57.666 58.200 -0.158 0.000 0.896 260 S CB 0.456 63.609 63.200 -0.078 0.000 1.557 260 S HN 0.247 nan 8.310 nan 0.000 0.468 261 V N 1.918 121.653 119.914 -0.299 0.000 3.379 261 V HA 0.286 4.497 4.120 0.151 0.000 0.249 261 V C 0.648 176.747 176.094 0.008 0.000 1.184 261 V CA 0.554 62.681 62.300 -0.288 0.000 1.106 261 V CB -0.265 31.187 31.823 -0.618 0.000 0.826 261 V HN 0.734 nan 8.190 nan 0.000 0.465 262 I N 0.237 120.834 120.570 0.046 0.000 3.133 262 I HA 0.460 4.720 4.170 0.151 0.000 0.311 262 I C 0.485 176.666 176.117 0.107 0.000 1.072 262 I CA -0.856 60.521 61.300 0.130 0.000 1.015 262 I CB 1.665 39.777 38.000 0.186 0.000 1.233 262 I HN 0.060 nan 8.210 nan 0.000 0.473 263 R N 0.696 121.261 120.500 0.109 0.000 2.696 263 R HA 0.440 4.870 4.340 0.151 0.000 0.355 263 R C -2.681 173.665 176.300 0.076 0.000 1.138 263 R CA -0.898 55.246 56.100 0.074 0.000 1.059 263 R CB -0.738 29.589 30.300 0.045 0.000 1.380 263 R HN 0.421 nan 8.270 nan 0.000 0.578 264 P HA 0.536 nan 4.420 nan 0.000 0.320 264 P C -2.500 174.863 177.300 0.105 0.000 1.236 264 P CA -1.407 61.741 63.100 0.080 0.000 0.892 264 P CB 1.028 32.756 31.700 0.047 0.000 1.360 265 P HA 0.296 nan 4.420 nan 0.000 0.268 265 P C -0.369 176.933 177.300 0.002 0.000 1.329 265 P CA -0.161 62.934 63.100 -0.008 0.000 0.899 265 P CB 0.097 31.770 31.700 -0.045 0.000 1.378 266 L N 1.801 123.037 121.223 0.022 0.000 2.737 266 L HA -0.065 4.366 4.340 0.151 0.000 0.275 266 L C 0.854 177.728 176.870 0.007 0.000 1.179 266 L CA 0.767 55.617 54.840 0.016 0.000 0.970 266 L CB -0.393 41.679 42.059 0.022 0.000 1.268 266 L HN -0.062 nan 8.230 nan 0.000 0.485 267 R N 3.719 124.220 120.500 0.002 0.000 2.561 267 R HA 0.106 4.537 4.340 0.151 0.000 0.347 267 R C 0.728 177.027 176.300 -0.001 0.000 0.916 267 R CA 0.133 56.231 56.100 -0.003 0.000 1.063 267 R CB -0.713 29.584 30.300 -0.005 0.000 0.916 267 R HN 0.815 nan 8.270 nan 0.000 0.410 281 T N -0.152 114.322 114.554 -0.133 0.000 3.248 281 T HA 0.541 4.982 4.350 0.151 0.000 0.271 281 T C 0.131 174.804 174.700 -0.046 0.000 1.005 281 T CA -0.424 61.631 62.100 -0.077 0.000 0.902 281 T CB -0.600 68.243 68.868 -0.042 0.000 1.102 281 T HN 0.273 nan 8.240 nan 0.000 0.548 282 I N 1.101 121.642 120.570 -0.048 0.000 2.466 282 I HA 0.322 4.583 4.170 0.151 0.000 0.279 282 I C 0.802 176.902 176.117 -0.027 0.000 1.033 282 I CA -0.998 60.293 61.300 -0.014 0.000 1.123 282 I CB 1.473 39.491 38.000 0.029 0.000 1.237 282 I HN 0.213 nan 8.210 nan 0.000 0.460 283 c N 2.899 121.480 118.600 -0.031 0.000 2.626 283 c HA 0.075 4.736 4.570 0.151 0.000 0.266 283 c C 2.300 176.384 174.090 -0.010 0.000 1.317 283 c CA 0.593 56.902 56.329 -0.033 0.000 1.716 283 c CB -0.475 42.011 42.510 -0.040 0.000 1.819 283 c HN 0.861 nan 8.230 nan 0.000 0.578 284 S N 0.230 115.931 115.700 0.001 0.000 2.517 284 S HA 0.426 4.986 4.470 0.151 0.000 0.214 284 S C 1.083 175.697 174.600 0.023 0.000 0.991 284 S CA 0.619 58.825 58.200 0.010 0.000 0.906 284 S CB -0.335 62.871 63.200 0.010 0.000 0.789 284 S HN 0.761 nan 8.310 nan 0.000 0.513 285 A N 2.347 125.187 122.820 0.033 0.000 2.603 285 A HA 0.080 4.491 4.320 0.151 0.000 0.235 285 A C 0.523 178.136 177.584 0.049 0.000 1.035 285 A CA 0.188 52.257 52.037 0.053 0.000 0.755 285 A CB -0.152 18.897 19.000 0.082 0.000 0.954 285 A HN 0.587 nan 8.150 nan 0.000 0.511 286 R N 1.998 122.528 120.500 0.049 0.000 2.458 286 R HA 0.127 4.557 4.340 0.151 0.000 0.303 286 R C -0.344 175.987 176.300 0.052 0.000 1.013 286 R CA 0.137 56.263 56.100 0.042 0.000 1.026 286 R CB -0.039 30.283 30.300 0.038 0.000 0.948 286 R HN 0.767 nan 8.270 nan 0.000 0.417 287 C N 2.978 122.305 119.300 0.045 0.000 2.994 287 C HA 0.276 4.827 4.460 0.151 0.000 0.284 287 C C -0.437 174.580 174.990 0.045 0.000 1.404 287 C CA -0.131 58.918 59.018 0.053 0.000 1.775 287 C CB -0.301 27.470 27.740 0.051 0.000 2.458 287 C HN 0.757 nan 8.230 nan 0.000 0.593 288 T N -0.107 114.470 114.554 0.038 0.000 2.932 288 T HA 0.539 4.980 4.350 0.151 0.000 0.318 288 T C -1.777 172.939 174.700 0.027 0.000 1.265 288 T CA -0.298 61.822 62.100 0.032 0.000 1.036 288 T CB 2.585 71.466 68.868 0.022 0.000 1.209 288 T HN 0.134 nan 8.240 nan 0.000 0.484 289 D N 0.583 120.997 120.400 0.024 0.000 2.654 289 D HA 0.320 5.051 4.640 0.151 0.000 0.231 289 D C -1.371 174.933 176.300 0.006 0.000 1.239 289 D CA -0.487 53.522 54.000 0.015 0.000 0.790 289 D CB 1.675 42.489 40.800 0.023 0.000 1.480 289 D HN 0.365 nan 8.370 nan 0.000 0.442 290 N N 3.114 121.810 118.700 -0.007 0.000 2.422 290 N HA 0.232 5.063 4.740 0.151 0.000 0.266 290 N C 0.396 175.906 175.510 0.001 0.000 1.007 290 N CA -0.197 52.843 53.050 -0.017 0.000 0.941 290 N CB 1.234 39.700 38.487 -0.035 0.000 1.115 290 N HN 0.501 nan 8.380 nan 0.000 0.492 291 L N 1.992 123.243 121.223 0.046 0.000 2.307 291 L HA 0.062 4.492 4.340 0.151 0.000 0.211 291 L C 0.832 177.749 176.870 0.078 0.000 1.099 291 L CA 0.465 55.347 54.840 0.070 0.000 0.816 291 L CB 0.101 42.242 42.059 0.138 0.000 0.952 291 L HN 0.451 nan 8.230 nan 0.000 0.455 292 D N -0.100 120.349 120.400 0.083 0.000 2.378 292 D HA -0.091 4.640 4.640 0.151 0.000 0.227 292 D C 0.351 176.595 176.300 -0.093 0.000 1.012 292 D CA 0.658 54.715 54.000 0.094 0.000 0.905 292 D CB -0.151 40.702 40.800 0.088 0.000 0.895 292 D HN 0.126 nan 8.370 nan 0.000 0.532 293 D N 0.081 120.402 120.400 -0.132 0.000 2.365 293 D HA 0.077 4.808 4.640 0.151 0.000 0.237 293 D C -1.831 174.248 176.300 -0.368 0.000 1.190 293 D CA -2.061 51.804 54.000 -0.225 0.000 0.867 293 D CB 1.589 42.306 40.800 -0.139 0.000 1.050 293 D HN -0.036 nan 8.370 nan 0.000 0.491 294 P HA -0.004 nan 4.420 nan 0.000 0.236 294 P C 1.415 178.362 177.300 -0.587 0.000 1.177 294 P CA 0.157 62.706 63.100 -0.918 0.000 0.773 294 P CB 0.386 31.132 31.700 -1.590 0.000 0.878 295 S N 1.212 116.683 115.700 -0.383 0.000 2.372 295 S HA -0.145 4.416 4.470 0.151 0.000 0.227 295 S C 1.182 175.688 174.600 -0.157 0.000 1.044 295 S CA 1.525 59.598 58.200 -0.212 0.000 1.050 295 S CB -0.964 62.151 63.200 -0.141 0.000 0.901 295 S HN 0.252 nan 8.310 nan 0.000 0.447 296 N N 0.888 119.496 118.700 -0.154 0.000 3.170 296 N HA 0.457 5.288 4.740 0.151 0.000 0.305 296 N C -0.715 174.738 175.510 -0.093 0.000 1.499 296 N CA -0.074 52.920 53.050 -0.095 0.000 1.110 296 N CB 0.509 38.959 38.487 -0.062 0.000 1.390 296 N HN 0.269 nan 8.380 nan 0.000 0.508 297 A N 0.160 122.913 122.820 -0.111 0.000 2.311 297 A HA 0.486 4.897 4.320 0.151 0.000 0.334 297 A C 0.216 177.806 177.584 0.009 0.000 1.139 297 A CA -0.589 51.413 52.037 -0.058 0.000 0.830 297 A CB 1.049 19.985 19.000 -0.108 0.000 1.234 297 A HN 0.191 nan 8.150 nan 0.000 0.483 298 D N -0.601 119.820 120.400 0.035 0.000 2.162 298 D HA 0.110 4.840 4.640 0.151 0.000 0.203 298 D C 0.505 176.847 176.300 0.069 0.000 0.967 298 D CA 1.911 55.936 54.000 0.042 0.000 0.840 298 D CB 0.346 41.163 40.800 0.028 0.000 0.972 298 D HN 0.467 nan 8.370 nan 0.000 0.482 299 V N -0.675 119.303 119.914 0.107 0.000 2.733 299 V HA 0.504 4.715 4.120 0.151 0.000 0.306 299 V C -2.192 174.059 176.094 0.262 0.000 1.084 299 V CA -0.917 61.471 62.300 0.147 0.000 0.905 299 V CB 2.239 34.132 31.823 0.116 0.000 1.010 299 V HN 0.016 nan 8.190 nan 0.000 0.424 300 Y N 6.263 126.610 120.300 0.079 0.000 2.535 300 Y HA 0.592 5.233 4.550 0.152 0.000 0.341 300 Y C -0.409 175.535 175.900 0.073 0.000 1.041 300 Y CA -1.327 56.829 58.100 0.094 0.000 1.307 300 Y CB 1.290 39.775 38.460 0.041 0.000 1.095 300 Y HN 0.671 nan 8.280 nan 0.000 0.534 301 K N 7.391 127.825 120.400 0.057 0.000 2.419 301 K HA 0.303 4.714 4.320 0.151 0.000 0.244 301 K C -2.344 174.194 176.600 -0.103 0.000 1.045 301 K CA -1.697 54.549 56.287 -0.069 0.000 1.004 301 K CB 1.726 34.234 32.500 0.014 0.000 1.376 301 K HN 0.325 nan 8.250 nan 0.000 0.460 302 P HA -0.247 nan 4.420 nan 0.000 0.218 302 P C 1.082 178.359 177.300 -0.037 0.000 1.148 302 P CA 1.381 64.345 63.100 -0.226 0.000 0.822 302 P CB 0.264 31.737 31.700 -0.378 0.000 0.784 303 Q N -1.474 118.297 119.800 -0.049 0.000 2.173 303 Q HA -0.189 4.242 4.340 0.151 0.000 0.208 303 Q C 1.505 177.529 176.000 0.039 0.000 0.989 303 Q CA 1.333 57.129 55.803 -0.011 0.000 0.872 303 Q CB -0.915 27.805 28.738 -0.031 0.000 0.909 303 Q HN 0.212 nan 8.270 nan 0.000 0.420 304 L N -1.433 119.827 121.223 0.061 0.000 2.356 304 L HA 0.422 4.852 4.340 0.151 0.000 0.193 304 L C 1.065 178.017 176.870 0.137 0.000 1.087 304 L CA 1.806 56.711 54.840 0.108 0.000 0.817 304 L CB -0.182 41.942 42.059 0.108 0.000 1.035 304 L HN 0.431 nan 8.230 nan 0.000 0.482 305 G N -2.292 106.604 108.800 0.160 0.000 2.333 305 G HA2 0.294 4.344 3.960 0.151 0.000 0.288 305 G HA3 0.294 4.344 3.960 0.151 0.000 0.288 305 G C -2.026 173.061 174.900 0.312 0.000 1.286 305 G CA -0.099 45.119 45.100 0.196 0.000 0.865 305 G HN 0.131 nan 8.290 nan 0.000 0.506 306 Y N -1.295 119.105 120.300 0.167 0.000 2.576 306 Y HA 0.887 5.528 4.550 0.151 0.000 0.346 306 Y C -0.678 175.209 175.900 -0.023 0.000 1.018 306 Y CA -1.736 56.440 58.100 0.127 0.000 1.050 306 Y CB 1.716 40.218 38.460 0.071 0.000 1.280 306 Y HN 0.547 nan 8.280 nan 0.000 0.474 307 I N 2.253 122.878 120.570 0.091 0.000 2.498 307 I HA 0.448 4.709 4.170 0.151 0.000 0.290 307 I C -0.581 175.549 176.117 0.023 0.000 1.032 307 I CA -0.652 60.603 61.300 -0.074 0.000 1.073 307 I CB 2.299 40.268 38.000 -0.052 0.000 1.251 307 I HN 0.696 nan 8.210 nan 0.000 0.426 308 S N 2.580 118.256 115.700 -0.039 0.000 2.621 308 S HA 0.727 5.288 4.470 0.151 0.000 0.302 308 S C -0.482 174.080 174.600 -0.062 0.000 1.093 308 S CA -0.363 57.831 58.200 -0.010 0.000 1.017 308 S CB 2.155 65.370 63.200 0.025 0.000 1.077 308 S HN 0.622 nan 8.310 nan 0.000 0.517 309 T N 1.708 116.241 114.554 -0.034 0.000 2.896 309 T HA 0.572 5.013 4.350 0.151 0.000 0.297 309 T C -1.480 173.209 174.700 -0.018 0.000 1.108 309 T CA -0.461 61.617 62.100 -0.037 0.000 1.004 309 T CB 0.882 69.738 68.868 -0.020 0.000 1.159 309 T HN 0.421 nan 8.240 nan 0.000 0.499 310 L N 3.551 124.763 121.223 -0.018 0.000 2.470 310 L HA 0.419 4.850 4.340 0.151 0.000 0.253 310 L C 0.086 176.948 176.870 -0.014 0.000 1.163 310 L CA -0.461 54.379 54.840 -0.001 0.000 0.932 310 L CB 0.504 42.572 42.059 0.015 0.000 1.213 310 L HN 0.656 nan 8.230 nan 0.000 0.485 311 N N -0.510 118.178 118.700 -0.019 0.000 2.285 311 N HA 0.037 4.868 4.740 0.151 0.000 0.262 311 N C 1.206 176.646 175.510 -0.115 0.000 1.299 311 N CA 0.241 53.242 53.050 -0.082 0.000 0.930 311 N CB 0.685 39.127 38.487 -0.075 0.000 1.157 311 N HN 0.428 nan 8.380 nan 0.000 0.532 312 S N -0.673 114.872 115.700 -0.259 0.000 2.453 312 S HA -0.110 4.451 4.470 0.151 0.000 0.231 312 S C 1.312 175.834 174.600 -0.130 0.000 1.005 312 S CA 0.813 58.868 58.200 -0.241 0.000 0.949 312 S CB -0.380 62.605 63.200 -0.357 0.000 0.774 312 S HN 0.494 nan 8.310 nan 0.000 0.510 313 Y N 2.425 122.710 120.300 -0.025 0.000 2.509 313 Y HA 0.119 4.759 4.550 0.151 0.000 0.293 313 Y C 1.909 177.804 175.900 -0.008 0.000 1.133 313 Y CA -0.164 57.926 58.100 -0.017 0.000 1.283 313 Y CB -0.504 37.946 38.460 -0.016 0.000 1.001 313 Y HN 0.336 nan 8.280 nan 0.000 0.555 314 D N -0.770 119.701 120.400 0.118 0.000 2.259 314 D HA 0.117 4.847 4.640 0.151 0.000 0.216 314 D C 0.300 176.634 176.300 0.058 0.000 0.961 314 D CA 0.790 54.834 54.000 0.074 0.000 0.878 314 D CB 0.468 41.297 40.800 0.049 0.000 1.009 314 D HN 0.164 nan 8.370 nan 0.000 0.490 315 L N 1.732 122.982 121.223 0.045 0.000 2.462 315 L HA 0.236 4.667 4.340 0.151 0.000 0.255 315 L C -1.993 174.906 176.870 0.049 0.000 1.076 315 L CA -1.525 53.346 54.840 0.052 0.000 0.920 315 L CB 2.558 44.647 42.059 0.050 0.000 1.214 315 L HN -0.282 nan 8.230 nan 0.000 0.472 316 P HA -0.227 nan 4.420 nan 0.000 0.219 316 P C 1.630 178.971 177.300 0.069 0.000 1.145 316 P CA 1.107 64.236 63.100 0.048 0.000 0.813 316 P CB 0.392 32.152 31.700 0.100 0.000 0.771 317 I N -0.924 119.749 120.570 0.172 0.000 2.286 317 I HA -0.214 4.047 4.170 0.151 0.000 0.248 317 I C 1.981 178.203 176.117 0.174 0.000 1.115 317 I CA 1.337 62.830 61.300 0.321 0.000 1.392 317 I CB -0.789 37.369 38.000 0.264 0.000 1.065 317 I HN -0.133 nan 8.210 nan 0.000 0.418 318 L N -0.360 120.880 121.223 0.028 0.000 2.129 318 L HA -0.287 4.144 4.340 0.151 0.000 0.212 318 L C 2.603 179.389 176.870 -0.140 0.000 1.087 318 L CA 1.404 56.217 54.840 -0.046 0.000 0.757 318 L CB -0.820 41.208 42.059 -0.053 0.000 0.896 318 L HN 0.251 nan 8.230 nan 0.000 0.434 319 R N -0.287 120.041 120.500 -0.286 0.000 2.170 319 R HA -0.202 4.229 4.340 0.151 0.000 0.242 319 R C 1.975 177.989 176.300 -0.477 0.000 1.145 319 R CA 1.766 57.582 56.100 -0.473 0.000 0.984 319 R CB -0.084 29.786 30.300 -0.717 0.000 0.869 319 R HN 0.254 nan 8.270 nan 0.000 0.455 320 F N -1.459 118.485 119.950 -0.009 0.000 2.317 320 F HA 0.051 4.669 4.527 0.153 0.000 0.290 320 F C 1.648 177.393 175.800 -0.093 0.000 1.075 320 F CA -0.023 57.975 58.000 -0.003 0.000 1.380 320 F CB -0.488 38.546 39.000 0.057 0.000 1.093 320 F HN -0.102 nan 8.300 nan 0.000 0.524 321 L N 0.513 121.730 121.223 -0.009 0.000 2.261 321 L HA -0.091 4.339 4.340 0.151 0.000 0.216 321 L C 0.971 177.800 176.870 -0.068 0.000 1.114 321 L CA 1.050 55.825 54.840 -0.110 0.000 0.777 321 L CB -1.084 40.901 42.059 -0.123 0.000 0.910 321 L HN 0.182 nan 8.230 nan 0.000 0.440 322 R N -1.303 119.172 120.500 -0.042 0.000 3.627 322 R HA -0.211 4.220 4.340 0.151 0.000 0.281 322 R C -0.177 176.101 176.300 -0.038 0.000 1.140 322 R CA 0.371 56.451 56.100 -0.033 0.000 0.761 322 R CB -2.311 27.997 30.300 0.013 0.000 1.181 322 R HN 0.307 nan 8.270 nan 0.000 0.472 323 L N -1.154 120.042 121.223 -0.045 0.000 2.271 323 L HA 0.712 5.143 4.340 0.151 0.000 0.265 323 L C 0.410 177.276 176.870 -0.008 0.000 1.013 323 L CA -0.776 54.050 54.840 -0.023 0.000 0.820 323 L CB 2.103 44.144 42.059 -0.030 0.000 1.352 323 L HN 0.114 nan 8.230 nan 0.000 0.443 324 S N -0.475 115.247 115.700 0.037 0.000 2.611 324 S HA 0.886 5.446 4.470 0.151 0.000 0.268 324 S C -1.771 172.881 174.600 0.087 0.000 1.156 324 S CA 0.054 58.274 58.200 0.032 0.000 0.817 324 S CB 1.845 65.042 63.200 -0.006 0.000 1.122 324 S HN 0.880 nan 8.310 nan 0.000 0.466 325 A N 1.100 123.935 122.820 0.025 0.000 2.564 325 A HA 0.963 5.373 4.320 0.151 0.000 0.288 325 A C -1.747 175.763 177.584 -0.124 0.000 1.164 325 A CA -0.710 51.293 52.037 -0.056 0.000 0.712 325 A CB 1.467 20.430 19.000 -0.061 0.000 1.303 325 A HN 1.358 nan 8.150 nan 0.000 0.418 326 L N -0.151 120.926 121.223 -0.244 0.000 2.549 326 L HA 0.770 5.200 4.340 0.151 0.000 0.259 326 L C -1.182 175.426 176.870 -0.436 0.000 0.934 326 L CA -0.583 54.108 54.840 -0.248 0.000 0.865 326 L CB 2.072 44.032 42.059 -0.165 0.000 1.352 326 L HN 0.890 nan 8.230 nan 0.000 0.410 327 R N 2.582 122.816 120.500 -0.444 0.000 2.599 327 R HA 0.845 5.276 4.340 0.151 0.000 0.295 327 R C -1.014 174.752 176.300 -0.891 0.000 0.963 327 R CA -0.217 55.494 56.100 -0.647 0.000 0.883 327 R CB 2.154 32.247 30.300 -0.346 0.000 1.171 327 R HN 0.691 nan 8.270 nan 0.000 0.450 328 G N 1.208 109.064 108.800 -1.574 0.000 2.666 328 G HA2 0.487 4.538 3.960 0.151 0.000 0.303 328 G HA3 0.487 4.538 3.960 0.151 0.000 0.303 328 G C -1.404 172.669 174.900 -1.379 0.000 1.412 328 G CA -0.469 43.487 45.100 -1.907 0.000 0.979 328 G HN 0.494 nan 8.290 nan 0.000 0.507 329 S N 1.456 116.545 115.700 -1.017 0.000 2.640 329 S HA 0.604 5.164 4.470 0.151 0.000 0.320 329 S C 0.021 174.484 174.600 -0.229 0.000 1.097 329 S CA -0.536 57.320 58.200 -0.572 0.000 1.092 329 S CB 0.547 63.351 63.200 -0.660 0.000 0.988 329 S HN 0.747 nan 8.310 nan 0.000 0.470 330 I N 0.284 120.938 120.570 0.141 0.000 2.892 330 I HA 0.696 4.957 4.170 0.151 0.000 0.306 330 I C -0.395 175.851 176.117 0.216 0.000 1.078 330 I CA -1.410 60.020 61.300 0.216 0.000 1.032 330 I CB 1.626 39.828 38.000 0.337 0.000 1.229 330 I HN 0.274 nan 8.210 nan 0.000 0.435 331 R N 1.878 122.481 120.500 0.171 0.000 2.543 331 R HA 0.292 4.723 4.340 0.151 0.000 0.268 331 R C -0.304 176.079 176.300 0.137 0.000 1.067 331 R CA -0.716 55.472 56.100 0.147 0.000 1.142 331 R CB 0.557 30.931 30.300 0.123 0.000 1.110 331 R HN 0.682 nan 8.270 nan 0.000 0.549 332 Q N 1.377 121.245 119.800 0.113 0.000 2.310 332 Q HA -0.199 4.231 4.340 0.151 0.000 0.315 332 Q C -0.456 175.588 176.000 0.074 0.000 1.081 332 Q CA 0.580 56.430 55.803 0.079 0.000 0.981 332 Q CB 0.230 29.007 28.738 0.065 0.000 1.184 332 Q HN 0.584 nan 8.270 nan 0.000 0.389 333 N N -0.108 118.597 118.700 0.009 0.000 2.863 333 N HA -0.215 4.615 4.740 0.151 0.000 0.245 333 N C -1.270 174.199 175.510 -0.067 0.000 1.001 333 N CA 1.196 54.211 53.050 -0.058 0.000 0.901 333 N CB -1.582 36.874 38.487 -0.053 0.000 1.124 333 N HN 0.703 nan 8.380 nan 0.000 0.582 334 A N 0.096 122.936 122.820 0.034 0.000 2.340 334 A HA 0.627 5.037 4.320 0.151 0.000 0.268 334 A C 0.437 178.025 177.584 0.005 0.000 1.100 334 A CA -0.123 51.952 52.037 0.063 0.000 0.803 334 A CB 0.629 19.705 19.000 0.127 0.000 1.043 334 A HN 0.268 nan 8.150 nan 0.000 0.488 335 M N 2.824 122.429 119.600 0.008 0.000 2.321 335 M HA 0.479 5.050 4.480 0.151 0.000 0.315 335 M C -1.445 174.870 176.300 0.025 0.000 1.052 335 M CA -0.672 54.619 55.300 -0.016 0.000 0.936 335 M CB 1.655 34.233 32.600 -0.035 0.000 1.639 335 M HN 0.422 nan 8.290 nan 0.000 0.433 336 V N 5.741 125.662 119.914 0.011 0.000 2.406 336 V HA 0.279 4.490 4.120 0.151 0.000 0.272 336 V C 0.249 176.358 176.094 0.025 0.000 1.043 336 V CA -0.725 61.605 62.300 0.050 0.000 0.915 336 V CB 0.583 32.442 31.823 0.060 0.000 0.988 336 V HN 0.805 nan 8.190 nan 0.000 0.466 337 L N 6.570 127.816 121.223 0.038 0.000 2.485 337 L HA 0.197 4.627 4.340 0.151 0.000 0.275 337 L C -1.990 174.902 176.870 0.036 0.000 1.207 337 L CA -1.379 53.479 54.840 0.029 0.000 0.855 337 L CB 0.136 42.213 42.059 0.031 0.000 1.114 337 L HN 0.408 nan 8.230 nan 0.000 0.485 338 P HA -0.083 nan 4.420 nan 0.000 0.259 338 P C -1.101 176.260 177.300 0.101 0.000 1.163 338 P CA 0.448 63.587 63.100 0.065 0.000 0.760 338 P CB 0.303 32.041 31.700 0.063 0.000 0.762 339 Q N 2.811 122.688 119.800 0.129 0.000 2.565 339 Q HA 0.763 5.194 4.340 0.151 0.000 0.294 339 Q C -1.686 174.474 176.000 0.268 0.000 1.005 339 Q CA -1.093 54.791 55.803 0.134 0.000 0.771 339 Q CB 1.824 30.584 28.738 0.036 0.000 1.486 339 Q HN 0.491 nan 8.270 nan 0.000 0.422 340 W N 0.376 121.700 121.300 0.039 0.000 3.107 340 W HA 0.597 5.348 4.660 0.151 0.000 0.331 340 W C -1.778 174.770 176.519 0.048 0.000 1.204 340 W CA -0.747 56.630 57.345 0.052 0.000 1.184 340 W CB 1.132 30.628 29.460 0.059 0.000 1.421 340 W HN 0.476 nan 8.180 nan 0.000 0.544 341 N N 2.305 121.095 118.700 0.151 0.000 2.406 341 N HA 0.288 5.119 4.740 0.151 0.000 0.251 341 N C 0.880 176.471 175.510 0.136 0.000 1.069 341 N CA 0.517 53.587 53.050 0.034 0.000 0.947 341 N CB 1.819 40.350 38.487 0.074 0.000 1.111 341 N HN 0.753 nan 8.380 nan 0.000 0.497 342 A N 3.288 126.085 122.820 -0.039 0.000 1.877 342 A HA -0.191 4.220 4.320 0.151 0.000 0.216 342 A C 1.233 178.908 177.584 0.152 0.000 1.186 342 A CA 1.440 53.562 52.037 0.142 0.000 0.620 342 A CB -0.134 18.882 19.000 0.026 0.000 0.822 342 A HN 0.756 nan 8.150 nan 0.000 0.443 343 N N -1.379 117.366 118.700 0.075 0.000 2.299 343 N HA 0.507 5.338 4.740 0.151 0.000 0.246 343 N C -0.424 175.115 175.510 0.048 0.000 1.254 343 N CA 0.595 53.683 53.050 0.063 0.000 0.879 343 N CB 0.219 38.727 38.487 0.036 0.000 1.214 343 N HN 0.465 nan 8.380 nan 0.000 0.510 344 A N 0.065 122.919 122.820 0.056 0.000 2.547 344 A HA 0.551 4.961 4.320 0.151 0.000 0.297 344 A C -1.340 176.268 177.584 0.041 0.000 1.056 344 A CA -0.820 51.241 52.037 0.039 0.000 0.688 344 A CB 0.996 20.009 19.000 0.021 0.000 1.282 344 A HN 0.122 nan 8.150 nan 0.000 0.400 345 N N 0.874 119.586 118.700 0.021 0.000 2.520 345 N HA 0.556 5.387 4.740 0.151 0.000 0.273 345 N C 0.029 175.537 175.510 -0.004 0.000 1.155 345 N CA 0.460 53.505 53.050 -0.008 0.000 0.967 345 N CB 1.613 40.083 38.487 -0.028 0.000 1.092 345 N HN 0.911 nan 8.380 nan 0.000 0.457 346 A N 1.380 124.189 122.820 -0.019 0.000 2.322 346 A HA 0.771 5.182 4.320 0.151 0.000 0.327 346 A C -0.664 176.896 177.584 -0.040 0.000 1.134 346 A CA -0.566 51.468 52.037 -0.006 0.000 0.831 346 A CB 1.101 20.102 19.000 0.001 0.000 1.288 346 A HN 0.375 nan 8.150 nan 0.000 0.472 347 V N 1.238 121.141 119.914 -0.017 0.000 2.623 347 V HA 0.440 4.650 4.120 0.151 0.000 0.304 347 V C -0.829 175.208 176.094 -0.094 0.000 1.054 347 V CA -0.293 61.951 62.300 -0.093 0.000 0.882 347 V CB 1.505 33.273 31.823 -0.091 0.000 1.002 347 V HN 0.829 nan 8.190 nan 0.000 0.424 348 L N 5.280 126.405 121.223 -0.163 0.000 2.305 348 L HA 0.669 5.100 4.340 0.151 0.000 0.284 348 L C -1.528 175.268 176.870 -0.123 0.000 1.013 348 L CA -0.494 54.287 54.840 -0.099 0.000 0.819 348 L CB 1.243 43.236 42.059 -0.110 0.000 1.227 348 L HN 0.727 nan 8.230 nan 0.000 0.417 349 Y N 4.471 124.653 120.300 -0.197 0.000 2.360 349 Y HA 0.563 5.204 4.550 0.152 0.000 0.337 349 Y C -0.755 175.100 175.900 -0.076 0.000 1.039 349 Y CA -0.652 57.338 58.100 -0.183 0.000 1.109 349 Y CB 1.774 40.168 38.460 -0.110 0.000 1.201 349 Y HN 0.311 nan 8.280 nan 0.000 0.458 350 V N 6.184 125.697 119.914 -0.670 0.000 2.364 350 V HA 0.154 4.364 4.120 0.151 0.000 0.272 350 V C 0.742 176.538 176.094 -0.496 0.000 1.036 350 V CA 0.282 62.326 62.300 -0.426 0.000 0.880 350 V CB 0.728 32.417 31.823 -0.223 0.000 0.991 350 V HN 1.013 nan 8.190 nan 0.000 0.460 351 T N 0.030 114.448 114.554 -0.226 0.000 2.939 351 T HA 0.108 4.549 4.350 0.151 0.000 0.254 351 T C 0.307 174.986 174.700 -0.034 0.000 1.041 351 T CA 0.449 62.526 62.100 -0.037 0.000 1.142 351 T CB 0.264 69.166 68.868 0.056 0.000 0.874 351 T HN 0.579 nan 8.240 nan 0.000 0.452 352 D N 0.315 120.666 120.400 -0.082 0.000 2.990 352 D HA 0.535 5.265 4.640 0.151 0.000 0.227 352 D C 0.333 176.640 176.300 0.013 0.000 1.249 352 D CA 0.407 54.395 54.000 -0.019 0.000 0.891 352 D CB 1.817 42.618 40.800 0.002 0.000 1.647 352 D HN 0.595 nan 8.370 nan 0.000 0.530 353 G N 1.963 110.818 108.800 0.092 0.000 2.660 353 G HA2 -0.064 3.986 3.960 0.151 0.000 0.247 353 G HA3 -0.064 3.986 3.960 0.151 0.000 0.247 353 G C -1.017 174.059 174.900 0.293 0.000 1.328 353 G CA -0.749 44.471 45.100 0.199 0.000 0.884 353 G HN 0.548 nan 8.290 nan 0.000 0.531 354 E N -0.478 119.894 120.200 0.286 0.000 2.312 354 E HA 0.793 5.233 4.350 0.151 0.000 0.267 354 E C -0.066 176.435 176.600 -0.164 0.000 0.894 354 E CA -0.507 55.976 56.400 0.139 0.000 0.773 354 E CB 2.162 31.891 29.700 0.049 0.000 1.241 354 E HN 1.946 nan 8.360 nan 0.000 0.432 355 A N 1.082 123.615 122.820 -0.479 0.000 2.569 355 A HA 0.528 4.938 4.320 0.151 0.000 0.290 355 A C -1.713 175.670 177.584 -0.335 0.000 1.136 355 A CA -0.819 50.771 52.037 -0.746 0.000 0.710 355 A CB 1.458 19.364 19.000 -1.823 0.000 1.303 355 A HN 0.729 nan 8.150 nan 0.000 0.413 356 H N -0.123 118.742 119.070 -0.342 0.000 2.541 356 H HA 0.562 5.209 4.556 0.151 0.000 0.316 356 H C -0.337 174.896 175.328 -0.158 0.000 1.043 356 H CA 0.116 56.056 56.048 -0.180 0.000 1.232 356 H CB 1.156 30.830 29.762 -0.146 0.000 1.406 356 H HN 0.857 nan 8.280 nan 0.000 0.469 357 V N 2.652 122.371 119.914 -0.324 0.000 2.881 357 V HA 0.605 4.816 4.120 0.151 0.000 0.316 357 V C -0.787 175.235 176.094 -0.120 0.000 1.070 357 V CA -0.827 61.365 62.300 -0.180 0.000 0.976 357 V CB 2.101 33.828 31.823 -0.159 0.000 1.038 357 V HN 0.821 nan 8.190 nan 0.000 0.446 358 Q N 1.647 121.440 119.800 -0.013 0.000 2.323 358 Q HA 0.737 5.167 4.340 0.151 0.000 0.271 358 Q C -1.569 174.491 176.000 0.099 0.000 1.048 358 Q CA -0.717 55.121 55.803 0.059 0.000 0.792 358 Q CB 2.735 31.483 28.738 0.018 0.000 1.280 358 Q HN 0.752 nan 8.270 nan 0.000 0.441 359 V N 2.056 122.072 119.914 0.169 0.000 2.628 359 V HA 0.567 4.778 4.120 0.151 0.000 0.306 359 V C -0.441 175.722 176.094 0.116 0.000 1.045 359 V CA -0.776 61.615 62.300 0.151 0.000 0.905 359 V CB 2.086 34.021 31.823 0.187 0.000 0.997 359 V HN 0.514 nan 8.190 nan 0.000 0.436 360 V N 3.343 123.296 119.914 0.063 0.000 2.540 360 V HA 0.364 4.575 4.120 0.151 0.000 0.302 360 V C 0.226 176.149 176.094 -0.284 0.000 1.035 360 V CA -0.734 61.529 62.300 -0.061 0.000 0.873 360 V CB 1.647 33.434 31.823 -0.061 0.000 0.992 360 V HN 0.953 nan 8.190 nan 0.000 0.428 361 N N 2.120 120.590 118.700 -0.384 0.000 2.263 361 N HA 0.012 4.842 4.740 0.151 0.000 0.239 361 N C 0.627 175.751 175.510 -0.642 0.000 1.317 361 N CA 0.125 52.739 53.050 -0.727 0.000 0.909 361 N CB 0.618 38.896 38.487 -0.348 0.000 1.171 361 N HN 0.890 nan 8.380 nan 0.000 0.492 362 D N -0.332 119.707 120.400 -0.601 0.000 2.289 362 D HA -0.117 4.614 4.640 0.151 0.000 0.207 362 D C 0.988 177.158 176.300 -0.217 0.000 0.966 362 D CA 0.774 54.572 54.000 -0.338 0.000 0.868 362 D CB -0.552 40.108 40.800 -0.234 0.000 0.943 362 D HN 0.401 nan 8.370 nan 0.000 0.514 363 N N 0.274 118.858 118.700 -0.193 0.000 2.459 363 N HA -0.016 4.815 4.740 0.151 0.000 0.181 363 N C 1.452 176.890 175.510 -0.120 0.000 1.046 363 N CA 1.551 54.525 53.050 -0.127 0.000 0.904 363 N CB 0.046 38.477 38.487 -0.094 0.000 0.964 363 N HN 0.355 nan 8.380 nan 0.000 0.444 364 G N -0.801 107.907 108.800 -0.153 0.000 2.195 364 G HA2 -0.233 3.818 3.960 0.151 0.000 0.246 364 G HA3 -0.233 3.818 3.960 0.151 0.000 0.246 364 G C -0.415 174.428 174.900 -0.095 0.000 0.984 364 G CA 0.157 45.185 45.100 -0.120 0.000 0.633 364 G HN 0.391 nan 8.290 nan 0.000 0.525 365 D N 0.058 120.402 120.400 -0.094 0.000 2.378 365 D HA 0.282 5.013 4.640 0.151 0.000 0.238 365 D C 0.876 177.141 176.300 -0.058 0.000 1.180 365 D CA 0.009 53.971 54.000 -0.063 0.000 0.895 365 D CB 0.548 41.319 40.800 -0.049 0.000 1.192 365 D HN 0.371 nan 8.370 nan 0.000 0.438 366 R N 1.205 121.687 120.500 -0.030 0.000 2.220 366 R HA 0.171 4.601 4.340 0.151 0.000 0.340 366 R C 0.949 177.264 176.300 0.026 0.000 1.076 366 R CA -0.357 55.739 56.100 -0.006 0.000 0.920 366 R CB 0.255 30.547 30.300 -0.014 0.000 1.062 366 R HN 0.317 nan 8.270 nan 0.000 0.469 367 V N 2.685 122.644 119.914 0.076 0.000 3.573 367 V HA 0.293 4.504 4.120 0.151 0.000 0.270 367 V C 0.050 176.276 176.094 0.220 0.000 1.221 367 V CA 0.369 62.753 62.300 0.141 0.000 1.163 367 V CB -0.753 31.200 31.823 0.218 0.000 0.847 367 V HN 0.569 nan 8.190 nan 0.000 0.468 368 F N 0.448 120.402 119.950 0.006 0.000 2.672 368 F HA 0.628 5.246 4.527 0.152 0.000 0.311 368 F C -2.005 173.753 175.800 -0.069 0.000 1.113 368 F CA -0.689 57.294 58.000 -0.028 0.000 0.996 368 F CB 1.957 40.939 39.000 -0.030 0.000 1.286 368 F HN 0.017 nan 8.300 nan 0.000 0.441 369 D N 3.740 123.612 120.400 -0.879 0.000 2.474 369 D HA 0.548 5.279 4.640 0.151 0.000 0.234 369 D C -0.626 175.259 176.300 -0.691 0.000 1.323 369 D CA 0.613 54.282 54.000 -0.550 0.000 0.915 369 D CB 0.822 41.485 40.800 -0.229 0.000 1.487 369 D HN 1.057 nan 8.370 nan 0.000 0.524 370 G N 1.348 109.632 108.800 -0.861 0.000 2.321 370 G HA2 0.382 4.433 3.960 0.151 0.000 0.296 370 G HA3 0.382 4.433 3.960 0.151 0.000 0.296 370 G C -1.440 173.295 174.900 -0.275 0.000 1.287 370 G CA -0.843 43.938 45.100 -0.531 0.000 0.846 370 G HN 0.295 nan 8.290 nan 0.000 0.508 371 Q N -1.050 118.741 119.800 -0.016 0.000 2.306 371 Q HA 0.634 5.065 4.340 0.151 0.000 0.241 371 Q C -0.724 175.350 176.000 0.124 0.000 0.948 371 Q CA -0.338 55.500 55.803 0.059 0.000 0.886 371 Q CB 1.779 30.554 28.738 0.061 0.000 1.227 371 Q HN 0.763 nan 8.270 nan 0.000 0.457 372 V N 3.263 123.202 119.914 0.041 0.000 2.482 372 V HA 0.629 4.840 4.120 0.151 0.000 0.295 372 V C -1.062 175.062 176.094 0.050 0.000 1.026 372 V CA 0.025 62.344 62.300 0.032 0.000 0.856 372 V CB 1.652 33.441 31.823 -0.057 0.000 1.001 372 V HN 0.960 nan 8.190 nan 0.000 0.424 373 S N 5.025 120.755 115.700 0.050 0.000 2.726 373 S HA 0.575 5.135 4.470 0.151 0.000 0.308 373 S C -0.216 174.392 174.600 0.014 0.000 1.115 373 S CA -0.627 57.611 58.200 0.063 0.000 0.965 373 S CB 1.701 64.932 63.200 0.052 0.000 1.145 373 S HN 0.780 nan 8.310 nan 0.000 0.532 374 Q N -0.334 119.472 119.800 0.011 0.000 2.352 374 Q HA 0.223 4.654 4.340 0.151 0.000 0.326 374 Q C 1.404 177.362 176.000 -0.070 0.000 1.135 374 Q CA 1.915 57.684 55.803 -0.056 0.000 1.000 374 Q CB -0.172 28.565 28.738 -0.002 0.000 1.237 374 Q HN 1.604 nan 8.270 nan 0.000 0.409 375 G N 2.286 110.969 108.800 -0.195 0.000 2.189 375 G HA2 -0.286 3.765 3.960 0.151 0.000 0.267 375 G HA3 -0.286 3.765 3.960 0.151 0.000 0.267 375 G C -0.088 174.891 174.900 0.132 0.000 0.975 375 G CA 0.695 45.801 45.100 0.011 0.000 0.644 375 G HN 0.615 nan 8.290 nan 0.000 0.537 376 Q N -0.903 118.846 119.800 -0.084 0.000 2.226 376 Q HA 0.773 5.204 4.340 0.151 0.000 0.256 376 Q C -0.702 175.282 176.000 -0.027 0.000 0.962 376 Q CA -0.867 54.980 55.803 0.073 0.000 0.887 376 Q CB 2.362 31.118 28.738 0.029 0.000 1.282 376 Q HN 0.246 nan 8.270 nan 0.000 0.449 377 L N 2.019 123.270 121.223 0.048 0.000 2.362 377 L HA 0.615 5.046 4.340 0.151 0.000 0.271 377 L C -1.779 174.979 176.870 -0.186 0.000 1.002 377 L CA -0.757 53.957 54.840 -0.210 0.000 0.818 377 L CB 1.959 43.689 42.059 -0.549 0.000 1.298 377 L HN 0.578 nan 8.230 nan 0.000 0.420 378 L N 3.478 124.542 121.223 -0.266 0.000 2.516 378 L HA 0.621 5.052 4.340 0.151 0.000 0.267 378 L C -0.892 175.820 176.870 -0.263 0.000 0.957 378 L CA -0.062 54.604 54.840 -0.290 0.000 0.860 378 L CB 2.111 43.918 42.059 -0.420 0.000 1.265 378 L HN 0.694 nan 8.230 nan 0.000 0.403 379 S N 4.901 120.464 115.700 -0.227 0.000 2.499 379 S HA 0.749 5.310 4.470 0.151 0.000 0.279 379 S C -0.220 174.249 174.600 -0.218 0.000 1.219 379 S CA -0.520 57.560 58.200 -0.201 0.000 1.062 379 S CB 0.845 63.943 63.200 -0.171 0.000 0.978 379 S HN 0.528 nan 8.310 nan 0.000 0.489 380 I N 3.713 124.171 120.570 -0.186 0.000 2.502 380 I HA 0.336 4.597 4.170 0.151 0.000 0.276 380 I C -2.577 173.415 176.117 -0.209 0.000 1.057 380 I CA -2.418 58.774 61.300 -0.180 0.000 1.163 380 I CB 1.311 39.275 38.000 -0.061 0.000 1.288 380 I HN 0.408 nan 8.210 nan 0.000 0.479 381 P HA -0.019 nan 4.420 nan 0.000 0.272 381 P C -0.410 176.833 177.300 -0.095 0.000 1.223 381 P CA -0.397 62.483 63.100 -0.366 0.000 0.784 381 P CB 0.483 31.778 31.700 -0.675 0.000 0.923 382 Q N 1.486 121.306 119.800 0.035 0.000 2.618 382 Q HA -0.016 4.414 4.340 0.151 0.000 0.344 382 Q C 1.048 177.219 176.000 0.285 0.000 1.073 382 Q CA 1.555 57.455 55.803 0.161 0.000 1.105 382 Q CB -0.878 27.937 28.738 0.128 0.000 1.028 382 Q HN 0.856 nan 8.270 nan 0.000 0.397 383 G N 3.480 112.504 108.800 0.372 0.000 2.317 383 G HA2 -0.287 3.764 3.960 0.151 0.000 0.227 383 G HA3 -0.287 3.764 3.960 0.151 0.000 0.227 383 G C -0.311 174.737 174.900 0.247 0.000 1.042 383 G CA -0.056 45.199 45.100 0.258 0.000 0.623 383 G HN 0.586 nan 8.290 nan 0.000 0.509 384 F N 2.933 122.916 119.950 0.056 0.000 2.563 384 F HA 0.501 5.119 4.527 0.152 0.000 0.363 384 F C 1.170 177.034 175.800 0.107 0.000 1.123 384 F CA 0.068 58.091 58.000 0.039 0.000 1.307 384 F CB 0.968 39.985 39.000 0.029 0.000 1.115 384 F HN 0.085 nan 8.300 nan 0.000 0.592 385 S N 2.173 117.997 115.700 0.207 0.000 2.489 385 S HA 0.712 5.273 4.470 0.151 0.000 0.291 385 S C -0.486 174.205 174.600 0.151 0.000 1.151 385 S CA -0.809 57.514 58.200 0.205 0.000 1.082 385 S CB 1.735 65.007 63.200 0.120 0.000 1.019 385 S HN 0.315 nan 8.310 nan 0.000 0.492 386 V N 2.845 122.837 119.914 0.131 0.000 2.769 386 V HA 0.668 4.879 4.120 0.151 0.000 0.312 386 V C -0.485 175.629 176.094 0.033 0.000 1.061 386 V CA -0.700 61.637 62.300 0.062 0.000 0.931 386 V CB 2.068 33.902 31.823 0.017 0.000 1.010 386 V HN 0.657 nan 8.190 nan 0.000 0.433 387 V N 4.352 124.267 119.914 0.001 0.000 2.735 387 V HA 0.731 4.941 4.120 0.151 0.000 0.310 387 V C -1.071 174.978 176.094 -0.075 0.000 1.061 387 V CA -0.580 61.707 62.300 -0.021 0.000 0.913 387 V CB 2.255 34.077 31.823 -0.002 0.000 1.005 387 V HN 0.995 nan 8.190 nan 0.000 0.428 388 K N 5.470 125.799 120.400 -0.118 0.000 2.482 388 K HA 0.632 5.043 4.320 0.151 0.000 0.251 388 K C -1.077 175.404 176.600 -0.199 0.000 0.936 388 K CA -0.680 55.477 56.287 -0.218 0.000 0.791 388 K CB 2.654 34.933 32.500 -0.369 0.000 1.213 388 K HN 0.627 nan 8.250 nan 0.000 0.428 389 R N 1.615 121.995 120.500 -0.199 0.000 2.599 389 R HA 0.593 5.024 4.340 0.151 0.000 0.295 389 R C -1.117 175.022 176.300 -0.268 0.000 0.963 389 R CA -0.632 55.363 56.100 -0.174 0.000 0.883 389 R CB 1.672 31.910 30.300 -0.104 0.000 1.171 389 R HN 0.841 nan 8.270 nan 0.000 0.450 390 A N 2.797 125.482 122.820 -0.226 0.000 2.409 390 A HA 0.227 4.637 4.320 0.151 0.000 0.267 390 A C 0.580 178.081 177.584 -0.139 0.000 1.127 390 A CA -0.220 51.670 52.037 -0.244 0.000 0.795 390 A CB 0.872 19.854 19.000 -0.031 0.000 1.061 390 A HN 0.900 nan 8.150 nan 0.000 0.502 391 T N 1.404 115.868 114.554 -0.150 0.000 2.976 391 T HA 0.037 4.478 4.350 0.151 0.000 0.257 391 T C 1.272 175.961 174.700 -0.019 0.000 1.051 391 T CA 1.311 63.365 62.100 -0.076 0.000 1.141 391 T CB -0.129 68.698 68.868 -0.069 0.000 0.881 391 T HN 0.911 nan 8.240 nan 0.000 0.461 392 S N 0.496 116.206 115.700 0.017 0.000 2.713 392 S HA 0.412 4.972 4.470 0.151 0.000 0.283 392 S C 0.978 175.627 174.600 0.082 0.000 1.161 392 S CA -0.808 57.428 58.200 0.060 0.000 0.999 392 S CB 2.066 65.322 63.200 0.094 0.000 1.039 392 S HN 0.304 nan 8.310 nan 0.000 0.548 393 E N 0.096 120.342 120.200 0.077 0.000 2.049 393 E HA -0.218 4.223 4.350 0.151 0.000 0.198 393 E C 0.444 177.109 176.600 0.108 0.000 1.007 393 E CA 1.388 57.836 56.400 0.080 0.000 0.809 393 E CB 0.029 29.770 29.700 0.067 0.000 0.749 393 E HN 0.672 nan 8.360 nan 0.000 0.450 394 Q N -0.536 119.336 119.800 0.121 0.000 2.316 394 Q HA 0.333 4.764 4.340 0.151 0.000 0.264 394 Q C -1.886 174.246 176.000 0.220 0.000 0.987 394 Q CA -0.494 55.395 55.803 0.143 0.000 0.852 394 Q CB 1.142 29.941 28.738 0.101 0.000 1.287 394 Q HN 0.141 nan 8.270 nan 0.000 0.448 395 F N 4.247 124.245 119.950 0.080 0.000 2.460 395 F HA 0.602 5.220 4.527 0.152 0.000 0.341 395 F C -1.181 174.733 175.800 0.189 0.000 1.130 395 F CA -0.498 57.566 58.000 0.106 0.000 0.962 395 F CB 0.953 39.999 39.000 0.077 0.000 1.171 395 F HN 0.516 nan 8.300 nan 0.000 0.436 396 R N 5.564 125.817 120.500 -0.412 0.000 2.621 396 R HA 0.556 4.987 4.340 0.151 0.000 0.292 396 R C -1.911 174.135 176.300 -0.423 0.000 0.969 396 R CA -0.834 55.053 56.100 -0.355 0.000 0.887 396 R CB 2.439 32.622 30.300 -0.195 0.000 1.180 396 R HN 0.838 nan 8.270 nan 0.000 0.450 397 W N 2.421 123.335 121.300 -0.644 0.000 3.213 397 W HA 0.573 5.324 4.660 0.151 0.000 0.318 397 W C -1.857 174.374 176.519 -0.480 0.000 1.248 397 W CA -1.107 55.906 57.345 -0.553 0.000 1.187 397 W CB 0.981 30.093 29.460 -0.581 0.000 1.403 397 W HN 0.341 nan 8.180 nan 0.000 0.556 398 I N 2.700 122.976 120.570 -0.490 0.000 2.441 398 I HA 0.441 4.702 4.170 0.151 0.000 0.295 398 I C -0.748 175.104 176.117 -0.441 0.000 0.994 398 I CA -0.746 60.099 61.300 -0.759 0.000 1.144 398 I CB 1.886 39.127 38.000 -1.265 0.000 1.314 398 I HN 0.814 nan 8.210 nan 0.000 0.445 399 E N 6.321 126.255 120.200 -0.444 0.000 2.212 399 E HA 0.423 4.864 4.350 0.151 0.000 0.268 399 E C -1.681 174.669 176.600 -0.418 0.000 0.902 399 E CA -0.557 55.690 56.400 -0.256 0.000 0.779 399 E CB 2.231 31.920 29.700 -0.019 0.000 1.172 399 E HN 0.309 nan 8.360 nan 0.000 0.409 400 F N 1.921 121.844 119.950 -0.046 0.000 2.444 400 F HA 0.385 5.003 4.527 0.152 0.000 0.342 400 F C 0.240 176.014 175.800 -0.042 0.000 1.121 400 F CA -0.731 57.244 58.000 -0.042 0.000 0.997 400 F CB 1.304 40.293 39.000 -0.018 0.000 1.130 400 F HN 0.070 nan 8.300 nan 0.000 0.454 401 K N 0.649 121.141 120.400 0.153 0.000 2.316 401 K HA 0.385 4.796 4.320 0.151 0.000 0.251 401 K C -0.036 176.592 176.600 0.047 0.000 0.934 401 K CA -0.794 55.534 56.287 0.068 0.000 0.802 401 K CB 1.892 34.410 32.500 0.030 0.000 1.171 401 K HN 0.606 nan 8.250 nan 0.000 0.426 402 T N -0.577 113.992 114.554 0.025 0.000 3.607 402 T HA 0.113 4.553 4.350 0.151 0.000 0.225 402 T C -0.001 174.702 174.700 0.006 0.000 0.904 402 T CA -0.477 61.628 62.100 0.009 0.000 0.962 402 T CB -0.698 68.173 68.868 0.006 0.000 1.221 402 T HN 0.455 nan 8.240 nan 0.000 0.641 403 N N -0.151 118.548 118.700 -0.003 0.000 2.493 403 N HA 0.380 5.211 4.740 0.151 0.000 0.279 403 N C 0.834 176.318 175.510 -0.043 0.000 1.082 403 N CA -0.017 53.022 53.050 -0.017 0.000 0.963 403 N CB 1.876 40.356 38.487 -0.012 0.000 1.627 403 N HN 0.168 nan 8.380 nan 0.000 0.499 404 A N 2.936 125.717 122.820 -0.066 0.000 2.032 404 A HA -0.147 4.264 4.320 0.151 0.000 0.221 404 A C 0.805 178.303 177.584 -0.143 0.000 1.165 404 A CA 1.403 53.376 52.037 -0.106 0.000 0.645 404 A CB -0.228 18.685 19.000 -0.144 0.000 0.807 404 A HN 0.630 nan 8.150 nan 0.000 0.453 405 N N -0.905 117.711 118.700 -0.140 0.000 2.609 405 N HA 0.479 5.310 4.740 0.151 0.000 0.268 405 N C -0.946 174.512 175.510 -0.087 0.000 1.106 405 N CA 0.345 53.303 53.050 -0.153 0.000 0.823 405 N CB 1.217 39.547 38.487 -0.262 0.000 1.263 405 N HN 0.267 nan 8.380 nan 0.000 0.533 406 A N 2.167 124.951 122.820 -0.061 0.000 2.371 406 A HA 0.466 4.877 4.320 0.151 0.000 0.257 406 A C 0.130 177.686 177.584 -0.046 0.000 1.089 406 A CA -0.180 51.833 52.037 -0.040 0.000 0.794 406 A CB 0.607 19.591 19.000 -0.026 0.000 1.029 406 A HN 0.643 nan 8.150 nan 0.000 0.488 407 Q N 0.644 120.413 119.800 -0.051 0.000 2.312 407 Q HA 0.682 5.113 4.340 0.151 0.000 0.263 407 Q C -1.343 174.569 176.000 -0.148 0.000 0.995 407 Q CA -0.024 55.728 55.803 -0.084 0.000 0.853 407 Q CB 1.165 29.858 28.738 -0.075 0.000 1.300 407 Q HN 0.611 nan 8.270 nan 0.000 0.448 408 I N 3.005 123.465 120.570 -0.182 0.000 2.474 408 I HA 0.435 4.696 4.170 0.151 0.000 0.294 408 I C -0.662 175.208 176.117 -0.412 0.000 1.005 408 I CA -0.757 60.382 61.300 -0.268 0.000 1.113 408 I CB 1.984 39.895 38.000 -0.148 0.000 1.289 408 I HN 0.567 nan 8.210 nan 0.000 0.436 409 N N 2.659 120.895 118.700 -0.773 0.000 2.314 409 N HA 0.571 5.402 4.740 0.151 0.000 0.304 409 N C -0.713 174.468 175.510 -0.550 0.000 1.073 409 N CA -0.626 51.923 53.050 -0.836 0.000 0.822 409 N CB 1.839 39.348 38.487 -1.629 0.000 1.280 409 N HN 0.626 nan 8.380 nan 0.000 0.489 410 T N -1.472 112.941 114.554 -0.234 0.000 2.943 410 T HA 0.444 4.885 4.350 0.151 0.000 0.284 410 T C 0.625 175.370 174.700 0.075 0.000 1.015 410 T CA -0.723 61.351 62.100 -0.043 0.000 1.042 410 T CB 0.665 69.521 68.868 -0.019 0.000 1.055 410 T HN 0.325 nan 8.240 nan 0.000 0.500 411 L N 0.822 122.133 121.223 0.146 0.000 2.640 411 L HA 0.541 4.972 4.340 0.151 0.000 0.230 411 L C 0.924 177.833 176.870 0.064 0.000 1.123 411 L CA -0.170 54.767 54.840 0.161 0.000 0.900 411 L CB -0.176 41.990 42.059 0.178 0.000 1.146 411 L HN 0.932 nan 8.230 nan 0.000 0.484 412 A N -0.859 121.983 122.820 0.037 0.000 2.572 412 A HA 0.781 5.192 4.320 0.151 0.000 0.295 412 A C 0.004 177.590 177.584 0.003 0.000 1.072 412 A CA 0.005 52.046 52.037 0.006 0.000 0.691 412 A CB 1.193 20.194 19.000 0.002 0.000 1.291 412 A HN 0.200 nan 8.150 nan 0.000 0.404 413 G N 0.400 109.196 108.800 -0.007 0.000 2.627 413 G HA2 -0.118 3.933 3.960 0.151 0.000 0.214 413 G HA3 -0.118 3.933 3.960 0.151 0.000 0.214 413 G C 0.395 175.296 174.900 0.002 0.000 1.331 413 G CA 0.198 45.301 45.100 0.006 0.000 0.891 413 G HN 0.988 nan 8.290 nan 0.000 0.539 414 R N -0.201 120.311 120.500 0.019 0.000 2.241 414 R HA 0.051 4.482 4.340 0.151 0.000 0.224 414 R C 2.138 178.448 176.300 0.016 0.000 1.101 414 R CA 1.868 57.985 56.100 0.028 0.000 0.995 414 R CB -0.187 30.137 30.300 0.040 0.000 0.870 414 R HN 0.828 nan 8.270 nan 0.000 0.463 415 T N -2.725 111.832 114.554 0.004 0.000 3.339 415 T HA 0.139 4.579 4.350 0.151 0.000 0.292 415 T C 0.243 174.934 174.700 -0.015 0.000 1.012 415 T CA -0.507 61.591 62.100 -0.005 0.000 0.937 415 T CB 0.378 69.240 68.868 -0.010 0.000 1.164 415 T HN 0.056 nan 8.240 nan 0.000 0.509 416 S N 0.162 115.857 115.700 -0.009 0.000 2.603 416 S HA 0.396 4.957 4.470 0.151 0.000 0.268 416 S C 1.523 176.141 174.600 0.029 0.000 1.317 416 S CA -0.262 57.943 58.200 0.008 0.000 1.012 416 S CB 1.435 64.640 63.200 0.008 0.000 0.926 416 S HN 0.211 nan 8.310 nan 0.000 0.539 417 V N 2.540 122.509 119.914 0.092 0.000 2.490 417 V HA -0.093 4.118 4.120 0.151 0.000 0.250 417 V C 2.013 178.157 176.094 0.084 0.000 1.061 417 V CA 1.821 64.200 62.300 0.132 0.000 1.064 417 V CB -0.859 31.141 31.823 0.295 0.000 0.670 417 V HN 0.869 nan 8.190 nan 0.000 0.461 418 L N 0.117 121.378 121.223 0.063 0.000 2.056 418 L HA -0.080 4.351 4.340 0.151 0.000 0.207 418 L C 2.616 179.452 176.870 -0.056 0.000 1.078 418 L CA 2.252 57.103 54.840 0.019 0.000 0.749 418 L CB -0.930 41.131 42.059 0.004 0.000 0.901 418 L HN 0.317 nan 8.230 nan 0.000 0.433 419 R N -0.288 120.158 120.500 -0.091 0.000 2.170 419 R HA -0.145 4.285 4.340 0.151 0.000 0.242 419 R C 1.943 178.197 176.300 -0.077 0.000 1.145 419 R CA 1.464 57.470 56.100 -0.156 0.000 0.984 419 R CB -0.721 29.520 30.300 -0.099 0.000 0.869 419 R HN 0.394 nan 8.270 nan 0.000 0.455 420 G N -1.270 107.519 108.800 -0.018 0.000 2.838 420 G HA2 0.087 4.138 3.960 0.151 0.000 0.210 420 G HA3 0.087 4.138 3.960 0.151 0.000 0.210 420 G C -0.164 174.748 174.900 0.021 0.000 1.153 420 G CA -0.357 44.751 45.100 0.014 0.000 0.778 420 G HN 0.075 nan 8.290 nan 0.000 0.539 421 L N 1.221 122.451 121.223 0.012 0.000 2.417 421 L HA 0.411 4.842 4.340 0.151 0.000 0.268 421 L C -2.104 174.780 176.870 0.022 0.000 1.158 421 L CA -2.351 52.501 54.840 0.021 0.000 0.819 421 L CB 1.306 43.383 42.059 0.030 0.000 1.112 421 L HN -0.118 nan 8.230 nan 0.000 0.458 422 P HA 0.205 nan 4.420 nan 0.000 0.285 422 P C 1.115 178.447 177.300 0.053 0.000 1.259 422 P CA -0.504 62.626 63.100 0.050 0.000 0.794 422 P CB 0.805 32.531 31.700 0.044 0.000 0.940 423 L N 1.791 123.061 121.223 0.078 0.000 2.058 423 L HA -0.328 4.102 4.340 0.151 0.000 0.226 423 L C 1.816 178.725 176.870 0.065 0.000 1.089 423 L CA 2.051 56.942 54.840 0.085 0.000 0.799 423 L CB -0.573 41.557 42.059 0.118 0.000 0.900 423 L HN 0.473 nan 8.230 nan 0.000 0.442 424 E N -0.879 119.352 120.200 0.052 0.000 2.204 424 E HA -0.169 4.271 4.350 0.151 0.000 0.195 424 E C 2.043 178.655 176.600 0.021 0.000 0.990 424 E CA 0.992 57.413 56.400 0.035 0.000 0.821 424 E CB -0.230 29.487 29.700 0.028 0.000 0.750 424 E HN 0.318 nan 8.360 nan 0.000 0.477 425 V N 0.867 120.792 119.914 0.017 0.000 2.307 425 V HA -0.251 3.960 4.120 0.151 0.000 0.245 425 V C 2.145 178.234 176.094 -0.010 0.000 1.045 425 V CA 1.589 63.885 62.300 -0.006 0.000 1.024 425 V CB -0.439 31.383 31.823 -0.003 0.000 0.651 425 V HN 0.270 nan 8.190 nan 0.000 0.449 426 I N 1.103 121.701 120.570 0.047 0.000 2.127 426 I HA -0.263 3.998 4.170 0.151 0.000 0.241 426 I C 2.770 178.979 176.117 0.154 0.000 1.075 426 I CA 2.007 63.390 61.300 0.138 0.000 1.334 426 I CB -0.718 37.378 38.000 0.161 0.000 1.040 426 I HN 0.490 nan 8.210 nan 0.000 0.405 427 S N 1.140 116.902 115.700 0.103 0.000 2.353 427 S HA -0.214 4.347 4.470 0.151 0.000 0.222 427 S C 1.830 176.459 174.600 0.049 0.000 1.035 427 S CA 1.471 59.724 58.200 0.089 0.000 1.025 427 S CB -0.783 62.454 63.200 0.062 0.000 0.902 427 S HN 0.422 nan 8.310 nan 0.000 0.440 428 N N 2.159 120.864 118.700 0.009 0.000 2.166 428 N HA -0.048 4.783 4.740 0.151 0.000 0.186 428 N C 1.985 177.447 175.510 -0.081 0.000 1.019 428 N CA 1.359 54.394 53.050 -0.025 0.000 0.856 428 N CB -1.025 37.445 38.487 -0.028 0.000 0.993 428 N HN 0.620 nan 8.380 nan 0.000 0.426 429 G N -0.053 108.653 108.800 -0.156 0.000 2.459 429 G HA2 -0.240 3.811 3.960 0.151 0.000 0.217 429 G HA3 -0.240 3.811 3.960 0.151 0.000 0.217 429 G C 0.928 175.567 174.900 -0.434 0.000 1.183 429 G CA 0.775 45.647 45.100 -0.381 0.000 0.776 429 G HN 0.358 nan 8.290 nan 0.000 0.552 430 Y N -0.105 120.188 120.300 -0.012 0.000 2.462 430 Y HA 0.311 4.952 4.550 0.151 0.000 0.261 430 Y C 1.010 176.904 175.900 -0.010 0.000 1.146 430 Y CA -0.082 58.011 58.100 -0.013 0.000 1.283 430 Y CB 0.124 38.577 38.460 -0.013 0.000 1.090 430 Y HN 0.250 nan 8.280 nan 0.000 0.526 431 Q N 0.909 120.758 119.800 0.081 0.000 2.449 431 Q HA -0.178 4.253 4.340 0.151 0.000 0.351 431 Q C -0.741 175.302 176.000 0.072 0.000 1.456 431 Q CA 0.755 56.590 55.803 0.054 0.000 0.951 431 Q CB -1.788 26.969 28.738 0.031 0.000 1.153 431 Q HN 0.675 nan 8.270 nan 0.000 0.341 432 I N -3.206 117.411 120.570 0.079 0.000 3.195 432 I HA 0.716 4.977 4.170 0.151 0.000 0.313 432 I C 0.122 176.272 176.117 0.055 0.000 1.237 432 I CA -1.093 60.247 61.300 0.067 0.000 0.963 432 I CB 2.041 40.088 38.000 0.078 0.000 1.278 432 I HN 0.127 nan 8.210 nan 0.000 0.460 433 S N 2.470 118.196 115.700 0.044 0.000 2.592 433 S HA 0.315 4.876 4.470 0.151 0.000 0.271 433 S C 0.995 175.625 174.600 0.049 0.000 1.326 433 S CA -0.863 57.361 58.200 0.040 0.000 1.024 433 S CB 1.170 64.389 63.200 0.031 0.000 0.921 433 S HN 0.619 nan 8.310 nan 0.000 0.527 434 L N 0.578 121.829 121.223 0.048 0.000 2.349 434 L HA -0.041 4.390 4.340 0.151 0.000 0.220 434 L C 2.465 179.375 176.870 0.066 0.000 1.130 434 L CA 1.494 56.369 54.840 0.059 0.000 0.791 434 L CB -1.642 40.448 42.059 0.052 0.000 0.918 434 L HN 0.766 nan 8.230 nan 0.000 0.444 435 E N 0.428 120.659 120.200 0.052 0.000 2.021 435 E HA -0.145 4.296 4.350 0.151 0.000 0.189 435 E C 2.031 178.663 176.600 0.054 0.000 0.980 435 E CA 0.735 57.166 56.400 0.050 0.000 0.803 435 E CB 0.164 29.885 29.700 0.035 0.000 0.766 435 E HN 0.451 nan 8.360 nan 0.000 0.449 436 E N 0.692 120.917 120.200 0.041 0.000 2.070 436 E HA -0.209 4.231 4.350 0.151 0.000 0.197 436 E C 1.955 178.576 176.600 0.036 0.000 1.004 436 E CA 1.433 57.852 56.400 0.031 0.000 0.805 436 E CB -0.157 29.557 29.700 0.022 0.000 0.744 436 E HN 0.242 nan 8.360 nan 0.000 0.451 437 A N 1.140 123.991 122.820 0.053 0.000 1.908 437 A HA -0.242 4.168 4.320 0.151 0.000 0.218 437 A C 2.081 179.711 177.584 0.076 0.000 1.181 437 A CA 1.484 53.557 52.037 0.061 0.000 0.627 437 A CB -0.468 18.583 19.000 0.085 0.000 0.818 437 A HN 0.080 nan 8.150 nan 0.000 0.445 438 R N -0.488 120.088 120.500 0.126 0.000 2.083 438 R HA -0.174 4.257 4.340 0.151 0.000 0.237 438 R C 2.472 178.915 176.300 0.239 0.000 1.137 438 R CA 1.906 58.150 56.100 0.241 0.000 0.951 438 R CB -0.251 30.162 30.300 0.188 0.000 0.851 438 R HN 0.581 nan 8.270 nan 0.000 0.434 439 R N -0.426 120.149 120.500 0.125 0.000 2.082 439 R HA -0.116 4.314 4.340 0.151 0.000 0.234 439 R C 2.352 178.677 176.300 0.041 0.000 1.136 439 R CA 1.725 57.879 56.100 0.089 0.000 0.935 439 R CB -0.742 29.585 30.300 0.045 0.000 0.842 439 R HN 0.045 nan 8.270 nan 0.000 0.430 440 V N 1.602 121.511 119.914 -0.009 0.000 2.313 440 V HA -0.355 3.856 4.120 0.151 0.000 0.253 440 V C 2.366 178.395 176.094 -0.108 0.000 1.070 440 V CA 2.074 64.333 62.300 -0.068 0.000 1.057 440 V CB -0.480 31.279 31.823 -0.107 0.000 0.653 440 V HN 0.351 nan 8.190 nan 0.000 0.450 441 K N -1.307 118.991 120.400 -0.170 0.000 2.076 441 K HA -0.055 4.355 4.320 0.151 0.000 0.204 441 K C 1.711 177.992 176.600 -0.532 0.000 1.051 441 K CA 1.568 57.582 56.287 -0.454 0.000 0.949 441 K CB 0.007 32.047 32.500 -0.765 0.000 0.726 441 K HN 0.495 nan 8.250 nan 0.000 0.443 442 F N -0.357 119.600 119.950 0.012 0.000 2.746 442 F HA 0.243 4.861 4.527 0.151 0.000 0.313 442 F C 1.411 177.217 175.800 0.010 0.000 1.095 442 F CA -0.320 57.688 58.000 0.013 0.000 1.224 442 F CB -0.009 38.998 39.000 0.013 0.000 1.060 442 F HN 0.021 nan 8.300 nan 0.000 0.584 443 N N -0.052 118.732 118.700 0.141 0.000 2.058 443 N HA -0.095 4.736 4.740 0.151 0.000 0.191 443 N C 0.402 175.950 175.510 0.064 0.000 1.037 443 N CA 1.153 54.257 53.050 0.090 0.000 0.848 443 N CB -0.206 38.314 38.487 0.055 0.000 1.021 443 N HN -0.017 nan 8.380 nan 0.000 0.422 444 T N 1.791 116.370 114.554 0.041 0.000 2.761 444 T HA 0.087 4.528 4.350 0.151 0.000 0.287 444 T C 1.091 175.819 174.700 0.047 0.000 0.931 444 T CA -0.063 62.058 62.100 0.034 0.000 1.164 444 T CB 0.386 69.264 68.868 0.017 0.000 0.876 444 T HN 0.188 nan 8.240 nan 0.000 0.534 445 I N 0.587 121.188 120.570 0.051 0.000 3.783 445 I HA 0.225 4.486 4.170 0.151 0.000 0.310 445 I C 0.999 177.143 176.117 0.046 0.000 1.274 445 I CA -0.292 61.041 61.300 0.056 0.000 1.294 445 I CB -0.482 37.552 38.000 0.057 0.000 1.051 445 I HN 0.437 nan 8.210 nan 0.000 0.435 446 E N 1.227 121.453 120.200 0.043 0.000 2.392 446 E HA 0.139 4.580 4.350 0.151 0.000 0.256 446 E C 0.092 176.715 176.600 0.038 0.000 1.145 446 E CA 0.070 56.495 56.400 0.042 0.000 0.929 446 E CB 0.685 30.413 29.700 0.047 0.000 0.998 446 E HN 0.085 nan 8.360 nan 0.000 0.442 447 T N 0.368 114.945 114.554 0.039 0.000 3.046 447 T HA 0.033 4.473 4.350 0.151 0.000 0.242 447 T C 1.211 175.930 174.700 0.032 0.000 1.018 447 T CA 0.960 63.080 62.100 0.032 0.000 1.131 447 T CB 0.214 69.101 68.868 0.032 0.000 0.904 447 T HN 0.496 nan 8.240 nan 0.000 0.459 448 T N 0.301 114.882 114.554 0.045 0.000 3.048 448 T HA 0.456 4.896 4.350 0.151 0.000 0.254 448 T C -0.113 174.628 174.700 0.069 0.000 0.942 448 T CA -0.104 62.028 62.100 0.052 0.000 0.931 448 T CB 0.629 69.533 68.868 0.059 0.000 1.220 448 T HN 0.059 nan 8.240 nan 0.000 0.503 449 L N 1.531 122.799 121.223 0.074 0.000 2.341 449 L HA 0.702 5.133 4.340 0.151 0.000 0.278 449 L C -0.584 176.331 176.870 0.075 0.000 1.005 449 L CA -0.352 54.540 54.840 0.086 0.000 0.818 449 L CB 2.240 44.363 42.059 0.107 0.000 1.259 449 L HN 0.028 nan 8.230 nan 0.000 0.418 450 T N 0.038 114.636 114.554 0.074 0.000 2.883 450 T HA 0.355 4.796 4.350 0.151 0.000 0.301 450 T C -0.949 173.813 174.700 0.102 0.000 1.158 450 T CA -0.483 61.664 62.100 0.078 0.000 1.007 450 T CB 1.238 70.137 68.868 0.052 0.000 1.186 450 T HN 0.595 nan 8.240 nan 0.000 0.499 451 H N 1.120 120.202 119.070 0.019 0.000 2.671 451 H HA 0.686 5.333 4.556 0.151 0.000 0.372 451 H C -0.150 175.181 175.328 0.005 0.000 1.227 451 H CA 0.968 57.024 56.048 0.013 0.000 1.426 451 H CB 0.718 30.487 29.762 0.011 0.000 1.480 451 H HN 0.558 nan 8.280 nan 0.000 0.611 452 S N 1.214 116.497 115.700 -0.695 0.000 2.565 452 S HA 0.474 5.035 4.470 0.151 0.000 0.274 452 S C -1.686 172.627 174.600 -0.478 0.000 1.144 452 S CA -0.727 57.234 58.200 -0.398 0.000 0.849 452 S CB 0.660 63.731 63.200 -0.214 0.000 1.103 452 S HN 0.628 nan 8.310 nan 0.000 0.455 453 S N 1.063 116.615 115.700 -0.247 0.000 2.513 453 S HA 0.984 5.545 4.470 0.151 0.000 0.299 453 S C 0.040 174.564 174.600 -0.127 0.000 1.087 453 S CA -0.175 57.923 58.200 -0.170 0.000 1.012 453 S CB 1.422 64.566 63.200 -0.093 0.000 1.044 453 S HN 1.430 nan 8.310 nan 0.000 0.485 454 G N 1.611 110.343 108.800 -0.114 0.000 2.356 454 G HA2 0.548 4.598 3.960 0.151 0.000 0.294 454 G HA3 0.548 4.598 3.960 0.151 0.000 0.294 454 G C -3.512 171.323 174.900 -0.108 0.000 1.423 454 G CA -0.891 44.140 45.100 -0.116 0.000 0.806 454 G HN 0.480 nan 8.290 nan 0.000 0.527 455 P HA 0.516 nan 4.420 nan 0.000 0.269 455 P C 0.456 177.685 177.300 -0.118 0.000 1.252 455 P CA 0.198 63.234 63.100 -0.107 0.000 0.780 455 P CB 1.008 32.640 31.700 -0.114 0.000 0.829 456 A N 0.000 122.770 122.820 -0.083 0.000 2.254 456 A HA 0.000 4.411 4.320 0.151 0.000 0.244 456 A CA 0.000 51.994 52.037 -0.072 0.000 0.836 456 A CB 0.000 18.975 19.000 -0.041 0.000 0.831 456 A HN 0.000 nan 8.150 nan 0.000 0.486