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 3izs_1_P DATA FIRST_RESID 1 DATA SEQUENCE MGAYKYLEEL QRKKQSDVLR FLQRVRVWEY RQKNVIHRAA RPTRPDKARR DATA SEQUENCE LGYKAKQGFV IYRVRVRRGN RKRPVPKGAT YGKPTNQGVN ELKYQRSLRA DATA SEQUENCE TAEERVGRRA ANLRVLNSYW VNQDSTYKYF EVILVDPQHK AIRRDARYNW DATA SEQUENCE ICDPVHKHRE ARGLTATGKK SRGINKGHKF NNTKAGRRKT WKR 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 0.000 176.360 176.300 0.101 0.000 1.140 1 M CA 0.000 55.351 55.300 0.085 0.000 0.988 1 M CB 0.000 32.657 32.600 0.094 0.000 1.302 2 G N 0.773 109.657 108.800 0.140 0.000 2.564 2 G HA2 0.290 4.250 3.960 -0.000 0.000 0.212 2 G HA3 0.290 4.250 3.960 -0.000 0.000 0.212 2 G C 0.950 175.883 174.900 0.056 0.000 1.199 2 G CA 0.904 46.078 45.100 0.124 0.000 0.832 2 G HN 0.830 nan 8.290 nan 0.000 0.565 3 A N 0.045 122.832 122.820 -0.056 0.000 1.855 3 A HA 0.204 4.524 4.320 -0.000 0.000 0.213 3 A C 2.217 179.783 177.584 -0.030 0.000 1.195 3 A CA 1.197 53.110 52.037 -0.206 0.000 0.610 3 A CB -0.672 18.004 19.000 -0.540 0.000 0.837 3 A HN 0.378 nan 8.150 nan 0.000 0.444 4 Y N 0.416 120.757 120.300 0.068 0.000 2.224 4 Y HA -0.184 4.366 4.550 -0.000 0.000 0.289 4 Y C 2.330 178.280 175.900 0.084 0.000 1.146 4 Y CA 1.629 59.770 58.100 0.070 0.000 1.182 4 Y CB -0.243 38.244 38.460 0.046 0.000 0.983 4 Y HN 0.294 nan 8.280 nan 0.000 0.524 5 K N -0.314 120.234 120.400 0.247 0.000 2.074 5 K HA -0.286 4.034 4.320 -0.000 0.000 0.209 5 K C 1.941 178.622 176.600 0.136 0.000 1.048 5 K CA 1.769 58.151 56.287 0.158 0.000 0.926 5 K CB -0.550 32.035 32.500 0.141 0.000 0.713 5 K HN 0.326 nan 8.250 nan 0.000 0.444 6 Y N 1.396 121.728 120.300 0.054 0.000 2.145 6 Y HA -0.217 4.333 4.550 -0.000 0.000 0.286 6 Y C 1.971 177.899 175.900 0.047 0.000 1.145 6 Y CA 1.849 59.971 58.100 0.037 0.000 1.148 6 Y CB -0.135 38.335 38.460 0.016 0.000 0.981 6 Y HN 0.008 nan 8.280 nan 0.000 0.507 7 L N -0.379 120.990 121.223 0.243 0.000 2.017 7 L HA -0.235 4.105 4.340 -0.000 0.000 0.208 7 L C 2.424 179.356 176.870 0.104 0.000 1.073 7 L CA 1.987 56.929 54.840 0.170 0.000 0.745 7 L CB -0.806 41.355 42.059 0.170 0.000 0.894 7 L HN 0.209 nan 8.230 nan 0.000 0.432 8 E N 0.571 120.829 120.200 0.098 0.000 2.058 8 E HA -0.311 4.039 4.350 -0.000 0.000 0.194 8 E C 2.166 178.775 176.600 0.015 0.000 0.997 8 E CA 1.623 58.059 56.400 0.059 0.000 0.801 8 E CB -0.010 29.731 29.700 0.067 0.000 0.746 8 E HN 0.482 nan 8.360 nan 0.000 0.450 9 E N 0.187 120.369 120.200 -0.029 0.000 2.085 9 E HA -0.218 4.132 4.350 -0.000 0.000 0.194 9 E C 2.218 178.765 176.600 -0.089 0.000 0.994 9 E CA 1.098 57.442 56.400 -0.094 0.000 0.801 9 E CB -0.100 29.467 29.700 -0.221 0.000 0.743 9 E HN 0.327 nan 8.360 nan 0.000 0.453 10 L N 0.598 121.774 121.223 -0.080 0.000 2.046 10 L HA -0.245 4.095 4.340 -0.000 0.000 0.208 10 L C 2.701 179.579 176.870 0.013 0.000 1.077 10 L CA 1.087 55.908 54.840 -0.032 0.000 0.747 10 L CB -0.364 41.709 42.059 0.023 0.000 0.896 10 L HN 0.261 nan 8.230 nan 0.000 0.432 11 Q N -0.039 119.782 119.800 0.034 0.000 2.173 11 Q HA -0.265 4.075 4.340 -0.000 0.000 0.208 11 Q C 2.190 178.210 176.000 0.033 0.000 0.989 11 Q CA 1.603 57.437 55.803 0.052 0.000 0.872 11 Q CB -0.445 28.335 28.738 0.070 0.000 0.909 11 Q HN 0.557 nan 8.270 nan 0.000 0.420 12 R N 0.904 121.408 120.500 0.007 0.000 2.103 12 R HA -0.142 4.197 4.340 -0.000 0.000 0.242 12 R C 2.383 178.685 176.300 0.003 0.000 1.142 12 R CA 1.484 57.581 56.100 -0.005 0.000 0.960 12 R CB -0.245 30.044 30.300 -0.019 0.000 0.858 12 R HN 0.322 nan 8.270 nan 0.000 0.439 13 K N 0.969 121.372 120.400 0.006 0.000 1.991 13 K HA -0.158 4.162 4.320 -0.000 0.000 0.212 13 K C 1.857 178.475 176.600 0.029 0.000 1.049 13 K CA 0.910 57.204 56.287 0.011 0.000 0.932 13 K CB -0.300 32.198 32.500 -0.003 0.000 0.717 13 K HN -0.029 nan 8.250 nan 0.000 0.441 14 K N 2.156 122.584 120.400 0.046 0.000 2.641 14 K HA -0.193 4.127 4.320 -0.000 0.000 0.195 14 K C 0.970 177.603 176.600 0.055 0.000 1.041 14 K CA 1.069 57.390 56.287 0.057 0.000 0.937 14 K CB -0.163 32.386 32.500 0.081 0.000 0.779 14 K HN 0.326 nan 8.250 nan 0.000 0.492 15 Q N -0.034 119.795 119.800 0.048 0.000 2.466 15 Q HA 0.031 4.371 4.340 -0.000 0.000 0.210 15 Q C -0.422 175.604 176.000 0.044 0.000 0.961 15 Q CA 0.191 56.021 55.803 0.046 0.000 0.953 15 Q CB 0.377 29.139 28.738 0.040 0.000 1.011 15 Q HN 0.063 nan 8.270 nan 0.000 0.516 16 S N 0.998 116.724 115.700 0.044 0.000 2.733 16 S HA 0.016 4.486 4.470 -0.000 0.000 0.294 16 S C 0.316 174.944 174.600 0.046 0.000 1.149 16 S CA -0.775 57.449 58.200 0.040 0.000 1.034 16 S CB 1.429 64.645 63.200 0.027 0.000 1.015 16 S HN 0.356 nan 8.310 nan 0.000 0.486 17 D N 3.379 123.811 120.400 0.053 0.000 2.172 17 D HA -0.160 4.480 4.640 -0.000 0.000 0.196 17 D C 1.560 177.919 176.300 0.099 0.000 0.999 17 D CA 1.533 55.576 54.000 0.072 0.000 0.856 17 D CB -0.302 40.536 40.800 0.063 0.000 0.934 17 D HN 0.352 nan 8.370 nan 0.000 0.453 18 V N 0.627 120.595 119.914 0.091 0.000 2.307 18 V HA -0.199 3.921 4.120 -0.000 0.000 0.245 18 V C 2.804 178.990 176.094 0.153 0.000 1.045 18 V CA 1.461 63.830 62.300 0.115 0.000 1.024 18 V CB -0.832 31.049 31.823 0.096 0.000 0.651 18 V HN 0.160 nan 8.190 nan 0.000 0.449 19 L N 0.419 121.709 121.223 0.111 0.000 2.012 19 L HA -0.186 4.154 4.340 -0.000 0.000 0.210 19 L C 2.613 179.532 176.870 0.081 0.000 1.073 19 L CA 2.181 57.078 54.840 0.096 0.000 0.748 19 L CB -0.637 41.465 42.059 0.071 0.000 0.891 19 L HN 0.243 nan 8.230 nan 0.000 0.431 20 R N -0.607 119.940 120.500 0.078 0.000 2.083 20 R HA -0.261 4.079 4.340 -0.000 0.000 0.237 20 R C 2.280 178.602 176.300 0.036 0.000 1.137 20 R CA 2.240 58.373 56.100 0.054 0.000 0.951 20 R CB -1.254 29.085 30.300 0.065 0.000 0.851 20 R HN 0.521 nan 8.270 nan 0.000 0.434 21 F N 0.095 120.040 119.950 -0.008 0.000 2.126 21 F HA -0.169 4.358 4.527 0.000 0.000 0.299 21 F C 1.812 177.570 175.800 -0.071 0.000 1.096 21 F CA 1.643 59.625 58.000 -0.031 0.000 1.255 21 F CB -0.458 38.521 39.000 -0.034 0.000 0.997 21 F HN 0.105 nan 8.300 nan 0.000 0.479 22 L N 0.245 121.335 121.223 -0.221 0.000 1.994 22 L HA -0.246 4.094 4.340 -0.000 0.000 0.208 22 L C 2.738 179.343 176.870 -0.442 0.000 1.071 22 L CA 1.460 56.089 54.840 -0.352 0.000 0.745 22 L CB -0.612 41.473 42.059 0.043 0.000 0.892 22 L HN 0.255 nan 8.230 nan 0.000 0.431 23 Q N -0.411 119.240 119.800 -0.248 0.000 2.096 23 Q HA -0.212 4.128 4.340 -0.000 0.000 0.204 23 Q C 2.245 178.060 176.000 -0.309 0.000 0.982 23 Q CA 1.231 56.892 55.803 -0.237 0.000 0.850 23 Q CB -0.413 28.275 28.738 -0.083 0.000 0.901 23 Q HN 0.463 nan 8.270 nan 0.000 0.422 24 R N 0.529 120.866 120.500 -0.271 0.000 2.081 24 R HA -0.098 4.242 4.340 -0.000 0.000 0.235 24 R C 2.471 178.644 176.300 -0.212 0.000 1.131 24 R CA 1.518 57.519 56.100 -0.166 0.000 0.960 24 R CB -0.922 29.326 30.300 -0.085 0.000 0.856 24 R HN 0.336 nan 8.270 nan 0.000 0.436 25 V N -0.946 118.575 119.914 -0.655 0.000 2.407 25 V HA -0.150 3.970 4.120 -0.000 0.000 0.248 25 V C 2.254 177.832 176.094 -0.861 0.000 1.055 25 V CA 1.463 63.092 62.300 -1.118 0.000 1.049 25 V CB -0.675 30.349 31.823 -1.332 0.000 0.662 25 V HN 0.148 nan 8.190 nan 0.000 0.455 26 R N -0.008 120.075 120.500 -0.695 0.000 2.148 26 R HA 0.019 4.359 4.340 -0.000 0.000 0.227 26 R C 2.292 177.878 176.300 -1.190 0.000 1.103 26 R CA 1.147 56.743 56.100 -0.841 0.000 0.983 26 R CB -0.409 29.407 30.300 -0.808 0.000 0.874 26 R HN 0.487 nan 8.270 nan 0.000 0.451 27 V N -0.208 119.276 119.914 -0.717 0.000 2.407 27 V HA -0.245 3.875 4.120 -0.000 0.000 0.248 27 V C 1.701 177.709 176.094 -0.143 0.000 1.055 27 V CA 1.579 63.621 62.300 -0.431 0.000 1.049 27 V CB -0.429 31.332 31.823 -0.104 0.000 0.662 27 V HN 0.416 nan 8.190 nan 0.000 0.455 28 W N 0.525 121.631 121.300 -0.323 0.000 2.358 28 W HA -0.093 4.567 4.660 0.000 0.000 0.303 28 W C 2.478 178.899 176.519 -0.164 0.000 1.208 28 W CA 0.903 58.133 57.345 -0.193 0.000 1.274 28 W CB -1.179 28.178 29.460 -0.172 0.000 1.138 28 W HN 0.320 nan 8.180 nan 0.000 0.515 29 E N -0.849 119.356 120.200 0.009 0.000 2.072 29 E HA -0.212 4.138 4.350 -0.000 0.000 0.191 29 E C 2.061 178.679 176.600 0.030 0.000 0.985 29 E CA 1.375 57.760 56.400 -0.026 0.000 0.801 29 E CB -0.578 29.056 29.700 -0.109 0.000 0.750 29 E HN 0.228 nan 8.360 nan 0.000 0.452 30 Y N 1.079 121.271 120.300 -0.179 0.000 2.181 30 Y HA -0.117 4.433 4.550 -0.000 0.000 0.288 30 Y C 2.285 178.141 175.900 -0.075 0.000 1.146 30 Y CA 0.835 58.781 58.100 -0.257 0.000 1.164 30 Y CB -0.660 37.390 38.460 -0.682 0.000 0.982 30 Y HN -0.017 nan 8.280 nan 0.000 0.515 31 R N -0.009 120.575 120.500 0.140 0.000 2.096 31 R HA -0.175 4.165 4.340 -0.000 0.000 0.235 31 R C 2.182 178.523 176.300 0.069 0.000 1.127 31 R CA 1.463 57.634 56.100 0.119 0.000 0.968 31 R CB -0.372 29.996 30.300 0.113 0.000 0.861 31 R HN 0.488 nan 8.270 nan 0.000 0.440 32 Q N 1.152 120.984 119.800 0.053 0.000 2.079 32 Q HA -0.107 4.233 4.340 -0.000 0.000 0.200 32 Q C 0.517 176.529 176.000 0.020 0.000 0.974 32 Q CA 1.145 56.969 55.803 0.035 0.000 0.840 32 Q CB -0.052 28.707 28.738 0.035 0.000 0.898 32 Q HN 0.323 nan 8.270 nan 0.000 0.430 33 K N 1.411 121.813 120.400 0.004 0.000 2.219 33 K HA 0.109 4.429 4.320 -0.000 0.000 0.258 33 K C -0.550 176.037 176.600 -0.022 0.000 1.008 33 K CA -0.286 55.987 56.287 -0.022 0.000 0.928 33 K CB 0.557 32.989 32.500 -0.114 0.000 0.983 33 K HN -0.011 nan 8.250 nan 0.000 0.484 34 N N 0.072 118.764 118.700 -0.013 0.000 2.322 34 N HA -0.018 4.722 4.740 -0.000 0.000 0.270 34 N C 1.007 176.498 175.510 -0.032 0.000 1.286 34 N CA -0.706 52.335 53.050 -0.015 0.000 0.948 34 N CB 0.524 39.007 38.487 -0.007 0.000 1.164 34 N HN 0.286 nan 8.380 nan 0.000 0.551 35 V N -0.001 119.898 119.914 -0.025 0.000 2.626 35 V HA -0.069 4.051 4.120 -0.000 0.000 0.252 35 V C 0.863 176.968 176.094 0.020 0.000 1.067 35 V CA 1.099 63.385 62.300 -0.023 0.000 1.081 35 V CB -0.639 31.183 31.823 -0.001 0.000 0.686 35 V HN 0.541 nan 8.190 nan 0.000 0.468 36 I N 0.488 121.053 120.570 -0.008 0.000 2.339 36 I HA 0.421 4.591 4.170 -0.000 0.000 0.290 36 I C -0.601 175.402 176.117 -0.190 0.000 0.994 36 I CA -0.413 60.817 61.300 -0.116 0.000 1.191 36 I CB 0.974 38.920 38.000 -0.089 0.000 1.343 36 I HN 0.210 nan 8.210 nan 0.000 0.458 37 H N 8.000 126.772 119.070 -0.497 0.000 3.108 37 H HA 0.363 4.919 4.556 -0.000 0.000 0.329 37 H C -1.421 173.564 175.328 -0.572 0.000 0.978 37 H CA -0.869 54.943 56.048 -0.393 0.000 1.413 37 H CB 1.381 31.018 29.762 -0.208 0.000 1.670 37 H HN 0.677 nan 8.280 nan 0.000 0.512 38 R N 3.181 123.211 120.500 -0.784 0.000 2.410 38 R HA 0.627 4.967 4.340 -0.000 0.000 0.288 38 R C -1.202 174.761 176.300 -0.563 0.000 1.051 38 R CA -0.291 55.469 56.100 -0.567 0.000 1.021 38 R CB 1.101 31.197 30.300 -0.339 0.000 1.032 38 R HN 0.664 nan 8.270 nan 0.000 0.481 39 A N 2.076 124.710 122.820 -0.310 0.000 2.475 39 A HA 0.571 4.891 4.320 -0.000 0.000 0.301 39 A C 0.088 177.634 177.584 -0.063 0.000 1.059 39 A CA -0.212 51.692 52.037 -0.222 0.000 0.710 39 A CB 1.723 20.657 19.000 -0.110 0.000 1.288 39 A HN 0.811 nan 8.150 nan 0.000 0.408 40 A N 1.038 123.846 122.820 -0.021 0.000 1.968 40 A HA 0.186 4.505 4.320 -0.000 0.000 0.217 40 A C 1.123 178.744 177.584 0.062 0.000 1.169 40 A CA 0.992 53.050 52.037 0.034 0.000 0.638 40 A CB -0.040 18.982 19.000 0.036 0.000 0.812 40 A HN 0.606 nan 8.150 nan 0.000 0.446 41 R N -0.611 119.919 120.500 0.050 0.000 2.740 41 R HA 0.428 4.768 4.340 -0.000 0.000 0.282 41 R C -3.159 173.162 176.300 0.036 0.000 0.969 41 R CA -2.482 53.648 56.100 0.050 0.000 0.918 41 R CB 0.874 31.218 30.300 0.073 0.000 1.175 41 R HN 0.080 nan 8.270 nan 0.000 0.464 42 P HA 0.135 nan 4.420 nan 0.000 0.281 42 P C 0.096 177.483 177.300 0.145 0.000 1.286 42 P CA -0.171 62.974 63.100 0.075 0.000 0.772 42 P CB 0.628 32.263 31.700 -0.109 0.000 0.862 43 T N 2.416 117.089 114.554 0.200 0.000 3.025 43 T HA -0.099 4.251 4.350 -0.000 0.000 0.270 43 T C 1.111 175.931 174.700 0.199 0.000 1.126 43 T CA 1.011 63.221 62.100 0.183 0.000 1.105 43 T CB -0.350 68.626 68.868 0.180 0.000 0.884 43 T HN 0.457 nan 8.240 nan 0.000 0.522 44 R N 1.117 121.764 120.500 0.245 0.000 3.192 44 R HA 0.119 4.459 4.340 -0.000 0.000 0.264 44 R C -1.716 174.602 176.300 0.031 0.000 1.464 44 R CA -1.068 55.103 56.100 0.120 0.000 1.309 44 R CB -0.484 29.856 30.300 0.067 0.000 1.283 44 R HN 0.337 nan 8.270 nan 0.000 0.584 45 P HA -0.244 nan 4.420 nan 0.000 0.216 45 P C 0.774 178.186 177.300 0.187 0.000 1.150 45 P CA 1.426 64.656 63.100 0.217 0.000 0.843 45 P CB 0.032 31.921 31.700 0.314 0.000 0.787 46 D N 0.215 120.723 120.400 0.179 0.000 2.088 46 D HA -0.227 4.412 4.640 -0.000 0.000 0.191 46 D C 1.852 178.124 176.300 -0.047 0.000 0.992 46 D CA 1.466 55.521 54.000 0.092 0.000 0.831 46 D CB -0.664 40.220 40.800 0.140 0.000 0.973 46 D HN 0.038 nan 8.370 nan 0.000 0.447 47 K N 1.581 121.928 120.400 -0.088 0.000 2.057 47 K HA -0.013 4.307 4.320 -0.000 0.000 0.207 47 K C 2.192 178.660 176.600 -0.221 0.000 1.049 47 K CA 1.825 58.010 56.287 -0.169 0.000 0.931 47 K CB -0.878 31.470 32.500 -0.254 0.000 0.714 47 K HN 0.186 nan 8.250 nan 0.000 0.440 48 A N 0.763 123.409 122.820 -0.290 0.000 1.908 48 A HA -0.192 4.128 4.320 -0.000 0.000 0.218 48 A C 2.305 179.951 177.584 0.103 0.000 1.181 48 A CA 1.941 53.898 52.037 -0.133 0.000 0.627 48 A CB -0.597 18.312 19.000 -0.152 0.000 0.818 48 A HN 0.404 nan 8.150 nan 0.000 0.445 49 R N -0.248 120.286 120.500 0.058 0.000 2.073 49 R HA -0.160 4.180 4.340 -0.000 0.000 0.234 49 R C 2.498 178.785 176.300 -0.022 0.000 1.134 49 R CA 1.601 57.695 56.100 -0.011 0.000 0.952 49 R CB -0.210 29.950 30.300 -0.233 0.000 0.850 49 R HN 0.584 nan 8.270 nan 0.000 0.433 50 R N 0.809 121.283 120.500 -0.044 0.000 2.096 50 R HA -0.128 4.212 4.340 -0.000 0.000 0.235 50 R C 2.097 178.432 176.300 0.058 0.000 1.127 50 R CA 1.093 57.186 56.100 -0.012 0.000 0.968 50 R CB -1.168 29.117 30.300 -0.025 0.000 0.861 50 R HN 0.331 nan 8.270 nan 0.000 0.440 51 L N 1.752 123.024 121.223 0.080 0.000 2.683 51 L HA -0.094 4.246 4.340 -0.000 0.000 0.236 51 L C 1.447 178.479 176.870 0.271 0.000 1.179 51 L CA 1.010 55.947 54.840 0.163 0.000 0.822 51 L CB -1.322 40.825 42.059 0.147 0.000 0.952 51 L HN 0.471 nan 8.230 nan 0.000 0.455 52 G N -0.360 108.590 108.800 0.251 0.000 2.362 52 G HA2 -0.393 3.567 3.960 -0.000 0.000 0.308 52 G HA3 -0.393 3.567 3.960 -0.000 0.000 0.308 52 G C 0.400 175.486 174.900 0.310 0.000 0.986 52 G CA 0.678 45.941 45.100 0.273 0.000 0.739 52 G HN 0.560 nan 8.290 nan 0.000 0.517 53 Y N 1.150 121.542 120.300 0.153 0.000 2.887 53 Y HA 0.274 4.824 4.550 0.000 0.000 0.350 53 Y C 0.544 176.277 175.900 -0.279 0.000 1.294 53 Y CA 0.220 58.210 58.100 -0.184 0.000 1.622 53 Y CB 0.091 38.480 38.460 -0.118 0.000 1.201 53 Y HN 0.324 nan 8.280 nan 0.000 0.546 54 K N 5.078 125.025 120.400 -0.755 0.000 2.422 54 K HA 0.760 5.080 4.320 -0.000 0.000 0.251 54 K C -0.957 175.106 176.600 -0.896 0.000 0.933 54 K CA -0.870 54.913 56.287 -0.839 0.000 0.798 54 K CB 1.815 33.989 32.500 -0.543 0.000 1.238 54 K HN 0.671 nan 8.250 nan 0.000 0.428 55 A N 2.946 125.313 122.820 -0.754 0.000 2.409 55 A HA 0.397 4.717 4.320 -0.000 0.000 0.267 55 A C -0.308 177.185 177.584 -0.151 0.000 1.127 55 A CA 0.459 52.301 52.037 -0.325 0.000 0.795 55 A CB -0.016 18.896 19.000 -0.146 0.000 1.061 55 A HN 0.760 nan 8.150 nan 0.000 0.502 56 K N 1.971 122.372 120.400 0.002 0.000 0.000 56 K HA 0.157 4.477 4.320 -0.000 0.000 0.000 56 K C -1.110 175.580 176.600 0.149 0.000 0.000 56 K CA -0.598 55.724 56.287 0.058 0.000 0.000 56 K CB 0.687 33.226 32.500 0.066 0.000 0.000 56 K HN 0.801 nan 8.250 nan 0.000 0.000 57 Q N 0.481 120.347 119.800 0.109 0.000 2.392 57 Q HA 0.278 4.618 4.340 -0.000 0.000 0.262 57 Q C 0.731 176.789 176.000 0.098 0.000 1.003 57 Q CA 1.424 57.268 55.803 0.069 0.000 0.888 57 Q CB 0.888 29.613 28.738 -0.022 0.000 1.260 57 Q HN 0.942 nan 8.270 nan 0.000 0.435 58 G N 1.575 110.405 108.800 0.050 0.000 2.234 58 G HA2 -0.296 3.664 3.960 -0.000 0.000 0.235 58 G HA3 -0.296 3.664 3.960 -0.000 0.000 0.235 58 G C -0.274 174.655 174.900 0.049 0.000 0.997 58 G CA -0.291 44.819 45.100 0.016 0.000 0.623 58 G HN 0.548 nan 8.290 nan 0.000 0.514 59 F N 2.329 122.288 119.950 0.016 0.000 2.412 59 F HA 0.572 5.099 4.527 0.000 0.000 0.348 59 F C 0.688 176.522 175.800 0.056 0.000 1.102 59 F CA -0.010 58.017 58.000 0.045 0.000 1.196 59 F CB 1.440 40.542 39.000 0.171 0.000 1.144 59 F HN 0.542 nan 8.300 nan 0.000 0.541 60 V N 3.951 123.737 119.914 -0.213 0.000 3.078 60 V HA 0.739 4.859 4.120 -0.000 0.000 0.311 60 V C -1.039 175.005 176.094 -0.083 0.000 1.138 60 V CA -1.025 61.262 62.300 -0.022 0.000 1.007 60 V CB 1.896 33.702 31.823 -0.029 0.000 1.045 60 V HN 0.598 nan 8.190 nan 0.000 0.432 61 I N 2.892 123.507 120.570 0.075 0.000 2.569 61 I HA 0.754 4.924 4.170 -0.000 0.000 0.296 61 I C -0.998 175.184 176.117 0.108 0.000 1.028 61 I CA -0.466 60.887 61.300 0.087 0.000 1.082 61 I CB 1.993 40.060 38.000 0.110 0.000 1.264 61 I HN 0.840 nan 8.210 nan 0.000 0.429 62 Y N 4.473 124.727 120.300 -0.078 0.000 2.544 62 Y HA 0.612 5.162 4.550 -0.000 0.000 0.342 62 Y C -1.083 174.774 175.900 -0.071 0.000 1.062 62 Y CA -1.006 57.043 58.100 -0.085 0.000 1.023 62 Y CB 1.702 40.102 38.460 -0.101 0.000 1.308 62 Y HN 0.535 nan 8.280 nan 0.000 0.457 63 R N 4.138 124.773 120.500 0.225 0.000 2.445 63 R HA 0.761 5.101 4.340 -0.000 0.000 0.308 63 R C -2.022 174.379 176.300 0.168 0.000 0.961 63 R CA -0.819 55.351 56.100 0.117 0.000 0.862 63 R CB 1.763 32.069 30.300 0.009 0.000 1.144 63 R HN 0.588 nan 8.270 nan 0.000 0.447 64 V N 4.375 124.357 119.914 0.114 0.000 2.735 64 V HA 0.586 4.706 4.120 -0.000 0.000 0.310 64 V C -1.272 174.808 176.094 -0.024 0.000 1.061 64 V CA -0.898 61.459 62.300 0.095 0.000 0.913 64 V CB 1.955 33.844 31.823 0.109 0.000 1.005 64 V HN 0.848 nan 8.190 nan 0.000 0.428 65 R N 4.619 125.031 120.500 -0.146 0.000 2.393 65 R HA 0.791 5.131 4.340 -0.000 0.000 0.315 65 R C -2.037 174.127 176.300 -0.227 0.000 0.952 65 R CA -0.379 55.460 56.100 -0.436 0.000 0.842 65 R CB 1.876 31.795 30.300 -0.634 0.000 1.163 65 R HN 0.631 nan 8.270 nan 0.000 0.450 66 V N 5.156 125.008 119.914 -0.103 0.000 2.680 66 V HA 0.456 4.576 4.120 -0.000 0.000 0.309 66 V C -0.149 176.060 176.094 0.191 0.000 1.052 66 V CA -1.013 61.331 62.300 0.073 0.000 0.908 66 V CB 1.855 33.710 31.823 0.053 0.000 1.001 66 V HN 0.851 nan 8.190 nan 0.000 0.431 67 R N 3.707 124.305 120.500 0.163 0.000 2.641 67 R HA 0.551 4.891 4.340 -0.000 0.000 0.269 67 R C -0.447 175.843 176.300 -0.016 0.000 1.074 67 R CA -0.495 55.593 56.100 -0.020 0.000 1.133 67 R CB 0.856 31.074 30.300 -0.137 0.000 1.029 67 R HN 0.574 nan 8.270 nan 0.000 0.488 68 R N 0.787 121.236 120.500 -0.084 0.000 2.393 68 R HA 0.567 4.907 4.340 -0.000 0.000 0.310 68 R C -0.168 176.115 176.300 -0.029 0.000 0.968 68 R CA -0.014 56.066 56.100 -0.035 0.000 0.867 68 R CB 2.034 32.303 30.300 -0.051 0.000 1.124 68 R HN 0.986 nan 8.270 nan 0.000 0.450 69 G N 1.627 110.437 108.800 0.017 0.000 2.491 69 G HA2 -0.098 3.862 3.960 -0.000 0.000 0.183 69 G HA3 -0.098 3.862 3.960 -0.000 0.000 0.183 69 G C -0.829 174.086 174.900 0.025 0.000 1.221 69 G CA -0.511 44.593 45.100 0.007 0.000 0.996 69 G HN 0.476 nan 8.290 nan 0.000 0.474 70 N N -0.196 118.493 118.700 -0.018 0.000 2.137 70 N HA 0.510 5.250 4.740 -0.000 0.000 0.170 70 N C 0.232 175.612 175.510 -0.216 0.000 1.308 70 N CA 0.039 53.041 53.050 -0.081 0.000 1.065 70 N CB 0.351 38.784 38.487 -0.090 0.000 1.282 70 N HN 0.616 nan 8.380 nan 0.000 0.393 71 R N 0.237 120.568 120.500 -0.283 0.000 2.707 71 R HA 0.423 4.763 4.340 -0.000 0.000 0.272 71 R C -1.631 174.553 176.300 -0.193 0.000 1.011 71 R CA -0.395 55.448 56.100 -0.428 0.000 0.893 71 R CB 1.370 31.264 30.300 -0.677 0.000 1.233 71 R HN 0.170 nan 8.270 nan 0.000 0.464 72 K N 1.716 122.048 120.400 -0.114 0.000 2.468 72 K HA 0.445 4.765 4.320 -0.000 0.000 0.252 72 K C -1.059 175.520 176.600 -0.035 0.000 0.932 72 K CA -0.746 55.506 56.287 -0.059 0.000 0.794 72 K CB 2.286 34.768 32.500 -0.029 0.000 1.241 72 K HN 0.424 nan 8.250 nan 0.000 0.428 73 R N 2.715 123.196 120.500 -0.033 0.000 2.686 73 R HA 0.572 4.912 4.340 -0.000 0.000 0.286 73 R C -2.681 173.611 176.300 -0.013 0.000 0.969 73 R CA -1.860 54.228 56.100 -0.020 0.000 0.898 73 R CB 1.577 31.857 30.300 -0.033 0.000 1.183 73 R HN 0.400 nan 8.270 nan 0.000 0.456 74 P HA 0.313 nan 4.420 nan 0.000 0.296 74 P C -1.413 175.878 177.300 -0.014 0.000 1.306 74 P CA -0.561 62.534 63.100 -0.009 0.000 0.818 74 P CB 1.684 33.384 31.700 -0.001 0.000 0.969 75 V N 5.791 125.688 119.914 -0.027 0.000 2.532 75 V HA 0.298 4.418 4.120 -0.000 0.000 0.294 75 V C -2.292 173.776 176.094 -0.043 0.000 1.036 75 V CA -1.594 60.686 62.300 -0.034 0.000 0.876 75 V CB 2.003 33.803 31.823 -0.038 0.000 1.012 75 V HN 0.486 nan 8.190 nan 0.000 0.432 76 P HA 0.238 nan 4.420 nan 0.000 0.272 76 P C -0.390 176.880 177.300 -0.050 0.000 1.230 76 P CA -0.329 62.746 63.100 -0.042 0.000 0.788 76 P CB 0.296 31.977 31.700 -0.032 0.000 0.949 77 K N 1.121 121.488 120.400 -0.054 0.000 4.387 77 K HA -0.055 4.265 4.320 -0.000 0.000 0.290 77 K C 0.029 176.578 176.600 -0.085 0.000 0.936 77 K CA 1.141 57.392 56.287 -0.060 0.000 0.890 77 K CB -2.055 30.418 32.500 -0.045 0.000 1.617 77 K HN 0.929 nan 8.250 nan 0.000 0.437 78 G N 0.329 109.058 108.800 -0.119 0.000 2.587 78 G HA2 0.316 4.276 3.960 -0.000 0.000 0.216 78 G HA3 0.316 4.276 3.960 -0.000 0.000 0.216 78 G C -0.150 174.624 174.900 -0.211 0.000 1.124 78 G CA -0.225 44.758 45.100 -0.194 0.000 0.858 78 G HN 0.931 nan 8.290 nan 0.000 0.523 79 A N 1.058 123.771 122.820 -0.179 0.000 2.363 79 A HA 0.840 5.160 4.320 -0.000 0.000 0.270 79 A C 1.058 178.554 177.584 -0.146 0.000 1.121 79 A CA 0.518 52.481 52.037 -0.123 0.000 0.800 79 A CB 0.355 19.314 19.000 -0.067 0.000 1.052 79 A HN 1.869 nan 8.150 nan 0.000 0.493 80 T N 0.211 114.728 114.554 -0.061 0.000 2.870 80 T HA 0.330 4.680 4.350 -0.000 0.000 0.300 80 T C -0.103 174.693 174.700 0.161 0.000 0.989 80 T CA -0.009 62.111 62.100 0.033 0.000 1.139 80 T CB -0.209 68.706 68.868 0.079 0.000 0.920 80 T HN 0.905 nan 8.240 nan 0.000 0.537 81 Y N 0.491 120.788 120.300 -0.004 0.000 3.168 81 Y HA -0.034 4.516 4.550 -0.001 0.000 0.207 81 Y C 0.955 176.854 175.900 -0.003 0.000 1.280 81 Y CA 1.094 59.192 58.100 -0.003 0.000 1.235 81 Y CB -2.014 36.444 38.460 -0.003 0.000 1.370 81 Y HN 1.413 nan 8.280 nan 0.000 0.537 82 G N -1.101 107.769 108.800 0.116 0.000 2.322 82 G HA2 0.467 4.427 3.960 -0.000 0.000 0.295 82 G HA3 0.467 4.427 3.960 -0.000 0.000 0.295 82 G C -0.925 174.000 174.900 0.042 0.000 1.369 82 G CA -0.831 44.302 45.100 0.056 0.000 0.821 82 G HN 0.242 nan 8.290 nan 0.000 0.536 83 K N -0.218 120.197 120.400 0.024 0.000 2.098 83 K HA 0.520 4.840 4.320 -0.000 0.000 0.257 83 K C -2.050 174.560 176.600 0.017 0.000 0.999 83 K CA -1.391 54.907 56.287 0.017 0.000 0.924 83 K CB 1.900 34.406 32.500 0.010 0.000 1.028 83 K HN 0.041 nan 8.250 nan 0.000 0.466 84 P HA -0.202 nan 4.420 nan 0.000 0.220 84 P C 1.265 178.568 177.300 0.006 0.000 1.144 84 P CA 1.254 64.360 63.100 0.009 0.000 0.800 84 P CB 0.127 31.832 31.700 0.007 0.000 0.772 85 T N -0.499 114.058 114.554 0.006 0.000 2.708 85 T HA -0.175 4.175 4.350 -0.000 0.000 0.266 85 T C 1.820 176.523 174.700 0.003 0.000 1.037 85 T CA 1.697 63.799 62.100 0.004 0.000 1.146 85 T CB -0.975 67.895 68.868 0.004 0.000 0.865 85 T HN 0.183 nan 8.240 nan 0.000 0.435 86 N N 0.521 119.226 118.700 0.007 0.000 2.094 86 N HA -0.153 4.587 4.740 -0.000 0.000 0.191 86 N C 0.882 176.395 175.510 0.005 0.000 1.023 86 N CA 0.896 53.952 53.050 0.009 0.000 0.857 86 N CB -0.622 37.875 38.487 0.017 0.000 1.013 86 N HN 0.458 nan 8.380 nan 0.000 0.426 87 Q N 0.981 120.784 119.800 0.005 0.000 2.263 87 Q HA 0.282 4.622 4.340 -0.000 0.000 0.289 87 Q C -0.423 175.571 176.000 -0.010 0.000 1.061 87 Q CA 0.750 56.553 55.803 0.000 0.000 0.927 87 Q CB 0.595 29.335 28.738 0.003 0.000 1.154 87 Q HN 0.563 nan 8.270 nan 0.000 0.378 88 G N 1.263 110.053 108.800 -0.017 0.000 2.657 88 G HA2 0.362 4.322 3.960 -0.000 0.000 0.303 88 G HA3 0.362 4.322 3.960 -0.000 0.000 0.303 88 G C -0.420 174.459 174.900 -0.036 0.000 1.457 88 G CA -0.595 44.488 45.100 -0.028 0.000 0.982 88 G HN 0.434 nan 8.290 nan 0.000 0.583 89 V N 2.045 121.935 119.914 -0.041 0.000 2.988 89 V HA 0.131 4.251 4.120 -0.000 0.000 0.223 89 V C 2.087 178.139 176.094 -0.070 0.000 1.144 89 V CA 0.969 63.239 62.300 -0.050 0.000 1.242 89 V CB -0.069 31.729 31.823 -0.041 0.000 1.073 89 V HN 0.540 nan 8.190 nan 0.000 0.508 90 N N -0.279 118.385 118.700 -0.061 0.000 2.415 90 N HA -0.030 4.710 4.740 -0.000 0.000 0.176 90 N C 1.678 177.146 175.510 -0.069 0.000 1.042 90 N CA 0.355 53.364 53.050 -0.068 0.000 0.902 90 N CB -0.021 38.436 38.487 -0.049 0.000 0.986 90 N HN 0.346 nan 8.380 nan 0.000 0.447 91 E N 0.637 120.804 120.200 -0.055 0.000 2.070 91 E HA -0.124 4.226 4.350 -0.000 0.000 0.197 91 E C 0.479 177.044 176.600 -0.058 0.000 1.004 91 E CA 0.699 57.071 56.400 -0.047 0.000 0.805 91 E CB -0.394 29.284 29.700 -0.036 0.000 0.744 91 E HN 0.377 nan 8.360 nan 0.000 0.451 92 L N 1.378 122.556 121.223 -0.075 0.000 2.452 92 L HA 0.107 4.447 4.340 -0.000 0.000 0.267 92 L C 0.782 177.561 176.870 -0.152 0.000 1.188 92 L CA 0.073 54.855 54.840 -0.095 0.000 0.821 92 L CB 0.296 42.300 42.059 -0.091 0.000 1.102 92 L HN -0.163 nan 8.230 nan 0.000 0.470 93 K N 0.868 121.177 120.400 -0.151 0.000 2.400 93 K HA 0.418 4.738 4.320 -0.000 0.000 0.246 93 K C -1.133 175.330 176.600 -0.228 0.000 0.995 93 K CA -1.011 55.162 56.287 -0.189 0.000 0.840 93 K CB 1.551 34.011 32.500 -0.067 0.000 1.293 93 K HN 0.147 nan 8.250 nan 0.000 0.445 94 Y N 1.971 122.271 120.300 -0.000 0.000 2.511 94 Y HA -0.066 4.484 4.550 0.000 0.000 0.332 94 Y C 1.831 177.733 175.900 0.004 0.000 1.177 94 Y CA 0.400 58.499 58.100 -0.003 0.000 1.422 94 Y CB 0.443 38.898 38.460 -0.008 0.000 1.271 94 Y HN 0.555 nan 8.280 nan 0.000 0.550 95 Q N 1.398 121.281 119.800 0.140 0.000 2.124 95 Q HA -0.069 4.271 4.340 -0.000 0.000 0.202 95 Q C 0.421 176.483 176.000 0.104 0.000 0.977 95 Q CA 1.098 56.961 55.803 0.100 0.000 0.850 95 Q CB -0.002 28.774 28.738 0.063 0.000 0.901 95 Q HN 0.449 nan 8.270 nan 0.000 0.429 96 R N 0.992 121.560 120.500 0.114 0.000 2.641 96 R HA 0.254 4.594 4.340 -0.000 0.000 0.269 96 R C -0.081 176.248 176.300 0.049 0.000 1.074 96 R CA -0.064 56.065 56.100 0.048 0.000 1.133 96 R CB 0.875 31.163 30.300 -0.020 0.000 1.029 96 R HN 0.131 nan 8.270 nan 0.000 0.488 97 S N 1.552 117.258 115.700 0.011 0.000 2.614 97 S HA 0.064 4.533 4.470 -0.000 0.000 0.265 97 S C 1.403 175.951 174.600 -0.087 0.000 1.303 97 S CA -0.712 57.498 58.200 0.016 0.000 1.000 97 S CB 0.595 63.814 63.200 0.031 0.000 0.935 97 S HN 0.358 nan 8.310 nan 0.000 0.551 98 L N 1.342 122.523 121.223 -0.070 0.000 2.156 98 L HA 0.105 4.445 4.340 -0.000 0.000 0.208 98 L C 2.488 178.969 176.870 -0.648 0.000 1.095 98 L CA 1.452 56.182 54.840 -0.183 0.000 0.770 98 L CB -1.015 41.063 42.059 0.032 0.000 0.914 98 L HN 0.634 nan 8.230 nan 0.000 0.439 99 R N -0.244 119.824 120.500 -0.721 0.000 2.073 99 R HA -0.171 4.169 4.340 -0.000 0.000 0.234 99 R C 2.190 178.089 176.300 -0.668 0.000 1.134 99 R CA 1.526 56.930 56.100 -1.161 0.000 0.952 99 R CB -0.135 30.039 30.300 -0.210 0.000 0.850 99 R HN 0.325 nan 8.270 nan 0.000 0.433 100 A N 0.127 122.743 122.820 -0.339 0.000 1.930 100 A HA -0.139 4.181 4.320 -0.000 0.000 0.217 100 A C 2.182 179.623 177.584 -0.239 0.000 1.175 100 A CA 1.888 53.793 52.037 -0.220 0.000 0.627 100 A CB -0.921 18.003 19.000 -0.126 0.000 0.815 100 A HN 0.651 nan 8.150 nan 0.000 0.443 101 T N -1.662 112.722 114.554 -0.284 0.000 2.788 101 T HA -0.028 4.322 4.350 -0.000 0.000 0.268 101 T C 1.950 176.498 174.700 -0.255 0.000 1.044 101 T CA 1.687 63.628 62.100 -0.265 0.000 1.139 101 T CB -0.668 68.021 68.868 -0.297 0.000 0.867 101 T HN 0.568 nan 8.240 nan 0.000 0.454 102 A N 2.018 124.624 122.820 -0.357 0.000 1.933 102 A HA -0.115 4.205 4.320 -0.000 0.000 0.218 102 A C 2.351 179.801 177.584 -0.223 0.000 1.175 102 A CA 1.625 53.487 52.037 -0.292 0.000 0.628 102 A CB -0.645 18.105 19.000 -0.416 0.000 0.814 102 A HN 0.692 nan 8.150 nan 0.000 0.444 103 E N -0.317 119.738 120.200 -0.241 0.000 2.051 103 E HA -0.201 4.149 4.350 -0.000 0.000 0.192 103 E C 1.999 178.500 176.600 -0.165 0.000 0.991 103 E CA 1.309 57.597 56.400 -0.186 0.000 0.799 103 E CB -0.228 29.384 29.700 -0.147 0.000 0.748 103 E HN 0.729 nan 8.360 nan 0.000 0.449 104 E N 0.689 120.804 120.200 -0.142 0.000 2.110 104 E HA -0.161 4.189 4.350 -0.000 0.000 0.193 104 E C 2.182 178.724 176.600 -0.097 0.000 0.988 104 E CA 0.681 57.019 56.400 -0.103 0.000 0.804 104 E CB -0.012 29.632 29.700 -0.095 0.000 0.745 104 E HN 0.138 nan 8.360 nan 0.000 0.458 105 R N 0.211 120.646 120.500 -0.109 0.000 2.081 105 R HA -0.109 4.231 4.340 -0.000 0.000 0.235 105 R C 2.408 178.652 176.300 -0.092 0.000 1.131 105 R CA 1.050 57.102 56.100 -0.081 0.000 0.960 105 R CB -0.235 30.025 30.300 -0.067 0.000 0.856 105 R HN 0.043 nan 8.270 nan 0.000 0.436 106 V N -0.083 119.726 119.914 -0.174 0.000 2.323 106 V HA -0.124 3.996 4.120 -0.000 0.000 0.244 106 V C 2.339 178.223 176.094 -0.350 0.000 1.041 106 V CA 2.108 64.194 62.300 -0.357 0.000 1.025 106 V CB -0.773 30.732 31.823 -0.529 0.000 0.656 106 V HN 0.549 nan 8.190 nan 0.000 0.451 107 G N -0.630 108.016 108.800 -0.255 0.000 2.432 107 G HA2 -0.279 3.681 3.960 -0.000 0.000 0.219 107 G HA3 -0.279 3.681 3.960 -0.000 0.000 0.219 107 G C 1.727 176.562 174.900 -0.109 0.000 1.135 107 G CA 0.854 45.833 45.100 -0.202 0.000 0.767 107 G HN 0.411 nan 8.290 nan 0.000 0.550 108 R N 0.100 120.562 120.500 -0.063 0.000 2.075 108 R HA 0.017 4.357 4.340 -0.000 0.000 0.232 108 R C 2.788 179.088 176.300 -0.001 0.000 1.126 108 R CA 1.124 57.220 56.100 -0.007 0.000 0.963 108 R CB -0.158 30.136 30.300 -0.010 0.000 0.858 108 R HN 0.280 nan 8.270 nan 0.000 0.435 109 R N -0.333 120.164 120.500 -0.005 0.000 2.066 109 R HA 0.033 4.373 4.340 -0.000 0.000 0.232 109 R C 0.606 176.924 176.300 0.029 0.000 1.131 109 R CA 1.167 57.288 56.100 0.035 0.000 0.955 109 R CB -0.019 30.342 30.300 0.101 0.000 0.851 109 R HN 0.075 nan 8.270 nan 0.000 0.432 110 A N 0.613 123.425 122.820 -0.013 0.000 2.880 110 A HA 0.505 4.825 4.320 -0.000 0.000 0.328 110 A C 0.902 178.444 177.584 -0.070 0.000 1.440 110 A CA -0.096 51.921 52.037 -0.033 0.000 1.068 110 A CB 0.421 19.393 19.000 -0.047 0.000 1.163 110 A HN 0.362 nan 8.150 nan 0.000 0.510 111 A N 1.601 124.405 122.820 -0.026 0.000 1.972 111 A HA -0.186 4.134 4.320 -0.000 0.000 0.219 111 A C 1.895 179.457 177.584 -0.036 0.000 1.169 111 A CA 1.734 53.769 52.037 -0.004 0.000 0.635 111 A CB -0.503 18.516 19.000 0.032 0.000 0.810 111 A HN 0.828 nan 8.150 nan 0.000 0.446 112 N N -0.876 117.799 118.700 -0.042 0.000 2.396 112 N HA 0.007 4.747 4.740 -0.000 0.000 0.180 112 N C 0.293 175.753 175.510 -0.083 0.000 1.028 112 N CA 0.215 53.238 53.050 -0.045 0.000 0.893 112 N CB -0.023 38.442 38.487 -0.036 0.000 0.967 112 N HN 0.461 nan 8.380 nan 0.000 0.440 113 L N 0.500 121.649 121.223 -0.123 0.000 2.304 113 L HA 0.545 4.885 4.340 -0.000 0.000 0.268 113 L C -0.116 176.626 176.870 -0.215 0.000 1.010 113 L CA -0.964 53.775 54.840 -0.169 0.000 0.813 113 L CB 1.733 43.683 42.059 -0.182 0.000 1.315 113 L HN -0.044 nan 8.230 nan 0.000 0.445 114 R N -0.007 120.355 120.500 -0.231 0.000 2.621 114 R HA 0.519 4.859 4.340 -0.000 0.000 0.292 114 R C -1.276 174.887 176.300 -0.229 0.000 0.969 114 R CA -0.900 55.060 56.100 -0.233 0.000 0.887 114 R CB 2.500 32.687 30.300 -0.189 0.000 1.180 114 R HN 0.252 nan 8.270 nan 0.000 0.450 115 V N 4.543 124.339 119.914 -0.197 0.000 2.521 115 V HA -0.042 4.077 4.120 -0.000 0.000 0.286 115 V C 1.618 177.645 176.094 -0.111 0.000 1.034 115 V CA 0.057 62.254 62.300 -0.172 0.000 1.045 115 V CB 0.962 32.698 31.823 -0.145 0.000 0.974 115 V HN 0.712 nan 8.190 nan 0.000 0.480 116 L N 3.773 124.921 121.223 -0.126 0.000 2.044 116 L HA 0.110 4.450 4.340 -0.000 0.000 0.205 116 L C 0.637 177.565 176.870 0.096 0.000 1.075 116 L CA 1.708 56.540 54.840 -0.013 0.000 0.747 116 L CB -0.056 41.970 42.059 -0.054 0.000 0.903 116 L HN 0.737 nan 8.230 nan 0.000 0.435 117 N N -0.598 118.143 118.700 0.068 0.000 2.493 117 N HA 0.143 4.883 4.740 -0.000 0.000 0.279 117 N C -1.252 174.342 175.510 0.140 0.000 1.082 117 N CA -0.127 53.001 53.050 0.130 0.000 0.963 117 N CB 2.178 40.792 38.487 0.211 0.000 1.627 117 N HN -0.049 nan 8.380 nan 0.000 0.499 118 S N 1.029 116.841 115.700 0.186 0.000 2.605 118 S HA 0.603 5.073 4.470 -0.000 0.000 0.308 118 S C -0.947 173.890 174.600 0.395 0.000 1.113 118 S CA -0.857 57.477 58.200 0.223 0.000 1.049 118 S CB 0.558 63.835 63.200 0.130 0.000 1.001 118 S HN 0.466 nan 8.310 nan 0.000 0.480 119 Y N -0.763 119.694 120.300 0.262 0.000 2.328 119 Y HA 0.604 5.154 4.550 0.000 0.000 0.336 119 Y C -0.145 175.988 175.900 0.388 0.000 0.960 119 Y CA -1.688 56.597 58.100 0.309 0.000 1.134 119 Y CB 0.555 39.139 38.460 0.208 0.000 1.166 119 Y HN 0.724 nan 8.280 nan 0.000 0.464 120 W N 3.960 125.417 121.300 0.262 0.000 2.900 120 W HA -0.086 4.574 4.660 0.000 0.000 0.277 120 W C 1.625 178.054 176.519 -0.150 0.000 1.260 120 W CA 1.342 58.694 57.345 0.010 0.000 1.257 120 W CB -0.265 29.252 29.460 0.094 0.000 1.133 120 W HN 0.713 nan 8.180 nan 0.000 0.648 121 V N -2.495 117.478 119.914 0.098 0.000 2.871 121 V HA 0.024 4.144 4.120 -0.000 0.000 0.256 121 V C 0.683 176.875 176.094 0.162 0.000 1.082 121 V CA 1.238 63.654 62.300 0.193 0.000 1.105 121 V CB -0.306 31.620 31.823 0.172 0.000 0.713 121 V HN 0.112 nan 8.190 nan 0.000 0.473 122 N N 2.176 120.955 118.700 0.131 0.000 2.626 122 N HA 0.198 4.938 4.740 -0.000 0.000 0.242 122 N C 0.821 176.462 175.510 0.218 0.000 1.005 122 N CA 0.097 53.254 53.050 0.179 0.000 0.905 122 N CB 1.405 39.985 38.487 0.155 0.000 1.128 122 N HN 0.744 nan 8.380 nan 0.000 0.512 123 Q N 1.147 121.016 119.800 0.115 0.000 2.589 123 Q HA -0.284 4.056 4.340 -0.000 0.000 0.208 123 Q C 0.644 176.724 176.000 0.135 0.000 0.906 123 Q CA 1.471 57.331 55.803 0.095 0.000 1.026 123 Q CB -0.324 28.444 28.738 0.050 0.000 1.018 123 Q HN 0.531 nan 8.270 nan 0.000 0.630 124 D N 0.765 121.298 120.400 0.221 0.000 2.108 124 D HA -0.253 4.387 4.640 -0.000 0.000 0.190 124 D C 1.229 177.594 176.300 0.109 0.000 0.995 124 D CA 2.378 56.475 54.000 0.162 0.000 0.834 124 D CB -0.205 40.718 40.800 0.205 0.000 0.967 124 D HN 0.552 nan 8.370 nan 0.000 0.446 125 S N -2.305 113.457 115.700 0.103 0.000 5.659 125 S HA -0.064 4.406 4.470 -0.000 0.000 0.135 125 S C 1.580 176.188 174.600 0.014 0.000 1.128 125 S CA 0.407 58.637 58.200 0.049 0.000 1.392 125 S CB -0.076 63.144 63.200 0.033 0.000 1.926 125 S HN 0.330 nan 8.310 nan 0.000 0.537 126 T N 0.379 114.934 114.554 0.002 0.000 3.009 126 T HA 0.369 4.719 4.350 -0.000 0.000 0.258 126 T C -0.544 174.012 174.700 -0.240 0.000 1.063 126 T CA 0.640 62.648 62.100 -0.153 0.000 1.139 126 T CB -0.170 68.577 68.868 -0.201 0.000 0.890 126 T HN 0.376 nan 8.240 nan 0.000 0.471 127 Y N 0.951 121.238 120.300 -0.021 0.000 2.468 127 Y HA 0.639 5.190 4.550 0.000 0.000 0.342 127 Y C -0.083 175.698 175.900 -0.198 0.000 1.021 127 Y CA -1.408 56.600 58.100 -0.154 0.000 1.079 127 Y CB 1.702 40.023 38.460 -0.231 0.000 1.226 127 Y HN -0.150 nan 8.280 nan 0.000 0.460 128 K N 2.482 122.799 120.400 -0.138 0.000 2.307 128 K HA 0.455 4.775 4.320 -0.000 0.000 0.263 128 K C -1.952 174.191 176.600 -0.762 0.000 0.973 128 K CA -0.500 55.546 56.287 -0.402 0.000 0.846 128 K CB 0.648 32.946 32.500 -0.336 0.000 1.100 128 K HN 0.586 nan 8.250 nan 0.000 0.438 129 Y N 3.946 123.881 120.300 -0.610 0.000 2.331 129 Y HA 0.384 4.934 4.550 0.000 0.000 0.338 129 Y C -0.723 174.699 175.900 -0.796 0.000 0.976 129 Y CA -0.672 57.097 58.100 -0.551 0.000 1.137 129 Y CB 0.839 39.039 38.460 -0.434 0.000 1.172 129 Y HN 0.358 nan 8.280 nan 0.000 0.478 130 F N 1.358 121.238 119.950 -0.116 0.000 2.507 130 F HA 0.479 5.006 4.527 -0.000 0.000 0.325 130 F C -0.090 175.580 175.800 -0.217 0.000 1.116 130 F CA -1.232 56.682 58.000 -0.142 0.000 0.930 130 F CB 1.596 40.516 39.000 -0.133 0.000 1.146 130 F HN 0.337 nan 8.300 nan 0.000 0.447 131 E N 2.312 122.320 120.200 -0.320 0.000 2.145 131 E HA 0.574 4.924 4.350 -0.000 0.000 0.270 131 E C -1.276 174.996 176.600 -0.546 0.000 0.906 131 E CA -0.694 55.394 56.400 -0.520 0.000 0.761 131 E CB 2.500 31.660 29.700 -0.900 0.000 1.116 131 E HN 0.320 nan 8.360 nan 0.000 0.408 132 V N 4.316 124.119 119.914 -0.184 0.000 2.513 132 V HA 0.369 4.489 4.120 -0.000 0.000 0.299 132 V C -0.221 175.839 176.094 -0.057 0.000 1.035 132 V CA -0.821 61.422 62.300 -0.094 0.000 0.889 132 V CB 1.521 33.248 31.823 -0.159 0.000 0.988 132 V HN 0.560 nan 8.190 nan 0.000 0.440 133 I N 5.400 125.955 120.570 -0.025 0.000 2.331 133 I HA 0.455 4.625 4.170 -0.000 0.000 0.292 133 I C -0.475 175.465 176.117 -0.296 0.000 0.998 133 I CA 0.245 61.446 61.300 -0.164 0.000 1.267 133 I CB 1.179 39.177 38.000 -0.004 0.000 1.386 133 I HN 0.380 nan 8.210 nan 0.000 0.476 134 L N 7.129 128.084 121.223 -0.447 0.000 2.362 134 L HA 0.761 5.101 4.340 -0.000 0.000 0.271 134 L C -0.728 175.812 176.870 -0.550 0.000 1.002 134 L CA -0.723 53.864 54.840 -0.422 0.000 0.818 134 L CB 1.869 43.726 42.059 -0.336 0.000 1.298 134 L HN 0.174 nan 8.230 nan 0.000 0.420 135 V N 0.133 119.776 119.914 -0.451 0.000 2.588 135 V HA 0.343 4.463 4.120 -0.000 0.000 0.304 135 V C -0.609 175.305 176.094 -0.300 0.000 1.042 135 V CA -0.762 61.269 62.300 -0.448 0.000 0.877 135 V CB 1.872 33.376 31.823 -0.531 0.000 0.996 135 V HN 0.756 nan 8.190 nan 0.000 0.425 136 D N 6.492 126.762 120.400 -0.217 0.000 2.383 136 D HA 0.153 4.793 4.640 -0.000 0.000 0.252 136 D C -1.591 174.629 176.300 -0.134 0.000 1.166 136 D CA -1.244 52.677 54.000 -0.132 0.000 0.879 136 D CB 2.323 43.081 40.800 -0.070 0.000 1.164 136 D HN 0.270 nan 8.370 nan 0.000 0.462 137 P HA -0.061 nan 4.420 nan 0.000 0.220 137 P C 0.855 178.127 177.300 -0.047 0.000 1.154 137 P CA 0.947 63.983 63.100 -0.107 0.000 0.830 137 P CB 0.495 32.132 31.700 -0.105 0.000 0.803 138 Q N -1.288 118.505 119.800 -0.012 0.000 2.123 138 Q HA -0.060 4.280 4.340 -0.000 0.000 0.199 138 Q C 1.646 177.668 176.000 0.037 0.000 0.966 138 Q CA 0.827 56.636 55.803 0.011 0.000 0.845 138 Q CB -0.786 27.965 28.738 0.021 0.000 0.907 138 Q HN 0.435 nan 8.270 nan 0.000 0.439 139 H N 1.269 120.325 119.070 -0.023 0.000 2.547 139 H HA 0.045 4.601 4.556 -0.000 0.000 0.362 139 H C 0.870 176.197 175.328 -0.002 0.000 1.181 139 H CA 0.287 56.330 56.048 -0.008 0.000 1.376 139 H CB 1.000 30.761 29.762 -0.002 0.000 1.488 139 H HN 0.196 nan 8.280 nan 0.000 0.583 140 K N 1.811 121.953 120.400 -0.430 0.000 2.211 140 K HA -0.033 4.287 4.320 -0.000 0.000 0.203 140 K C 1.799 178.397 176.600 -0.003 0.000 1.050 140 K CA 1.048 57.201 56.287 -0.224 0.000 0.945 140 K CB 0.028 32.380 32.500 -0.246 0.000 0.732 140 K HN 0.408 nan 8.250 nan 0.000 0.451 141 A N 1.797 124.767 122.820 0.249 0.000 1.877 141 A HA -0.096 4.223 4.320 -0.000 0.000 0.216 141 A C 2.116 179.798 177.584 0.164 0.000 1.186 141 A CA 1.515 53.681 52.037 0.215 0.000 0.620 141 A CB -0.531 18.623 19.000 0.256 0.000 0.822 141 A HN 0.296 nan 8.150 nan 0.000 0.443 142 I N -1.056 119.624 120.570 0.184 0.000 2.252 142 I HA -0.153 4.017 4.170 -0.000 0.000 0.245 142 I C 2.625 178.817 176.117 0.125 0.000 1.102 142 I CA 0.978 62.394 61.300 0.194 0.000 1.385 142 I CB -0.316 37.724 38.000 0.067 0.000 1.064 142 I HN 0.139 nan 8.210 nan 0.000 0.414 143 R N 0.568 121.106 120.500 0.063 0.000 2.081 143 R HA -0.060 4.280 4.340 -0.000 0.000 0.235 143 R C 2.340 178.661 176.300 0.035 0.000 1.131 143 R CA 1.086 57.203 56.100 0.029 0.000 0.960 143 R CB -0.440 29.859 30.300 -0.002 0.000 0.856 143 R HN 0.241 nan 8.270 nan 0.000 0.436 144 R N 1.140 121.661 120.500 0.034 0.000 2.189 144 R HA -0.077 4.263 4.340 -0.000 0.000 0.223 144 R C -0.277 176.038 176.300 0.025 0.000 1.092 144 R CA 0.484 56.598 56.100 0.023 0.000 0.989 144 R CB -0.428 29.881 30.300 0.015 0.000 0.876 144 R HN 0.151 nan 8.270 nan 0.000 0.457 145 D N -1.062 119.362 120.400 0.039 0.000 2.232 145 D HA 0.225 4.865 4.640 -0.000 0.000 0.242 145 D C 0.569 176.898 176.300 0.047 0.000 1.093 145 D CA -0.005 54.003 54.000 0.013 0.000 0.845 145 D CB 1.685 42.461 40.800 -0.040 0.000 1.124 145 D HN 0.043 nan 8.370 nan 0.000 0.467 146 A N 4.612 127.455 122.820 0.037 0.000 2.015 146 A HA -0.129 4.191 4.320 -0.000 0.000 0.219 146 A C 1.956 179.619 177.584 0.131 0.000 1.163 146 A CA 0.821 52.902 52.037 0.072 0.000 0.646 146 A CB -0.179 18.851 19.000 0.050 0.000 0.806 146 A HN 0.542 nan 8.150 nan 0.000 0.448 147 R N -1.282 119.278 120.500 0.099 0.000 2.093 147 R HA 0.014 4.354 4.340 -0.000 0.000 0.224 147 R C 1.615 178.097 176.300 0.304 0.000 1.101 147 R CA 1.292 57.481 56.100 0.149 0.000 0.979 147 R CB -0.844 29.450 30.300 -0.011 0.000 0.877 147 R HN 0.789 nan 8.270 nan 0.000 0.441 148 Y N 0.332 120.625 120.300 -0.012 0.000 2.503 148 Y HA -0.003 4.547 4.550 0.000 0.000 0.278 148 Y C 1.947 177.609 175.900 -0.397 0.000 1.111 148 Y CA -0.155 57.797 58.100 -0.245 0.000 1.270 148 Y CB 0.148 38.515 38.460 -0.155 0.000 1.063 148 Y HN 0.137 nan 8.280 nan 0.000 0.548 149 N N 1.054 119.779 118.700 0.042 0.000 2.258 149 N HA -0.216 4.524 4.740 -0.000 0.000 0.187 149 N C 1.787 177.297 175.510 -0.001 0.000 1.012 149 N CA 1.852 54.918 53.050 0.027 0.000 0.870 149 N CB -0.364 38.191 38.487 0.114 0.000 0.977 149 N HN 0.491 nan 8.380 nan 0.000 0.434 150 W N -0.427 120.837 121.300 -0.061 0.000 2.363 150 W HA -0.097 4.563 4.660 -0.000 0.000 0.296 150 W C 1.608 177.804 176.519 -0.539 0.000 1.212 150 W CA -0.073 57.164 57.345 -0.180 0.000 1.260 150 W CB -1.040 28.377 29.460 -0.072 0.000 1.131 150 W HN 0.073 nan 8.180 nan 0.000 0.530 151 I N 2.209 122.425 120.570 -0.590 0.000 2.335 151 I HA -0.249 3.921 4.170 -0.000 0.000 0.251 151 I C 2.322 178.186 176.117 -0.421 0.000 1.129 151 I CA 1.375 62.262 61.300 -0.689 0.000 1.402 151 I CB -0.649 36.875 38.000 -0.794 0.000 1.069 151 I HN -0.000 nan 8.210 nan 0.000 0.424 152 C N 0.338 119.471 119.300 -0.278 0.000 2.440 152 C HA -0.081 4.379 4.460 -0.000 0.000 0.278 152 C C 1.077 176.037 174.990 -0.049 0.000 1.295 152 C CA -0.436 58.500 59.018 -0.137 0.000 1.738 152 C CB -1.381 26.305 27.740 -0.090 0.000 1.987 152 C HN 0.423 nan 8.230 nan 0.000 0.492 153 D N 2.391 122.787 120.400 -0.006 0.000 2.525 153 D HA 0.003 4.643 4.640 -0.000 0.000 0.235 153 D C -1.264 175.127 176.300 0.151 0.000 1.137 153 D CA -0.303 53.756 54.000 0.099 0.000 0.868 153 D CB 0.310 41.209 40.800 0.165 0.000 1.180 153 D HN 0.275 nan 8.370 nan 0.000 0.465 154 P HA -0.116 nan 4.420 nan 0.000 0.220 154 P C 1.531 178.896 177.300 0.108 0.000 1.148 154 P CA 0.482 63.637 63.100 0.092 0.000 0.803 154 P CB 0.331 32.068 31.700 0.061 0.000 0.782 155 V N 0.700 120.688 119.914 0.123 0.000 2.392 155 V HA -0.229 3.891 4.120 -0.000 0.000 0.249 155 V C 2.556 178.691 176.094 0.069 0.000 1.059 155 V CA 1.740 64.083 62.300 0.072 0.000 1.051 155 V CB -1.624 30.221 31.823 0.037 0.000 0.658 155 V HN 0.293 nan 8.190 nan 0.000 0.455 156 H N -0.163 118.943 119.070 0.058 0.000 2.546 156 H HA 0.044 4.600 4.556 -0.000 0.000 0.277 156 H C 1.045 176.392 175.328 0.031 0.000 1.004 156 H CA 0.238 56.325 56.048 0.064 0.000 1.231 156 H CB 0.134 29.956 29.762 0.100 0.000 1.382 156 H HN 0.442 nan 8.280 nan 0.000 0.580 157 K N 1.171 121.656 120.400 0.141 0.000 2.436 157 K HA -0.058 4.262 4.320 -0.000 0.000 0.275 157 K C -0.206 176.466 176.600 0.119 0.000 0.999 157 K CA 0.189 56.530 56.287 0.090 0.000 0.980 157 K CB 0.280 32.876 32.500 0.160 0.000 0.919 157 K HN 0.351 nan 8.250 nan 0.000 0.484 158 H N 0.174 119.247 119.070 0.004 0.000 2.604 158 H HA -0.172 4.384 4.556 -0.000 0.000 0.321 158 H C 1.104 176.429 175.328 -0.003 0.000 1.132 158 H CA 1.080 57.120 56.048 -0.012 0.000 1.129 158 H CB -1.265 28.484 29.762 -0.021 0.000 1.526 158 H HN 0.660 nan 8.280 nan 0.000 0.415 159 R N 0.761 121.267 120.500 0.010 0.000 2.115 159 R HA -0.121 4.219 4.340 -0.000 0.000 0.230 159 R C 1.855 178.164 176.300 0.015 0.000 1.111 159 R CA 1.573 57.693 56.100 0.033 0.000 0.976 159 R CB -0.108 30.240 30.300 0.081 0.000 0.870 159 R HN 0.595 nan 8.270 nan 0.000 0.445 160 E N 2.198 122.390 120.200 -0.012 0.000 2.106 160 E HA -0.137 4.213 4.350 -0.000 0.000 0.192 160 E C 1.919 178.510 176.600 -0.014 0.000 0.984 160 E CA 1.447 57.833 56.400 -0.024 0.000 0.806 160 E CB -0.292 29.372 29.700 -0.061 0.000 0.750 160 E HN 0.402 nan 8.360 nan 0.000 0.458 161 A N 1.759 124.587 122.820 0.014 0.000 1.933 161 A HA -0.104 4.216 4.320 -0.000 0.000 0.218 161 A C 2.346 179.932 177.584 0.004 0.000 1.175 161 A CA 1.449 53.494 52.037 0.013 0.000 0.628 161 A CB -0.505 18.525 19.000 0.049 0.000 0.814 161 A HN 0.214 nan 8.150 nan 0.000 0.444 162 R N -1.610 118.898 120.500 0.014 0.000 2.189 162 R HA 0.097 4.437 4.340 -0.000 0.000 0.218 162 R C 1.397 177.691 176.300 -0.010 0.000 1.074 162 R CA 0.637 56.737 56.100 -0.000 0.000 0.991 162 R CB -0.218 30.084 30.300 0.003 0.000 0.883 162 R HN 0.742 nan 8.270 nan 0.000 0.457 163 G N 0.461 109.257 108.800 -0.006 0.000 2.143 163 G HA2 -0.264 3.696 3.960 -0.000 0.000 0.249 163 G HA3 -0.264 3.696 3.960 -0.000 0.000 0.249 163 G C 0.599 175.499 174.900 -0.001 0.000 0.981 163 G CA 0.018 45.114 45.100 -0.006 0.000 0.665 163 G HN 0.268 nan 8.290 nan 0.000 0.528 164 L N 1.216 122.439 121.223 0.001 0.000 2.291 164 L HA 0.103 4.443 4.340 -0.000 0.000 0.214 164 L C 2.265 179.154 176.870 0.030 0.000 1.120 164 L CA 1.333 56.174 54.840 0.001 0.000 0.799 164 L CB -0.414 41.644 42.059 -0.002 0.000 0.925 164 L HN 0.587 nan 8.230 nan 0.000 0.446 165 T N -3.017 111.565 114.554 0.045 0.000 2.940 165 T HA 0.211 4.561 4.350 -0.000 0.000 0.309 165 T C 1.528 176.265 174.700 0.061 0.000 1.056 165 T CA -0.060 62.083 62.100 0.071 0.000 1.137 165 T CB 1.460 70.361 68.868 0.054 0.000 0.976 165 T HN 0.213 nan 8.240 nan 0.000 0.547 166 A N 2.512 125.380 122.820 0.081 0.000 1.968 166 A HA -0.274 4.046 4.320 -0.000 0.000 0.227 166 A C 2.544 180.171 177.584 0.071 0.000 1.381 166 A CA 3.046 55.127 52.037 0.073 0.000 0.697 166 A CB -1.985 17.076 19.000 0.102 0.000 0.836 166 A HN 1.039 nan 8.150 nan 0.000 0.497 167 T N -1.559 113.040 114.554 0.076 0.000 2.788 167 T HA 0.020 4.370 4.350 -0.000 0.000 0.268 167 T C 1.814 176.543 174.700 0.048 0.000 1.044 167 T CA 2.096 64.238 62.100 0.070 0.000 1.139 167 T CB -0.612 68.299 68.868 0.072 0.000 0.867 167 T HN 0.624 nan 8.240 nan 0.000 0.454 168 G N 0.741 109.560 108.800 0.033 0.000 2.408 168 G HA2 -0.113 3.847 3.960 -0.000 0.000 0.217 168 G HA3 -0.113 3.847 3.960 -0.000 0.000 0.217 168 G C 1.766 176.680 174.900 0.024 0.000 1.150 168 G CA 0.541 45.653 45.100 0.019 0.000 0.776 168 G HN 0.471 nan 8.290 nan 0.000 0.542 169 K N 0.200 120.616 120.400 0.027 0.000 2.025 169 K HA -0.045 4.275 4.320 -0.000 0.000 0.207 169 K C 2.436 179.062 176.600 0.043 0.000 1.049 169 K CA 1.228 57.531 56.287 0.025 0.000 0.933 169 K CB -0.140 32.370 32.500 0.016 0.000 0.714 169 K HN 0.244 nan 8.250 nan 0.000 0.438 170 K N 1.109 121.542 120.400 0.056 0.000 2.026 170 K HA -0.137 4.183 4.320 -0.000 0.000 0.208 170 K C 2.061 178.711 176.600 0.084 0.000 1.048 170 K CA 1.906 58.239 56.287 0.077 0.000 0.929 170 K CB -0.062 32.488 32.500 0.083 0.000 0.713 170 K HN 0.132 nan 8.250 nan 0.000 0.439 171 S N 0.048 115.789 115.700 0.068 0.000 2.547 171 S HA -0.081 4.389 4.470 -0.000 0.000 0.235 171 S C 1.852 176.485 174.600 0.056 0.000 0.980 171 S CA 0.543 58.780 58.200 0.062 0.000 0.941 171 S CB -0.079 63.151 63.200 0.049 0.000 0.763 171 S HN 0.320 nan 8.310 nan 0.000 0.532 172 R N 0.867 121.399 120.500 0.054 0.000 2.200 172 R HA 0.194 4.534 4.340 -0.000 0.000 0.208 172 R C 1.359 177.706 176.300 0.078 0.000 1.033 172 R CA 0.769 56.899 56.100 0.051 0.000 1.000 172 R CB -0.256 30.063 30.300 0.032 0.000 0.906 172 R HN 0.607 nan 8.270 nan 0.000 0.462 173 G N 0.435 109.301 108.800 0.111 0.000 2.138 173 G HA2 -0.215 3.745 3.960 -0.000 0.000 0.193 173 G HA3 -0.215 3.745 3.960 -0.000 0.000 0.193 173 G C 0.486 175.527 174.900 0.234 0.000 0.998 173 G CA 0.141 45.356 45.100 0.192 0.000 0.668 173 G HN 0.345 nan 8.290 nan 0.000 0.516 174 I N 0.118 120.753 120.570 0.108 0.000 2.394 174 I HA 0.005 4.175 4.170 -0.000 0.000 0.251 174 I C 1.431 177.490 176.117 -0.097 0.000 1.136 174 I CA 0.798 62.108 61.300 0.017 0.000 1.425 174 I CB -0.034 37.967 38.000 0.003 0.000 1.079 174 I HN 0.336 nan 8.210 nan 0.000 0.425 175 N N 1.203 119.853 118.700 -0.084 0.000 2.520 175 N HA 0.029 4.769 4.740 -0.000 0.000 0.273 175 N C -0.137 174.969 175.510 -0.673 0.000 1.155 175 N CA 0.134 53.050 53.050 -0.223 0.000 0.967 175 N CB 0.580 39.060 38.487 -0.011 0.000 1.092 175 N HN -0.028 nan 8.380 nan 0.000 0.457 176 K N 1.787 121.921 120.400 -0.444 0.000 3.084 176 K HA 0.471 4.791 4.320 -0.000 0.000 0.172 176 K C -0.380 176.074 176.600 -0.244 0.000 1.078 176 K CA -0.440 55.685 56.287 -0.271 0.000 0.875 176 K CB -0.033 32.383 32.500 -0.140 0.000 1.064 176 K HN 0.646 nan 8.250 nan 0.000 0.597 177 G N 0.253 108.815 108.800 -0.396 0.000 2.637 177 G HA2 0.178 4.138 3.960 -0.000 0.000 0.112 177 G HA3 0.178 4.138 3.960 -0.000 0.000 0.112 177 G C -1.510 173.361 174.900 -0.048 0.000 1.181 177 G CA -0.724 44.302 45.100 -0.122 0.000 1.150 177 G HN 0.330 nan 8.290 nan 0.000 0.561 178 H N 0.732 119.753 119.070 -0.082 0.000 2.547 178 H HA 0.602 5.158 4.556 -0.000 0.000 0.342 178 H C -0.389 174.960 175.328 0.034 0.000 1.048 178 H CA -0.592 55.437 56.048 -0.031 0.000 1.204 178 H CB 1.706 31.453 29.762 -0.023 0.000 1.493 178 H HN 0.613 nan 8.280 nan 0.000 0.511 179 K N 2.657 123.156 120.400 0.165 0.000 7.082 179 K HA -0.231 4.089 4.320 -0.000 0.000 0.594 179 K C -0.741 176.019 176.600 0.267 0.000 2.575 179 K CA 0.810 57.192 56.287 0.158 0.000 2.012 179 K CB 0.233 32.806 32.500 0.121 0.000 2.349 179 K HN 0.776 nan 8.250 nan 0.000 0.193 180 F N 1.519 121.490 119.950 0.036 0.000 2.183 180 F HA -0.349 4.178 4.527 0.000 0.000 0.318 180 F C 0.884 176.704 175.800 0.033 0.000 0.797 180 F CA 1.120 59.140 58.000 0.033 0.000 0.912 180 F CB -0.736 38.286 39.000 0.037 0.000 4.135 180 F HN 1.078 nan 8.300 nan 0.000 0.137 181 N N 0.370 119.376 118.700 0.509 0.000 2.197 181 N HA -0.360 4.380 4.740 -0.000 0.000 0.216 181 N C 0.763 176.317 175.510 0.073 0.000 0.304 181 N CA 1.809 54.951 53.050 0.153 0.000 4.241 181 N CB -1.470 36.997 38.487 -0.033 0.000 0.789 181 N HN 0.748 nan 8.380 nan 0.000 0.223 182 N N 0.367 119.106 118.700 0.064 0.000 2.025 182 N HA -0.079 4.661 4.740 -0.000 0.000 0.194 182 N C 0.936 176.457 175.510 0.019 0.000 1.044 182 N CA 2.464 55.524 53.050 0.016 0.000 0.851 182 N CB -0.330 38.164 38.487 0.011 0.000 1.036 182 N HN 0.354 nan 8.380 nan 0.000 0.422 183 T N -0.572 114.005 114.554 0.038 0.000 4.210 183 T HA 0.144 4.494 4.350 -0.000 0.000 0.229 183 T C 0.251 174.973 174.700 0.038 0.000 0.813 183 T CA 0.101 62.222 62.100 0.034 0.000 0.888 183 T CB -0.521 68.370 68.868 0.039 0.000 1.327 183 T HN 0.134 nan 8.240 nan 0.000 0.739 184 K N 0.123 120.542 120.400 0.032 0.000 2.380 184 K HA 0.499 4.819 4.320 -0.000 0.000 0.198 184 K C 2.070 178.673 176.600 0.006 0.000 1.070 184 K CA 0.506 56.812 56.287 0.030 0.000 1.040 184 K CB -0.116 32.410 32.500 0.044 0.000 0.903 184 K HN 0.298 nan 8.250 nan 0.000 0.549 185 A N 0.720 123.537 122.820 -0.005 0.000 1.940 185 A HA 0.147 4.467 4.320 -0.000 0.000 0.219 185 A C 1.122 178.696 177.584 -0.016 0.000 1.176 185 A CA 1.774 53.801 52.037 -0.016 0.000 0.631 185 A CB -0.362 18.627 19.000 -0.018 0.000 0.814 185 A HN 0.308 nan 8.150 nan 0.000 0.446 186 G N -3.255 105.539 108.800 -0.009 0.000 2.559 186 G HA2 0.431 4.391 3.960 -0.000 0.000 0.291 186 G HA3 0.431 4.391 3.960 -0.000 0.000 0.291 186 G C 0.134 175.028 174.900 -0.009 0.000 1.424 186 G CA 0.067 45.156 45.100 -0.018 0.000 0.786 186 G HN 0.145 nan 8.290 nan 0.000 0.485 187 R N -0.594 119.896 120.500 -0.016 0.000 2.075 187 R HA 0.135 4.474 4.340 -0.000 0.000 0.226 187 R C 2.329 178.619 176.300 -0.017 0.000 1.114 187 R CA 0.936 57.031 56.100 -0.008 0.000 0.972 187 R CB -0.067 30.226 30.300 -0.012 0.000 0.869 187 R HN 0.455 nan 8.270 nan 0.000 0.437 188 R N 0.193 120.659 120.500 -0.057 0.000 2.200 188 R HA -0.053 4.287 4.340 -0.000 0.000 0.208 188 R C 1.776 178.019 176.300 -0.096 0.000 1.033 188 R CA 0.794 56.829 56.100 -0.108 0.000 1.000 188 R CB 0.153 30.331 30.300 -0.204 0.000 0.906 188 R HN -0.063 nan 8.270 nan 0.000 0.462 189 K N -0.122 120.252 120.400 -0.044 0.000 2.103 189 K HA -0.119 4.201 4.320 -0.000 0.000 0.207 189 K C 1.862 178.535 176.600 0.122 0.000 1.048 189 K CA 1.863 58.162 56.287 0.021 0.000 0.930 189 K CB -0.506 32.000 32.500 0.009 0.000 0.716 189 K HN 0.045 nan 8.250 nan 0.000 0.444 190 T N -1.344 113.272 114.554 0.103 0.000 2.803 190 T HA -0.220 4.130 4.350 -0.000 0.000 0.269 190 T C 0.066 174.896 174.700 0.217 0.000 1.052 190 T CA 1.205 63.380 62.100 0.125 0.000 1.136 190 T CB -0.366 68.551 68.868 0.082 0.000 0.864 190 T HN 0.513 nan 8.240 nan 0.000 0.467 191 W N 1.795 123.094 121.300 -0.001 0.000 6.486 191 W HA -0.228 4.432 4.660 -0.000 0.000 0.411 191 W C 0.365 176.884 176.519 -0.001 0.000 1.595 191 W CA 0.901 58.245 57.345 -0.001 0.000 1.075 191 W CB -2.072 27.386 29.460 -0.003 0.000 2.798 191 W HN 0.584 nan 8.180 nan 0.000 1.534 192 K N 0.319 120.851 120.400 0.220 0.000 3.257 192 K HA -0.272 4.048 4.320 -0.000 0.000 0.270 192 K C 0.868 177.509 176.600 0.068 0.000 0.984 192 K CA 1.893 58.254 56.287 0.124 0.000 0.739 192 K CB -0.986 31.603 32.500 0.147 0.000 1.351 192 K HN 0.704 nan 8.250 nan 0.000 0.463 193 R N 0.000 120.538 120.500 0.063 0.000 2.786 193 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 193 R CA 0.000 56.114 56.100 0.023 0.000 0.921 193 R CB 0.000 30.314 30.300 0.024 0.000 0.687 193 R HN 0.000 nan 8.270 nan 0.000 0.535