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 3nfe_1_D DATA FIRST_RESID 1 DATA SEQUENCE VEWTDKERSI ISDIFSHMDY DDIGPKALSR CLVVYPWTQR YFSGFGNLYN DATA SEQUENCE AEGIMSNANV AAHGIKVLHG LDRGMKNMDN IADAYTDLST LHSEKLHVDP DATA SEQUENCE DNFKLLSDCI TIVLAAKMGH AFTAETQGAF QKFLAAVVSA LGKQYH 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 V HA 0.000 nan 4.120 nan 0.000 0.244 1 V C 0.000 175.818 176.094 -0.460 0.000 1.182 1 V CA 0.000 62.184 62.300 -0.193 0.000 1.235 1 V CB 0.000 31.747 31.823 -0.127 0.000 1.184 2 E N 0.300 120.332 120.200 -0.280 0.000 3.571 2 E HA -0.077 4.273 4.350 0.000 0.000 0.340 2 E C -1.381 174.966 176.600 -0.422 0.000 0.766 2 E CA 1.867 58.139 56.400 -0.214 0.000 1.116 2 E CB -0.268 29.355 29.700 -0.128 0.000 0.948 2 E HN 0.608 nan 8.360 nan 0.000 0.498 3 W N 0.588 121.910 121.300 0.037 0.000 2.998 3 W HA 0.326 4.986 4.660 0.000 0.000 0.335 3 W C -0.003 176.536 176.519 0.033 0.000 1.110 3 W CA -0.836 56.535 57.345 0.043 0.000 1.230 3 W CB 1.268 30.763 29.460 0.057 0.000 1.405 3 W HN 0.429 nan 8.180 nan 0.000 0.493 4 T N -1.806 112.909 114.554 0.268 0.000 2.868 4 T HA 0.104 4.454 4.350 0.000 0.000 0.292 4 T C 0.691 175.484 174.700 0.155 0.000 1.028 4 T CA -0.288 61.910 62.100 0.163 0.000 1.059 4 T CB 1.263 70.200 68.868 0.114 0.000 0.991 4 T HN 0.368 nan 8.240 nan 0.000 0.531 5 D N 0.344 120.804 120.400 0.100 0.000 2.123 5 D HA -0.129 4.511 4.640 0.000 0.000 0.196 5 D C 1.986 178.321 176.300 0.059 0.000 0.992 5 D CA 1.387 55.429 54.000 0.071 0.000 0.833 5 D CB -0.154 40.675 40.800 0.049 0.000 0.954 5 D HN 0.823 nan 8.370 nan 0.000 0.455 6 K N 1.197 121.633 120.400 0.060 0.000 2.097 6 K HA -0.160 4.160 4.320 0.000 0.000 0.206 6 K C 1.724 178.359 176.600 0.059 0.000 1.049 6 K CA 1.170 57.485 56.287 0.047 0.000 0.933 6 K CB -0.029 32.495 32.500 0.039 0.000 0.717 6 K HN 0.088 nan 8.250 nan 0.000 0.442 7 E N 0.444 120.708 120.200 0.107 0.000 2.085 7 E HA -0.183 4.167 4.350 0.000 0.000 0.194 7 E C 2.290 178.925 176.600 0.058 0.000 0.994 7 E CA 1.202 57.692 56.400 0.150 0.000 0.801 7 E CB 0.002 29.899 29.700 0.329 0.000 0.743 7 E HN 0.340 nan 8.360 nan 0.000 0.453 8 R N 0.318 120.839 120.500 0.036 0.000 2.073 8 R HA -0.091 4.249 4.340 0.000 0.000 0.234 8 R C 2.602 178.875 176.300 -0.044 0.000 1.134 8 R CA 1.515 57.581 56.100 -0.058 0.000 0.952 8 R CB -0.241 30.044 30.300 -0.026 0.000 0.850 8 R HN 0.043 nan 8.270 nan 0.000 0.433 9 S N 0.994 116.691 115.700 -0.005 0.000 2.368 9 S HA -0.088 4.382 4.470 0.000 0.000 0.225 9 S C 2.025 176.625 174.600 -0.000 0.000 1.030 9 S CA 0.941 59.140 58.200 -0.003 0.000 0.999 9 S CB -0.187 63.018 63.200 0.008 0.000 0.844 9 S HN 0.215 nan 8.310 nan 0.000 0.459 10 I N 1.809 122.382 120.570 0.005 0.000 2.099 10 I HA -0.195 3.975 4.170 0.000 0.000 0.239 10 I C 2.160 178.279 176.117 0.004 0.000 1.066 10 I CA 1.303 62.606 61.300 0.005 0.000 1.324 10 I CB -0.629 37.380 38.000 0.015 0.000 1.037 10 I HN 0.266 nan 8.210 nan 0.000 0.401 11 I N 0.419 120.982 120.570 -0.011 0.000 2.163 11 I HA -0.302 3.868 4.170 0.000 0.000 0.243 11 I C 2.860 179.005 176.117 0.045 0.000 1.085 11 I CA 1.597 62.887 61.300 -0.016 0.000 1.347 11 I CB -1.464 36.426 38.000 -0.184 0.000 1.044 11 I HN 0.254 nan 8.210 nan 0.000 0.408 12 S N 0.460 116.158 115.700 -0.004 0.000 2.370 12 S HA -0.254 4.216 4.470 0.000 0.000 0.226 12 S C 1.887 176.512 174.600 0.041 0.000 1.033 12 S CA 2.006 60.216 58.200 0.017 0.000 1.011 12 S CB -0.284 62.901 63.200 -0.025 0.000 0.852 12 S HN 0.448 nan 8.310 nan 0.000 0.457 13 D N 0.914 121.337 120.400 0.039 0.000 2.108 13 D HA -0.114 4.526 4.640 0.000 0.000 0.190 13 D C 1.936 178.313 176.300 0.128 0.000 0.995 13 D CA 1.725 55.779 54.000 0.090 0.000 0.834 13 D CB -0.647 40.204 40.800 0.084 0.000 0.967 13 D HN 0.504 nan 8.370 nan 0.000 0.446 14 I N -0.399 120.186 120.570 0.026 0.000 2.145 14 I HA -0.331 3.839 4.170 0.000 0.000 0.244 14 I C 2.329 178.349 176.117 -0.161 0.000 1.075 14 I CA 1.104 62.335 61.300 -0.114 0.000 1.332 14 I CB -0.260 37.572 38.000 -0.280 0.000 1.033 14 I HN 0.019 nan 8.210 nan 0.000 0.410 15 F N 0.554 120.466 119.950 -0.063 0.000 2.113 15 F HA -0.236 4.291 4.527 0.000 0.000 0.297 15 F C 2.978 178.770 175.800 -0.015 0.000 1.103 15 F CA 1.719 59.688 58.000 -0.052 0.000 1.248 15 F CB -0.840 38.144 39.000 -0.027 0.000 0.999 15 F HN 0.124 nan 8.300 nan 0.000 0.475 16 S N -0.707 115.051 115.700 0.097 0.000 2.423 16 S HA -0.247 4.223 4.470 0.000 0.000 0.238 16 S C 1.378 175.845 174.600 -0.221 0.000 1.028 16 S CA 1.747 59.887 58.200 -0.101 0.000 1.000 16 S CB -0.765 62.274 63.200 -0.268 0.000 0.797 16 S HN 0.558 nan 8.310 nan 0.000 0.487 17 H N -0.616 118.469 119.070 0.025 0.000 2.592 17 H HA 0.381 4.937 4.556 0.000 0.000 0.279 17 H C 0.001 175.306 175.328 -0.038 0.000 1.089 17 H CA -0.269 55.777 56.048 -0.002 0.000 1.150 17 H CB -0.098 29.643 29.762 -0.034 0.000 1.575 17 H HN 0.453 nan 8.280 nan 0.000 0.547 18 M N 2.495 122.110 119.600 0.024 0.000 2.184 18 M HA 0.009 4.489 4.480 0.000 0.000 0.351 18 M C -0.152 176.139 176.300 -0.015 0.000 1.395 18 M CA -0.125 55.078 55.300 -0.161 0.000 1.117 18 M CB 0.475 32.733 32.600 -0.570 0.000 1.708 18 M HN -0.102 nan 8.290 nan 0.000 0.468 19 D N 4.815 125.192 120.400 -0.040 0.000 2.483 19 D HA 0.023 4.663 4.640 0.000 0.000 0.220 19 D C 0.124 176.448 176.300 0.039 0.000 1.173 19 D CA 0.128 54.159 54.000 0.052 0.000 0.964 19 D CB 0.109 40.920 40.800 0.019 0.000 1.046 19 D HN 0.574 nan 8.370 nan 0.000 0.517 20 Y N 1.083 121.349 120.300 -0.057 0.000 2.224 20 Y HA -0.124 4.426 4.550 0.000 0.000 0.289 20 Y C 1.910 177.778 175.900 -0.054 0.000 1.146 20 Y CA 0.753 58.788 58.100 -0.109 0.000 1.182 20 Y CB -0.122 38.151 38.460 -0.312 0.000 0.983 20 Y HN 0.314 nan 8.280 nan 0.000 0.524 21 D N -0.687 119.810 120.400 0.161 0.000 2.310 21 D HA -0.116 4.525 4.640 0.000 0.000 0.212 21 D C 1.560 177.894 176.300 0.058 0.000 0.965 21 D CA 1.225 55.288 54.000 0.105 0.000 0.879 21 D CB -0.123 40.732 40.800 0.093 0.000 0.921 21 D HN 0.445 nan 8.370 nan 0.000 0.510 22 D N -0.968 119.455 120.400 0.037 0.000 2.369 22 D HA 0.013 4.653 4.640 0.000 0.000 0.231 22 D C 1.962 178.251 176.300 -0.018 0.000 0.967 22 D CA 0.175 54.178 54.000 0.004 0.000 0.905 22 D CB 0.343 41.138 40.800 -0.008 0.000 1.044 22 D HN -0.111 nan 8.370 nan 0.000 0.487 23 I N 0.943 121.488 120.570 -0.042 0.000 2.252 23 I HA -0.005 4.165 4.170 0.000 0.000 0.245 23 I C 2.441 178.534 176.117 -0.040 0.000 1.102 23 I CA 1.276 62.532 61.300 -0.074 0.000 1.385 23 I CB -1.474 36.437 38.000 -0.147 0.000 1.064 23 I HN 0.142 nan 8.210 nan 0.000 0.414 24 G N 2.358 111.153 108.800 -0.008 0.000 2.552 24 G HA2 -0.205 3.755 3.960 0.000 0.000 0.216 24 G HA3 -0.205 3.755 3.960 0.000 0.000 0.216 24 G C -0.436 174.476 174.900 0.020 0.000 1.240 24 G CA 0.806 45.920 45.100 0.022 0.000 0.796 24 G HN 0.265 nan 8.290 nan 0.000 0.568 25 P HA -0.116 nan 4.420 nan 0.000 0.215 25 P C 1.799 179.098 177.300 -0.003 0.000 1.163 25 P CA 1.813 64.923 63.100 0.016 0.000 0.894 25 P CB -0.071 31.638 31.700 0.015 0.000 0.791 26 K N -0.858 119.534 120.400 -0.013 0.000 2.103 26 K HA -0.100 4.220 4.320 0.000 0.000 0.207 26 K C 2.130 178.714 176.600 -0.026 0.000 1.048 26 K CA 1.606 57.877 56.287 -0.026 0.000 0.930 26 K CB -0.608 31.869 32.500 -0.038 0.000 0.716 26 K HN 0.078 nan 8.250 nan 0.000 0.444 27 A N 0.953 123.763 122.820 -0.016 0.000 1.929 27 A HA -0.082 4.238 4.320 0.000 0.000 0.216 27 A C 2.020 179.609 177.584 0.008 0.000 1.176 27 A CA 0.855 52.891 52.037 -0.003 0.000 0.628 27 A CB -0.277 18.730 19.000 0.011 0.000 0.816 27 A HN 0.204 nan 8.150 nan 0.000 0.444 28 L N 0.562 121.789 121.223 0.006 0.000 2.179 28 L HA -0.047 4.293 4.340 0.000 0.000 0.208 28 L C 2.605 179.449 176.870 -0.043 0.000 1.096 28 L CA 2.298 57.135 54.840 -0.006 0.000 0.779 28 L CB -0.447 41.608 42.059 -0.007 0.000 0.922 28 L HN 0.441 nan 8.230 nan 0.000 0.443 29 S N -0.612 115.065 115.700 -0.038 0.000 2.355 29 S HA -0.251 4.219 4.470 0.000 0.000 0.222 29 S C 2.147 176.714 174.600 -0.055 0.000 1.031 29 S CA 1.112 59.283 58.200 -0.048 0.000 0.993 29 S CB -0.699 62.480 63.200 -0.035 0.000 0.859 29 S HN 0.502 nan 8.310 nan 0.000 0.453 30 R N 0.608 121.079 120.500 -0.049 0.000 2.096 30 R HA -0.151 4.189 4.340 0.000 0.000 0.240 30 R C 2.690 178.940 176.300 -0.083 0.000 1.139 30 R CA 1.738 57.800 56.100 -0.064 0.000 0.952 30 R CB -1.074 29.196 30.300 -0.050 0.000 0.854 30 R HN 0.570 nan 8.270 nan 0.000 0.436 31 C N 0.301 119.579 119.300 -0.037 0.000 2.425 31 C HA 0.017 4.477 4.460 0.000 0.000 0.277 31 C C 2.423 177.374 174.990 -0.064 0.000 1.280 31 C CA 0.595 59.615 59.018 0.004 0.000 1.744 31 C CB -0.999 26.787 27.740 0.076 0.000 1.989 31 C HN 0.611 nan 8.230 nan 0.000 0.491 32 L N 0.862 122.043 121.223 -0.069 0.000 2.376 32 L HA -0.028 4.312 4.340 0.000 0.000 0.219 32 L C 2.556 179.360 176.870 -0.111 0.000 1.133 32 L CA 1.387 56.179 54.840 -0.081 0.000 0.816 32 L CB -0.370 41.648 42.059 -0.069 0.000 0.933 32 L HN 0.527 nan 8.230 nan 0.000 0.449 33 V N -3.794 116.043 119.914 -0.129 0.000 3.125 33 V HA 0.060 4.180 4.120 0.000 0.000 0.249 33 V C 1.773 177.746 176.094 -0.203 0.000 1.113 33 V CA 0.611 62.835 62.300 -0.127 0.000 1.106 33 V CB 0.768 32.535 31.823 -0.093 0.000 0.768 33 V HN 0.097 nan 8.190 nan 0.000 0.468 34 V N 0.032 119.746 119.914 -0.334 0.000 3.174 34 V HA 0.240 4.360 4.120 0.000 0.000 0.254 34 V C 0.482 176.077 176.094 -0.833 0.000 1.120 34 V CA 0.758 62.723 62.300 -0.559 0.000 1.114 34 V CB -0.329 31.067 31.823 -0.711 0.000 0.756 34 V HN 0.678 nan 8.190 nan 0.000 0.467 35 Y N 0.175 120.212 120.300 -0.438 0.000 2.584 35 Y HA 0.392 4.942 4.550 0.000 0.000 0.358 35 Y C -1.793 173.507 175.900 -1.001 0.000 1.028 35 Y CA -3.081 54.366 58.100 -1.088 0.000 1.148 35 Y CB 0.441 38.229 38.460 -1.119 0.000 1.126 35 Y HN 0.127 nan 8.280 nan 0.000 0.658 36 P HA -0.184 nan 4.420 nan 0.000 0.221 36 P C 1.146 178.443 177.300 -0.004 0.000 1.145 36 P CA 1.516 64.545 63.100 -0.119 0.000 0.795 36 P CB -0.069 31.651 31.700 0.033 0.000 0.775 37 W N 0.872 122.233 121.300 0.102 0.000 2.525 37 W HA -0.061 4.599 4.660 -0.000 0.000 0.259 37 W C 1.508 178.072 176.519 0.075 0.000 1.253 37 W CA 1.410 58.789 57.345 0.057 0.000 1.262 37 W CB -2.460 27.027 29.460 0.045 0.000 1.122 37 W HN -0.067 nan 8.180 nan 0.000 0.607 38 T N -1.414 113.080 114.554 -0.100 0.000 3.072 38 T HA -0.129 4.221 4.350 0.000 0.000 0.266 38 T C 1.437 176.290 174.700 0.255 0.000 1.127 38 T CA 1.281 63.472 62.100 0.153 0.000 1.107 38 T CB -0.495 68.422 68.868 0.082 0.000 0.910 38 T HN 0.476 nan 8.240 nan 0.000 0.513 39 Q N 0.793 120.670 119.800 0.128 0.000 2.291 39 Q HA -0.003 4.337 4.340 0.000 0.000 0.205 39 Q C 2.422 178.458 176.000 0.060 0.000 0.970 39 Q CA 0.746 56.639 55.803 0.149 0.000 0.876 39 Q CB -0.330 28.452 28.738 0.073 0.000 0.935 39 Q HN 0.600 nan 8.270 nan 0.000 0.455 40 R N 0.788 121.234 120.500 -0.090 0.000 2.133 40 R HA -0.215 4.125 4.340 0.000 0.000 0.247 40 R C 0.909 176.956 176.300 -0.421 0.000 1.151 40 R CA 1.648 57.564 56.100 -0.307 0.000 0.971 40 R CB -0.154 29.825 30.300 -0.535 0.000 0.866 40 R HN 0.349 nan 8.270 nan 0.000 0.447 41 Y N -1.525 118.632 120.300 -0.237 0.000 2.490 41 Y HA 0.132 4.683 4.550 0.000 0.000 0.281 41 Y C 0.224 175.639 175.900 -0.808 0.000 1.174 41 Y CA -0.179 57.608 58.100 -0.520 0.000 1.295 41 Y CB 0.428 38.476 38.460 -0.687 0.000 1.062 41 Y HN -0.037 nan 8.280 nan 0.000 0.522 42 F N -1.022 118.832 119.950 -0.160 0.000 2.928 42 F HA 0.235 4.762 4.527 0.000 0.000 0.337 42 F C 1.452 177.156 175.800 -0.159 0.000 1.259 42 F CA -0.765 56.969 58.000 -0.444 0.000 1.267 42 F CB -0.165 38.323 39.000 -0.854 0.000 0.986 42 F HN -0.093 nan 8.300 nan 0.000 0.507 43 S N 0.489 116.217 115.700 0.047 0.000 2.377 43 S HA -0.255 4.215 4.470 0.000 0.000 0.224 43 S C 2.556 177.261 174.600 0.176 0.000 1.042 43 S CA 1.699 59.955 58.200 0.093 0.000 1.086 43 S CB -1.067 62.167 63.200 0.056 0.000 0.995 43 S HN 0.574 nan 8.310 nan 0.000 0.428 44 G N 0.802 109.729 108.800 0.212 0.000 2.532 44 G HA2 -0.201 3.759 3.960 0.000 0.000 0.222 44 G HA3 -0.201 3.759 3.960 0.000 0.000 0.222 44 G C 1.024 176.113 174.900 0.314 0.000 1.102 44 G CA 0.793 46.036 45.100 0.239 0.000 0.742 44 G HN 0.391 nan 8.290 nan 0.000 0.577 45 F N 1.134 121.133 119.950 0.082 0.000 2.161 45 F HA 0.183 4.710 4.527 0.000 0.000 0.300 45 F C 2.181 177.986 175.800 0.008 0.000 1.089 45 F CA 0.863 58.895 58.000 0.054 0.000 1.282 45 F CB -0.438 38.603 39.000 0.070 0.000 1.010 45 F HN 0.442 nan 8.300 nan 0.000 0.485 46 G N -0.560 108.346 108.800 0.178 0.000 2.460 46 G HA2 -0.231 3.729 3.960 0.000 0.000 0.208 46 G HA3 -0.231 3.729 3.960 0.000 0.000 0.208 46 G C -0.196 174.621 174.900 -0.138 0.000 1.185 46 G CA -0.227 44.900 45.100 0.045 0.000 1.262 46 G HN 0.337 nan 8.290 nan 0.000 0.522 47 N N 0.987 119.505 118.700 -0.304 0.000 2.452 47 N HA 0.449 5.189 4.740 0.000 0.000 0.266 47 N C 0.543 175.744 175.510 -0.515 0.000 1.209 47 N CA 0.035 52.626 53.050 -0.766 0.000 0.929 47 N CB 0.038 38.276 38.487 -0.415 0.000 1.063 47 N HN 0.446 nan 8.380 nan 0.000 0.472 48 L N 4.092 124.917 121.223 -0.663 0.000 3.510 48 L HA 0.117 4.457 4.340 0.000 0.000 0.324 48 L C 0.286 177.110 176.870 -0.076 0.000 1.307 48 L CA -0.398 54.304 54.840 -0.230 0.000 1.011 48 L CB 0.004 42.014 42.059 -0.082 0.000 1.422 48 L HN 0.667 nan 8.230 nan 0.000 0.617 49 Y N 0.984 121.305 120.300 0.034 0.000 2.163 49 Y HA -0.074 4.476 4.550 0.000 0.000 0.288 49 Y C 1.312 177.223 175.900 0.019 0.000 1.136 49 Y CA 0.380 58.495 58.100 0.026 0.000 1.147 49 Y CB -0.034 38.441 38.460 0.025 0.000 0.987 49 Y HN 0.429 nan 8.280 nan 0.000 0.509 50 N N -0.834 117.947 118.700 0.136 0.000 2.629 50 N HA 0.431 5.172 4.740 0.000 0.000 0.279 50 N C 0.359 175.884 175.510 0.025 0.000 1.344 50 N CA -0.250 52.845 53.050 0.075 0.000 0.789 50 N CB 0.915 39.449 38.487 0.078 0.000 1.508 50 N HN 0.020 nan 8.380 nan 0.000 0.516 51 A N 0.326 123.153 122.820 0.012 0.000 1.877 51 A HA -0.161 4.159 4.320 0.000 0.000 0.216 51 A C 1.639 179.217 177.584 -0.010 0.000 1.186 51 A CA 1.774 53.805 52.037 -0.009 0.000 0.620 51 A CB -1.055 17.936 19.000 -0.014 0.000 0.822 51 A HN 0.814 nan 8.150 nan 0.000 0.443 52 E N -0.131 120.069 120.200 0.001 0.000 2.048 52 E HA -0.153 4.197 4.350 0.000 0.000 0.202 52 E C 2.107 178.705 176.600 -0.004 0.000 1.021 52 E CA 1.541 57.941 56.400 0.001 0.000 0.825 52 E CB -0.850 28.856 29.700 0.011 0.000 0.756 52 E HN 0.549 nan 8.360 nan 0.000 0.454 53 G N 0.787 109.587 108.800 -0.001 0.000 2.491 53 G HA2 -0.295 3.666 3.960 0.000 0.000 0.218 53 G HA3 -0.295 3.666 3.960 0.000 0.000 0.218 53 G C 1.671 176.549 174.900 -0.037 0.000 1.180 53 G CA 1.269 46.358 45.100 -0.020 0.000 0.774 53 G HN 0.168 nan 8.290 nan 0.000 0.562 54 I N 0.485 121.030 120.570 -0.042 0.000 2.127 54 I HA -0.226 3.944 4.170 0.000 0.000 0.241 54 I C 2.880 178.981 176.117 -0.027 0.000 1.075 54 I CA 1.374 62.650 61.300 -0.041 0.000 1.334 54 I CB -0.163 37.810 38.000 -0.045 0.000 1.040 54 I HN 0.154 nan 8.210 nan 0.000 0.405 55 M N -0.159 119.426 119.600 -0.025 0.000 2.632 55 M HA -0.090 4.390 4.480 0.000 0.000 0.256 55 M C 1.487 177.779 176.300 -0.014 0.000 1.080 55 M CA 1.187 56.475 55.300 -0.020 0.000 1.084 55 M CB -0.275 32.312 32.600 -0.021 0.000 1.439 55 M HN 0.360 nan 8.290 nan 0.000 0.509 56 S N -1.698 113.994 115.700 -0.013 0.000 2.730 56 S HA 0.141 4.611 4.470 0.000 0.000 0.244 56 S C 0.122 174.715 174.600 -0.011 0.000 1.022 56 S CA -0.792 57.403 58.200 -0.009 0.000 1.014 56 S CB -0.168 63.028 63.200 -0.006 0.000 0.963 56 S HN 0.345 nan 8.310 nan 0.000 0.540 57 N N 1.907 120.600 118.700 -0.011 0.000 2.408 57 N HA 0.391 5.131 4.740 0.000 0.000 0.257 57 N C 1.137 176.641 175.510 -0.010 0.000 1.064 57 N CA 0.497 53.541 53.050 -0.009 0.000 0.952 57 N CB 1.536 40.029 38.487 0.009 0.000 1.093 57 N HN 0.293 nan 8.380 nan 0.000 0.490 58 A N 4.770 127.571 122.820 -0.031 0.000 1.933 58 A HA -0.183 4.137 4.320 0.000 0.000 0.218 58 A C 1.826 179.363 177.584 -0.078 0.000 1.175 58 A CA 1.266 53.278 52.037 -0.042 0.000 0.628 58 A CB -0.309 18.662 19.000 -0.048 0.000 0.814 58 A HN 0.734 nan 8.150 nan 0.000 0.444 59 N N 0.189 118.786 118.700 -0.170 0.000 2.058 59 N HA -0.125 4.615 4.740 0.000 0.000 0.191 59 N C 1.631 177.041 175.510 -0.167 0.000 1.037 59 N CA 1.597 54.386 53.050 -0.435 0.000 0.848 59 N CB -0.733 37.167 38.487 -0.978 0.000 1.021 59 N HN 0.213 nan 8.380 nan 0.000 0.422 60 V N 1.406 121.413 119.914 0.155 0.000 2.282 60 V HA -0.281 3.839 4.120 0.000 0.000 0.249 60 V C 2.337 178.517 176.094 0.143 0.000 1.057 60 V CA 1.960 64.424 62.300 0.274 0.000 1.032 60 V CB -1.135 30.747 31.823 0.099 0.000 0.645 60 V HN 0.360 nan 8.190 nan 0.000 0.447 61 A N 0.043 122.903 122.820 0.066 0.000 1.873 61 A HA -0.210 4.110 4.320 0.000 0.000 0.218 61 A C 2.439 180.066 177.584 0.072 0.000 1.193 61 A CA 2.511 54.578 52.037 0.050 0.000 0.629 61 A CB -0.972 18.042 19.000 0.023 0.000 0.826 61 A HN 0.630 nan 8.150 nan 0.000 0.447 62 A N -1.598 121.259 122.820 0.061 0.000 1.972 62 A HA -0.173 4.147 4.320 0.000 0.000 0.219 62 A C 2.029 179.702 177.584 0.148 0.000 1.169 62 A CA 2.142 54.225 52.037 0.077 0.000 0.635 62 A CB -0.763 18.254 19.000 0.028 0.000 0.810 62 A HN 0.766 nan 8.150 nan 0.000 0.446 63 H N -0.830 118.323 119.070 0.137 0.000 2.436 63 H HA 0.114 4.670 4.556 0.000 0.000 0.294 63 H C 2.097 177.524 175.328 0.164 0.000 1.048 63 H CA 1.368 57.548 56.048 0.221 0.000 1.353 63 H CB -0.249 29.761 29.762 0.413 0.000 1.414 63 H HN 0.354 nan 8.280 nan 0.000 0.536 64 G N 0.027 108.892 108.800 0.109 0.000 2.421 64 G HA2 -0.140 3.820 3.960 0.000 0.000 0.217 64 G HA3 -0.140 3.820 3.960 0.000 0.000 0.217 64 G C 1.646 176.574 174.900 0.047 0.000 1.143 64 G CA 0.685 45.813 45.100 0.048 0.000 0.784 64 G HN 0.424 nan 8.290 nan 0.000 0.541 65 I N -0.009 120.606 120.570 0.075 0.000 2.315 65 I HA -0.103 4.067 4.170 0.000 0.000 0.248 65 I C 2.753 178.975 176.117 0.175 0.000 1.117 65 I CA 0.976 62.350 61.300 0.123 0.000 1.404 65 I CB -0.083 38.000 38.000 0.140 0.000 1.071 65 I HN 0.091 nan 8.210 nan 0.000 0.419 66 K N 0.443 120.904 120.400 0.101 0.000 2.001 66 K HA -0.128 4.192 4.320 0.000 0.000 0.208 66 K C 2.103 178.740 176.600 0.062 0.000 1.048 66 K CA 1.214 57.548 56.287 0.077 0.000 0.932 66 K CB -0.058 32.422 32.500 -0.033 0.000 0.715 66 K HN 0.070 nan 8.250 nan 0.000 0.437 67 V N 1.379 121.259 119.914 -0.056 0.000 2.626 67 V HA -0.203 3.917 4.120 0.000 0.000 0.252 67 V C 2.045 178.211 176.094 0.119 0.000 1.067 67 V CA 1.140 63.449 62.300 0.015 0.000 1.081 67 V CB -0.163 31.651 31.823 -0.016 0.000 0.686 67 V HN 0.283 nan 8.190 nan 0.000 0.468 68 L N -0.897 120.411 121.223 0.142 0.000 2.109 68 L HA -0.077 4.263 4.340 0.000 0.000 0.207 68 L C 2.388 179.467 176.870 0.348 0.000 1.086 68 L CA 1.865 56.829 54.840 0.207 0.000 0.760 68 L CB -0.781 41.363 42.059 0.143 0.000 0.910 68 L HN 0.346 nan 8.230 nan 0.000 0.437 69 H N -0.798 118.467 119.070 0.325 0.000 2.457 69 H HA 0.022 4.578 4.556 0.000 0.000 0.294 69 H C 2.024 177.461 175.328 0.181 0.000 1.064 69 H CA 0.955 57.144 56.048 0.235 0.000 1.330 69 H CB -0.267 29.518 29.762 0.038 0.000 1.395 69 H HN 0.462 nan 8.280 nan 0.000 0.541 70 G N 1.159 110.132 108.800 0.288 0.000 2.505 70 G HA2 -0.242 3.718 3.960 0.000 0.000 0.220 70 G HA3 -0.242 3.718 3.960 0.000 0.000 0.220 70 G C 1.836 176.924 174.900 0.314 0.000 1.145 70 G CA 0.624 45.873 45.100 0.248 0.000 0.761 70 G HN 0.339 nan 8.290 nan 0.000 0.571 71 L N 0.471 121.903 121.223 0.348 0.000 2.261 71 L HA -0.099 4.241 4.340 0.000 0.000 0.216 71 L C 2.359 179.398 176.870 0.281 0.000 1.114 71 L CA 0.848 55.946 54.840 0.431 0.000 0.777 71 L CB -0.403 42.019 42.059 0.605 0.000 0.910 71 L HN 0.123 nan 8.230 nan 0.000 0.440 72 D N 0.279 120.757 120.400 0.129 0.000 2.123 72 D HA -0.194 4.446 4.640 0.000 0.000 0.196 72 D C 2.176 178.433 176.300 -0.071 0.000 0.992 72 D CA 1.274 55.225 54.000 -0.082 0.000 0.833 72 D CB -0.121 40.685 40.800 0.009 0.000 0.954 72 D HN 0.423 nan 8.370 nan 0.000 0.455 73 R N 0.369 120.851 120.500 -0.030 0.000 2.094 73 R HA -0.096 4.244 4.340 0.000 0.000 0.239 73 R C 2.418 178.677 176.300 -0.068 0.000 1.137 73 R CA 1.666 57.694 56.100 -0.119 0.000 0.943 73 R CB -1.330 28.801 30.300 -0.281 0.000 0.850 73 R HN 0.172 nan 8.270 nan 0.000 0.433 74 G N 2.351 111.202 108.800 0.086 0.000 2.440 74 G HA2 -0.322 3.638 3.960 0.000 0.000 0.218 74 G HA3 -0.322 3.638 3.960 0.000 0.000 0.218 74 G C 1.693 176.773 174.900 0.300 0.000 1.154 74 G CA 1.344 46.642 45.100 0.330 0.000 0.767 74 G HN 0.544 nan 8.290 nan 0.000 0.552 75 M N -0.629 119.047 119.600 0.126 0.000 2.296 75 M HA 0.262 4.742 4.480 0.000 0.000 0.265 75 M C 1.741 177.924 176.300 -0.194 0.000 1.064 75 M CA 1.613 56.763 55.300 -0.250 0.000 1.109 75 M CB 0.023 32.140 32.600 -0.805 0.000 1.396 75 M HN -0.113 nan 8.290 nan 0.000 0.430 76 K N 0.942 121.259 120.400 -0.138 0.000 2.520 76 K HA 0.176 4.497 4.320 0.000 0.000 0.205 76 K C -0.058 176.504 176.600 -0.064 0.000 1.035 76 K CA 0.030 56.253 56.287 -0.108 0.000 1.188 76 K CB -0.175 32.261 32.500 -0.105 0.000 0.894 76 K HN 0.490 nan 8.250 nan 0.000 0.497 77 N N 0.709 119.390 118.700 -0.032 0.000 2.581 77 N HA 0.040 4.780 4.740 0.000 0.000 0.274 77 N C 0.598 176.145 175.510 0.061 0.000 1.629 77 N CA 0.049 53.103 53.050 0.005 0.000 0.884 77 N CB 0.486 38.968 38.487 -0.010 0.000 1.423 77 N HN -0.041 nan 8.380 nan 0.000 0.507 78 M N -0.011 119.597 119.600 0.013 0.000 2.195 78 M HA -0.064 4.416 4.480 0.000 0.000 0.260 78 M C 0.850 177.296 176.300 0.243 0.000 1.066 78 M CA 1.465 56.760 55.300 -0.008 0.000 1.089 78 M CB -0.421 32.013 32.600 -0.276 0.000 1.377 78 M HN 0.186 nan 8.290 nan 0.000 0.411 79 D N -0.971 119.548 120.400 0.198 0.000 2.369 79 D HA 0.030 4.670 4.640 0.000 0.000 0.211 79 D C 0.375 176.778 176.300 0.171 0.000 1.077 79 D CA 0.189 54.336 54.000 0.245 0.000 0.842 79 D CB 0.176 41.083 40.800 0.179 0.000 0.947 79 D HN 0.236 nan 8.370 nan 0.000 0.509 80 N N 1.121 119.905 118.700 0.141 0.000 2.642 80 N HA 0.146 4.886 4.740 0.000 0.000 0.308 80 N C 1.087 176.663 175.510 0.111 0.000 1.914 80 N CA -0.182 52.930 53.050 0.103 0.000 0.893 80 N CB 0.112 38.633 38.487 0.057 0.000 1.322 80 N HN -0.002 nan 8.380 nan 0.000 0.490 81 I N -0.140 120.534 120.570 0.172 0.000 2.286 81 I HA -0.230 3.940 4.170 0.000 0.000 0.248 81 I C 2.177 178.428 176.117 0.223 0.000 1.115 81 I CA 1.189 62.621 61.300 0.219 0.000 1.392 81 I CB -0.226 37.919 38.000 0.242 0.000 1.065 81 I HN 0.277 nan 8.210 nan 0.000 0.418 82 A N 0.910 123.816 122.820 0.144 0.000 1.877 82 A HA -0.251 4.069 4.320 0.000 0.000 0.216 82 A C 1.884 179.528 177.584 0.101 0.000 1.186 82 A CA 2.236 54.346 52.037 0.121 0.000 0.620 82 A CB -0.672 18.370 19.000 0.070 0.000 0.822 82 A HN 0.339 nan 8.150 nan 0.000 0.443 83 D N 0.042 120.477 120.400 0.059 0.000 2.144 83 D HA -0.015 4.625 4.640 0.000 0.000 0.199 83 D C 2.009 178.291 176.300 -0.030 0.000 0.984 83 D CA 1.434 55.446 54.000 0.018 0.000 0.834 83 D CB -0.299 40.508 40.800 0.011 0.000 0.955 83 D HN 0.446 nan 8.370 nan 0.000 0.465 84 A N -0.837 121.937 122.820 -0.076 0.000 2.168 84 A HA -0.101 4.219 4.320 0.000 0.000 0.215 84 A C 0.903 178.200 177.584 -0.480 0.000 1.152 84 A CA 0.830 52.694 52.037 -0.288 0.000 0.716 84 A CB -0.411 18.354 19.000 -0.391 0.000 0.794 84 A HN 0.306 nan 8.150 nan 0.000 0.465 85 Y N -2.014 118.276 120.300 -0.018 0.000 2.527 85 Y HA 0.103 4.653 4.550 0.000 0.000 0.247 85 Y C 2.232 178.120 175.900 -0.020 0.000 1.138 85 Y CA 0.304 58.387 58.100 -0.028 0.000 1.228 85 Y CB -0.241 38.179 38.460 -0.066 0.000 1.252 85 Y HN 0.165 nan 8.280 nan 0.000 0.531 86 T N 0.196 114.798 114.554 0.081 0.000 2.653 86 T HA -0.208 4.142 4.350 0.000 0.000 0.268 86 T C 1.274 175.992 174.700 0.029 0.000 1.035 86 T CA 2.249 64.377 62.100 0.047 0.000 1.154 86 T CB -0.147 68.734 68.868 0.023 0.000 0.862 86 T HN 0.308 nan 8.240 nan 0.000 0.441 87 D N 0.630 121.040 120.400 0.017 0.000 2.103 87 D HA 0.052 4.692 4.640 0.000 0.000 0.199 87 D C 2.204 178.521 176.300 0.029 0.000 0.978 87 D CA 0.417 54.420 54.000 0.006 0.000 0.829 87 D CB -0.500 40.295 40.800 -0.009 0.000 0.981 87 D HN 0.227 nan 8.370 nan 0.000 0.464 88 L N 0.709 121.978 121.223 0.076 0.000 2.081 88 L HA -0.226 4.114 4.340 0.000 0.000 0.212 88 L C 2.372 179.388 176.870 0.244 0.000 1.080 88 L CA 1.220 56.162 54.840 0.171 0.000 0.754 88 L CB -0.289 41.931 42.059 0.268 0.000 0.893 88 L HN 0.055 nan 8.230 nan 0.000 0.433 89 S N -1.549 114.237 115.700 0.143 0.000 2.406 89 S HA -0.147 4.323 4.470 0.000 0.000 0.228 89 S C 1.831 176.394 174.600 -0.062 0.000 1.020 89 S CA 1.728 59.981 58.200 0.089 0.000 0.965 89 S CB -0.004 63.234 63.200 0.064 0.000 0.798 89 S HN 0.451 nan 8.310 nan 0.000 0.488 90 T N 2.491 117.007 114.554 -0.063 0.000 2.851 90 T HA 0.050 4.400 4.350 0.000 0.000 0.262 90 T C 1.663 176.285 174.700 -0.130 0.000 1.043 90 T CA 1.142 63.169 62.100 -0.123 0.000 1.140 90 T CB -0.451 68.377 68.868 -0.067 0.000 0.872 90 T HN 0.317 nan 8.240 nan 0.000 0.446 91 L N 0.964 122.135 121.223 -0.086 0.000 1.990 91 L HA -0.192 4.149 4.340 0.000 0.000 0.213 91 L C 2.158 178.908 176.870 -0.200 0.000 1.072 91 L CA 2.065 56.821 54.840 -0.140 0.000 0.755 91 L CB -0.670 41.299 42.059 -0.150 0.000 0.889 91 L HN 0.355 nan 8.230 nan 0.000 0.432 92 H N -1.991 117.046 119.070 -0.056 0.000 2.423 92 H HA -0.074 4.482 4.556 0.000 0.000 0.297 92 H C 2.416 177.675 175.328 -0.114 0.000 1.075 92 H CA 1.446 57.505 56.048 0.017 0.000 1.342 92 H CB 0.100 30.001 29.762 0.231 0.000 1.395 92 H HN 0.506 nan 8.280 nan 0.000 0.530 93 S N -0.018 115.494 115.700 -0.313 0.000 2.371 93 S HA -0.058 4.412 4.470 0.000 0.000 0.219 93 S C 1.826 176.206 174.600 -0.366 0.000 1.040 93 S CA 0.717 58.518 58.200 -0.665 0.000 0.958 93 S CB 0.172 62.644 63.200 -1.213 0.000 0.860 93 S HN 0.425 nan 8.310 nan 0.000 0.487 94 E N 0.295 120.314 120.200 -0.302 0.000 2.250 94 E HA 0.094 4.444 4.350 0.000 0.000 0.192 94 E C 2.038 178.386 176.600 -0.421 0.000 0.986 94 E CA 0.469 56.712 56.400 -0.262 0.000 0.849 94 E CB 0.132 29.760 29.700 -0.120 0.000 0.797 94 E HN 0.481 nan 8.360 nan 0.000 0.482 95 K N 0.249 120.439 120.400 -0.350 0.000 2.202 95 K HA 0.119 4.439 4.320 0.000 0.000 0.201 95 K C 1.882 178.290 176.600 -0.319 0.000 1.051 95 K CA 0.508 56.632 56.287 -0.272 0.000 0.977 95 K CB 0.393 32.809 32.500 -0.140 0.000 0.792 95 K HN 0.036 nan 8.250 nan 0.000 0.469 96 L N -0.652 120.390 121.223 -0.301 0.000 2.556 96 L HA 0.191 4.532 4.340 0.000 0.000 0.226 96 L C -0.279 176.648 176.870 0.095 0.000 1.089 96 L CA -0.158 54.642 54.840 -0.065 0.000 0.864 96 L CB -0.227 41.788 42.059 -0.073 0.000 1.067 96 L HN 0.285 nan 8.230 nan 0.000 0.477 97 H N -0.432 118.696 119.070 0.096 0.000 2.819 97 H HA -0.096 4.460 4.556 0.000 0.000 0.315 97 H C -0.213 175.242 175.328 0.211 0.000 1.242 97 H CA 0.063 56.207 56.048 0.160 0.000 1.157 97 H CB -1.934 27.915 29.762 0.145 0.000 1.451 97 H HN 0.105 nan 8.280 nan 0.000 0.430 98 V N 1.403 121.409 119.914 0.152 0.000 2.498 98 V HA 0.044 4.164 4.120 0.000 0.000 0.279 98 V C 1.050 177.080 176.094 -0.108 0.000 1.048 98 V CA -0.374 61.809 62.300 -0.195 0.000 0.967 98 V CB 1.976 33.596 31.823 -0.338 0.000 0.988 98 V HN 0.299 nan 8.190 nan 0.000 0.473 99 D N 6.780 127.099 120.400 -0.136 0.000 2.371 99 D HA 0.146 4.786 4.640 0.000 0.000 0.256 99 D C -1.682 174.232 176.300 -0.644 0.000 1.193 99 D CA -1.731 52.121 54.000 -0.247 0.000 0.881 99 D CB 2.054 42.832 40.800 -0.036 0.000 1.143 99 D HN 0.226 nan 8.370 nan 0.000 0.473 100 P HA -0.098 nan 4.420 nan 0.000 0.222 100 P C 0.814 177.650 177.300 -0.774 0.000 1.147 100 P CA 0.675 63.024 63.100 -1.251 0.000 0.790 100 P CB 0.273 31.388 31.700 -0.976 0.000 0.780 101 D N -0.225 119.909 120.400 -0.444 0.000 2.221 101 D HA -0.173 4.467 4.640 0.000 0.000 0.204 101 D C 1.413 177.594 176.300 -0.199 0.000 0.982 101 D CA 1.219 55.074 54.000 -0.242 0.000 0.857 101 D CB -0.760 39.952 40.800 -0.147 0.000 0.934 101 D HN 0.136 nan 8.370 nan 0.000 0.475 102 N N -1.226 117.316 118.700 -0.262 0.000 2.364 102 N HA -0.099 4.641 4.740 0.000 0.000 0.183 102 N C 0.960 176.441 175.510 -0.047 0.000 1.022 102 N CA 0.402 53.380 53.050 -0.121 0.000 0.883 102 N CB -0.070 38.374 38.487 -0.071 0.000 0.965 102 N HN 0.155 nan 8.380 nan 0.000 0.438 103 F N 1.365 121.251 119.950 -0.106 0.000 2.171 103 F HA -0.058 4.470 4.527 0.000 0.000 0.300 103 F C 2.034 177.767 175.800 -0.111 0.000 1.090 103 F CA 0.868 58.792 58.000 -0.127 0.000 1.293 103 F CB -0.568 38.330 39.000 -0.170 0.000 1.013 103 F HN -0.079 nan 8.300 nan 0.000 0.486 104 K N 0.219 120.655 120.400 0.060 0.000 2.097 104 K HA -0.091 4.229 4.320 0.000 0.000 0.205 104 K C 2.080 178.668 176.600 -0.021 0.000 1.050 104 K CA 1.014 57.301 56.287 -0.001 0.000 0.938 104 K CB -0.365 32.114 32.500 -0.035 0.000 0.718 104 K HN 0.226 nan 8.250 nan 0.000 0.442 105 L N 0.115 121.295 121.223 -0.071 0.000 2.044 105 L HA -0.103 4.237 4.340 0.000 0.000 0.205 105 L C 2.272 179.157 176.870 0.025 0.000 1.075 105 L CA 0.491 55.238 54.840 -0.156 0.000 0.747 105 L CB -0.445 41.341 42.059 -0.455 0.000 0.903 105 L HN 0.142 nan 8.230 nan 0.000 0.435 106 L N -0.568 120.690 121.223 0.059 0.000 2.131 106 L HA -0.154 4.186 4.340 0.000 0.000 0.210 106 L C 2.564 179.484 176.870 0.083 0.000 1.092 106 L CA 1.574 56.473 54.840 0.098 0.000 0.759 106 L CB -0.432 41.698 42.059 0.119 0.000 0.903 106 L HN 0.065 nan 8.230 nan 0.000 0.435 107 S N -0.337 115.396 115.700 0.055 0.000 2.359 107 S HA -0.204 4.266 4.470 0.000 0.000 0.224 107 S C 1.610 176.258 174.600 0.080 0.000 1.035 107 S CA 1.492 59.713 58.200 0.035 0.000 1.018 107 S CB -0.432 62.758 63.200 -0.017 0.000 0.876 107 S HN 0.558 nan 8.310 nan 0.000 0.448 108 D N 0.356 120.809 120.400 0.088 0.000 2.178 108 D HA -0.055 4.585 4.640 0.000 0.000 0.201 108 D C 1.917 178.292 176.300 0.125 0.000 0.980 108 D CA 0.687 54.759 54.000 0.119 0.000 0.842 108 D CB -0.303 40.578 40.800 0.134 0.000 0.948 108 D HN 0.371 nan 8.370 nan 0.000 0.472 109 C N -0.043 119.332 119.300 0.125 0.000 2.467 109 C HA 0.087 4.547 4.460 0.000 0.000 0.279 109 C C 2.765 177.788 174.990 0.055 0.000 1.347 109 C CA -0.271 58.799 59.018 0.087 0.000 1.748 109 C CB -0.733 27.063 27.740 0.093 0.000 1.977 109 C HN 0.337 nan 8.230 nan 0.000 0.501 110 I N 0.659 121.281 120.570 0.088 0.000 2.202 110 I HA -0.185 3.985 4.170 0.000 0.000 0.242 110 I C 2.586 178.776 176.117 0.123 0.000 1.091 110 I CA 1.544 62.907 61.300 0.105 0.000 1.368 110 I CB -0.889 37.212 38.000 0.167 0.000 1.058 110 I HN 0.262 nan 8.210 nan 0.000 0.410 111 T N 1.135 115.813 114.554 0.207 0.000 2.720 111 T HA -0.151 4.200 4.350 0.000 0.000 0.268 111 T C 1.897 176.555 174.700 -0.069 0.000 1.037 111 T CA 1.514 63.745 62.100 0.218 0.000 1.144 111 T CB -0.240 68.804 68.868 0.293 0.000 0.864 111 T HN 0.229 nan 8.240 nan 0.000 0.444 112 I N 0.392 120.941 120.570 -0.034 0.000 2.439 112 I HA -0.086 4.084 4.170 0.000 0.000 0.251 112 I C 2.237 178.253 176.117 -0.169 0.000 1.139 112 I CA 0.604 61.845 61.300 -0.098 0.000 1.438 112 I CB -0.032 37.953 38.000 -0.025 0.000 1.085 112 I HN 0.095 nan 8.210 nan 0.000 0.427 113 V N 0.274 120.104 119.914 -0.141 0.000 2.407 113 V HA -0.212 3.908 4.120 0.000 0.000 0.245 113 V C 2.268 178.215 176.094 -0.244 0.000 1.041 113 V CA 1.203 63.410 62.300 -0.155 0.000 1.040 113 V CB -0.397 31.366 31.823 -0.099 0.000 0.671 113 V HN 0.340 nan 8.190 nan 0.000 0.455 114 L N 1.241 122.267 121.223 -0.328 0.000 2.046 114 L HA -0.070 4.270 4.340 0.000 0.000 0.208 114 L C 2.465 178.952 176.870 -0.638 0.000 1.077 114 L CA 2.352 56.911 54.840 -0.468 0.000 0.747 114 L CB -1.032 40.665 42.059 -0.603 0.000 0.896 114 L HN 0.219 nan 8.230 nan 0.000 0.432 115 A N -0.321 121.948 122.820 -0.920 0.000 1.908 115 A HA -0.176 4.144 4.320 0.000 0.000 0.218 115 A C 2.486 179.806 177.584 -0.440 0.000 1.181 115 A CA 2.164 53.550 52.037 -1.085 0.000 0.627 115 A CB -1.284 17.153 19.000 -0.939 0.000 0.818 115 A HN 0.610 nan 8.150 nan 0.000 0.445 116 A N 0.041 122.681 122.820 -0.300 0.000 1.859 116 A HA -0.235 4.085 4.320 0.000 0.000 0.217 116 A C 2.097 179.590 177.584 -0.151 0.000 1.198 116 A CA 2.677 54.610 52.037 -0.172 0.000 0.629 116 A CB -0.547 18.372 19.000 -0.136 0.000 0.830 116 A HN 0.503 nan 8.150 nan 0.000 0.446 117 K N -0.506 119.787 120.400 -0.179 0.000 2.032 117 K HA -0.027 4.293 4.320 0.000 0.000 0.209 117 K C 1.891 178.411 176.600 -0.133 0.000 1.048 117 K CA 2.176 58.376 56.287 -0.147 0.000 0.927 117 K CB -0.401 32.000 32.500 -0.166 0.000 0.712 117 K HN 0.452 nan 8.250 nan 0.000 0.441 118 M N -0.257 119.242 119.600 -0.169 0.000 2.558 118 M HA 0.077 4.557 4.480 0.000 0.000 0.255 118 M C 1.202 177.487 176.300 -0.024 0.000 1.113 118 M CA 0.688 55.931 55.300 -0.095 0.000 1.097 118 M CB -0.287 32.279 32.600 -0.056 0.000 1.426 118 M HN 0.465 nan 8.290 nan 0.000 0.488 119 G N 0.675 109.456 108.800 -0.030 0.000 2.684 119 G HA2 -0.465 3.495 3.960 0.000 0.000 0.342 119 G HA3 -0.465 3.495 3.960 0.000 0.000 0.342 119 G C 0.558 175.528 174.900 0.118 0.000 1.316 119 G CA 1.299 46.420 45.100 0.035 0.000 0.994 119 G HN 0.572 nan 8.290 nan 0.000 0.541 120 H N 1.440 120.524 119.070 0.023 0.000 2.387 120 H HA 0.144 4.700 4.556 0.000 0.000 0.299 120 H C 2.820 178.170 175.328 0.036 0.000 1.099 120 H CA 2.989 59.054 56.048 0.028 0.000 1.315 120 H CB -0.829 28.936 29.762 0.006 0.000 1.380 120 H HN 0.853 nan 8.280 nan 0.000 0.513 121 A N -0.168 122.566 122.820 -0.144 0.000 2.186 121 A HA -0.104 4.216 4.320 0.000 0.000 0.219 121 A C 1.007 178.538 177.584 -0.088 0.000 1.159 121 A CA 0.446 52.372 52.037 -0.186 0.000 0.680 121 A CB -1.161 17.777 19.000 -0.103 0.000 0.787 121 A HN 0.427 nan 8.150 nan 0.000 0.467 122 F N 2.881 122.735 119.950 -0.161 0.000 2.661 122 F HA 0.234 4.762 4.527 0.000 0.000 0.356 122 F C 1.195 176.938 175.800 -0.095 0.000 1.244 122 F CA -0.189 57.737 58.000 -0.123 0.000 1.290 122 F CB -0.531 38.410 39.000 -0.098 0.000 1.677 122 F HN 0.169 nan 8.300 nan 0.000 0.649 123 T N -0.033 114.338 114.554 -0.306 0.000 2.788 123 T HA 0.451 4.801 4.350 0.000 0.000 0.287 123 T C 1.496 176.012 174.700 -0.307 0.000 1.007 123 T CA -0.281 61.674 62.100 -0.242 0.000 1.005 123 T CB 1.417 70.167 68.868 -0.196 0.000 1.012 123 T HN 0.417 nan 8.240 nan 0.000 0.530 124 A N 0.682 123.402 122.820 -0.166 0.000 1.908 124 A HA -0.119 4.201 4.320 0.000 0.000 0.218 124 A C 2.274 179.772 177.584 -0.144 0.000 1.181 124 A CA 1.896 53.853 52.037 -0.133 0.000 0.627 124 A CB -1.134 17.833 19.000 -0.055 0.000 0.818 124 A HN 1.061 nan 8.150 nan 0.000 0.445 125 E N -1.006 119.120 120.200 -0.123 0.000 2.150 125 E HA -0.115 4.235 4.350 0.000 0.000 0.193 125 E C 1.680 178.209 176.600 -0.118 0.000 0.985 125 E CA 1.572 57.920 56.400 -0.087 0.000 0.814 125 E CB -0.765 28.900 29.700 -0.057 0.000 0.752 125 E HN 0.379 nan 8.360 nan 0.000 0.466 126 T N 0.720 115.141 114.554 -0.222 0.000 2.708 126 T HA -0.239 4.111 4.350 0.000 0.000 0.266 126 T C 1.813 176.307 174.700 -0.344 0.000 1.037 126 T CA 1.561 63.490 62.100 -0.285 0.000 1.146 126 T CB -0.269 68.341 68.868 -0.430 0.000 0.865 126 T HN 0.311 nan 8.240 nan 0.000 0.435 127 Q N 0.379 119.832 119.800 -0.579 0.000 2.061 127 Q HA -0.120 4.220 4.340 0.000 0.000 0.204 127 Q C 2.576 178.566 176.000 -0.017 0.000 0.984 127 Q CA 1.800 57.356 55.803 -0.412 0.000 0.846 127 Q CB -0.580 27.944 28.738 -0.357 0.000 0.902 127 Q HN 0.575 nan 8.270 nan 0.000 0.421 128 G N 0.291 109.075 108.800 -0.026 0.000 2.446 128 G HA2 -0.275 3.685 3.960 0.000 0.000 0.217 128 G HA3 -0.275 3.685 3.960 0.000 0.000 0.217 128 G C 1.455 176.427 174.900 0.120 0.000 1.168 128 G CA 1.054 46.183 45.100 0.048 0.000 0.771 128 G HN 0.514 nan 8.290 nan 0.000 0.551 129 A N 0.091 122.989 122.820 0.130 0.000 1.898 129 A HA 0.112 4.432 4.320 0.000 0.000 0.216 129 A C 2.192 179.960 177.584 0.308 0.000 1.181 129 A CA 1.550 53.721 52.037 0.224 0.000 0.620 129 A CB -0.521 18.577 19.000 0.162 0.000 0.819 129 A HN 0.355 nan 8.150 nan 0.000 0.442 130 F N 0.760 120.780 119.950 0.116 0.000 2.113 130 F HA -0.153 4.374 4.527 0.000 0.000 0.297 130 F C 2.557 178.509 175.800 0.253 0.000 1.103 130 F CA 2.040 60.145 58.000 0.176 0.000 1.248 130 F CB -0.402 38.686 39.000 0.146 0.000 0.999 130 F HN 0.303 nan 8.300 nan 0.000 0.475 131 Q N 0.009 119.925 119.800 0.193 0.000 2.124 131 Q HA -0.250 4.090 4.340 0.000 0.000 0.202 131 Q C 2.267 178.308 176.000 0.069 0.000 0.977 131 Q CA 1.722 57.575 55.803 0.083 0.000 0.850 131 Q CB -0.344 28.468 28.738 0.123 0.000 0.901 131 Q HN 0.427 nan 8.270 nan 0.000 0.429 132 K N 0.440 120.934 120.400 0.156 0.000 2.057 132 K HA -0.191 4.129 4.320 0.000 0.000 0.207 132 K C 1.875 178.654 176.600 0.297 0.000 1.049 132 K CA 1.153 57.547 56.287 0.178 0.000 0.931 132 K CB -0.185 32.444 32.500 0.216 0.000 0.714 132 K HN 0.096 nan 8.250 nan 0.000 0.440 133 F N 1.482 121.582 119.950 0.250 0.000 2.084 133 F HA -0.129 4.398 4.527 0.000 0.000 0.296 133 F C 1.654 177.449 175.800 -0.007 0.000 1.111 133 F CA 1.327 59.454 58.000 0.212 0.000 1.224 133 F CB -0.262 38.755 39.000 0.029 0.000 0.991 133 F HN -0.047 nan 8.300 nan 0.000 0.471 134 L N 0.033 121.112 121.223 -0.239 0.000 2.127 134 L HA -0.243 4.098 4.340 0.000 0.000 0.211 134 L C 2.696 179.398 176.870 -0.280 0.000 1.089 134 L CA 1.148 55.769 54.840 -0.365 0.000 0.757 134 L CB -1.162 40.702 42.059 -0.326 0.000 0.899 134 L HN 0.346 nan 8.230 nan 0.000 0.434 135 A N -0.197 122.526 122.820 -0.161 0.000 1.897 135 A HA -0.069 4.251 4.320 0.000 0.000 0.215 135 A C 2.536 180.032 177.584 -0.146 0.000 1.181 135 A CA 1.397 53.364 52.037 -0.116 0.000 0.620 135 A CB -0.494 18.474 19.000 -0.055 0.000 0.821 135 A HN 0.383 nan 8.150 nan 0.000 0.443 136 A N -0.537 122.197 122.820 -0.144 0.000 1.902 136 A HA -0.006 4.314 4.320 0.000 0.000 0.217 136 A C 2.206 179.647 177.584 -0.238 0.000 1.181 136 A CA 1.720 53.686 52.037 -0.119 0.000 0.623 136 A CB -0.946 18.078 19.000 0.041 0.000 0.818 136 A HN 0.363 nan 8.150 nan 0.000 0.443 137 V N -0.504 119.132 119.914 -0.464 0.000 2.407 137 V HA -0.214 3.906 4.120 0.000 0.000 0.248 137 V C 2.524 178.296 176.094 -0.536 0.000 1.055 137 V CA 1.985 63.887 62.300 -0.664 0.000 1.049 137 V CB -0.427 30.870 31.823 -0.877 0.000 0.662 137 V HN 0.376 nan 8.190 nan 0.000 0.455 138 V N -1.120 118.581 119.914 -0.354 0.000 2.548 138 V HA -0.176 3.944 4.120 0.000 0.000 0.249 138 V C 2.569 178.597 176.094 -0.110 0.000 1.055 138 V CA 1.974 64.143 62.300 -0.219 0.000 1.065 138 V CB -0.033 31.734 31.823 -0.094 0.000 0.681 138 V HN 0.585 nan 8.190 nan 0.000 0.462 139 S N -0.117 115.516 115.700 -0.111 0.000 2.368 139 S HA -0.186 4.284 4.470 0.000 0.000 0.225 139 S C 2.178 176.756 174.600 -0.037 0.000 1.030 139 S CA 1.609 59.777 58.200 -0.054 0.000 0.999 139 S CB -0.243 62.926 63.200 -0.051 0.000 0.844 139 S HN 0.635 nan 8.310 nan 0.000 0.459 140 A N 1.231 124.000 122.820 -0.085 0.000 1.902 140 A HA 0.037 4.357 4.320 0.000 0.000 0.217 140 A C 2.137 179.703 177.584 -0.030 0.000 1.181 140 A CA 1.313 53.328 52.037 -0.037 0.000 0.623 140 A CB -0.748 18.240 19.000 -0.021 0.000 0.818 140 A HN 0.558 nan 8.150 nan 0.000 0.443 141 L N -0.858 120.263 121.223 -0.169 0.000 2.141 141 L HA -0.088 4.252 4.340 0.000 0.000 0.209 141 L C 2.473 179.504 176.870 0.269 0.000 1.094 141 L CA 0.960 55.708 54.840 -0.153 0.000 0.763 141 L CB -0.447 41.120 42.059 -0.820 0.000 0.908 141 L HN 0.503 nan 8.230 nan 0.000 0.437 142 G N -1.152 107.825 108.800 0.296 0.000 2.985 142 G HA2 -0.087 3.873 3.960 0.000 0.000 0.209 142 G HA3 -0.087 3.873 3.960 0.000 0.000 0.209 142 G C 1.529 176.626 174.900 0.329 0.000 1.165 142 G CA -0.230 45.110 45.100 0.400 0.000 0.776 142 G HN 0.148 nan 8.290 nan 0.000 0.541 143 K N 0.092 120.596 120.400 0.173 0.000 2.026 143 K HA -0.059 4.261 4.320 0.000 0.000 0.208 143 K C 1.515 178.088 176.600 -0.046 0.000 1.048 143 K CA 0.873 57.194 56.287 0.056 0.000 0.929 143 K CB 0.083 32.605 32.500 0.036 0.000 0.713 143 K HN 0.154 nan 8.250 nan 0.000 0.439 144 Q N 0.162 119.912 119.800 -0.083 0.000 2.239 144 Q HA 0.029 4.369 4.340 0.000 0.000 0.219 144 Q C -0.893 174.828 176.000 -0.465 0.000 0.901 144 Q CA 0.235 55.861 55.803 -0.295 0.000 0.949 144 Q CB -0.048 28.586 28.738 -0.174 0.000 1.038 144 Q HN 0.259 nan 8.270 nan 0.000 0.458 145 Y N 1.445 121.562 120.300 -0.306 0.000 2.326 145 Y HA 0.258 4.808 4.550 0.000 0.000 0.337 145 Y C 0.835 176.638 175.900 -0.161 0.000 1.023 145 Y CA -0.205 57.799 58.100 -0.161 0.000 1.143 145 Y CB 0.637 39.071 38.460 -0.043 0.000 1.183 145 Y HN 0.186 nan 8.280 nan 0.000 0.485 146 H N 0.000 119.165 119.070 0.158 0.000 2.539 146 H HA 0.000 4.556 4.556 0.000 0.000 0.296 146 H CA 0.000 56.110 56.048 0.103 0.000 1.023 146 H CB 0.000 29.804 29.762 0.070 0.000 1.292 146 H HN 0.000 nan 8.280 nan 0.000 0.496