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 1oqw_1_A DATA FIRST_RESID 1 DATA SEQUENCE FTLIELMIVV AIIGILAAIA IPQYQNYVAR SEGASALASV NPLKTTVEEA DATA SEQUENCE LSRGWSVKSG TGTEDATKKE VPLGVAADAN KLGTIALKPD PADGTADITL DATA SEQUENCE TFTMGGAGPK NKGKIITLTR TAADGLWKcT SDQDEQFIPK GcSR 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 F HA 0.000 nan 4.527 nan 0.000 0.279 1 F C 0.000 175.799 175.800 -0.001 0.000 0.967 1 F CA 0.000 57.999 58.000 -0.002 0.000 1.383 1 F CB 0.000 38.999 39.000 -0.002 0.000 1.145 2 T N 3.032 117.238 114.554 -0.581 0.000 2.901 2 T HA 0.521 4.867 4.350 -0.007 0.000 0.293 2 T C 0.782 175.138 174.700 -0.575 0.000 1.084 2 T CA -0.924 60.850 62.100 -0.543 0.000 1.008 2 T CB 1.867 70.594 68.868 -0.235 0.000 1.170 2 T HN 0.581 nan 8.240 nan 0.000 0.509 3 L N 0.586 121.569 121.223 -0.401 0.000 2.141 3 L HA 0.065 4.401 4.340 -0.007 0.000 0.209 3 L C 2.458 179.237 176.870 -0.153 0.000 1.094 3 L CA 0.986 55.672 54.840 -0.257 0.000 0.763 3 L CB -0.543 41.419 42.059 -0.162 0.000 0.908 3 L HN 0.680 nan 8.230 nan 0.000 0.437 4 I N -0.183 120.307 120.570 -0.132 0.000 2.252 4 I HA -0.249 3.918 4.170 -0.007 0.000 0.245 4 I C 2.294 178.370 176.117 -0.067 0.000 1.102 4 I CA 1.289 62.541 61.300 -0.080 0.000 1.385 4 I CB -0.180 37.781 38.000 -0.065 0.000 1.064 4 I HN 0.269 nan 8.210 nan 0.000 0.414 5 E N 0.419 120.569 120.200 -0.083 0.000 2.204 5 E HA -0.232 4.114 4.350 -0.007 0.000 0.194 5 E C 1.984 178.572 176.600 -0.021 0.000 0.989 5 E CA 0.868 57.241 56.400 -0.045 0.000 0.824 5 E CB -0.011 29.666 29.700 -0.039 0.000 0.756 5 E HN 0.298 nan 8.360 nan 0.000 0.477 6 L N 0.177 121.372 121.223 -0.047 0.000 2.095 6 L HA -0.042 4.294 4.340 -0.007 0.000 0.204 6 L C 2.052 178.927 176.870 0.009 0.000 1.080 6 L CA 1.532 56.379 54.840 0.012 0.000 0.759 6 L CB -0.170 41.895 42.059 0.010 0.000 0.914 6 L HN 0.088 nan 8.230 nan 0.000 0.439 7 M N -0.909 118.682 119.600 -0.015 0.000 2.159 7 M HA -0.219 4.257 4.480 -0.007 0.000 0.263 7 M C 2.255 178.554 176.300 -0.002 0.000 1.063 7 M CA 2.026 57.321 55.300 -0.008 0.000 1.110 7 M CB -0.401 32.188 32.600 -0.018 0.000 1.374 7 M HN 0.411 nan 8.290 nan 0.000 0.411 8 I N -0.256 120.311 120.570 -0.005 0.000 2.252 8 I HA -0.228 3.938 4.170 -0.007 0.000 0.245 8 I C 1.999 178.120 176.117 0.006 0.000 1.102 8 I CA 1.081 62.381 61.300 -0.001 0.000 1.385 8 I CB 0.095 38.093 38.000 -0.004 0.000 1.064 8 I HN -0.003 nan 8.210 nan 0.000 0.414 9 V N 0.974 120.896 119.914 0.013 0.000 2.255 9 V HA -0.285 3.831 4.120 -0.007 0.000 0.247 9 V C 2.517 178.621 176.094 0.017 0.000 1.051 9 V CA 2.015 64.326 62.300 0.019 0.000 1.018 9 V CB -0.594 31.250 31.823 0.034 0.000 0.641 9 V HN 0.368 nan 8.190 nan 0.000 0.445 10 V N 0.235 120.160 119.914 0.019 0.000 2.490 10 V HA -0.235 3.881 4.120 -0.007 0.000 0.250 10 V C 2.635 178.736 176.094 0.011 0.000 1.061 10 V CA 1.847 64.157 62.300 0.017 0.000 1.064 10 V CB -1.170 30.665 31.823 0.019 0.000 0.670 10 V HN 0.561 nan 8.190 nan 0.000 0.461 11 A N 0.091 122.916 122.820 0.009 0.000 1.898 11 A HA -0.125 4.191 4.320 -0.007 0.000 0.216 11 A C 2.182 179.770 177.584 0.006 0.000 1.181 11 A CA 1.716 53.756 52.037 0.006 0.000 0.620 11 A CB -0.450 18.553 19.000 0.004 0.000 0.819 11 A HN 0.494 nan 8.150 nan 0.000 0.442 12 I N -0.256 120.318 120.570 0.006 0.000 2.142 12 I HA -0.256 3.910 4.170 -0.007 0.000 0.240 12 I C 2.320 178.440 176.117 0.005 0.000 1.078 12 I CA 1.415 62.718 61.300 0.005 0.000 1.343 12 I CB -0.403 37.600 38.000 0.005 0.000 1.046 12 I HN 0.287 nan 8.210 nan 0.000 0.405 13 I N 0.876 121.449 120.570 0.005 0.000 2.226 13 I HA -0.218 3.948 4.170 -0.007 0.000 0.245 13 I C 2.659 178.778 176.117 0.004 0.000 1.100 13 I CA 1.657 62.959 61.300 0.003 0.000 1.374 13 I CB -0.933 37.070 38.000 0.004 0.000 1.057 13 I HN 0.285 nan 8.210 nan 0.000 0.413 14 G N 0.955 109.759 108.800 0.006 0.000 2.432 14 G HA2 -0.157 3.799 3.960 -0.007 0.000 0.219 14 G HA3 -0.157 3.799 3.960 -0.007 0.000 0.219 14 G C 1.679 176.584 174.900 0.008 0.000 1.135 14 G CA 0.496 45.600 45.100 0.007 0.000 0.767 14 G HN 0.322 nan 8.290 nan 0.000 0.550 15 I N 0.050 120.624 120.570 0.008 0.000 2.277 15 I HA -0.010 4.156 4.170 -0.007 0.000 0.243 15 I C 2.594 178.717 176.117 0.009 0.000 1.094 15 I CA 0.451 61.756 61.300 0.009 0.000 1.393 15 I CB -0.184 37.820 38.000 0.007 0.000 1.078 15 I HN 0.092 nan 8.210 nan 0.000 0.417 16 L N 0.698 121.924 121.223 0.006 0.000 2.131 16 L HA -0.197 4.139 4.340 -0.007 0.000 0.210 16 L C 2.758 179.631 176.870 0.006 0.000 1.092 16 L CA 1.285 56.127 54.840 0.005 0.000 0.759 16 L CB -0.660 41.399 42.059 -0.000 0.000 0.903 16 L HN 0.255 nan 8.230 nan 0.000 0.435 17 A N -0.180 122.643 122.820 0.005 0.000 1.898 17 A HA 0.012 4.328 4.320 -0.007 0.000 0.214 17 A C 2.510 180.105 177.584 0.017 0.000 1.183 17 A CA 1.166 53.206 52.037 0.006 0.000 0.622 17 A CB -0.546 18.455 19.000 0.001 0.000 0.824 17 A HN 0.340 nan 8.150 nan 0.000 0.444 18 A N -0.276 122.555 122.820 0.018 0.000 2.070 18 A HA -0.019 4.297 4.320 -0.007 0.000 0.220 18 A C 2.005 179.607 177.584 0.030 0.000 1.159 18 A CA 1.488 53.539 52.037 0.024 0.000 0.656 18 A CB -0.504 18.508 19.000 0.020 0.000 0.800 18 A HN 0.519 nan 8.150 nan 0.000 0.453 19 I N -1.315 119.272 120.570 0.028 0.000 2.556 19 I HA -0.051 4.115 4.170 -0.007 0.000 0.251 19 I C 2.874 179.017 176.117 0.043 0.000 1.105 19 I CA 0.789 62.108 61.300 0.032 0.000 1.436 19 I CB -0.312 37.703 38.000 0.024 0.000 1.139 19 I HN 0.289 nan 8.210 nan 0.000 0.438 20 A N 1.321 124.163 122.820 0.038 0.000 1.898 20 A HA -0.116 4.200 4.320 -0.007 0.000 0.216 20 A C 2.292 179.927 177.584 0.085 0.000 1.181 20 A CA 1.235 53.301 52.037 0.048 0.000 0.620 20 A CB -0.773 18.238 19.000 0.019 0.000 0.819 20 A HN 0.316 nan 8.150 nan 0.000 0.442 21 I N 0.011 120.625 120.570 0.073 0.000 2.151 21 I HA -0.212 3.955 4.170 -0.007 0.000 0.243 21 I C -0.582 175.626 176.117 0.152 0.000 1.080 21 I CA 1.669 63.036 61.300 0.111 0.000 1.339 21 I CB -1.164 36.880 38.000 0.072 0.000 1.039 21 I HN 0.220 nan 8.210 nan 0.000 0.409 22 P HA -0.149 nan 4.420 nan 0.000 0.218 22 P C 1.518 178.893 177.300 0.125 0.000 1.149 22 P CA 1.095 64.259 63.100 0.107 0.000 0.817 22 P CB -0.002 31.748 31.700 0.083 0.000 0.785 23 Q N -1.766 118.112 119.800 0.130 0.000 2.083 23 Q HA -0.167 4.169 4.340 -0.007 0.000 0.198 23 Q C 2.103 178.212 176.000 0.181 0.000 0.969 23 Q CA 1.395 57.281 55.803 0.138 0.000 0.838 23 Q CB -1.257 27.547 28.738 0.109 0.000 0.900 23 Q HN 0.352 nan 8.270 nan 0.000 0.436 24 Y N 2.043 122.388 120.300 0.075 0.000 2.145 24 Y HA -0.249 4.297 4.550 -0.006 0.000 0.286 24 Y C 2.179 178.160 175.900 0.136 0.000 1.145 24 Y CA 1.970 60.128 58.100 0.095 0.000 1.148 24 Y CB -0.176 38.313 38.460 0.048 0.000 0.981 24 Y HN 0.161 nan 8.280 nan 0.000 0.507 25 Q N 0.088 119.898 119.800 0.017 0.000 2.096 25 Q HA -0.233 4.103 4.340 -0.007 0.000 0.204 25 Q C 2.033 177.954 176.000 -0.132 0.000 0.982 25 Q CA 1.968 57.709 55.803 -0.104 0.000 0.850 25 Q CB -0.436 28.311 28.738 0.016 0.000 0.901 25 Q HN 0.674 nan 8.270 nan 0.000 0.422 26 N N -0.271 118.441 118.700 0.020 0.000 2.120 26 N HA -0.202 4.534 4.740 -0.007 0.000 0.188 26 N C 1.713 177.250 175.510 0.045 0.000 1.024 26 N CA 1.011 54.134 53.050 0.122 0.000 0.852 26 N CB -0.173 38.461 38.487 0.246 0.000 1.003 26 N HN 0.257 nan 8.380 nan 0.000 0.424 27 Y N 1.769 122.023 120.300 -0.077 0.000 2.181 27 Y HA -0.186 4.361 4.550 -0.006 0.000 0.288 27 Y C 2.061 177.845 175.900 -0.192 0.000 1.146 27 Y CA 1.077 59.118 58.100 -0.098 0.000 1.164 27 Y CB -0.312 38.098 38.460 -0.083 0.000 0.982 27 Y HN -0.188 nan 8.280 nan 0.000 0.515 28 V N 0.716 120.391 119.914 -0.397 0.000 2.358 28 V HA -0.306 3.811 4.120 -0.007 0.000 0.246 28 V C 2.722 178.553 176.094 -0.438 0.000 1.047 28 V CA 1.725 63.738 62.300 -0.479 0.000 1.035 28 V CB -1.558 29.998 31.823 -0.444 0.000 0.658 28 V HN 0.594 nan 8.190 nan 0.000 0.452 29 A N 0.022 122.564 122.820 -0.462 0.000 1.902 29 A HA -0.219 4.097 4.320 -0.007 0.000 0.217 29 A C 2.395 179.732 177.584 -0.411 0.000 1.181 29 A CA 1.753 53.421 52.037 -0.616 0.000 0.623 29 A CB -0.467 17.719 19.000 -1.357 0.000 0.818 29 A HN 0.506 nan 8.150 nan 0.000 0.443 30 R N -0.367 119.985 120.500 -0.246 0.000 2.092 30 R HA -0.051 4.285 4.340 -0.007 0.000 0.231 30 R C 2.446 178.621 176.300 -0.210 0.000 1.119 30 R CA 1.467 57.509 56.100 -0.096 0.000 0.970 30 R CB -0.375 29.909 30.300 -0.027 0.000 0.864 30 R HN 0.500 nan 8.270 nan 0.000 0.440 31 S N 1.013 116.490 115.700 -0.372 0.000 2.383 31 S HA -0.124 4.342 4.470 -0.007 0.000 0.227 31 S C 1.659 176.107 174.600 -0.254 0.000 1.026 31 S CA 1.163 59.148 58.200 -0.357 0.000 0.981 31 S CB -0.052 62.835 63.200 -0.522 0.000 0.818 31 S HN 0.382 nan 8.310 nan 0.000 0.472 32 E N 0.758 120.808 120.200 -0.251 0.000 2.072 32 E HA -0.080 4.266 4.350 -0.007 0.000 0.191 32 E C 2.402 178.888 176.600 -0.190 0.000 0.985 32 E CA 0.883 57.161 56.400 -0.203 0.000 0.801 32 E CB -0.414 29.173 29.700 -0.189 0.000 0.750 32 E HN 0.556 nan 8.360 nan 0.000 0.452 33 G N 1.297 110.004 108.800 -0.156 0.000 2.440 33 G HA2 -0.280 3.676 3.960 -0.007 0.000 0.218 33 G HA3 -0.280 3.676 3.960 -0.007 0.000 0.218 33 G C 1.702 176.518 174.900 -0.139 0.000 1.154 33 G CA 0.921 45.954 45.100 -0.112 0.000 0.767 33 G HN 0.349 nan 8.290 nan 0.000 0.552 34 A N 0.432 123.169 122.820 -0.138 0.000 1.933 34 A HA 0.004 4.320 4.320 -0.007 0.000 0.218 34 A C 2.631 180.112 177.584 -0.173 0.000 1.175 34 A CA 2.289 54.247 52.037 -0.132 0.000 0.628 34 A CB -0.733 18.197 19.000 -0.116 0.000 0.814 34 A HN 0.435 nan 8.150 nan 0.000 0.444 35 S N -0.509 115.064 115.700 -0.211 0.000 2.383 35 S HA 0.009 4.475 4.470 -0.007 0.000 0.227 35 S C 2.164 176.509 174.600 -0.425 0.000 1.026 35 S CA 1.453 59.501 58.200 -0.253 0.000 0.981 35 S CB -0.442 62.622 63.200 -0.226 0.000 0.818 35 S HN 0.779 nan 8.310 nan 0.000 0.472 36 A N 1.495 123.980 122.820 -0.559 0.000 1.877 36 A HA 0.011 4.327 4.320 -0.007 0.000 0.216 36 A C 2.151 179.412 177.584 -0.538 0.000 1.186 36 A CA 1.667 53.103 52.037 -1.002 0.000 0.620 36 A CB -0.946 17.647 19.000 -0.677 0.000 0.822 36 A HN 0.584 nan 8.150 nan 0.000 0.443 37 L N -0.155 120.904 121.223 -0.273 0.000 2.046 37 L HA -0.011 4.325 4.340 -0.007 0.000 0.208 37 L C 2.520 179.310 176.870 -0.133 0.000 1.077 37 L CA 2.253 57.008 54.840 -0.141 0.000 0.747 37 L CB -0.796 41.206 42.059 -0.095 0.000 0.896 37 L HN 0.312 nan 8.230 nan 0.000 0.432 38 A N -1.655 121.071 122.820 -0.157 0.000 2.067 38 A HA -0.117 4.199 4.320 -0.007 0.000 0.219 38 A C 2.354 179.877 177.584 -0.102 0.000 1.158 38 A CA 1.643 53.608 52.037 -0.120 0.000 0.661 38 A CB -0.704 18.227 19.000 -0.114 0.000 0.801 38 A HN 0.531 nan 8.150 nan 0.000 0.452 39 S N -0.884 114.739 115.700 -0.128 0.000 2.436 39 S HA -0.048 4.418 4.470 -0.007 0.000 0.228 39 S C 1.782 176.401 174.600 0.032 0.000 1.014 39 S CA 1.372 59.553 58.200 -0.031 0.000 0.950 39 S CB -0.081 63.129 63.200 0.016 0.000 0.784 39 S HN 0.765 nan 8.310 nan 0.000 0.504 40 V N -0.800 119.125 119.914 0.019 0.000 3.263 40 V HA 0.252 4.368 4.120 -0.007 0.000 0.248 40 V C 1.715 177.772 176.094 -0.061 0.000 1.145 40 V CA 0.692 63.007 62.300 0.025 0.000 1.107 40 V CB -0.949 30.924 31.823 0.083 0.000 0.797 40 V HN 0.197 nan 8.190 nan 0.000 0.467 41 N N 2.114 120.760 118.700 -0.090 0.000 2.060 41 N HA -0.100 4.636 4.740 -0.007 0.000 0.195 41 N C -0.550 174.856 175.510 -0.174 0.000 1.028 41 N CA 2.667 55.627 53.050 -0.150 0.000 0.861 41 N CB -1.192 37.223 38.487 -0.120 0.000 1.029 41 N HN 0.403 nan 8.380 nan 0.000 0.428 42 P HA -0.060 nan 4.420 nan 0.000 0.220 42 P C 0.929 178.163 177.300 -0.110 0.000 1.148 42 P CA 0.856 63.894 63.100 -0.104 0.000 0.803 42 P CB 0.006 31.667 31.700 -0.065 0.000 0.782 43 L N -0.944 120.218 121.223 -0.102 0.000 2.456 43 L HA -0.091 4.245 4.340 -0.007 0.000 0.224 43 L C 2.093 178.885 176.870 -0.130 0.000 1.148 43 L CA 1.097 55.892 54.840 -0.075 0.000 0.825 43 L CB -0.732 41.313 42.059 -0.024 0.000 0.937 43 L HN 0.020 nan 8.230 nan 0.000 0.450 44 K N -0.196 120.020 120.400 -0.306 0.000 2.097 44 K HA -0.109 4.207 4.320 -0.007 0.000 0.206 44 K C 2.074 178.545 176.600 -0.216 0.000 1.049 44 K CA 1.631 57.596 56.287 -0.536 0.000 0.933 44 K CB -0.222 31.649 32.500 -1.050 0.000 0.717 44 K HN 0.247 nan 8.250 nan 0.000 0.442 45 T N 0.687 115.144 114.554 -0.160 0.000 2.821 45 T HA -0.098 4.248 4.350 -0.007 0.000 0.267 45 T C 1.869 176.558 174.700 -0.019 0.000 1.046 45 T CA 1.591 63.648 62.100 -0.072 0.000 1.139 45 T CB -0.253 68.572 68.868 -0.072 0.000 0.871 45 T HN 0.259 nan 8.240 nan 0.000 0.454 46 T N 1.791 116.334 114.554 -0.018 0.000 2.821 46 T HA -0.052 4.294 4.350 -0.007 0.000 0.267 46 T C 2.175 176.907 174.700 0.054 0.000 1.046 46 T CA 0.752 62.859 62.100 0.011 0.000 1.139 46 T CB -0.440 68.435 68.868 0.012 0.000 0.871 46 T HN 0.156 nan 8.240 nan 0.000 0.454 47 V N 1.611 121.581 119.914 0.093 0.000 2.270 47 V HA -0.116 4.000 4.120 -0.007 0.000 0.245 47 V C 2.707 178.902 176.094 0.168 0.000 1.043 47 V CA 1.487 63.888 62.300 0.169 0.000 1.014 47 V CB -0.469 31.544 31.823 0.316 0.000 0.645 47 V HN 0.380 nan 8.190 nan 0.000 0.447 48 E N 0.103 120.411 120.200 0.179 0.000 2.085 48 E HA -0.244 4.102 4.350 -0.007 0.000 0.194 48 E C 2.200 178.852 176.600 0.087 0.000 0.994 48 E CA 1.373 57.865 56.400 0.155 0.000 0.801 48 E CB -0.237 29.555 29.700 0.153 0.000 0.743 48 E HN 0.684 nan 8.360 nan 0.000 0.453 49 E N 0.362 120.593 120.200 0.051 0.000 2.106 49 E HA -0.110 4.236 4.350 -0.007 0.000 0.192 49 E C 2.003 178.607 176.600 0.007 0.000 0.984 49 E CA 0.851 57.258 56.400 0.012 0.000 0.806 49 E CB -0.034 29.655 29.700 -0.019 0.000 0.750 49 E HN 0.196 nan 8.360 nan 0.000 0.458 50 A N 1.153 123.998 122.820 0.040 0.000 1.873 50 A HA -0.146 4.171 4.320 -0.007 0.000 0.215 50 A C 2.170 179.830 177.584 0.127 0.000 1.186 50 A CA 0.950 53.034 52.037 0.078 0.000 0.616 50 A CB -0.604 18.477 19.000 0.135 0.000 0.823 50 A HN 0.125 nan 8.150 nan 0.000 0.442 51 L N 0.544 121.836 121.223 0.115 0.000 2.046 51 L HA -0.175 4.161 4.340 -0.007 0.000 0.208 51 L C 2.894 179.817 176.870 0.090 0.000 1.077 51 L CA 1.674 56.579 54.840 0.108 0.000 0.747 51 L CB -0.668 41.446 42.059 0.092 0.000 0.896 51 L HN 0.616 nan 8.230 nan 0.000 0.432 52 S N 0.706 116.447 115.700 0.068 0.000 2.500 52 S HA -0.183 4.283 4.470 -0.007 0.000 0.239 52 S C 1.640 176.267 174.600 0.046 0.000 0.989 52 S CA 0.902 59.132 58.200 0.050 0.000 0.951 52 S CB -0.386 62.835 63.200 0.035 0.000 0.759 52 S HN 0.647 nan 8.310 nan 0.000 0.523 53 R N -0.382 120.153 120.500 0.058 0.000 2.577 53 R HA 0.535 4.871 4.340 -0.007 0.000 0.344 53 R C 1.181 177.605 176.300 0.206 0.000 1.037 53 R CA 0.160 56.297 56.100 0.063 0.000 1.102 53 R CB -0.492 29.767 30.300 -0.069 0.000 1.313 53 R HN 0.315 nan 8.270 nan 0.000 0.561 54 G N 0.287 109.208 108.800 0.201 0.000 2.143 54 G HA2 -0.260 3.696 3.960 -0.007 0.000 0.248 54 G HA3 -0.260 3.696 3.960 -0.007 0.000 0.248 54 G C -0.599 174.490 174.900 0.315 0.000 0.991 54 G CA 0.439 45.673 45.100 0.223 0.000 0.689 54 G HN 0.313 nan 8.290 nan 0.000 0.522 55 W N 0.065 121.374 121.300 0.015 0.000 2.594 55 W HA 0.801 5.456 4.660 -0.009 0.000 0.365 55 W C 0.652 177.182 176.519 0.018 0.000 1.196 55 W CA -0.403 56.951 57.345 0.015 0.000 1.258 55 W CB 1.219 30.689 29.460 0.016 0.000 1.405 55 W HN 0.109 nan 8.180 nan 0.000 0.640 56 S N 0.023 115.861 115.700 0.231 0.000 2.704 56 S HA 0.670 5.136 4.470 -0.007 0.000 0.305 56 S C -1.211 173.491 174.600 0.169 0.000 1.107 56 S CA -0.755 57.529 58.200 0.140 0.000 0.993 56 S CB 1.869 65.100 63.200 0.052 0.000 1.110 56 S HN 0.252 nan 8.310 nan 0.000 0.534 57 V N 2.164 122.151 119.914 0.121 0.000 2.628 57 V HA 0.753 4.869 4.120 -0.007 0.000 0.306 57 V C -1.262 174.882 176.094 0.084 0.000 1.045 57 V CA -0.668 61.700 62.300 0.114 0.000 0.905 57 V CB 1.490 33.380 31.823 0.111 0.000 0.997 57 V HN 0.949 nan 8.190 nan 0.000 0.436 58 K N 3.564 124.011 120.400 0.078 0.000 2.385 58 K HA 0.764 5.080 4.320 -0.007 0.000 0.248 58 K C -0.403 176.227 176.600 0.050 0.000 0.955 58 K CA -0.468 55.853 56.287 0.056 0.000 0.816 58 K CB 2.014 34.544 32.500 0.050 0.000 1.250 58 K HN 0.703 nan 8.250 nan 0.000 0.434 59 S N 0.446 116.169 115.700 0.038 0.000 2.614 59 S HA 0.716 5.182 4.470 -0.007 0.000 0.265 59 S C 0.656 175.272 174.600 0.027 0.000 1.303 59 S CA 0.295 58.514 58.200 0.032 0.000 1.000 59 S CB 0.521 63.734 63.200 0.022 0.000 0.935 59 S HN 1.390 nan 8.310 nan 0.000 0.551 60 G N 0.259 109.072 108.800 0.022 0.000 2.549 60 G HA2 0.034 3.990 3.960 -0.007 0.000 0.404 60 G HA3 0.034 3.990 3.960 -0.007 0.000 0.404 60 G C 0.069 174.981 174.900 0.021 0.000 1.292 60 G CA 0.048 45.158 45.100 0.018 0.000 0.935 60 G HN 1.964 nan 8.290 nan 0.000 0.512 61 T N -1.612 112.954 114.554 0.019 0.000 3.293 61 T HA 0.643 4.989 4.350 -0.007 0.000 0.276 61 T C 1.225 175.937 174.700 0.021 0.000 1.003 61 T CA 1.033 63.144 62.100 0.019 0.000 0.916 61 T CB 0.434 69.311 68.868 0.014 0.000 1.134 61 T HN 1.820 nan 8.240 nan 0.000 0.530 62 G N 1.667 110.482 108.800 0.025 0.000 2.485 62 G HA2 0.520 4.476 3.960 -0.007 0.000 0.260 62 G HA3 0.520 4.476 3.960 -0.007 0.000 0.260 62 G C 0.103 175.024 174.900 0.035 0.000 1.459 62 G CA -0.044 45.073 45.100 0.028 0.000 1.060 62 G HN 0.629 nan 8.290 nan 0.000 0.546 63 T N -2.297 112.281 114.554 0.041 0.000 2.950 63 T HA 0.524 4.870 4.350 -0.007 0.000 0.288 63 T C -0.211 174.536 174.700 0.078 0.000 1.035 63 T CA -0.663 61.467 62.100 0.050 0.000 1.028 63 T CB 2.049 70.944 68.868 0.044 0.000 1.109 63 T HN 0.436 nan 8.240 nan 0.000 0.514 64 E N 1.059 121.317 120.200 0.098 0.000 2.384 64 E HA 0.096 4.442 4.350 -0.007 0.000 0.266 64 E C -0.776 175.937 176.600 0.188 0.000 1.012 64 E CA -0.075 56.431 56.400 0.176 0.000 0.901 64 E CB 0.469 30.270 29.700 0.169 0.000 0.967 64 E HN 0.545 nan 8.360 nan 0.000 0.435 65 D N 2.284 122.810 120.400 0.210 0.000 2.460 65 D HA 0.223 4.859 4.640 -0.007 0.000 0.232 65 D C 0.253 176.562 176.300 0.016 0.000 1.079 65 D CA -0.367 53.689 54.000 0.092 0.000 0.864 65 D CB 1.260 42.073 40.800 0.021 0.000 1.048 65 D HN 0.443 nan 8.370 nan 0.000 0.523 66 A N 2.908 125.775 122.820 0.079 0.000 2.015 66 A HA -0.099 4.217 4.320 -0.007 0.000 0.219 66 A C 1.944 179.434 177.584 -0.156 0.000 1.163 66 A CA 1.363 53.411 52.037 0.018 0.000 0.646 66 A CB -0.184 18.905 19.000 0.148 0.000 0.806 66 A HN 0.569 nan 8.150 nan 0.000 0.448 67 T N -0.042 114.447 114.554 -0.108 0.000 2.770 67 T HA -0.069 4.277 4.350 -0.007 0.000 0.263 67 T C 1.736 176.330 174.700 -0.177 0.000 1.039 67 T CA 1.671 63.703 62.100 -0.113 0.000 1.142 67 T CB -0.119 68.711 68.868 -0.064 0.000 0.868 67 T HN 0.544 nan 8.240 nan 0.000 0.435 68 K N 0.461 120.744 120.400 -0.195 0.000 2.367 68 K HA 0.198 4.514 4.320 -0.007 0.000 0.194 68 K C -0.000 176.383 176.600 -0.361 0.000 1.027 68 K CA -0.015 56.146 56.287 -0.210 0.000 1.075 68 K CB 0.309 32.735 32.500 -0.124 0.000 0.845 68 K HN 0.176 nan 8.250 nan 0.000 0.529 69 K N 1.913 121.929 120.400 -0.640 0.000 3.244 69 K HA -0.183 4.133 4.320 -0.007 0.000 0.270 69 K C -1.284 174.971 176.600 -0.574 0.000 1.016 69 K CA 0.690 56.175 56.287 -1.337 0.000 0.754 69 K CB -1.353 30.363 32.500 -1.307 0.000 1.326 69 K HN 0.332 nan 8.250 nan 0.000 0.465 70 E N 0.239 120.349 120.200 -0.150 0.000 2.222 70 E HA 0.437 4.783 4.350 -0.007 0.000 0.267 70 E C -0.547 176.243 176.600 0.318 0.000 0.884 70 E CA -1.070 55.408 56.400 0.130 0.000 0.764 70 E CB 2.388 32.113 29.700 0.041 0.000 1.169 70 E HN -0.035 nan 8.360 nan 0.000 0.413 71 V N 4.143 124.239 119.914 0.303 0.000 2.459 71 V HA 0.387 4.503 4.120 -0.007 0.000 0.295 71 V C -2.104 174.066 176.094 0.126 0.000 1.029 71 V CA -1.878 60.553 62.300 0.217 0.000 0.874 71 V CB 1.552 33.476 31.823 0.169 0.000 0.985 71 V HN 0.600 nan 8.190 nan 0.000 0.438 72 P HA 0.344 nan 4.420 nan 0.000 0.282 72 P C 0.606 177.936 177.300 0.051 0.000 1.259 72 P CA -0.458 62.681 63.100 0.064 0.000 0.826 72 P CB 1.775 33.507 31.700 0.053 0.000 1.064 73 L N 0.579 121.829 121.223 0.044 0.000 2.291 73 L HA 0.054 4.390 4.340 -0.007 0.000 0.214 73 L C 1.717 178.602 176.870 0.026 0.000 1.120 73 L CA 1.356 56.218 54.840 0.037 0.000 0.799 73 L CB -1.035 41.047 42.059 0.039 0.000 0.925 73 L HN 0.751 nan 8.230 nan 0.000 0.446 74 G N 0.562 109.377 108.800 0.025 0.000 2.147 74 G HA2 -0.243 3.713 3.960 -0.007 0.000 0.244 74 G HA3 -0.243 3.713 3.960 -0.007 0.000 0.244 74 G C -0.183 174.728 174.900 0.017 0.000 1.005 74 G CA 0.343 45.454 45.100 0.019 0.000 0.713 74 G HN 0.232 nan 8.290 nan 0.000 0.515 75 V N -0.675 119.251 119.914 0.020 0.000 2.851 75 V HA 0.834 4.950 4.120 -0.007 0.000 0.307 75 V C 0.287 176.392 176.094 0.017 0.000 1.129 75 V CA 0.037 62.349 62.300 0.021 0.000 0.932 75 V CB 1.790 33.629 31.823 0.028 0.000 1.024 75 V HN 1.698 nan 8.190 nan 0.000 0.426 76 A N 4.569 127.397 122.820 0.014 0.000 2.407 76 A HA 0.689 5.005 4.320 -0.007 0.000 0.248 76 A C 1.562 179.145 177.584 -0.002 0.000 1.082 76 A CA 0.440 52.480 52.037 0.006 0.000 0.785 76 A CB 0.893 19.895 19.000 0.004 0.000 1.020 76 A HN 2.088 nan 8.150 nan 0.000 0.489 77 A N 1.309 124.118 122.820 -0.017 0.000 1.948 77 A HA -0.165 4.151 4.320 -0.007 0.000 0.220 77 A C 1.218 178.762 177.584 -0.068 0.000 1.177 77 A CA 2.113 54.123 52.037 -0.046 0.000 0.636 77 A CB -0.487 18.481 19.000 -0.052 0.000 0.815 77 A HN 0.891 nan 8.150 nan 0.000 0.449 78 D N -1.249 119.127 120.400 -0.041 0.000 2.463 78 D HA 0.459 5.095 4.640 -0.007 0.000 0.224 78 D C 1.166 177.469 176.300 0.005 0.000 1.174 78 D CA 0.520 54.498 54.000 -0.035 0.000 0.829 78 D CB -0.382 40.400 40.800 -0.030 0.000 0.993 78 D HN 0.276 nan 8.370 nan 0.000 0.497 79 A N 0.731 123.563 122.820 0.021 0.000 1.948 79 A HA -0.209 4.107 4.320 -0.007 0.000 0.220 79 A C 1.366 178.988 177.584 0.063 0.000 1.177 79 A CA 1.026 53.087 52.037 0.039 0.000 0.636 79 A CB -0.570 18.455 19.000 0.041 0.000 0.815 79 A HN 0.298 nan 8.150 nan 0.000 0.449 80 N N 0.100 118.868 118.700 0.113 0.000 2.485 80 N HA 0.152 4.888 4.740 -0.007 0.000 0.243 80 N C 0.172 175.777 175.510 0.158 0.000 0.987 80 N CA -0.385 52.760 53.050 0.158 0.000 0.940 80 N CB 0.835 39.494 38.487 0.286 0.000 1.122 80 N HN -0.026 nan 8.380 nan 0.000 0.509 81 K N 2.687 123.143 120.400 0.094 0.000 2.589 81 K HA -0.101 4.215 4.320 -0.007 0.000 0.195 81 K C 1.302 177.958 176.600 0.094 0.000 1.040 81 K CA 0.221 56.550 56.287 0.070 0.000 0.950 81 K CB -0.217 32.308 32.500 0.042 0.000 0.781 81 K HN 0.507 nan 8.250 nan 0.000 0.486 82 L N -0.932 120.393 121.223 0.170 0.000 2.217 82 L HA 0.014 4.350 4.340 -0.007 0.000 0.211 82 L C 0.936 177.966 176.870 0.266 0.000 1.107 82 L CA 1.556 56.514 54.840 0.197 0.000 0.783 82 L CB -0.037 42.127 42.059 0.175 0.000 0.919 82 L HN 0.229 nan 8.230 nan 0.000 0.442 83 G N -2.163 106.771 108.800 0.223 0.000 2.474 83 G HA2 0.404 4.360 3.960 -0.007 0.000 0.234 83 G HA3 0.404 4.360 3.960 -0.007 0.000 0.234 83 G C -1.206 173.415 174.900 -0.466 0.000 1.204 83 G CA 0.119 45.138 45.100 -0.135 0.000 0.939 83 G HN 0.238 nan 8.290 nan 0.000 0.491 84 T N -1.180 112.929 114.554 -0.742 0.000 2.876 84 T HA 0.742 5.088 4.350 -0.007 0.000 0.289 84 T C -0.552 173.747 174.700 -0.669 0.000 1.014 84 T CA -0.531 61.236 62.100 -0.554 0.000 0.986 84 T CB 1.797 70.499 68.868 -0.276 0.000 1.021 84 T HN 0.548 nan 8.240 nan 0.000 0.458 85 I N 2.021 122.359 120.570 -0.388 0.000 2.385 85 I HA 0.700 4.866 4.170 -0.007 0.000 0.294 85 I C 0.287 176.348 176.117 -0.094 0.000 0.988 85 I CA -0.829 60.357 61.300 -0.189 0.000 1.265 85 I CB 1.509 39.485 38.000 -0.040 0.000 1.388 85 I HN 1.005 nan 8.210 nan 0.000 0.480 86 A N 6.042 128.839 122.820 -0.039 0.000 2.549 86 A HA 0.809 5.125 4.320 -0.007 0.000 0.297 86 A C -1.685 175.914 177.584 0.026 0.000 1.061 86 A CA -0.486 51.544 52.037 -0.012 0.000 0.690 86 A CB 1.798 20.783 19.000 -0.025 0.000 1.287 86 A HN 0.585 nan 8.150 nan 0.000 0.402 87 L N 1.093 122.334 121.223 0.030 0.000 2.346 87 L HA 0.854 5.190 4.340 -0.007 0.000 0.276 87 L C -0.459 176.433 176.870 0.038 0.000 1.006 87 L CA -0.172 54.698 54.840 0.050 0.000 0.817 87 L CB 1.597 43.689 42.059 0.055 0.000 1.272 87 L HN 0.730 nan 8.230 nan 0.000 0.421 88 K N 6.274 126.699 120.400 0.042 0.000 2.565 88 K HA 0.558 4.874 4.320 -0.007 0.000 0.251 88 K C -2.923 173.689 176.600 0.021 0.000 0.956 88 K CA -1.552 54.751 56.287 0.026 0.000 0.809 88 K CB 2.333 34.844 32.500 0.019 0.000 1.267 88 K HN 0.411 nan 8.250 nan 0.000 0.438 89 P HA 0.147 nan 4.420 nan 0.000 0.274 89 P C -1.163 176.148 177.300 0.019 0.000 1.246 89 P CA -0.107 63.000 63.100 0.011 0.000 0.795 89 P CB 0.771 32.473 31.700 0.004 0.000 1.006 90 D N 0.960 121.370 120.400 0.015 0.000 2.473 90 D HA 0.325 4.961 4.640 -0.007 0.000 0.253 90 D C -2.005 174.303 176.300 0.013 0.000 1.233 90 D CA -1.874 52.138 54.000 0.019 0.000 0.908 90 D CB 0.519 41.330 40.800 0.019 0.000 1.170 90 D HN 0.214 nan 8.370 nan 0.000 0.558 91 P HA 0.586 nan 4.420 nan 0.000 0.274 91 P C -1.234 176.080 177.300 0.024 0.000 1.256 91 P CA -0.721 62.394 63.100 0.024 0.000 0.795 91 P CB 1.141 32.853 31.700 0.020 0.000 1.038 92 A N 0.850 123.692 122.820 0.036 0.000 2.356 92 A HA 0.461 4.777 4.320 -0.007 0.000 0.310 92 A C 0.120 177.728 177.584 0.040 0.000 1.075 92 A CA -0.497 51.559 52.037 0.032 0.000 0.746 92 A CB 1.040 20.063 19.000 0.039 0.000 1.221 92 A HN 0.631 nan 8.150 nan 0.000 0.443 93 D N 1.165 121.580 120.400 0.025 0.000 2.431 93 D HA 0.295 4.931 4.640 -0.007 0.000 0.213 93 D C 1.010 177.325 176.300 0.025 0.000 1.130 93 D CA 0.715 54.733 54.000 0.030 0.000 0.834 93 D CB 0.142 40.950 40.800 0.013 0.000 0.985 93 D HN 1.528 nan 8.370 nan 0.000 0.504 94 G N 0.628 109.435 108.800 0.011 0.000 2.176 94 G HA2 -0.337 3.619 3.960 -0.007 0.000 0.253 94 G HA3 -0.337 3.619 3.960 -0.007 0.000 0.253 94 G C 1.056 175.946 174.900 -0.018 0.000 0.979 94 G CA 0.818 45.915 45.100 -0.005 0.000 0.641 94 G HN 0.637 nan 8.290 nan 0.000 0.530 95 T N -2.608 111.938 114.554 -0.014 0.000 3.107 95 T HA 0.715 5.061 4.350 -0.007 0.000 0.249 95 T C 0.785 175.469 174.700 -0.026 0.000 1.096 95 T CA 1.303 63.392 62.100 -0.018 0.000 1.012 95 T CB 0.596 69.457 68.868 -0.012 0.000 0.977 95 T HN 1.846 nan 8.240 nan 0.000 0.527 96 A N 0.587 123.387 122.820 -0.033 0.000 2.594 96 A HA 0.606 4.922 4.320 -0.007 0.000 0.291 96 A C -1.359 176.188 177.584 -0.061 0.000 1.105 96 A CA -0.978 51.035 52.037 -0.040 0.000 0.694 96 A CB 0.918 19.901 19.000 -0.028 0.000 1.291 96 A HN 0.206 nan 8.150 nan 0.000 0.410 97 D N 0.360 120.719 120.400 -0.068 0.000 2.449 97 D HA 0.353 4.990 4.640 -0.007 0.000 0.236 97 D C -0.292 175.954 176.300 -0.090 0.000 1.149 97 D CA 1.141 55.082 54.000 -0.098 0.000 0.878 97 D CB 0.532 41.283 40.800 -0.082 0.000 1.198 97 D HN 0.398 nan 8.370 nan 0.000 0.446 98 I N 0.581 121.067 120.570 -0.138 0.000 2.608 98 I HA 0.268 4.434 4.170 -0.007 0.000 0.295 98 I C 0.157 176.241 176.117 -0.055 0.000 1.049 98 I CA -0.624 60.624 61.300 -0.087 0.000 1.063 98 I CB 2.241 40.188 38.000 -0.090 0.000 1.248 98 I HN 0.280 nan 8.210 nan 0.000 0.424 99 T N 3.946 118.521 114.554 0.035 0.000 2.876 99 T HA 0.731 5.077 4.350 -0.007 0.000 0.289 99 T C -0.891 173.895 174.700 0.144 0.000 1.014 99 T CA -0.770 61.388 62.100 0.095 0.000 0.986 99 T CB 1.587 70.492 68.868 0.062 0.000 1.021 99 T HN 0.357 nan 8.240 nan 0.000 0.458 100 L N 3.333 124.677 121.223 0.201 0.000 2.343 100 L HA 0.648 4.984 4.340 -0.007 0.000 0.278 100 L C 0.254 177.208 176.870 0.139 0.000 0.996 100 L CA -0.714 54.226 54.840 0.166 0.000 0.831 100 L CB 2.047 44.217 42.059 0.184 0.000 1.232 100 L HN 1.064 nan 8.230 nan 0.000 0.413 101 T N -0.563 114.054 114.554 0.105 0.000 2.887 101 T HA 0.617 4.963 4.350 -0.007 0.000 0.288 101 T C -0.925 173.847 174.700 0.120 0.000 1.021 101 T CA -0.623 61.541 62.100 0.107 0.000 1.000 101 T CB 2.208 71.115 68.868 0.065 0.000 1.034 101 T HN 0.213 nan 8.240 nan 0.000 0.467 102 F N 1.795 121.756 119.950 0.018 0.000 2.460 102 F HA 0.523 5.045 4.527 -0.008 0.000 0.341 102 F C -0.335 175.468 175.800 0.005 0.000 1.130 102 F CA -0.481 57.524 58.000 0.007 0.000 0.962 102 F CB 1.728 40.727 39.000 -0.000 0.000 1.171 102 F HN 0.710 nan 8.300 nan 0.000 0.436 103 T N 7.413 121.876 114.554 -0.153 0.000 2.733 103 T HA 0.280 4.627 4.350 -0.007 0.000 0.294 103 T C 0.562 175.254 174.700 -0.014 0.000 0.956 103 T CA -0.468 61.610 62.100 -0.037 0.000 0.987 103 T CB 0.652 69.467 68.868 -0.089 0.000 0.920 103 T HN 0.518 nan 8.240 nan 0.000 0.470 104 M N 3.270 122.965 119.600 0.158 0.000 3.596 104 M HA 0.182 4.658 4.480 -0.007 0.000 0.219 104 M C 1.736 178.080 176.300 0.073 0.000 1.471 104 M CA -0.329 55.084 55.300 0.188 0.000 1.644 104 M CB -0.243 32.458 32.600 0.169 0.000 1.083 104 M HN 0.822 nan 8.290 nan 0.000 0.579 105 G N 0.343 109.156 108.800 0.021 0.000 2.534 105 G HA2 -0.047 3.909 3.960 -0.007 0.000 0.217 105 G HA3 -0.047 3.909 3.960 -0.007 0.000 0.217 105 G C 1.148 176.055 174.900 0.012 0.000 1.128 105 G CA 0.476 45.577 45.100 0.002 0.000 0.784 105 G HN 0.721 nan 8.290 nan 0.000 0.542 106 G N -0.341 108.478 108.800 0.032 0.000 3.575 106 G HA2 0.547 4.503 3.960 -0.007 0.000 0.273 106 G HA3 0.547 4.503 3.960 -0.007 0.000 0.273 106 G C 0.481 175.395 174.900 0.024 0.000 1.053 106 G CA 0.611 45.727 45.100 0.027 0.000 0.803 106 G HN 0.580 nan 8.290 nan 0.000 0.528 107 A N -0.120 122.712 122.820 0.020 0.000 2.257 107 A HA 0.796 5.112 4.320 -0.007 0.000 0.289 107 A C 1.088 178.656 177.584 -0.027 0.000 1.095 107 A CA 0.194 52.225 52.037 -0.010 0.000 0.836 107 A CB 0.266 19.256 19.000 -0.017 0.000 1.111 107 A HN 0.513 nan 8.150 nan 0.000 0.497 108 G N -0.805 107.961 108.800 -0.057 0.000 2.683 108 G HA2 0.390 4.346 3.960 -0.007 0.000 0.260 108 G HA3 0.390 4.346 3.960 -0.007 0.000 0.260 108 G C -1.578 173.289 174.900 -0.056 0.000 1.238 108 G CA -0.527 44.538 45.100 -0.057 0.000 0.934 108 G HN 0.438 nan 8.290 nan 0.000 0.534 109 P HA -0.151 nan 4.420 nan 0.000 0.216 109 P C 1.894 179.172 177.300 -0.037 0.000 1.154 109 P CA 1.407 64.490 63.100 -0.028 0.000 0.865 109 P CB 0.204 31.895 31.700 -0.014 0.000 0.789 110 K N -0.856 119.491 120.400 -0.088 0.000 2.057 110 K HA -0.063 4.253 4.320 -0.007 0.000 0.206 110 K C 1.499 178.053 176.600 -0.076 0.000 1.050 110 K CA 1.459 57.684 56.287 -0.103 0.000 0.935 110 K CB -0.856 31.443 32.500 -0.334 0.000 0.715 110 K HN 0.300 nan 8.250 nan 0.000 0.439 111 N N 0.311 118.943 118.700 -0.113 0.000 2.254 111 N HA -0.009 4.727 4.740 -0.007 0.000 0.190 111 N C -0.114 175.389 175.510 -0.012 0.000 1.107 111 N CA -0.168 52.849 53.050 -0.056 0.000 0.869 111 N CB 0.574 39.006 38.487 -0.093 0.000 0.983 111 N HN 0.025 nan 8.380 nan 0.000 0.487 112 K N 0.962 121.353 120.400 -0.015 0.000 2.440 112 K HA -0.098 4.218 4.320 -0.007 0.000 0.275 112 K C 0.898 177.507 176.600 0.015 0.000 1.082 112 K CA 1.053 57.341 56.287 0.002 0.000 1.135 112 K CB -0.108 32.392 32.500 -0.001 0.000 0.864 112 K HN 0.332 nan 8.250 nan 0.000 0.479 113 G N 3.138 111.951 108.800 0.022 0.000 2.205 113 G HA2 -0.239 3.717 3.960 -0.007 0.000 0.261 113 G HA3 -0.239 3.717 3.960 -0.007 0.000 0.261 113 G C -0.084 174.836 174.900 0.034 0.000 0.980 113 G CA 0.114 45.227 45.100 0.022 0.000 0.632 113 G HN 0.550 nan 8.290 nan 0.000 0.533 114 K N 0.251 120.677 120.400 0.044 0.000 2.219 114 K HA 0.613 4.929 4.320 -0.007 0.000 0.258 114 K C 0.586 177.229 176.600 0.073 0.000 1.008 114 K CA -0.056 56.264 56.287 0.054 0.000 0.928 114 K CB 0.840 33.374 32.500 0.057 0.000 0.983 114 K HN 0.410 nan 8.250 nan 0.000 0.484 115 I N 2.310 122.923 120.570 0.071 0.000 2.545 115 I HA 0.365 4.531 4.170 -0.007 0.000 0.292 115 I C -0.110 176.060 176.117 0.090 0.000 1.040 115 I CA -0.660 60.692 61.300 0.087 0.000 1.068 115 I CB 1.659 39.696 38.000 0.062 0.000 1.251 115 I HN 0.256 nan 8.210 nan 0.000 0.424 116 I N 4.664 125.305 120.570 0.118 0.000 2.354 116 I HA 0.365 4.531 4.170 -0.007 0.000 0.292 116 I C -0.492 175.689 176.117 0.107 0.000 0.989 116 I CA -0.217 61.141 61.300 0.097 0.000 1.188 116 I CB 1.917 39.964 38.000 0.077 0.000 1.342 116 I HN 0.539 nan 8.210 nan 0.000 0.457 117 T N 7.242 121.850 114.554 0.090 0.000 2.807 117 T HA 0.549 4.895 4.350 -0.007 0.000 0.279 117 T C -0.290 174.483 174.700 0.121 0.000 0.993 117 T CA -0.521 61.640 62.100 0.101 0.000 0.970 117 T CB 1.500 70.416 68.868 0.080 0.000 0.950 117 T HN 0.286 nan 8.240 nan 0.000 0.441 118 L N 3.350 124.674 121.223 0.169 0.000 2.298 118 L HA 0.470 4.806 4.340 -0.007 0.000 0.284 118 L C 0.017 177.083 176.870 0.328 0.000 1.013 118 L CA -0.664 54.336 54.840 0.266 0.000 0.824 118 L CB 1.358 43.577 42.059 0.267 0.000 1.221 118 L HN 0.621 nan 8.230 nan 0.000 0.418 119 T N 3.038 117.732 114.554 0.233 0.000 2.779 119 T HA 0.364 4.710 4.350 -0.007 0.000 0.280 119 T C -0.198 174.393 174.700 -0.181 0.000 0.987 119 T CA -0.515 61.611 62.100 0.043 0.000 0.966 119 T CB 1.633 70.506 68.868 0.009 0.000 0.933 119 T HN 0.431 nan 8.240 nan 0.000 0.442 120 R N 2.976 123.145 120.500 -0.551 0.000 2.246 120 R HA 0.361 4.697 4.340 -0.007 0.000 0.332 120 R C -0.197 175.818 176.300 -0.476 0.000 0.974 120 R CA -0.556 54.978 56.100 -0.943 0.000 0.837 120 R CB 0.413 29.678 30.300 -1.725 0.000 1.145 120 R HN 0.742 nan 8.270 nan 0.000 0.467 121 T N 1.995 116.352 114.554 -0.328 0.000 2.779 121 T HA 0.204 4.550 4.350 -0.007 0.000 0.296 121 T C 1.461 176.050 174.700 -0.185 0.000 0.938 121 T CA -0.287 61.697 62.100 -0.195 0.000 1.119 121 T CB 1.734 70.528 68.868 -0.123 0.000 0.891 121 T HN 0.638 nan 8.240 nan 0.000 0.526 122 A N 3.307 126.042 122.820 -0.142 0.000 1.972 122 A HA 0.139 4.455 4.320 -0.007 0.000 0.219 122 A C 2.555 180.093 177.584 -0.077 0.000 1.169 122 A CA 1.494 53.466 52.037 -0.108 0.000 0.635 122 A CB -1.212 17.741 19.000 -0.079 0.000 0.810 122 A HN 1.118 nan 8.150 nan 0.000 0.446 123 A N 0.815 123.595 122.820 -0.066 0.000 1.877 123 A HA -0.148 4.168 4.320 -0.007 0.000 0.216 123 A C 1.564 179.123 177.584 -0.042 0.000 1.186 123 A CA 2.043 54.053 52.037 -0.046 0.000 0.620 123 A CB -0.498 18.479 19.000 -0.038 0.000 0.822 123 A HN 0.669 nan 8.150 nan 0.000 0.443 124 D N -3.937 116.432 120.400 -0.052 0.000 2.469 124 D HA 0.346 4.982 4.640 -0.007 0.000 0.213 124 D C 1.005 177.276 176.300 -0.048 0.000 1.135 124 D CA 0.678 54.655 54.000 -0.039 0.000 0.834 124 D CB -0.407 40.375 40.800 -0.029 0.000 1.009 124 D HN 0.729 nan 8.370 nan 0.000 0.507 125 G N 0.670 109.415 108.800 -0.092 0.000 2.203 125 G HA2 -0.290 3.666 3.960 -0.007 0.000 0.263 125 G HA3 -0.290 3.666 3.960 -0.007 0.000 0.263 125 G C -0.071 174.751 174.900 -0.131 0.000 1.012 125 G CA 0.432 45.459 45.100 -0.122 0.000 0.749 125 G HN 0.409 nan 8.290 nan 0.000 0.512 126 L N -1.246 119.898 121.223 -0.131 0.000 2.334 126 L HA 0.661 4.997 4.340 -0.007 0.000 0.277 126 L C 0.383 177.178 176.870 -0.126 0.000 1.075 126 L CA -1.049 53.763 54.840 -0.046 0.000 0.804 126 L CB 0.793 42.850 42.059 -0.003 0.000 1.174 126 L HN 0.161 nan 8.230 nan 0.000 0.438 127 W N 2.559 123.863 121.300 0.007 0.000 2.551 127 W HA 0.580 5.242 4.660 0.003 0.000 0.330 127 W C -0.021 176.503 176.519 0.007 0.000 1.063 127 W CA -0.400 56.950 57.345 0.009 0.000 1.222 127 W CB 1.351 30.817 29.460 0.009 0.000 1.349 127 W HN 0.256 nan 8.180 nan 0.000 0.536 128 K N 2.670 123.217 120.400 0.245 0.000 2.468 128 K HA 0.559 4.875 4.320 -0.007 0.000 0.252 128 K C -1.453 175.234 176.600 0.144 0.000 0.932 128 K CA -0.670 55.705 56.287 0.147 0.000 0.794 128 K CB 1.786 34.333 32.500 0.079 0.000 1.241 128 K HN 0.628 nan 8.250 nan 0.000 0.428 129 c N 3.655 122.318 118.600 0.105 0.000 2.295 129 c HA 0.729 5.295 4.570 -0.007 0.000 0.331 129 c C -0.240 173.886 174.090 0.061 0.000 1.280 129 c CA 0.080 56.459 56.329 0.085 0.000 1.746 129 c CB -0.295 42.251 42.510 0.060 0.000 2.328 129 c HN 0.833 nan 8.230 nan 0.000 0.521 130 T N 2.489 117.079 114.554 0.060 0.000 2.906 130 T HA 0.768 5.114 4.350 -0.007 0.000 0.295 130 T C -0.639 174.089 174.700 0.047 0.000 1.075 130 T CA -0.556 61.572 62.100 0.046 0.000 1.005 130 T CB 1.692 70.585 68.868 0.042 0.000 1.136 130 T HN 0.886 nan 8.240 nan 0.000 0.498 131 S N 0.058 115.782 115.700 0.040 0.000 2.541 131 S HA 0.502 4.968 4.470 -0.007 0.000 0.271 131 S C -0.996 173.628 174.600 0.041 0.000 1.133 131 S CA -0.587 57.640 58.200 0.044 0.000 0.876 131 S CB 1.631 64.857 63.200 0.043 0.000 1.105 131 S HN 0.924 nan 8.310 nan 0.000 0.470 132 D N 1.990 122.418 120.400 0.046 0.000 2.402 132 D HA 0.164 4.800 4.640 -0.007 0.000 0.216 132 D C 0.359 176.691 176.300 0.052 0.000 1.128 132 D CA -0.101 53.924 54.000 0.042 0.000 0.833 132 D CB -0.040 40.783 40.800 0.038 0.000 0.971 132 D HN 0.556 nan 8.370 nan 0.000 0.503 133 Q N 0.351 120.190 119.800 0.066 0.000 2.500 133 Q HA 0.194 4.530 4.340 -0.007 0.000 0.215 133 Q C -0.373 175.682 176.000 0.091 0.000 1.062 133 Q CA -0.427 55.436 55.803 0.099 0.000 0.996 133 Q CB 0.505 29.323 28.738 0.134 0.000 1.239 133 Q HN 0.075 nan 8.270 nan 0.000 0.578 134 D N 1.671 122.156 120.400 0.141 0.000 2.424 134 D HA -0.088 4.548 4.640 -0.007 0.000 0.244 134 D C 0.928 177.194 176.300 -0.057 0.000 1.134 134 D CA 0.174 54.197 54.000 0.039 0.000 0.881 134 D CB 0.697 41.522 40.800 0.041 0.000 1.191 134 D HN 0.543 nan 8.370 nan 0.000 0.445 135 E N 2.439 122.586 120.200 -0.088 0.000 2.169 135 E HA -0.310 4.036 4.350 -0.007 0.000 0.202 135 E C 1.482 177.981 176.600 -0.169 0.000 1.016 135 E CA 1.467 57.809 56.400 -0.097 0.000 0.817 135 E CB 0.133 29.783 29.700 -0.082 0.000 0.736 135 E HN 0.706 nan 8.360 nan 0.000 0.462 136 Q N -1.148 118.442 119.800 -0.349 0.000 2.364 136 Q HA -0.125 4.211 4.340 -0.007 0.000 0.207 136 Q C 1.065 176.801 176.000 -0.440 0.000 0.970 136 Q CA 1.144 56.669 55.803 -0.464 0.000 0.888 136 Q CB -0.253 28.080 28.738 -0.675 0.000 0.951 136 Q HN 0.240 nan 8.270 nan 0.000 0.469 137 F N 0.752 120.687 119.950 -0.024 0.000 2.653 137 F HA 0.419 4.942 4.527 -0.007 0.000 0.304 137 F C 0.492 176.268 175.800 -0.040 0.000 1.092 137 F CA -1.110 56.867 58.000 -0.039 0.000 1.279 137 F CB 0.338 39.312 39.000 -0.043 0.000 1.044 137 F HN -0.073 nan 8.300 nan 0.000 0.564 138 I N 2.859 123.476 120.570 0.078 0.000 2.496 138 I HA 0.158 4.324 4.170 -0.007 0.000 0.285 138 I C -1.896 174.235 176.117 0.023 0.000 1.080 138 I CA -1.746 59.581 61.300 0.044 0.000 1.404 138 I CB 0.522 38.533 38.000 0.018 0.000 1.403 138 I HN -0.180 nan 8.210 nan 0.000 0.539 139 P HA 0.043 nan 4.420 nan 0.000 0.269 139 P C -1.022 176.276 177.300 -0.004 0.000 1.215 139 P CA -0.548 62.549 63.100 -0.004 0.000 0.780 139 P CB 0.324 32.012 31.700 -0.020 0.000 0.898 140 K N 1.378 121.774 120.400 -0.007 0.000 2.451 140 K HA 0.325 4.641 4.320 -0.007 0.000 0.280 140 K C 0.836 177.434 176.600 -0.004 0.000 1.020 140 K CA 0.141 56.425 56.287 -0.005 0.000 1.008 140 K CB -0.584 31.913 32.500 -0.006 0.000 0.917 140 K HN 0.741 nan 8.250 nan 0.000 0.478 141 G N 1.485 110.285 108.800 0.001 0.000 2.195 141 G HA2 -0.255 3.701 3.960 -0.007 0.000 0.224 141 G HA3 -0.255 3.701 3.960 -0.007 0.000 0.224 141 G C -0.029 174.879 174.900 0.013 0.000 0.990 141 G CA -0.071 45.032 45.100 0.006 0.000 0.639 141 G HN 0.765 nan 8.290 nan 0.000 0.514 142 c N 1.086 119.693 118.600 0.012 0.000 2.486 142 c HA 0.985 5.551 4.570 -0.007 0.000 0.348 142 c C 0.787 174.887 174.090 0.016 0.000 1.203 142 c CA 0.672 57.012 56.329 0.019 0.000 1.911 142 c CB 1.582 44.103 42.510 0.019 0.000 2.340 142 c HN 1.368 nan 8.230 nan 0.000 0.511 143 S N 2.604 118.316 115.700 0.021 0.000 2.776 143 S HA 0.660 5.126 4.470 -0.007 0.000 0.292 143 S C -0.997 173.614 174.600 0.018 0.000 1.187 143 S CA -0.879 57.330 58.200 0.015 0.000 0.834 143 S CB 0.975 64.184 63.200 0.014 0.000 1.199 143 S HN 0.827 nan 8.310 nan 0.000 0.514 144 R N 0.000 120.508 120.500 0.013 0.000 2.786 144 R HA 0.000 4.336 4.340 -0.007 0.000 0.208 144 R CA 0.000 56.109 56.100 0.015 0.000 0.921 144 R CB 0.000 30.305 30.300 0.009 0.000 0.687 144 R HN 0.000 nan 8.270 nan 0.000 0.535