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 1k0w_1_E DATA FIRST_RESID 1 DATA SEQUENCE MLEDLKRQVL EANLALPKHN LVTLTWGNVS AVDRERGVFV IKPSGVDYSI DATA SEQUENCE MTADDMVVVS IETGEVVEGA KKPSSDTPTH RLLYQAFPSI GGIVHTHSRH DATA SEQUENCE ATIWAQAGQS IPATGTTHAN YFYGTIPCTR KMTDAEINGE YEWETGNVIV DATA SEQUENCE ETFEKQGIDA AQMPGVLVHS HGPFAWGKNA EDAVHNAIVL EEVAYMGIFC DATA SEQUENCE RQLAPQLPDM QQTLLNKHYL RKH VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.296 176.300 -0.007 0.000 1.140 1 M CA 0.000 55.294 55.300 -0.010 0.000 0.988 1 M CB 0.000 32.592 32.600 -0.014 0.000 1.302 2 L N 2.640 123.858 121.223 -0.008 0.000 2.697 2 L HA 0.144 4.484 4.340 -0.000 0.000 0.239 2 L C 0.621 177.492 176.870 0.002 0.000 1.430 2 L CA -0.174 54.664 54.840 -0.003 0.000 1.193 2 L CB -0.930 41.126 42.059 -0.005 0.000 1.516 2 L HN 0.419 nan 8.230 nan 0.000 0.439 3 E N 0.717 120.919 120.200 0.003 0.000 2.070 3 E HA -0.276 4.074 4.350 -0.000 0.000 0.197 3 E C 1.693 178.299 176.600 0.011 0.000 1.004 3 E CA 1.802 58.206 56.400 0.006 0.000 0.805 3 E CB 0.016 29.719 29.700 0.005 0.000 0.744 3 E HN 0.582 nan 8.360 nan 0.000 0.451 4 D N -0.376 120.031 120.400 0.011 0.000 2.144 4 D HA -0.106 4.534 4.640 -0.000 0.000 0.200 4 D C 1.839 178.151 176.300 0.019 0.000 0.978 4 D CA 0.697 54.705 54.000 0.014 0.000 0.833 4 D CB -0.046 40.761 40.800 0.012 0.000 0.961 4 D HN 0.108 nan 8.370 nan 0.000 0.470 5 L N 0.114 121.349 121.223 0.019 0.000 2.027 5 L HA -0.138 4.202 4.340 -0.000 0.000 0.206 5 L C 2.275 179.167 176.870 0.035 0.000 1.074 5 L CA 1.216 56.073 54.840 0.028 0.000 0.745 5 L CB -0.209 41.865 42.059 0.024 0.000 0.898 5 L HN 0.060 nan 8.230 nan 0.000 0.433 6 K N -0.872 119.544 120.400 0.027 0.000 2.103 6 K HA -0.217 4.103 4.320 -0.000 0.000 0.207 6 K C 2.221 178.843 176.600 0.037 0.000 1.048 6 K CA 0.874 57.179 56.287 0.030 0.000 0.930 6 K CB -0.162 32.349 32.500 0.018 0.000 0.716 6 K HN 0.120 nan 8.250 nan 0.000 0.444 7 R N 1.701 122.219 120.500 0.031 0.000 2.081 7 R HA -0.120 4.220 4.340 -0.000 0.000 0.235 7 R C 2.020 178.344 176.300 0.039 0.000 1.131 7 R CA 1.623 57.742 56.100 0.032 0.000 0.960 7 R CB -0.295 30.020 30.300 0.025 0.000 0.856 7 R HN 0.387 nan 8.270 nan 0.000 0.436 8 Q N -0.505 119.318 119.800 0.039 0.000 2.079 8 Q HA -0.074 4.266 4.340 -0.000 0.000 0.200 8 Q C 2.106 178.141 176.000 0.058 0.000 0.974 8 Q CA 1.535 57.364 55.803 0.042 0.000 0.840 8 Q CB 0.045 28.806 28.738 0.039 0.000 0.898 8 Q HN 0.123 nan 8.270 nan 0.000 0.430 9 V N 1.568 121.525 119.914 0.071 0.000 2.427 9 V HA -0.221 3.899 4.120 -0.000 0.000 0.248 9 V C 2.178 178.329 176.094 0.096 0.000 1.051 9 V CA 1.119 63.476 62.300 0.096 0.000 1.048 9 V CB -0.634 31.253 31.823 0.106 0.000 0.666 9 V HN 0.428 nan 8.190 nan 0.000 0.456 10 L N 0.738 122.009 121.223 0.079 0.000 1.970 10 L HA -0.199 4.141 4.340 -0.000 0.000 0.212 10 L C 2.511 179.435 176.870 0.090 0.000 1.071 10 L CA 2.291 57.181 54.840 0.085 0.000 0.751 10 L CB -0.990 41.107 42.059 0.064 0.000 0.889 10 L HN 0.436 nan 8.230 nan 0.000 0.432 11 E N 0.138 120.379 120.200 0.069 0.000 2.070 11 E HA -0.240 4.110 4.350 -0.000 0.000 0.197 11 E C 2.180 178.818 176.600 0.064 0.000 1.004 11 E CA 1.438 57.875 56.400 0.062 0.000 0.805 11 E CB -0.206 29.521 29.700 0.047 0.000 0.744 11 E HN 0.681 nan 8.360 nan 0.000 0.451 12 A N 1.911 124.769 122.820 0.064 0.000 1.883 12 A HA -0.239 4.081 4.320 -0.000 0.000 0.217 12 A C 1.948 179.580 177.584 0.080 0.000 1.186 12 A CA 1.559 53.631 52.037 0.059 0.000 0.624 12 A CB -0.548 18.493 19.000 0.069 0.000 0.822 12 A HN 0.171 nan 8.150 nan 0.000 0.444 13 N N -0.346 118.429 118.700 0.125 0.000 2.120 13 N HA -0.125 4.615 4.740 -0.000 0.000 0.188 13 N C 1.497 177.078 175.510 0.118 0.000 1.024 13 N CA 1.385 54.551 53.050 0.194 0.000 0.852 13 N CB -0.349 38.304 38.487 0.277 0.000 1.003 13 N HN 0.295 nan 8.380 nan 0.000 0.424 14 L N 1.352 122.641 121.223 0.111 0.000 2.191 14 L HA -0.039 4.301 4.340 -0.000 0.000 0.212 14 L C 2.276 179.118 176.870 -0.047 0.000 1.103 14 L CA 0.887 55.749 54.840 0.037 0.000 0.769 14 L CB -0.915 41.190 42.059 0.076 0.000 0.908 14 L HN 0.089 nan 8.230 nan 0.000 0.438 15 A N -1.436 121.391 122.820 0.013 0.000 2.014 15 A HA -0.109 4.211 4.320 -0.000 0.000 0.218 15 A C 2.120 179.743 177.584 0.065 0.000 1.163 15 A CA 0.871 52.957 52.037 0.082 0.000 0.652 15 A CB -0.441 18.618 19.000 0.098 0.000 0.808 15 A HN 0.263 nan 8.150 nan 0.000 0.449 16 L N 0.429 121.608 121.223 -0.073 0.000 1.971 16 L HA -0.135 4.205 4.340 -0.000 0.000 0.215 16 L C -0.189 176.587 176.870 -0.156 0.000 1.072 16 L CA 2.706 57.477 54.840 -0.115 0.000 0.758 16 L CB -1.546 40.405 42.059 -0.180 0.000 0.889 16 L HN 0.279 nan 8.230 nan 0.000 0.433 17 P HA -0.171 nan 4.420 nan 0.000 0.221 17 P C 1.305 178.526 177.300 -0.132 0.000 1.150 17 P CA 1.388 64.332 63.100 -0.261 0.000 0.800 17 P CB 0.006 31.472 31.700 -0.389 0.000 0.787 18 K N -0.744 119.595 120.400 -0.102 0.000 2.147 18 K HA -0.126 4.194 4.320 -0.000 0.000 0.205 18 K C 1.278 177.759 176.600 -0.199 0.000 1.049 18 K CA 1.161 57.378 56.287 -0.118 0.000 0.936 18 K CB -0.501 31.946 32.500 -0.089 0.000 0.722 18 K HN 0.370 nan 8.250 nan 0.000 0.446 19 H N 0.504 119.540 119.070 -0.057 0.000 2.507 19 H HA 0.197 4.753 4.556 -0.000 0.000 0.294 19 H C -0.428 174.881 175.328 -0.032 0.000 1.064 19 H CA -0.281 55.745 56.048 -0.037 0.000 1.138 19 H CB -0.037 29.713 29.762 -0.020 0.000 1.515 19 H HN 0.156 nan 8.280 nan 0.000 0.547 20 N N 0.600 119.311 118.700 0.019 0.000 2.708 20 N HA -0.212 4.528 4.740 -0.000 0.000 0.249 20 N C 0.405 175.946 175.510 0.052 0.000 1.097 20 N CA 0.585 53.645 53.050 0.017 0.000 0.710 20 N CB -1.245 37.251 38.487 0.014 0.000 1.032 20 N HN 0.506 nan 8.380 nan 0.000 0.551 21 L N -1.010 120.244 121.223 0.052 0.000 2.558 21 L HA 0.149 4.489 4.340 -0.000 0.000 0.225 21 L C 0.677 177.590 176.870 0.072 0.000 1.128 21 L CA 0.472 55.349 54.840 0.062 0.000 0.868 21 L CB 0.376 42.461 42.059 0.042 0.000 1.006 21 L HN -0.034 nan 8.230 nan 0.000 0.454 22 V N -1.887 118.054 119.914 0.044 0.000 3.159 22 V HA 0.490 4.610 4.120 -0.000 0.000 0.308 22 V C -0.498 175.594 176.094 -0.005 0.000 1.190 22 V CA -0.645 61.706 62.300 0.085 0.000 1.037 22 V CB 2.395 34.263 31.823 0.074 0.000 1.060 22 V HN -0.062 nan 8.190 nan 0.000 0.437 23 T N 1.438 115.931 114.554 -0.101 0.000 2.906 23 T HA 0.753 5.103 4.350 -0.000 0.000 0.295 23 T C 0.198 174.517 174.700 -0.636 0.000 1.075 23 T CA -0.424 61.432 62.100 -0.407 0.000 1.005 23 T CB 1.686 70.159 68.868 -0.658 0.000 1.136 23 T HN 0.659 nan 8.240 nan 0.000 0.498 24 L N 0.136 121.067 121.223 -0.487 0.000 5.518 24 L HA -0.330 4.010 4.340 -0.000 0.000 0.053 24 L C 1.791 178.561 176.870 -0.167 0.000 2.611 24 L CA 1.978 56.588 54.840 -0.384 0.000 1.669 24 L CB -1.733 39.965 42.059 -0.602 0.000 2.768 24 L HN 0.934 nan 8.230 nan 0.000 0.930 25 T N -4.047 110.395 114.554 -0.186 0.000 3.174 25 T HA 0.221 4.571 4.350 -0.000 0.000 0.269 25 T C 0.003 174.792 174.700 0.149 0.000 1.017 25 T CA -0.597 61.473 62.100 -0.050 0.000 0.899 25 T CB -0.128 68.686 68.868 -0.091 0.000 1.077 25 T HN 0.287 nan 8.240 nan 0.000 0.552 26 W N 2.123 123.466 121.300 0.071 0.000 2.079 26 W HA 0.533 5.193 4.660 -0.000 0.000 0.354 26 W C 1.265 177.806 176.519 0.036 0.000 1.302 26 W CA 0.563 57.897 57.345 -0.020 0.000 1.281 26 W CB -0.786 28.614 29.460 -0.100 0.000 1.165 26 W HN 0.730 nan 8.180 nan 0.000 0.603 27 G N 1.775 110.659 108.800 0.140 0.000 2.758 27 G HA2 0.060 4.020 3.960 -0.000 0.000 0.686 27 G HA3 0.060 4.020 3.960 -0.000 0.000 0.686 27 G C -0.948 174.066 174.900 0.190 0.000 1.389 27 G CA -0.385 44.762 45.100 0.078 0.000 0.845 27 G HN 1.338 nan 8.290 nan 0.000 0.572 28 N N -2.624 116.191 118.700 0.191 0.000 3.171 28 N HA 0.606 5.346 4.740 -0.000 0.000 0.239 28 N C -1.188 174.487 175.510 0.275 0.000 1.275 28 N CA -0.413 52.777 53.050 0.235 0.000 0.920 28 N CB 1.613 40.223 38.487 0.206 0.000 1.554 28 N HN 1.135 nan 8.380 nan 0.000 0.504 29 V N -0.269 119.799 119.914 0.255 0.000 2.876 29 V HA 0.922 5.042 4.120 -0.000 0.000 0.312 29 V C -0.514 175.752 176.094 0.287 0.000 1.085 29 V CA -0.580 61.892 62.300 0.287 0.000 0.945 29 V CB 1.606 33.551 31.823 0.203 0.000 1.017 29 V HN 1.079 nan 8.190 nan 0.000 0.428 30 S N 1.833 117.765 115.700 0.386 0.000 2.588 30 S HA 0.980 5.450 4.470 -0.000 0.000 0.275 30 S C -0.787 174.070 174.600 0.429 0.000 1.130 30 S CA -0.288 58.165 58.200 0.422 0.000 0.855 30 S CB 2.307 65.862 63.200 0.593 0.000 1.116 30 S HN 1.762 nan 8.310 nan 0.000 0.472 31 A N 0.908 123.945 122.820 0.362 0.000 2.449 31 A HA 0.843 5.163 4.320 -0.000 0.000 0.302 31 A C -0.878 176.772 177.584 0.109 0.000 1.048 31 A CA -0.811 51.369 52.037 0.238 0.000 0.708 31 A CB 1.675 20.765 19.000 0.149 0.000 1.274 31 A HN 1.455 nan 8.150 nan 0.000 0.410 32 V N 0.928 120.768 119.914 -0.124 0.000 2.850 32 V HA 0.755 4.875 4.120 -0.000 0.000 0.315 32 V C -1.300 174.714 176.094 -0.133 0.000 1.064 32 V CA -0.390 61.722 62.300 -0.314 0.000 0.979 32 V CB 1.965 33.197 31.823 -0.985 0.000 1.039 32 V HN 0.953 nan 8.190 nan 0.000 0.452 33 D N 3.024 123.368 120.400 -0.093 0.000 2.346 33 D HA 0.388 5.028 4.640 -0.000 0.000 0.255 33 D C 0.772 177.047 176.300 -0.041 0.000 1.276 33 D CA -0.508 53.465 54.000 -0.046 0.000 0.941 33 D CB 1.347 42.136 40.800 -0.019 0.000 1.199 33 D HN 0.407 nan 8.370 nan 0.000 0.537 34 R N 1.044 121.515 120.500 -0.048 0.000 2.094 34 R HA -0.113 4.227 4.340 -0.000 0.000 0.239 34 R C 1.741 178.036 176.300 -0.009 0.000 1.137 34 R CA 1.222 57.305 56.100 -0.027 0.000 0.943 34 R CB -0.166 30.122 30.300 -0.019 0.000 0.850 34 R HN 0.427 nan 8.270 nan 0.000 0.433 35 E N 0.049 120.244 120.200 -0.007 0.000 2.114 35 E HA -0.226 4.124 4.350 -0.000 0.000 0.199 35 E C 1.930 178.529 176.600 -0.002 0.000 1.008 35 E CA 1.092 57.491 56.400 -0.002 0.000 0.810 35 E CB -0.087 29.612 29.700 -0.002 0.000 0.739 35 E HN 0.143 nan 8.360 nan 0.000 0.456 36 R N -0.448 120.049 120.500 -0.004 0.000 2.236 36 R HA -0.049 4.291 4.340 -0.000 0.000 0.208 36 R C 0.891 177.192 176.300 0.001 0.000 1.036 36 R CA 0.850 56.947 56.100 -0.004 0.000 1.001 36 R CB -0.169 30.126 30.300 -0.009 0.000 0.896 36 R HN 0.307 nan 8.270 nan 0.000 0.464 37 G N 0.757 109.561 108.800 0.007 0.000 2.246 37 G HA2 -0.231 3.729 3.960 -0.000 0.000 0.273 37 G HA3 -0.231 3.729 3.960 -0.000 0.000 0.273 37 G C -0.320 174.603 174.900 0.039 0.000 1.055 37 G CA 0.477 45.591 45.100 0.024 0.000 0.851 37 G HN 0.221 nan 8.290 nan 0.000 0.500 38 V N -0.505 119.429 119.914 0.034 0.000 3.178 38 V HA 0.834 4.954 4.120 -0.000 0.000 0.302 38 V C -0.467 175.671 176.094 0.074 0.000 1.262 38 V CA -0.596 61.722 62.300 0.029 0.000 1.030 38 V CB 2.248 34.046 31.823 -0.042 0.000 1.074 38 V HN 1.012 nan 8.190 nan 0.000 0.438 39 F N 1.160 121.074 119.950 -0.061 0.000 2.576 39 F HA 0.941 5.468 4.527 -0.000 0.000 0.313 39 F C -0.967 174.837 175.800 0.007 0.000 1.078 39 F CA -1.250 56.703 58.000 -0.079 0.000 0.921 39 F CB 1.589 40.513 39.000 -0.126 0.000 1.232 39 F HN 0.167 nan 8.300 nan 0.000 0.459 40 V N 4.436 124.428 119.914 0.130 0.000 2.427 40 V HA 0.539 4.659 4.120 -0.000 0.000 0.286 40 V C -0.217 175.981 176.094 0.174 0.000 1.034 40 V CA -0.620 61.709 62.300 0.049 0.000 0.893 40 V CB 1.341 33.193 31.823 0.049 0.000 0.982 40 V HN 0.900 nan 8.190 nan 0.000 0.452 41 I N 2.988 123.610 120.570 0.086 0.000 3.074 41 I HA 0.492 4.662 4.170 -0.000 0.000 0.310 41 I C -0.053 176.099 176.117 0.058 0.000 1.153 41 I CA -1.021 60.351 61.300 0.121 0.000 0.993 41 I CB 2.126 40.209 38.000 0.139 0.000 1.237 41 I HN 0.620 nan 8.210 nan 0.000 0.443 42 K N 5.916 126.355 120.400 0.065 0.000 2.382 42 K HA 0.307 4.627 4.320 -0.000 0.000 0.275 42 K C -2.457 174.155 176.600 0.020 0.000 1.009 42 K CA -1.061 55.257 56.287 0.051 0.000 0.970 42 K CB 0.689 33.237 32.500 0.079 0.000 0.934 42 K HN 0.264 nan 8.250 nan 0.000 0.479 43 P HA 0.050 nan 4.420 nan 0.000 0.278 43 P C -0.984 176.308 177.300 -0.013 0.000 1.258 43 P CA -0.546 62.550 63.100 -0.007 0.000 0.811 43 P CB 1.394 33.084 31.700 -0.015 0.000 1.063 44 S N -0.721 114.978 115.700 -0.000 0.000 2.541 44 S HA 0.551 5.021 4.470 -0.000 0.000 0.283 44 S C 0.809 175.404 174.600 -0.010 0.000 1.196 44 S CA 0.458 58.662 58.200 0.006 0.000 1.062 44 S CB -0.575 62.646 63.200 0.035 0.000 1.009 44 S HN 0.876 nan 8.310 nan 0.000 0.502 45 G N 2.017 110.806 108.800 -0.019 0.000 2.182 45 G HA2 -0.160 3.800 3.960 -0.000 0.000 0.248 45 G HA3 -0.160 3.800 3.960 -0.000 0.000 0.248 45 G C -0.364 174.507 174.900 -0.047 0.000 1.042 45 G CA 0.128 45.214 45.100 -0.023 0.000 0.775 45 G HN 1.054 nan 8.290 nan 0.000 0.501 46 V N 0.642 120.501 119.914 -0.090 0.000 2.569 46 V HA 0.380 4.500 4.120 -0.000 0.000 0.301 46 V C -0.353 175.632 176.094 -0.181 0.000 1.044 46 V CA -1.404 60.834 62.300 -0.103 0.000 0.874 46 V CB 1.843 33.615 31.823 -0.086 0.000 1.002 46 V HN 0.263 nan 8.190 nan 0.000 0.424 47 D N 2.684 123.007 120.400 -0.128 0.000 2.414 47 D HA 0.095 4.735 4.640 -0.000 0.000 0.242 47 D C 0.687 176.918 176.300 -0.116 0.000 1.129 47 D CA 0.140 54.060 54.000 -0.133 0.000 0.885 47 D CB 1.003 41.778 40.800 -0.043 0.000 1.198 47 D HN 0.522 nan 8.370 nan 0.000 0.437 48 Y N 0.831 121.128 120.300 -0.005 0.000 2.256 48 Y HA -0.228 4.322 4.550 -0.000 0.000 0.288 48 Y C 2.602 178.504 175.900 0.002 0.000 1.155 48 Y CA 1.438 59.540 58.100 0.003 0.000 1.203 48 Y CB -0.433 38.026 38.460 -0.000 0.000 0.980 48 Y HN 0.368 nan 8.280 nan 0.000 0.530 49 S N -1.185 114.599 115.700 0.140 0.000 2.515 49 S HA -0.049 4.421 4.470 -0.000 0.000 0.231 49 S C 1.536 176.165 174.600 0.048 0.000 0.987 49 S CA 0.892 59.139 58.200 0.079 0.000 0.936 49 S CB -0.258 62.973 63.200 0.052 0.000 0.766 49 S HN 0.297 nan 8.310 nan 0.000 0.528 50 I N 0.373 120.963 120.570 0.034 0.000 4.187 50 I HA 0.360 4.530 4.170 -0.000 0.000 0.326 50 I C 0.959 177.085 176.117 0.016 0.000 1.302 50 I CA -0.080 61.229 61.300 0.016 0.000 1.196 50 I CB -0.786 37.214 38.000 0.000 0.000 1.095 50 I HN 0.395 nan 8.210 nan 0.000 0.411 51 M N 2.376 121.989 119.600 0.021 0.000 2.251 51 M HA 0.008 4.488 4.480 -0.000 0.000 0.343 51 M C 0.314 176.635 176.300 0.035 0.000 1.245 51 M CA 0.871 56.184 55.300 0.021 0.000 1.061 51 M CB 0.275 32.896 32.600 0.034 0.000 1.723 51 M HN 0.329 nan 8.290 nan 0.000 0.449 52 T N 1.530 116.099 114.554 0.025 0.000 2.901 52 T HA 0.682 5.032 4.350 -0.000 0.000 0.293 52 T C 0.742 175.457 174.700 0.025 0.000 1.084 52 T CA -0.482 61.633 62.100 0.026 0.000 1.008 52 T CB 1.498 70.376 68.868 0.018 0.000 1.170 52 T HN 0.699 nan 8.240 nan 0.000 0.509 53 A N 0.892 123.727 122.820 0.026 0.000 1.927 53 A HA -0.154 4.165 4.320 -0.000 0.000 0.220 53 A C 1.682 179.276 177.584 0.016 0.000 1.185 53 A CA 2.447 54.498 52.037 0.024 0.000 0.639 53 A CB -1.464 17.549 19.000 0.021 0.000 0.820 53 A HN 0.949 nan 8.150 nan 0.000 0.451 54 D N -0.378 120.028 120.400 0.011 0.000 2.378 54 D HA -0.034 4.606 4.640 -0.000 0.000 0.222 54 D C 0.834 177.134 176.300 0.001 0.000 0.980 54 D CA 0.869 54.871 54.000 0.004 0.000 0.907 54 D CB -0.032 40.770 40.800 0.002 0.000 0.899 54 D HN 0.420 nan 8.370 nan 0.000 0.527 55 D N -0.408 119.995 120.400 0.004 0.000 2.289 55 D HA -0.017 4.623 4.640 -0.000 0.000 0.207 55 D C 0.594 176.894 176.300 -0.001 0.000 0.966 55 D CA 0.273 54.273 54.000 -0.001 0.000 0.868 55 D CB 0.084 40.883 40.800 -0.001 0.000 0.943 55 D HN 0.153 nan 8.370 nan 0.000 0.514 56 M N 1.100 120.704 119.600 0.007 0.000 2.248 56 M HA 0.053 4.533 4.480 -0.000 0.000 0.345 56 M C 0.149 176.442 176.300 -0.012 0.000 1.243 56 M CA -0.131 55.174 55.300 0.009 0.000 1.090 56 M CB 0.519 33.131 32.600 0.021 0.000 1.683 56 M HN -0.326 nan 8.290 nan 0.000 0.450 57 V N 4.059 123.959 119.914 -0.025 0.000 2.472 57 V HA 0.415 4.535 4.120 -0.000 0.000 0.290 57 V C 0.004 176.033 176.094 -0.108 0.000 1.037 57 V CA -0.883 61.383 62.300 -0.058 0.000 0.908 57 V CB 1.925 33.713 31.823 -0.058 0.000 0.985 57 V HN 0.615 nan 8.190 nan 0.000 0.454 58 V N 5.604 125.443 119.914 -0.124 0.000 2.383 58 V HA 0.470 4.590 4.120 -0.000 0.000 0.275 58 V C -0.113 175.827 176.094 -0.256 0.000 1.036 58 V CA -0.311 61.884 62.300 -0.175 0.000 0.889 58 V CB 1.525 33.284 31.823 -0.107 0.000 0.985 58 V HN 0.627 nan 8.190 nan 0.000 0.459 59 V N 3.779 123.407 119.914 -0.477 0.000 2.680 59 V HA 0.531 4.651 4.120 -0.000 0.000 0.309 59 V C 0.201 176.051 176.094 -0.407 0.000 1.052 59 V CA -0.695 61.294 62.300 -0.519 0.000 0.908 59 V CB 2.414 33.729 31.823 -0.848 0.000 1.001 59 V HN 0.935 nan 8.190 nan 0.000 0.431 60 S N 3.503 119.111 115.700 -0.155 0.000 2.523 60 S HA 0.449 4.919 4.470 -0.000 0.000 0.275 60 S C 0.962 175.641 174.600 0.131 0.000 1.281 60 S CA -0.534 57.656 58.200 -0.017 0.000 1.050 60 S CB 0.604 63.803 63.200 -0.003 0.000 0.937 60 S HN 0.541 nan 8.310 nan 0.000 0.492 61 I N 1.786 122.485 120.570 0.216 0.000 2.208 61 I HA -0.192 3.978 4.170 -0.000 0.000 0.245 61 I C 2.722 178.973 176.117 0.224 0.000 1.097 61 I CA 1.768 63.258 61.300 0.317 0.000 1.363 61 I CB -0.303 37.828 38.000 0.220 0.000 1.051 61 I HN 0.865 nan 8.210 nan 0.000 0.413 62 E N 0.794 121.074 120.200 0.133 0.000 2.016 62 E HA -0.222 4.128 4.350 -0.000 0.000 0.190 62 E C 2.168 178.806 176.600 0.062 0.000 0.985 62 E CA 2.110 58.564 56.400 0.090 0.000 0.802 62 E CB 0.035 29.766 29.700 0.052 0.000 0.762 62 E HN 0.506 nan 8.360 nan 0.000 0.448 63 T N -3.233 111.346 114.554 0.043 0.000 3.054 63 T HA 0.176 4.526 4.350 -0.000 0.000 0.259 63 T C 1.455 176.166 174.700 0.017 0.000 1.092 63 T CA 0.746 62.851 62.100 0.008 0.000 1.121 63 T CB 0.210 69.076 68.868 -0.004 0.000 0.912 63 T HN 0.409 nan 8.240 nan 0.000 0.489 64 G N 0.920 109.767 108.800 0.077 0.000 2.176 64 G HA2 -0.212 3.748 3.960 -0.000 0.000 0.252 64 G HA3 -0.212 3.748 3.960 -0.000 0.000 0.252 64 G C -0.244 174.682 174.900 0.045 0.000 1.024 64 G CA 0.296 45.466 45.100 0.117 0.000 0.755 64 G HN 0.848 nan 8.290 nan 0.000 0.507 65 E N -0.494 119.708 120.200 0.004 0.000 2.202 65 E HA 0.615 4.965 4.350 -0.000 0.000 0.272 65 E C 0.415 176.984 176.600 -0.051 0.000 0.951 65 E CA -0.691 55.698 56.400 -0.019 0.000 0.813 65 E CB 1.758 31.447 29.700 -0.018 0.000 1.151 65 E HN 0.673 nan 8.360 nan 0.000 0.398 66 V N 5.507 125.390 119.914 -0.052 0.000 2.485 66 V HA 0.029 4.149 4.120 -0.000 0.000 0.287 66 V C 0.499 176.555 176.094 -0.063 0.000 1.022 66 V CA 0.425 62.682 62.300 -0.073 0.000 1.067 66 V CB 0.779 32.569 31.823 -0.054 0.000 0.967 66 V HN 0.717 nan 8.190 nan 0.000 0.479 67 V N 5.672 125.539 119.914 -0.079 0.000 2.992 67 V HA 0.271 4.391 4.120 -0.000 0.000 0.250 67 V C 0.739 176.803 176.094 -0.050 0.000 1.090 67 V CA 1.208 63.473 62.300 -0.059 0.000 1.101 67 V CB -0.239 31.545 31.823 -0.065 0.000 0.743 67 V HN 0.981 nan 8.190 nan 0.000 0.468 68 E N -1.075 119.091 120.200 -0.057 0.000 2.400 68 E HA 0.503 4.853 4.350 -0.000 0.000 0.285 68 E C -0.747 175.826 176.600 -0.045 0.000 1.005 68 E CA 0.169 56.543 56.400 -0.043 0.000 0.816 68 E CB 1.887 31.564 29.700 -0.038 0.000 1.220 68 E HN 0.269 nan 8.360 nan 0.000 0.426 69 G N 1.243 110.024 108.800 -0.032 0.000 2.397 69 G HA2 0.352 4.312 3.960 -0.000 0.000 0.453 69 G HA3 0.352 4.312 3.960 -0.000 0.000 0.453 69 G C -0.108 174.779 174.900 -0.021 0.000 1.579 69 G CA -0.095 44.989 45.100 -0.028 0.000 0.906 69 G HN 0.675 nan 8.290 nan 0.000 0.675 70 A N 1.160 123.971 122.820 -0.015 0.000 2.132 70 A HA 0.463 4.783 4.320 -0.000 0.000 0.213 70 A C 1.223 178.801 177.584 -0.011 0.000 1.154 70 A CA 1.245 53.275 52.037 -0.012 0.000 0.753 70 A CB 0.068 19.063 19.000 -0.009 0.000 0.826 70 A HN 0.557 nan 8.150 nan 0.000 0.469 71 K N 0.110 120.503 120.400 -0.012 0.000 2.123 71 K HA 0.369 4.689 4.320 -0.000 0.000 0.248 71 K C -0.187 176.407 176.600 -0.009 0.000 0.969 71 K CA -0.621 55.661 56.287 -0.010 0.000 0.882 71 K CB 1.376 33.869 32.500 -0.011 0.000 1.080 71 K HN 0.185 nan 8.250 nan 0.000 0.441 72 K N 3.185 123.583 120.400 -0.002 0.000 2.322 72 K HA 0.174 4.494 4.320 -0.000 0.000 0.283 72 K C -2.220 174.384 176.600 0.007 0.000 1.042 72 K CA -1.655 54.635 56.287 0.004 0.000 0.958 72 K CB 0.643 33.152 32.500 0.014 0.000 0.984 72 K HN 0.264 nan 8.250 nan 0.000 0.473 73 P HA -0.062 nan 4.420 nan 0.000 0.272 73 P C -0.513 176.812 177.300 0.043 0.000 1.230 73 P CA -0.274 62.835 63.100 0.016 0.000 0.788 73 P CB 1.050 32.755 31.700 0.008 0.000 0.949 74 S N 1.079 116.806 115.700 0.046 0.000 2.554 74 S HA -0.048 4.422 4.470 -0.000 0.000 0.290 74 S C 1.600 176.265 174.600 0.108 0.000 1.309 74 S CA 0.317 58.560 58.200 0.073 0.000 1.047 74 S CB -0.343 62.898 63.200 0.069 0.000 0.828 74 S HN 0.525 nan 8.310 nan 0.000 0.509 75 S N 2.055 117.832 115.700 0.130 0.000 2.547 75 S HA -0.021 4.449 4.470 -0.000 0.000 0.235 75 S C 0.571 175.289 174.600 0.197 0.000 0.980 75 S CA 0.699 58.991 58.200 0.153 0.000 0.941 75 S CB -0.164 63.129 63.200 0.154 0.000 0.763 75 S HN 0.765 nan 8.310 nan 0.000 0.532 76 D N 1.158 121.690 120.400 0.221 0.000 2.349 76 D HA 0.144 4.784 4.640 -0.000 0.000 0.214 76 D C 1.307 177.800 176.300 0.321 0.000 1.063 76 D CA 0.291 54.465 54.000 0.291 0.000 0.847 76 D CB -0.100 40.937 40.800 0.395 0.000 0.933 76 D HN 0.339 nan 8.370 nan 0.000 0.513 77 T N 1.532 116.225 114.554 0.231 0.000 2.653 77 T HA -0.151 4.199 4.350 -0.000 0.000 0.268 77 T C -0.763 174.152 174.700 0.358 0.000 1.035 77 T CA 1.253 63.525 62.100 0.286 0.000 1.154 77 T CB -1.023 68.002 68.868 0.261 0.000 0.862 77 T HN 0.215 nan 8.240 nan 0.000 0.441 78 P HA -0.069 nan 4.420 nan 0.000 0.216 78 P C 1.611 179.022 177.300 0.184 0.000 1.150 78 P CA 1.259 64.587 63.100 0.380 0.000 0.843 78 P CB -0.259 31.666 31.700 0.375 0.000 0.787 79 T N -1.980 112.607 114.554 0.056 0.000 2.777 79 T HA -0.171 4.179 4.350 -0.000 0.000 0.266 79 T C 1.608 176.114 174.700 -0.322 0.000 1.040 79 T CA 1.176 63.137 62.100 -0.231 0.000 1.141 79 T CB -1.004 67.718 68.868 -0.243 0.000 0.868 79 T HN 0.319 nan 8.240 nan 0.000 0.444 80 H N 0.663 119.592 119.070 -0.234 0.000 2.353 80 H HA 0.017 4.573 4.556 -0.000 0.000 0.300 80 H C 2.746 177.690 175.328 -0.640 0.000 1.090 80 H CA 1.247 57.032 56.048 -0.438 0.000 1.327 80 H CB 0.029 29.642 29.762 -0.248 0.000 1.383 80 H HN 0.214 nan 8.280 nan 0.000 0.508 81 R N 0.538 120.902 120.500 -0.226 0.000 2.070 81 R HA -0.119 4.221 4.340 -0.000 0.000 0.233 81 R C 2.470 178.634 176.300 -0.226 0.000 1.137 81 R CA 0.771 56.815 56.100 -0.094 0.000 0.945 81 R CB -0.267 30.267 30.300 0.390 0.000 0.845 81 R HN 0.191 nan 8.270 nan 0.000 0.430 82 L N 1.452 122.336 121.223 -0.566 0.000 1.990 82 L HA -0.220 4.120 4.340 -0.000 0.000 0.213 82 L C 2.077 178.506 176.870 -0.735 0.000 1.072 82 L CA 1.814 56.076 54.840 -0.964 0.000 0.755 82 L CB -0.911 40.264 42.059 -1.472 0.000 0.889 82 L HN 0.332 nan 8.230 nan 0.000 0.432 83 L N -1.388 119.367 121.223 -0.779 0.000 2.042 83 L HA -0.306 4.034 4.340 -0.000 0.000 0.210 83 L C 2.650 179.115 176.870 -0.675 0.000 1.076 83 L CA 1.433 55.747 54.840 -0.878 0.000 0.749 83 L CB -0.908 40.619 42.059 -0.885 0.000 0.893 83 L HN 0.223 nan 8.230 nan 0.000 0.432 84 Y N 0.432 120.470 120.300 -0.436 0.000 2.224 84 Y HA -0.245 4.305 4.550 -0.000 0.000 0.289 84 Y C 2.795 178.548 175.900 -0.245 0.000 1.146 84 Y CA 1.047 58.968 58.100 -0.299 0.000 1.182 84 Y CB -0.618 37.681 38.460 -0.268 0.000 0.983 84 Y HN 0.271 nan 8.280 nan 0.000 0.524 85 Q N -0.796 118.935 119.800 -0.115 0.000 2.046 85 Q HA -0.116 4.224 4.340 -0.000 0.000 0.200 85 Q C 2.598 178.477 176.000 -0.202 0.000 0.975 85 Q CA 1.305 57.046 55.803 -0.104 0.000 0.836 85 Q CB -0.392 28.306 28.738 -0.067 0.000 0.896 85 Q HN 0.469 nan 8.270 nan 0.000 0.428 86 A N 0.683 123.250 122.820 -0.422 0.000 1.898 86 A HA -0.076 4.244 4.320 -0.000 0.000 0.216 86 A C 0.388 177.692 177.584 -0.467 0.000 1.181 86 A CA 0.903 52.596 52.037 -0.575 0.000 0.620 86 A CB -0.041 18.356 19.000 -1.004 0.000 0.819 86 A HN 0.235 nan 8.150 nan 0.000 0.442 87 F N -0.873 118.895 119.950 -0.304 0.000 2.307 87 F HA 0.410 4.937 4.527 -0.000 0.000 0.369 87 F C -2.067 173.627 175.800 -0.176 0.000 1.076 87 F CA -2.979 54.846 58.000 -0.292 0.000 1.149 87 F CB 1.010 39.695 39.000 -0.525 0.000 1.410 87 F HN 0.009 nan 8.300 nan 0.000 0.481 88 P HA -0.165 nan 4.420 nan 0.000 0.219 88 P C 1.574 178.907 177.300 0.056 0.000 1.146 88 P CA 1.475 64.605 63.100 0.049 0.000 0.808 88 P CB 0.196 31.919 31.700 0.039 0.000 0.779 89 S N -0.821 114.912 115.700 0.055 0.000 2.561 89 S HA -0.025 4.445 4.470 -0.000 0.000 0.225 89 S C 0.942 175.583 174.600 0.068 0.000 0.977 89 S CA -0.249 57.983 58.200 0.053 0.000 0.926 89 S CB -1.298 61.930 63.200 0.047 0.000 0.769 89 S HN 0.248 nan 8.310 nan 0.000 0.533 90 I N -1.705 118.902 120.570 0.061 0.000 2.440 90 I HA 0.783 4.953 4.170 -0.000 0.000 0.294 90 I C 0.936 177.177 176.117 0.207 0.000 0.995 90 I CA -0.647 60.719 61.300 0.110 0.000 1.306 90 I CB 1.390 39.366 38.000 -0.040 0.000 1.407 90 I HN 0.035 nan 8.210 nan 0.000 0.501 91 G N 3.760 112.695 108.800 0.224 0.000 2.833 91 G HA2 0.532 4.492 3.960 -0.000 0.000 0.214 91 G HA3 0.532 4.492 3.960 -0.000 0.000 0.214 91 G C 0.345 175.413 174.900 0.280 0.000 1.075 91 G CA 0.209 45.422 45.100 0.189 0.000 0.799 91 G HN 0.982 nan 8.290 nan 0.000 0.541 92 G N -0.211 108.799 108.800 0.350 0.000 2.706 92 G HA2 0.585 4.545 3.960 -0.000 0.000 0.297 92 G HA3 0.585 4.545 3.960 -0.000 0.000 0.297 92 G C -1.692 173.412 174.900 0.339 0.000 1.403 92 G CA -0.606 44.710 45.100 0.359 0.000 0.954 92 G HN 0.106 nan 8.290 nan 0.000 0.500 93 I N 0.898 121.657 120.570 0.315 0.000 2.533 93 I HA 0.483 4.653 4.170 -0.000 0.000 0.290 93 I C -0.717 175.557 176.117 0.262 0.000 1.056 93 I CA -1.118 60.303 61.300 0.202 0.000 1.057 93 I CB 2.554 40.455 38.000 -0.166 0.000 1.240 93 I HN 0.155 nan 8.210 nan 0.000 0.423 94 V N 4.590 124.635 119.914 0.220 0.000 2.588 94 V HA 0.421 4.541 4.120 -0.000 0.000 0.304 94 V C -1.131 175.028 176.094 0.108 0.000 1.042 94 V CA -0.646 61.764 62.300 0.185 0.000 0.877 94 V CB 1.921 33.813 31.823 0.115 0.000 0.996 94 V HN 0.691 nan 8.190 nan 0.000 0.425 95 H N 2.794 121.823 119.070 -0.068 0.000 2.689 95 H HA 0.797 5.353 4.556 -0.000 0.000 0.346 95 H C -0.350 174.856 175.328 -0.202 0.000 1.037 95 H CA 0.193 55.994 56.048 -0.412 0.000 1.234 95 H CB 1.903 31.236 29.762 -0.714 0.000 1.572 95 H HN 0.862 nan 8.280 nan 0.000 0.524 96 T N 0.739 114.877 114.554 -0.693 0.000 2.754 96 T HA 0.321 4.671 4.350 -0.000 0.000 0.296 96 T C -0.446 174.089 174.700 -0.274 0.000 1.205 96 T CA -0.870 60.967 62.100 -0.438 0.000 1.009 96 T CB 1.299 70.096 68.868 -0.119 0.000 1.368 96 T HN 0.804 nan 8.240 nan 0.000 0.509 97 H N 0.805 119.770 119.070 -0.175 0.000 2.528 97 H HA 0.382 4.938 4.556 -0.000 0.000 0.256 97 H C 0.437 175.776 175.328 0.018 0.000 1.204 97 H CA -0.719 55.272 56.048 -0.094 0.000 0.955 97 H CB 0.276 29.962 29.762 -0.126 0.000 1.817 97 H HN 0.765 nan 8.280 nan 0.000 0.579 98 S N 0.303 116.070 115.700 0.112 0.000 2.575 98 S HA -0.057 4.413 4.470 -0.000 0.000 0.295 98 S C 1.384 176.030 174.600 0.077 0.000 1.267 98 S CA -0.411 57.853 58.200 0.105 0.000 1.074 98 S CB 1.296 64.546 63.200 0.082 0.000 0.829 98 S HN 0.522 nan 8.310 nan 0.000 0.497 99 R N 2.218 122.740 120.500 0.038 0.000 2.159 99 R HA -0.235 4.105 4.340 -0.000 0.000 0.249 99 R C 1.850 178.014 176.300 -0.227 0.000 1.136 99 R CA 2.746 58.768 56.100 -0.130 0.000 0.951 99 R CB -0.664 29.476 30.300 -0.267 0.000 0.876 99 R HN 0.880 nan 8.270 nan 0.000 0.440 100 H N -1.272 117.900 119.070 0.170 0.000 2.436 100 H HA 0.149 4.705 4.556 -0.000 0.000 0.294 100 H C 1.865 177.343 175.328 0.251 0.000 1.048 100 H CA 1.004 57.181 56.048 0.214 0.000 1.353 100 H CB -0.045 29.902 29.762 0.308 0.000 1.414 100 H HN 0.324 nan 8.280 nan 0.000 0.536 101 A N 0.192 123.150 122.820 0.231 0.000 1.930 101 A HA -0.141 4.179 4.320 -0.000 0.000 0.217 101 A C 2.208 179.873 177.584 0.135 0.000 1.175 101 A CA 1.850 53.974 52.037 0.144 0.000 0.627 101 A CB -0.766 18.251 19.000 0.029 0.000 0.815 101 A HN 0.384 nan 8.150 nan 0.000 0.443 102 T N 0.140 114.737 114.554 0.071 0.000 2.904 102 T HA 0.002 4.352 4.350 -0.000 0.000 0.267 102 T C 1.730 176.431 174.700 0.001 0.000 1.059 102 T CA 1.154 63.256 62.100 0.004 0.000 1.137 102 T CB -0.329 68.502 68.868 -0.063 0.000 0.879 102 T HN 0.415 nan 8.240 nan 0.000 0.467 103 I N -0.554 120.022 120.570 0.010 0.000 2.226 103 I HA -0.179 3.991 4.170 -0.000 0.000 0.245 103 I C 2.124 178.188 176.117 -0.090 0.000 1.100 103 I CA 1.395 62.651 61.300 -0.073 0.000 1.374 103 I CB -0.207 37.722 38.000 -0.118 0.000 1.057 103 I HN 0.336 nan 8.210 nan 0.000 0.413 104 W N 0.541 121.790 121.300 -0.086 0.000 2.381 104 W HA -0.130 4.530 4.660 -0.000 0.000 0.301 104 W C 2.754 179.201 176.519 -0.120 0.000 1.205 104 W CA 1.416 58.701 57.345 -0.100 0.000 1.285 104 W CB -0.582 28.824 29.460 -0.090 0.000 1.133 104 W HN 0.061 nan 8.180 nan 0.000 0.521 105 A N -0.038 122.858 122.820 0.126 0.000 1.883 105 A HA -0.283 4.037 4.320 -0.000 0.000 0.217 105 A C 1.871 179.399 177.584 -0.093 0.000 1.186 105 A CA 1.917 53.965 52.037 0.019 0.000 0.624 105 A CB -0.878 18.145 19.000 0.038 0.000 0.822 105 A HN 0.428 nan 8.150 nan 0.000 0.444 106 Q N -0.947 118.806 119.800 -0.080 0.000 2.119 106 Q HA -0.053 4.287 4.340 -0.000 0.000 0.201 106 Q C 2.230 178.136 176.000 -0.156 0.000 0.972 106 Q CA 1.185 56.925 55.803 -0.106 0.000 0.847 106 Q CB -0.323 28.363 28.738 -0.086 0.000 0.903 106 Q HN 0.685 nan 8.270 nan 0.000 0.433 107 A N 0.252 122.974 122.820 -0.163 0.000 2.168 107 A HA 0.148 4.468 4.320 -0.000 0.000 0.215 107 A C 1.496 178.964 177.584 -0.193 0.000 1.152 107 A CA 0.842 52.774 52.037 -0.175 0.000 0.716 107 A CB -0.570 18.289 19.000 -0.235 0.000 0.794 107 A HN 0.470 nan 8.150 nan 0.000 0.465 108 G N -1.013 107.594 108.800 -0.322 0.000 2.249 108 G HA2 -0.252 3.708 3.960 -0.000 0.000 0.273 108 G HA3 -0.252 3.708 3.960 -0.000 0.000 0.273 108 G C -0.109 174.724 174.900 -0.111 0.000 1.036 108 G CA 0.570 45.368 45.100 -0.503 0.000 0.824 108 G HN 0.673 nan 8.290 nan 0.000 0.504 109 Q N -0.408 119.403 119.800 0.019 0.000 2.377 109 Q HA 0.623 4.963 4.340 -0.000 0.000 0.271 109 Q C -0.177 175.975 176.000 0.254 0.000 1.077 109 Q CA -0.628 55.273 55.803 0.163 0.000 0.820 109 Q CB 1.866 30.727 28.738 0.205 0.000 1.347 109 Q HN 0.219 nan 8.270 nan 0.000 0.444 110 S N 1.407 117.192 115.700 0.142 0.000 2.584 110 S HA 0.386 4.856 4.470 -0.000 0.000 0.273 110 S C 0.006 174.516 174.600 -0.149 0.000 1.311 110 S CA -0.513 57.683 58.200 -0.007 0.000 1.034 110 S CB 0.386 63.562 63.200 -0.040 0.000 0.939 110 S HN 0.377 nan 8.310 nan 0.000 0.513 111 I N 5.284 125.582 120.570 -0.453 0.000 2.291 111 I HA 0.229 4.399 4.170 -0.000 0.000 0.292 111 I C -1.922 173.990 176.117 -0.341 0.000 1.064 111 I CA -2.072 58.745 61.300 -0.805 0.000 1.269 111 I CB 0.616 38.012 38.000 -1.007 0.000 1.418 111 I HN 0.320 nan 8.210 nan 0.000 0.485 112 P HA 0.100 nan 4.420 nan 0.000 0.272 112 P C -0.613 176.543 177.300 -0.240 0.000 1.223 112 P CA -0.431 62.569 63.100 -0.166 0.000 0.784 112 P CB 1.080 32.725 31.700 -0.092 0.000 0.923 113 A N 2.204 124.777 122.820 -0.411 0.000 2.376 113 A HA 0.392 4.712 4.320 -0.000 0.000 0.298 113 A C 1.141 178.533 177.584 -0.321 0.000 1.271 113 A CA -0.001 51.594 52.037 -0.737 0.000 0.926 113 A CB -0.713 17.834 19.000 -0.755 0.000 1.141 113 A HN 0.613 nan 8.150 nan 0.000 0.539 114 T N -0.404 114.031 114.554 -0.199 0.000 3.040 114 T HA 0.513 4.863 4.350 -0.000 0.000 0.266 114 T C 0.606 175.277 174.700 -0.048 0.000 1.005 114 T CA 0.366 62.415 62.100 -0.085 0.000 0.906 114 T CB 0.257 69.107 68.868 -0.030 0.000 1.082 114 T HN 1.194 nan 8.240 nan 0.000 0.531 115 G N 0.558 109.331 108.800 -0.045 0.000 2.690 115 G HA2 0.451 4.411 3.960 -0.000 0.000 0.291 115 G HA3 0.451 4.411 3.960 -0.000 0.000 0.291 115 G C 0.614 175.492 174.900 -0.037 0.000 1.403 115 G CA -0.027 45.061 45.100 -0.020 0.000 0.864 115 G HN 0.076 nan 8.290 nan 0.000 0.480 116 T N -2.425 112.049 114.554 -0.133 0.000 2.915 116 T HA -0.100 4.250 4.350 -0.000 0.000 0.269 116 T C 2.147 176.807 174.700 -0.066 0.000 1.071 116 T CA 2.335 64.237 62.100 -0.331 0.000 1.132 116 T CB -0.442 67.945 68.868 -0.802 0.000 0.878 116 T HN 0.351 nan 8.240 nan 0.000 0.479 117 T N 1.045 115.632 114.554 0.054 0.000 2.652 117 T HA -0.140 4.210 4.350 -0.000 0.000 0.267 117 T C 1.612 176.505 174.700 0.322 0.000 1.039 117 T CA 1.833 64.038 62.100 0.175 0.000 1.153 117 T CB -0.652 68.294 68.868 0.129 0.000 0.863 117 T HN 0.782 nan 8.240 nan 0.000 0.428 118 H N 0.853 120.023 119.070 0.168 0.000 2.290 118 H HA -0.035 4.521 4.556 -0.000 0.000 0.298 118 H C 2.375 177.900 175.328 0.328 0.000 1.087 118 H CA 1.283 57.480 56.048 0.248 0.000 1.291 118 H CB -0.268 29.555 29.762 0.102 0.000 1.369 118 H HN 0.335 nan 8.280 nan 0.000 0.492 119 A N 0.799 123.871 122.820 0.420 0.000 1.986 119 A HA -0.234 4.086 4.320 -0.000 0.000 0.220 119 A C 2.059 179.875 177.584 0.387 0.000 1.171 119 A CA 1.793 54.047 52.037 0.363 0.000 0.640 119 A CB -0.414 18.707 19.000 0.202 0.000 0.811 119 A HN 0.605 nan 8.150 nan 0.000 0.451 120 N N -1.892 116.995 118.700 0.311 0.000 2.459 120 N HA -0.070 4.670 4.740 -0.000 0.000 0.181 120 N C 0.803 176.230 175.510 -0.138 0.000 1.046 120 N CA 1.323 54.431 53.050 0.097 0.000 0.904 120 N CB -0.225 38.292 38.487 0.049 0.000 0.964 120 N HN 0.726 nan 8.380 nan 0.000 0.444 121 Y N -1.614 118.773 120.300 0.145 0.000 2.585 121 Y HA 0.308 4.858 4.550 -0.000 0.000 0.272 121 Y C -0.114 175.618 175.900 -0.280 0.000 1.119 121 Y CA -0.293 57.742 58.100 -0.109 0.000 1.255 121 Y CB 0.437 38.682 38.460 -0.357 0.000 1.284 121 Y HN -0.202 nan 8.280 nan 0.000 0.499 122 F N -0.513 119.685 119.950 0.414 0.000 2.460 122 F HA 0.286 4.813 4.527 -0.000 0.000 0.341 122 F C -0.636 175.321 175.800 0.260 0.000 1.130 122 F CA -1.458 56.696 58.000 0.257 0.000 0.962 122 F CB 0.728 39.743 39.000 0.025 0.000 1.171 122 F HN -0.156 nan 8.300 nan 0.000 0.436 123 Y N 3.602 123.804 120.300 -0.165 0.000 2.623 123 Y HA 0.522 5.072 4.550 -0.000 0.000 0.341 123 Y C 0.502 176.286 175.900 -0.194 0.000 1.292 123 Y CA -0.096 57.718 58.100 -0.478 0.000 1.840 123 Y CB -0.358 37.381 38.460 -1.201 0.000 1.865 123 Y HN 0.771 nan 8.280 nan 0.000 0.440 124 G N 1.397 110.166 108.800 -0.051 0.000 2.352 124 G HA2 -0.153 3.807 3.960 -0.000 0.000 0.324 124 G HA3 -0.153 3.807 3.960 -0.000 0.000 0.324 124 G C -0.724 174.152 174.900 -0.039 0.000 1.249 124 G CA -0.693 44.300 45.100 -0.177 0.000 1.053 124 G HN 0.317 nan 8.290 nan 0.000 0.492 125 T N 0.986 115.468 114.554 -0.121 0.000 2.888 125 T HA 0.419 4.769 4.350 -0.000 0.000 0.301 125 T C 0.936 175.579 174.700 -0.095 0.000 1.001 125 T CA 0.383 62.423 62.100 -0.099 0.000 1.147 125 T CB 0.333 69.121 68.868 -0.133 0.000 0.931 125 T HN 0.525 nan 8.240 nan 0.000 0.541 126 I N 7.133 127.626 120.570 -0.128 0.000 2.308 126 I HA 0.187 4.357 4.170 -0.000 0.000 0.293 126 I C -1.634 174.358 176.117 -0.208 0.000 1.078 126 I CA -2.222 58.926 61.300 -0.252 0.000 1.292 126 I CB 0.522 38.212 38.000 -0.516 0.000 1.423 126 I HN 0.345 nan 8.210 nan 0.000 0.493 127 P HA -0.040 nan 4.420 nan 0.000 0.268 127 P C -0.624 176.659 177.300 -0.028 0.000 1.205 127 P CA -0.237 62.792 63.100 -0.118 0.000 0.771 127 P CB 1.289 32.869 31.700 -0.201 0.000 0.858 128 C N 3.990 123.295 119.300 0.008 0.000 2.382 128 C HA 0.552 5.012 4.460 -0.000 0.000 0.327 128 C C 1.003 176.056 174.990 0.105 0.000 1.250 128 C CA 0.039 59.094 59.018 0.062 0.000 1.707 128 C CB 0.477 28.251 27.740 0.056 0.000 2.272 128 C HN 0.792 nan 8.230 nan 0.000 0.506 129 T N 3.058 117.702 114.554 0.150 0.000 2.788 129 T HA 0.438 4.788 4.350 -0.000 0.000 0.287 129 T C 0.248 175.065 174.700 0.195 0.000 1.007 129 T CA -0.443 61.752 62.100 0.158 0.000 1.005 129 T CB 0.443 69.403 68.868 0.153 0.000 1.012 129 T HN 0.974 nan 8.240 nan 0.000 0.530 130 R N 0.656 121.232 120.500 0.126 0.000 2.649 130 R HA 0.459 4.799 4.340 -0.000 0.000 0.270 130 R C -0.130 176.167 176.300 -0.006 0.000 1.105 130 R CA -0.912 55.235 56.100 0.078 0.000 1.193 130 R CB 0.234 30.553 30.300 0.030 0.000 1.120 130 R HN 0.587 nan 8.270 nan 0.000 0.561 131 K N 0.635 120.901 120.400 -0.223 0.000 2.276 131 K HA 0.054 4.374 4.320 -0.000 0.000 0.259 131 K C -0.056 176.497 176.600 -0.078 0.000 1.001 131 K CA 0.167 56.278 56.287 -0.293 0.000 0.927 131 K CB 0.456 32.731 32.500 -0.375 0.000 0.969 131 K HN 0.439 nan 8.250 nan 0.000 0.490 132 M N 1.500 121.091 119.600 -0.014 0.000 2.277 132 M HA 0.080 4.560 4.480 -0.000 0.000 0.350 132 M C 0.609 176.921 176.300 0.021 0.000 1.180 132 M CA -0.470 54.850 55.300 0.034 0.000 1.103 132 M CB 1.429 34.090 32.600 0.103 0.000 1.577 132 M HN 0.717 nan 8.290 nan 0.000 0.459 133 T N -2.291 112.278 114.554 0.024 0.000 2.766 133 T HA 0.110 4.460 4.350 -0.000 0.000 0.295 133 T C 0.650 175.369 174.700 0.030 0.000 1.024 133 T CA -0.731 61.379 62.100 0.017 0.000 1.018 133 T CB 0.682 69.560 68.868 0.017 0.000 1.002 133 T HN 0.597 nan 8.240 nan 0.000 0.532 134 D N 0.823 121.234 120.400 0.018 0.000 2.117 134 D HA -0.068 4.572 4.640 -0.000 0.000 0.197 134 D C 2.399 178.717 176.300 0.031 0.000 0.987 134 D CA 1.596 55.607 54.000 0.018 0.000 0.829 134 D CB -0.744 40.059 40.800 0.006 0.000 0.961 134 D HN 0.742 nan 8.370 nan 0.000 0.460 135 A N 1.333 124.172 122.820 0.031 0.000 1.883 135 A HA -0.246 4.074 4.320 -0.000 0.000 0.217 135 A C 2.113 179.734 177.584 0.061 0.000 1.186 135 A CA 1.705 53.764 52.037 0.038 0.000 0.624 135 A CB -0.640 18.379 19.000 0.031 0.000 0.822 135 A HN 0.210 nan 8.150 nan 0.000 0.444 136 E N -0.513 119.729 120.200 0.069 0.000 2.077 136 E HA -0.164 4.186 4.350 -0.000 0.000 0.193 136 E C 1.915 178.615 176.600 0.166 0.000 0.989 136 E CA 1.351 57.811 56.400 0.100 0.000 0.800 136 E CB -0.279 29.470 29.700 0.082 0.000 0.746 136 E HN 0.714 nan 8.360 nan 0.000 0.452 137 I N 1.401 122.066 120.570 0.158 0.000 2.252 137 I HA -0.212 3.958 4.170 -0.000 0.000 0.245 137 I C 1.590 177.768 176.117 0.102 0.000 1.102 137 I CA 0.738 62.152 61.300 0.191 0.000 1.385 137 I CB -0.140 37.899 38.000 0.065 0.000 1.064 137 I HN 0.055 nan 8.210 nan 0.000 0.414 138 N N 0.874 119.610 118.700 0.060 0.000 2.398 138 N HA 0.049 4.789 4.740 -0.000 0.000 0.188 138 N C 0.887 176.433 175.510 0.061 0.000 1.122 138 N CA 0.419 53.490 53.050 0.035 0.000 0.866 138 N CB 0.343 38.839 38.487 0.014 0.000 0.970 138 N HN 0.357 nan 8.380 nan 0.000 0.462 139 G N 0.454 109.312 108.800 0.097 0.000 3.329 139 G HA2 0.062 4.022 3.960 -0.000 0.000 0.180 139 G HA3 0.062 4.022 3.960 -0.000 0.000 0.180 139 G C 0.105 175.080 174.900 0.126 0.000 1.640 139 G CA -0.181 44.974 45.100 0.091 0.000 1.018 139 G HN -0.009 nan 8.290 nan 0.000 0.581 140 E N 0.906 121.187 120.200 0.135 0.000 1.979 140 E HA 0.125 4.475 4.350 -0.000 0.000 0.285 140 E C 0.563 177.305 176.600 0.237 0.000 1.188 140 E CA -0.581 55.917 56.400 0.163 0.000 1.214 140 E CB 0.102 29.870 29.700 0.115 0.000 1.210 140 E HN 0.449 nan 8.360 nan 0.000 0.477 141 Y N 2.902 123.265 120.300 0.105 0.000 1.967 141 Y HA -0.411 4.139 4.550 -0.000 0.000 0.255 141 Y C 1.605 177.577 175.900 0.121 0.000 1.197 141 Y CA 2.689 60.848 58.100 0.099 0.000 1.088 141 Y CB -0.016 38.491 38.460 0.077 0.000 0.917 141 Y HN 0.281 nan 8.280 nan 0.000 0.497 142 E N -0.536 119.624 120.200 -0.067 0.000 2.118 142 E HA -0.259 4.091 4.350 -0.000 0.000 0.195 142 E C 2.100 178.658 176.600 -0.070 0.000 0.992 142 E CA 1.573 57.888 56.400 -0.142 0.000 0.804 142 E CB -0.862 28.888 29.700 0.084 0.000 0.741 142 E HN 0.749 nan 8.360 nan 0.000 0.458 143 W N 1.170 122.405 121.300 -0.108 0.000 2.381 143 W HA -0.154 4.506 4.660 -0.000 0.000 0.301 143 W C 1.740 178.175 176.519 -0.140 0.000 1.205 143 W CA 1.477 58.758 57.345 -0.106 0.000 1.285 143 W CB 0.040 29.470 29.460 -0.050 0.000 1.133 143 W HN 0.100 nan 8.180 nan 0.000 0.521 144 E N -0.043 120.185 120.200 0.047 0.000 2.110 144 E HA -0.162 4.188 4.350 -0.000 0.000 0.193 144 E C 2.133 178.628 176.600 -0.175 0.000 0.988 144 E CA 2.342 58.723 56.400 -0.031 0.000 0.804 144 E CB -0.570 29.168 29.700 0.064 0.000 0.745 144 E HN -0.036 nan 8.360 nan 0.000 0.458 145 T N -0.640 113.756 114.554 -0.264 0.000 2.759 145 T HA -0.154 4.196 4.350 -0.000 0.000 0.269 145 T C 1.678 176.151 174.700 -0.379 0.000 1.042 145 T CA 1.263 63.183 62.100 -0.300 0.000 1.140 145 T CB -0.649 67.989 68.868 -0.384 0.000 0.864 145 T HN 0.414 nan 8.240 nan 0.000 0.455 146 G N 2.005 110.512 108.800 -0.489 0.000 2.421 146 G HA2 -0.244 3.716 3.960 -0.000 0.000 0.216 146 G HA3 -0.244 3.716 3.960 -0.000 0.000 0.216 146 G C 1.659 176.238 174.900 -0.534 0.000 1.171 146 G CA 0.577 45.300 45.100 -0.629 0.000 0.775 146 G HN 0.407 nan 8.290 nan 0.000 0.543 147 N N 0.565 118.990 118.700 -0.458 0.000 2.120 147 N HA -0.115 4.625 4.740 -0.000 0.000 0.188 147 N C 2.381 177.776 175.510 -0.191 0.000 1.024 147 N CA 1.296 54.158 53.050 -0.314 0.000 0.852 147 N CB -0.568 37.799 38.487 -0.200 0.000 1.003 147 N HN 0.198 nan 8.380 nan 0.000 0.424 148 V N 2.065 121.889 119.914 -0.150 0.000 2.332 148 V HA -0.209 3.911 4.120 -0.000 0.000 0.248 148 V C 2.342 178.421 176.094 -0.026 0.000 1.055 148 V CA 1.290 63.553 62.300 -0.062 0.000 1.038 148 V CB -0.463 31.338 31.823 -0.036 0.000 0.651 148 V HN 0.231 nan 8.190 nan 0.000 0.450 149 I N -0.403 120.112 120.570 -0.092 0.000 2.179 149 I HA -0.216 3.954 4.170 -0.000 0.000 0.242 149 I C 2.414 178.574 176.117 0.072 0.000 1.088 149 I CA 1.365 62.664 61.300 -0.001 0.000 1.357 149 I CB -0.440 37.457 38.000 -0.172 0.000 1.051 149 I HN 0.153 nan 8.210 nan 0.000 0.409 150 V N 0.888 120.715 119.914 -0.145 0.000 2.287 150 V HA -0.330 3.790 4.120 -0.000 0.000 0.248 150 V C 2.510 178.651 176.094 0.078 0.000 1.053 150 V CA 2.314 64.538 62.300 -0.127 0.000 1.027 150 V CB -0.756 30.835 31.823 -0.387 0.000 0.646 150 V HN 0.529 nan 8.190 nan 0.000 0.447 151 E N 0.128 120.342 120.200 0.023 0.000 2.049 151 E HA -0.277 4.073 4.350 -0.000 0.000 0.198 151 E C 2.195 178.871 176.600 0.127 0.000 1.007 151 E CA 2.216 58.650 56.400 0.056 0.000 0.809 151 E CB -0.309 29.404 29.700 0.022 0.000 0.749 151 E HN 0.610 nan 8.360 nan 0.000 0.450 152 T N 0.359 115.013 114.554 0.167 0.000 2.653 152 T HA -0.205 4.145 4.350 -0.000 0.000 0.268 152 T C 1.456 176.282 174.700 0.210 0.000 1.035 152 T CA 1.814 64.026 62.100 0.186 0.000 1.154 152 T CB -0.467 68.547 68.868 0.242 0.000 0.862 152 T HN 0.183 nan 8.240 nan 0.000 0.441 153 F N 1.295 121.307 119.950 0.104 0.000 2.186 153 F HA 0.046 4.573 4.527 -0.000 0.000 0.299 153 F C 2.467 178.315 175.800 0.079 0.000 1.090 153 F CA 0.675 58.741 58.000 0.109 0.000 1.307 153 F CB -0.425 38.690 39.000 0.192 0.000 1.019 153 F HN 0.261 nan 8.300 nan 0.000 0.489 154 E N 0.024 120.382 120.200 0.264 0.000 2.046 154 E HA -0.130 4.220 4.350 -0.000 0.000 0.190 154 E C 1.441 178.090 176.600 0.083 0.000 0.982 154 E CA 0.800 57.290 56.400 0.150 0.000 0.800 154 E CB -0.170 29.597 29.700 0.112 0.000 0.756 154 E HN 0.278 nan 8.360 nan 0.000 0.449 155 K N 0.716 121.157 120.400 0.069 0.000 2.630 155 K HA 0.002 4.322 4.320 -0.000 0.000 0.204 155 K C 0.749 177.356 176.600 0.013 0.000 1.024 155 K CA 0.393 56.701 56.287 0.035 0.000 1.157 155 K CB 0.226 32.745 32.500 0.032 0.000 0.899 155 K HN 0.178 nan 8.250 nan 0.000 0.501 156 Q N -1.217 118.585 119.800 0.003 0.000 2.040 156 Q HA 0.081 4.421 4.340 -0.000 0.000 0.212 156 Q C 0.369 176.337 176.000 -0.053 0.000 0.766 156 Q CA 0.066 55.843 55.803 -0.042 0.000 0.967 156 Q CB 1.569 30.253 28.738 -0.089 0.000 1.202 156 Q HN 0.443 nan 8.270 nan 0.000 0.446 157 G N 2.430 111.222 108.800 -0.013 0.000 2.283 157 G HA2 -0.291 3.669 3.960 -0.000 0.000 0.280 157 G HA3 -0.291 3.669 3.960 -0.000 0.000 0.280 157 G C -0.095 174.787 174.900 -0.031 0.000 1.029 157 G CA 0.597 45.692 45.100 -0.008 0.000 0.840 157 G HN 0.340 nan 8.290 nan 0.000 0.505 158 I N 0.316 120.853 120.570 -0.056 0.000 2.331 158 I HA 0.525 4.695 4.170 -0.000 0.000 0.292 158 I C -0.072 176.077 176.117 0.053 0.000 0.998 158 I CA -2.018 59.218 61.300 -0.106 0.000 1.267 158 I CB 1.288 39.058 38.000 -0.384 0.000 1.386 158 I HN 0.086 nan 8.210 nan 0.000 0.476 159 D N 6.152 126.586 120.400 0.057 0.000 2.325 159 D HA 0.273 4.913 4.640 -0.000 0.000 0.251 159 D C 0.992 177.379 176.300 0.145 0.000 1.196 159 D CA 0.295 54.351 54.000 0.093 0.000 0.866 159 D CB 1.648 42.493 40.800 0.074 0.000 1.101 159 D HN 0.706 nan 8.370 nan 0.000 0.476 160 A N 4.018 126.853 122.820 0.026 0.000 2.032 160 A HA -0.108 4.212 4.320 -0.000 0.000 0.221 160 A C 2.010 179.692 177.584 0.163 0.000 1.165 160 A CA 1.864 53.841 52.037 -0.100 0.000 0.645 160 A CB -0.423 17.794 19.000 -1.306 0.000 0.807 160 A HN 0.647 nan 8.150 nan 0.000 0.453 161 A N -1.166 121.718 122.820 0.106 0.000 2.067 161 A HA -0.047 4.273 4.320 -0.000 0.000 0.217 161 A C 1.925 179.648 177.584 0.232 0.000 1.156 161 A CA 1.241 53.382 52.037 0.173 0.000 0.683 161 A CB -0.224 18.851 19.000 0.125 0.000 0.808 161 A HN 0.661 nan 8.150 nan 0.000 0.455 162 Q N -2.378 117.537 119.800 0.192 0.000 2.319 162 Q HA 0.302 4.642 4.340 -0.000 0.000 0.209 162 Q C -0.244 175.825 176.000 0.115 0.000 0.884 162 Q CA 0.095 55.973 55.803 0.126 0.000 0.938 162 Q CB 0.587 29.320 28.738 -0.009 0.000 1.098 162 Q HN 0.469 nan 8.270 nan 0.000 0.517 163 M N 1.824 121.568 119.600 0.239 0.000 2.067 163 M HA 0.242 4.722 4.480 -0.000 0.000 0.214 163 M C -2.544 173.961 176.300 0.342 0.000 0.891 163 M CA -2.325 53.162 55.300 0.311 0.000 0.697 163 M CB 1.473 34.213 32.600 0.233 0.000 1.616 163 M HN -0.270 nan 8.290 nan 0.000 0.354 164 P HA 0.310 nan 4.420 nan 0.000 0.246 164 P C -0.007 176.837 177.300 -0.759 0.000 1.686 164 P CA 0.434 63.227 63.100 -0.512 0.000 0.867 164 P CB -0.233 31.323 31.700 -0.239 0.000 1.733 165 G N -1.539 106.903 108.800 -0.597 0.000 2.579 165 G HA2 0.471 4.431 3.960 -0.000 0.000 0.292 165 G HA3 0.471 4.431 3.960 -0.000 0.000 0.292 165 G C -2.270 172.506 174.900 -0.207 0.000 1.484 165 G CA -0.392 44.429 45.100 -0.465 0.000 0.813 165 G HN 0.104 nan 8.290 nan 0.000 0.515 166 V N 0.635 120.488 119.914 -0.102 0.000 3.147 166 V HA 0.734 4.854 4.120 -0.000 0.000 0.299 166 V C -1.533 174.622 176.094 0.102 0.000 1.302 166 V CA -0.903 61.475 62.300 0.131 0.000 1.015 166 V CB 2.087 34.173 31.823 0.439 0.000 1.086 166 V HN 0.809 nan 8.190 nan 0.000 0.437 167 L N 5.065 126.343 121.223 0.092 0.000 2.313 167 L HA 0.626 4.966 4.340 -0.000 0.000 0.283 167 L C -0.650 176.306 176.870 0.144 0.000 1.013 167 L CA -0.955 53.940 54.840 0.091 0.000 0.816 167 L CB 1.859 43.941 42.059 0.038 0.000 1.236 167 L HN 0.422 nan 8.230 nan 0.000 0.419 168 V N 2.905 122.925 119.914 0.176 0.000 2.385 168 V HA 0.116 4.236 4.120 -0.000 0.000 0.269 168 V C 0.544 176.780 176.094 0.236 0.000 1.043 168 V CA -0.593 61.831 62.300 0.206 0.000 0.906 168 V CB 0.650 32.603 31.823 0.216 0.000 0.995 168 V HN 0.609 nan 8.190 nan 0.000 0.467 169 H N 4.481 123.634 119.070 0.138 0.000 3.209 169 H HA -0.106 4.450 4.556 -0.000 0.000 0.297 169 H C 1.278 176.686 175.328 0.134 0.000 0.936 169 H CA 1.513 57.631 56.048 0.117 0.000 1.392 169 H CB 0.428 30.246 29.762 0.092 0.000 1.349 169 H HN 1.009 nan 8.280 nan 0.000 0.568 170 S N 1.807 117.587 115.700 0.133 0.000 3.358 170 S HA -0.298 4.172 4.470 -0.000 0.000 0.309 170 S C 0.907 175.598 174.600 0.151 0.000 1.247 170 S CA 1.628 59.918 58.200 0.150 0.000 0.961 170 S CB -1.602 61.754 63.200 0.261 0.000 1.074 170 S HN 0.969 nan 8.310 nan 0.000 0.625 171 H N -0.323 118.775 119.070 0.047 0.000 2.534 171 H HA 0.528 5.084 4.556 -0.000 0.000 0.201 171 H C 0.877 176.149 175.328 -0.093 0.000 1.042 171 H CA 0.430 56.494 56.048 0.027 0.000 1.315 171 H CB 1.018 30.890 29.762 0.183 0.000 1.268 171 H HN 0.517 nan 8.280 nan 0.000 0.474 172 G N 0.219 109.074 108.800 0.091 0.000 2.313 172 G HA2 0.189 4.149 3.960 -0.000 0.000 0.296 172 G HA3 0.189 4.149 3.960 -0.000 0.000 0.296 172 G C -3.108 171.812 174.900 0.033 0.000 1.356 172 G CA -0.810 44.287 45.100 -0.005 0.000 0.833 172 G HN 0.214 nan 8.290 nan 0.000 0.552 173 P HA 0.623 nan 4.420 nan 0.000 0.277 173 P C -1.421 175.876 177.300 -0.004 0.000 1.240 173 P CA -0.179 62.934 63.100 0.020 0.000 0.798 173 P CB 1.208 32.888 31.700 -0.033 0.000 0.979 174 F N 0.563 120.539 119.950 0.043 0.000 2.561 174 F HA 0.604 5.131 4.527 -0.000 0.000 0.313 174 F C 0.094 175.830 175.800 -0.107 0.000 1.126 174 F CA -0.242 57.798 58.000 0.066 0.000 0.918 174 F CB 2.158 41.205 39.000 0.079 0.000 1.199 174 F HN 0.399 nan 8.300 nan 0.000 0.444 175 A N 2.797 125.667 122.820 0.083 0.000 2.479 175 A HA 0.948 5.268 4.320 -0.000 0.000 0.296 175 A C -2.041 175.589 177.584 0.077 0.000 1.121 175 A CA -0.665 51.275 52.037 -0.161 0.000 0.743 175 A CB 1.410 20.377 19.000 -0.056 0.000 1.323 175 A HN 0.873 nan 8.150 nan 0.000 0.415 176 W N -1.223 120.144 121.300 0.112 0.000 2.988 176 W HA 0.811 5.471 4.660 -0.000 0.000 0.355 176 W C -0.133 176.433 176.519 0.077 0.000 1.233 176 W CA -0.511 56.877 57.345 0.072 0.000 1.176 176 W CB 0.551 30.025 29.460 0.024 0.000 1.477 176 W HN 1.462 nan 8.180 nan 0.000 0.582 177 G N -0.325 108.703 108.800 0.380 0.000 2.554 177 G HA2 0.258 4.218 3.960 -0.000 0.000 0.306 177 G HA3 0.258 4.218 3.960 -0.000 0.000 0.306 177 G C -0.270 174.754 174.900 0.207 0.000 1.320 177 G CA -0.852 44.396 45.100 0.246 0.000 0.800 177 G HN 0.478 nan 8.290 nan 0.000 0.481 178 K N -0.244 120.236 120.400 0.134 0.000 2.209 178 K HA -0.030 4.290 4.320 -0.000 0.000 0.204 178 K C 0.612 177.271 176.600 0.098 0.000 1.048 178 K CA 1.791 58.139 56.287 0.101 0.000 0.940 178 K CB -0.203 32.331 32.500 0.055 0.000 0.729 178 K HN 0.580 nan 8.250 nan 0.000 0.451 179 N N -3.026 115.732 118.700 0.096 0.000 3.277 179 N HA 0.276 5.016 4.740 -0.000 0.000 0.278 179 N C 0.124 175.691 175.510 0.096 0.000 1.544 179 N CA -0.143 52.962 53.050 0.091 0.000 0.869 179 N CB 0.442 38.958 38.487 0.048 0.000 1.584 179 N HN -0.186 nan 8.380 nan 0.000 0.564 180 A N 0.025 122.902 122.820 0.095 0.000 1.859 180 A HA -0.268 4.052 4.320 -0.000 0.000 0.217 180 A C 1.814 179.411 177.584 0.021 0.000 1.198 180 A CA 2.278 54.372 52.037 0.094 0.000 0.629 180 A CB -1.332 17.724 19.000 0.094 0.000 0.830 180 A HN 0.855 nan 8.150 nan 0.000 0.446 181 E N -0.653 119.522 120.200 -0.041 0.000 2.070 181 E HA -0.305 4.045 4.350 -0.000 0.000 0.197 181 E C 1.758 178.175 176.600 -0.304 0.000 1.004 181 E CA 1.683 57.976 56.400 -0.178 0.000 0.805 181 E CB -0.247 29.341 29.700 -0.186 0.000 0.744 181 E HN 0.600 nan 8.360 nan 0.000 0.451 182 D N -0.459 119.841 120.400 -0.167 0.000 2.144 182 D HA -0.121 4.519 4.640 -0.000 0.000 0.199 182 D C 1.785 178.085 176.300 0.000 0.000 0.984 182 D CA 1.517 55.463 54.000 -0.091 0.000 0.834 182 D CB -0.122 40.680 40.800 0.004 0.000 0.955 182 D HN 0.293 nan 8.370 nan 0.000 0.465 183 A N -0.277 122.568 122.820 0.040 0.000 1.902 183 A HA -0.106 4.214 4.320 -0.000 0.000 0.217 183 A C 2.473 180.087 177.584 0.050 0.000 1.181 183 A CA 1.417 53.508 52.037 0.091 0.000 0.623 183 A CB -0.775 18.319 19.000 0.157 0.000 0.818 183 A HN 0.206 nan 8.150 nan 0.000 0.443 184 V N -0.319 119.597 119.914 0.003 0.000 2.407 184 V HA -0.302 3.818 4.120 -0.000 0.000 0.248 184 V C 2.270 178.375 176.094 0.017 0.000 1.055 184 V CA 2.261 64.552 62.300 -0.015 0.000 1.049 184 V CB -1.138 30.649 31.823 -0.061 0.000 0.662 184 V HN 0.730 nan 8.190 nan 0.000 0.455 185 H N -0.193 118.830 119.070 -0.078 0.000 2.387 185 H HA -0.114 4.442 4.556 -0.000 0.000 0.299 185 H C 2.247 177.500 175.328 -0.125 0.000 1.090 185 H CA 1.263 57.247 56.048 -0.107 0.000 1.332 185 H CB 0.123 29.867 29.762 -0.030 0.000 1.386 185 H HN 0.400 nan 8.280 nan 0.000 0.516 186 N N 0.617 119.357 118.700 0.068 0.000 2.244 186 N HA -0.074 4.666 4.740 -0.000 0.000 0.183 186 N C 1.942 177.490 175.510 0.063 0.000 1.016 186 N CA 0.920 53.972 53.050 0.004 0.000 0.866 186 N CB -0.177 38.298 38.487 -0.020 0.000 0.980 186 N HN 0.327 nan 8.380 nan 0.000 0.430 187 A N 1.150 123.988 122.820 0.029 0.000 1.930 187 A HA -0.078 4.242 4.320 -0.000 0.000 0.217 187 A C 2.166 179.742 177.584 -0.014 0.000 1.175 187 A CA 0.996 53.040 52.037 0.012 0.000 0.627 187 A CB -0.477 18.524 19.000 0.002 0.000 0.815 187 A HN 0.365 nan 8.150 nan 0.000 0.443 188 I N -2.512 118.029 120.570 -0.049 0.000 2.439 188 I HA -0.045 4.125 4.170 -0.000 0.000 0.251 188 I C 1.862 177.927 176.117 -0.087 0.000 1.139 188 I CA 1.260 62.520 61.300 -0.066 0.000 1.438 188 I CB -0.735 37.193 38.000 -0.120 0.000 1.085 188 I HN -0.026 nan 8.210 nan 0.000 0.427 189 V N 0.909 120.731 119.914 -0.152 0.000 2.358 189 V HA -0.200 3.920 4.120 -0.000 0.000 0.246 189 V C 2.577 178.640 176.094 -0.051 0.000 1.047 189 V CA 1.885 64.066 62.300 -0.199 0.000 1.035 189 V CB -0.774 30.732 31.823 -0.529 0.000 0.658 189 V HN 0.562 nan 8.190 nan 0.000 0.452 190 L N 0.761 121.990 121.223 0.010 0.000 2.042 190 L HA -0.186 4.154 4.340 -0.000 0.000 0.210 190 L C 2.361 179.147 176.870 -0.140 0.000 1.076 190 L CA 2.442 57.172 54.840 -0.184 0.000 0.749 190 L CB -0.806 41.145 42.059 -0.181 0.000 0.893 190 L HN 0.421 nan 8.230 nan 0.000 0.432 191 E N -0.434 119.744 120.200 -0.036 0.000 2.072 191 E HA -0.195 4.155 4.350 -0.000 0.000 0.191 191 E C 2.028 178.676 176.600 0.080 0.000 0.985 191 E CA 1.310 57.743 56.400 0.055 0.000 0.801 191 E CB -0.162 29.588 29.700 0.083 0.000 0.750 191 E HN 0.507 nan 8.360 nan 0.000 0.452 192 E N 0.044 120.256 120.200 0.020 0.000 2.051 192 E HA -0.144 4.206 4.350 -0.000 0.000 0.192 192 E C 2.313 178.958 176.600 0.076 0.000 0.991 192 E CA 1.719 58.140 56.400 0.034 0.000 0.799 192 E CB -0.661 29.030 29.700 -0.014 0.000 0.748 192 E HN 0.430 nan 8.360 nan 0.000 0.449 193 V N -0.699 119.212 119.914 -0.005 0.000 2.515 193 V HA -0.040 4.080 4.120 -0.000 0.000 0.250 193 V C 2.312 178.382 176.094 -0.040 0.000 1.058 193 V CA 1.688 63.975 62.300 -0.021 0.000 1.064 193 V CB -0.952 30.789 31.823 -0.137 0.000 0.675 193 V HN 0.142 nan 8.190 nan 0.000 0.461 194 A N -0.305 122.477 122.820 -0.063 0.000 1.898 194 A HA -0.148 4.172 4.320 -0.000 0.000 0.216 194 A C 2.182 179.976 177.584 0.350 0.000 1.181 194 A CA 1.890 53.931 52.037 0.007 0.000 0.620 194 A CB -0.939 18.109 19.000 0.081 0.000 0.819 194 A HN 0.747 nan 8.150 nan 0.000 0.442 195 Y N 0.262 120.646 120.300 0.140 0.000 2.114 195 Y HA -0.216 4.334 4.550 -0.000 0.000 0.284 195 Y C 2.388 178.390 175.900 0.170 0.000 1.143 195 Y CA 2.339 60.462 58.100 0.039 0.000 1.135 195 Y CB -0.309 38.011 38.460 -0.234 0.000 0.980 195 Y HN 0.257 nan 8.280 nan 0.000 0.499 196 M N -0.438 119.335 119.600 0.288 0.000 2.279 196 M HA -0.144 4.336 4.480 -0.000 0.000 0.264 196 M C 2.310 178.697 176.300 0.146 0.000 1.062 196 M CA 1.498 56.931 55.300 0.221 0.000 1.099 196 M CB -0.734 31.991 32.600 0.207 0.000 1.394 196 M HN 0.498 nan 8.290 nan 0.000 0.426 197 G N 0.565 109.467 108.800 0.169 0.000 2.422 197 G HA2 -0.115 3.845 3.960 -0.000 0.000 0.218 197 G HA3 -0.115 3.845 3.960 -0.000 0.000 0.218 197 G C 1.489 176.567 174.900 0.295 0.000 1.140 197 G CA 0.381 45.630 45.100 0.248 0.000 0.775 197 G HN 0.383 nan 8.290 nan 0.000 0.545 198 I N -0.320 120.313 120.570 0.105 0.000 2.226 198 I HA -0.101 4.069 4.170 -0.000 0.000 0.245 198 I C 2.187 177.969 176.117 -0.558 0.000 1.100 198 I CA 0.994 62.052 61.300 -0.402 0.000 1.374 198 I CB -0.160 37.342 38.000 -0.831 0.000 1.057 198 I HN 0.091 nan 8.210 nan 0.000 0.413 199 F N 0.365 120.243 119.950 -0.121 0.000 2.569 199 F HA -0.066 4.461 4.527 -0.000 0.000 0.295 199 F C 2.636 178.410 175.800 -0.043 0.000 1.115 199 F CA 0.485 58.416 58.000 -0.115 0.000 1.450 199 F CB -0.939 37.946 39.000 -0.192 0.000 1.107 199 F HN 0.276 nan 8.300 nan 0.000 0.563 200 C N -0.130 119.240 119.300 0.117 0.000 2.446 200 C HA 0.026 4.486 4.460 -0.000 0.000 0.279 200 C C 2.687 177.711 174.990 0.056 0.000 1.366 200 C CA 0.197 59.268 59.018 0.089 0.000 1.763 200 C CB -1.394 26.395 27.740 0.082 0.000 1.929 200 C HN 0.514 nan 8.230 nan 0.000 0.509 201 R N 1.115 121.637 120.500 0.038 0.000 2.073 201 R HA -0.141 4.199 4.340 -0.000 0.000 0.229 201 R C 2.507 178.800 176.300 -0.011 0.000 1.120 201 R CA 1.657 57.765 56.100 0.013 0.000 0.967 201 R CB -0.587 29.711 30.300 -0.003 0.000 0.862 201 R HN 0.732 nan 8.270 nan 0.000 0.436 202 Q N 0.551 120.337 119.800 -0.022 0.000 2.084 202 Q HA -0.152 4.188 4.340 -0.000 0.000 0.202 202 Q C 2.128 178.146 176.000 0.031 0.000 0.978 202 Q CA 1.581 57.384 55.803 -0.000 0.000 0.844 202 Q CB -0.026 28.743 28.738 0.051 0.000 0.898 202 Q HN 0.441 nan 8.270 nan 0.000 0.426 203 L N -0.459 120.794 121.223 0.051 0.000 2.156 203 L HA 0.012 4.352 4.340 -0.000 0.000 0.208 203 L C 0.691 177.576 176.870 0.025 0.000 1.095 203 L CA 0.649 55.514 54.840 0.042 0.000 0.770 203 L CB 0.043 42.132 42.059 0.050 0.000 0.914 203 L HN 0.152 nan 8.230 nan 0.000 0.439 204 A N -0.614 122.219 122.820 0.022 0.000 2.984 204 A HA 0.387 4.707 4.320 -0.000 0.000 0.320 204 A C -1.852 175.737 177.584 0.009 0.000 1.142 204 A CA -0.853 51.193 52.037 0.014 0.000 0.772 204 A CB 0.244 19.254 19.000 0.016 0.000 1.195 204 A HN -0.102 nan 8.150 nan 0.000 0.459 205 P HA -0.168 nan 4.420 nan 0.000 0.221 205 P C 0.481 177.780 177.300 -0.002 0.000 1.145 205 P CA 1.365 64.461 63.100 -0.007 0.000 0.795 205 P CB 0.397 32.088 31.700 -0.015 0.000 0.775 206 Q N -0.834 118.966 119.800 -0.000 0.000 2.189 206 Q HA 0.263 4.603 4.340 -0.000 0.000 0.221 206 Q C 0.503 176.504 176.000 0.001 0.000 0.848 206 Q CA -0.350 55.453 55.803 -0.001 0.000 1.007 206 Q CB -0.318 28.418 28.738 -0.003 0.000 1.116 206 Q HN 0.249 nan 8.270 nan 0.000 0.481 207 L N 3.414 124.640 121.223 0.005 0.000 2.584 207 L HA 0.100 4.440 4.340 -0.000 0.000 0.272 207 L C -1.821 175.047 176.870 -0.002 0.000 1.195 207 L CA -1.035 53.807 54.840 0.004 0.000 0.920 207 L CB 0.567 42.633 42.059 0.011 0.000 1.173 207 L HN 0.156 nan 8.230 nan 0.000 0.489 208 P HA 0.205 nan 4.420 nan 0.000 0.276 208 P C -1.009 176.274 177.300 -0.028 0.000 1.252 208 P CA -0.666 62.424 63.100 -0.018 0.000 0.802 208 P CB 0.755 32.445 31.700 -0.017 0.000 1.035 209 D N 0.522 120.896 120.400 -0.043 0.000 2.362 209 D HA 0.075 4.715 4.640 -0.000 0.000 0.238 209 D C 0.866 177.129 176.300 -0.061 0.000 1.212 209 D CA 0.210 54.169 54.000 -0.068 0.000 0.902 209 D CB 0.078 40.824 40.800 -0.091 0.000 1.180 209 D HN 0.388 nan 8.370 nan 0.000 0.445 210 M N -0.499 119.055 119.600 -0.077 0.000 2.219 210 M HA 0.095 4.575 4.480 -0.000 0.000 0.307 210 M C -0.215 176.062 176.300 -0.039 0.000 1.116 210 M CA -0.167 55.100 55.300 -0.054 0.000 1.181 210 M CB 0.093 32.655 32.600 -0.064 0.000 1.410 210 M HN 0.135 nan 8.290 nan 0.000 0.454 211 Q N 1.731 121.522 119.800 -0.015 0.000 2.263 211 Q HA -0.085 4.255 4.340 -0.000 0.000 0.289 211 Q C 0.675 176.678 176.000 0.005 0.000 1.061 211 Q CA 0.068 55.870 55.803 -0.002 0.000 0.927 211 Q CB 0.752 29.498 28.738 0.014 0.000 1.154 211 Q HN 0.725 nan 8.270 nan 0.000 0.378 212 Q N 2.009 121.806 119.800 -0.004 0.000 2.152 212 Q HA -0.194 4.146 4.340 -0.000 0.000 0.206 212 Q C 1.289 177.318 176.000 0.048 0.000 0.985 212 Q CA 2.452 58.255 55.803 0.001 0.000 0.863 212 Q CB 0.001 28.729 28.738 -0.016 0.000 0.904 212 Q HN 0.815 nan 8.270 nan 0.000 0.422 213 T N 0.558 115.138 114.554 0.044 0.000 2.737 213 T HA -0.123 4.227 4.350 -0.000 0.000 0.265 213 T C 1.512 176.264 174.700 0.088 0.000 1.038 213 T CA 1.176 63.311 62.100 0.060 0.000 1.144 213 T CB -0.358 68.535 68.868 0.042 0.000 0.866 213 T HN 0.262 nan 8.240 nan 0.000 0.434 214 L N 0.998 122.274 121.223 0.090 0.000 2.093 214 L HA 0.130 4.470 4.340 -0.000 0.000 0.208 214 L C 2.100 179.085 176.870 0.192 0.000 1.085 214 L CA 1.347 56.272 54.840 0.142 0.000 0.755 214 L CB -0.786 41.334 42.059 0.101 0.000 0.904 214 L HN 0.248 nan 8.230 nan 0.000 0.435 215 L N -0.647 120.662 121.223 0.142 0.000 2.017 215 L HA -0.243 4.097 4.340 -0.000 0.000 0.208 215 L C 2.235 179.280 176.870 0.292 0.000 1.073 215 L CA 1.608 56.562 54.840 0.191 0.000 0.745 215 L CB -0.440 41.690 42.059 0.119 0.000 0.894 215 L HN 0.415 nan 8.230 nan 0.000 0.432 216 N N 0.087 118.943 118.700 0.260 0.000 2.120 216 N HA -0.217 4.523 4.740 -0.000 0.000 0.188 216 N C 1.766 177.348 175.510 0.120 0.000 1.024 216 N CA 0.912 54.098 53.050 0.227 0.000 0.852 216 N CB -0.391 38.199 38.487 0.172 0.000 1.003 216 N HN 0.197 nan 8.380 nan 0.000 0.424 217 K N 1.137 121.601 120.400 0.106 0.000 2.020 217 K HA -0.160 4.160 4.320 -0.000 0.000 0.212 217 K C 1.746 178.319 176.600 -0.045 0.000 1.050 217 K CA 1.471 57.770 56.287 0.020 0.000 0.929 217 K CB -0.446 32.068 32.500 0.023 0.000 0.714 217 K HN 0.453 nan 8.250 nan 0.000 0.443 218 H N -1.967 117.133 119.070 0.050 0.000 2.436 218 H HA -0.104 4.452 4.556 -0.000 0.000 0.294 218 H C 1.886 177.214 175.328 -0.001 0.000 1.048 218 H CA 1.326 57.395 56.048 0.035 0.000 1.353 218 H CB 0.041 29.846 29.762 0.071 0.000 1.414 218 H HN 0.270 nan 8.280 nan 0.000 0.536 219 Y N 0.876 121.179 120.300 0.005 0.000 2.243 219 Y HA -0.094 4.456 4.550 -0.000 0.000 0.293 219 Y C 1.910 177.652 175.900 -0.262 0.000 1.124 219 Y CA 0.619 58.596 58.100 -0.205 0.000 1.159 219 Y CB -0.028 38.203 38.460 -0.383 0.000 1.008 219 Y HN -0.038 nan 8.280 nan 0.000 0.527 220 L N 0.242 121.395 121.223 -0.117 0.000 2.395 220 L HA 0.032 4.372 4.340 -0.000 0.000 0.218 220 L C 2.197 178.998 176.870 -0.115 0.000 1.130 220 L CA 1.044 55.810 54.840 -0.124 0.000 0.826 220 L CB -0.689 41.329 42.059 -0.067 0.000 0.941 220 L HN 0.084 nan 8.230 nan 0.000 0.451 221 R N -0.149 120.280 120.500 -0.118 0.000 2.357 221 R HA -0.039 4.301 4.340 -0.000 0.000 0.202 221 R C 0.205 176.430 176.300 -0.125 0.000 1.047 221 R CA 0.764 56.790 56.100 -0.124 0.000 1.034 221 R CB 0.145 30.343 30.300 -0.169 0.000 0.875 221 R HN 0.297 nan 8.270 nan 0.000 0.473 222 K N -1.961 118.363 120.400 -0.126 0.000 2.175 222 K HA 0.291 4.611 4.320 -0.000 0.000 0.257 222 K C -0.901 175.651 176.600 -0.081 0.000 1.026 222 K CA -0.956 55.248 56.287 -0.140 0.000 0.866 222 K CB 0.854 33.223 32.500 -0.219 0.000 1.474 222 K HN 0.003 nan 8.250 nan 0.000 0.442 223 H N 0.000 118.871 119.070 -0.332 0.000 2.539 223 H HA 0.000 4.556 4.556 -0.000 0.000 0.296 223 H CA 0.000 55.882 56.048 -0.277 0.000 1.023 223 H CB 0.000 29.499 29.762 -0.438 0.000 1.292 223 H HN 0.000 nan 8.280 nan 0.000 0.496