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 1gqo_1_I DATA FIRST_RESID 1 DATA SEQUENCE PHFLILNGPN VNRLGSREPE VFGRQTLTDI ETDLFQFAEA LHIQLTFFQS DATA SEQUENCE NHEGDLIDAI HEAEEQYSGI VLNPGALSHY SYAIRDAVSS ISLPVVEVHL DATA SEQUENCE SNLYAREEFR HQSVIAPVAK GQIVGLGAEG YKLAVRYLLS Q 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 P HA 0.000 nan 4.420 nan 0.000 0.216 1 P C 0.000 177.089 177.300 -0.351 0.000 1.155 1 P CA 0.000 62.951 63.100 -0.248 0.000 0.800 1 P CB 0.000 31.509 31.700 -0.319 0.000 0.726 2 H N 0.982 119.784 119.070 -0.446 0.000 2.609 2 H HA 0.661 5.217 4.556 -0.000 0.000 0.344 2 H C -1.196 173.996 175.328 -0.226 0.000 1.040 2 H CA -0.675 55.196 56.048 -0.296 0.000 1.216 2 H CB 1.072 30.810 29.762 -0.040 0.000 1.529 2 H HN 0.213 nan 8.280 nan 0.000 0.519 3 F N 4.300 124.416 119.950 0.276 0.000 2.522 3 F HA 0.314 4.841 4.527 -0.000 0.000 0.324 3 F C -0.519 175.092 175.800 -0.315 0.000 1.077 3 F CA -1.127 56.865 58.000 -0.012 0.000 0.944 3 F CB 2.047 41.028 39.000 -0.032 0.000 1.175 3 F HN 0.239 nan 8.300 nan 0.000 0.468 4 L N 4.600 125.605 121.223 -0.363 0.000 2.282 4 L HA 0.479 4.819 4.340 -0.000 0.000 0.288 4 L C -1.038 175.635 176.870 -0.328 0.000 1.033 4 L CA -0.761 53.673 54.840 -0.676 0.000 0.807 4 L CB 0.938 42.428 42.059 -0.948 0.000 1.209 4 L HN 0.488 nan 8.230 nan 0.000 0.423 5 I N 6.882 127.253 120.570 -0.331 0.000 2.306 5 I HA 0.265 4.435 4.170 -0.000 0.000 0.288 5 I C -0.069 176.022 176.117 -0.044 0.000 1.036 5 I CA -0.254 60.938 61.300 -0.180 0.000 1.221 5 I CB 1.223 39.049 38.000 -0.289 0.000 1.385 5 I HN 0.499 nan 8.210 nan 0.000 0.472 6 L N 7.431 128.654 121.223 0.001 0.000 2.280 6 L HA 0.444 4.783 4.340 -0.000 0.000 0.287 6 L C -0.387 176.511 176.870 0.046 0.000 1.023 6 L CA -0.311 54.559 54.840 0.050 0.000 0.819 6 L CB 0.834 42.912 42.059 0.031 0.000 1.212 6 L HN 0.536 nan 8.230 nan 0.000 0.420 7 N N 3.246 121.961 118.700 0.025 0.000 2.372 7 N HA 0.384 5.124 4.740 -0.000 0.000 0.291 7 N C -0.003 175.467 175.510 -0.067 0.000 1.024 7 N CA -0.297 52.748 53.050 -0.010 0.000 0.873 7 N CB 2.435 40.917 38.487 -0.009 0.000 1.206 7 N HN 0.689 nan 8.380 nan 0.000 0.486 8 G N 1.408 110.172 108.800 -0.060 0.000 2.525 8 G HA2 0.345 4.305 3.960 -0.000 0.000 0.287 8 G HA3 0.345 4.305 3.960 -0.000 0.000 0.287 8 G C -2.513 172.345 174.900 -0.071 0.000 1.350 8 G CA -0.966 44.093 45.100 -0.067 0.000 1.039 8 G HN 0.281 nan 8.290 nan 0.000 0.513 9 P HA 0.027 nan 4.420 nan 0.000 0.266 9 P C -0.059 177.211 177.300 -0.050 0.000 1.195 9 P CA 0.215 63.280 63.100 -0.058 0.000 0.768 9 P CB 0.630 32.300 31.700 -0.050 0.000 0.838 10 N N -0.023 118.641 118.700 -0.060 0.000 2.961 10 N HA -0.154 4.586 4.740 -0.000 0.000 0.223 10 N C 1.036 176.492 175.510 -0.090 0.000 0.866 10 N CA 1.138 54.147 53.050 -0.068 0.000 1.030 10 N CB -1.964 36.493 38.487 -0.049 0.000 1.037 10 N HN 0.200 nan 8.380 nan 0.000 0.608 11 V N 2.355 122.220 119.914 -0.081 0.000 2.594 11 V HA -0.213 3.907 4.120 -0.000 0.000 0.253 11 V C 2.131 178.171 176.094 -0.091 0.000 1.069 11 V CA 2.062 64.315 62.300 -0.080 0.000 1.082 11 V CB -0.458 31.340 31.823 -0.042 0.000 0.680 11 V HN 0.541 nan 8.190 nan 0.000 0.469 12 N N 0.764 119.408 118.700 -0.094 0.000 2.520 12 N HA -0.170 4.570 4.740 -0.000 0.000 0.185 12 N C 1.526 176.981 175.510 -0.091 0.000 1.068 12 N CA 0.801 53.795 53.050 -0.094 0.000 0.911 12 N CB -0.322 38.111 38.487 -0.090 0.000 0.961 12 N HN 0.376 nan 8.380 nan 0.000 0.446 13 R N -0.089 120.348 120.500 -0.105 0.000 2.317 13 R HA 0.173 4.513 4.340 -0.000 0.000 0.208 13 R C 0.068 176.290 176.300 -0.131 0.000 0.914 13 R CA -0.601 55.436 56.100 -0.105 0.000 1.060 13 R CB -0.383 29.855 30.300 -0.103 0.000 1.015 13 R HN 0.125 nan 8.270 nan 0.000 0.498 14 L N 1.580 122.712 121.223 -0.152 0.000 2.894 14 L HA -0.113 4.227 4.340 -0.000 0.000 0.286 14 L C 1.197 178.020 176.870 -0.078 0.000 1.077 14 L CA 1.333 56.081 54.840 -0.154 0.000 1.070 14 L CB -0.701 41.299 42.059 -0.098 0.000 1.470 14 L HN 0.520 nan 8.230 nan 0.000 0.452 15 G N 0.839 109.607 108.800 -0.054 0.000 3.400 15 G HA2 -0.188 3.772 3.960 -0.000 0.000 0.111 15 G HA3 -0.188 3.772 3.960 -0.000 0.000 0.111 15 G C 0.951 175.851 174.900 -0.001 0.000 2.370 15 G CA 0.638 45.730 45.100 -0.014 0.000 1.153 15 G HN 0.557 nan 8.290 nan 0.000 0.329 16 S N 1.202 116.891 115.700 -0.018 0.000 2.565 16 S HA -0.347 4.123 4.470 -0.000 0.000 0.310 16 S C 1.264 175.878 174.600 0.024 0.000 1.244 16 S CA 2.647 60.844 58.200 -0.006 0.000 1.170 16 S CB -0.788 62.397 63.200 -0.025 0.000 1.179 16 S HN 1.510 nan 8.310 nan 0.000 0.441 17 R N 0.357 120.888 120.500 0.052 0.000 2.922 17 R HA 0.698 5.038 4.340 -0.000 0.000 0.256 17 R C -0.227 176.191 176.300 0.195 0.000 1.138 17 R CA -0.428 55.738 56.100 0.110 0.000 0.995 17 R CB 0.004 30.384 30.300 0.132 0.000 1.226 17 R HN 0.230 nan 8.270 nan 0.000 0.481 18 E N 0.987 121.300 120.200 0.189 0.000 2.956 18 E HA -0.100 4.250 4.350 -0.000 0.000 0.326 18 E C -1.821 174.875 176.600 0.160 0.000 0.707 18 E CA 0.463 56.946 56.400 0.139 0.000 1.182 18 E CB -1.006 28.723 29.700 0.050 0.000 0.682 18 E HN 0.563 nan 8.360 nan 0.000 0.478 19 P HA -0.139 nan 4.420 nan 0.000 0.219 19 P C 0.780 178.084 177.300 0.006 0.000 1.154 19 P CA 1.148 64.295 63.100 0.077 0.000 0.826 19 P CB 0.322 32.053 31.700 0.052 0.000 0.795 20 E N 0.147 120.323 120.200 -0.041 0.000 2.171 20 E HA -0.124 4.226 4.350 -0.000 0.000 0.197 20 E C 1.967 178.474 176.600 -0.156 0.000 0.997 20 E CA 1.204 57.556 56.400 -0.079 0.000 0.810 20 E CB -1.133 28.521 29.700 -0.076 0.000 0.738 20 E HN 0.168 nan 8.360 nan 0.000 0.467 21 V N -0.996 118.730 119.914 -0.313 0.000 2.949 21 V HA 0.036 4.156 4.120 -0.000 0.000 0.245 21 V C 1.215 177.002 176.094 -0.513 0.000 1.086 21 V CA 0.957 62.941 62.300 -0.528 0.000 1.097 21 V CB -0.181 31.108 31.823 -0.890 0.000 0.762 21 V HN 0.218 nan 8.190 nan 0.000 0.470 22 F N 0.364 120.316 119.950 0.003 0.000 2.720 22 F HA 0.627 5.154 4.527 -0.000 0.000 0.301 22 F C 1.328 177.136 175.800 0.014 0.000 1.103 22 F CA 0.493 58.498 58.000 0.010 0.000 1.291 22 F CB 0.449 39.458 39.000 0.015 0.000 1.086 22 F HN 0.247 nan 8.300 nan 0.000 0.592 23 G N 0.726 109.610 108.800 0.141 0.000 2.699 23 G HA2 0.058 4.018 3.960 -0.000 0.000 0.686 23 G HA3 0.058 4.018 3.960 -0.000 0.000 0.686 23 G C 0.329 175.291 174.900 0.103 0.000 1.301 23 G CA -0.385 44.774 45.100 0.099 0.000 0.816 23 G HN 0.384 nan 8.290 nan 0.000 0.595 24 R N 0.536 121.076 120.500 0.067 0.000 2.254 24 R HA 0.345 4.685 4.340 -0.000 0.000 0.195 24 R C 1.852 178.175 176.300 0.039 0.000 0.957 24 R CA 1.973 58.105 56.100 0.054 0.000 1.024 24 R CB -0.797 29.524 30.300 0.036 0.000 0.952 24 R HN 1.274 nan 8.270 nan 0.000 0.484 25 Q N 0.625 120.446 119.800 0.034 0.000 2.837 25 Q HA 0.189 4.529 4.340 -0.000 0.000 0.187 25 Q C -0.068 175.933 176.000 0.001 0.000 1.175 25 Q CA 0.704 56.515 55.803 0.013 0.000 1.271 25 Q CB -0.250 28.496 28.738 0.012 0.000 1.349 25 Q HN 0.389 nan 8.270 nan 0.000 0.694 26 T N -4.000 110.541 114.554 -0.022 0.000 2.887 26 T HA 0.348 4.698 4.350 -0.000 0.000 0.292 26 T C 0.610 175.270 174.700 -0.066 0.000 1.087 26 T CA -0.822 61.252 62.100 -0.043 0.000 1.009 26 T CB 0.978 69.814 68.868 -0.053 0.000 1.203 26 T HN 0.442 nan 8.240 nan 0.000 0.518 27 L N 0.909 122.080 121.223 -0.086 0.000 2.131 27 L HA 0.069 4.409 4.340 -0.000 0.000 0.210 27 L C 2.561 179.326 176.870 -0.176 0.000 1.092 27 L CA 2.127 56.892 54.840 -0.125 0.000 0.759 27 L CB -1.225 40.761 42.059 -0.123 0.000 0.903 27 L HN 0.967 nan 8.230 nan 0.000 0.435 28 T N -0.462 114.002 114.554 -0.149 0.000 2.788 28 T HA -0.148 4.202 4.350 -0.000 0.000 0.268 28 T C 1.372 175.975 174.700 -0.162 0.000 1.044 28 T CA 1.474 63.473 62.100 -0.168 0.000 1.139 28 T CB -0.309 68.486 68.868 -0.122 0.000 0.867 28 T HN 0.414 nan 8.240 nan 0.000 0.454 29 D N 1.228 121.561 120.400 -0.112 0.000 2.097 29 D HA -0.037 4.603 4.640 -0.000 0.000 0.195 29 D C 2.066 178.300 176.300 -0.110 0.000 0.989 29 D CA 0.856 54.803 54.000 -0.088 0.000 0.827 29 D CB -0.498 40.272 40.800 -0.049 0.000 0.966 29 D HN 0.367 nan 8.370 nan 0.000 0.456 30 I N 0.916 121.410 120.570 -0.127 0.000 2.208 30 I HA -0.248 3.922 4.170 -0.000 0.000 0.245 30 I C 2.518 178.496 176.117 -0.232 0.000 1.097 30 I CA 1.170 62.385 61.300 -0.143 0.000 1.363 30 I CB -0.296 37.610 38.000 -0.158 0.000 1.051 30 I HN 0.051 nan 8.210 nan 0.000 0.413 31 E N 0.844 120.813 120.200 -0.385 0.000 2.085 31 E HA -0.226 4.124 4.350 -0.000 0.000 0.194 31 E C 2.039 178.414 176.600 -0.375 0.000 0.994 31 E CA 2.147 58.133 56.400 -0.690 0.000 0.801 31 E CB 0.031 29.143 29.700 -0.980 0.000 0.743 31 E HN 0.439 nan 8.360 nan 0.000 0.453 32 T N 1.626 116.037 114.554 -0.238 0.000 2.652 32 T HA -0.181 4.169 4.350 -0.000 0.000 0.267 32 T C 1.285 175.958 174.700 -0.046 0.000 1.039 32 T CA 1.613 63.643 62.100 -0.115 0.000 1.153 32 T CB -0.495 68.322 68.868 -0.084 0.000 0.863 32 T HN 0.296 nan 8.240 nan 0.000 0.428 33 D N 1.280 121.656 120.400 -0.040 0.000 2.144 33 D HA -0.030 4.609 4.640 -0.000 0.000 0.199 33 D C 2.092 178.422 176.300 0.051 0.000 0.984 33 D CA 0.664 54.672 54.000 0.015 0.000 0.834 33 D CB -0.503 40.307 40.800 0.017 0.000 0.955 33 D HN 0.296 nan 8.370 nan 0.000 0.465 34 L N -0.218 121.026 121.223 0.034 0.000 2.275 34 L HA -0.124 4.216 4.340 -0.000 0.000 0.215 34 L C 2.817 179.791 176.870 0.174 0.000 1.119 34 L CA 0.843 55.736 54.840 0.088 0.000 0.790 34 L CB -0.408 41.733 42.059 0.137 0.000 0.919 34 L HN 0.065 nan 8.230 nan 0.000 0.443 35 F N -0.823 119.229 119.950 0.170 0.000 2.416 35 F HA -0.086 4.441 4.527 -0.000 0.000 0.296 35 F C 2.316 178.200 175.800 0.140 0.000 1.099 35 F CA 1.095 59.201 58.000 0.176 0.000 1.427 35 F CB -0.714 38.379 39.000 0.155 0.000 1.079 35 F HN 0.182 nan 8.300 nan 0.000 0.536 36 Q N -0.693 119.183 119.800 0.127 0.000 2.079 36 Q HA -0.085 4.255 4.340 -0.000 0.000 0.200 36 Q C 2.154 178.251 176.000 0.161 0.000 0.974 36 Q CA 2.010 57.879 55.803 0.109 0.000 0.840 36 Q CB -0.628 28.163 28.738 0.088 0.000 0.898 36 Q HN 0.793 nan 8.270 nan 0.000 0.430 37 F N 1.012 120.985 119.950 0.038 0.000 2.126 37 F HA -0.227 4.300 4.527 -0.000 0.000 0.299 37 F C 2.069 177.889 175.800 0.034 0.000 1.096 37 F CA 1.195 59.220 58.000 0.042 0.000 1.255 37 F CB -0.039 39.000 39.000 0.066 0.000 0.997 37 F HN 0.054 nan 8.300 nan 0.000 0.479 38 A N -0.311 122.779 122.820 0.450 0.000 2.014 38 A HA -0.126 4.194 4.320 -0.000 0.000 0.218 38 A C 1.952 179.584 177.584 0.080 0.000 1.163 38 A CA 1.437 53.658 52.037 0.308 0.000 0.652 38 A CB -0.985 18.160 19.000 0.242 0.000 0.808 38 A HN 0.439 nan 8.150 nan 0.000 0.449 39 E N -0.076 120.137 120.200 0.021 0.000 2.152 39 E HA 0.007 4.357 4.350 -0.000 0.000 0.192 39 E C 2.192 178.642 176.600 -0.250 0.000 0.983 39 E CA 1.313 57.651 56.400 -0.103 0.000 0.818 39 E CB -0.550 29.111 29.700 -0.064 0.000 0.758 39 E HN 0.772 nan 8.360 nan 0.000 0.467 40 A N 0.410 123.136 122.820 -0.157 0.000 1.933 40 A HA 0.102 4.422 4.320 -0.000 0.000 0.218 40 A C 2.461 179.925 177.584 -0.201 0.000 1.175 40 A CA 2.073 53.999 52.037 -0.185 0.000 0.628 40 A CB -0.885 18.042 19.000 -0.122 0.000 0.814 40 A HN 1.113 nan 8.150 nan 0.000 0.444 41 L N -2.351 118.799 121.223 -0.122 0.000 2.611 41 L HA 0.388 4.728 4.340 -0.000 0.000 0.229 41 L C 0.970 177.905 176.870 0.108 0.000 1.137 41 L CA 1.219 56.064 54.840 0.007 0.000 0.901 41 L CB -2.072 39.992 42.059 0.008 0.000 1.098 41 L HN 0.724 nan 8.230 nan 0.000 0.456 42 H N -1.469 117.603 119.070 0.003 0.000 2.886 42 H HA -0.123 4.433 4.556 -0.000 0.000 0.294 42 H C 0.049 175.363 175.328 -0.023 0.000 1.246 42 H CA 0.980 57.021 56.048 -0.012 0.000 1.142 42 H CB -1.653 28.098 29.762 -0.018 0.000 1.358 42 H HN 0.945 nan 8.280 nan 0.000 0.406 43 I N -1.908 118.674 120.570 0.019 0.000 2.433 43 I HA 0.454 4.624 4.170 -0.000 0.000 0.292 43 I C -0.116 175.987 176.117 -0.023 0.000 1.001 43 I CA -0.968 60.332 61.300 0.000 0.000 1.119 43 I CB 1.921 39.970 38.000 0.081 0.000 1.289 43 I HN 0.034 nan 8.210 nan 0.000 0.438 44 Q N 6.085 125.817 119.800 -0.115 0.000 2.230 44 Q HA 0.729 5.069 4.340 -0.000 0.000 0.253 44 Q C -1.218 174.776 176.000 -0.011 0.000 0.919 44 Q CA -0.731 54.975 55.803 -0.160 0.000 0.908 44 Q CB 2.745 31.198 28.738 -0.475 0.000 1.245 44 Q HN 0.636 nan 8.270 nan 0.000 0.437 45 L N 1.154 122.390 121.223 0.021 0.000 2.381 45 L HA 0.603 4.943 4.340 -0.000 0.000 0.268 45 L C -0.555 176.290 176.870 -0.041 0.000 0.997 45 L CA -0.716 54.109 54.840 -0.026 0.000 0.818 45 L CB 2.426 44.335 42.059 -0.250 0.000 1.310 45 L HN 0.580 nan 8.230 nan 0.000 0.416 46 T N 1.865 116.359 114.554 -0.100 0.000 2.824 46 T HA 0.619 4.969 4.350 -0.000 0.000 0.282 46 T C -0.804 173.696 174.700 -0.335 0.000 0.993 46 T CA -0.318 61.766 62.100 -0.027 0.000 0.967 46 T CB 0.963 69.955 68.868 0.207 0.000 0.960 46 T HN 0.098 nan 8.240 nan 0.000 0.441 47 F N 2.785 122.774 119.950 0.066 0.000 2.443 47 F HA 0.748 5.275 4.527 -0.000 0.000 0.335 47 F C -0.330 175.557 175.800 0.145 0.000 1.104 47 F CA -1.101 56.924 58.000 0.042 0.000 1.013 47 F CB 1.293 40.288 39.000 -0.009 0.000 1.136 47 F HN 0.467 nan 8.300 nan 0.000 0.470 48 F N 3.631 123.649 119.950 0.114 0.000 2.588 48 F HA 0.430 4.957 4.527 -0.000 0.000 0.314 48 F C -1.466 174.359 175.800 0.041 0.000 1.134 48 F CA -0.462 57.573 58.000 0.060 0.000 0.961 48 F CB 1.561 40.570 39.000 0.015 0.000 1.239 48 F HN 0.400 nan 8.300 nan 0.000 0.448 49 Q N 4.215 123.560 119.800 -0.758 0.000 2.372 49 Q HA 0.640 4.980 4.340 -0.000 0.000 0.273 49 Q C -1.896 173.610 176.000 -0.824 0.000 1.078 49 Q CA -0.342 55.107 55.803 -0.589 0.000 0.806 49 Q CB 2.383 30.954 28.738 -0.279 0.000 1.332 49 Q HN 0.814 nan 8.270 nan 0.000 0.435 50 S N 2.558 117.976 115.700 -0.471 0.000 2.537 50 S HA 0.414 4.884 4.470 -0.000 0.000 0.270 50 S C -0.282 174.271 174.600 -0.077 0.000 1.142 50 S CA -0.502 57.545 58.200 -0.255 0.000 0.870 50 S CB 0.941 64.063 63.200 -0.131 0.000 1.112 50 S HN 0.677 nan 8.310 nan 0.000 0.466 51 N N 1.777 120.475 118.700 -0.004 0.000 2.515 51 N HA 0.052 4.792 4.740 -0.000 0.000 0.185 51 N C -0.311 175.131 175.510 -0.114 0.000 1.109 51 N CA 0.598 53.611 53.050 -0.062 0.000 0.903 51 N CB -0.118 38.302 38.487 -0.112 0.000 0.969 51 N HN 0.600 nan 8.380 nan 0.000 0.450 52 H N 0.464 119.519 119.070 -0.026 0.000 2.488 52 H HA 0.076 4.632 4.556 -0.000 0.000 0.322 52 H C 0.896 176.220 175.328 -0.007 0.000 1.078 52 H CA -0.265 55.781 56.048 -0.005 0.000 1.260 52 H CB 2.095 31.867 29.762 0.017 0.000 1.425 52 H HN 0.199 nan 8.280 nan 0.000 0.471 53 E N 3.350 123.587 120.200 0.062 0.000 2.070 53 E HA -0.172 4.178 4.350 -0.000 0.000 0.197 53 E C 1.993 178.614 176.600 0.035 0.000 1.004 53 E CA 1.421 57.828 56.400 0.010 0.000 0.805 53 E CB -0.180 29.502 29.700 -0.030 0.000 0.744 53 E HN 0.922 nan 8.360 nan 0.000 0.451 54 G N 0.538 109.379 108.800 0.068 0.000 2.450 54 G HA2 -0.264 3.696 3.960 -0.000 0.000 0.220 54 G HA3 -0.264 3.696 3.960 -0.000 0.000 0.220 54 G C 1.178 176.098 174.900 0.034 0.000 1.130 54 G CA 1.025 46.149 45.100 0.039 0.000 0.760 54 G HN 0.274 nan 8.290 nan 0.000 0.557 55 D N 0.350 120.807 120.400 0.096 0.000 2.149 55 D HA -0.016 4.624 4.640 -0.000 0.000 0.201 55 D C 2.699 179.089 176.300 0.150 0.000 0.972 55 D CA 0.302 54.386 54.000 0.140 0.000 0.835 55 D CB -0.097 40.858 40.800 0.259 0.000 0.966 55 D HN 0.298 nan 8.370 nan 0.000 0.476 56 L N 0.470 121.762 121.223 0.115 0.000 2.027 56 L HA -0.082 4.258 4.340 -0.000 0.000 0.206 56 L C 2.560 179.412 176.870 -0.031 0.000 1.074 56 L CA 0.773 55.658 54.840 0.074 0.000 0.745 56 L CB -0.526 41.552 42.059 0.032 0.000 0.898 56 L HN 0.005 nan 8.230 nan 0.000 0.433 57 I N 0.338 120.854 120.570 -0.091 0.000 2.118 57 I HA -0.344 3.826 4.170 -0.000 0.000 0.241 57 I C 2.285 178.185 176.117 -0.362 0.000 1.070 57 I CA 1.498 62.645 61.300 -0.254 0.000 1.327 57 I CB -0.527 37.331 38.000 -0.236 0.000 1.034 57 I HN 0.295 nan 8.210 nan 0.000 0.405 58 D N 1.091 121.376 120.400 -0.191 0.000 2.104 58 D HA -0.170 4.470 4.640 -0.000 0.000 0.194 58 D C 2.266 178.515 176.300 -0.085 0.000 0.994 58 D CA 1.721 55.649 54.000 -0.120 0.000 0.830 58 D CB -0.307 40.462 40.800 -0.052 0.000 0.959 58 D HN 0.379 nan 8.370 nan 0.000 0.452 59 A N 0.670 123.437 122.820 -0.088 0.000 1.908 59 A HA -0.177 4.143 4.320 -0.000 0.000 0.218 59 A C 2.408 179.982 177.584 -0.017 0.000 1.181 59 A CA 1.119 53.104 52.037 -0.086 0.000 0.627 59 A CB -0.784 18.160 19.000 -0.093 0.000 0.818 59 A HN 0.212 nan 8.150 nan 0.000 0.445 60 I N -1.333 119.218 120.570 -0.031 0.000 2.252 60 I HA -0.271 3.899 4.170 -0.000 0.000 0.245 60 I C 2.396 178.588 176.117 0.124 0.000 1.102 60 I CA 1.575 62.890 61.300 0.025 0.000 1.385 60 I CB -0.510 37.490 38.000 -0.001 0.000 1.064 60 I HN 0.472 nan 8.210 nan 0.000 0.414 61 H N 0.101 119.181 119.070 0.017 0.000 2.353 61 H HA -0.168 4.388 4.556 -0.000 0.000 0.300 61 H C 1.915 177.248 175.328 0.009 0.000 1.090 61 H CA 1.165 57.220 56.048 0.013 0.000 1.327 61 H CB 0.099 29.865 29.762 0.006 0.000 1.383 61 H HN 0.393 nan 8.280 nan 0.000 0.508 62 E N 0.365 120.647 120.200 0.137 0.000 2.358 62 E HA -0.046 4.304 4.350 -0.000 0.000 0.195 62 E C 2.283 178.919 176.600 0.059 0.000 1.010 62 E CA 0.411 56.848 56.400 0.062 0.000 0.856 62 E CB 0.152 29.863 29.700 0.017 0.000 0.795 62 E HN 0.426 nan 8.360 nan 0.000 0.504 63 A N 1.286 124.180 122.820 0.123 0.000 1.933 63 A HA -0.264 4.056 4.320 -0.000 0.000 0.218 63 A C 2.035 179.695 177.584 0.128 0.000 1.175 63 A CA 1.668 53.844 52.037 0.233 0.000 0.628 63 A CB -0.404 18.736 19.000 0.235 0.000 0.814 63 A HN 0.206 nan 8.150 nan 0.000 0.444 64 E N 0.358 120.606 120.200 0.081 0.000 2.187 64 E HA -0.224 4.126 4.350 -0.000 0.000 0.199 64 E C 1.513 178.115 176.600 0.003 0.000 1.004 64 E CA 1.836 58.265 56.400 0.048 0.000 0.813 64 E CB -0.173 29.550 29.700 0.039 0.000 0.736 64 E HN 0.739 nan 8.360 nan 0.000 0.468 65 E N -1.122 119.057 120.200 -0.035 0.000 2.463 65 E HA 0.021 4.371 4.350 -0.000 0.000 0.193 65 E C 1.229 177.741 176.600 -0.146 0.000 1.041 65 E CA 0.021 56.380 56.400 -0.069 0.000 0.879 65 E CB 0.407 30.069 29.700 -0.063 0.000 0.997 65 E HN 0.293 nan 8.360 nan 0.000 0.478 66 Q N -0.958 118.695 119.800 -0.245 0.000 2.237 66 Q HA 0.098 4.438 4.340 -0.000 0.000 0.254 66 Q C -0.454 175.153 176.000 -0.655 0.000 0.771 66 Q CA 0.003 55.498 55.803 -0.513 0.000 0.958 66 Q CB 0.721 28.982 28.738 -0.795 0.000 1.202 66 Q HN 0.102 nan 8.270 nan 0.000 0.492 67 Y N -0.308 119.928 120.300 -0.107 0.000 2.621 67 Y HA 0.367 4.917 4.550 -0.000 0.000 0.334 67 Y C 0.917 176.818 175.900 0.001 0.000 1.074 67 Y CA -0.456 57.577 58.100 -0.112 0.000 1.149 67 Y CB 1.920 40.297 38.460 -0.137 0.000 1.302 67 Y HN 0.023 nan 8.280 nan 0.000 0.501 68 S N -1.222 114.625 115.700 0.245 0.000 2.559 68 S HA 0.622 5.092 4.470 -0.000 0.000 0.226 68 S C 0.253 175.081 174.600 0.380 0.000 1.000 68 S CA 0.114 58.459 58.200 0.241 0.000 0.948 68 S CB 0.283 63.586 63.200 0.172 0.000 0.870 68 S HN 1.035 nan 8.310 nan 0.000 0.497 69 G N 0.659 109.730 108.800 0.452 0.000 2.519 69 G HA2 0.533 4.493 3.960 -0.000 0.000 0.292 69 G HA3 0.533 4.493 3.960 -0.000 0.000 0.292 69 G C -1.765 173.219 174.900 0.139 0.000 1.507 69 G CA -0.933 44.321 45.100 0.256 0.000 0.806 69 G HN 0.237 nan 8.290 nan 0.000 0.523 70 I N 0.036 120.606 120.570 0.001 0.000 2.689 70 I HA 0.562 4.732 4.170 -0.000 0.000 0.299 70 I C -0.519 175.547 176.117 -0.085 0.000 1.059 70 I CA -1.349 59.916 61.300 -0.058 0.000 1.055 70 I CB 2.492 40.467 38.000 -0.042 0.000 1.243 70 I HN 0.211 nan 8.210 nan 0.000 0.425 71 V N 5.688 125.552 119.914 -0.084 0.000 2.378 71 V HA 0.383 4.503 4.120 -0.000 0.000 0.288 71 V C -0.610 175.468 176.094 -0.027 0.000 1.016 71 V CA -0.548 61.718 62.300 -0.056 0.000 0.840 71 V CB 1.743 33.561 31.823 -0.007 0.000 0.994 71 V HN 0.384 nan 8.190 nan 0.000 0.431 72 L N 5.293 126.481 121.223 -0.058 0.000 2.325 72 L HA 0.660 5.000 4.340 -0.000 0.000 0.281 72 L C -0.404 176.379 176.870 -0.144 0.000 1.004 72 L CA -0.037 54.764 54.840 -0.066 0.000 0.823 72 L CB 1.679 43.697 42.059 -0.069 0.000 1.236 72 L HN 0.613 nan 8.230 nan 0.000 0.415 73 N N 6.701 125.325 118.700 -0.128 0.000 2.706 73 N HA 0.450 5.190 4.740 -0.000 0.000 0.240 73 N C -2.266 173.137 175.510 -0.178 0.000 1.039 73 N CA -2.166 50.724 53.050 -0.266 0.000 0.888 73 N CB 1.600 39.981 38.487 -0.176 0.000 1.128 73 N HN 0.412 nan 8.380 nan 0.000 0.512 74 P HA 0.157 nan 4.420 nan 0.000 0.245 74 P C 0.735 177.984 177.300 -0.085 0.000 1.212 74 P CA 0.549 63.579 63.100 -0.117 0.000 0.774 74 P CB 0.027 31.655 31.700 -0.120 0.000 0.999 75 G N 0.844 109.612 108.800 -0.054 0.000 2.598 75 G HA2 -0.247 3.712 3.960 -0.000 0.000 0.244 75 G HA3 -0.247 3.712 3.960 -0.000 0.000 0.244 75 G C 1.020 175.948 174.900 0.047 0.000 1.302 75 G CA 0.010 45.124 45.100 0.024 0.000 0.903 75 G HN 0.286 nan 8.290 nan 0.000 0.575 76 A N -0.650 122.226 122.820 0.093 0.000 2.178 76 A HA 0.230 4.550 4.320 -0.000 0.000 0.218 76 A C 2.553 180.154 177.584 0.028 0.000 1.157 76 A CA 2.005 54.146 52.037 0.173 0.000 0.689 76 A CB -0.388 18.831 19.000 0.366 0.000 0.787 76 A HN 0.995 nan 8.150 nan 0.000 0.465 77 L N -0.911 120.212 121.223 -0.167 0.000 2.191 77 L HA -0.163 4.177 4.340 -0.000 0.000 0.212 77 L C 2.800 179.424 176.870 -0.410 0.000 1.103 77 L CA 1.202 55.757 54.840 -0.475 0.000 0.769 77 L CB -0.499 41.343 42.059 -0.363 0.000 0.908 77 L HN 0.517 nan 8.230 nan 0.000 0.438 78 S N -0.491 115.004 115.700 -0.342 0.000 2.392 78 S HA -0.236 4.234 4.470 -0.000 0.000 0.232 78 S C 1.843 176.253 174.600 -0.317 0.000 1.041 78 S CA 1.444 59.437 58.200 -0.344 0.000 1.026 78 S CB -0.295 62.643 63.200 -0.437 0.000 0.845 78 S HN 0.519 nan 8.310 nan 0.000 0.465 79 H N -1.062 118.043 119.070 0.058 0.000 2.539 79 H HA 0.165 4.721 4.556 -0.000 0.000 0.267 79 H C 1.008 176.409 175.328 0.121 0.000 0.982 79 H CA 1.155 57.277 56.048 0.123 0.000 1.146 79 H CB -0.133 29.799 29.762 0.284 0.000 1.382 79 H HN 0.905 nan 8.280 nan 0.000 0.577 80 Y N -3.307 116.927 120.300 -0.109 0.000 2.772 80 Y HA 0.343 4.893 4.550 -0.000 0.000 0.287 80 Y C 0.480 176.204 175.900 -0.292 0.000 0.985 80 Y CA -0.410 57.560 58.100 -0.217 0.000 1.207 80 Y CB 0.092 38.507 38.460 -0.075 0.000 1.425 80 Y HN -0.097 nan 8.280 nan 0.000 0.587 81 S N 1.666 117.070 115.700 -0.494 0.000 3.072 81 S HA 0.200 4.670 4.470 -0.000 0.000 0.306 81 S C 0.267 174.741 174.600 -0.209 0.000 1.207 81 S CA -0.381 57.603 58.200 -0.360 0.000 1.008 81 S CB -0.668 62.301 63.200 -0.384 0.000 1.390 81 S HN 0.477 nan 8.310 nan 0.000 0.523 82 Y N 2.515 122.811 120.300 -0.006 0.000 2.439 82 Y HA -0.037 4.513 4.550 -0.000 0.000 0.292 82 Y C 2.378 178.282 175.900 0.006 0.000 1.130 82 Y CA 0.767 58.875 58.100 0.014 0.000 1.254 82 Y CB -0.077 38.406 38.460 0.037 0.000 1.000 82 Y HN 0.783 nan 8.280 nan 0.000 0.554 83 A N 0.067 122.957 122.820 0.117 0.000 1.929 83 A HA -0.086 4.234 4.320 -0.000 0.000 0.216 83 A C 2.084 179.686 177.584 0.030 0.000 1.176 83 A CA 1.159 53.240 52.037 0.073 0.000 0.628 83 A CB -0.721 18.307 19.000 0.046 0.000 0.816 83 A HN 0.480 nan 8.150 nan 0.000 0.444 84 I N -0.999 119.562 120.570 -0.015 0.000 2.353 84 I HA -0.185 3.985 4.170 -0.000 0.000 0.248 84 I C 2.658 178.777 176.117 0.004 0.000 1.119 84 I CA 1.116 62.396 61.300 -0.033 0.000 1.417 84 I CB -0.284 37.669 38.000 -0.078 0.000 1.078 84 I HN 0.369 nan 8.210 nan 0.000 0.421 85 R N 1.208 121.724 120.500 0.026 0.000 2.080 85 R HA -0.230 4.110 4.340 -0.000 0.000 0.236 85 R C 1.672 178.019 176.300 0.080 0.000 1.137 85 R CA 2.284 58.421 56.100 0.061 0.000 0.943 85 R CB -0.281 30.091 30.300 0.121 0.000 0.846 85 R HN 0.250 nan 8.270 nan 0.000 0.431 86 D N 0.077 120.535 120.400 0.096 0.000 2.219 86 D HA -0.062 4.577 4.640 -0.000 0.000 0.205 86 D C 1.632 177.998 176.300 0.110 0.000 0.970 86 D CA 1.197 55.254 54.000 0.095 0.000 0.851 86 D CB -0.084 40.773 40.800 0.094 0.000 0.943 86 D HN 0.404 nan 8.370 nan 0.000 0.488 87 A N 0.284 123.172 122.820 0.113 0.000 1.855 87 A HA -0.131 4.189 4.320 -0.000 0.000 0.215 87 A C 2.470 180.133 177.584 0.133 0.000 1.191 87 A CA 1.169 53.304 52.037 0.163 0.000 0.613 87 A CB -0.791 18.224 19.000 0.025 0.000 0.829 87 A HN 0.132 nan 8.150 nan 0.000 0.442 88 V N 0.125 120.086 119.914 0.077 0.000 2.332 88 V HA -0.248 3.872 4.120 -0.000 0.000 0.248 88 V C 2.750 178.883 176.094 0.065 0.000 1.055 88 V CA 2.413 64.750 62.300 0.062 0.000 1.038 88 V CB -0.871 30.976 31.823 0.039 0.000 0.651 88 V HN 0.552 nan 8.190 nan 0.000 0.450 89 S N 0.473 116.212 115.700 0.065 0.000 2.419 89 S HA -0.145 4.325 4.470 -0.000 0.000 0.233 89 S C 2.035 176.666 174.600 0.053 0.000 1.016 89 S CA 1.481 59.715 58.200 0.056 0.000 0.974 89 S CB -0.295 62.938 63.200 0.054 0.000 0.786 89 S HN 0.820 nan 8.310 nan 0.000 0.492 90 S N 1.054 116.793 115.700 0.064 0.000 2.603 90 S HA 0.174 4.644 4.470 -0.000 0.000 0.220 90 S C 0.500 175.118 174.600 0.030 0.000 0.967 90 S CA -0.524 57.699 58.200 0.038 0.000 0.920 90 S CB -0.779 62.439 63.200 0.030 0.000 0.773 90 S HN 0.583 nan 8.310 nan 0.000 0.529 91 I N -1.263 119.340 120.570 0.054 0.000 2.693 91 I HA 0.647 4.817 4.170 -0.000 0.000 0.303 91 I C 0.893 177.038 176.117 0.048 0.000 1.025 91 I CA -0.734 60.597 61.300 0.052 0.000 1.086 91 I CB 2.015 40.061 38.000 0.077 0.000 1.268 91 I HN 0.034 nan 8.210 nan 0.000 0.440 92 S N 4.216 119.943 115.700 0.044 0.000 2.524 92 S HA 0.307 4.776 4.470 -0.000 0.000 0.216 92 S C 0.676 175.309 174.600 0.055 0.000 0.987 92 S CA -0.373 57.853 58.200 0.043 0.000 0.909 92 S CB -0.450 62.770 63.200 0.035 0.000 0.781 92 S HN 0.577 nan 8.310 nan 0.000 0.521 93 L N 2.904 124.167 121.223 0.066 0.000 2.467 93 L HA 0.323 4.663 4.340 -0.000 0.000 0.270 93 L C -2.104 174.810 176.870 0.075 0.000 1.205 93 L CA -1.813 53.076 54.840 0.081 0.000 0.828 93 L CB -0.179 41.939 42.059 0.099 0.000 1.101 93 L HN 0.113 nan 8.230 nan 0.000 0.479 94 P HA 0.197 nan 4.420 nan 0.000 0.281 94 P C -1.009 176.328 177.300 0.062 0.000 1.252 94 P CA -0.159 62.992 63.100 0.084 0.000 0.778 94 P CB 1.439 33.200 31.700 0.101 0.000 0.895 95 V N 4.171 124.113 119.914 0.047 0.000 2.656 95 V HA 0.327 4.447 4.120 -0.000 0.000 0.307 95 V C 0.046 176.133 176.094 -0.012 0.000 1.051 95 V CA -0.767 61.539 62.300 0.010 0.000 0.893 95 V CB 2.471 34.298 31.823 0.007 0.000 0.999 95 V HN 0.261 nan 8.190 nan 0.000 0.426 96 V N 3.562 123.449 119.914 -0.045 0.000 2.378 96 V HA 0.415 4.535 4.120 -0.000 0.000 0.288 96 V C -0.015 176.020 176.094 -0.099 0.000 1.016 96 V CA -0.572 61.674 62.300 -0.091 0.000 0.840 96 V CB 1.589 33.345 31.823 -0.112 0.000 0.994 96 V HN 0.963 nan 8.190 nan 0.000 0.431 97 E N 3.733 123.876 120.200 -0.095 0.000 2.283 97 E HA 0.624 4.974 4.350 -0.000 0.000 0.278 97 E C -1.473 175.038 176.600 -0.149 0.000 1.027 97 E CA -0.333 56.000 56.400 -0.111 0.000 0.843 97 E CB 1.757 31.431 29.700 -0.043 0.000 1.062 97 E HN 0.483 nan 8.360 nan 0.000 0.401 98 V N 4.975 124.721 119.914 -0.280 0.000 2.709 98 V HA 0.370 4.490 4.120 -0.000 0.000 0.308 98 V C -0.827 174.934 176.094 -0.556 0.000 1.062 98 V CA -0.774 61.321 62.300 -0.343 0.000 0.901 98 V CB 2.034 33.573 31.823 -0.474 0.000 1.003 98 V HN 0.723 nan 8.190 nan 0.000 0.425 99 H N 4.044 122.993 119.070 -0.202 0.000 2.806 99 H HA 0.425 4.981 4.556 -0.000 0.000 0.367 99 H C -0.140 175.108 175.328 -0.132 0.000 1.136 99 H CA -0.555 55.404 56.048 -0.148 0.000 1.178 99 H CB 2.782 32.483 29.762 -0.102 0.000 1.718 99 H HN 0.405 nan 8.280 nan 0.000 0.540 100 L N 1.396 122.639 121.223 0.034 0.000 2.127 100 L HA -0.043 4.297 4.340 -0.000 0.000 0.203 100 L C 1.378 178.292 176.870 0.073 0.000 1.080 100 L CA 0.892 55.755 54.840 0.040 0.000 0.768 100 L CB -0.077 42.047 42.059 0.108 0.000 0.924 100 L HN 0.516 nan 8.230 nan 0.000 0.444 101 S N -0.745 115.030 115.700 0.124 0.000 2.645 101 S HA 0.142 4.612 4.470 -0.000 0.000 0.266 101 S C 0.290 174.862 174.600 -0.046 0.000 1.258 101 S CA -0.686 57.531 58.200 0.028 0.000 0.990 101 S CB 0.586 63.799 63.200 0.022 0.000 0.967 101 S HN 0.204 nan 8.310 nan 0.000 0.556 102 N N 1.259 119.903 118.700 -0.092 0.000 2.508 102 N HA 0.157 4.897 4.740 -0.000 0.000 0.253 102 N C 0.933 176.312 175.510 -0.217 0.000 1.145 102 N CA -0.309 52.666 53.050 -0.125 0.000 0.973 102 N CB -0.556 37.891 38.487 -0.067 0.000 1.305 102 N HN 0.706 nan 8.380 nan 0.000 0.506 103 L N 2.829 123.826 121.223 -0.377 0.000 2.043 103 L HA -0.248 4.092 4.340 -0.000 0.000 0.212 103 L C 1.291 177.897 176.870 -0.439 0.000 1.075 103 L CA 1.388 55.962 54.840 -0.443 0.000 0.752 103 L CB -0.613 41.083 42.059 -0.605 0.000 0.891 103 L HN 0.568 nan 8.230 nan 0.000 0.432 104 Y N -0.035 120.087 120.300 -0.296 0.000 2.384 104 Y HA -0.181 4.369 4.550 -0.000 0.000 0.289 104 Y C 2.438 178.101 175.900 -0.394 0.000 1.152 104 Y CA 0.484 58.247 58.100 -0.562 0.000 1.258 104 Y CB -0.401 37.823 38.460 -0.392 0.000 0.979 104 Y HN 0.176 nan 8.280 nan 0.000 0.549 105 A N -0.284 122.472 122.820 -0.107 0.000 2.275 105 A HA 0.200 4.520 4.320 -0.000 0.000 0.212 105 A C 1.121 178.686 177.584 -0.032 0.000 1.201 105 A CA -0.134 51.870 52.037 -0.054 0.000 0.843 105 A CB -0.074 18.890 19.000 -0.060 0.000 0.873 105 A HN 0.263 nan 8.150 nan 0.000 0.492 106 R N -0.343 120.144 120.500 -0.022 0.000 3.067 106 R HA 0.453 4.793 4.340 -0.000 0.000 0.222 106 R C -0.716 175.553 176.300 -0.051 0.000 1.551 106 R CA -0.975 55.091 56.100 -0.056 0.000 1.034 106 R CB 0.144 30.366 30.300 -0.130 0.000 1.889 106 R HN 0.216 nan 8.270 nan 0.000 0.526 107 E N 1.566 121.630 120.200 -0.227 0.000 2.481 107 E HA -0.130 4.220 4.350 -0.000 0.000 0.263 107 E C 0.547 176.778 176.600 -0.615 0.000 0.992 107 E CA 0.325 56.515 56.400 -0.350 0.000 0.938 107 E CB 0.379 29.842 29.700 -0.395 0.000 0.933 107 E HN 0.494 nan 8.360 nan 0.000 0.453 108 E N 1.872 121.725 120.200 -0.578 0.000 2.114 108 E HA -0.291 4.059 4.350 -0.000 0.000 0.199 108 E C 1.541 177.759 176.600 -0.636 0.000 1.008 108 E CA 1.714 57.633 56.400 -0.802 0.000 0.810 108 E CB -0.173 29.315 29.700 -0.353 0.000 0.739 108 E HN 0.706 nan 8.360 nan 0.000 0.456 109 F N 0.160 119.901 119.950 -0.348 0.000 2.333 109 F HA -0.024 4.503 4.527 -0.000 0.000 0.300 109 F C 1.698 177.195 175.800 -0.504 0.000 1.083 109 F CA 0.752 58.573 58.000 -0.299 0.000 1.395 109 F CB -0.320 38.561 39.000 -0.197 0.000 1.056 109 F HN -0.156 nan 8.300 nan 0.000 0.529 110 R N -0.165 119.680 120.500 -1.091 0.000 2.313 110 R HA 0.074 4.414 4.340 -0.000 0.000 0.199 110 R C 0.957 177.027 176.300 -0.383 0.000 0.958 110 R CA 0.479 55.912 56.100 -1.112 0.000 1.047 110 R CB -0.708 29.121 30.300 -0.785 0.000 0.955 110 R HN 0.582 nan 8.270 nan 0.000 0.481 111 H N 0.221 119.105 119.070 -0.311 0.000 2.539 111 H HA 0.048 4.604 4.556 -0.000 0.000 0.267 111 H C 0.480 175.866 175.328 0.097 0.000 0.982 111 H CA -0.116 55.920 56.048 -0.020 0.000 1.146 111 H CB 0.458 30.254 29.762 0.057 0.000 1.382 111 H HN 0.096 nan 8.280 nan 0.000 0.577 112 Q N 1.187 121.090 119.800 0.171 0.000 2.305 112 Q HA 0.264 4.604 4.340 -0.000 0.000 0.271 112 Q C -1.504 174.648 176.000 0.254 0.000 1.046 112 Q CA -0.701 55.222 55.803 0.200 0.000 0.798 112 Q CB 2.526 31.358 28.738 0.156 0.000 1.286 112 Q HN 0.019 nan 8.270 nan 0.000 0.435 113 S N 1.865 117.670 115.700 0.175 0.000 2.462 113 S HA 0.388 4.858 4.470 -0.000 0.000 0.294 113 S C 0.792 175.428 174.600 0.060 0.000 1.144 113 S CA -0.170 58.096 58.200 0.109 0.000 1.088 113 S CB 0.923 64.169 63.200 0.075 0.000 1.009 113 S HN 0.634 nan 8.310 nan 0.000 0.484 114 V N 4.179 124.082 119.914 -0.018 0.000 3.623 114 V HA 0.299 4.419 4.120 -0.000 0.000 0.271 114 V C 1.234 177.330 176.094 0.004 0.000 1.248 114 V CA 0.702 62.978 62.300 -0.041 0.000 1.156 114 V CB -0.877 30.728 31.823 -0.364 0.000 0.870 114 V HN 0.863 nan 8.190 nan 0.000 0.453 115 I N 0.863 121.426 120.570 -0.010 0.000 3.035 115 I HA 0.195 4.365 4.170 -0.000 0.000 0.271 115 I C 2.737 178.869 176.117 0.025 0.000 1.190 115 I CA 0.981 62.282 61.300 0.003 0.000 1.472 115 I CB -0.284 37.700 38.000 -0.027 0.000 1.116 115 I HN 0.286 nan 8.210 nan 0.000 0.443 116 A N 1.775 124.615 122.820 0.034 0.000 1.969 116 A HA -0.048 4.272 4.320 -0.000 0.000 0.218 116 A C -0.058 177.546 177.584 0.035 0.000 1.169 116 A CA 1.332 53.389 52.037 0.033 0.000 0.635 116 A CB -1.722 17.305 19.000 0.046 0.000 0.810 116 A HN 0.244 nan 8.150 nan 0.000 0.445 117 P HA -0.113 nan 4.420 nan 0.000 0.221 117 P C 1.200 178.525 177.300 0.042 0.000 1.145 117 P CA 1.778 64.907 63.100 0.048 0.000 0.795 117 P CB -0.055 31.685 31.700 0.067 0.000 0.775 118 V N -6.107 113.833 119.914 0.043 0.000 3.528 118 V HA 0.555 4.675 4.120 -0.000 0.000 0.294 118 V C 0.756 176.869 176.094 0.033 0.000 1.404 118 V CA -0.009 62.316 62.300 0.041 0.000 1.065 118 V CB -0.669 31.185 31.823 0.051 0.000 0.904 118 V HN -0.075 nan 8.190 nan 0.000 0.435 119 A N 0.614 123.448 122.820 0.022 0.000 2.242 119 A HA 0.617 4.937 4.320 -0.000 0.000 0.304 119 A C 1.283 178.869 177.584 0.004 0.000 1.100 119 A CA -0.453 51.590 52.037 0.011 0.000 0.860 119 A CB 0.719 19.717 19.000 -0.005 0.000 1.168 119 A HN 0.107 nan 8.150 nan 0.000 0.503 120 K N -0.363 120.035 120.400 -0.004 0.000 2.103 120 K HA 0.106 4.426 4.320 -0.000 0.000 0.204 120 K C 0.940 177.483 176.600 -0.095 0.000 1.052 120 K CA 1.397 57.678 56.287 -0.010 0.000 0.945 120 K CB -0.174 32.355 32.500 0.047 0.000 0.722 120 K HN 0.936 nan 8.250 nan 0.000 0.443 121 G N -0.436 108.286 108.800 -0.131 0.000 2.340 121 G HA2 0.264 4.224 3.960 -0.000 0.000 0.299 121 G HA3 0.264 4.224 3.960 -0.000 0.000 0.299 121 G C -1.889 172.939 174.900 -0.121 0.000 1.291 121 G CA -0.613 44.399 45.100 -0.148 0.000 0.841 121 G HN 0.043 nan 8.290 nan 0.000 0.500 122 Q N -0.987 118.753 119.800 -0.100 0.000 2.418 122 Q HA 0.690 5.030 4.340 -0.000 0.000 0.282 122 Q C -1.823 174.148 176.000 -0.049 0.000 1.044 122 Q CA -0.807 54.964 55.803 -0.054 0.000 0.813 122 Q CB 2.483 31.233 28.738 0.019 0.000 1.428 122 Q HN 0.553 nan 8.270 nan 0.000 0.402 123 I N 2.661 123.204 120.570 -0.045 0.000 2.447 123 I HA 0.509 4.679 4.170 -0.000 0.000 0.287 123 I C -1.030 175.082 176.117 -0.009 0.000 1.023 123 I CA -0.912 60.364 61.300 -0.040 0.000 1.083 123 I CB 2.070 40.020 38.000 -0.084 0.000 1.245 123 I HN 0.330 nan 8.210 nan 0.000 0.434 124 V N 4.492 124.420 119.914 0.023 0.000 2.709 124 V HA 0.658 4.778 4.120 -0.000 0.000 0.308 124 V C 0.720 176.814 176.094 -0.000 0.000 1.062 124 V CA 0.175 62.482 62.300 0.011 0.000 0.901 124 V CB 1.747 33.563 31.823 -0.010 0.000 1.003 124 V HN 1.015 nan 8.190 nan 0.000 0.425 125 G N 3.835 112.624 108.800 -0.018 0.000 2.179 125 G HA2 -0.208 3.752 3.960 -0.000 0.000 0.260 125 G HA3 -0.208 3.752 3.960 -0.000 0.000 0.260 125 G C 0.363 175.260 174.900 -0.006 0.000 0.977 125 G CA 0.402 45.493 45.100 -0.015 0.000 0.641 125 G HN 0.669 nan 8.290 nan 0.000 0.533 126 L N 1.002 122.220 121.223 -0.008 0.000 2.783 126 L HA 0.464 4.804 4.340 -0.000 0.000 0.236 126 L C 1.750 178.622 176.870 0.002 0.000 1.225 126 L CA 0.123 54.961 54.840 -0.003 0.000 1.026 126 L CB -0.657 41.398 42.059 -0.006 0.000 1.314 126 L HN 0.886 nan 8.230 nan 0.000 0.489 127 G N 0.768 109.574 108.800 0.010 0.000 2.641 127 G HA2 -0.351 3.609 3.960 -0.000 0.000 0.254 127 G HA3 -0.351 3.609 3.960 -0.000 0.000 0.254 127 G C 0.856 175.779 174.900 0.038 0.000 1.315 127 G CA 0.023 45.145 45.100 0.035 0.000 0.907 127 G HN 0.316 nan 8.290 nan 0.000 0.572 128 A N -1.065 121.813 122.820 0.097 0.000 2.125 128 A HA 0.085 4.405 4.320 -0.000 0.000 0.219 128 A C 2.094 179.777 177.584 0.165 0.000 1.156 128 A CA 2.456 54.605 52.037 0.187 0.000 0.671 128 A CB -0.424 18.684 19.000 0.180 0.000 0.794 128 A HN 1.255 nan 8.150 nan 0.000 0.459 129 E N 0.274 120.526 120.200 0.086 0.000 2.265 129 E HA -0.070 4.280 4.350 -0.000 0.000 0.196 129 E C 1.869 178.490 176.600 0.034 0.000 0.996 129 E CA 1.240 57.679 56.400 0.066 0.000 0.832 129 E CB -0.704 29.027 29.700 0.052 0.000 0.756 129 E HN 0.442 nan 8.360 nan 0.000 0.491 130 G N -0.575 108.212 108.800 -0.022 0.000 2.442 130 G HA2 -0.305 3.655 3.960 -0.000 0.000 0.219 130 G HA3 -0.305 3.655 3.960 -0.000 0.000 0.219 130 G C 1.204 176.034 174.900 -0.117 0.000 1.141 130 G CA 1.088 46.126 45.100 -0.104 0.000 0.763 130 G HN 0.384 nan 8.290 nan 0.000 0.554 131 Y N 0.975 121.243 120.300 -0.054 0.000 2.128 131 Y HA -0.132 4.418 4.550 -0.000 0.000 0.284 131 Y C 3.010 178.830 175.900 -0.133 0.000 1.154 131 Y CA 1.749 59.802 58.100 -0.078 0.000 1.149 131 Y CB -0.026 38.407 38.460 -0.045 0.000 0.976 131 Y HN 0.112 nan 8.280 nan 0.000 0.505 132 K N 0.110 120.513 120.400 0.005 0.000 2.026 132 K HA -0.184 4.136 4.320 -0.000 0.000 0.208 132 K C 1.970 178.516 176.600 -0.090 0.000 1.048 132 K CA 1.631 57.800 56.287 -0.196 0.000 0.929 132 K CB -0.511 31.908 32.500 -0.135 0.000 0.713 132 K HN 0.309 nan 8.250 nan 0.000 0.439 133 L N 0.616 121.838 121.223 -0.003 0.000 2.042 133 L HA -0.208 4.132 4.340 -0.000 0.000 0.210 133 L C 2.651 179.540 176.870 0.032 0.000 1.076 133 L CA 1.228 56.090 54.840 0.037 0.000 0.749 133 L CB -0.681 41.391 42.059 0.023 0.000 0.893 133 L HN 0.228 nan 8.230 nan 0.000 0.432 134 A N -0.322 122.487 122.820 -0.019 0.000 1.898 134 A HA -0.121 4.199 4.320 -0.000 0.000 0.216 134 A C 2.355 179.914 177.584 -0.041 0.000 1.181 134 A CA 1.554 53.576 52.037 -0.025 0.000 0.620 134 A CB -0.761 18.192 19.000 -0.077 0.000 0.819 134 A HN 0.177 nan 8.150 nan 0.000 0.442 135 V N 0.193 120.051 119.914 -0.094 0.000 2.287 135 V HA -0.301 3.819 4.120 -0.000 0.000 0.248 135 V C 2.644 178.734 176.094 -0.005 0.000 1.053 135 V CA 2.330 64.541 62.300 -0.147 0.000 1.027 135 V CB -0.839 30.897 31.823 -0.144 0.000 0.646 135 V HN 0.536 nan 8.190 nan 0.000 0.447 136 R N -1.162 119.405 120.500 0.112 0.000 2.105 136 R HA -0.221 4.119 4.340 -0.000 0.000 0.239 136 R C 2.325 178.694 176.300 0.116 0.000 1.135 136 R CA 2.107 58.322 56.100 0.191 0.000 0.967 136 R CB -0.601 29.831 30.300 0.218 0.000 0.861 136 R HN 0.667 nan 8.270 nan 0.000 0.442 137 Y N 1.341 121.638 120.300 -0.006 0.000 2.128 137 Y HA -0.237 4.313 4.550 -0.000 0.000 0.284 137 Y C 1.911 177.784 175.900 -0.045 0.000 1.154 137 Y CA 1.314 59.401 58.100 -0.022 0.000 1.149 137 Y CB -0.282 38.151 38.460 -0.045 0.000 0.976 137 Y HN -0.088 nan 8.280 nan 0.000 0.505 138 L N 0.335 121.456 121.223 -0.169 0.000 2.079 138 L HA -0.253 4.087 4.340 -0.000 0.000 0.210 138 L C 2.356 179.132 176.870 -0.156 0.000 1.081 138 L CA 1.625 56.261 54.840 -0.341 0.000 0.752 138 L CB -1.280 40.344 42.059 -0.724 0.000 0.896 138 L HN 0.393 nan 8.230 nan 0.000 0.433 139 L N -1.277 119.949 121.223 0.004 0.000 2.093 139 L HA -0.173 4.167 4.340 -0.000 0.000 0.208 139 L C 2.576 179.448 176.870 0.004 0.000 1.085 139 L CA 1.358 56.268 54.840 0.117 0.000 0.755 139 L CB -0.772 41.392 42.059 0.174 0.000 0.904 139 L HN 0.406 nan 8.230 nan 0.000 0.435 140 S N -1.319 114.327 115.700 -0.090 0.000 2.447 140 S HA -0.081 4.389 4.470 -0.000 0.000 0.233 140 S C 1.209 175.698 174.600 -0.184 0.000 1.006 140 S CA 0.396 58.526 58.200 -0.116 0.000 0.957 140 S CB -0.041 63.081 63.200 -0.129 0.000 0.773 140 S HN 0.301 nan 8.310 nan 0.000 0.507 141 Q N 0.000 119.627 119.800 -0.288 0.000 2.315 141 Q HA 0.000 4.340 4.340 -0.000 0.000 0.214 141 Q CA 0.000 55.664 55.803 -0.232 0.000 1.022 141 Q CB 0.000 28.505 28.738 -0.388 0.000 1.108 141 Q HN 0.000 nan 8.270 nan 0.000 0.481