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 1g3i_1_U DATA FIRST_RESID 2 DATA SEQUENCE SEMTPREIVS ELDQHIIGQA DAKRAVAIAL RNRWRRMQLQ EPLRHEVTPK DATA SEQUENCE NILMIGPTGV GKTEIARRLA KLANAPFIKV EAXXXXXXXX XXXEVDSIIR DATA SEQUENCE DLTDSAMKLV RQQEIAKNRX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXDDEA AKLINPEELK QKAIDAVEQN DATA SEQUENCE GIVFIDEIDK ICKKXXXSGA DVSREGVQRD LLPLVEGSTV STKHGMVKTD DATA SEQUENCE HILFIASGAF QVARPSDLIP ELQGRLPIRV ELTALSAADF ERILTEPHAS DATA SEQUENCE LTEQYKALMA TEGVNIAFTT DAVKKIAEAA FRVNEKTENI GARRLHTVME DATA SEQUENCE RLMDKISFSA SDMNGQTVNI DAAYVADALG EVVENEDLSR FIL 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 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.393 174.600 -0.345 0.000 1.055 2 S CA 0.000 58.181 58.200 -0.031 0.000 1.107 2 S CB 0.000 63.218 63.200 0.029 0.000 0.593 3 E N 0.587 120.309 120.200 -0.798 0.000 2.433 3 E HA 0.658 5.008 4.350 0.000 0.000 0.278 3 E C -0.326 175.758 176.600 -0.859 0.000 0.976 3 E CA -0.595 55.258 56.400 -0.911 0.000 0.793 3 E CB 1.026 30.014 29.700 -1.186 0.000 1.311 3 E HN 0.170 nan 8.360 nan 0.000 0.460 4 M N -0.147 119.142 119.600 -0.518 0.000 1.703 4 M HA 0.314 4.794 4.480 0.000 0.000 0.160 4 M C 0.415 176.559 176.300 -0.259 0.000 1.205 4 M CA 0.124 55.234 55.300 -0.317 0.000 0.775 4 M CB 0.263 32.748 32.600 -0.192 0.000 1.051 4 M HN 0.440 nan 8.290 nan 0.000 0.417 5 T N -0.310 114.179 114.554 -0.108 0.000 2.906 5 T HA 0.398 4.749 4.350 0.000 0.000 0.295 5 T C -2.087 172.608 174.700 -0.009 0.000 1.061 5 T CA -2.277 59.814 62.100 -0.014 0.000 1.000 5 T CB 1.452 70.336 68.868 0.027 0.000 1.103 5 T HN 0.351 nan 8.240 nan 0.000 0.486 6 P HA -0.119 nan 4.420 nan 0.000 0.214 6 P C 1.413 178.717 177.300 0.007 0.000 1.163 6 P CA 1.007 64.114 63.100 0.013 0.000 0.883 6 P CB 0.158 31.876 31.700 0.030 0.000 0.788 7 R N 0.434 120.942 120.500 0.014 0.000 2.204 7 R HA -0.187 4.153 4.340 0.000 0.000 0.253 7 R C 2.205 178.506 176.300 0.002 0.000 1.172 7 R CA 1.896 58.002 56.100 0.010 0.000 0.994 7 R CB -0.651 29.658 30.300 0.015 0.000 0.874 7 R HN 0.366 nan 8.270 nan 0.000 0.462 8 E N -1.252 118.946 120.200 -0.003 0.000 2.201 8 E HA 0.052 4.402 4.350 0.000 0.000 0.193 8 E C 1.909 178.499 176.600 -0.016 0.000 0.957 8 E CA 0.604 56.998 56.400 -0.010 0.000 0.858 8 E CB 0.041 29.731 29.700 -0.018 0.000 0.816 8 E HN 0.281 nan 8.360 nan 0.000 0.475 9 I N 1.396 121.952 120.570 -0.023 0.000 2.248 9 I HA -0.301 3.869 4.170 0.000 0.000 0.248 9 I C 2.301 178.407 176.117 -0.018 0.000 1.107 9 I CA 0.889 62.171 61.300 -0.031 0.000 1.373 9 I CB -0.522 37.456 38.000 -0.036 0.000 1.055 9 I HN -0.012 nan 8.210 nan 0.000 0.418 10 V N 0.577 120.484 119.914 -0.010 0.000 2.214 10 V HA -0.331 3.789 4.120 0.000 0.000 0.247 10 V C 2.485 178.579 176.094 -0.000 0.000 1.051 10 V CA 2.487 64.784 62.300 -0.005 0.000 1.003 10 V CB -0.935 30.887 31.823 -0.002 0.000 0.635 10 V HN 0.400 nan 8.190 nan 0.000 0.447 11 S N -0.856 114.844 115.700 -0.000 0.000 2.440 11 S HA -0.281 4.189 4.470 0.000 0.000 0.240 11 S C 1.901 176.511 174.600 0.016 0.000 1.014 11 S CA 1.808 60.010 58.200 0.003 0.000 0.980 11 S CB -0.393 62.808 63.200 0.000 0.000 0.775 11 S HN 0.749 nan 8.310 nan 0.000 0.499 12 E N 0.379 120.590 120.200 0.018 0.000 2.385 12 E HA 0.098 4.448 4.350 0.000 0.000 0.194 12 E C 1.574 178.225 176.600 0.084 0.000 1.013 12 E CA 0.205 56.631 56.400 0.043 0.000 0.866 12 E CB 0.073 29.779 29.700 0.011 0.000 0.832 12 E HN 0.457 nan 8.360 nan 0.000 0.500 13 L N 0.499 121.753 121.223 0.051 0.000 2.416 13 L HA 0.030 4.370 4.340 0.000 0.000 0.216 13 L C 0.948 177.868 176.870 0.084 0.000 1.098 13 L CA 0.170 55.050 54.840 0.066 0.000 0.840 13 L CB 0.128 42.190 42.059 0.005 0.000 0.981 13 L HN -0.028 nan 8.230 nan 0.000 0.462 14 D N 0.557 120.980 120.400 0.039 0.000 2.368 14 D HA -0.101 4.539 4.640 0.000 0.000 0.250 14 D C 1.334 177.613 176.300 -0.036 0.000 1.142 14 D CA 0.723 54.723 54.000 0.000 0.000 0.925 14 D CB 0.101 40.892 40.800 -0.014 0.000 0.896 14 D HN 0.447 nan 8.370 nan 0.000 0.525 15 Q N -1.400 118.390 119.800 -0.017 0.000 2.164 15 Q HA 0.123 4.463 4.340 0.000 0.000 0.226 15 Q C 0.296 176.006 176.000 -0.483 0.000 0.813 15 Q CA 0.127 55.794 55.803 -0.228 0.000 0.978 15 Q CB 0.676 29.313 28.738 -0.168 0.000 1.149 15 Q HN 0.363 nan 8.270 nan 0.000 0.489 16 H N -1.255 117.808 119.070 -0.011 0.000 3.876 16 H HA 0.337 4.893 4.556 0.000 0.000 0.262 16 H C -0.177 175.133 175.328 -0.031 0.000 1.158 16 H CA 0.015 56.058 56.048 -0.009 0.000 1.170 16 H CB 1.481 31.238 29.762 -0.008 0.000 1.528 16 H HN -0.062 nan 8.280 nan 0.000 0.689 17 I N 1.532 122.141 120.570 0.065 0.000 2.854 17 I HA 0.148 4.318 4.170 0.000 0.000 0.280 17 I C -1.045 175.062 176.117 -0.017 0.000 1.482 17 I CA -0.635 60.672 61.300 0.011 0.000 0.884 17 I CB 1.283 39.288 38.000 0.009 0.000 1.600 17 I HN 0.031 nan 8.210 nan 0.000 0.585 18 I N 3.511 124.057 120.570 -0.041 0.000 2.634 18 I HA 0.688 4.858 4.170 0.000 0.000 0.284 18 I C 0.998 177.085 176.117 -0.050 0.000 1.124 18 I CA 1.358 62.629 61.300 -0.049 0.000 1.417 18 I CB 0.488 38.450 38.000 -0.063 0.000 1.396 18 I HN 0.672 nan 8.210 nan 0.000 0.571 19 G N 5.003 113.780 108.800 -0.038 0.000 2.418 19 G HA2 -0.020 3.940 3.960 0.000 0.000 0.206 19 G HA3 -0.020 3.940 3.960 0.000 0.000 0.206 19 G C -0.323 174.565 174.900 -0.020 0.000 1.202 19 G CA -0.247 44.833 45.100 -0.033 0.000 1.061 19 G HN 0.898 nan 8.290 nan 0.000 0.563 20 Q N -1.878 117.913 119.800 -0.014 0.000 1.233 20 Q HA 0.020 4.360 4.340 0.000 0.000 0.411 20 Q C 1.208 177.206 176.000 -0.003 0.000 1.001 20 Q CA 3.528 59.328 55.803 -0.005 0.000 0.547 20 Q CB -1.544 27.192 28.738 -0.003 0.000 4.952 20 Q HN 2.864 nan 8.270 nan 0.000 0.552 21 A N -1.524 121.297 122.820 0.001 0.000 3.522 21 A HA -0.053 4.267 4.320 0.000 0.000 0.100 21 A C 0.726 178.313 177.584 0.006 0.000 1.309 21 A CA 0.611 52.649 52.037 0.002 0.000 1.277 21 A CB -1.053 17.949 19.000 0.002 0.000 0.983 21 A HN 0.575 nan 8.150 nan 0.000 0.456 22 D N 1.462 121.866 120.400 0.008 0.000 2.280 22 D HA -0.084 4.556 4.640 0.000 0.000 0.206 22 D C 1.936 178.244 176.300 0.013 0.000 0.988 22 D CA 1.575 55.581 54.000 0.011 0.000 0.886 22 D CB -0.278 40.529 40.800 0.012 0.000 0.914 22 D HN 0.607 nan 8.370 nan 0.000 0.473 23 A N 1.962 124.789 122.820 0.012 0.000 1.821 23 A HA -0.238 4.082 4.320 0.000 0.000 0.215 23 A C 2.130 179.722 177.584 0.013 0.000 1.216 23 A CA 1.654 53.700 52.037 0.015 0.000 0.615 23 A CB -0.547 18.461 19.000 0.013 0.000 0.862 23 A HN 0.115 nan 8.150 nan 0.000 0.450 24 K N -0.578 119.826 120.400 0.006 0.000 2.032 24 K HA -0.243 4.077 4.320 0.000 0.000 0.218 24 K C 2.282 178.885 176.600 0.005 0.000 1.054 24 K CA 1.897 58.184 56.287 0.001 0.000 0.941 24 K CB -0.356 32.142 32.500 -0.004 0.000 0.720 24 K HN 0.366 nan 8.250 nan 0.000 0.449 25 R N 0.251 120.756 120.500 0.008 0.000 2.162 25 R HA -0.248 4.092 4.340 0.000 0.000 0.245 25 R C 2.459 178.769 176.300 0.017 0.000 1.129 25 R CA 1.956 58.063 56.100 0.011 0.000 0.940 25 R CB -0.655 29.652 30.300 0.012 0.000 0.875 25 R HN 0.351 nan 8.270 nan 0.000 0.437 26 A N 0.187 123.019 122.820 0.020 0.000 2.015 26 A HA -0.068 4.252 4.320 0.000 0.000 0.219 26 A C 2.305 179.907 177.584 0.030 0.000 1.163 26 A CA 1.186 53.238 52.037 0.026 0.000 0.646 26 A CB -0.201 18.815 19.000 0.027 0.000 0.806 26 A HN 0.163 nan 8.150 nan 0.000 0.448 27 V N -0.249 119.680 119.914 0.024 0.000 2.427 27 V HA -0.204 3.917 4.120 0.000 0.000 0.248 27 V C 2.953 179.055 176.094 0.013 0.000 1.051 27 V CA 1.742 64.055 62.300 0.022 0.000 1.048 27 V CB -1.198 30.629 31.823 0.006 0.000 0.666 27 V HN 0.606 nan 8.190 nan 0.000 0.456 28 A N 1.447 124.273 122.820 0.010 0.000 1.832 28 A HA -0.156 4.164 4.320 0.000 0.000 0.214 28 A C 2.124 179.724 177.584 0.026 0.000 1.200 28 A CA 1.810 53.852 52.037 0.009 0.000 0.610 28 A CB -0.707 18.297 19.000 0.007 0.000 0.842 28 A HN 0.644 nan 8.150 nan 0.000 0.444 29 I N -2.369 118.220 120.570 0.032 0.000 2.874 29 I HA -0.173 3.997 4.170 0.000 0.000 0.271 29 I C 2.007 178.154 176.117 0.050 0.000 1.263 29 I CA 1.390 62.716 61.300 0.043 0.000 1.443 29 I CB -0.436 37.586 38.000 0.038 0.000 1.100 29 I HN 0.208 nan 8.210 nan 0.000 0.480 30 A N 1.393 124.240 122.820 0.046 0.000 1.935 30 A HA 0.042 4.362 4.320 0.000 0.000 0.214 30 A C 2.161 179.778 177.584 0.054 0.000 1.178 30 A CA 0.962 53.031 52.037 0.052 0.000 0.640 30 A CB -0.539 18.492 19.000 0.052 0.000 0.825 30 A HN 0.456 nan 8.150 nan 0.000 0.447 31 L N -0.511 120.737 121.223 0.042 0.000 2.179 31 L HA 0.090 4.430 4.340 0.000 0.000 0.208 31 L C 2.262 179.182 176.870 0.082 0.000 1.096 31 L CA 1.847 56.709 54.840 0.037 0.000 0.779 31 L CB -0.520 41.536 42.059 -0.006 0.000 0.922 31 L HN 0.335 nan 8.230 nan 0.000 0.443 32 R N -0.010 120.549 120.500 0.098 0.000 2.092 32 R HA -0.066 4.274 4.340 0.000 0.000 0.231 32 R C 1.820 178.236 176.300 0.193 0.000 1.119 32 R CA 1.429 57.636 56.100 0.178 0.000 0.970 32 R CB -0.539 29.846 30.300 0.141 0.000 0.864 32 R HN 0.401 nan 8.270 nan 0.000 0.440 33 N N 0.187 118.959 118.700 0.119 0.000 2.521 33 N HA -0.067 4.673 4.740 0.000 0.000 0.188 33 N C 0.980 176.545 175.510 0.091 0.000 1.146 33 N CA 0.467 53.571 53.050 0.089 0.000 0.893 33 N CB 0.076 38.601 38.487 0.063 0.000 0.975 33 N HN 0.239 nan 8.380 nan 0.000 0.451 34 R N -1.223 119.351 120.500 0.123 0.000 2.362 34 R HA 0.016 4.356 4.340 0.000 0.000 0.227 34 R C 1.247 177.653 176.300 0.176 0.000 0.905 34 R CA -0.046 56.120 56.100 0.111 0.000 1.067 34 R CB 0.162 30.515 30.300 0.089 0.000 1.078 34 R HN 0.156 nan 8.270 nan 0.000 0.516 35 W N 0.349 121.641 121.300 -0.014 0.000 2.922 35 W HA 0.145 4.805 4.660 0.000 0.000 0.260 35 W C 1.266 177.775 176.519 -0.016 0.000 1.088 35 W CA 0.300 57.635 57.345 -0.017 0.000 1.694 35 W CB 0.131 29.583 29.460 -0.014 0.000 1.064 35 W HN -0.211 nan 8.180 nan 0.000 0.611 36 R N 1.033 121.478 120.500 -0.092 0.000 2.249 36 R HA -0.125 4.215 4.340 0.000 0.000 0.230 36 R C 1.997 178.191 176.300 -0.178 0.000 1.121 36 R CA 1.272 57.215 56.100 -0.263 0.000 0.997 36 R CB -0.812 29.418 30.300 -0.118 0.000 0.867 36 R HN 0.373 nan 8.270 nan 0.000 0.465 37 R N -0.020 120.428 120.500 -0.087 0.000 2.161 37 R HA -0.003 4.337 4.340 0.000 0.000 0.213 37 R C 1.933 178.182 176.300 -0.084 0.000 1.055 37 R CA 0.574 56.637 56.100 -0.063 0.000 0.996 37 R CB -0.009 30.278 30.300 -0.021 0.000 0.901 37 R HN -0.020 nan 8.270 nan 0.000 0.456 38 M N 1.001 120.546 119.600 -0.092 0.000 2.123 38 M HA -0.054 4.426 4.480 0.000 0.000 0.263 38 M C 0.569 176.807 176.300 -0.105 0.000 1.069 38 M CA 1.708 56.965 55.300 -0.072 0.000 1.133 38 M CB 0.151 32.754 32.600 0.004 0.000 1.356 38 M HN -0.064 nan 8.290 nan 0.000 0.415 39 Q N 0.927 120.614 119.800 -0.187 0.000 3.047 39 Q HA 0.373 4.713 4.340 0.000 0.000 0.273 39 Q C -1.357 174.573 176.000 -0.118 0.000 1.243 39 Q CA 0.501 56.204 55.803 -0.166 0.000 0.929 39 Q CB -0.698 27.890 28.738 -0.250 0.000 1.721 39 Q HN 0.409 nan 8.270 nan 0.000 0.471 40 L N -0.071 121.105 121.223 -0.078 0.000 2.466 40 L HA 0.293 4.633 4.340 0.000 0.000 0.258 40 L C 0.417 177.271 176.870 -0.026 0.000 0.973 40 L CA -1.218 53.592 54.840 -0.051 0.000 0.826 40 L CB 2.113 44.144 42.059 -0.046 0.000 1.372 40 L HN 0.339 nan 8.230 nan 0.000 0.409 41 Q N 0.510 120.302 119.800 -0.013 0.000 3.001 41 Q HA -0.062 4.278 4.340 0.000 0.000 0.190 41 Q C 0.465 176.478 176.000 0.021 0.000 1.201 41 Q CA 0.118 55.921 55.803 0.000 0.000 1.308 41 Q CB 0.485 29.224 28.738 0.003 0.000 1.467 41 Q HN 0.619 nan 8.270 nan 0.000 0.706 42 E N 0.542 120.757 120.200 0.026 0.000 2.028 42 E HA -0.045 4.305 4.350 0.000 0.000 0.190 42 E C -0.999 175.697 176.600 0.159 0.000 0.984 42 E CA 1.040 57.463 56.400 0.039 0.000 0.800 42 E CB -1.204 28.486 29.700 -0.016 0.000 0.758 42 E HN 0.464 nan 8.360 nan 0.000 0.448 43 P HA -0.164 nan 4.420 nan 0.000 0.205 43 P C 0.329 177.717 177.300 0.146 0.000 1.181 43 P CA 1.319 64.546 63.100 0.213 0.000 0.933 43 P CB -0.096 31.666 31.700 0.102 0.000 0.775 44 L N -0.731 120.529 121.223 0.062 0.000 3.163 44 L HA 0.047 4.387 4.340 0.000 0.000 0.261 44 L C 1.979 178.861 176.870 0.019 0.000 1.313 44 L CA 0.534 55.383 54.840 0.016 0.000 1.111 44 L CB -0.836 41.224 42.059 0.002 0.000 1.511 44 L HN 0.070 nan 8.230 nan 0.000 0.419 45 R N -0.596 119.943 120.500 0.066 0.000 3.749 45 R HA -0.015 4.325 4.340 0.000 0.000 0.142 45 R C 2.199 178.543 176.300 0.075 0.000 0.750 45 R CA 0.003 56.131 56.100 0.047 0.000 1.004 45 R CB -0.036 30.292 30.300 0.048 0.000 1.509 45 R HN 0.516 nan 8.270 nan 0.000 0.494 46 H N 1.597 120.695 119.070 0.047 0.000 2.561 46 H HA -0.007 4.550 4.556 0.000 0.000 0.278 46 H C -0.544 174.942 175.328 0.264 0.000 1.014 46 H CA 0.970 57.134 56.048 0.192 0.000 1.211 46 H CB 0.017 29.872 29.762 0.156 0.000 1.365 46 H HN 0.429 nan 8.280 nan 0.000 0.594 47 E N 0.218 120.260 120.200 -0.262 0.000 3.303 47 E HA 0.428 4.778 4.350 0.000 0.000 0.215 47 E C -0.890 175.674 176.600 -0.061 0.000 1.181 47 E CA -0.705 55.567 56.400 -0.213 0.000 0.998 47 E CB 0.945 30.410 29.700 -0.393 0.000 1.312 47 E HN 0.085 nan 8.360 nan 0.000 0.412 48 V N 1.871 121.811 119.914 0.043 0.000 4.346 48 V HA 0.056 4.176 4.120 0.000 0.000 0.603 48 V C -0.424 175.730 176.094 0.099 0.000 1.862 48 V CA -0.166 62.160 62.300 0.045 0.000 2.819 48 V CB 0.787 32.624 31.823 0.023 0.000 0.917 48 V HN 0.585 nan 8.190 nan 0.000 0.608 49 T N 4.588 119.204 114.554 0.102 0.000 2.867 49 T HA 0.077 4.427 4.350 0.000 0.000 0.290 49 T C -2.035 172.729 174.700 0.106 0.000 1.025 49 T CA 0.388 62.557 62.100 0.114 0.000 1.146 49 T CB 0.439 69.339 68.868 0.052 0.000 1.024 49 T HN 0.501 nan 8.240 nan 0.000 0.519 50 P HA 0.063 nan 4.420 nan 0.000 0.272 50 P C -0.228 177.128 177.300 0.094 0.000 1.243 50 P CA -0.174 62.988 63.100 0.104 0.000 0.803 50 P CB 0.409 32.173 31.700 0.108 0.000 0.974 51 K N 2.136 122.586 120.400 0.084 0.000 2.354 51 K HA 0.285 4.605 4.320 0.000 0.000 0.257 51 K C -0.121 176.534 176.600 0.092 0.000 1.062 51 K CA -0.347 55.986 56.287 0.077 0.000 0.971 51 K CB -0.111 32.424 32.500 0.059 0.000 1.305 51 K HN 0.351 nan 8.250 nan 0.000 0.449 52 N N 2.362 121.132 118.700 0.116 0.000 2.381 52 N HA 0.161 4.901 4.740 0.000 0.000 0.241 52 N C 0.236 175.808 175.510 0.103 0.000 1.279 52 N CA 0.351 53.488 53.050 0.145 0.000 0.896 52 N CB 0.935 39.539 38.487 0.195 0.000 1.118 52 N HN 0.380 nan 8.380 nan 0.000 0.438 53 I N 1.089 121.727 120.570 0.113 0.000 2.740 53 I HA 0.377 4.547 4.170 0.000 0.000 0.303 53 I C -0.470 175.679 176.117 0.053 0.000 1.044 53 I CA -0.711 60.636 61.300 0.078 0.000 1.064 53 I CB 1.834 39.887 38.000 0.087 0.000 1.249 53 I HN 0.109 nan 8.210 nan 0.000 0.433 54 L N 5.516 126.742 121.223 0.005 0.000 2.372 54 L HA 0.509 4.849 4.340 0.000 0.000 0.273 54 L C -0.676 176.142 176.870 -0.088 0.000 0.989 54 L CA -0.397 54.404 54.840 -0.067 0.000 0.841 54 L CB 1.683 43.679 42.059 -0.105 0.000 1.225 54 L HN 0.499 nan 8.230 nan 0.000 0.414 55 M N 4.753 124.302 119.600 -0.085 0.000 2.084 55 M HA 0.410 4.890 4.480 0.000 0.000 0.351 55 M C -0.490 175.719 176.300 -0.151 0.000 1.240 55 M CA -0.124 55.139 55.300 -0.062 0.000 1.083 55 M CB 1.166 33.788 32.600 0.037 0.000 1.593 55 M HN 0.448 nan 8.290 nan 0.000 0.463 56 I N 3.404 123.894 120.570 -0.133 0.000 2.306 56 I HA 0.607 4.777 4.170 0.000 0.000 0.288 56 I C 0.460 176.549 176.117 -0.047 0.000 1.036 56 I CA -0.243 60.968 61.300 -0.148 0.000 1.221 56 I CB 0.941 38.874 38.000 -0.111 0.000 1.385 56 I HN 0.803 nan 8.210 nan 0.000 0.472 57 G N 6.074 114.859 108.800 -0.025 0.000 2.519 57 G HA2 0.431 4.391 3.960 0.000 0.000 0.292 57 G HA3 0.431 4.391 3.960 0.000 0.000 0.292 57 G C -3.176 171.748 174.900 0.039 0.000 1.507 57 G CA -0.828 44.284 45.100 0.019 0.000 0.806 57 G HN 0.195 nan 8.290 nan 0.000 0.523 58 P HA 0.170 nan 4.420 nan 0.000 0.279 58 P C 0.211 177.550 177.300 0.066 0.000 1.278 58 P CA 0.397 63.537 63.100 0.067 0.000 0.846 58 P CB 0.340 32.087 31.700 0.079 0.000 1.218 59 T N -0.279 114.317 114.554 0.070 0.000 3.053 59 T HA 0.529 4.879 4.350 0.000 0.000 0.363 59 T C 0.544 175.286 174.700 0.069 0.000 1.239 59 T CA 0.306 62.447 62.100 0.067 0.000 1.071 59 T CB -0.088 68.817 68.868 0.062 0.000 1.089 59 T HN 0.688 nan 8.240 nan 0.000 0.527 60 G N 1.132 109.969 108.800 0.061 0.000 2.977 60 G HA2 -0.213 3.747 3.960 0.000 0.000 0.211 60 G HA3 -0.213 3.747 3.960 0.000 0.000 0.211 60 G C 1.079 175.991 174.900 0.020 0.000 0.994 60 G CA 0.088 45.215 45.100 0.045 0.000 0.795 60 G HN 0.816 nan 8.290 nan 0.000 0.518 61 V N 0.093 120.028 119.914 0.035 0.000 3.444 61 V HA 0.493 4.613 4.120 0.000 0.000 0.271 61 V C 1.354 177.450 176.094 0.003 0.000 1.188 61 V CA 0.979 63.285 62.300 0.011 0.000 1.168 61 V CB -0.810 31.032 31.823 0.032 0.000 0.810 61 V HN 2.227 nan 8.190 nan 0.000 0.500 62 G N 0.749 109.562 108.800 0.022 0.000 3.129 62 G HA2 -0.173 3.787 3.960 0.000 0.000 0.385 62 G HA3 -0.173 3.787 3.960 0.000 0.000 0.385 62 G C -0.062 174.870 174.900 0.053 0.000 1.046 62 G CA 0.250 45.366 45.100 0.027 0.000 0.933 62 G HN 0.506 nan 8.290 nan 0.000 0.424 63 K N 0.522 120.989 120.400 0.112 0.000 2.474 63 K HA 0.131 4.451 4.320 0.000 0.000 0.204 63 K C 2.213 178.956 176.600 0.239 0.000 1.220 63 K CA 0.764 57.171 56.287 0.200 0.000 0.966 63 K CB 0.593 33.246 32.500 0.254 0.000 1.049 63 K HN 0.396 nan 8.250 nan 0.000 0.554 64 T N 1.290 115.929 114.554 0.142 0.000 3.009 64 T HA 0.009 4.359 4.350 0.000 0.000 0.258 64 T C 1.453 176.017 174.700 -0.226 0.000 1.063 64 T CA 0.714 62.726 62.100 -0.147 0.000 1.139 64 T CB 0.172 69.131 68.868 0.151 0.000 0.890 64 T HN 0.063 nan 8.240 nan 0.000 0.471 65 E N 1.450 121.592 120.200 -0.097 0.000 2.051 65 E HA -0.001 4.349 4.350 0.000 0.000 0.192 65 E C 2.080 178.578 176.600 -0.170 0.000 0.991 65 E CA 0.865 57.198 56.400 -0.112 0.000 0.799 65 E CB -0.293 29.380 29.700 -0.045 0.000 0.748 65 E HN 0.486 nan 8.360 nan 0.000 0.449 66 I N 0.504 120.995 120.570 -0.132 0.000 2.916 66 I HA -0.179 3.991 4.170 0.000 0.000 0.267 66 I C 1.980 177.975 176.117 -0.203 0.000 1.263 66 I CA 0.679 61.902 61.300 -0.128 0.000 1.471 66 I CB -0.151 37.817 38.000 -0.053 0.000 1.089 66 I HN -0.031 nan 8.210 nan 0.000 0.468 67 A N 0.258 122.874 122.820 -0.339 0.000 2.197 67 A HA 0.021 4.341 4.320 0.000 0.000 0.210 67 A C 2.330 179.465 177.584 -0.749 0.000 1.180 67 A CA 0.080 51.860 52.037 -0.428 0.000 0.846 67 A CB -0.122 18.434 19.000 -0.740 0.000 0.884 67 A HN 0.274 nan 8.150 nan 0.000 0.487 68 R N -0.659 119.409 120.500 -0.719 0.000 2.112 68 R HA 0.092 4.432 4.340 0.000 0.000 0.216 68 R C 0.722 176.635 176.300 -0.646 0.000 1.080 68 R CA 0.306 55.846 56.100 -0.933 0.000 0.996 68 R CB 0.031 30.077 30.300 -0.423 0.000 0.902 68 R HN 0.066 nan 8.270 nan 0.000 0.449 69 R N 1.142 121.386 120.500 -0.428 0.000 3.298 69 R HA 0.067 4.407 4.340 0.000 0.000 0.249 69 R C 0.044 176.165 176.300 -0.298 0.000 1.563 69 R CA 0.183 56.078 56.100 -0.340 0.000 1.378 69 R CB 0.093 30.223 30.300 -0.283 0.000 1.250 69 R HN 0.200 nan 8.270 nan 0.000 0.580 70 L N -1.796 119.205 121.223 -0.369 0.000 3.521 70 L HA 0.329 4.669 4.340 0.000 0.000 0.323 70 L C 0.823 177.519 176.870 -0.290 0.000 1.268 70 L CA 0.308 54.984 54.840 -0.274 0.000 1.064 70 L CB 0.827 42.750 42.059 -0.227 0.000 1.455 70 L HN 0.083 nan 8.230 nan 0.000 0.622 71 A N -1.211 121.379 122.820 -0.384 0.000 1.975 71 A HA 0.295 4.615 4.320 0.000 0.000 0.197 71 A C 1.761 179.221 177.584 -0.207 0.000 1.537 71 A CA 0.036 51.894 52.037 -0.299 0.000 0.972 71 A CB 0.180 18.906 19.000 -0.456 0.000 1.019 71 A HN 0.065 nan 8.150 nan 0.000 0.488 72 K N -0.318 119.941 120.400 -0.236 0.000 2.243 72 K HA 0.216 4.536 4.320 0.000 0.000 0.201 72 K C -0.173 176.332 176.600 -0.157 0.000 1.051 72 K CA 0.629 56.812 56.287 -0.174 0.000 0.970 72 K CB -0.049 32.341 32.500 -0.184 0.000 0.755 72 K HN 0.335 nan 8.250 nan 0.000 0.465 73 L N 0.231 121.347 121.223 -0.178 0.000 3.048 73 L HA 0.287 4.627 4.340 0.000 0.000 0.234 73 L C 0.382 177.169 176.870 -0.138 0.000 1.318 73 L CA -0.085 54.666 54.840 -0.149 0.000 1.109 73 L CB 0.623 42.590 42.059 -0.154 0.000 1.480 73 L HN 0.083 nan 8.230 nan 0.000 0.495 74 A N -0.577 122.165 122.820 -0.131 0.000 2.399 74 A HA 0.051 4.371 4.320 0.000 0.000 0.218 74 A C 0.543 178.065 177.584 -0.104 0.000 2.864 74 A CA -0.404 51.559 52.037 -0.123 0.000 1.547 74 A CB -0.820 18.108 19.000 -0.119 0.000 0.283 74 A HN 0.345 nan 8.150 nan 0.000 0.542 75 N N -0.094 118.547 118.700 -0.099 0.000 2.513 75 N HA 0.034 4.774 4.740 0.000 0.000 0.300 75 N C -0.390 175.088 175.510 -0.054 0.000 1.359 75 N CA 0.649 53.655 53.050 -0.074 0.000 0.673 75 N CB -0.259 38.189 38.487 -0.066 0.000 0.980 75 N HN 1.824 nan 8.380 nan 0.000 0.515 76 A N 3.538 126.334 122.820 -0.040 0.000 2.583 76 A HA 0.539 4.859 4.320 0.000 0.000 0.298 76 A C -2.905 174.693 177.584 0.024 0.000 1.055 76 A CA -0.960 51.069 52.037 -0.012 0.000 0.714 76 A CB 1.270 20.262 19.000 -0.013 0.000 1.277 76 A HN 0.177 nan 8.150 nan 0.000 0.406 77 P HA 0.314 nan 4.420 nan 0.000 0.260 77 P C -0.969 176.409 177.300 0.130 0.000 1.185 77 P CA 0.665 63.796 63.100 0.051 0.000 0.763 77 P CB -0.046 31.658 31.700 0.007 0.000 0.776 78 F N 5.425 125.349 119.950 -0.043 0.000 2.523 78 F HA 0.772 5.299 4.527 0.000 0.000 0.329 78 F C -0.659 175.135 175.800 -0.010 0.000 1.061 78 F CA -1.296 56.683 58.000 -0.036 0.000 0.967 78 F CB 1.217 40.185 39.000 -0.054 0.000 1.218 78 F HN 0.146 nan 8.300 nan 0.000 0.480 79 I N 3.703 123.796 120.570 -0.795 0.000 2.750 79 I HA 0.243 4.413 4.170 0.000 0.000 0.284 79 I C -1.891 173.884 176.117 -0.569 0.000 1.498 79 I CA -0.412 60.584 61.300 -0.507 0.000 1.078 79 I CB 1.444 39.322 38.000 -0.203 0.000 1.423 79 I HN 0.607 nan 8.210 nan 0.000 0.423 80 K N 6.883 127.062 120.400 -0.368 0.000 2.159 80 K HA 0.887 5.207 4.320 0.000 0.000 0.266 80 K C -1.279 175.302 176.600 -0.033 0.000 0.975 80 K CA -0.669 55.556 56.287 -0.104 0.000 0.865 80 K CB 1.500 34.042 32.500 0.071 0.000 1.087 80 K HN 0.507 nan 8.250 nan 0.000 0.446 81 V N 0.287 120.192 119.914 -0.015 0.000 2.823 81 V HA 0.535 4.655 4.120 0.000 0.000 0.312 81 V C -1.107 174.971 176.094 -0.027 0.000 1.072 81 V CA -0.964 61.325 62.300 -0.019 0.000 0.937 81 V CB 1.668 33.479 31.823 -0.020 0.000 1.013 81 V HN 0.819 nan 8.190 nan 0.000 0.430 82 E N 2.684 122.876 120.200 -0.014 0.000 2.101 82 E HA 0.720 5.070 4.350 0.000 0.000 0.260 82 E C 0.342 176.934 176.600 -0.015 0.000 0.897 82 E CA 0.090 56.482 56.400 -0.014 0.000 0.744 82 E CB 1.003 30.706 29.700 0.004 0.000 1.140 82 E HN 1.254 nan 8.360 nan 0.000 0.419 96 V N 1.544 121.459 119.914 0.002 0.000 2.788 96 V HA 0.058 4.178 4.120 0.000 0.000 0.241 96 V C 1.031 177.132 176.094 0.011 0.000 1.083 96 V CA 1.158 63.459 62.300 0.001 0.000 1.103 96 V CB -0.100 31.720 31.823 -0.005 0.000 0.800 96 V HN 0.686 nan 8.190 nan 0.000 0.476 97 D N 1.315 121.723 120.400 0.014 0.000 2.312 97 D HA -0.102 4.538 4.640 0.000 0.000 0.211 97 D C 2.280 178.593 176.300 0.021 0.000 0.964 97 D CA 1.501 55.514 54.000 0.022 0.000 0.877 97 D CB -0.057 40.754 40.800 0.020 0.000 0.924 97 D HN 0.581 nan 8.370 nan 0.000 0.515 98 S N 0.544 116.253 115.700 0.015 0.000 2.465 98 S HA -0.120 4.350 4.470 0.000 0.000 0.241 98 S C 2.034 176.640 174.600 0.010 0.000 1.000 98 S CA 0.358 58.565 58.200 0.012 0.000 0.964 98 S CB -0.604 62.601 63.200 0.009 0.000 0.763 98 S HN 0.300 nan 8.310 nan 0.000 0.512 99 I N 0.408 120.989 120.570 0.018 0.000 2.546 99 I HA -0.058 4.112 4.170 0.000 0.000 0.255 99 I C 1.971 178.100 176.117 0.020 0.000 1.163 99 I CA 0.695 62.008 61.300 0.021 0.000 1.457 99 I CB -0.244 37.785 38.000 0.048 0.000 1.092 99 I HN 0.312 nan 8.210 nan 0.000 0.434 100 I N 0.331 120.917 120.570 0.026 0.000 2.556 100 I HA -0.092 4.078 4.170 0.000 0.000 0.251 100 I C 2.567 178.679 176.117 -0.007 0.000 1.105 100 I CA 1.003 62.312 61.300 0.015 0.000 1.436 100 I CB -1.018 37.001 38.000 0.032 0.000 1.139 100 I HN 0.192 nan 8.210 nan 0.000 0.438 101 R N 1.071 121.571 120.500 0.000 0.000 2.170 101 R HA -0.219 4.121 4.340 0.000 0.000 0.242 101 R C 1.242 177.530 176.300 -0.021 0.000 1.145 101 R CA 1.905 58.002 56.100 -0.005 0.000 0.984 101 R CB 0.036 30.343 30.300 0.012 0.000 0.869 101 R HN 0.305 nan 8.270 nan 0.000 0.455 102 D N -0.233 120.156 120.400 -0.018 0.000 2.346 102 D HA -0.065 4.575 4.640 0.000 0.000 0.206 102 D C 1.473 177.750 176.300 -0.038 0.000 1.001 102 D CA 0.253 54.238 54.000 -0.024 0.000 0.871 102 D CB 0.073 40.863 40.800 -0.016 0.000 0.943 102 D HN 0.162 nan 8.370 nan 0.000 0.518 103 L N 0.408 121.606 121.223 -0.042 0.000 2.217 103 L HA -0.002 4.338 4.340 0.000 0.000 0.211 103 L C 1.806 178.640 176.870 -0.060 0.000 1.107 103 L CA 1.477 56.288 54.840 -0.047 0.000 0.783 103 L CB -0.415 41.616 42.059 -0.047 0.000 0.919 103 L HN -0.120 nan 8.230 nan 0.000 0.442 104 T N -1.210 113.291 114.554 -0.088 0.000 2.937 104 T HA -0.066 4.284 4.350 0.000 0.000 0.260 104 T C 1.152 175.740 174.700 -0.187 0.000 1.051 104 T CA 1.214 63.218 62.100 -0.159 0.000 1.141 104 T CB -0.162 68.570 68.868 -0.227 0.000 0.879 104 T HN 0.277 nan 8.240 nan 0.000 0.459 105 D N 0.926 121.251 120.400 -0.125 0.000 2.371 105 D HA 0.038 4.678 4.640 0.000 0.000 0.221 105 D C 1.345 177.624 176.300 -0.034 0.000 0.986 105 D CA 0.422 54.379 54.000 -0.071 0.000 0.899 105 D CB 0.029 40.817 40.800 -0.021 0.000 0.902 105 D HN 0.216 nan 8.370 nan 0.000 0.530 106 S N -1.067 114.612 115.700 -0.036 0.000 2.588 106 S HA 0.505 4.975 4.470 0.000 0.000 0.245 106 S C 0.912 175.507 174.600 -0.008 0.000 1.021 106 S CA -0.040 58.155 58.200 -0.008 0.000 1.006 106 S CB 0.105 63.309 63.200 0.007 0.000 0.830 106 S HN 0.172 nan 8.310 nan 0.000 0.468 107 A N 0.661 123.465 122.820 -0.027 0.000 2.390 107 A HA 0.440 4.760 4.320 0.000 0.000 0.225 107 A C 1.182 178.760 177.584 -0.010 0.000 1.232 107 A CA -0.106 51.917 52.037 -0.022 0.000 0.964 107 A CB 0.090 19.066 19.000 -0.040 0.000 1.064 107 A HN 0.514 nan 8.150 nan 0.000 0.525 108 M N -0.146 119.452 119.600 -0.004 0.000 2.530 108 M HA 0.261 4.741 4.480 0.000 0.000 0.231 108 M C 0.908 177.219 176.300 0.019 0.000 1.180 108 M CA 0.721 56.035 55.300 0.022 0.000 0.985 108 M CB -0.714 31.920 32.600 0.057 0.000 1.623 108 M HN 0.375 nan 8.290 nan 0.000 0.475 109 K N -0.228 120.178 120.400 0.009 0.000 2.469 109 K HA 0.320 4.640 4.320 0.000 0.000 0.204 109 K C 0.946 177.546 176.600 0.000 0.000 1.047 109 K CA 0.090 56.382 56.287 0.007 0.000 1.072 109 K CB 1.103 33.607 32.500 0.008 0.000 0.863 109 K HN 0.284 nan 8.250 nan 0.000 0.530 110 L N -1.117 120.105 121.223 -0.001 0.000 2.966 110 L HA 0.106 4.446 4.340 0.000 0.000 0.262 110 L C 1.345 178.212 176.870 -0.004 0.000 1.068 110 L CA 0.135 54.971 54.840 -0.007 0.000 1.004 110 L CB 0.799 42.852 42.059 -0.011 0.000 1.629 110 L HN -0.109 nan 8.230 nan 0.000 0.542 111 V N 0.020 119.935 119.914 0.002 0.000 2.426 111 V HA -0.062 4.058 4.120 0.000 0.000 0.242 111 V C 2.124 178.224 176.094 0.010 0.000 1.036 111 V CA 1.378 63.682 62.300 0.006 0.000 1.044 111 V CB -0.249 31.581 31.823 0.012 0.000 0.688 111 V HN 0.320 nan 8.190 nan 0.000 0.462 112 R N 0.087 120.595 120.500 0.015 0.000 2.310 112 R HA -0.005 4.335 4.340 0.000 0.000 0.202 112 R C 1.825 178.130 176.300 0.009 0.000 0.933 112 R CA 0.339 56.449 56.100 0.016 0.000 1.054 112 R CB 0.169 30.484 30.300 0.025 0.000 0.985 112 R HN 0.464 nan 8.270 nan 0.000 0.489 113 Q N -0.341 119.461 119.800 0.004 0.000 2.247 113 Q HA 0.065 4.405 4.340 0.000 0.000 0.211 113 Q C 0.933 176.930 176.000 -0.005 0.000 0.861 113 Q CA 0.423 56.226 55.803 -0.001 0.000 0.949 113 Q CB 0.672 29.408 28.738 -0.003 0.000 1.115 113 Q HN 0.321 nan 8.270 nan 0.000 0.507 114 Q N -0.957 118.842 119.800 -0.003 0.000 2.164 114 Q HA 0.153 4.493 4.340 0.000 0.000 0.226 114 Q C 0.726 176.725 176.000 -0.003 0.000 0.813 114 Q CA 0.098 55.897 55.803 -0.006 0.000 0.978 114 Q CB 0.620 29.353 28.738 -0.007 0.000 1.149 114 Q HN 0.411 nan 8.270 nan 0.000 0.489 115 E N -0.290 119.910 120.200 0.000 0.000 2.511 115 E HA 0.045 4.395 4.350 0.000 0.000 0.209 115 E C 0.821 177.421 176.600 0.001 0.000 0.986 115 E CA 0.015 56.416 56.400 0.002 0.000 0.974 115 E CB 0.573 30.276 29.700 0.005 0.000 1.030 115 E HN 0.258 nan 8.360 nan 0.000 0.490 116 I N 0.268 120.838 120.570 0.000 0.000 3.749 116 I HA 0.209 4.379 4.170 0.000 0.000 0.314 116 I C 0.924 177.040 176.117 -0.003 0.000 1.267 116 I CA 0.278 61.578 61.300 -0.000 0.000 1.169 116 I CB 0.319 38.319 38.000 0.000 0.000 1.009 116 I HN 0.169 nan 8.210 nan 0.000 0.444 117 A N 0.398 123.216 122.820 -0.004 0.000 1.995 117 A HA 0.105 4.425 4.320 0.000 0.000 0.200 117 A C 2.084 179.665 177.584 -0.005 0.000 1.566 117 A CA 0.470 52.504 52.037 -0.005 0.000 0.895 117 A CB -0.173 18.823 19.000 -0.008 0.000 1.046 117 A HN 0.365 nan 8.150 nan 0.000 0.523 118 K N -0.207 120.190 120.400 -0.004 0.000 2.186 118 K HA 0.133 4.453 4.320 0.000 0.000 0.202 118 K C 1.491 178.089 176.600 -0.002 0.000 1.052 118 K CA 1.359 57.644 56.287 -0.004 0.000 0.965 118 K CB -0.256 32.242 32.500 -0.003 0.000 0.746 118 K HN 0.449 nan 8.250 nan 0.000 0.457 119 N N 0.412 119.111 118.700 -0.001 0.000 2.182 119 N HA -0.033 4.707 4.740 0.000 0.000 0.186 119 N C 0.139 175.648 175.510 -0.001 0.000 1.036 119 N CA 0.692 53.742 53.050 -0.000 0.000 0.850 119 N CB 0.373 38.861 38.487 0.001 0.000 1.010 119 N HN 0.187 nan 8.380 nan 0.000 0.432 229 D N 0.502 120.902 120.400 -0.001 0.000 2.454 229 D HA 0.153 4.793 4.640 0.000 0.000 0.214 229 D C 1.030 177.330 176.300 -0.000 0.000 1.088 229 D CA 0.360 54.360 54.000 -0.000 0.000 0.855 229 D CB 1.045 41.844 40.800 -0.000 0.000 1.025 229 D HN 0.344 nan 8.370 nan 0.000 0.502 230 E N 0.449 120.649 120.200 -0.001 0.000 2.434 230 E HA 0.206 4.556 4.350 0.000 0.000 0.207 230 E C 1.785 178.385 176.600 -0.001 0.000 0.929 230 E CA 0.059 56.459 56.400 -0.001 0.000 1.001 230 E CB 0.645 30.345 29.700 -0.001 0.000 1.016 230 E HN 0.030 nan 8.360 nan 0.000 0.502 231 A N 1.340 124.160 122.820 -0.001 0.000 1.970 231 A HA 0.111 4.431 4.320 0.000 0.000 0.216 231 A C 2.220 179.803 177.584 -0.000 0.000 1.170 231 A CA 1.232 53.268 52.037 -0.001 0.000 0.645 231 A CB -0.234 18.766 19.000 -0.001 0.000 0.816 231 A HN 0.209 nan 8.150 nan 0.000 0.447 232 A N -0.672 122.148 122.820 -0.000 0.000 2.238 232 A HA 0.135 4.455 4.320 0.000 0.000 0.208 232 A C 1.404 178.988 177.584 0.001 0.000 1.177 232 A CA 0.504 52.541 52.037 0.000 0.000 0.804 232 A CB -0.250 18.751 19.000 0.001 0.000 0.823 232 A HN 0.423 nan 8.150 nan 0.000 0.482 233 K N -0.287 120.113 120.400 -0.000 0.000 2.570 233 K HA 0.325 4.645 4.320 0.000 0.000 0.210 233 K C 0.980 177.579 176.600 -0.001 0.000 1.048 233 K CA -0.199 56.087 56.287 -0.000 0.000 1.167 233 K CB 0.134 32.633 32.500 -0.001 0.000 0.892 233 K HN 0.486 nan 8.250 nan 0.000 0.480 234 L N 0.974 122.196 121.223 -0.001 0.000 2.131 234 L HA -0.008 4.332 4.340 0.000 0.000 0.206 234 L C 0.235 177.105 176.870 -0.001 0.000 1.087 234 L CA 0.592 55.432 54.840 -0.001 0.000 0.767 234 L CB 0.213 42.272 42.059 -0.000 0.000 0.917 234 L HN 0.127 nan 8.230 nan 0.000 0.441 235 I N 0.724 121.294 120.570 0.000 0.000 4.238 235 I HA -0.370 3.800 4.170 0.000 0.000 0.126 235 I C -0.255 175.862 176.117 0.001 0.000 1.064 235 I CA 1.036 62.337 61.300 0.001 0.000 2.703 235 I CB -0.732 37.268 38.000 -0.000 0.000 1.534 235 I HN 0.535 nan 8.210 nan 0.000 0.334 236 N N 5.432 124.133 118.700 0.002 0.000 3.012 236 N HA 0.279 5.019 4.740 0.000 0.000 0.270 236 N C -1.979 173.532 175.510 0.003 0.000 1.469 236 N CA -1.281 51.771 53.050 0.003 0.000 0.928 236 N CB 1.071 39.562 38.487 0.005 0.000 1.219 236 N HN 0.366 nan 8.380 nan 0.000 0.492 237 P HA -0.201 nan 4.420 nan 0.000 0.209 237 P C 0.705 178.002 177.300 -0.004 0.000 1.167 237 P CA 1.638 64.734 63.100 -0.007 0.000 0.941 237 P CB 0.289 31.983 31.700 -0.010 0.000 0.787 238 E N -1.315 118.884 120.200 -0.002 0.000 2.512 238 E HA -0.108 4.242 4.350 0.000 0.000 0.195 238 E C 1.556 178.161 176.600 0.008 0.000 1.083 238 E CA 0.221 56.622 56.400 0.002 0.000 0.873 238 E CB -0.130 29.571 29.700 0.001 0.000 0.897 238 E HN 0.294 nan 8.360 nan 0.000 0.514 239 E N 0.431 120.636 120.200 0.009 0.000 2.201 239 E HA -0.020 4.330 4.350 0.000 0.000 0.193 239 E C 1.522 178.133 176.600 0.019 0.000 0.957 239 E CA 0.179 56.587 56.400 0.012 0.000 0.858 239 E CB 0.143 29.849 29.700 0.009 0.000 0.816 239 E HN 0.171 nan 8.360 nan 0.000 0.475 240 L N 0.702 121.938 121.223 0.021 0.000 2.270 240 L HA 0.219 4.559 4.340 0.000 0.000 0.210 240 L C 0.564 177.465 176.870 0.051 0.000 1.104 240 L CA 1.232 56.092 54.840 0.033 0.000 0.804 240 L CB -0.000 42.078 42.059 0.032 0.000 0.937 240 L HN -0.136 nan 8.230 nan 0.000 0.450 241 K N 0.104 120.531 120.400 0.045 0.000 3.216 241 K HA 0.064 4.384 4.320 0.000 0.000 0.277 241 K C 0.291 176.926 176.600 0.058 0.000 1.246 241 K CA 0.138 56.465 56.287 0.065 0.000 1.227 241 K CB 0.001 32.514 32.500 0.022 0.000 1.487 241 K HN 0.216 nan 8.250 nan 0.000 0.341 242 Q N -0.644 119.189 119.800 0.055 0.000 1.288 242 Q HA 0.014 4.354 4.340 0.000 0.000 0.128 242 Q C 0.561 176.582 176.000 0.035 0.000 0.693 242 Q CA 0.386 56.215 55.803 0.042 0.000 0.614 242 Q CB -0.042 28.715 28.738 0.031 0.000 1.089 242 Q HN 0.095 nan 8.270 nan 0.000 0.323 243 K N -0.782 119.640 120.400 0.035 0.000 2.391 243 K HA 0.509 4.829 4.320 0.000 0.000 0.197 243 K C 1.233 177.849 176.600 0.027 0.000 1.087 243 K CA 1.042 57.346 56.287 0.027 0.000 1.012 243 K CB 0.333 32.846 32.500 0.023 0.000 0.925 243 K HN 0.149 nan 8.250 nan 0.000 0.547 244 A N 0.265 123.108 122.820 0.037 0.000 2.081 244 A HA 0.190 4.510 4.320 0.000 0.000 0.214 244 A C 1.804 179.394 177.584 0.010 0.000 1.158 244 A CA 0.515 52.569 52.037 0.028 0.000 0.724 244 A CB -0.320 18.713 19.000 0.054 0.000 0.826 244 A HN 0.258 nan 8.150 nan 0.000 0.463 245 I N -0.393 120.192 120.570 0.024 0.000 2.716 245 I HA -0.128 4.042 4.170 0.000 0.000 0.259 245 I C 1.330 177.459 176.117 0.020 0.000 1.172 245 I CA 1.042 62.352 61.300 0.017 0.000 1.478 245 I CB -0.189 37.833 38.000 0.036 0.000 1.104 245 I HN 0.197 nan 8.210 nan 0.000 0.439 246 D N 1.205 121.619 120.400 0.023 0.000 2.224 246 D HA -0.062 4.578 4.640 0.000 0.000 0.205 246 D C 2.142 178.453 176.300 0.019 0.000 0.965 246 D CA 0.947 54.961 54.000 0.024 0.000 0.852 246 D CB 0.053 40.866 40.800 0.023 0.000 0.947 246 D HN 0.261 nan 8.370 nan 0.000 0.494 247 A N -0.160 122.666 122.820 0.011 0.000 2.119 247 A HA 0.023 4.344 4.320 0.000 0.000 0.216 247 A C 2.049 179.633 177.584 0.001 0.000 1.152 247 A CA 0.620 52.660 52.037 0.005 0.000 0.708 247 A CB 0.021 19.021 19.000 -0.000 0.000 0.805 247 A HN 0.135 nan 8.150 nan 0.000 0.460 248 V N -0.795 119.119 119.914 -0.000 0.000 2.490 248 V HA -0.096 4.024 4.120 0.000 0.000 0.238 248 V C 2.114 178.213 176.094 0.007 0.000 1.056 248 V CA 1.241 63.537 62.300 -0.008 0.000 1.075 248 V CB -0.724 31.085 31.823 -0.023 0.000 0.746 248 V HN 0.542 nan 8.190 nan 0.000 0.479 249 E N -0.036 120.180 120.200 0.026 0.000 2.169 249 E HA -0.364 3.986 4.350 0.000 0.000 0.202 249 E C 2.064 178.718 176.600 0.090 0.000 1.016 249 E CA 2.131 58.567 56.400 0.060 0.000 0.817 249 E CB 0.031 29.776 29.700 0.076 0.000 0.736 249 E HN 0.508 nan 8.360 nan 0.000 0.462 250 Q N 0.168 120.003 119.800 0.058 0.000 2.514 250 Q HA 0.073 4.413 4.340 0.000 0.000 0.208 250 Q C 0.009 176.028 176.000 0.032 0.000 0.938 250 Q CA 0.476 56.310 55.803 0.053 0.000 0.892 250 Q CB 0.611 29.363 28.738 0.023 0.000 1.050 250 Q HN -0.009 nan 8.270 nan 0.000 0.595 251 N N 1.402 120.112 118.700 0.016 0.000 2.663 251 N HA 0.391 5.131 4.740 0.000 0.000 0.250 251 N C -0.968 174.538 175.510 -0.007 0.000 1.129 251 N CA 0.457 53.510 53.050 0.004 0.000 0.995 251 N CB 0.818 39.305 38.487 -0.001 0.000 1.324 251 N HN 0.303 nan 8.380 nan 0.000 0.512 252 G N 1.195 109.981 108.800 -0.022 0.000 2.741 252 G HA2 0.592 4.552 3.960 0.000 0.000 0.293 252 G HA3 0.592 4.552 3.960 0.000 0.000 0.293 252 G C -0.761 174.093 174.900 -0.077 0.000 1.457 252 G CA -0.438 44.632 45.100 -0.050 0.000 1.098 252 G HN 0.338 nan 8.290 nan 0.000 0.536 253 I N 2.444 123.008 120.570 -0.009 0.000 2.410 253 I HA 0.316 4.486 4.170 0.000 0.000 0.286 253 I C -0.457 175.669 176.117 0.016 0.000 1.009 253 I CA -1.012 60.317 61.300 0.049 0.000 1.111 253 I CB 2.179 40.322 38.000 0.239 0.000 1.262 253 I HN 0.112 nan 8.210 nan 0.000 0.443 254 V N 6.238 126.106 119.914 -0.077 0.000 2.435 254 V HA 0.396 4.516 4.120 0.000 0.000 0.290 254 V C -0.680 175.525 176.094 0.185 0.000 1.030 254 V CA -0.682 61.610 62.300 -0.012 0.000 0.881 254 V CB 1.801 33.652 31.823 0.047 0.000 0.983 254 V HN 0.425 nan 8.190 nan 0.000 0.445 255 F N 5.568 125.445 119.950 -0.122 0.000 2.449 255 F HA 0.649 5.176 4.527 0.000 0.000 0.342 255 F C -0.186 175.599 175.800 -0.025 0.000 1.127 255 F CA -1.146 56.828 58.000 -0.044 0.000 0.975 255 F CB 1.326 40.265 39.000 -0.101 0.000 1.146 255 F HN 0.354 nan 8.300 nan 0.000 0.444 256 I N 5.367 125.707 120.570 -0.384 0.000 2.412 256 I HA 0.157 4.327 4.170 0.000 0.000 0.279 256 I C -0.455 175.357 176.117 -0.508 0.000 1.063 256 I CA -0.632 60.480 61.300 -0.313 0.000 1.193 256 I CB 0.583 38.486 38.000 -0.162 0.000 1.370 256 I HN 0.460 nan 8.210 nan 0.000 0.479 257 D N 6.166 126.302 120.400 -0.439 0.000 2.372 257 D HA 0.024 4.664 4.640 0.000 0.000 0.243 257 D C 0.140 176.350 176.300 -0.151 0.000 1.121 257 D CA 0.464 54.270 54.000 -0.324 0.000 0.898 257 D CB 0.772 41.523 40.800 -0.082 0.000 1.202 257 D HN 0.355 nan 8.370 nan 0.000 0.428 258 E N 1.836 121.980 120.200 -0.094 0.000 2.446 258 E HA -0.247 4.103 4.350 0.000 0.000 0.162 258 E C 0.438 177.036 176.600 -0.004 0.000 1.797 258 E CA 0.224 56.615 56.400 -0.016 0.000 0.619 258 E CB -0.969 28.736 29.700 0.010 0.000 1.050 258 E HN 0.578 nan 8.360 nan 0.000 0.321 259 I N 1.406 121.991 120.570 0.025 0.000 2.927 259 I HA -0.158 4.012 4.170 0.000 0.000 0.268 259 I C 1.946 178.158 176.117 0.158 0.000 1.153 259 I CA 0.689 62.026 61.300 0.061 0.000 1.459 259 I CB 0.144 38.170 38.000 0.044 0.000 1.149 259 I HN 0.315 nan 8.210 nan 0.000 0.443 260 D N 1.351 121.956 120.400 0.341 0.000 2.191 260 D HA -0.301 4.339 4.640 0.000 0.000 0.195 260 D C 1.347 177.663 176.300 0.026 0.000 1.003 260 D CA 1.167 55.294 54.000 0.212 0.000 0.867 260 D CB -0.737 40.216 40.800 0.254 0.000 0.926 260 D HN 0.310 nan 8.370 nan 0.000 0.450 261 K N 0.835 121.262 120.400 0.045 0.000 2.589 261 K HA -0.075 4.245 4.320 0.000 0.000 0.195 261 K C 1.902 178.498 176.600 -0.008 0.000 1.042 261 K CA 0.433 56.725 56.287 0.009 0.000 0.940 261 K CB -0.344 32.164 32.500 0.014 0.000 0.776 261 K HN 0.628 nan 8.250 nan 0.000 0.487 262 I N -3.321 117.245 120.570 -0.006 0.000 3.833 262 I HA 0.192 4.362 4.170 0.000 0.000 0.328 262 I C -0.270 175.827 176.117 -0.034 0.000 1.554 262 I CA -0.705 60.585 61.300 -0.018 0.000 1.116 262 I CB 0.139 38.132 38.000 -0.012 0.000 1.182 262 I HN -0.245 nan 8.210 nan 0.000 0.459 263 C N 2.286 121.549 119.300 -0.061 0.000 2.364 263 C HA 0.418 4.878 4.460 0.000 0.000 0.356 263 C C 0.584 175.525 174.990 -0.082 0.000 1.201 263 C CA -0.805 58.159 59.018 -0.090 0.000 2.227 263 C CB 1.317 28.949 27.740 -0.179 0.000 2.387 263 C HN 0.521 nan 8.230 nan 0.000 0.546 264 K N 2.323 122.679 120.400 -0.073 0.000 2.484 264 K HA 0.243 4.563 4.320 0.000 0.000 0.280 264 K C -0.179 176.379 176.600 -0.069 0.000 1.013 264 K CA 0.337 56.588 56.287 -0.060 0.000 1.029 264 K CB 0.231 32.701 32.500 -0.051 0.000 0.902 264 K HN 0.755 nan 8.250 nan 0.000 0.481 270 G N 0.463 109.251 108.800 -0.020 0.000 2.850 270 G HA2 0.446 4.406 3.960 0.000 0.000 0.211 270 G HA3 0.446 4.406 3.960 0.000 0.000 0.211 270 G C 1.092 175.983 174.900 -0.016 0.000 1.124 270 G CA 0.486 45.575 45.100 -0.018 0.000 0.769 270 G HN 0.777 nan 8.290 nan 0.000 0.535 271 A N 0.929 123.739 122.820 -0.016 0.000 2.275 271 A HA 0.401 4.721 4.320 0.000 0.000 0.212 271 A C 0.466 178.042 177.584 -0.014 0.000 1.201 271 A CA 0.933 52.962 52.037 -0.014 0.000 0.843 271 A CB 0.005 18.997 19.000 -0.013 0.000 0.873 271 A HN 0.367 nan 8.150 nan 0.000 0.492 272 D N -2.046 118.345 120.400 -0.015 0.000 2.823 272 D HA 0.269 4.909 4.640 0.000 0.000 0.255 272 D C -0.039 176.250 176.300 -0.018 0.000 1.257 272 D CA -0.411 53.580 54.000 -0.015 0.000 0.803 272 D CB -0.071 40.720 40.800 -0.015 0.000 1.384 272 D HN -0.144 nan 8.370 nan 0.000 0.541 273 V N 0.666 120.570 119.914 -0.017 0.000 3.444 273 V HA -0.132 3.988 4.120 0.000 0.000 0.271 273 V C 2.133 178.216 176.094 -0.018 0.000 1.188 273 V CA 1.500 63.788 62.300 -0.019 0.000 1.168 273 V CB -0.840 30.973 31.823 -0.017 0.000 0.810 273 V HN 0.659 nan 8.190 nan 0.000 0.500 274 S N 0.382 116.072 115.700 -0.017 0.000 2.507 274 S HA -0.109 4.361 4.470 0.000 0.000 0.235 274 S C 1.890 176.479 174.600 -0.018 0.000 0.988 274 S CA 0.610 58.801 58.200 -0.016 0.000 0.944 274 S CB -0.377 62.815 63.200 -0.014 0.000 0.762 274 S HN 0.625 nan 8.310 nan 0.000 0.526 275 R N 0.884 121.372 120.500 -0.020 0.000 2.189 275 R HA 0.127 4.467 4.340 0.000 0.000 0.218 275 R C 2.191 178.476 176.300 -0.025 0.000 1.074 275 R CA 1.187 57.274 56.100 -0.022 0.000 0.991 275 R CB -0.108 30.177 30.300 -0.025 0.000 0.883 275 R HN 0.611 nan 8.270 nan 0.000 0.457 276 E N -0.338 119.847 120.200 -0.025 0.000 2.472 276 E HA 0.004 4.354 4.350 0.000 0.000 0.196 276 E C 1.598 178.183 176.600 -0.025 0.000 1.033 276 E CA 0.157 56.541 56.400 -0.026 0.000 0.886 276 E CB 0.371 30.055 29.700 -0.026 0.000 0.944 276 E HN 0.358 nan 8.360 nan 0.000 0.492 277 G N 0.484 109.271 108.800 -0.022 0.000 2.395 277 G HA2 -0.147 3.813 3.960 0.000 0.000 0.214 277 G HA3 -0.147 3.813 3.960 0.000 0.000 0.214 277 G C 1.544 176.430 174.900 -0.023 0.000 1.177 277 G CA 0.429 45.516 45.100 -0.021 0.000 0.794 277 G HN 0.150 nan 8.290 nan 0.000 0.532 278 V N 0.706 120.606 119.914 -0.023 0.000 2.261 278 V HA -0.242 3.878 4.120 0.000 0.000 0.246 278 V C 2.737 178.810 176.094 -0.035 0.000 1.047 278 V CA 2.258 64.542 62.300 -0.026 0.000 1.015 278 V CB -0.541 31.268 31.823 -0.023 0.000 0.642 278 V HN 0.467 nan 8.190 nan 0.000 0.446 279 Q N -0.854 118.925 119.800 -0.034 0.000 2.443 279 Q HA -0.257 4.083 4.340 0.000 0.000 0.213 279 Q C 2.197 178.169 176.000 -0.047 0.000 0.982 279 Q CA 1.398 57.176 55.803 -0.041 0.000 0.894 279 Q CB 0.100 28.819 28.738 -0.031 0.000 0.947 279 Q HN 0.403 nan 8.270 nan 0.000 0.480 280 R N -0.031 120.445 120.500 -0.039 0.000 2.103 280 R HA 0.017 4.357 4.340 0.000 0.000 0.212 280 R C 1.200 177.476 176.300 -0.040 0.000 1.107 280 R CA 1.228 57.305 56.100 -0.038 0.000 1.025 280 R CB 0.198 30.481 30.300 -0.029 0.000 0.929 280 R HN 0.229 nan 8.270 nan 0.000 0.456 281 D N 0.024 120.403 120.400 -0.035 0.000 2.348 281 D HA -0.087 4.553 4.640 0.000 0.000 0.216 281 D C 0.772 177.048 176.300 -0.041 0.000 0.970 281 D CA 0.631 54.613 54.000 -0.031 0.000 0.889 281 D CB 0.304 41.091 40.800 -0.022 0.000 0.912 281 D HN 0.106 nan 8.370 nan 0.000 0.524 282 L N 0.430 121.617 121.223 -0.060 0.000 2.628 282 L HA 0.092 4.432 4.340 0.000 0.000 0.229 282 L C 1.586 178.374 176.870 -0.137 0.000 1.137 282 L CA 0.227 55.012 54.840 -0.092 0.000 0.909 282 L CB 0.222 42.221 42.059 -0.100 0.000 1.137 282 L HN -0.083 nan 8.230 nan 0.000 0.470 283 L N 0.305 121.467 121.223 -0.101 0.000 2.068 283 L HA 0.103 4.443 4.340 0.000 0.000 0.204 283 L C -0.640 176.173 176.870 -0.095 0.000 1.076 283 L CA 1.576 56.352 54.840 -0.107 0.000 0.753 283 L CB -1.201 40.816 42.059 -0.069 0.000 0.910 283 L HN 0.085 nan 8.230 nan 0.000 0.439 284 P HA -0.171 nan 4.420 nan 0.000 0.217 284 P C 1.671 178.959 177.300 -0.020 0.000 1.148 284 P CA 1.297 64.378 63.100 -0.032 0.000 0.828 284 P CB 0.049 31.739 31.700 -0.017 0.000 0.783 285 L N -1.121 120.078 121.223 -0.041 0.000 2.095 285 L HA -0.091 4.249 4.340 0.000 0.000 0.204 285 L C 2.346 179.218 176.870 0.002 0.000 1.080 285 L CA 1.495 56.354 54.840 0.030 0.000 0.759 285 L CB -1.588 40.497 42.059 0.043 0.000 0.914 285 L HN -0.061 nan 8.230 nan 0.000 0.439 286 V N -4.549 115.155 119.914 -0.349 0.000 3.041 286 V HA -0.041 4.079 4.120 0.000 0.000 0.260 286 V C 1.964 178.025 176.094 -0.055 0.000 1.105 286 V CA 0.888 62.929 62.300 -0.432 0.000 1.125 286 V CB -0.459 30.995 31.823 -0.616 0.000 0.730 286 V HN 0.428 nan 8.190 nan 0.000 0.479 287 E N 1.661 121.833 120.200 -0.048 0.000 2.024 287 E HA 0.400 4.751 4.350 0.000 0.000 0.190 287 E C 1.159 177.764 176.600 0.008 0.000 0.974 287 E CA 0.970 57.361 56.400 -0.016 0.000 0.810 287 E CB 0.097 29.781 29.700 -0.027 0.000 0.775 287 E HN 0.724 nan 8.360 nan 0.000 0.453 288 G N 0.685 109.492 108.800 0.013 0.000 2.151 288 G HA2 0.178 4.138 3.960 0.000 0.000 0.183 288 G HA3 0.178 4.138 3.960 0.000 0.000 0.183 288 G C -1.015 173.888 174.900 0.005 0.000 1.472 288 G CA -0.073 45.029 45.100 0.005 0.000 1.060 288 G HN 0.164 nan 8.290 nan 0.000 0.641 289 S N -0.163 115.548 115.700 0.018 0.000 2.840 289 S HA 0.907 5.377 4.470 0.000 0.000 0.307 289 S C -0.502 174.111 174.600 0.022 0.000 1.180 289 S CA -0.024 58.186 58.200 0.018 0.000 0.846 289 S CB 1.850 65.061 63.200 0.019 0.000 1.233 289 S HN 0.937 nan 8.310 nan 0.000 0.548 290 T N 1.859 116.426 114.554 0.022 0.000 2.912 290 T HA 0.481 4.831 4.350 0.000 0.000 0.326 290 T C -0.867 173.849 174.700 0.026 0.000 1.080 290 T CA -0.341 61.774 62.100 0.025 0.000 1.000 290 T CB 0.830 69.712 68.868 0.023 0.000 1.008 290 T HN 0.418 nan 8.240 nan 0.000 0.473 291 V N 3.625 123.557 119.914 0.029 0.000 2.583 291 V HA 0.380 4.500 4.120 0.000 0.000 0.287 291 V C 0.818 176.929 176.094 0.029 0.000 1.051 291 V CA -0.743 61.574 62.300 0.028 0.000 1.010 291 V CB 1.336 33.178 31.823 0.030 0.000 0.988 291 V HN 0.980 nan 8.190 nan 0.000 0.478 292 S N 2.534 118.252 115.700 0.029 0.000 2.464 292 S HA 0.402 4.872 4.470 0.000 0.000 0.313 292 S C 0.171 174.796 174.600 0.042 0.000 1.078 292 S CA -0.546 57.675 58.200 0.034 0.000 1.096 292 S CB 0.299 63.516 63.200 0.028 0.000 1.032 292 S HN 0.923 nan 8.310 nan 0.000 0.498 293 T N -0.467 114.119 114.554 0.054 0.000 2.824 293 T HA 0.383 4.733 4.350 0.000 0.000 0.277 293 T C 0.656 175.431 174.700 0.125 0.000 0.975 293 T CA -1.054 61.092 62.100 0.078 0.000 0.966 293 T CB 0.565 69.466 68.868 0.055 0.000 1.054 293 T HN 0.690 nan 8.240 nan 0.000 0.533 294 K N -0.328 120.191 120.400 0.199 0.000 2.790 294 K HA 0.147 4.467 4.320 0.000 0.000 0.229 294 K C -0.074 176.612 176.600 0.142 0.000 1.040 294 K CA 0.186 56.569 56.287 0.161 0.000 1.211 294 K CB -0.370 32.201 32.500 0.119 0.000 1.002 294 K HN 0.677 nan 8.250 nan 0.000 0.479 295 H N -0.797 118.278 119.070 0.010 0.000 3.794 295 H HA 0.293 4.849 4.556 0.000 0.000 0.258 295 H C 0.495 175.829 175.328 0.010 0.000 1.120 295 H CA 0.273 56.326 56.048 0.010 0.000 1.166 295 H CB 1.862 31.630 29.762 0.010 0.000 1.517 295 H HN 0.479 nan 8.280 nan 0.000 0.615 296 G N 0.080 108.959 108.800 0.131 0.000 2.346 296 G HA2 0.082 4.042 3.960 0.000 0.000 0.294 296 G HA3 0.082 4.042 3.960 0.000 0.000 0.294 296 G C -1.364 173.574 174.900 0.064 0.000 1.294 296 G CA -0.976 44.170 45.100 0.076 0.000 0.962 296 G HN -0.031 nan 8.290 nan 0.000 0.508 297 M N 0.877 120.505 119.600 0.047 0.000 2.146 297 M HA 0.502 4.982 4.480 0.000 0.000 0.352 297 M C 0.271 176.594 176.300 0.038 0.000 1.343 297 M CA -0.689 54.634 55.300 0.039 0.000 1.115 297 M CB 0.366 32.985 32.600 0.032 0.000 1.657 297 M HN 0.842 nan 8.290 nan 0.000 0.471 298 V N 5.126 125.061 119.914 0.034 0.000 2.384 298 V HA 0.396 4.516 4.120 0.000 0.000 0.287 298 V C 0.026 176.139 176.094 0.032 0.000 1.020 298 V CA -0.739 61.580 62.300 0.031 0.000 0.850 298 V CB 1.496 33.329 31.823 0.017 0.000 0.987 298 V HN 0.931 nan 8.190 nan 0.000 0.436 299 K N 3.343 123.766 120.400 0.038 0.000 2.138 299 K HA 0.395 4.715 4.320 0.000 0.000 0.251 299 K C 0.962 177.579 176.600 0.030 0.000 1.015 299 K CA 0.526 56.834 56.287 0.034 0.000 0.917 299 K CB 1.315 33.843 32.500 0.047 0.000 1.021 299 K HN 0.912 nan 8.250 nan 0.000 0.485 300 T N -2.421 112.142 114.554 0.016 0.000 3.010 300 T HA 0.049 4.399 4.350 0.000 0.000 0.252 300 T C 0.963 175.659 174.700 -0.006 0.000 0.963 300 T CA 0.238 62.356 62.100 0.030 0.000 0.952 300 T CB -0.237 68.689 68.868 0.097 0.000 1.182 300 T HN 0.615 nan 8.240 nan 0.000 0.495 301 D N 1.919 122.262 120.400 -0.095 0.000 2.345 301 D HA -0.228 4.412 4.640 0.000 0.000 0.190 301 D C 1.433 177.581 176.300 -0.253 0.000 1.024 301 D CA 1.938 55.800 54.000 -0.230 0.000 0.893 301 D CB -0.275 40.245 40.800 -0.466 0.000 0.907 301 D HN 0.582 nan 8.370 nan 0.000 0.452 302 H N -0.803 118.296 119.070 0.049 0.000 2.529 302 H HA 0.240 4.796 4.556 0.000 0.000 0.277 302 H C 1.011 176.331 175.328 -0.013 0.000 1.004 302 H CA -0.131 55.935 56.048 0.029 0.000 1.167 302 H CB 0.044 29.826 29.762 0.032 0.000 1.445 302 H HN 0.223 nan 8.280 nan 0.000 0.554 303 I N 1.031 121.603 120.570 0.003 0.000 3.473 303 I HA -0.062 4.108 4.170 0.000 0.000 0.251 303 I C 0.517 176.501 176.117 -0.221 0.000 1.240 303 I CA -0.004 61.196 61.300 -0.168 0.000 1.030 303 I CB 0.696 38.462 38.000 -0.390 0.000 1.541 303 I HN 0.008 nan 8.210 nan 0.000 0.805 304 L N 2.620 123.630 121.223 -0.356 0.000 2.404 304 L HA 0.490 4.830 4.340 0.000 0.000 0.272 304 L C -1.509 175.183 176.870 -0.297 0.000 0.980 304 L CA -0.216 54.504 54.840 -0.200 0.000 0.836 304 L CB 1.253 43.285 42.059 -0.045 0.000 1.238 304 L HN 0.380 nan 8.230 nan 0.000 0.408 305 F N 5.433 125.429 119.950 0.077 0.000 2.443 305 F HA 0.582 5.109 4.527 0.000 0.000 0.335 305 F C 0.392 176.251 175.800 0.097 0.000 1.104 305 F CA -0.604 57.441 58.000 0.076 0.000 1.013 305 F CB 1.855 40.875 39.000 0.034 0.000 1.136 305 F HN 0.222 nan 8.300 nan 0.000 0.470 306 I N 2.859 123.629 120.570 0.332 0.000 2.468 306 I HA 0.503 4.673 4.170 0.000 0.000 0.284 306 I C -0.787 175.382 176.117 0.088 0.000 1.038 306 I CA -0.713 60.761 61.300 0.288 0.000 1.083 306 I CB 1.645 39.940 38.000 0.492 0.000 1.223 306 I HN 0.679 nan 8.210 nan 0.000 0.443 307 A N 4.725 127.520 122.820 -0.042 0.000 2.288 307 A HA 0.751 5.071 4.320 0.000 0.000 0.320 307 A C 0.038 177.460 177.584 -0.269 0.000 1.217 307 A CA -0.462 51.438 52.037 -0.228 0.000 0.840 307 A CB 1.036 19.953 19.000 -0.138 0.000 1.179 307 A HN 0.701 nan 8.150 nan 0.000 0.504 308 S N 1.582 117.031 115.700 -0.420 0.000 2.608 308 S HA 0.888 5.358 4.470 0.000 0.000 0.291 308 S C 0.023 174.490 174.600 -0.222 0.000 1.146 308 S CA -0.061 57.981 58.200 -0.265 0.000 1.043 308 S CB 1.640 64.711 63.200 -0.216 0.000 1.037 308 S HN 1.987 nan 8.310 nan 0.000 0.520 309 G N -0.423 108.252 108.800 -0.209 0.000 2.733 309 G HA2 0.617 4.577 3.960 0.000 0.000 0.297 309 G HA3 0.617 4.577 3.960 0.000 0.000 0.297 309 G C 0.174 175.035 174.900 -0.065 0.000 1.452 309 G CA -0.257 44.755 45.100 -0.148 0.000 0.940 309 G HN 1.048 nan 8.290 nan 0.000 0.547 310 A N 1.312 124.201 122.820 0.115 0.000 1.970 310 A HA 0.446 4.766 4.320 0.000 0.000 0.216 310 A C 1.254 178.990 177.584 0.254 0.000 1.170 310 A CA 0.813 52.929 52.037 0.131 0.000 0.645 310 A CB -0.684 18.385 19.000 0.115 0.000 0.816 310 A HN 1.489 nan 8.150 nan 0.000 0.447 311 F N -0.232 119.721 119.950 0.004 0.000 2.970 311 F HA -0.349 4.178 4.527 0.000 0.000 0.251 311 F C 1.818 177.621 175.800 0.006 0.000 0.993 311 F CA 0.487 58.489 58.000 0.002 0.000 0.869 311 F CB -1.192 37.809 39.000 0.002 0.000 0.762 311 F HN 0.664 nan 8.300 nan 0.000 0.817 312 Q N -0.659 119.220 119.800 0.133 0.000 2.165 312 Q HA -0.018 4.322 4.340 0.000 0.000 0.197 312 Q C 1.937 177.948 176.000 0.018 0.000 0.952 312 Q CA 1.369 57.215 55.803 0.071 0.000 0.848 312 Q CB -0.346 28.429 28.738 0.061 0.000 0.931 312 Q HN 0.520 nan 8.270 nan 0.000 0.470 313 V N 0.543 120.449 119.914 -0.013 0.000 2.298 313 V HA 0.195 4.315 4.120 0.000 0.000 0.226 313 V C 1.678 177.708 176.094 -0.107 0.000 1.053 313 V CA 0.572 62.841 62.300 -0.052 0.000 1.029 313 V CB -1.380 30.409 31.823 -0.057 0.000 0.659 313 V HN 0.387 nan 8.190 nan 0.000 0.470 314 A N 0.873 123.570 122.820 -0.204 0.000 2.311 314 A HA 0.646 4.967 4.320 0.000 0.000 0.272 314 A C 0.640 177.988 177.584 -0.393 0.000 1.438 314 A CA -0.125 51.731 52.037 -0.301 0.000 0.819 314 A CB 0.114 18.876 19.000 -0.397 0.000 1.336 314 A HN 0.729 nan 8.150 nan 0.000 0.528 315 R N -2.231 117.985 120.500 -0.474 0.000 2.795 315 R HA 0.314 4.654 4.340 0.000 0.000 0.268 315 R C -2.301 173.856 176.300 -0.240 0.000 1.041 315 R CA -1.601 54.323 56.100 -0.293 0.000 0.927 315 R CB 0.864 31.131 30.300 -0.056 0.000 1.235 315 R HN 0.323 nan 8.270 nan 0.000 0.463 316 P HA -0.250 nan 4.420 nan 0.000 0.213 316 P C 1.057 178.436 177.300 0.133 0.000 1.176 316 P CA 2.124 65.456 63.100 0.386 0.000 0.919 316 P CB 0.004 31.860 31.700 0.259 0.000 0.791 317 S N -1.352 114.386 115.700 0.062 0.000 2.488 317 S HA -0.182 4.288 4.470 0.000 0.000 0.246 317 S C 1.068 175.658 174.600 -0.017 0.000 0.992 317 S CA 1.479 59.691 58.200 0.020 0.000 0.963 317 S CB -1.297 61.910 63.200 0.011 0.000 0.754 317 S HN 0.136 nan 8.310 nan 0.000 0.519 318 D N 1.199 121.562 120.400 -0.062 0.000 2.323 318 D HA 0.331 4.971 4.640 0.000 0.000 0.239 318 D C 0.009 176.264 176.300 -0.076 0.000 1.129 318 D CA 0.165 54.107 54.000 -0.097 0.000 0.865 318 D CB -0.116 40.576 40.800 -0.179 0.000 0.913 318 D HN 0.455 nan 8.370 nan 0.000 0.517 319 L N 0.609 121.816 121.223 -0.027 0.000 2.322 319 L HA 0.440 4.780 4.340 0.000 0.000 0.269 319 L C 0.681 177.546 176.870 -0.008 0.000 1.012 319 L CA -1.400 53.437 54.840 -0.006 0.000 0.815 319 L CB 1.749 43.835 42.059 0.045 0.000 1.295 319 L HN -0.073 nan 8.230 nan 0.000 0.438 320 I N -1.240 119.322 120.570 -0.014 0.000 2.775 320 I HA 0.027 4.197 4.170 0.000 0.000 0.290 320 I C -1.771 174.339 176.117 -0.011 0.000 1.203 320 I CA -1.274 60.016 61.300 -0.016 0.000 1.433 320 I CB -0.113 37.874 38.000 -0.022 0.000 1.354 320 I HN 0.432 nan 8.210 nan 0.000 0.579 321 P HA -0.202 nan 4.420 nan 0.000 0.216 321 P C 1.188 178.482 177.300 -0.009 0.000 1.154 321 P CA 1.622 64.718 63.100 -0.006 0.000 0.865 321 P CB 0.184 31.880 31.700 -0.007 0.000 0.789 322 E N -0.742 119.448 120.200 -0.015 0.000 2.048 322 E HA -0.197 4.153 4.350 0.000 0.000 0.202 322 E C 1.906 178.491 176.600 -0.025 0.000 1.021 322 E CA 1.282 57.670 56.400 -0.021 0.000 0.825 322 E CB -1.366 28.317 29.700 -0.029 0.000 0.756 322 E HN 0.115 nan 8.360 nan 0.000 0.454 323 L N 0.895 122.100 121.223 -0.030 0.000 2.131 323 L HA -0.199 4.141 4.340 0.000 0.000 0.210 323 L C 2.241 179.103 176.870 -0.012 0.000 1.092 323 L CA 1.600 56.419 54.840 -0.035 0.000 0.759 323 L CB -0.479 41.557 42.059 -0.038 0.000 0.903 323 L HN 0.184 nan 8.230 nan 0.000 0.435 324 Q N -1.138 118.663 119.800 0.002 0.000 2.181 324 Q HA -0.148 4.192 4.340 0.000 0.000 0.205 324 Q C 2.012 178.019 176.000 0.012 0.000 0.980 324 Q CA 1.334 57.146 55.803 0.016 0.000 0.862 324 Q CB -0.396 28.354 28.738 0.019 0.000 0.905 324 Q HN 0.624 nan 8.270 nan 0.000 0.429 325 G N -0.241 108.562 108.800 0.004 0.000 2.939 325 G HA2 -0.053 3.907 3.960 0.000 0.000 0.210 325 G HA3 -0.053 3.907 3.960 0.000 0.000 0.210 325 G C 1.041 175.945 174.900 0.005 0.000 1.160 325 G CA -0.220 44.884 45.100 0.005 0.000 0.770 325 G HN 0.004 nan 8.290 nan 0.000 0.543 326 R N 0.162 120.661 120.500 -0.003 0.000 2.633 326 R HA 0.431 4.771 4.340 0.000 0.000 0.348 326 R C -0.185 176.119 176.300 0.007 0.000 1.100 326 R CA -0.187 55.913 56.100 -0.001 0.000 1.068 326 R CB -0.100 30.183 30.300 -0.027 0.000 1.351 326 R HN 0.286 nan 8.270 nan 0.000 0.575 327 L N 0.032 121.264 121.223 0.015 0.000 2.869 327 L HA 0.260 4.600 4.340 0.000 0.000 0.320 327 L C -1.920 174.966 176.870 0.026 0.000 1.306 327 L CA -0.915 53.940 54.840 0.023 0.000 0.731 327 L CB 1.978 44.041 42.059 0.006 0.000 1.123 327 L HN -0.169 nan 8.230 nan 0.000 0.553 328 P HA -0.090 nan 4.420 nan 0.000 0.221 328 P C 0.430 177.747 177.300 0.028 0.000 1.145 328 P CA 1.279 64.396 63.100 0.028 0.000 0.795 328 P CB 0.226 31.944 31.700 0.030 0.000 0.775 329 I N 0.666 121.255 120.570 0.032 0.000 2.312 329 I HA 0.160 4.330 4.170 0.000 0.000 0.291 329 I C 0.559 176.687 176.117 0.018 0.000 1.031 329 I CA -0.574 60.744 61.300 0.029 0.000 1.293 329 I CB 0.718 38.742 38.000 0.039 0.000 1.403 329 I HN -0.247 nan 8.210 nan 0.000 0.484 330 R N 6.061 126.569 120.500 0.013 0.000 2.275 330 R HA 0.428 4.768 4.340 0.000 0.000 0.326 330 R C -0.931 175.370 176.300 0.001 0.000 0.973 330 R CA -0.680 55.420 56.100 -0.000 0.000 0.854 330 R CB 1.897 32.201 30.300 0.006 0.000 1.156 330 R HN 0.407 nan 8.270 nan 0.000 0.487 331 V N 2.665 122.575 119.914 -0.007 0.000 2.398 331 V HA 0.266 4.386 4.120 0.000 0.000 0.286 331 V C -0.218 175.871 176.094 -0.008 0.000 1.026 331 V CA -0.627 61.674 62.300 0.002 0.000 0.868 331 V CB 1.635 33.466 31.823 0.014 0.000 0.982 331 V HN 0.726 nan 8.190 nan 0.000 0.443 332 E N 6.816 127.017 120.200 0.002 0.000 2.055 332 E HA 0.413 4.763 4.350 0.000 0.000 0.274 332 E C -0.627 175.980 176.600 0.010 0.000 0.949 332 E CA -0.535 55.867 56.400 0.003 0.000 0.775 332 E CB 0.868 30.575 29.700 0.012 0.000 1.097 332 E HN 0.718 nan 8.360 nan 0.000 0.404 333 L N 2.624 123.854 121.223 0.011 0.000 2.479 333 L HA 0.418 4.758 4.340 0.000 0.000 0.249 333 L C 0.924 177.808 176.870 0.023 0.000 1.178 333 L CA -0.491 54.359 54.840 0.018 0.000 0.811 333 L CB 0.901 42.974 42.059 0.022 0.000 1.187 333 L HN 0.603 nan 8.230 nan 0.000 0.480 334 T N -2.317 112.252 114.554 0.025 0.000 2.926 334 T HA 0.730 5.080 4.350 0.000 0.000 0.289 334 T C -0.315 174.411 174.700 0.043 0.000 1.054 334 T CA -0.719 61.401 62.100 0.033 0.000 1.015 334 T CB 1.927 70.811 68.868 0.025 0.000 1.167 334 T HN 0.714 nan 8.240 nan 0.000 0.526 335 A N 1.232 124.089 122.820 0.061 0.000 2.287 335 A HA 0.682 5.002 4.320 0.000 0.000 0.273 335 A C 0.206 177.843 177.584 0.088 0.000 1.091 335 A CA -0.917 51.175 52.037 0.091 0.000 0.817 335 A CB -0.125 18.949 19.000 0.123 0.000 1.069 335 A HN 0.880 nan 8.150 nan 0.000 0.492 336 L N 2.198 123.507 121.223 0.144 0.000 2.281 336 L HA 0.322 4.662 4.340 0.000 0.000 0.285 336 L C 0.935 177.912 176.870 0.178 0.000 1.074 336 L CA -0.399 54.538 54.840 0.161 0.000 0.817 336 L CB 0.768 42.926 42.059 0.164 0.000 1.168 336 L HN 0.888 nan 8.230 nan 0.000 0.434 337 S N 2.365 118.054 115.700 -0.018 0.000 2.646 337 S HA 0.495 4.965 4.470 0.000 0.000 0.273 337 S C 1.212 175.499 174.600 -0.521 0.000 1.168 337 S CA -0.109 57.870 58.200 -0.367 0.000 1.013 337 S CB 1.420 64.483 63.200 -0.229 0.000 1.098 337 S HN 0.622 nan 8.310 nan 0.000 0.544 338 A N 0.660 122.972 122.820 -0.846 0.000 1.877 338 A HA 0.184 4.504 4.320 0.000 0.000 0.216 338 A C 2.337 179.831 177.584 -0.151 0.000 1.186 338 A CA 1.787 53.494 52.037 -0.551 0.000 0.620 338 A CB -1.729 17.059 19.000 -0.352 0.000 0.822 338 A HN 1.337 nan 8.150 nan 0.000 0.443 339 A N -0.469 122.283 122.820 -0.113 0.000 2.119 339 A HA -0.051 4.269 4.320 0.000 0.000 0.217 339 A C 1.463 179.049 177.584 0.002 0.000 1.153 339 A CA 1.598 53.614 52.037 -0.036 0.000 0.692 339 A CB -0.423 18.552 19.000 -0.041 0.000 0.799 339 A HN 0.440 nan 8.150 nan 0.000 0.458 340 D N -1.229 119.184 120.400 0.021 0.000 2.277 340 D HA 0.009 4.649 4.640 0.000 0.000 0.208 340 D C 0.979 177.282 176.300 0.004 0.000 0.962 340 D CA 0.748 54.754 54.000 0.011 0.000 0.865 340 D CB -0.211 40.586 40.800 -0.005 0.000 0.939 340 D HN 0.484 nan 8.370 nan 0.000 0.510 341 F N 0.697 120.595 119.950 -0.086 0.000 2.569 341 F HA 0.126 4.653 4.527 0.000 0.000 0.295 341 F C 2.234 178.015 175.800 -0.033 0.000 1.115 341 F CA 0.239 58.213 58.000 -0.044 0.000 1.450 341 F CB 0.013 38.995 39.000 -0.031 0.000 1.107 341 F HN -0.078 nan 8.300 nan 0.000 0.563 342 E N 0.333 120.611 120.200 0.129 0.000 2.204 342 E HA -0.146 4.204 4.350 0.000 0.000 0.194 342 E C 2.084 178.699 176.600 0.025 0.000 0.989 342 E CA 0.869 57.305 56.400 0.060 0.000 0.824 342 E CB 0.209 29.929 29.700 0.034 0.000 0.756 342 E HN 0.375 nan 8.360 nan 0.000 0.477 343 R N -0.075 120.428 120.500 0.004 0.000 2.074 343 R HA 0.156 4.496 4.340 0.000 0.000 0.218 343 R C 2.431 178.708 176.300 -0.039 0.000 1.137 343 R CA 0.720 56.807 56.100 -0.023 0.000 0.998 343 R CB -0.177 30.102 30.300 -0.036 0.000 0.895 343 R HN 0.161 nan 8.270 nan 0.000 0.442 344 I N 1.519 122.045 120.570 -0.073 0.000 2.800 344 I HA -0.230 3.940 4.170 0.000 0.000 0.266 344 I C 1.615 177.709 176.117 -0.039 0.000 1.249 344 I CA 0.659 61.901 61.300 -0.096 0.000 1.458 344 I CB -0.019 37.854 38.000 -0.213 0.000 1.093 344 I HN 0.132 nan 8.210 nan 0.000 0.466 345 L N -0.148 121.073 121.223 -0.004 0.000 2.446 345 L HA -0.041 4.299 4.340 0.000 0.000 0.219 345 L C 1.953 178.853 176.870 0.051 0.000 1.116 345 L CA 1.684 56.547 54.840 0.039 0.000 0.844 345 L CB -0.396 41.691 42.059 0.046 0.000 0.970 345 L HN 0.417 nan 8.230 nan 0.000 0.457 346 T N -6.748 107.820 114.554 0.022 0.000 3.464 346 T HA 0.062 4.412 4.350 0.000 0.000 0.222 346 T C 1.438 176.118 174.700 -0.033 0.000 0.982 346 T CA 0.237 62.350 62.100 0.021 0.000 1.132 346 T CB -0.299 68.588 68.868 0.031 0.000 1.226 346 T HN 0.086 nan 8.240 nan 0.000 0.346 347 E N 2.436 122.602 120.200 -0.057 0.000 2.149 347 E HA -0.125 4.225 4.350 0.000 0.000 0.215 347 E C -1.523 174.964 176.600 -0.188 0.000 1.055 347 E CA 1.486 57.820 56.400 -0.110 0.000 0.870 347 E CB -1.733 27.911 29.700 -0.093 0.000 0.764 347 E HN 0.446 nan 8.360 nan 0.000 0.463 348 P HA -0.007 nan 4.420 nan 0.000 0.271 348 P C -0.529 176.637 177.300 -0.223 0.000 1.218 348 P CA 0.363 63.332 63.100 -0.219 0.000 0.780 348 P CB 0.420 32.046 31.700 -0.122 0.000 0.901 349 H N 2.238 121.141 119.070 -0.279 0.000 2.886 349 H HA 0.224 4.780 4.556 0.000 0.000 0.329 349 H C 1.217 176.480 175.328 -0.108 0.000 1.044 349 H CA 1.203 57.126 56.048 -0.208 0.000 1.456 349 H CB 0.117 29.706 29.762 -0.289 0.000 1.464 349 H HN 0.649 nan 8.280 nan 0.000 0.573 350 A N 2.773 125.653 122.820 0.100 0.000 3.031 350 A HA -0.224 4.096 4.320 0.000 0.000 0.244 350 A C 1.109 178.728 177.584 0.058 0.000 1.341 350 A CA 0.722 52.800 52.037 0.069 0.000 0.943 350 A CB -2.308 16.742 19.000 0.084 0.000 1.122 350 A HN 0.800 nan 8.150 nan 0.000 0.760 351 S N -0.630 115.099 115.700 0.049 0.000 2.569 351 S HA 0.478 4.948 4.470 0.000 0.000 0.274 351 S C 1.443 176.107 174.600 0.107 0.000 1.353 351 S CA -0.073 58.165 58.200 0.063 0.000 1.023 351 S CB 0.467 63.692 63.200 0.042 0.000 0.876 351 S HN 0.815 nan 8.310 nan 0.000 0.540 352 L N 1.318 122.627 121.223 0.144 0.000 2.013 352 L HA -0.181 4.159 4.340 0.000 0.000 0.212 352 L C 3.160 180.227 176.870 0.329 0.000 1.073 352 L CA 1.934 56.910 54.840 0.227 0.000 0.753 352 L CB -1.955 40.246 42.059 0.237 0.000 0.890 352 L HN 1.028 nan 8.230 nan 0.000 0.432 353 T N -2.511 112.231 114.554 0.313 0.000 2.635 353 T HA -0.222 4.128 4.350 0.000 0.000 0.267 353 T C 1.686 176.580 174.700 0.323 0.000 1.040 353 T CA 1.405 63.816 62.100 0.518 0.000 1.156 353 T CB -0.419 68.725 68.868 0.461 0.000 0.863 353 T HN 0.307 nan 8.240 nan 0.000 0.430 354 E N 1.612 121.919 120.200 0.178 0.000 2.051 354 E HA -0.150 4.200 4.350 0.000 0.000 0.192 354 E C 2.569 179.208 176.600 0.065 0.000 0.991 354 E CA 1.320 57.772 56.400 0.086 0.000 0.799 354 E CB -0.471 29.267 29.700 0.063 0.000 0.748 354 E HN 0.702 nan 8.360 nan 0.000 0.449 355 Q N -0.308 119.534 119.800 0.069 0.000 2.096 355 Q HA -0.182 4.158 4.340 0.000 0.000 0.204 355 Q C 2.021 177.970 176.000 -0.086 0.000 0.982 355 Q CA 1.474 57.258 55.803 -0.030 0.000 0.850 355 Q CB -0.277 28.412 28.738 -0.082 0.000 0.901 355 Q HN 0.368 nan 8.270 nan 0.000 0.422 356 Y N 0.556 120.900 120.300 0.074 0.000 2.457 356 Y HA -0.070 4.480 4.550 0.000 0.000 0.292 356 Y C 2.294 178.191 175.900 -0.005 0.000 1.125 356 Y CA 0.793 58.938 58.100 0.076 0.000 1.254 356 Y CB 0.133 38.706 38.460 0.188 0.000 1.012 356 Y HN 0.003 nan 8.280 nan 0.000 0.555 357 K N 0.142 120.578 120.400 0.060 0.000 2.025 357 K HA -0.131 4.189 4.320 0.000 0.000 0.207 357 K C 2.220 178.788 176.600 -0.053 0.000 1.049 357 K CA 1.195 57.429 56.287 -0.088 0.000 0.933 357 K CB -0.188 32.237 32.500 -0.125 0.000 0.714 357 K HN 0.220 nan 8.250 nan 0.000 0.438 358 A N 0.923 123.722 122.820 -0.035 0.000 1.970 358 A HA 0.000 4.320 4.320 0.000 0.000 0.216 358 A C 1.963 179.523 177.584 -0.040 0.000 1.170 358 A CA 0.775 52.790 52.037 -0.038 0.000 0.645 358 A CB -0.347 18.632 19.000 -0.035 0.000 0.816 358 A HN 0.301 nan 8.150 nan 0.000 0.447 359 L N -0.935 120.257 121.223 -0.051 0.000 2.465 359 L HA 0.002 4.342 4.340 0.000 0.000 0.224 359 L C 1.857 178.722 176.870 -0.009 0.000 1.145 359 L CA 0.407 55.213 54.840 -0.057 0.000 0.834 359 L CB -0.150 41.826 42.059 -0.139 0.000 0.944 359 L HN 0.330 nan 8.230 nan 0.000 0.451 360 M N -1.695 117.910 119.600 0.009 0.000 2.333 360 M HA 0.184 4.664 4.480 0.000 0.000 0.257 360 M C 1.930 178.224 176.300 -0.011 0.000 1.078 360 M CA 0.328 55.641 55.300 0.021 0.000 1.005 360 M CB -0.014 32.615 32.600 0.049 0.000 1.444 360 M HN 0.140 nan 8.290 nan 0.000 0.496 361 A N -0.232 122.573 122.820 -0.024 0.000 1.997 361 A HA 0.040 4.360 4.320 0.000 0.000 0.212 361 A C 1.854 179.423 177.584 -0.024 0.000 1.178 361 A CA 1.066 53.084 52.037 -0.031 0.000 0.698 361 A CB -0.564 18.413 19.000 -0.039 0.000 0.842 361 A HN 0.353 nan 8.150 nan 0.000 0.458 362 T N 0.251 114.793 114.554 -0.021 0.000 3.228 362 T HA 0.006 4.356 4.350 0.000 0.000 0.261 362 T C 1.171 175.862 174.700 -0.015 0.000 1.171 362 T CA 0.887 62.976 62.100 -0.019 0.000 1.056 362 T CB -0.036 68.820 68.868 -0.020 0.000 0.938 362 T HN 0.367 nan 8.240 nan 0.000 0.539 363 E N -0.081 120.112 120.200 -0.013 0.000 2.490 363 E HA 0.218 4.568 4.350 0.000 0.000 0.209 363 E C 1.490 178.081 176.600 -0.016 0.000 0.971 363 E CA 0.290 56.683 56.400 -0.011 0.000 0.988 363 E CB 0.750 30.448 29.700 -0.003 0.000 1.029 363 E HN 0.493 nan 8.360 nan 0.000 0.496 364 G N 0.992 109.781 108.800 -0.019 0.000 2.144 364 G HA2 -0.223 3.737 3.960 0.000 0.000 0.218 364 G HA3 -0.223 3.737 3.960 0.000 0.000 0.218 364 G C 0.193 175.079 174.900 -0.023 0.000 0.988 364 G CA 0.374 45.462 45.100 -0.021 0.000 0.659 364 G HN 0.104 nan 8.290 nan 0.000 0.522 365 V N 0.231 120.130 119.914 -0.025 0.000 2.815 365 V HA 0.607 4.727 4.120 0.000 0.000 0.314 365 V C 0.289 176.356 176.094 -0.045 0.000 1.064 365 V CA -0.951 61.331 62.300 -0.030 0.000 0.952 365 V CB 1.994 33.804 31.823 -0.021 0.000 1.020 365 V HN 0.372 nan 8.190 nan 0.000 0.439 366 N N 2.207 120.872 118.700 -0.057 0.000 2.361 366 N HA 0.727 5.467 4.740 0.000 0.000 0.302 366 N C -1.323 174.119 175.510 -0.113 0.000 1.074 366 N CA -0.666 52.335 53.050 -0.082 0.000 0.850 366 N CB 1.780 40.224 38.487 -0.071 0.000 1.228 366 N HN 0.757 nan 8.380 nan 0.000 0.491 367 I N -0.058 120.405 120.570 -0.178 0.000 2.499 367 I HA 0.620 4.790 4.170 0.000 0.000 0.288 367 I C -0.861 175.048 176.117 -0.347 0.000 1.048 367 I CA -1.062 60.082 61.300 -0.261 0.000 1.062 367 I CB 1.898 39.695 38.000 -0.338 0.000 1.238 367 I HN 0.357 nan 8.210 nan 0.000 0.426 368 A N 6.502 129.191 122.820 -0.219 0.000 2.260 368 A HA 0.680 5.000 4.320 0.000 0.000 0.314 368 A C -0.935 176.695 177.584 0.077 0.000 1.257 368 A CA -0.388 51.577 52.037 -0.120 0.000 0.871 368 A CB 0.254 19.223 19.000 -0.052 0.000 1.166 368 A HN 0.775 nan 8.150 nan 0.000 0.522 369 F N 2.924 122.859 119.950 -0.025 0.000 2.300 369 F HA 0.158 4.685 4.527 0.000 0.000 0.364 369 F C 1.365 177.162 175.800 -0.004 0.000 1.090 369 F CA -0.618 57.376 58.000 -0.011 0.000 1.200 369 F CB 1.206 40.211 39.000 0.007 0.000 1.493 369 F HN 0.664 nan 8.300 nan 0.000 0.518 370 T N 0.494 115.152 114.554 0.174 0.000 2.855 370 T HA -0.057 4.293 4.350 0.000 0.000 0.322 370 T C 1.661 176.406 174.700 0.075 0.000 1.088 370 T CA 0.384 62.540 62.100 0.094 0.000 1.104 370 T CB 1.114 70.020 68.868 0.064 0.000 0.996 370 T HN 0.735 nan 8.240 nan 0.000 0.549 371 T N 0.688 115.273 114.554 0.052 0.000 2.821 371 T HA -0.124 4.226 4.350 0.000 0.000 0.267 371 T C 1.415 176.130 174.700 0.026 0.000 1.046 371 T CA 1.362 63.484 62.100 0.037 0.000 1.139 371 T CB -0.466 68.419 68.868 0.028 0.000 0.871 371 T HN 0.814 nan 8.240 nan 0.000 0.454 372 D N 1.953 122.369 120.400 0.026 0.000 2.392 372 D HA 0.152 4.792 4.640 0.000 0.000 0.228 372 D C 1.483 177.795 176.300 0.020 0.000 1.003 372 D CA 0.716 54.728 54.000 0.021 0.000 0.917 372 D CB -0.381 40.432 40.800 0.022 0.000 0.890 372 D HN 0.632 nan 8.370 nan 0.000 0.532 373 A N -0.289 122.544 122.820 0.021 0.000 2.469 373 A HA 0.332 4.652 4.320 0.000 0.000 0.245 373 A C 1.795 179.363 177.584 -0.026 0.000 1.221 373 A CA -0.158 51.885 52.037 0.010 0.000 0.946 373 A CB 0.395 19.413 19.000 0.029 0.000 1.049 373 A HN 0.137 nan 8.150 nan 0.000 0.529 374 V N 0.011 119.915 119.914 -0.017 0.000 3.052 374 V HA -0.077 4.043 4.120 0.000 0.000 0.254 374 V C 2.199 178.287 176.094 -0.009 0.000 1.100 374 V CA 1.612 63.893 62.300 -0.031 0.000 1.112 374 V CB -0.275 31.546 31.823 -0.004 0.000 0.738 374 V HN 0.466 nan 8.190 nan 0.000 0.469 375 K N 0.641 121.041 120.400 0.001 0.000 2.007 375 K HA -0.056 4.264 4.320 0.000 0.000 0.206 375 K C 1.521 178.123 176.600 0.002 0.000 1.047 375 K CA 1.008 57.298 56.287 0.006 0.000 0.937 375 K CB -0.123 32.381 32.500 0.007 0.000 0.718 375 K HN 0.316 nan 8.250 nan 0.000 0.438 376 K N 0.750 121.149 120.400 -0.003 0.000 2.706 376 K HA 0.070 4.390 4.320 0.000 0.000 0.217 376 K C 0.909 177.498 176.600 -0.019 0.000 1.019 376 K CA 0.364 56.647 56.287 -0.007 0.000 1.181 376 K CB 0.141 32.640 32.500 -0.002 0.000 0.940 376 K HN 0.219 nan 8.250 nan 0.000 0.491 377 I N -1.770 118.788 120.570 -0.020 0.000 4.916 377 I HA 0.020 4.190 4.170 0.000 0.000 0.335 377 I C 1.387 177.511 176.117 0.012 0.000 1.274 377 I CA 0.219 61.501 61.300 -0.030 0.000 1.365 377 I CB 0.799 38.748 38.000 -0.085 0.000 1.395 377 I HN 0.047 nan 8.210 nan 0.000 0.485 378 A N 0.125 122.963 122.820 0.030 0.000 2.085 378 A HA 0.059 4.379 4.320 0.000 0.000 0.208 378 A C 1.924 179.497 177.584 -0.019 0.000 1.191 378 A CA 0.492 52.579 52.037 0.083 0.000 0.799 378 A CB 0.008 19.088 19.000 0.133 0.000 0.877 378 A HN 0.317 nan 8.150 nan 0.000 0.473 379 E N -0.190 120.007 120.200 -0.005 0.000 2.442 379 E HA 0.194 4.544 4.350 0.000 0.000 0.195 379 E C 1.395 178.001 176.600 0.010 0.000 1.030 379 E CA 0.592 57.001 56.400 0.016 0.000 0.869 379 E CB 0.049 29.763 29.700 0.024 0.000 0.857 379 E HN 0.480 nan 8.360 nan 0.000 0.505 380 A N -0.003 122.806 122.820 -0.017 0.000 2.308 380 A HA 0.419 4.739 4.320 0.000 0.000 0.217 380 A C 1.673 179.228 177.584 -0.047 0.000 1.216 380 A CA 0.607 52.626 52.037 -0.030 0.000 0.864 380 A CB 0.236 19.220 19.000 -0.026 0.000 0.902 380 A HN 0.275 nan 8.150 nan 0.000 0.499 381 A N -1.871 120.903 122.820 -0.076 0.000 2.229 381 A HA 0.404 4.724 4.320 0.000 0.000 0.211 381 A C 1.462 178.905 177.584 -0.236 0.000 1.193 381 A CA 0.403 52.374 52.037 -0.110 0.000 0.879 381 A CB -0.268 18.711 19.000 -0.035 0.000 0.911 381 A HN 0.463 nan 8.150 nan 0.000 0.492 382 F N 0.918 120.589 119.950 -0.465 0.000 2.262 382 F HA 0.175 4.702 4.527 0.000 0.000 0.292 382 F C 1.907 177.567 175.800 -0.232 0.000 1.081 382 F CA 1.004 58.725 58.000 -0.466 0.000 1.355 382 F CB -0.094 38.641 39.000 -0.442 0.000 1.069 382 F HN 0.181 nan 8.300 nan 0.000 0.506 383 R N 0.297 120.700 120.500 -0.161 0.000 2.303 383 R HA -0.070 4.270 4.340 0.000 0.000 0.225 383 R C 1.296 177.482 176.300 -0.191 0.000 1.114 383 R CA 1.527 57.508 56.100 -0.198 0.000 1.007 383 R CB -0.836 29.410 30.300 -0.090 0.000 0.861 383 R HN 0.295 nan 8.270 nan 0.000 0.471 384 V N -0.524 119.289 119.914 -0.168 0.000 3.125 384 V HA 0.057 4.177 4.120 0.000 0.000 0.249 384 V C 1.275 177.290 176.094 -0.132 0.000 1.113 384 V CA 1.269 63.497 62.300 -0.120 0.000 1.106 384 V CB -0.195 31.586 31.823 -0.070 0.000 0.768 384 V HN 0.402 nan 8.190 nan 0.000 0.468 385 N N 0.214 118.808 118.700 -0.177 0.000 2.457 385 N HA -0.105 4.635 4.740 0.000 0.000 0.180 385 N C 1.634 177.025 175.510 -0.197 0.000 1.050 385 N CA 0.499 53.466 53.050 -0.138 0.000 0.906 385 N CB 0.211 38.655 38.487 -0.072 0.000 0.968 385 N HN 0.507 nan 8.380 nan 0.000 0.445 386 E N 1.089 121.092 120.200 -0.327 0.000 2.479 386 E HA 0.021 4.371 4.350 0.000 0.000 0.193 386 E C 0.113 176.603 176.600 -0.183 0.000 1.049 386 E CA 0.357 56.575 56.400 -0.304 0.000 0.870 386 E CB 0.324 29.744 29.700 -0.468 0.000 0.944 386 E HN 0.172 nan 8.360 nan 0.000 0.492 387 K N 0.084 120.397 120.400 -0.145 0.000 2.644 387 K HA 0.168 4.488 4.320 0.000 0.000 0.198 387 K C -0.936 175.625 176.600 -0.064 0.000 1.113 387 K CA 0.049 56.279 56.287 -0.096 0.000 1.073 387 K CB 1.636 34.079 32.500 -0.095 0.000 0.811 387 K HN 0.015 nan 8.250 nan 0.000 0.508 388 T N -1.845 112.675 114.554 -0.058 0.000 2.669 388 T HA 0.061 4.411 4.350 0.000 0.000 0.283 388 T C -1.320 173.367 174.700 -0.023 0.000 1.967 388 T CA -1.170 60.911 62.100 -0.031 0.000 0.941 388 T CB 0.509 69.362 68.868 -0.024 0.000 2.124 388 T HN -0.171 nan 8.240 nan 0.000 0.439 389 E N 2.031 122.228 120.200 -0.005 0.000 2.452 389 E HA 0.164 4.514 4.350 0.000 0.000 0.261 389 E C 0.088 176.695 176.600 0.011 0.000 0.987 389 E CA 0.244 56.649 56.400 0.008 0.000 0.926 389 E CB 0.044 29.754 29.700 0.018 0.000 0.934 389 E HN 0.553 nan 8.360 nan 0.000 0.452 390 N N 4.093 122.807 118.700 0.023 0.000 3.083 390 N HA 0.075 4.815 4.740 0.000 0.000 0.260 390 N C 0.526 176.081 175.510 0.076 0.000 1.163 390 N CA -0.181 52.898 53.050 0.047 0.000 1.060 390 N CB 0.038 38.557 38.487 0.055 0.000 1.345 390 N HN 0.504 nan 8.380 nan 0.000 0.515 391 I N -0.279 120.335 120.570 0.072 0.000 3.334 391 I HA 0.182 4.352 4.170 0.000 0.000 0.282 391 I C 1.245 177.418 176.117 0.094 0.000 1.313 391 I CA 0.061 61.403 61.300 0.071 0.000 1.396 391 I CB -0.995 37.037 38.000 0.052 0.000 1.054 391 I HN 0.479 nan 8.210 nan 0.000 0.495 392 G N 1.629 110.527 108.800 0.163 0.000 2.525 392 G HA2 -0.333 3.627 3.960 0.000 0.000 0.248 392 G HA3 -0.333 3.627 3.960 0.000 0.000 0.248 392 G C 0.842 175.889 174.900 0.244 0.000 1.238 392 G CA 0.654 45.892 45.100 0.231 0.000 0.926 392 G HN 0.510 nan 8.290 nan 0.000 0.574 393 A N -0.329 122.501 122.820 0.018 0.000 1.903 393 A HA -0.170 4.150 4.320 0.000 0.000 0.219 393 A C 2.378 179.895 177.584 -0.113 0.000 1.191 393 A CA 2.815 54.766 52.037 -0.143 0.000 0.638 393 A CB -0.656 18.206 19.000 -0.229 0.000 0.823 393 A HN 0.926 nan 8.150 nan 0.000 0.451 394 R N -1.282 119.101 120.500 -0.194 0.000 2.244 394 R HA -0.223 4.117 4.340 0.000 0.000 0.252 394 R C 2.264 178.498 176.300 -0.110 0.000 1.177 394 R CA 1.530 57.433 56.100 -0.328 0.000 1.004 394 R CB -0.317 29.896 30.300 -0.145 0.000 0.873 394 R HN 0.528 nan 8.270 nan 0.000 0.469 395 R N 1.293 121.823 120.500 0.051 0.000 2.081 395 R HA -0.077 4.263 4.340 0.000 0.000 0.235 395 R C 1.841 178.228 176.300 0.144 0.000 1.131 395 R CA 1.417 57.586 56.100 0.115 0.000 0.960 395 R CB -0.627 29.771 30.300 0.164 0.000 0.856 395 R HN 0.209 nan 8.270 nan 0.000 0.436 396 L N -0.439 120.907 121.223 0.203 0.000 1.990 396 L HA -0.287 4.053 4.340 0.000 0.000 0.213 396 L C 2.437 179.459 176.870 0.254 0.000 1.072 396 L CA 2.206 57.186 54.840 0.233 0.000 0.755 396 L CB -0.751 41.460 42.059 0.254 0.000 0.889 396 L HN 0.458 nan 8.230 nan 0.000 0.432 397 H N -0.845 118.299 119.070 0.124 0.000 2.265 397 H HA -0.221 4.336 4.556 0.000 0.000 0.293 397 H C 2.418 177.809 175.328 0.105 0.000 1.089 397 H CA 1.764 57.889 56.048 0.129 0.000 1.244 397 H CB -0.312 29.522 29.762 0.120 0.000 1.355 397 H HN 0.504 nan 8.280 nan 0.000 0.485 398 T N -0.751 113.937 114.554 0.224 0.000 2.881 398 T HA -0.106 4.244 4.350 0.000 0.000 0.270 398 T C 2.144 176.895 174.700 0.085 0.000 1.068 398 T CA 1.225 63.404 62.100 0.131 0.000 1.131 398 T CB -0.776 68.149 68.868 0.095 0.000 0.871 398 T HN 0.080 nan 8.240 nan 0.000 0.479 399 V N 1.423 121.388 119.914 0.086 0.000 2.283 399 V HA -0.079 4.041 4.120 0.000 0.000 0.243 399 V C 2.879 178.972 176.094 -0.002 0.000 1.039 399 V CA 1.537 63.860 62.300 0.038 0.000 1.016 399 V CB -0.635 31.216 31.823 0.046 0.000 0.650 399 V HN 0.366 nan 8.190 nan 0.000 0.449 400 M N -0.009 119.588 119.600 -0.005 0.000 2.080 400 M HA -0.185 4.295 4.480 0.000 0.000 0.260 400 M C 2.257 178.452 176.300 -0.174 0.000 1.068 400 M CA 1.859 57.077 55.300 -0.137 0.000 1.109 400 M CB -1.381 31.117 32.600 -0.169 0.000 1.342 400 M HN 0.420 nan 8.290 nan 0.000 0.405 401 E N 0.514 120.687 120.200 -0.044 0.000 2.187 401 E HA -0.245 4.105 4.350 0.000 0.000 0.199 401 E C 2.011 178.608 176.600 -0.006 0.000 1.004 401 E CA 1.662 58.071 56.400 0.014 0.000 0.813 401 E CB -0.135 29.622 29.700 0.095 0.000 0.736 401 E HN 0.261 nan 8.360 nan 0.000 0.468 402 R N -0.515 119.977 120.500 -0.014 0.000 2.119 402 R HA 0.041 4.381 4.340 0.000 0.000 0.222 402 R C 2.062 178.343 176.300 -0.032 0.000 1.088 402 R CA 0.872 56.962 56.100 -0.017 0.000 0.984 402 R CB -0.644 29.646 30.300 -0.016 0.000 0.884 402 R HN 0.342 nan 8.270 nan 0.000 0.447 403 L N -0.152 121.039 121.223 -0.053 0.000 2.023 403 L HA 0.058 4.398 4.340 0.000 0.000 0.205 403 L C 1.215 178.088 176.870 0.005 0.000 1.073 403 L CA 1.722 56.538 54.840 -0.039 0.000 0.745 403 L CB -0.292 41.727 42.059 -0.067 0.000 0.900 403 L HN 0.162 nan 8.230 nan 0.000 0.435 404 M N -0.494 119.066 119.600 -0.067 0.000 2.654 404 M HA 0.046 4.526 4.480 0.000 0.000 0.217 404 M C 1.018 177.357 176.300 0.064 0.000 1.183 404 M CA 0.313 55.608 55.300 -0.009 0.000 0.991 404 M CB -1.285 31.205 32.600 -0.183 0.000 1.749 404 M HN 0.244 nan 8.290 nan 0.000 0.475 405 D N 0.968 121.397 120.400 0.048 0.000 2.289 405 D HA -0.085 4.555 4.640 0.000 0.000 0.207 405 D C 1.883 178.235 176.300 0.087 0.000 0.966 405 D CA 0.972 55.006 54.000 0.057 0.000 0.868 405 D CB 0.433 41.242 40.800 0.015 0.000 0.943 405 D HN 0.051 nan 8.370 nan 0.000 0.514 406 K N 0.294 120.755 120.400 0.103 0.000 2.202 406 K HA 0.077 4.397 4.320 0.000 0.000 0.201 406 K C 2.130 178.842 176.600 0.188 0.000 1.051 406 K CA 0.087 56.455 56.287 0.134 0.000 0.977 406 K CB -0.068 32.492 32.500 0.101 0.000 0.792 406 K HN 0.289 nan 8.250 nan 0.000 0.469 407 I N 0.036 120.717 120.570 0.186 0.000 2.339 407 I HA -0.159 4.011 4.170 0.000 0.000 0.245 407 I C 2.014 178.229 176.117 0.164 0.000 1.096 407 I CA 0.872 62.273 61.300 0.169 0.000 1.408 407 I CB -0.195 37.902 38.000 0.162 0.000 1.092 407 I HN 0.011 nan 8.210 nan 0.000 0.423 408 S N 0.280 116.092 115.700 0.185 0.000 2.462 408 S HA -0.236 4.234 4.470 0.000 0.000 0.243 408 S C 1.768 176.501 174.600 0.222 0.000 1.003 408 S CA 1.538 59.855 58.200 0.194 0.000 0.970 408 S CB -0.584 62.748 63.200 0.219 0.000 0.762 408 S HN 0.606 nan 8.310 nan 0.000 0.510 409 F N 2.293 122.282 119.950 0.064 0.000 2.220 409 F HA 0.275 4.802 4.527 0.000 0.000 0.290 409 F C 1.543 177.368 175.800 0.042 0.000 1.080 409 F CA 1.113 59.143 58.000 0.049 0.000 1.318 409 F CB -0.325 38.701 39.000 0.043 0.000 1.063 409 F HN 0.205 nan 8.300 nan 0.000 0.498 410 S N 0.236 115.899 115.700 -0.061 0.000 2.835 410 S HA 0.643 5.113 4.470 0.000 0.000 0.194 410 S C 0.596 175.159 174.600 -0.062 0.000 1.364 410 S CA -0.088 58.007 58.200 -0.176 0.000 1.167 410 S CB 0.248 63.399 63.200 -0.082 0.000 1.223 410 S HN 0.348 nan 8.310 nan 0.000 0.512 411 A N 1.220 124.007 122.820 -0.054 0.000 2.140 411 A HA 0.316 4.636 4.320 0.000 0.000 0.209 411 A C 2.039 179.599 177.584 -0.040 0.000 1.181 411 A CA 0.395 52.420 52.037 -0.019 0.000 0.824 411 A CB -0.356 18.650 19.000 0.011 0.000 0.879 411 A HN 0.589 nan 8.150 nan 0.000 0.480 412 S N 0.884 116.540 115.700 -0.072 0.000 2.336 412 S HA -0.092 4.378 4.470 0.000 0.000 0.216 412 S C 1.110 175.671 174.600 -0.065 0.000 1.032 412 S CA 1.307 59.466 58.200 -0.068 0.000 0.973 412 S CB -0.369 62.778 63.200 -0.088 0.000 0.888 412 S HN 0.551 nan 8.310 nan 0.000 0.455 413 D N 0.940 121.286 120.400 -0.088 0.000 2.392 413 D HA 0.079 4.719 4.640 0.000 0.000 0.228 413 D C 0.038 176.312 176.300 -0.044 0.000 1.003 413 D CA 0.679 54.638 54.000 -0.068 0.000 0.917 413 D CB -0.110 40.638 40.800 -0.086 0.000 0.890 413 D HN 0.347 nan 8.370 nan 0.000 0.532 414 M N 0.563 120.140 119.600 -0.038 0.000 2.073 414 M HA 0.168 4.648 4.480 0.000 0.000 0.218 414 M C -0.636 175.652 176.300 -0.020 0.000 0.949 414 M CA -0.644 54.643 55.300 -0.022 0.000 0.722 414 M CB 1.009 33.602 32.600 -0.011 0.000 1.762 414 M HN -0.270 nan 8.290 nan 0.000 0.348 415 N N 0.533 119.221 118.700 -0.021 0.000 2.498 415 N HA 0.577 5.317 4.740 0.000 0.000 0.287 415 N C 0.829 176.328 175.510 -0.018 0.000 1.097 415 N CA 1.171 54.209 53.050 -0.020 0.000 0.973 415 N CB 1.233 39.708 38.487 -0.021 0.000 1.153 415 N HN 0.694 nan 8.380 nan 0.000 0.472 416 G N 1.202 109.991 108.800 -0.020 0.000 2.272 416 G HA2 -0.240 3.720 3.960 0.000 0.000 0.280 416 G HA3 -0.240 3.720 3.960 0.000 0.000 0.280 416 G C -0.532 174.355 174.900 -0.020 0.000 1.067 416 G CA 0.074 45.162 45.100 -0.020 0.000 0.902 416 G HN 0.634 nan 8.290 nan 0.000 0.500 417 Q N -0.750 119.036 119.800 -0.023 0.000 2.387 417 Q HA 0.650 4.990 4.340 0.000 0.000 0.273 417 Q C -0.649 175.330 176.000 -0.035 0.000 1.089 417 Q CA -0.631 55.158 55.803 -0.024 0.000 0.824 417 Q CB 2.045 30.773 28.738 -0.018 0.000 1.367 417 Q HN 0.166 nan 8.270 nan 0.000 0.443 418 T N 1.568 116.100 114.554 -0.037 0.000 2.963 418 T HA 0.371 4.721 4.350 0.000 0.000 0.343 418 T C -0.606 174.061 174.700 -0.055 0.000 1.146 418 T CA -0.351 61.718 62.100 -0.050 0.000 1.016 418 T CB 0.427 69.269 68.868 -0.044 0.000 1.046 418 T HN 0.223 nan 8.240 nan 0.000 0.496 419 V N 4.164 124.032 119.914 -0.077 0.000 2.472 419 V HA 0.411 4.531 4.120 0.000 0.000 0.290 419 V C 0.319 176.330 176.094 -0.137 0.000 1.037 419 V CA -1.184 61.056 62.300 -0.099 0.000 0.908 419 V CB 1.463 33.216 31.823 -0.116 0.000 0.985 419 V HN 0.700 nan 8.190 nan 0.000 0.454 420 N N 3.810 122.437 118.700 -0.122 0.000 2.444 420 N HA 0.414 5.154 4.740 0.000 0.000 0.271 420 N C -0.678 174.721 175.510 -0.184 0.000 1.069 420 N CA -0.144 52.845 53.050 -0.102 0.000 0.965 420 N CB 1.860 40.322 38.487 -0.041 0.000 1.092 420 N HN 0.585 nan 8.380 nan 0.000 0.476 421 I N 3.409 123.911 120.570 -0.113 0.000 2.310 421 I HA 0.066 4.236 4.170 0.000 0.000 0.287 421 I C -0.041 176.118 176.117 0.070 0.000 1.073 421 I CA -0.478 60.753 61.300 -0.115 0.000 1.216 421 I CB 0.282 38.351 38.000 0.115 0.000 1.415 421 I HN 0.532 nan 8.210 nan 0.000 0.480 422 D N 4.909 125.370 120.400 0.101 0.000 2.712 422 D HA 0.451 5.091 4.640 0.000 0.000 0.252 422 D C 0.975 177.346 176.300 0.119 0.000 1.123 422 D CA -0.531 53.529 54.000 0.099 0.000 1.109 422 D CB 0.561 41.405 40.800 0.072 0.000 1.313 422 D HN 0.263 nan 8.370 nan 0.000 0.629 423 A N 0.305 123.171 122.820 0.076 0.000 1.852 423 A HA -0.068 4.252 4.320 0.000 0.000 0.217 423 A C 2.202 179.825 177.584 0.066 0.000 1.215 423 A CA 3.529 55.600 52.037 0.057 0.000 0.641 423 A CB -1.686 17.336 19.000 0.038 0.000 0.838 423 A HN 0.825 nan 8.150 nan 0.000 0.450 424 A N -2.495 120.367 122.820 0.071 0.000 2.076 424 A HA -0.112 4.208 4.320 0.000 0.000 0.220 424 A C 2.065 179.697 177.584 0.081 0.000 1.160 424 A CA 1.880 53.954 52.037 0.062 0.000 0.653 424 A CB -0.663 18.373 19.000 0.061 0.000 0.801 424 A HN 0.841 nan 8.150 nan 0.000 0.455 425 Y N -0.260 120.047 120.300 0.010 0.000 2.301 425 Y HA -0.018 4.532 4.550 0.000 0.000 0.295 425 Y C 2.246 178.148 175.900 0.002 0.000 1.119 425 Y CA 1.484 59.592 58.100 0.014 0.000 1.162 425 Y CB -0.034 38.444 38.460 0.029 0.000 1.046 425 Y HN 0.041 nan 8.280 nan 0.000 0.538 426 V N 0.910 120.903 119.914 0.131 0.000 2.332 426 V HA -0.334 3.786 4.120 0.000 0.000 0.248 426 V C 2.645 178.694 176.094 -0.075 0.000 1.055 426 V CA 1.742 64.056 62.300 0.024 0.000 1.038 426 V CB -1.690 30.156 31.823 0.038 0.000 0.651 426 V HN 0.552 nan 8.190 nan 0.000 0.450 427 A N -0.119 122.670 122.820 -0.051 0.000 1.834 427 A HA -0.289 4.031 4.320 0.000 0.000 0.216 427 A C 1.946 179.472 177.584 -0.097 0.000 1.203 427 A CA 1.953 53.955 52.037 -0.059 0.000 0.621 427 A CB -0.793 18.188 19.000 -0.033 0.000 0.841 427 A HN 0.501 nan 8.150 nan 0.000 0.446 428 D N -0.262 120.065 120.400 -0.121 0.000 2.644 428 D HA 0.327 4.967 4.640 0.000 0.000 0.252 428 D C 1.063 177.227 176.300 -0.227 0.000 1.254 428 D CA 0.675 54.591 54.000 -0.141 0.000 0.884 428 D CB -0.005 40.726 40.800 -0.115 0.000 1.034 428 D HN 0.350 nan 8.370 nan 0.000 0.473 429 A N -0.543 122.138 122.820 -0.232 0.000 1.999 429 A HA 0.125 4.445 4.320 0.000 0.000 0.200 429 A C 1.912 179.413 177.584 -0.140 0.000 1.363 429 A CA 0.077 51.958 52.037 -0.261 0.000 0.844 429 A CB 0.019 18.831 19.000 -0.313 0.000 0.954 429 A HN 0.310 nan 8.150 nan 0.000 0.481 430 L N -3.943 117.217 121.223 -0.104 0.000 2.471 430 L HA 0.749 5.089 4.340 0.000 0.000 0.186 430 L C 1.466 178.300 176.870 -0.059 0.000 1.191 430 L CA 0.491 55.289 54.840 -0.069 0.000 0.835 430 L CB -0.698 41.328 42.059 -0.055 0.000 1.092 430 L HN 0.553 nan 8.230 nan 0.000 0.495 431 G N 0.266 109.033 108.800 -0.055 0.000 1.894 431 G HA2 -0.020 3.940 3.960 0.000 0.000 0.076 431 G HA3 -0.020 3.940 3.960 0.000 0.000 0.076 431 G C -1.350 173.527 174.900 -0.039 0.000 0.954 431 G CA -0.010 45.062 45.100 -0.046 0.000 1.214 431 G HN 0.594 nan 8.290 nan 0.000 0.409 432 E N -0.419 119.760 120.200 -0.035 0.000 2.232 432 E HA 0.741 5.091 4.350 0.000 0.000 0.264 432 E C -0.734 175.846 176.600 -0.034 0.000 0.973 432 E CA -1.090 55.290 56.400 -0.033 0.000 0.849 432 E CB 2.516 32.198 29.700 -0.030 0.000 1.198 432 E HN 0.856 nan 8.360 nan 0.000 0.407 433 V N 1.298 121.191 119.914 -0.035 0.000 2.501 433 V HA 0.377 4.497 4.120 0.000 0.000 0.277 433 V C -1.153 174.918 176.094 -0.040 0.000 1.004 433 V CA -0.733 61.544 62.300 -0.039 0.000 0.862 433 V CB 1.332 33.128 31.823 -0.045 0.000 1.035 433 V HN 0.567 nan 8.190 nan 0.000 0.448 434 V N 3.531 123.423 119.914 -0.036 0.000 2.656 434 V HA 0.478 4.598 4.120 0.000 0.000 0.307 434 V C 0.073 176.145 176.094 -0.036 0.000 1.051 434 V CA -0.621 61.656 62.300 -0.037 0.000 0.893 434 V CB 2.277 34.080 31.823 -0.034 0.000 0.999 434 V HN 0.919 nan 8.190 nan 0.000 0.426 435 E N 3.446 123.623 120.200 -0.039 0.000 2.342 435 E HA 0.173 4.523 4.350 0.000 0.000 0.257 435 E C 0.326 176.905 176.600 -0.035 0.000 1.150 435 E CA -0.708 55.670 56.400 -0.036 0.000 0.926 435 E CB 0.620 30.296 29.700 -0.039 0.000 1.074 435 E HN 0.688 nan 8.360 nan 0.000 0.449 436 N N 1.903 120.586 118.700 -0.028 0.000 2.219 436 N HA -0.166 4.574 4.740 0.000 0.000 0.263 436 N C -0.533 174.939 175.510 -0.062 0.000 1.269 436 N CA 0.447 53.478 53.050 -0.032 0.000 0.831 436 N CB 0.566 39.049 38.487 -0.006 0.000 1.059 436 N HN 0.410 nan 8.380 nan 0.000 0.475 437 E N 2.752 122.901 120.200 -0.084 0.000 2.346 437 E HA 0.000 4.350 4.350 0.000 0.000 0.317 437 E C 0.564 177.049 176.600 -0.191 0.000 1.404 437 E CA -0.050 56.282 56.400 -0.112 0.000 1.534 437 E CB -0.584 29.056 29.700 -0.101 0.000 1.309 437 E HN 0.366 nan 8.360 nan 0.000 0.499 438 D N 1.459 121.750 120.400 -0.181 0.000 2.137 438 D HA -0.242 4.398 4.640 0.000 0.000 0.189 438 D C 1.840 177.943 176.300 -0.330 0.000 0.998 438 D CA 2.156 55.995 54.000 -0.268 0.000 0.839 438 D CB -0.019 40.715 40.800 -0.110 0.000 0.962 438 D HN 0.540 nan 8.370 nan 0.000 0.446 439 L N -0.027 121.086 121.223 -0.183 0.000 1.963 439 L HA -0.209 4.131 4.340 0.000 0.000 0.220 439 L C 2.403 179.174 176.870 -0.166 0.000 1.076 439 L CA 2.062 56.817 54.840 -0.141 0.000 0.772 439 L CB -1.356 40.651 42.059 -0.086 0.000 0.892 439 L HN -0.179 nan 8.230 nan 0.000 0.435 440 S N -0.521 115.087 115.700 -0.153 0.000 2.461 440 S HA -0.152 4.318 4.470 0.000 0.000 0.249 440 S C 1.620 176.119 174.600 -0.169 0.000 1.012 440 S CA 1.325 59.446 58.200 -0.132 0.000 0.982 440 S CB -0.367 62.764 63.200 -0.115 0.000 0.764 440 S HN 0.386 nan 8.310 nan 0.000 0.506 441 R N 0.368 120.685 120.500 -0.305 0.000 2.051 441 R HA 0.329 4.669 4.340 0.000 0.000 0.121 441 R C 0.854 177.006 176.300 -0.247 0.000 1.832 441 R CA -0.293 55.584 56.100 -0.372 0.000 1.595 441 R CB -1.390 28.439 30.300 -0.785 0.000 1.315 441 R HN 0.362 nan 8.270 nan 0.000 0.472 442 F N 1.510 121.456 119.950 -0.007 0.000 2.653 442 F HA 0.157 4.684 4.527 0.000 0.000 0.299 442 F C 0.220 176.016 175.800 -0.007 0.000 1.362 442 F CA -0.232 57.764 58.000 -0.007 0.000 1.460 442 F CB -0.787 38.209 39.000 -0.007 0.000 1.108 442 F HN -0.112 nan 8.300 nan 0.000 0.545 443 I N 1.847 122.433 120.570 0.028 0.000 2.439 443 I HA 0.279 4.449 4.170 0.000 0.000 0.283 443 I C -0.302 175.820 176.117 0.007 0.000 1.023 443 I CA -1.286 60.025 61.300 0.018 0.000 1.100 443 I CB 1.311 39.297 38.000 -0.024 0.000 1.238 443 I HN 0.022 nan 8.210 nan 0.000 0.445 444 L N 0.000 121.235 121.223 0.021 0.000 2.949 444 L HA 0.000 4.340 4.340 0.000 0.000 0.249 444 L CA 0.000 54.847 54.840 0.012 0.000 0.813 444 L CB 0.000 42.070 42.059 0.018 0.000 0.961 444 L HN 0.000 nan 8.230 nan 0.000 0.502