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 3vhb_1_B DATA FIRST_RESID 2 DATA SEQUENCE LDQQTINIIK ATVPVLKEHG VTITTTFYKN LFAKHPEVRP LFXXXXXXXX DATA SEQUENCE XQPKALAMTV LAAAQNIENL PAILPAVKKI AVKHCQAGVA AAHYPIVGQE DATA SEQUENCE LLGAIKEVLG DAATDDILDA WGKAYGVIAD VFIQVEADLY AQAV VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 L HA 0.000 nan 4.340 nan 0.000 0.249 2 L C 0.000 176.846 176.870 -0.040 0.000 1.165 2 L CA 0.000 54.814 54.840 -0.043 0.000 0.813 2 L CB 0.000 42.022 42.059 -0.062 0.000 0.961 3 D N 0.951 121.326 120.400 -0.041 0.000 2.232 3 D HA 0.242 4.880 4.640 -0.003 0.000 0.242 3 D C -0.252 176.023 176.300 -0.042 0.000 1.093 3 D CA -0.512 53.466 54.000 -0.035 0.000 0.845 3 D CB 1.530 42.313 40.800 -0.028 0.000 1.124 3 D HN 0.457 nan 8.370 nan 0.000 0.467 4 Q N 1.621 121.399 119.800 -0.035 0.000 2.426 4 Q HA -0.046 4.292 4.340 -0.003 0.000 0.253 4 Q C 0.372 176.353 176.000 -0.031 0.000 1.313 4 Q CA 0.882 56.664 55.803 -0.035 0.000 0.902 4 Q CB -0.143 28.579 28.738 -0.026 0.000 1.563 4 Q HN 0.674 nan 8.270 nan 0.000 0.517 5 Q N 0.607 120.383 119.800 -0.039 0.000 1.830 5 Q HA -0.077 4.261 4.340 -0.003 0.000 0.149 5 Q C 0.401 176.373 176.000 -0.048 0.000 0.679 5 Q CA 0.762 56.545 55.803 -0.033 0.000 0.791 5 Q CB -0.255 28.467 28.738 -0.026 0.000 1.115 5 Q HN 0.506 nan 8.270 nan 0.000 0.327 6 T N 2.061 116.576 114.554 -0.064 0.000 2.852 6 T HA 0.203 4.551 4.350 -0.003 0.000 0.256 6 T C 1.945 176.561 174.700 -0.140 0.000 1.038 6 T CA 1.293 63.334 62.100 -0.099 0.000 1.141 6 T CB -0.139 68.673 68.868 -0.092 0.000 0.869 6 T HN 0.310 nan 8.240 nan 0.000 0.439 7 I N 1.920 122.422 120.570 -0.113 0.000 2.151 7 I HA -0.258 3.910 4.170 -0.003 0.000 0.243 7 I C 2.208 178.268 176.117 -0.096 0.000 1.080 7 I CA 1.502 62.733 61.300 -0.115 0.000 1.339 7 I CB -0.599 37.355 38.000 -0.077 0.000 1.039 7 I HN 0.350 nan 8.210 nan 0.000 0.409 8 N N 0.988 119.649 118.700 -0.064 0.000 2.166 8 N HA -0.152 4.586 4.740 -0.003 0.000 0.186 8 N C 1.943 177.432 175.510 -0.035 0.000 1.019 8 N CA 1.139 54.165 53.050 -0.039 0.000 0.856 8 N CB -0.141 38.333 38.487 -0.022 0.000 0.993 8 N HN 0.327 nan 8.380 nan 0.000 0.426 9 I N 0.784 121.322 120.570 -0.053 0.000 2.394 9 I HA -0.192 3.977 4.170 -0.003 0.000 0.251 9 I C 1.793 177.871 176.117 -0.065 0.000 1.136 9 I CA 0.524 61.804 61.300 -0.034 0.000 1.425 9 I CB -0.141 37.836 38.000 -0.038 0.000 1.079 9 I HN 0.124 nan 8.210 nan 0.000 0.425 10 I N 1.284 121.717 120.570 -0.228 0.000 2.142 10 I HA -0.261 3.907 4.170 -0.003 0.000 0.240 10 I C 2.470 178.555 176.117 -0.054 0.000 1.078 10 I CA 1.677 62.741 61.300 -0.393 0.000 1.343 10 I CB -1.202 36.464 38.000 -0.558 0.000 1.046 10 I HN 0.214 nan 8.210 nan 0.000 0.405 11 K N 0.697 121.072 120.400 -0.041 0.000 2.032 11 K HA -0.169 4.149 4.320 -0.003 0.000 0.209 11 K C 2.165 178.806 176.600 0.069 0.000 1.048 11 K CA 1.757 58.058 56.287 0.024 0.000 0.927 11 K CB -0.301 32.199 32.500 -0.000 0.000 0.712 11 K HN 0.326 nan 8.250 nan 0.000 0.441 12 A N 1.051 123.909 122.820 0.063 0.000 1.933 12 A HA -0.162 4.156 4.320 -0.003 0.000 0.218 12 A C 2.184 179.844 177.584 0.126 0.000 1.175 12 A CA 2.255 54.340 52.037 0.080 0.000 0.628 12 A CB -0.784 18.253 19.000 0.062 0.000 0.814 12 A HN 0.508 nan 8.150 nan 0.000 0.444 13 T N -3.786 110.892 114.554 0.207 0.000 3.037 13 T HA 0.102 4.450 4.350 -0.003 0.000 0.251 13 T C 1.591 176.464 174.700 0.287 0.000 1.079 13 T CA 0.701 62.962 62.100 0.270 0.000 1.067 13 T CB -0.168 68.942 68.868 0.404 0.000 0.948 13 T HN 0.192 nan 8.240 nan 0.000 0.496 14 V N 2.958 123.086 119.914 0.357 0.000 2.380 14 V HA -0.076 4.043 4.120 -0.003 0.000 0.251 14 V C -0.658 175.518 176.094 0.135 0.000 1.063 14 V CA 1.886 64.368 62.300 0.304 0.000 1.055 14 V CB -0.918 31.098 31.823 0.321 0.000 0.657 14 V HN 0.333 nan 8.190 nan 0.000 0.455 15 P HA -0.099 nan 4.420 nan 0.000 0.215 15 P C 1.940 179.257 177.300 0.028 0.000 1.157 15 P CA 2.012 65.144 63.100 0.053 0.000 0.863 15 P CB -0.166 31.563 31.700 0.049 0.000 0.787 16 V N -0.189 119.756 119.914 0.052 0.000 2.255 16 V HA -0.263 3.856 4.120 -0.003 0.000 0.247 16 V C 2.498 178.633 176.094 0.069 0.000 1.051 16 V CA 1.807 64.136 62.300 0.048 0.000 1.018 16 V CB -1.633 30.248 31.823 0.097 0.000 0.641 16 V HN 0.052 nan 8.190 nan 0.000 0.445 17 L N -0.276 120.967 121.223 0.034 0.000 2.013 17 L HA -0.209 4.129 4.340 -0.003 0.000 0.212 17 L C 2.760 179.621 176.870 -0.014 0.000 1.073 17 L CA 1.797 56.613 54.840 -0.040 0.000 0.753 17 L CB -0.782 41.117 42.059 -0.266 0.000 0.890 17 L HN 0.301 nan 8.230 nan 0.000 0.432 18 K N 0.711 121.102 120.400 -0.014 0.000 2.097 18 K HA -0.249 4.069 4.320 -0.003 0.000 0.206 18 K C 1.979 178.556 176.600 -0.038 0.000 1.049 18 K CA 1.914 58.193 56.287 -0.013 0.000 0.933 18 K CB -0.037 32.466 32.500 0.005 0.000 0.717 18 K HN 0.279 nan 8.250 nan 0.000 0.442 19 E N 0.407 120.550 120.200 -0.096 0.000 2.097 19 E HA -0.202 4.146 4.350 -0.003 0.000 0.196 19 E C 1.161 177.635 176.600 -0.210 0.000 1.000 19 E CA 1.660 57.941 56.400 -0.199 0.000 0.804 19 E CB -0.251 29.255 29.700 -0.324 0.000 0.740 19 E HN 0.421 nan 8.360 nan 0.000 0.454 20 H N -0.757 118.295 119.070 -0.031 0.000 2.538 20 H HA 0.244 4.798 4.556 -0.004 0.000 0.286 20 H C 1.623 176.930 175.328 -0.036 0.000 1.035 20 H CA 0.421 56.449 56.048 -0.033 0.000 1.169 20 H CB 0.121 29.855 29.762 -0.047 0.000 1.417 20 H HN 0.368 nan 8.280 nan 0.000 0.567 21 G N 1.355 110.191 108.800 0.060 0.000 2.599 21 G HA2 -0.313 3.645 3.960 -0.003 0.000 0.219 21 G HA3 -0.313 3.645 3.960 -0.003 0.000 0.219 21 G C 1.785 176.710 174.900 0.041 0.000 1.193 21 G CA 1.658 46.774 45.100 0.027 0.000 0.778 21 G HN 0.286 nan 8.290 nan 0.000 0.589 22 V N 1.019 120.960 119.914 0.046 0.000 2.231 22 V HA -0.279 3.839 4.120 -0.003 0.000 0.250 22 V C 3.128 179.258 176.094 0.061 0.000 1.058 22 V CA 2.735 65.066 62.300 0.051 0.000 1.022 22 V CB -1.451 30.396 31.823 0.040 0.000 0.640 22 V HN 0.471 nan 8.190 nan 0.000 0.445 23 T N 0.201 114.792 114.554 0.060 0.000 2.746 23 T HA -0.113 4.235 4.350 -0.003 0.000 0.267 23 T C 1.832 176.557 174.700 0.043 0.000 1.039 23 T CA 1.899 64.028 62.100 0.049 0.000 1.142 23 T CB -0.363 68.531 68.868 0.044 0.000 0.866 23 T HN 0.372 nan 8.240 nan 0.000 0.444 24 I N 1.279 121.867 120.570 0.031 0.000 2.179 24 I HA -0.193 3.975 4.170 -0.003 0.000 0.242 24 I C 2.757 178.919 176.117 0.075 0.000 1.088 24 I CA 1.141 62.446 61.300 0.008 0.000 1.357 24 I CB -0.831 37.139 38.000 -0.050 0.000 1.051 24 I HN 0.246 nan 8.210 nan 0.000 0.409 25 T N 0.333 114.947 114.554 0.100 0.000 2.607 25 T HA -0.235 4.113 4.350 -0.003 0.000 0.267 25 T C 1.973 176.872 174.700 0.331 0.000 1.049 25 T CA 2.519 64.749 62.100 0.218 0.000 1.162 25 T CB -0.746 68.236 68.868 0.191 0.000 0.863 25 T HN 0.565 nan 8.240 nan 0.000 0.424 26 T N 0.555 115.230 114.554 0.203 0.000 2.746 26 T HA -0.127 4.221 4.350 -0.003 0.000 0.267 26 T C 2.125 176.905 174.700 0.133 0.000 1.039 26 T CA 1.754 63.955 62.100 0.169 0.000 1.142 26 T CB -1.177 67.745 68.868 0.091 0.000 0.866 26 T HN 0.317 nan 8.240 nan 0.000 0.444 27 T N 1.634 116.243 114.554 0.092 0.000 2.788 27 T HA 0.017 4.365 4.350 -0.003 0.000 0.268 27 T C 1.339 176.059 174.700 0.035 0.000 1.044 27 T CA 1.240 63.368 62.100 0.045 0.000 1.139 27 T CB -0.608 68.275 68.868 0.025 0.000 0.867 27 T HN 0.435 nan 8.240 nan 0.000 0.454 28 F N 1.207 121.110 119.950 -0.077 0.000 2.069 28 F HA -0.151 4.374 4.527 -0.003 0.000 0.298 28 F C 1.977 177.603 175.800 -0.290 0.000 1.113 28 F CA 1.064 58.937 58.000 -0.211 0.000 1.214 28 F CB -0.761 38.057 39.000 -0.303 0.000 0.978 28 F HN 0.135 nan 8.300 nan 0.000 0.474 29 Y N 0.855 120.942 120.300 -0.354 0.000 2.097 29 Y HA -0.260 4.289 4.550 -0.003 0.000 0.282 29 Y C 2.737 178.461 175.900 -0.294 0.000 1.152 29 Y CA 2.282 60.092 58.100 -0.484 0.000 1.136 29 Y CB -1.021 37.369 38.460 -0.116 0.000 0.975 29 Y HN 0.092 nan 8.280 nan 0.000 0.498 30 K N 0.202 120.628 120.400 0.043 0.000 2.059 30 K HA -0.273 4.045 4.320 -0.003 0.000 0.212 30 K C 1.723 178.295 176.600 -0.047 0.000 1.050 30 K CA 2.112 58.423 56.287 0.040 0.000 0.927 30 K CB -0.205 32.303 32.500 0.014 0.000 0.714 30 K HN 0.258 nan 8.250 nan 0.000 0.447 31 N N 0.821 119.431 118.700 -0.150 0.000 2.216 31 N HA -0.139 4.599 4.740 -0.003 0.000 0.183 31 N C 1.705 177.058 175.510 -0.261 0.000 1.017 31 N CA 0.912 53.852 53.050 -0.183 0.000 0.861 31 N CB -0.370 38.022 38.487 -0.159 0.000 0.986 31 N HN 0.179 nan 8.380 nan 0.000 0.428 32 L N 0.447 121.346 121.223 -0.540 0.000 1.955 32 L HA -0.066 4.272 4.340 -0.003 0.000 0.213 32 L C 1.729 178.409 176.870 -0.317 0.000 1.072 32 L CA 1.709 56.169 54.840 -0.634 0.000 0.755 32 L CB -1.018 40.185 42.059 -1.426 0.000 0.888 32 L HN -0.053 nan 8.230 nan 0.000 0.432 33 F N 0.102 119.923 119.950 -0.216 0.000 2.216 33 F HA -0.053 4.473 4.527 -0.003 0.000 0.300 33 F C 2.454 178.197 175.800 -0.096 0.000 1.085 33 F CA 1.041 58.966 58.000 -0.125 0.000 1.326 33 F CB -1.527 37.398 39.000 -0.125 0.000 1.027 33 F HN 0.235 nan 8.300 nan 0.000 0.497 34 A N 0.760 123.612 122.820 0.053 0.000 1.832 34 A HA -0.157 4.161 4.320 -0.003 0.000 0.214 34 A C 2.305 179.832 177.584 -0.095 0.000 1.200 34 A CA 1.424 53.451 52.037 -0.018 0.000 0.610 34 A CB -0.594 18.383 19.000 -0.038 0.000 0.842 34 A HN 0.217 nan 8.150 nan 0.000 0.444 35 K N -0.522 119.759 120.400 -0.197 0.000 2.209 35 K HA -0.101 4.217 4.320 -0.003 0.000 0.204 35 K C -0.264 175.945 176.600 -0.651 0.000 1.048 35 K CA 0.926 56.960 56.287 -0.422 0.000 0.940 35 K CB -0.193 31.982 32.500 -0.542 0.000 0.729 35 K HN 0.672 nan 8.250 nan 0.000 0.451 36 H N -0.158 118.889 119.070 -0.038 0.000 2.607 36 H HA 0.158 4.712 4.556 -0.003 0.000 0.248 36 H C -2.110 173.239 175.328 0.036 0.000 1.355 36 H CA -1.760 54.283 56.048 -0.009 0.000 1.524 36 H CB 1.449 31.193 29.762 -0.031 0.000 1.563 36 H HN -0.076 nan 8.280 nan 0.000 0.509 37 P HA -0.171 nan 4.420 nan 0.000 0.218 37 P C 1.610 178.987 177.300 0.129 0.000 1.149 37 P CA 1.027 64.189 63.100 0.103 0.000 0.817 37 P CB 0.457 32.187 31.700 0.050 0.000 0.785 38 E N 0.972 121.251 120.200 0.130 0.000 2.267 38 E HA -0.122 4.226 4.350 -0.003 0.000 0.197 38 E C 1.655 178.345 176.600 0.149 0.000 0.998 38 E CA 1.600 58.077 56.400 0.129 0.000 0.830 38 E CB -1.273 28.505 29.700 0.130 0.000 0.751 38 E HN 0.291 nan 8.360 nan 0.000 0.491 39 V N -1.319 118.703 119.914 0.180 0.000 3.608 39 V HA 0.166 4.285 4.120 -0.003 0.000 0.269 39 V C 2.054 178.362 176.094 0.358 0.000 1.245 39 V CA 0.249 62.660 62.300 0.185 0.000 1.138 39 V CB -0.438 31.477 31.823 0.154 0.000 0.841 39 V HN -0.011 nan 8.190 nan 0.000 0.451 40 R N 1.408 122.112 120.500 0.339 0.000 2.120 40 R HA 0.008 4.346 4.340 -0.003 0.000 0.234 40 R C -0.262 176.191 176.300 0.256 0.000 1.123 40 R CA 1.691 58.012 56.100 0.367 0.000 0.975 40 R CB -1.878 28.528 30.300 0.177 0.000 0.866 40 R HN 0.513 nan 8.270 nan 0.000 0.446 41 P HA -0.107 nan 4.420 nan 0.000 0.220 41 P C 1.069 178.418 177.300 0.082 0.000 1.148 41 P CA 1.072 64.232 63.100 0.100 0.000 0.803 41 P CB -0.017 31.725 31.700 0.069 0.000 0.782 42 L N -3.022 118.237 121.223 0.060 0.000 2.201 42 L HA -0.042 4.296 4.340 -0.003 0.000 0.212 42 L C 1.147 177.905 176.870 -0.187 0.000 1.105 42 L CA 0.865 55.625 54.840 -0.133 0.000 0.775 42 L CB -0.545 41.315 42.059 -0.331 0.000 0.913 42 L HN -0.055 nan 8.230 nan 0.000 0.440 54 P HA -0.111 nan 4.420 nan 0.000 0.253 54 P C 0.119 177.517 177.300 0.163 0.000 1.159 54 P CA 0.298 63.501 63.100 0.171 0.000 0.779 54 P CB 0.777 32.677 31.700 0.332 0.000 0.745 55 K N 2.938 123.378 120.400 0.065 0.000 2.280 55 K HA -0.088 4.230 4.320 -0.003 0.000 0.202 55 K C 1.578 178.262 176.600 0.141 0.000 1.047 55 K CA 1.299 57.640 56.287 0.089 0.000 0.942 55 K CB -0.444 32.076 32.500 0.033 0.000 0.739 55 K HN 0.504 nan 8.250 nan 0.000 0.457 56 A N 1.789 124.688 122.820 0.131 0.000 2.337 56 A HA 0.050 4.368 4.320 -0.003 0.000 0.227 56 A C 1.735 179.379 177.584 0.101 0.000 1.259 56 A CA -0.079 52.020 52.037 0.103 0.000 0.870 56 A CB -0.315 18.737 19.000 0.086 0.000 0.927 56 A HN 0.161 nan 8.150 nan 0.000 0.497 57 L N -0.553 120.750 121.223 0.133 0.000 2.046 57 L HA -0.136 4.202 4.340 -0.003 0.000 0.208 57 L C 2.231 179.054 176.870 -0.080 0.000 1.077 57 L CA 2.558 57.415 54.840 0.030 0.000 0.747 57 L CB -1.088 40.963 42.059 -0.013 0.000 0.896 57 L HN 0.391 nan 8.230 nan 0.000 0.432 58 A N -0.199 122.570 122.820 -0.084 0.000 1.970 58 A HA -0.131 4.187 4.320 -0.003 0.000 0.216 58 A C 2.108 179.669 177.584 -0.040 0.000 1.170 58 A CA 1.497 53.458 52.037 -0.126 0.000 0.645 58 A CB -0.250 18.661 19.000 -0.147 0.000 0.816 58 A HN 0.520 nan 8.150 nan 0.000 0.447 59 M N -0.340 119.265 119.600 0.008 0.000 2.200 59 M HA -0.016 4.462 4.480 -0.003 0.000 0.265 59 M C 1.984 178.319 176.300 0.059 0.000 1.066 59 M CA 1.816 57.136 55.300 0.034 0.000 1.127 59 M CB -2.429 30.196 32.600 0.042 0.000 1.379 59 M HN 0.260 nan 8.290 nan 0.000 0.420 60 T N 1.849 116.443 114.554 0.066 0.000 2.652 60 T HA -0.087 4.261 4.350 -0.003 0.000 0.267 60 T C 2.236 177.011 174.700 0.124 0.000 1.039 60 T CA 1.705 63.865 62.100 0.100 0.000 1.153 60 T CB -0.496 68.441 68.868 0.114 0.000 0.863 60 T HN 0.146 nan 8.240 nan 0.000 0.428 61 V N 1.622 121.599 119.914 0.105 0.000 2.255 61 V HA -0.165 3.953 4.120 -0.003 0.000 0.247 61 V C 2.558 178.773 176.094 0.202 0.000 1.051 61 V CA 1.622 64.019 62.300 0.162 0.000 1.018 61 V CB -0.747 31.176 31.823 0.166 0.000 0.641 61 V HN 0.445 nan 8.190 nan 0.000 0.445 62 L N -0.097 121.217 121.223 0.152 0.000 2.042 62 L HA -0.230 4.108 4.340 -0.003 0.000 0.210 62 L C 2.759 179.728 176.870 0.166 0.000 1.076 62 L CA 1.713 56.665 54.840 0.187 0.000 0.749 62 L CB -0.924 41.188 42.059 0.089 0.000 0.893 62 L HN 0.405 nan 8.230 nan 0.000 0.432 63 A N 0.085 122.977 122.820 0.120 0.000 1.908 63 A HA -0.234 4.084 4.320 -0.003 0.000 0.218 63 A C 2.532 180.177 177.584 0.101 0.000 1.181 63 A CA 2.041 54.137 52.037 0.098 0.000 0.627 63 A CB -0.710 18.340 19.000 0.084 0.000 0.818 63 A HN 0.441 nan 8.150 nan 0.000 0.445 64 A N -0.282 122.612 122.820 0.124 0.000 1.873 64 A HA 0.198 4.516 4.320 -0.003 0.000 0.215 64 A C 2.520 180.157 177.584 0.089 0.000 1.186 64 A CA 2.036 54.138 52.037 0.108 0.000 0.616 64 A CB -1.106 17.981 19.000 0.145 0.000 0.823 64 A HN 1.164 nan 8.150 nan 0.000 0.442 65 A N -0.959 121.940 122.820 0.131 0.000 2.024 65 A HA -0.243 4.075 4.320 -0.003 0.000 0.220 65 A C 2.099 179.712 177.584 0.047 0.000 1.164 65 A CA 1.945 54.029 52.037 0.078 0.000 0.643 65 A CB -0.538 18.569 19.000 0.179 0.000 0.806 65 A HN 0.653 nan 8.150 nan 0.000 0.451 66 Q N -0.124 119.726 119.800 0.084 0.000 2.030 66 Q HA -0.181 4.157 4.340 -0.003 0.000 0.204 66 Q C 0.668 176.684 176.000 0.027 0.000 0.986 66 Q CA 1.904 57.743 55.803 0.060 0.000 0.843 66 Q CB -0.141 28.636 28.738 0.065 0.000 0.904 66 Q HN 0.768 nan 8.270 nan 0.000 0.420 67 N N 0.063 118.778 118.700 0.026 0.000 2.441 67 N HA 0.032 4.770 4.740 -0.003 0.000 0.225 67 N C 0.378 175.885 175.510 -0.005 0.000 1.208 67 N CA -0.068 52.987 53.050 0.009 0.000 0.847 67 N CB 0.238 38.732 38.487 0.012 0.000 1.121 67 N HN 0.193 nan 8.380 nan 0.000 0.479 68 I N 0.614 121.175 120.570 -0.016 0.000 2.756 68 I HA -0.158 4.010 4.170 -0.003 0.000 0.262 68 I C 1.538 177.633 176.117 -0.037 0.000 1.225 68 I CA 1.279 62.558 61.300 -0.036 0.000 1.472 68 I CB 0.053 38.009 38.000 -0.073 0.000 1.094 68 I HN 0.215 nan 8.210 nan 0.000 0.454 69 E N -0.526 119.656 120.200 -0.029 0.000 2.442 69 E HA -0.015 4.333 4.350 -0.003 0.000 0.195 69 E C 0.330 176.916 176.600 -0.024 0.000 1.030 69 E CA 0.157 56.540 56.400 -0.028 0.000 0.869 69 E CB 0.146 29.831 29.700 -0.024 0.000 0.857 69 E HN 0.293 nan 8.360 nan 0.000 0.505 70 N N -0.071 118.617 118.700 -0.021 0.000 2.664 70 N HA 0.124 4.862 4.740 -0.003 0.000 0.287 70 N C 0.215 175.710 175.510 -0.024 0.000 1.869 70 N CA 0.012 53.049 53.050 -0.022 0.000 0.832 70 N CB 0.184 38.661 38.487 -0.017 0.000 1.293 70 N HN -0.024 nan 8.380 nan 0.000 0.498 71 L N 0.008 121.213 121.223 -0.029 0.000 2.189 71 L HA -0.072 4.266 4.340 -0.003 0.000 0.214 71 L C -0.774 176.067 176.870 -0.048 0.000 1.097 71 L CA 1.286 56.105 54.840 -0.035 0.000 0.764 71 L CB -0.917 41.118 42.059 -0.040 0.000 0.900 71 L HN 0.306 nan 8.230 nan 0.000 0.436 72 P HA -0.148 nan 4.420 nan 0.000 0.220 72 P C 1.522 178.793 177.300 -0.047 0.000 1.148 72 P CA 1.447 64.516 63.100 -0.052 0.000 0.803 72 P CB 0.024 31.699 31.700 -0.043 0.000 0.782 73 A N 0.461 123.261 122.820 -0.035 0.000 1.986 73 A HA -0.211 4.107 4.320 -0.003 0.000 0.220 73 A C 2.025 179.590 177.584 -0.031 0.000 1.171 73 A CA 1.856 53.877 52.037 -0.027 0.000 0.640 73 A CB -1.665 17.326 19.000 -0.016 0.000 0.811 73 A HN 0.400 nan 8.150 nan 0.000 0.451 74 I N -2.929 117.617 120.570 -0.039 0.000 3.428 74 I HA 0.029 4.197 4.170 -0.003 0.000 0.286 74 I C 1.613 177.678 176.117 -0.086 0.000 1.287 74 I CA 0.393 61.666 61.300 -0.045 0.000 1.396 74 I CB -0.245 37.740 38.000 -0.025 0.000 1.062 74 I HN 0.204 nan 8.210 nan 0.000 0.471 75 L N 1.582 122.746 121.223 -0.098 0.000 2.021 75 L HA -0.135 4.203 4.340 -0.003 0.000 0.215 75 L C -0.041 176.764 176.870 -0.109 0.000 1.074 75 L CA 1.790 56.555 54.840 -0.125 0.000 0.760 75 L CB -2.518 39.478 42.059 -0.105 0.000 0.889 75 L HN 0.313 nan 8.230 nan 0.000 0.433 76 P HA -0.158 nan 4.420 nan 0.000 0.216 76 P C 1.435 178.701 177.300 -0.057 0.000 1.150 76 P CA 1.896 64.962 63.100 -0.057 0.000 0.837 76 P CB -0.007 31.671 31.700 -0.037 0.000 0.786 77 A N -0.276 122.513 122.820 -0.051 0.000 1.855 77 A HA -0.118 4.200 4.320 -0.003 0.000 0.215 77 A C 2.399 179.947 177.584 -0.061 0.000 1.191 77 A CA 1.724 53.744 52.037 -0.029 0.000 0.613 77 A CB -1.686 17.316 19.000 0.002 0.000 0.829 77 A HN 0.011 nan 8.150 nan 0.000 0.442 78 V N 0.187 120.009 119.914 -0.153 0.000 2.370 78 V HA -0.325 3.793 4.120 -0.003 0.000 0.252 78 V C 2.584 178.518 176.094 -0.267 0.000 1.068 78 V CA 2.632 64.697 62.300 -0.391 0.000 1.061 78 V CB -0.659 30.769 31.823 -0.659 0.000 0.656 78 V HN 0.558 nan 8.190 nan 0.000 0.455 79 K N -0.199 120.098 120.400 -0.172 0.000 2.097 79 K HA -0.091 4.227 4.320 -0.003 0.000 0.205 79 K C 2.243 178.796 176.600 -0.078 0.000 1.050 79 K CA 1.164 57.378 56.287 -0.121 0.000 0.938 79 K CB -0.212 32.233 32.500 -0.092 0.000 0.718 79 K HN 0.260 nan 8.250 nan 0.000 0.442 80 K N 0.257 120.622 120.400 -0.058 0.000 2.103 80 K HA -0.013 4.305 4.320 -0.003 0.000 0.204 80 K C 1.946 178.524 176.600 -0.036 0.000 1.052 80 K CA 1.085 57.350 56.287 -0.035 0.000 0.945 80 K CB -0.047 32.441 32.500 -0.019 0.000 0.722 80 K HN 0.137 nan 8.250 nan 0.000 0.443 81 I N 0.871 121.418 120.570 -0.038 0.000 2.142 81 I HA -0.277 3.891 4.170 -0.003 0.000 0.240 81 I C 2.506 178.531 176.117 -0.154 0.000 1.078 81 I CA 1.196 62.443 61.300 -0.089 0.000 1.343 81 I CB -0.632 37.381 38.000 0.023 0.000 1.046 81 I HN 0.101 nan 8.210 nan 0.000 0.405 82 A N 0.804 123.593 122.820 -0.052 0.000 1.940 82 A HA -0.235 4.083 4.320 -0.003 0.000 0.221 82 A C 2.465 180.050 177.584 0.001 0.000 1.190 82 A CA 2.419 54.475 52.037 0.031 0.000 0.647 82 A CB -1.247 17.745 19.000 -0.012 0.000 0.821 82 A HN 0.291 nan 8.150 nan 0.000 0.457 83 V N -0.555 119.340 119.914 -0.032 0.000 2.407 83 V HA -0.266 3.852 4.120 -0.003 0.000 0.248 83 V C 2.556 178.651 176.094 0.001 0.000 1.055 83 V CA 2.553 64.835 62.300 -0.030 0.000 1.049 83 V CB -0.599 31.209 31.823 -0.026 0.000 0.662 83 V HN 0.531 nan 8.190 nan 0.000 0.455 84 K N -0.735 119.672 120.400 0.012 0.000 2.025 84 K HA -0.115 4.203 4.320 -0.003 0.000 0.207 84 K C 2.080 178.752 176.600 0.120 0.000 1.049 84 K CA 1.545 57.858 56.287 0.044 0.000 0.933 84 K CB -0.494 32.023 32.500 0.027 0.000 0.714 84 K HN 0.619 nan 8.250 nan 0.000 0.438 85 H N -1.231 117.853 119.070 0.023 0.000 2.319 85 H HA -0.167 4.387 4.556 -0.003 0.000 0.299 85 H C 1.986 177.330 175.328 0.026 0.000 1.092 85 H CA 1.195 57.260 56.048 0.029 0.000 1.302 85 H CB -0.018 29.810 29.762 0.111 0.000 1.373 85 H HN 0.224 nan 8.280 nan 0.000 0.497 86 C N 0.489 119.836 119.300 0.079 0.000 2.435 86 C HA -0.092 4.366 4.460 -0.003 0.000 0.279 86 C C 2.591 177.633 174.990 0.085 0.000 1.321 86 C CA 0.645 59.606 59.018 -0.095 0.000 1.752 86 C CB -0.585 26.887 27.740 -0.447 0.000 1.959 86 C HN 0.614 nan 8.230 nan 0.000 0.500 87 Q N 0.266 120.103 119.800 0.062 0.000 2.291 87 Q HA -0.052 4.286 4.340 -0.003 0.000 0.205 87 Q C 2.178 178.221 176.000 0.071 0.000 0.970 87 Q CA 1.471 57.315 55.803 0.068 0.000 0.876 87 Q CB -0.155 28.610 28.738 0.044 0.000 0.935 87 Q HN 0.744 nan 8.270 nan 0.000 0.455 88 A N -0.287 122.570 122.820 0.063 0.000 2.267 88 A HA 0.344 4.662 4.320 -0.003 0.000 0.213 88 A C 1.305 178.906 177.584 0.029 0.000 1.192 88 A CA 0.650 52.692 52.037 0.008 0.000 0.851 88 A CB 0.142 19.096 19.000 -0.077 0.000 0.881 88 A HN 0.375 nan 8.150 nan 0.000 0.494 89 G N -0.481 108.402 108.800 0.138 0.000 2.182 89 G HA2 -0.165 3.793 3.960 -0.003 0.000 0.248 89 G HA3 -0.165 3.793 3.960 -0.003 0.000 0.248 89 G C 0.095 175.140 174.900 0.242 0.000 1.042 89 G CA 0.059 45.284 45.100 0.210 0.000 0.775 89 G HN 0.746 nan 8.290 nan 0.000 0.501 90 V N 0.165 120.204 119.914 0.208 0.000 2.655 90 V HA 0.522 4.640 4.120 -0.003 0.000 0.300 90 V C 0.962 177.334 176.094 0.464 0.000 1.044 90 V CA 0.700 63.123 62.300 0.204 0.000 1.095 90 V CB 1.255 32.999 31.823 -0.131 0.000 0.952 90 V HN 1.358 nan 8.190 nan 0.000 0.485 91 A N 3.743 126.923 122.820 0.601 0.000 2.380 91 A HA 0.801 5.119 4.320 -0.003 0.000 0.315 91 A C 1.030 178.779 177.584 0.275 0.000 1.101 91 A CA -0.047 52.102 52.037 0.187 0.000 0.771 91 A CB 1.556 20.391 19.000 -0.275 0.000 1.287 91 A HN 1.158 nan 8.150 nan 0.000 0.436 92 A N 0.998 123.962 122.820 0.238 0.000 1.948 92 A HA 0.078 4.396 4.320 -0.003 0.000 0.220 92 A C 2.227 179.951 177.584 0.233 0.000 1.177 92 A CA 2.656 54.846 52.037 0.256 0.000 0.636 92 A CB -0.942 18.113 19.000 0.092 0.000 0.815 92 A HN 1.883 nan 8.150 nan 0.000 0.449 93 A N -1.015 121.834 122.820 0.048 0.000 2.019 93 A HA -0.165 4.153 4.320 -0.003 0.000 0.219 93 A C 1.823 179.396 177.584 -0.018 0.000 1.164 93 A CA 1.704 53.721 52.037 -0.032 0.000 0.644 93 A CB -0.866 18.045 19.000 -0.149 0.000 0.805 93 A HN 0.774 nan 8.150 nan 0.000 0.449 94 H N -3.121 115.986 119.070 0.062 0.000 2.470 94 H HA -0.036 4.519 4.556 -0.003 0.000 0.289 94 H C 1.674 176.947 175.328 -0.092 0.000 1.033 94 H CA 1.156 57.169 56.048 -0.058 0.000 1.331 94 H CB -0.133 29.537 29.762 -0.154 0.000 1.414 94 H HN 0.598 nan 8.280 nan 0.000 0.545 95 Y N 0.677 121.068 120.300 0.153 0.000 2.139 95 Y HA -0.197 4.352 4.550 -0.003 0.000 0.282 95 Y C -0.487 175.549 175.900 0.227 0.000 1.179 95 Y CA 1.359 59.562 58.100 0.172 0.000 1.161 95 Y CB -1.406 37.128 38.460 0.124 0.000 0.970 95 Y HN 0.289 nan 8.280 nan 0.000 0.511 96 P HA -0.138 nan 4.420 nan 0.000 0.218 96 P C 1.402 178.713 177.300 0.019 0.000 1.149 96 P CA 1.589 64.785 63.100 0.159 0.000 0.817 96 P CB -0.058 31.711 31.700 0.114 0.000 0.785 97 I N -1.418 119.112 120.570 -0.067 0.000 2.233 97 I HA -0.187 3.981 4.170 -0.003 0.000 0.243 97 I C 2.251 178.230 176.117 -0.230 0.000 1.093 97 I CA 1.115 62.254 61.300 -0.269 0.000 1.380 97 I CB -0.886 36.824 38.000 -0.482 0.000 1.067 97 I HN -0.213 nan 8.210 nan 0.000 0.413 98 V N 1.212 121.040 119.914 -0.143 0.000 2.252 98 V HA -0.314 3.804 4.120 -0.003 0.000 0.249 98 V C 2.580 178.548 176.094 -0.210 0.000 1.056 98 V CA 2.449 64.721 62.300 -0.046 0.000 1.022 98 V CB -1.564 30.253 31.823 -0.010 0.000 0.641 98 V HN 0.613 nan 8.190 nan 0.000 0.445 99 G N -1.449 107.044 108.800 -0.512 0.000 2.422 99 G HA2 -0.331 3.628 3.960 -0.003 0.000 0.218 99 G HA3 -0.331 3.628 3.960 -0.003 0.000 0.218 99 G C 1.534 176.184 174.900 -0.417 0.000 1.146 99 G CA 0.985 45.432 45.100 -1.088 0.000 0.769 99 G HN 0.590 nan 8.290 nan 0.000 0.547 100 Q N -0.056 119.629 119.800 -0.191 0.000 2.050 100 Q HA -0.134 4.205 4.340 -0.003 0.000 0.202 100 Q C 2.259 178.230 176.000 -0.049 0.000 0.980 100 Q CA 1.517 57.272 55.803 -0.079 0.000 0.840 100 Q CB -0.135 28.589 28.738 -0.023 0.000 0.898 100 Q HN 0.338 nan 8.270 nan 0.000 0.424 101 E N 0.722 120.910 120.200 -0.019 0.000 2.106 101 E HA -0.152 4.196 4.350 -0.003 0.000 0.192 101 E C 2.038 178.749 176.600 0.185 0.000 0.984 101 E CA 0.678 57.110 56.400 0.054 0.000 0.806 101 E CB -0.344 29.294 29.700 -0.103 0.000 0.750 101 E HN 0.361 nan 8.360 nan 0.000 0.458 102 L N 0.614 121.882 121.223 0.075 0.000 2.056 102 L HA -0.078 4.260 4.340 -0.003 0.000 0.207 102 L C 1.976 178.753 176.870 -0.154 0.000 1.078 102 L CA 1.497 56.233 54.840 -0.175 0.000 0.749 102 L CB -0.724 41.024 42.059 -0.519 0.000 0.901 102 L HN 0.057 nan 8.230 nan 0.000 0.433 103 L N -0.106 121.028 121.223 -0.148 0.000 2.201 103 L HA -0.065 4.273 4.340 -0.003 0.000 0.212 103 L C 2.427 179.260 176.870 -0.062 0.000 1.105 103 L CA 1.484 56.270 54.840 -0.090 0.000 0.775 103 L CB -1.827 40.203 42.059 -0.047 0.000 0.913 103 L HN 0.517 nan 8.230 nan 0.000 0.440 104 G N -0.583 108.190 108.800 -0.044 0.000 2.394 104 G HA2 -0.160 3.798 3.960 -0.003 0.000 0.215 104 G HA3 -0.160 3.798 3.960 -0.003 0.000 0.215 104 G C 1.789 176.665 174.900 -0.041 0.000 1.165 104 G CA 0.757 45.838 45.100 -0.031 0.000 0.784 104 G HN 0.448 nan 8.290 nan 0.000 0.535 105 A N 0.999 123.800 122.820 -0.031 0.000 1.858 105 A HA -0.006 4.312 4.320 -0.003 0.000 0.216 105 A C 2.382 179.911 177.584 -0.092 0.000 1.190 105 A CA 1.384 53.398 52.037 -0.039 0.000 0.617 105 A CB -0.508 18.495 19.000 0.004 0.000 0.827 105 A HN 0.347 nan 8.150 nan 0.000 0.443 106 I N -0.289 120.202 120.570 -0.131 0.000 2.145 106 I HA -0.353 3.815 4.170 -0.003 0.000 0.244 106 I C 2.603 178.632 176.117 -0.148 0.000 1.075 106 I CA 2.256 63.444 61.300 -0.186 0.000 1.332 106 I CB -0.137 37.715 38.000 -0.247 0.000 1.033 106 I HN 0.468 nan 8.210 nan 0.000 0.410 107 K N 0.887 121.228 120.400 -0.098 0.000 2.243 107 K HA -0.173 4.145 4.320 -0.003 0.000 0.201 107 K C 1.965 178.520 176.600 -0.075 0.000 1.051 107 K CA 1.086 57.330 56.287 -0.071 0.000 0.970 107 K CB 0.040 32.516 32.500 -0.039 0.000 0.755 107 K HN 0.306 nan 8.250 nan 0.000 0.465 108 E N 0.202 120.357 120.200 -0.075 0.000 2.427 108 E HA -0.059 4.289 4.350 -0.003 0.000 0.196 108 E C 1.117 177.660 176.600 -0.095 0.000 1.028 108 E CA 0.429 56.789 56.400 -0.068 0.000 0.864 108 E CB 0.441 30.109 29.700 -0.053 0.000 0.813 108 E HN 0.135 nan 8.360 nan 0.000 0.514 109 V N 0.399 120.230 119.914 -0.138 0.000 3.212 109 V HA -0.010 4.108 4.120 -0.003 0.000 0.244 109 V C 2.041 177.941 176.094 -0.323 0.000 1.151 109 V CA 0.238 62.408 62.300 -0.218 0.000 1.119 109 V CB 0.114 31.802 31.823 -0.226 0.000 0.838 109 V HN 0.320 nan 8.190 nan 0.000 0.470 110 L N 0.119 121.192 121.223 -0.249 0.000 2.072 110 L HA 0.174 4.512 4.340 -0.003 0.000 0.205 110 L C 1.752 178.546 176.870 -0.126 0.000 1.079 110 L CA 1.755 56.470 54.840 -0.207 0.000 0.752 110 L CB -0.986 41.002 42.059 -0.119 0.000 0.906 110 L HN 0.584 nan 8.230 nan 0.000 0.436 111 G N 0.267 109.010 108.800 -0.094 0.000 2.554 111 G HA2 -0.304 3.654 3.960 -0.003 0.000 0.253 111 G HA3 -0.304 3.654 3.960 -0.003 0.000 0.253 111 G C 0.361 175.242 174.900 -0.032 0.000 1.172 111 G CA 0.203 45.269 45.100 -0.056 0.000 0.950 111 G HN 0.230 nan 8.290 nan 0.000 0.557 112 D N 1.494 121.883 120.400 -0.018 0.000 2.347 112 D HA 0.262 4.900 4.640 -0.003 0.000 0.215 112 D C 2.543 178.846 176.300 0.004 0.000 0.976 112 D CA 1.336 55.334 54.000 -0.005 0.000 0.884 112 D CB -0.229 40.571 40.800 -0.000 0.000 0.915 112 D HN 0.687 nan 8.370 nan 0.000 0.526 113 A N 0.992 123.814 122.820 0.003 0.000 2.014 113 A HA 0.106 4.424 4.320 -0.003 0.000 0.218 113 A C 1.820 179.415 177.584 0.019 0.000 1.163 113 A CA 0.848 52.896 52.037 0.018 0.000 0.652 113 A CB -0.215 18.800 19.000 0.024 0.000 0.808 113 A HN 0.147 nan 8.150 nan 0.000 0.449 114 A N 1.745 124.565 122.820 0.000 0.000 3.004 114 A HA 0.375 4.693 4.320 -0.003 0.000 0.254 114 A C 0.976 178.572 177.584 0.021 0.000 1.857 114 A CA 0.617 52.657 52.037 0.004 0.000 1.460 114 A CB -1.886 17.100 19.000 -0.023 0.000 0.963 114 A HN 0.660 nan 8.150 nan 0.000 0.624 115 T N -2.045 112.530 114.554 0.035 0.000 2.901 115 T HA 0.144 4.492 4.350 -0.003 0.000 0.301 115 T C 0.620 175.349 174.700 0.048 0.000 1.012 115 T CA -0.034 62.087 62.100 0.036 0.000 1.135 115 T CB 0.637 69.527 68.868 0.037 0.000 0.936 115 T HN 0.414 nan 8.240 nan 0.000 0.539 116 D N 1.899 122.322 120.400 0.038 0.000 2.242 116 D HA -0.178 4.460 4.640 -0.003 0.000 0.190 116 D C 1.582 177.913 176.300 0.052 0.000 1.012 116 D CA 1.729 55.754 54.000 0.041 0.000 0.875 116 D CB -0.177 40.641 40.800 0.030 0.000 0.922 116 D HN 0.703 nan 8.370 nan 0.000 0.448 117 D N -0.424 120.005 120.400 0.048 0.000 2.178 117 D HA -0.055 4.583 4.640 -0.003 0.000 0.202 117 D C 2.321 178.664 176.300 0.072 0.000 0.974 117 D CA 0.257 54.286 54.000 0.047 0.000 0.841 117 D CB -0.073 40.748 40.800 0.035 0.000 0.953 117 D HN 0.276 nan 8.370 nan 0.000 0.478 118 I N 0.624 121.256 120.570 0.103 0.000 2.202 118 I HA -0.237 3.931 4.170 -0.003 0.000 0.242 118 I C 2.442 178.718 176.117 0.264 0.000 1.091 118 I CA 0.630 62.042 61.300 0.187 0.000 1.368 118 I CB -0.028 38.086 38.000 0.190 0.000 1.058 118 I HN -0.043 nan 8.210 nan 0.000 0.410 119 L N -0.002 121.329 121.223 0.179 0.000 1.970 119 L HA -0.273 4.065 4.340 -0.003 0.000 0.212 119 L C 2.251 179.223 176.870 0.170 0.000 1.071 119 L CA 1.432 56.378 54.840 0.177 0.000 0.751 119 L CB -0.867 41.248 42.059 0.094 0.000 0.889 119 L HN 0.254 nan 8.230 nan 0.000 0.432 120 D N 0.129 120.592 120.400 0.104 0.000 2.149 120 D HA -0.228 4.410 4.640 -0.003 0.000 0.194 120 D C 2.142 178.473 176.300 0.051 0.000 1.001 120 D CA 1.707 55.750 54.000 0.071 0.000 0.849 120 D CB -0.035 40.793 40.800 0.046 0.000 0.939 120 D HN 0.389 nan 8.370 nan 0.000 0.449 121 A N -0.178 122.659 122.820 0.027 0.000 1.898 121 A HA -0.149 4.169 4.320 -0.003 0.000 0.216 121 A C 2.141 179.616 177.584 -0.182 0.000 1.181 121 A CA 1.023 53.006 52.037 -0.090 0.000 0.620 121 A CB -1.127 17.789 19.000 -0.139 0.000 0.819 121 A HN 0.288 nan 8.150 nan 0.000 0.442 122 W N 0.053 121.376 121.300 0.037 0.000 2.402 122 W HA 0.047 4.706 4.660 -0.002 0.000 0.286 122 W C 2.450 179.017 176.519 0.079 0.000 1.221 122 W CA 1.134 58.509 57.345 0.050 0.000 1.257 122 W CB -0.318 29.159 29.460 0.029 0.000 1.120 122 W HN 0.391 nan 8.180 nan 0.000 0.551 123 G N 0.630 109.560 108.800 0.217 0.000 2.453 123 G HA2 -0.263 3.695 3.960 -0.003 0.000 0.215 123 G HA3 -0.263 3.695 3.960 -0.003 0.000 0.215 123 G C 1.418 176.409 174.900 0.153 0.000 1.201 123 G CA 1.223 46.428 45.100 0.176 0.000 0.784 123 G HN 0.222 nan 8.290 nan 0.000 0.545 124 K N 0.889 121.330 120.400 0.069 0.000 2.057 124 K HA 0.059 4.377 4.320 -0.003 0.000 0.207 124 K C 2.920 179.532 176.600 0.020 0.000 1.049 124 K CA 1.033 57.339 56.287 0.032 0.000 0.931 124 K CB -0.331 32.162 32.500 -0.012 0.000 0.714 124 K HN 0.253 nan 8.250 nan 0.000 0.440 125 A N 1.381 124.182 122.820 -0.032 0.000 1.892 125 A HA -0.250 4.068 4.320 -0.003 0.000 0.218 125 A C 2.174 179.799 177.584 0.069 0.000 1.188 125 A CA 1.739 53.735 52.037 -0.068 0.000 0.631 125 A CB -0.939 17.874 19.000 -0.312 0.000 0.822 125 A HN 0.474 nan 8.150 nan 0.000 0.447 126 Y N 0.781 121.139 120.300 0.097 0.000 2.145 126 Y HA -0.042 4.506 4.550 -0.003 0.000 0.286 126 Y C 2.443 178.404 175.900 0.102 0.000 1.145 126 Y CA 1.446 59.625 58.100 0.133 0.000 1.148 126 Y CB -0.896 37.651 38.460 0.146 0.000 0.981 126 Y HN 0.226 nan 8.280 nan 0.000 0.507 127 G N 0.040 108.879 108.800 0.066 0.000 2.514 127 G HA2 -0.316 3.642 3.960 -0.003 0.000 0.217 127 G HA3 -0.316 3.642 3.960 -0.003 0.000 0.217 127 G C 1.787 176.631 174.900 -0.094 0.000 1.198 127 G CA 1.851 46.945 45.100 -0.009 0.000 0.780 127 G HN 0.375 nan 8.290 nan 0.000 0.565 128 V N 1.209 121.090 119.914 -0.054 0.000 2.324 128 V HA -0.216 3.902 4.120 -0.003 0.000 0.250 128 V C 2.840 178.893 176.094 -0.069 0.000 1.060 128 V CA 1.942 64.208 62.300 -0.056 0.000 1.042 128 V CB -0.371 31.424 31.823 -0.046 0.000 0.650 128 V HN 0.446 nan 8.190 nan 0.000 0.450 129 I N 0.026 120.549 120.570 -0.079 0.000 2.252 129 I HA -0.181 3.987 4.170 -0.003 0.000 0.245 129 I C 2.672 178.785 176.117 -0.006 0.000 1.102 129 I CA 1.269 62.556 61.300 -0.021 0.000 1.385 129 I CB -0.704 37.309 38.000 0.022 0.000 1.064 129 I HN 0.277 nan 8.210 nan 0.000 0.414 130 A N 1.092 123.757 122.820 -0.258 0.000 1.892 130 A HA -0.273 4.045 4.320 -0.003 0.000 0.218 130 A C 1.941 179.390 177.584 -0.226 0.000 1.188 130 A CA 2.269 54.135 52.037 -0.285 0.000 0.631 130 A CB -0.768 17.965 19.000 -0.444 0.000 0.822 130 A HN 0.401 nan 8.150 nan 0.000 0.447 131 D N -0.184 120.114 120.400 -0.171 0.000 2.228 131 D HA -0.124 4.514 4.640 -0.003 0.000 0.203 131 D C 1.961 178.197 176.300 -0.108 0.000 0.988 131 D CA 1.505 55.423 54.000 -0.137 0.000 0.864 131 D CB -0.451 40.295 40.800 -0.090 0.000 0.928 131 D HN 0.305 nan 8.370 nan 0.000 0.469 132 V N 0.298 120.164 119.914 -0.081 0.000 2.453 132 V HA -0.189 3.929 4.120 -0.003 0.000 0.247 132 V C 2.133 178.124 176.094 -0.173 0.000 1.048 132 V CA 1.159 63.380 62.300 -0.132 0.000 1.049 132 V CB -0.576 31.133 31.823 -0.191 0.000 0.672 132 V HN 0.036 nan 8.190 nan 0.000 0.457 133 F N -0.049 119.812 119.950 -0.148 0.000 2.128 133 F HA -0.047 4.479 4.527 -0.003 0.000 0.295 133 F C 2.203 177.899 175.800 -0.174 0.000 1.100 133 F CA 1.617 59.559 58.000 -0.097 0.000 1.260 133 F CB -0.440 38.556 39.000 -0.007 0.000 1.009 133 F HN 0.015 nan 8.300 nan 0.000 0.476 134 I N -0.480 119.980 120.570 -0.184 0.000 2.194 134 I HA -0.323 3.846 4.170 -0.003 0.000 0.246 134 I C 2.478 178.564 176.117 -0.052 0.000 1.093 134 I CA 1.073 62.255 61.300 -0.197 0.000 1.355 134 I CB -0.440 37.385 38.000 -0.292 0.000 1.046 134 I HN 0.187 nan 8.210 nan 0.000 0.413 135 Q N 0.296 120.058 119.800 -0.064 0.000 2.046 135 Q HA -0.115 4.223 4.340 -0.003 0.000 0.200 135 Q C 2.502 178.482 176.000 -0.033 0.000 0.975 135 Q CA 1.396 57.174 55.803 -0.041 0.000 0.836 135 Q CB -0.517 28.187 28.738 -0.057 0.000 0.896 135 Q HN 0.384 nan 8.270 nan 0.000 0.428 136 V N 1.232 121.110 119.914 -0.061 0.000 2.332 136 V HA -0.255 3.863 4.120 -0.003 0.000 0.248 136 V C 2.123 178.188 176.094 -0.049 0.000 1.055 136 V CA 1.989 64.248 62.300 -0.069 0.000 1.038 136 V CB -0.459 31.288 31.823 -0.126 0.000 0.651 136 V HN 0.390 nan 8.190 nan 0.000 0.450 137 E N 0.107 120.296 120.200 -0.018 0.000 2.072 137 E HA -0.130 4.219 4.350 -0.003 0.000 0.191 137 E C 2.356 178.940 176.600 -0.026 0.000 0.985 137 E CA 1.155 57.513 56.400 -0.069 0.000 0.801 137 E CB -0.370 29.367 29.700 0.062 0.000 0.750 137 E HN 0.579 nan 8.360 nan 0.000 0.452 138 A N 1.697 124.585 122.820 0.114 0.000 1.940 138 A HA -0.241 4.077 4.320 -0.003 0.000 0.219 138 A C 1.613 179.270 177.584 0.121 0.000 1.176 138 A CA 1.870 54.022 52.037 0.191 0.000 0.631 138 A CB -0.371 18.695 19.000 0.110 0.000 0.814 138 A HN 0.119 nan 8.150 nan 0.000 0.446 139 D N -0.365 120.060 120.400 0.041 0.000 2.183 139 D HA -0.025 4.613 4.640 -0.003 0.000 0.203 139 D C 1.894 178.198 176.300 0.006 0.000 0.969 139 D CA 0.652 54.664 54.000 0.019 0.000 0.842 139 D CB -0.202 40.593 40.800 -0.007 0.000 0.957 139 D HN 0.454 nan 8.370 nan 0.000 0.484 140 L N -0.245 120.952 121.223 -0.043 0.000 2.072 140 L HA -0.167 4.171 4.340 -0.003 0.000 0.205 140 L C 2.296 179.151 176.870 -0.025 0.000 1.079 140 L CA 0.780 55.571 54.840 -0.081 0.000 0.752 140 L CB -0.253 41.692 42.059 -0.191 0.000 0.906 140 L HN 0.006 nan 8.230 nan 0.000 0.436 141 Y N -0.043 120.278 120.300 0.035 0.000 2.114 141 Y HA -0.272 4.276 4.550 -0.003 0.000 0.284 141 Y C 2.651 178.564 175.900 0.022 0.000 1.143 141 Y CA 1.102 59.222 58.100 0.033 0.000 1.135 141 Y CB -1.084 37.398 38.460 0.038 0.000 0.980 141 Y HN 0.133 nan 8.280 nan 0.000 0.499 142 A N 0.096 123.031 122.820 0.193 0.000 1.908 142 A HA -0.292 4.026 4.320 -0.003 0.000 0.218 142 A C 2.166 179.792 177.584 0.071 0.000 1.181 142 A CA 1.943 54.042 52.037 0.104 0.000 0.627 142 A CB -1.023 18.021 19.000 0.073 0.000 0.818 142 A HN 0.614 nan 8.150 nan 0.000 0.445 143 Q N -0.373 119.460 119.800 0.055 0.000 2.541 143 Q HA 0.134 4.472 4.340 -0.003 0.000 0.215 143 Q C 0.966 176.988 176.000 0.037 0.000 0.977 143 Q CA 0.870 56.694 55.803 0.034 0.000 0.934 143 Q CB -0.252 28.495 28.738 0.015 0.000 0.988 143 Q HN 0.518 nan 8.270 nan 0.000 0.521 144 A N 0.682 123.537 122.820 0.058 0.000 2.708 144 A HA 0.458 4.776 4.320 -0.003 0.000 0.293 144 A C -0.307 177.311 177.584 0.056 0.000 1.303 144 A CA -0.373 51.699 52.037 0.058 0.000 0.949 144 A CB 0.598 19.641 19.000 0.072 0.000 1.121 144 A HN 0.242 nan 8.150 nan 0.000 0.542 145 V N 0.000 119.941 119.914 0.044 0.000 2.409 145 V HA 0.000 4.118 4.120 -0.003 0.000 0.244 145 V CA 0.000 62.322 62.300 0.036 0.000 1.235 145 V CB 0.000 31.838 31.823 0.025 0.000 1.184 145 V HN 0.000 nan 8.190 nan 0.000 0.556