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 3g2u_1_A DATA FIRST_RESID 7 DATA SEQUENCE PETLEARINR ATNPLNKELD WASINGFcEQ LNEDFEGPPL ATRLLAHKIQ DATA SEQUENCE SPQEWEAIQA LTVLETcMKS CGKRFHDEVG KFRFLNELIK VVSPKYLGSR DATA SEQUENCE TSEKVKNKIL ELLYSWTVGL PEEVKIAEAY QMLKKQGIVK 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 7 P HA 0.000 nan 4.420 nan 0.000 0.216 7 P C 0.000 177.294 177.300 -0.010 0.000 1.155 7 P CA 0.000 63.091 63.100 -0.015 0.000 0.800 7 P CB 0.000 31.685 31.700 -0.026 0.000 0.726 8 E N 0.400 120.597 120.200 -0.006 0.000 2.331 8 E HA 0.464 4.845 4.350 0.052 0.000 0.272 8 E C 0.192 176.791 176.600 -0.002 0.000 1.036 8 E CA -0.322 56.080 56.400 0.003 0.000 0.864 8 E CB 0.793 30.501 29.700 0.014 0.000 1.035 8 E HN 0.504 nan 8.360 nan 0.000 0.408 9 T N 0.353 114.910 114.554 0.005 0.000 2.860 9 T HA 0.020 4.402 4.350 0.052 0.000 0.299 9 T C 1.196 175.908 174.700 0.020 0.000 1.045 9 T CA -0.790 61.312 62.100 0.002 0.000 1.071 9 T CB 0.523 69.397 68.868 0.010 0.000 0.985 9 T HN 0.222 nan 8.240 nan 0.000 0.537 10 L N 1.195 122.417 121.223 -0.003 0.000 2.043 10 L HA -0.065 4.307 4.340 0.052 0.000 0.212 10 L C 2.646 179.625 176.870 0.183 0.000 1.075 10 L CA 1.810 56.673 54.840 0.039 0.000 0.752 10 L CB -1.522 40.498 42.059 -0.064 0.000 0.891 10 L HN 0.798 nan 8.230 nan 0.000 0.432 11 E N -0.861 119.405 120.200 0.110 0.000 2.031 11 E HA -0.175 4.206 4.350 0.052 0.000 0.193 11 E C 2.284 178.934 176.600 0.083 0.000 0.994 11 E CA 1.501 57.961 56.400 0.100 0.000 0.800 11 E CB -0.489 29.247 29.700 0.059 0.000 0.752 11 E HN 0.492 nan 8.360 nan 0.000 0.447 12 A N 0.601 123.460 122.820 0.064 0.000 1.902 12 A HA -0.174 4.178 4.320 0.052 0.000 0.217 12 A C 2.094 179.711 177.584 0.055 0.000 1.181 12 A CA 1.609 53.674 52.037 0.046 0.000 0.623 12 A CB -0.358 18.662 19.000 0.033 0.000 0.818 12 A HN 0.005 nan 8.150 nan 0.000 0.443 13 R N -0.568 119.989 120.500 0.096 0.000 2.088 13 R HA -0.096 4.275 4.340 0.052 0.000 0.232 13 R C 1.901 178.252 176.300 0.085 0.000 1.136 13 R CA 1.663 57.841 56.100 0.130 0.000 0.926 13 R CB -0.936 29.514 30.300 0.250 0.000 0.837 13 R HN 0.479 nan 8.270 nan 0.000 0.429 14 I N 1.240 121.883 120.570 0.123 0.000 2.286 14 I HA -0.249 3.953 4.170 0.052 0.000 0.248 14 I C 1.196 177.256 176.117 -0.095 0.000 1.115 14 I CA 1.478 62.714 61.300 -0.106 0.000 1.392 14 I CB -0.555 37.389 38.000 -0.093 0.000 1.065 14 I HN 0.184 nan 8.210 nan 0.000 0.418 15 N N 0.360 119.046 118.700 -0.022 0.000 2.120 15 N HA -0.173 4.598 4.740 0.052 0.000 0.188 15 N C 2.065 177.544 175.510 -0.052 0.000 1.024 15 N CA 1.195 54.227 53.050 -0.029 0.000 0.852 15 N CB -0.406 38.083 38.487 0.004 0.000 1.003 15 N HN 0.364 nan 8.380 nan 0.000 0.424 16 R N 0.423 120.898 120.500 -0.041 0.000 2.075 16 R HA 0.061 4.433 4.340 0.052 0.000 0.232 16 R C 1.945 178.182 176.300 -0.104 0.000 1.126 16 R CA 1.264 57.334 56.100 -0.051 0.000 0.963 16 R CB -0.218 30.067 30.300 -0.025 0.000 0.858 16 R HN 0.197 nan 8.270 nan 0.000 0.435 17 A N -0.238 122.500 122.820 -0.137 0.000 2.121 17 A HA -0.097 4.254 4.320 0.052 0.000 0.218 17 A C 1.673 179.077 177.584 -0.300 0.000 1.154 17 A CA 1.750 53.658 52.037 -0.216 0.000 0.679 17 A CB -0.167 18.689 19.000 -0.239 0.000 0.795 17 A HN 0.519 nan 8.150 nan 0.000 0.458 18 T N -3.990 110.401 114.554 -0.270 0.000 3.111 18 T HA 0.144 4.525 4.350 0.052 0.000 0.284 18 T C 0.333 174.864 174.700 -0.282 0.000 0.983 18 T CA -0.311 61.589 62.100 -0.333 0.000 0.900 18 T CB -0.529 68.175 68.868 -0.272 0.000 1.132 18 T HN 0.217 nan 8.240 nan 0.000 0.531 19 N N 4.073 122.661 118.700 -0.186 0.000 2.236 19 N HA 0.004 4.775 4.740 0.052 0.000 0.274 19 N C -1.474 173.978 175.510 -0.095 0.000 1.339 19 N CA -0.868 52.121 53.050 -0.103 0.000 0.845 19 N CB 1.310 39.769 38.487 -0.046 0.000 1.091 19 N HN 0.177 nan 8.380 nan 0.000 0.489 20 P HA -0.090 nan 4.420 nan 0.000 0.236 20 P C 1.216 178.666 177.300 0.251 0.000 1.172 20 P CA 0.751 63.926 63.100 0.125 0.000 0.759 20 P CB 0.319 32.081 31.700 0.103 0.000 0.843 21 L N -1.329 119.980 121.223 0.142 0.000 2.558 21 L HA 0.071 4.443 4.340 0.052 0.000 0.225 21 L C 0.616 177.587 176.870 0.169 0.000 1.128 21 L CA 0.014 54.933 54.840 0.131 0.000 0.868 21 L CB -0.605 41.496 42.059 0.070 0.000 1.006 21 L HN -0.087 nan 8.230 nan 0.000 0.454 22 N N 1.304 120.151 118.700 0.246 0.000 2.447 22 N HA -0.024 4.748 4.740 0.052 0.000 0.263 22 N C 0.924 176.634 175.510 0.334 0.000 1.226 22 N CA 0.295 53.504 53.050 0.264 0.000 0.906 22 N CB 0.858 39.468 38.487 0.206 0.000 1.060 22 N HN 0.093 nan 8.380 nan 0.000 0.468 23 K N 1.250 121.744 120.400 0.157 0.000 2.296 23 K HA -0.036 4.315 4.320 0.052 0.000 0.200 23 K C 0.345 176.992 176.600 0.079 0.000 1.048 23 K CA 0.874 57.199 56.287 0.064 0.000 0.966 23 K CB 0.303 32.821 32.500 0.029 0.000 0.754 23 K HN 0.772 nan 8.250 nan 0.000 0.466 24 E N -0.119 120.180 120.200 0.165 0.000 2.454 24 E HA 0.326 4.708 4.350 0.052 0.000 0.279 24 E C -0.968 175.724 176.600 0.154 0.000 1.029 24 E CA -0.855 55.649 56.400 0.173 0.000 0.831 24 E CB 0.812 30.573 29.700 0.103 0.000 1.405 24 E HN -0.177 nan 8.360 nan 0.000 0.463 25 L N 1.159 122.416 121.223 0.057 0.000 2.453 25 L HA 0.175 4.546 4.340 0.052 0.000 0.272 25 L C -0.053 176.584 176.870 -0.388 0.000 1.182 25 L CA 0.035 54.715 54.840 -0.268 0.000 0.858 25 L CB 0.101 41.849 42.059 -0.518 0.000 1.120 25 L HN 0.608 nan 8.230 nan 0.000 0.474 26 D N 1.828 121.970 120.400 -0.431 0.000 2.493 26 D HA 0.128 4.799 4.640 0.052 0.000 0.235 26 D C 0.453 176.614 176.300 -0.233 0.000 1.117 26 D CA -0.371 53.487 54.000 -0.236 0.000 0.930 26 D CB 0.378 41.095 40.800 -0.138 0.000 1.010 26 D HN 0.334 nan 8.370 nan 0.000 0.514 27 W N 2.870 124.181 121.300 0.018 0.000 2.402 27 W HA -0.032 4.656 4.660 0.047 0.000 0.286 27 W C 2.407 178.934 176.519 0.014 0.000 1.221 27 W CA 0.672 58.026 57.345 0.015 0.000 1.257 27 W CB -0.147 29.325 29.460 0.021 0.000 1.120 27 W HN 0.503 nan 8.180 nan 0.000 0.551 28 A N 0.207 123.152 122.820 0.208 0.000 1.896 28 A HA -0.311 4.041 4.320 0.052 0.000 0.220 28 A C 2.036 179.672 177.584 0.088 0.000 1.206 28 A CA 2.777 54.888 52.037 0.122 0.000 0.647 28 A CB -1.247 17.802 19.000 0.083 0.000 0.828 28 A HN 0.222 nan 8.150 nan 0.000 0.455 29 S N -0.663 115.064 115.700 0.044 0.000 2.371 29 S HA -0.008 4.494 4.470 0.052 0.000 0.224 29 S C 1.838 176.458 174.600 0.034 0.000 1.029 29 S CA 1.211 59.424 58.200 0.022 0.000 0.978 29 S CB -0.449 62.733 63.200 -0.031 0.000 0.833 29 S HN 0.520 nan 8.310 nan 0.000 0.466 30 I N 2.127 122.690 120.570 -0.011 0.000 2.142 30 I HA -0.195 4.006 4.170 0.052 0.000 0.240 30 I C 2.128 178.332 176.117 0.145 0.000 1.078 30 I CA 1.020 62.317 61.300 -0.005 0.000 1.343 30 I CB -0.424 37.509 38.000 -0.112 0.000 1.046 30 I HN 0.230 nan 8.210 nan 0.000 0.405 31 N N 1.040 119.862 118.700 0.203 0.000 2.331 31 N HA -0.083 4.689 4.740 0.052 0.000 0.180 31 N C 1.861 177.436 175.510 0.109 0.000 1.019 31 N CA 1.370 54.525 53.050 0.175 0.000 0.881 31 N CB -0.422 38.178 38.487 0.188 0.000 0.972 31 N HN 0.426 nan 8.380 nan 0.000 0.435 32 G N 0.152 109.015 108.800 0.105 0.000 2.422 32 G HA2 -0.242 3.750 3.960 0.052 0.000 0.218 32 G HA3 -0.242 3.750 3.960 0.052 0.000 0.218 32 G C 1.409 176.353 174.900 0.074 0.000 1.146 32 G CA 0.174 45.316 45.100 0.069 0.000 0.769 32 G HN 0.297 nan 8.290 nan 0.000 0.547 33 F N 1.372 121.295 119.950 -0.046 0.000 2.065 33 F HA -0.221 4.364 4.527 0.096 0.000 0.298 33 F C 2.795 178.520 175.800 -0.126 0.000 1.112 33 F CA 1.907 59.862 58.000 -0.075 0.000 1.212 33 F CB -0.451 38.505 39.000 -0.072 0.000 0.975 33 F HN 0.217 nan 8.300 nan 0.000 0.476 34 c N 0.581 119.212 118.600 0.051 0.000 2.432 34 c HA -0.195 4.406 4.570 0.052 0.000 0.277 34 c C 2.754 176.717 174.090 -0.212 0.000 1.249 34 c CA 1.261 57.495 56.329 -0.158 0.000 1.725 34 c CB -1.292 41.182 42.510 -0.059 0.000 2.028 34 c HN 0.588 nan 8.230 nan 0.000 0.477 35 E N 0.689 120.821 120.200 -0.113 0.000 2.130 35 E HA -0.302 4.080 4.350 0.052 0.000 0.196 35 E C 2.113 178.623 176.600 -0.151 0.000 0.998 35 E CA 1.797 58.131 56.400 -0.109 0.000 0.806 35 E CB -0.229 29.438 29.700 -0.056 0.000 0.738 35 E HN 0.618 nan 8.360 nan 0.000 0.459 36 Q N 0.400 120.086 119.800 -0.188 0.000 2.212 36 Q HA -0.072 4.300 4.340 0.052 0.000 0.199 36 Q C 2.312 178.156 176.000 -0.261 0.000 0.950 36 Q CA 1.132 56.817 55.803 -0.197 0.000 0.863 36 Q CB -0.236 28.395 28.738 -0.179 0.000 0.944 36 Q HN 0.393 nan 8.270 nan 0.000 0.465 37 L N -0.776 120.210 121.223 -0.396 0.000 2.240 37 L HA 0.168 4.539 4.340 0.052 0.000 0.211 37 L C 1.753 178.470 176.870 -0.256 0.000 1.106 37 L CA 2.099 56.705 54.840 -0.389 0.000 0.793 37 L CB -1.144 40.552 42.059 -0.605 0.000 0.927 37 L HN 0.134 nan 8.230 nan 0.000 0.446 38 N N 0.263 118.813 118.700 -0.250 0.000 2.331 38 N HA -0.240 4.532 4.740 0.052 0.000 0.180 38 N C 1.931 177.354 175.510 -0.144 0.000 1.019 38 N CA 1.233 54.175 53.050 -0.181 0.000 0.881 38 N CB -0.098 38.284 38.487 -0.175 0.000 0.972 38 N HN 0.697 nan 8.380 nan 0.000 0.435 39 E N -0.507 119.606 120.200 -0.145 0.000 2.112 39 E HA -0.074 4.308 4.350 0.052 0.000 0.190 39 E C -0.486 176.036 176.600 -0.130 0.000 0.979 39 E CA 0.496 56.818 56.400 -0.130 0.000 0.814 39 E CB 0.046 29.678 29.700 -0.114 0.000 0.762 39 E HN 0.327 nan 8.360 nan 0.000 0.460 40 D N -0.044 120.291 120.400 -0.109 0.000 2.264 40 D HA 0.061 4.732 4.640 0.052 0.000 0.250 40 D C 0.417 176.727 176.300 0.017 0.000 1.113 40 D CA -0.191 53.774 54.000 -0.057 0.000 0.871 40 D CB 0.826 41.594 40.800 -0.052 0.000 1.167 40 D HN 0.093 nan 8.370 nan 0.000 0.447 41 F N 1.034 120.948 119.950 -0.060 0.000 2.045 41 F HA -0.290 4.245 4.527 0.013 0.000 0.297 41 F C 1.808 177.578 175.800 -0.049 0.000 1.114 41 F CA 1.201 59.171 58.000 -0.049 0.000 1.207 41 F CB 0.387 39.364 39.000 -0.039 0.000 0.964 41 F HN 0.355 nan 8.300 nan 0.000 0.486 42 E N -0.436 119.871 120.200 0.177 0.000 2.423 42 E HA 0.108 4.489 4.350 0.052 0.000 0.198 42 E C 1.578 178.190 176.600 0.020 0.000 1.038 42 E CA 0.147 56.580 56.400 0.055 0.000 1.011 42 E CB 0.147 29.853 29.700 0.011 0.000 1.118 42 E HN 0.443 nan 8.360 nan 0.000 0.451 43 G N 2.200 111.003 108.800 0.005 0.000 2.586 43 G HA2 -0.247 3.745 3.960 0.052 0.000 0.218 43 G HA3 -0.247 3.745 3.960 0.052 0.000 0.218 43 G C -0.855 174.007 174.900 -0.064 0.000 1.216 43 G CA 0.631 45.688 45.100 -0.072 0.000 0.786 43 G HN 0.284 nan 8.290 nan 0.000 0.583 44 P HA -0.005 nan 4.420 nan 0.000 0.216 44 P C -1.317 176.025 177.300 0.070 0.000 1.153 44 P CA 1.673 64.824 63.100 0.085 0.000 0.848 44 P CB -0.661 31.100 31.700 0.101 0.000 0.787 45 P HA -0.095 nan 4.420 nan 0.000 0.217 45 P C 1.629 178.955 177.300 0.043 0.000 1.151 45 P CA 0.726 63.837 63.100 0.020 0.000 0.828 45 P CB -0.396 31.307 31.700 0.006 0.000 0.788 46 L N 0.076 121.319 121.223 0.033 0.000 2.017 46 L HA -0.068 4.303 4.340 0.052 0.000 0.208 46 L C 2.237 179.165 176.870 0.097 0.000 1.073 46 L CA 2.055 56.923 54.840 0.048 0.000 0.745 46 L CB -1.608 40.460 42.059 0.016 0.000 0.894 46 L HN -0.116 nan 8.230 nan 0.000 0.432 47 A N -1.731 121.136 122.820 0.079 0.000 1.908 47 A HA -0.254 4.098 4.320 0.052 0.000 0.218 47 A C 2.406 180.188 177.584 0.330 0.000 1.181 47 A CA 2.435 54.596 52.037 0.207 0.000 0.627 47 A CB -1.337 17.667 19.000 0.008 0.000 0.818 47 A HN 0.499 nan 8.150 nan 0.000 0.445 48 T N -1.481 113.190 114.554 0.195 0.000 2.821 48 T HA -0.113 4.269 4.350 0.052 0.000 0.267 48 T C 2.125 176.990 174.700 0.275 0.000 1.046 48 T CA 1.610 63.755 62.100 0.076 0.000 1.139 48 T CB -0.197 68.580 68.868 -0.152 0.000 0.871 48 T HN 0.520 nan 8.240 nan 0.000 0.454 49 R N 0.041 120.668 120.500 0.212 0.000 2.073 49 R HA 0.051 4.423 4.340 0.052 0.000 0.234 49 R C 2.360 178.791 176.300 0.218 0.000 1.134 49 R CA 1.211 57.432 56.100 0.201 0.000 0.952 49 R CB -0.278 30.097 30.300 0.125 0.000 0.850 49 R HN 0.373 nan 8.270 nan 0.000 0.433 50 L N 0.124 121.479 121.223 0.221 0.000 2.093 50 L HA -0.159 4.212 4.340 0.052 0.000 0.208 50 L C 2.288 179.291 176.870 0.222 0.000 1.085 50 L CA 0.957 55.926 54.840 0.216 0.000 0.755 50 L CB -0.380 41.821 42.059 0.236 0.000 0.904 50 L HN 0.229 nan 8.230 nan 0.000 0.435 51 L N -0.208 121.173 121.223 0.264 0.000 2.017 51 L HA -0.199 4.172 4.340 0.052 0.000 0.208 51 L C 2.944 179.976 176.870 0.271 0.000 1.073 51 L CA 1.240 56.225 54.840 0.242 0.000 0.745 51 L CB -0.694 41.556 42.059 0.318 0.000 0.894 51 L HN 0.241 nan 8.230 nan 0.000 0.432 52 A N -0.921 122.121 122.820 0.370 0.000 1.892 52 A HA -0.326 4.025 4.320 0.052 0.000 0.218 52 A C 2.292 179.949 177.584 0.122 0.000 1.188 52 A CA 2.093 54.248 52.037 0.196 0.000 0.631 52 A CB -1.100 17.994 19.000 0.156 0.000 0.822 52 A HN 0.564 nan 8.150 nan 0.000 0.447 53 H N -0.275 118.841 119.070 0.077 0.000 2.321 53 H HA -0.109 4.477 4.556 0.049 0.000 0.300 53 H C 1.709 177.052 175.328 0.026 0.000 1.087 53 H CA 1.860 57.933 56.048 0.042 0.000 1.319 53 H CB 0.016 29.805 29.762 0.044 0.000 1.379 53 H HN 0.257 nan 8.280 nan 0.000 0.501 54 K N 0.829 121.204 120.400 -0.040 0.000 2.057 54 K HA -0.095 4.257 4.320 0.052 0.000 0.207 54 K C 2.432 178.963 176.600 -0.115 0.000 1.049 54 K CA 0.821 57.042 56.287 -0.111 0.000 0.931 54 K CB -0.474 31.992 32.500 -0.057 0.000 0.714 54 K HN 0.433 nan 8.250 nan 0.000 0.440 55 I N 1.148 121.690 120.570 -0.047 0.000 2.614 55 I HA -0.220 3.982 4.170 0.052 0.000 0.258 55 I C 1.692 177.776 176.117 -0.053 0.000 1.189 55 I CA 1.014 62.298 61.300 -0.027 0.000 1.462 55 I CB -0.086 37.934 38.000 0.033 0.000 1.092 55 I HN 0.182 nan 8.210 nan 0.000 0.442 56 Q N -0.172 119.573 119.800 -0.091 0.000 2.320 56 Q HA 0.104 4.476 4.340 0.052 0.000 0.201 56 Q C 0.765 176.692 176.000 -0.121 0.000 0.910 56 Q CA -0.181 55.568 55.803 -0.090 0.000 0.946 56 Q CB 0.401 29.094 28.738 -0.075 0.000 1.062 56 Q HN 0.228 nan 8.270 nan 0.000 0.503 57 S N 1.616 117.225 115.700 -0.152 0.000 2.549 57 S HA 0.053 4.555 4.470 0.052 0.000 0.286 57 S C -1.606 172.958 174.600 -0.060 0.000 1.314 57 S CA -1.288 56.832 58.200 -0.134 0.000 1.062 57 S CB 0.668 63.790 63.200 -0.130 0.000 0.865 57 S HN 0.068 nan 8.310 nan 0.000 0.498 58 P HA -0.021 nan 4.420 nan 0.000 0.226 58 P C -0.413 176.889 177.300 0.005 0.000 1.153 58 P CA 0.803 63.897 63.100 -0.010 0.000 0.777 58 P CB 0.039 31.737 31.700 -0.003 0.000 0.794 59 Q N 0.292 120.093 119.800 0.002 0.000 2.361 59 Q HA 0.088 4.460 4.340 0.052 0.000 0.250 59 Q C 1.062 177.092 176.000 0.050 0.000 1.023 59 Q CA -0.148 55.673 55.803 0.031 0.000 0.915 59 Q CB 0.981 29.738 28.738 0.032 0.000 1.238 59 Q HN 0.248 nan 8.270 nan 0.000 0.451 60 E N 3.700 123.948 120.200 0.081 0.000 2.118 60 E HA -0.214 4.167 4.350 0.052 0.000 0.195 60 E C 0.973 177.679 176.600 0.176 0.000 0.992 60 E CA 1.200 57.661 56.400 0.102 0.000 0.804 60 E CB 0.149 29.909 29.700 0.101 0.000 0.741 60 E HN 0.834 nan 8.360 nan 0.000 0.458 61 W N 1.317 122.601 121.300 -0.027 0.000 2.476 61 W HA -0.117 4.579 4.660 0.060 0.000 0.281 61 W C 1.852 178.346 176.519 -0.042 0.000 1.230 61 W CA 0.889 58.215 57.345 -0.032 0.000 1.287 61 W CB 0.144 29.585 29.460 -0.030 0.000 1.108 61 W HN 0.129 nan 8.180 nan 0.000 0.567 62 E N 0.809 120.945 120.200 -0.106 0.000 2.038 62 E HA -0.233 4.149 4.350 0.052 0.000 0.195 62 E C 2.337 178.816 176.600 -0.201 0.000 1.000 62 E CA 2.006 58.274 56.400 -0.219 0.000 0.803 62 E CB -0.390 29.241 29.700 -0.114 0.000 0.750 62 E HN 0.169 nan 8.360 nan 0.000 0.448 63 A N 0.964 123.724 122.820 -0.099 0.000 1.902 63 A HA -0.154 4.197 4.320 0.052 0.000 0.217 63 A C 2.147 179.688 177.584 -0.072 0.000 1.181 63 A CA 1.173 53.166 52.037 -0.072 0.000 0.623 63 A CB -0.456 18.527 19.000 -0.029 0.000 0.818 63 A HN 0.330 nan 8.150 nan 0.000 0.443 64 I N -0.042 120.497 120.570 -0.052 0.000 2.252 64 I HA -0.225 3.976 4.170 0.052 0.000 0.245 64 I C 2.577 178.591 176.117 -0.172 0.000 1.102 64 I CA 1.423 62.708 61.300 -0.024 0.000 1.385 64 I CB -1.494 36.602 38.000 0.160 0.000 1.064 64 I HN 0.483 nan 8.210 nan 0.000 0.414 65 Q N 0.320 119.858 119.800 -0.438 0.000 2.084 65 Q HA -0.163 4.208 4.340 0.052 0.000 0.202 65 Q C 2.394 178.197 176.000 -0.328 0.000 0.978 65 Q CA 1.853 57.329 55.803 -0.546 0.000 0.844 65 Q CB -0.169 28.063 28.738 -0.842 0.000 0.898 65 Q HN 0.532 nan 8.270 nan 0.000 0.426 66 A N 0.877 123.546 122.820 -0.252 0.000 1.902 66 A HA -0.167 4.185 4.320 0.052 0.000 0.217 66 A C 2.059 179.605 177.584 -0.064 0.000 1.181 66 A CA 1.109 53.044 52.037 -0.170 0.000 0.623 66 A CB -0.699 18.231 19.000 -0.116 0.000 0.818 66 A HN 0.296 nan 8.150 nan 0.000 0.443 67 L N -0.757 120.456 121.223 -0.017 0.000 2.127 67 L HA -0.171 4.200 4.340 0.052 0.000 0.211 67 L C 2.735 179.651 176.870 0.078 0.000 1.089 67 L CA 1.687 56.569 54.840 0.070 0.000 0.757 67 L CB -0.766 41.331 42.059 0.064 0.000 0.899 67 L HN 0.339 nan 8.230 nan 0.000 0.434 68 T N -0.747 113.805 114.554 -0.003 0.000 2.777 68 T HA -0.131 4.251 4.350 0.052 0.000 0.266 68 T C 2.008 176.724 174.700 0.028 0.000 1.040 68 T CA 1.205 63.311 62.100 0.010 0.000 1.141 68 T CB -0.083 68.722 68.868 -0.104 0.000 0.868 68 T HN 0.055 nan 8.240 nan 0.000 0.444 69 V N 1.730 121.607 119.914 -0.062 0.000 2.261 69 V HA -0.140 4.012 4.120 0.052 0.000 0.246 69 V C 2.406 178.557 176.094 0.094 0.000 1.047 69 V CA 1.478 63.741 62.300 -0.061 0.000 1.015 69 V CB -0.797 30.850 31.823 -0.292 0.000 0.642 69 V HN 0.330 nan 8.190 nan 0.000 0.446 70 L N 0.547 121.861 121.223 0.152 0.000 1.978 70 L HA -0.270 4.102 4.340 0.052 0.000 0.218 70 L C 2.497 179.607 176.870 0.400 0.000 1.075 70 L CA 2.727 57.762 54.840 0.326 0.000 0.767 70 L CB -0.954 41.335 42.059 0.383 0.000 0.890 70 L HN 0.525 nan 8.230 nan 0.000 0.434 71 E N -1.420 119.003 120.200 0.372 0.000 2.065 71 E HA -0.283 4.098 4.350 0.052 0.000 0.201 71 E C 1.917 178.711 176.600 0.324 0.000 1.016 71 E CA 2.340 58.969 56.400 0.382 0.000 0.818 71 E CB -0.237 29.623 29.700 0.267 0.000 0.749 71 E HN 0.654 nan 8.360 nan 0.000 0.453 72 T N 0.010 114.725 114.554 0.268 0.000 2.652 72 T HA -0.208 4.174 4.350 0.052 0.000 0.267 72 T C 2.013 176.834 174.700 0.202 0.000 1.039 72 T CA 1.506 63.754 62.100 0.247 0.000 1.153 72 T CB -0.490 68.548 68.868 0.284 0.000 0.863 72 T HN 0.367 nan 8.240 nan 0.000 0.428 73 c N 1.052 119.761 118.600 0.182 0.000 2.446 73 c HA 0.164 4.766 4.570 0.052 0.000 0.279 73 c C 2.774 176.999 174.090 0.225 0.000 1.366 73 c CA 0.049 56.408 56.329 0.050 0.000 1.763 73 c CB -1.039 41.313 42.510 -0.263 0.000 1.929 73 c HN 0.472 nan 8.230 nan 0.000 0.509 74 M N 1.160 121.003 119.600 0.405 0.000 2.175 74 M HA -0.084 4.427 4.480 0.052 0.000 0.264 74 M C 2.115 178.648 176.300 0.388 0.000 1.063 74 M CA 1.562 57.107 55.300 0.408 0.000 1.119 74 M CB -0.990 31.735 32.600 0.210 0.000 1.377 74 M HN 0.428 nan 8.290 nan 0.000 0.415 75 K N -0.101 120.471 120.400 0.288 0.000 2.097 75 K HA -0.089 4.263 4.320 0.052 0.000 0.205 75 K C 2.082 178.786 176.600 0.173 0.000 1.050 75 K CA 1.828 58.243 56.287 0.213 0.000 0.938 75 K CB -0.082 32.521 32.500 0.173 0.000 0.718 75 K HN 0.388 nan 8.250 nan 0.000 0.442 76 S N -0.505 115.276 115.700 0.135 0.000 2.456 76 S HA 0.061 4.563 4.470 0.052 0.000 0.224 76 S C 1.401 176.011 174.600 0.017 0.000 1.035 76 S CA -0.318 57.919 58.200 0.063 0.000 0.940 76 S CB -0.110 63.110 63.200 0.034 0.000 0.799 76 S HN 0.135 nan 8.310 nan 0.000 0.508 77 C N 1.213 120.501 119.300 -0.020 0.000 2.590 77 C HA 0.836 5.327 4.460 0.052 0.000 0.354 77 C C 1.123 175.950 174.990 -0.272 0.000 1.622 77 C CA 0.494 59.425 59.018 -0.146 0.000 2.050 77 C CB 0.133 27.731 27.740 -0.238 0.000 1.960 77 C HN 0.997 nan 8.230 nan 0.000 0.550 78 G N 0.709 109.306 108.800 -0.338 0.000 3.055 78 G HA2 0.005 3.997 3.960 0.052 0.000 0.685 78 G HA3 0.005 3.997 3.960 0.052 0.000 0.685 78 G C -0.460 174.233 174.900 -0.345 0.000 1.212 78 G CA 0.121 44.858 45.100 -0.605 0.000 0.822 78 G HN 0.882 nan 8.290 nan 0.000 0.610 79 K N 0.935 121.243 120.400 -0.153 0.000 2.424 79 K HA 0.201 4.553 4.320 0.052 0.000 0.198 79 K C 2.409 178.968 176.600 -0.068 0.000 1.190 79 K CA 0.174 56.428 56.287 -0.056 0.000 0.935 79 K CB 0.159 32.659 32.500 -0.000 0.000 1.087 79 K HN 0.451 nan 8.250 nan 0.000 0.524 80 R N -0.021 120.442 120.500 -0.062 0.000 2.091 80 R HA -0.141 4.230 4.340 0.052 0.000 0.238 80 R C 2.144 178.423 176.300 -0.036 0.000 1.136 80 R CA 1.897 57.976 56.100 -0.035 0.000 0.959 80 R CB -0.366 29.929 30.300 -0.008 0.000 0.856 80 R HN 0.150 nan 8.270 nan 0.000 0.437 81 F N 0.829 120.637 119.950 -0.237 0.000 2.128 81 F HA -0.129 4.333 4.527 -0.107 0.000 0.295 81 F C 1.985 177.644 175.800 -0.235 0.000 1.100 81 F CA 1.578 59.422 58.000 -0.260 0.000 1.260 81 F CB -0.524 38.295 39.000 -0.301 0.000 1.009 81 F HN 0.074 nan 8.300 nan 0.000 0.476 82 H N -0.728 118.198 119.070 -0.241 0.000 2.394 82 H HA -0.211 4.388 4.556 0.071 0.000 0.297 82 H C 1.662 176.776 175.328 -0.357 0.000 1.113 82 H CA 1.287 57.121 56.048 -0.357 0.000 1.277 82 H CB -0.118 29.525 29.762 -0.200 0.000 1.370 82 H HN 0.252 nan 8.280 nan 0.000 0.506 83 D N 0.151 120.465 120.400 -0.142 0.000 2.149 83 D HA -0.100 4.572 4.640 0.052 0.000 0.201 83 D C 2.133 178.310 176.300 -0.205 0.000 0.972 83 D CA 0.636 54.547 54.000 -0.147 0.000 0.835 83 D CB -0.083 40.661 40.800 -0.094 0.000 0.966 83 D HN 0.322 nan 8.370 nan 0.000 0.476 84 E N 0.437 120.481 120.200 -0.259 0.000 2.110 84 E HA -0.078 4.304 4.350 0.052 0.000 0.193 84 E C 2.279 178.659 176.600 -0.367 0.000 0.988 84 E CA 0.303 56.541 56.400 -0.270 0.000 0.804 84 E CB -0.161 29.385 29.700 -0.256 0.000 0.745 84 E HN 0.134 nan 8.360 nan 0.000 0.458 85 V N 0.062 119.612 119.914 -0.606 0.000 2.719 85 V HA -0.067 4.084 4.120 0.052 0.000 0.252 85 V C 1.896 177.848 176.094 -0.236 0.000 1.065 85 V CA 1.547 63.459 62.300 -0.646 0.000 1.086 85 V CB -0.347 30.867 31.823 -1.015 0.000 0.700 85 V HN 0.240 nan 8.190 nan 0.000 0.467 86 G N 0.291 108.938 108.800 -0.255 0.000 3.379 86 G HA2 0.119 4.111 3.960 0.052 0.000 0.253 86 G HA3 0.119 4.111 3.960 0.052 0.000 0.253 86 G C 0.352 175.120 174.900 -0.219 0.000 1.262 86 G CA -0.233 44.758 45.100 -0.183 0.000 0.959 86 G HN 0.395 nan 8.290 nan 0.000 0.524 87 K N -0.367 119.935 120.400 -0.163 0.000 2.203 87 K HA 0.413 4.765 4.320 0.052 0.000 0.251 87 K C 0.123 176.666 176.600 -0.096 0.000 0.944 87 K CA -1.010 55.151 56.287 -0.210 0.000 0.829 87 K CB 1.453 33.895 32.500 -0.096 0.000 1.125 87 K HN -0.066 nan 8.250 nan 0.000 0.430 88 F N 1.213 121.194 119.950 0.052 0.000 2.202 88 F HA -0.113 4.449 4.527 0.060 0.000 0.301 88 F C 2.361 178.178 175.800 0.030 0.000 1.082 88 F CA 1.042 59.065 58.000 0.037 0.000 1.313 88 F CB -0.477 38.535 39.000 0.019 0.000 1.024 88 F HN 0.612 nan 8.300 nan 0.000 0.495 89 R N -0.629 119.986 120.500 0.191 0.000 2.133 89 R HA -0.256 4.115 4.340 0.052 0.000 0.247 89 R C 2.202 178.591 176.300 0.149 0.000 1.151 89 R CA 1.936 58.117 56.100 0.136 0.000 0.971 89 R CB -0.561 29.803 30.300 0.106 0.000 0.866 89 R HN 0.315 nan 8.270 nan 0.000 0.447 90 F N -0.171 119.797 119.950 0.031 0.000 2.188 90 F HA -0.007 4.579 4.527 0.098 0.000 0.289 90 F C 1.710 177.551 175.800 0.068 0.000 1.082 90 F CA 0.503 58.520 58.000 0.029 0.000 1.282 90 F CB -0.253 38.732 39.000 -0.025 0.000 1.060 90 F HN -0.078 nan 8.300 nan 0.000 0.493 91 L N 1.097 122.364 121.223 0.074 0.000 2.079 91 L HA -0.247 4.125 4.340 0.052 0.000 0.210 91 L C 2.038 178.897 176.870 -0.019 0.000 1.081 91 L CA 1.413 56.291 54.840 0.063 0.000 0.752 91 L CB -1.875 40.338 42.059 0.257 0.000 0.896 91 L HN 0.200 nan 8.230 nan 0.000 0.433 92 N N -0.105 118.601 118.700 0.010 0.000 2.137 92 N HA -0.190 4.581 4.740 0.052 0.000 0.190 92 N C 1.658 177.075 175.510 -0.156 0.000 1.017 92 N CA 1.041 54.049 53.050 -0.070 0.000 0.859 92 N CB -0.109 38.344 38.487 -0.057 0.000 1.002 92 N HN 0.380 nan 8.380 nan 0.000 0.428 93 E N 0.592 120.668 120.200 -0.208 0.000 2.150 93 E HA -0.052 4.329 4.350 0.052 0.000 0.193 93 E C 2.203 178.675 176.600 -0.215 0.000 0.985 93 E CA 0.350 56.615 56.400 -0.225 0.000 0.814 93 E CB -0.244 29.292 29.700 -0.274 0.000 0.752 93 E HN 0.437 nan 8.360 nan 0.000 0.466 94 L N 0.274 121.347 121.223 -0.250 0.000 2.044 94 L HA -0.085 4.286 4.340 0.052 0.000 0.205 94 L C 2.580 179.420 176.870 -0.050 0.000 1.075 94 L CA 0.796 55.561 54.840 -0.126 0.000 0.747 94 L CB -0.434 41.583 42.059 -0.070 0.000 0.903 94 L HN 0.051 nan 8.230 nan 0.000 0.435 95 I N 0.070 120.611 120.570 -0.048 0.000 2.208 95 I HA -0.319 3.883 4.170 0.052 0.000 0.245 95 I C 2.571 178.679 176.117 -0.016 0.000 1.097 95 I CA 1.438 62.727 61.300 -0.017 0.000 1.363 95 I CB -0.254 37.724 38.000 -0.036 0.000 1.051 95 I HN 0.224 nan 8.210 nan 0.000 0.413 96 K N 0.209 120.542 120.400 -0.112 0.000 2.063 96 K HA -0.172 4.180 4.320 0.052 0.000 0.208 96 K C 2.003 178.636 176.600 0.054 0.000 1.048 96 K CA 1.434 57.675 56.287 -0.076 0.000 0.928 96 K CB -0.212 32.199 32.500 -0.148 0.000 0.713 96 K HN 0.178 nan 8.250 nan 0.000 0.442 97 V N 0.951 120.870 119.914 0.009 0.000 2.427 97 V HA -0.174 3.978 4.120 0.052 0.000 0.248 97 V C 2.120 178.237 176.094 0.038 0.000 1.051 97 V CA 1.787 64.099 62.300 0.020 0.000 1.048 97 V CB -0.226 31.594 31.823 -0.004 0.000 0.666 97 V HN 0.275 nan 8.190 nan 0.000 0.456 98 V N -3.123 116.817 119.914 0.043 0.000 3.650 98 V HA 0.269 4.420 4.120 0.052 0.000 0.271 98 V C 0.915 177.038 176.094 0.049 0.000 1.281 98 V CA 0.591 62.915 62.300 0.039 0.000 1.120 98 V CB 0.381 32.223 31.823 0.031 0.000 0.856 98 V HN 0.333 nan 8.190 nan 0.000 0.443 99 S N 0.901 116.657 115.700 0.094 0.000 2.437 99 S HA 0.560 5.061 4.470 0.052 0.000 0.305 99 S C -1.456 173.171 174.600 0.044 0.000 1.109 99 S CA -1.215 57.043 58.200 0.097 0.000 1.099 99 S CB 1.669 64.999 63.200 0.217 0.000 1.004 99 S HN 0.161 nan 8.310 nan 0.000 0.475 100 P HA -0.135 nan 4.420 nan 0.000 0.216 100 P C 1.158 178.370 177.300 -0.146 0.000 1.154 100 P CA 1.256 64.319 63.100 -0.062 0.000 0.865 100 P CB 0.111 31.773 31.700 -0.062 0.000 0.789 101 K N -2.151 118.089 120.400 -0.266 0.000 2.144 101 K HA -0.215 4.137 4.320 0.052 0.000 0.209 101 K C 1.373 177.522 176.600 -0.753 0.000 1.047 101 K CA 1.736 57.680 56.287 -0.571 0.000 0.927 101 K CB -0.278 31.715 32.500 -0.845 0.000 0.716 101 K HN 0.256 nan 8.250 nan 0.000 0.454 102 Y N -1.728 118.563 120.300 -0.014 0.000 2.845 102 Y HA 0.184 4.768 4.550 0.056 0.000 0.144 102 Y C 1.553 177.446 175.900 -0.011 0.000 0.890 102 Y CA -0.528 57.565 58.100 -0.012 0.000 1.725 102 Y CB 0.000 38.452 38.460 -0.014 0.000 1.172 102 Y HN -0.269 nan 8.280 nan 0.000 0.385 103 L N 0.320 121.650 121.223 0.179 0.000 2.585 103 L HA 0.212 4.583 4.340 0.052 0.000 0.226 103 L C 2.196 179.096 176.870 0.050 0.000 1.113 103 L CA 0.596 55.487 54.840 0.085 0.000 0.876 103 L CB -0.604 41.495 42.059 0.066 0.000 1.072 103 L HN 0.619 nan 8.230 nan 0.000 0.468 104 G N 0.001 108.832 108.800 0.052 0.000 2.469 104 G HA2 -0.273 3.718 3.960 0.052 0.000 0.220 104 G HA3 -0.273 3.718 3.960 0.052 0.000 0.220 104 G C 1.710 176.617 174.900 0.012 0.000 1.136 104 G CA 1.103 46.221 45.100 0.029 0.000 0.759 104 G HN 0.316 nan 8.290 nan 0.000 0.562 105 S N 0.219 115.921 115.700 0.003 0.000 2.423 105 S HA -0.065 4.437 4.470 0.052 0.000 0.231 105 S C 2.128 176.729 174.600 0.002 0.000 1.014 105 S CA 1.280 59.478 58.200 -0.004 0.000 0.965 105 S CB -0.097 63.096 63.200 -0.012 0.000 0.785 105 S HN 0.747 nan 8.310 nan 0.000 0.495 106 R N 0.589 121.093 120.500 0.008 0.000 2.468 106 R HA 0.238 4.609 4.340 0.052 0.000 0.280 106 R C -0.459 175.848 176.300 0.011 0.000 0.963 106 R CA -0.078 56.027 56.100 0.008 0.000 1.083 106 R CB -0.055 30.250 30.300 0.009 0.000 1.200 106 R HN 0.020 nan 8.270 nan 0.000 0.541 107 T N 1.544 116.106 114.554 0.012 0.000 2.867 107 T HA 0.231 4.613 4.350 0.052 0.000 0.282 107 T C 0.123 174.831 174.700 0.014 0.000 1.000 107 T CA -0.571 61.537 62.100 0.014 0.000 1.042 107 T CB 1.752 70.630 68.868 0.016 0.000 0.973 107 T HN 0.348 nan 8.240 nan 0.000 0.465 108 S N 1.832 117.542 115.700 0.017 0.000 2.573 108 S HA 0.063 4.564 4.470 0.052 0.000 0.277 108 S C 1.169 175.779 174.600 0.016 0.000 1.346 108 S CA -0.428 57.783 58.200 0.017 0.000 1.034 108 S CB 0.591 63.805 63.200 0.024 0.000 0.879 108 S HN 0.653 nan 8.310 nan 0.000 0.528 109 E N 1.400 121.608 120.200 0.013 0.000 2.097 109 E HA -0.171 4.210 4.350 0.052 0.000 0.196 109 E C 1.900 178.510 176.600 0.017 0.000 1.000 109 E CA 1.699 58.106 56.400 0.011 0.000 0.804 109 E CB -0.261 29.443 29.700 0.007 0.000 0.740 109 E HN 0.824 nan 8.360 nan 0.000 0.454 110 K N 0.036 120.449 120.400 0.022 0.000 2.032 110 K HA -0.149 4.202 4.320 0.052 0.000 0.209 110 K C 1.971 178.591 176.600 0.035 0.000 1.048 110 K CA 1.594 57.900 56.287 0.031 0.000 0.927 110 K CB -0.159 32.365 32.500 0.040 0.000 0.712 110 K HN 0.034 nan 8.250 nan 0.000 0.441 111 V N 1.687 121.622 119.914 0.035 0.000 2.358 111 V HA -0.219 3.932 4.120 0.052 0.000 0.246 111 V C 2.178 178.287 176.094 0.026 0.000 1.047 111 V CA 1.879 64.199 62.300 0.033 0.000 1.035 111 V CB -0.341 31.500 31.823 0.030 0.000 0.658 111 V HN 0.368 nan 8.190 nan 0.000 0.452 112 K N 0.092 120.505 120.400 0.022 0.000 2.057 112 K HA -0.116 4.235 4.320 0.052 0.000 0.206 112 K C 1.915 178.525 176.600 0.018 0.000 1.050 112 K CA 1.661 57.959 56.287 0.019 0.000 0.935 112 K CB -0.319 32.191 32.500 0.016 0.000 0.715 112 K HN 0.557 nan 8.250 nan 0.000 0.439 113 N N 0.801 119.511 118.700 0.016 0.000 2.244 113 N HA -0.164 4.608 4.740 0.052 0.000 0.183 113 N C 1.769 177.286 175.510 0.013 0.000 1.016 113 N CA 0.670 53.729 53.050 0.014 0.000 0.866 113 N CB 0.035 38.529 38.487 0.012 0.000 0.980 113 N HN -0.005 nan 8.380 nan 0.000 0.430 114 K N 1.884 122.293 120.400 0.016 0.000 2.026 114 K HA -0.016 4.336 4.320 0.052 0.000 0.208 114 K C 1.664 178.254 176.600 -0.017 0.000 1.048 114 K CA 1.077 57.370 56.287 0.010 0.000 0.929 114 K CB -0.381 32.137 32.500 0.029 0.000 0.713 114 K HN 0.135 nan 8.250 nan 0.000 0.439 115 I N 0.395 120.963 120.570 -0.003 0.000 2.179 115 I HA -0.297 3.905 4.170 0.052 0.000 0.242 115 I C 2.132 178.227 176.117 -0.036 0.000 1.088 115 I CA 1.179 62.468 61.300 -0.017 0.000 1.357 115 I CB -0.255 37.758 38.000 0.021 0.000 1.051 115 I HN 0.104 nan 8.210 nan 0.000 0.409 116 L N 0.076 121.310 121.223 0.018 0.000 2.079 116 L HA -0.234 4.137 4.340 0.052 0.000 0.210 116 L C 2.680 179.600 176.870 0.083 0.000 1.081 116 L CA 1.288 56.180 54.840 0.087 0.000 0.752 116 L CB -0.641 41.465 42.059 0.078 0.000 0.896 116 L HN 0.297 nan 8.230 nan 0.000 0.433 117 E N 0.443 120.646 120.200 0.006 0.000 2.031 117 E HA -0.210 4.171 4.350 0.052 0.000 0.193 117 E C 2.354 178.856 176.600 -0.163 0.000 0.994 117 E CA 1.337 57.727 56.400 -0.017 0.000 0.800 117 E CB -0.131 29.556 29.700 -0.021 0.000 0.752 117 E HN 0.459 nan 8.360 nan 0.000 0.447 118 L N 0.554 121.581 121.223 -0.326 0.000 1.989 118 L HA -0.249 4.123 4.340 0.052 0.000 0.211 118 L C 2.754 178.852 176.870 -1.286 0.000 1.071 118 L CA 1.033 55.390 54.840 -0.806 0.000 0.749 118 L CB -0.570 41.002 42.059 -0.811 0.000 0.890 118 L HN 0.175 nan 8.230 nan 0.000 0.431 119 L N -1.633 119.136 121.223 -0.758 0.000 1.990 119 L HA -0.308 4.064 4.340 0.052 0.000 0.213 119 L C 2.638 179.281 176.870 -0.379 0.000 1.072 119 L CA 1.533 56.162 54.840 -0.352 0.000 0.755 119 L CB -0.874 41.252 42.059 0.112 0.000 0.889 119 L HN 0.180 nan 8.230 nan 0.000 0.432 120 Y N 1.338 121.314 120.300 -0.539 0.000 2.040 120 Y HA -0.406 4.177 4.550 0.054 0.000 0.275 120 Y C 3.068 178.737 175.900 -0.386 0.000 1.171 120 Y CA 1.811 59.509 58.100 -0.670 0.000 1.123 120 Y CB -0.732 37.479 38.460 -0.415 0.000 0.963 120 Y HN 0.339 nan 8.280 nan 0.000 0.493 121 S N -0.472 114.930 115.700 -0.497 0.000 2.387 121 S HA -0.248 4.254 4.470 0.052 0.000 0.230 121 S C 1.901 176.354 174.600 -0.245 0.000 1.035 121 S CA 1.513 59.477 58.200 -0.393 0.000 1.014 121 S CB -1.160 61.886 63.200 -0.256 0.000 0.836 121 S HN 0.621 nan 8.310 nan 0.000 0.466 122 W N 2.613 123.778 121.300 -0.226 0.000 2.409 122 W HA 0.065 4.773 4.660 0.081 0.000 0.299 122 W C 3.050 179.426 176.519 -0.239 0.000 1.203 122 W CA 1.370 58.597 57.345 -0.197 0.000 1.298 122 W CB -1.899 27.489 29.460 -0.120 0.000 1.127 122 W HN 0.610 nan 8.180 nan 0.000 0.528 123 T N -1.799 112.688 114.554 -0.112 0.000 2.946 123 T HA -0.106 4.275 4.350 0.052 0.000 0.271 123 T C 1.622 176.205 174.700 -0.195 0.000 1.104 123 T CA 1.607 63.611 62.100 -0.160 0.000 1.114 123 T CB -0.626 68.090 68.868 -0.253 0.000 0.867 123 T HN -0.059 nan 8.240 nan 0.000 0.513 124 V N 0.563 120.316 119.914 -0.269 0.000 2.690 124 V HA 0.349 4.500 4.120 0.052 0.000 0.240 124 V C 2.930 178.949 176.094 -0.124 0.000 1.078 124 V CA 1.013 63.175 62.300 -0.229 0.000 1.102 124 V CB -0.682 30.933 31.823 -0.345 0.000 0.800 124 V HN 0.568 nan 8.190 nan 0.000 0.479 125 G N -0.162 108.582 108.800 -0.093 0.000 2.551 125 G HA2 0.087 4.078 3.960 0.052 0.000 0.216 125 G HA3 0.087 4.078 3.960 0.052 0.000 0.216 125 G C 0.723 175.574 174.900 -0.080 0.000 1.137 125 G CA 0.251 45.317 45.100 -0.056 0.000 0.798 125 G HN 0.446 nan 8.290 nan 0.000 0.536 126 L N 1.356 122.527 121.223 -0.087 0.000 2.594 126 L HA 0.285 4.657 4.340 0.052 0.000 0.245 126 L C -1.704 175.117 176.870 -0.082 0.000 1.460 126 L CA -1.415 53.348 54.840 -0.128 0.000 0.865 126 L CB 2.150 44.064 42.059 -0.241 0.000 1.131 126 L HN -0.075 nan 8.230 nan 0.000 0.506 127 P HA -0.128 nan 4.420 nan 0.000 0.223 127 P C 0.746 178.027 177.300 -0.032 0.000 1.151 127 P CA 1.083 64.159 63.100 -0.041 0.000 0.787 127 P CB 0.388 32.067 31.700 -0.034 0.000 0.788 128 E N 0.241 120.417 120.200 -0.040 0.000 2.268 128 E HA -0.101 4.280 4.350 0.052 0.000 0.195 128 E C 0.748 177.323 176.600 -0.043 0.000 0.995 128 E CA 0.695 57.075 56.400 -0.034 0.000 0.836 128 E CB -0.910 28.771 29.700 -0.032 0.000 0.763 128 E HN 0.296 nan 8.360 nan 0.000 0.491 129 E N 1.684 121.848 120.200 -0.059 0.000 1.972 129 E HA 0.008 4.389 4.350 0.052 0.000 0.292 129 E C 1.035 177.608 176.600 -0.044 0.000 1.193 129 E CA 0.047 56.404 56.400 -0.072 0.000 1.228 129 E CB 0.634 30.270 29.700 -0.107 0.000 1.167 129 E HN 0.277 nan 8.360 nan 0.000 0.479 130 V N -0.432 119.463 119.914 -0.033 0.000 2.913 130 V HA -0.210 3.941 4.120 0.052 0.000 0.260 130 V C 1.710 177.823 176.094 0.031 0.000 1.098 130 V CA 1.103 63.407 62.300 0.006 0.000 1.121 130 V CB -0.414 31.417 31.823 0.014 0.000 0.714 130 V HN 0.222 nan 8.190 nan 0.000 0.487 131 K N 0.550 120.923 120.400 -0.046 0.000 2.116 131 K HA 0.160 4.512 4.320 0.052 0.000 0.203 131 K C 2.089 178.741 176.600 0.087 0.000 1.052 131 K CA 1.612 57.849 56.287 -0.083 0.000 0.952 131 K CB -0.290 31.841 32.500 -0.615 0.000 0.729 131 K HN 0.491 nan 8.250 nan 0.000 0.446 132 I N 1.376 121.985 120.570 0.064 0.000 2.163 132 I HA -0.292 3.909 4.170 0.052 0.000 0.243 132 I C 2.556 178.805 176.117 0.219 0.000 1.085 132 I CA 1.311 62.717 61.300 0.177 0.000 1.347 132 I CB -0.560 37.547 38.000 0.179 0.000 1.044 132 I HN 0.115 nan 8.210 nan 0.000 0.408 133 A N 0.149 123.066 122.820 0.161 0.000 1.972 133 A HA -0.223 4.128 4.320 0.052 0.000 0.219 133 A C 2.310 180.029 177.584 0.226 0.000 1.169 133 A CA 1.609 53.754 52.037 0.180 0.000 0.635 133 A CB -0.556 18.510 19.000 0.111 0.000 0.810 133 A HN 0.458 nan 8.150 nan 0.000 0.446 134 E N -0.344 119.989 120.200 0.222 0.000 2.051 134 E HA -0.127 4.254 4.350 0.052 0.000 0.192 134 E C 2.285 179.023 176.600 0.230 0.000 0.991 134 E CA 0.937 57.476 56.400 0.232 0.000 0.799 134 E CB -0.208 29.686 29.700 0.323 0.000 0.748 134 E HN 0.582 nan 8.360 nan 0.000 0.449 135 A N 0.221 123.223 122.820 0.303 0.000 1.902 135 A HA -0.212 4.140 4.320 0.052 0.000 0.217 135 A C 1.991 179.701 177.584 0.209 0.000 1.181 135 A CA 1.389 53.575 52.037 0.250 0.000 0.623 135 A CB -0.784 18.402 19.000 0.310 0.000 0.818 135 A HN 0.467 nan 8.150 nan 0.000 0.443 136 Y N 0.620 121.000 120.300 0.133 0.000 2.133 136 Y HA -0.258 4.323 4.550 0.052 0.000 0.287 136 Y C 2.688 178.642 175.900 0.089 0.000 1.134 136 Y CA 2.495 60.661 58.100 0.110 0.000 1.133 136 Y CB -0.491 38.044 38.460 0.126 0.000 0.987 136 Y HN 0.478 nan 8.280 nan 0.000 0.502 137 Q N 0.253 120.150 119.800 0.162 0.000 2.181 137 Q HA -0.250 4.121 4.340 0.052 0.000 0.205 137 Q C 2.291 178.283 176.000 -0.013 0.000 0.980 137 Q CA 2.320 58.155 55.803 0.053 0.000 0.862 137 Q CB -0.593 28.215 28.738 0.116 0.000 0.905 137 Q HN 0.648 nan 8.270 nan 0.000 0.429 138 M N -0.565 119.041 119.600 0.011 0.000 2.132 138 M HA -0.106 4.405 4.480 0.052 0.000 0.263 138 M C 1.675 177.947 176.300 -0.047 0.000 1.065 138 M CA 1.449 56.743 55.300 -0.011 0.000 1.122 138 M CB -0.027 32.573 32.600 -0.000 0.000 1.365 138 M HN 0.434 nan 8.290 nan 0.000 0.411 139 L N 0.070 121.247 121.223 -0.077 0.000 2.093 139 L HA -0.226 4.145 4.340 0.052 0.000 0.208 139 L C 2.653 179.424 176.870 -0.164 0.000 1.085 139 L CA 1.248 56.023 54.840 -0.108 0.000 0.755 139 L CB -0.779 41.207 42.059 -0.121 0.000 0.904 139 L HN 0.346 nan 8.230 nan 0.000 0.435 140 K N 0.804 121.050 120.400 -0.257 0.000 2.002 140 K HA -0.254 4.098 4.320 0.052 0.000 0.209 140 K C 2.228 178.763 176.600 -0.108 0.000 1.048 140 K CA 1.649 57.804 56.287 -0.220 0.000 0.930 140 K CB -0.029 32.316 32.500 -0.258 0.000 0.714 140 K HN 0.091 nan 8.250 nan 0.000 0.438 141 K N 0.607 120.961 120.400 -0.075 0.000 2.152 141 K HA -0.182 4.170 4.320 0.052 0.000 0.206 141 K C 1.915 178.490 176.600 -0.040 0.000 1.048 141 K CA 1.603 57.864 56.287 -0.043 0.000 0.933 141 K CB 0.103 32.588 32.500 -0.025 0.000 0.721 141 K HN 0.276 nan 8.250 nan 0.000 0.447 142 Q N -1.326 118.446 119.800 -0.047 0.000 2.451 142 Q HA 0.060 4.432 4.340 0.052 0.000 0.206 142 Q C 0.801 176.775 176.000 -0.044 0.000 0.947 142 Q CA 0.545 56.325 55.803 -0.039 0.000 0.937 142 Q CB 0.667 29.386 28.738 -0.031 0.000 1.025 142 Q HN 0.534 nan 8.270 nan 0.000 0.511 143 G N 0.757 109.523 108.800 -0.056 0.000 2.143 143 G HA2 -0.285 3.707 3.960 0.052 0.000 0.248 143 G HA3 -0.285 3.707 3.960 0.052 0.000 0.248 143 G C 0.626 175.492 174.900 -0.056 0.000 0.991 143 G CA 0.418 45.485 45.100 -0.054 0.000 0.689 143 G HN 0.374 nan 8.290 nan 0.000 0.522 144 I N -0.110 120.421 120.570 -0.064 0.000 2.162 144 I HA -0.033 4.169 4.170 0.052 0.000 0.238 144 I C 1.701 177.772 176.117 -0.077 0.000 1.076 144 I CA 0.678 61.944 61.300 -0.058 0.000 1.353 144 I CB -0.358 37.615 38.000 -0.045 0.000 1.063 144 I HN 0.040 nan 8.210 nan 0.000 0.408 145 V N 4.798 124.632 119.914 -0.135 0.000 2.416 145 V HA -0.045 4.106 4.120 0.052 0.000 0.267 145 V C 0.451 176.476 176.094 -0.115 0.000 1.007 145 V CA 0.612 62.810 62.300 -0.170 0.000 1.102 145 V CB -0.906 30.667 31.823 -0.417 0.000 1.035 145 V HN 0.241 nan 8.190 nan 0.000 0.473 146 K N 0.000 120.357 120.400 -0.072 0.000 2.780 146 K HA 0.000 4.351 4.320 0.052 0.000 0.191 146 K CA 0.000 56.256 56.287 -0.052 0.000 0.838 146 K CB 0.000 32.479 32.500 -0.035 0.000 1.064 146 K HN 0.000 nan 8.250 nan 0.000 0.543