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 1vhb_1_A DATA FIRST_RESID 2 DATA SEQUENCE LDQQTINIIK ATVPVLKEHG VTITTTFYKN LFAKHPEVRP LFXXXXXXXX DATA SEQUENCE XQPKALAMTV LAAAQNIENL PAILPAVKKI AVKHCQAGVA AAHYPIVGQE DATA SEQUENCE LLGAIKEVLG DAATDDILDA WGKAYGVIAD VFIQVEADLY AQAV VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 L HA 0.000 nan 4.340 nan 0.000 0.249 2 L C 0.000 176.848 176.870 -0.036 0.000 1.165 2 L CA 0.000 54.818 54.840 -0.036 0.000 0.813 2 L CB 0.000 42.043 42.059 -0.026 0.000 0.961 3 D N 1.059 121.436 120.400 -0.038 0.000 2.312 3 D HA 0.141 4.781 4.640 -0.001 0.000 0.248 3 D C 0.332 176.606 176.300 -0.044 0.000 1.086 3 D CA -0.297 53.682 54.000 -0.035 0.000 0.948 3 D CB 1.361 42.144 40.800 -0.028 0.000 1.162 3 D HN 0.297 nan 8.370 nan 0.000 0.446 4 Q N -0.205 119.574 119.800 -0.035 0.000 2.096 4 Q HA -0.226 4.113 4.340 -0.001 0.000 0.204 4 Q C 1.702 177.677 176.000 -0.042 0.000 0.982 4 Q CA 1.228 57.009 55.803 -0.037 0.000 0.850 4 Q CB -0.188 28.533 28.738 -0.029 0.000 0.901 4 Q HN 0.471 nan 8.270 nan 0.000 0.422 5 Q N 0.480 120.258 119.800 -0.038 0.000 2.124 5 Q HA -0.093 4.246 4.340 -0.001 0.000 0.202 5 Q C 2.013 177.976 176.000 -0.061 0.000 0.977 5 Q CA 1.622 57.402 55.803 -0.039 0.000 0.850 5 Q CB -0.502 28.220 28.738 -0.027 0.000 0.901 5 Q HN 0.351 nan 8.270 nan 0.000 0.429 6 T N 1.233 115.741 114.554 -0.076 0.000 2.674 6 T HA -0.091 4.258 4.350 -0.001 0.000 0.265 6 T C 1.912 176.515 174.700 -0.162 0.000 1.039 6 T CA 1.386 63.414 62.100 -0.120 0.000 1.150 6 T CB -0.260 68.542 68.868 -0.110 0.000 0.864 6 T HN 0.258 nan 8.240 nan 0.000 0.427 7 I N 1.485 121.980 120.570 -0.125 0.000 2.208 7 I HA -0.247 3.923 4.170 -0.001 0.000 0.245 7 I C 2.300 178.352 176.117 -0.107 0.000 1.097 7 I CA 1.485 62.710 61.300 -0.125 0.000 1.363 7 I CB -0.646 37.304 38.000 -0.084 0.000 1.051 7 I HN 0.396 nan 8.210 nan 0.000 0.413 8 N N 1.028 119.683 118.700 -0.075 0.000 2.069 8 N HA -0.174 4.566 4.740 -0.001 0.000 0.191 8 N C 1.975 177.453 175.510 -0.052 0.000 1.031 8 N CA 1.187 54.207 53.050 -0.049 0.000 0.852 8 N CB -0.086 38.382 38.487 -0.032 0.000 1.018 8 N HN 0.298 nan 8.380 nan 0.000 0.423 9 I N 1.047 121.570 120.570 -0.077 0.000 2.286 9 I HA -0.214 3.956 4.170 -0.001 0.000 0.248 9 I C 1.864 177.911 176.117 -0.117 0.000 1.115 9 I CA 0.663 61.924 61.300 -0.066 0.000 1.392 9 I CB -0.210 37.742 38.000 -0.079 0.000 1.065 9 I HN 0.161 nan 8.210 nan 0.000 0.418 10 I N 1.204 121.611 120.570 -0.272 0.000 2.142 10 I HA -0.251 3.918 4.170 -0.001 0.000 0.240 10 I C 2.416 178.477 176.117 -0.094 0.000 1.078 10 I CA 1.680 62.730 61.300 -0.417 0.000 1.343 10 I CB -1.241 36.402 38.000 -0.595 0.000 1.046 10 I HN 0.233 nan 8.210 nan 0.000 0.405 11 K N 0.866 121.229 120.400 -0.062 0.000 2.152 11 K HA -0.123 4.197 4.320 -0.001 0.000 0.206 11 K C 2.148 178.778 176.600 0.049 0.000 1.048 11 K CA 1.534 57.824 56.287 0.006 0.000 0.933 11 K CB -0.193 32.301 32.500 -0.009 0.000 0.721 11 K HN 0.323 nan 8.250 nan 0.000 0.447 12 A N 0.999 123.849 122.820 0.050 0.000 1.929 12 A HA -0.112 4.208 4.320 -0.001 0.000 0.216 12 A C 2.203 179.857 177.584 0.116 0.000 1.176 12 A CA 1.878 53.957 52.037 0.070 0.000 0.628 12 A CB -0.568 18.463 19.000 0.052 0.000 0.816 12 A HN 0.446 nan 8.150 nan 0.000 0.444 13 T N -3.117 111.551 114.554 0.191 0.000 3.037 13 T HA 0.065 4.414 4.350 -0.001 0.000 0.252 13 T C 1.624 176.494 174.700 0.284 0.000 1.073 13 T CA 0.877 63.132 62.100 0.258 0.000 1.091 13 T CB -0.564 68.533 68.868 0.381 0.000 0.935 13 T HN 0.124 nan 8.240 nan 0.000 0.488 14 V N 2.335 122.472 119.914 0.373 0.000 2.278 14 V HA -0.120 4.000 4.120 -0.001 0.000 0.251 14 V C -0.150 176.029 176.094 0.142 0.000 1.062 14 V CA 1.760 64.243 62.300 0.306 0.000 1.038 14 V CB -2.269 29.722 31.823 0.279 0.000 0.646 14 V HN 0.385 nan 8.190 nan 0.000 0.447 15 P HA -0.091 nan 4.420 nan 0.000 0.216 15 P C 1.911 179.246 177.300 0.057 0.000 1.150 15 P CA 1.347 64.490 63.100 0.070 0.000 0.837 15 P CB -0.156 31.582 31.700 0.063 0.000 0.786 16 V N -0.794 119.169 119.914 0.082 0.000 2.427 16 V HA -0.194 3.925 4.120 -0.001 0.000 0.248 16 V C 2.402 178.564 176.094 0.113 0.000 1.051 16 V CA 1.507 63.865 62.300 0.096 0.000 1.048 16 V CB -1.279 30.606 31.823 0.104 0.000 0.666 16 V HN 0.071 nan 8.190 nan 0.000 0.456 17 L N -0.409 120.844 121.223 0.050 0.000 2.027 17 L HA -0.142 4.198 4.340 -0.001 0.000 0.206 17 L C 2.665 179.535 176.870 -0.001 0.000 1.074 17 L CA 1.594 56.425 54.840 -0.015 0.000 0.745 17 L CB -0.720 41.230 42.059 -0.181 0.000 0.898 17 L HN 0.251 nan 8.230 nan 0.000 0.433 18 K N 0.290 120.688 120.400 -0.003 0.000 2.113 18 K HA -0.234 4.086 4.320 -0.001 0.000 0.208 18 K C 1.922 178.492 176.600 -0.050 0.000 1.047 18 K CA 1.516 57.794 56.287 -0.015 0.000 0.928 18 K CB -0.193 32.310 32.500 0.005 0.000 0.716 18 K HN 0.411 nan 8.250 nan 0.000 0.446 19 E N -0.113 120.038 120.200 -0.082 0.000 2.204 19 E HA -0.160 4.190 4.350 -0.001 0.000 0.195 19 E C 0.593 176.928 176.600 -0.440 0.000 0.990 19 E CA 1.033 57.294 56.400 -0.233 0.000 0.821 19 E CB -0.005 29.534 29.700 -0.268 0.000 0.750 19 E HN 0.455 nan 8.360 nan 0.000 0.477 20 H N -1.393 117.659 119.070 -0.031 0.000 2.488 20 H HA 0.203 4.759 4.556 -0.001 0.000 0.294 20 H C 1.418 176.723 175.328 -0.039 0.000 1.088 20 H CA 0.090 56.117 56.048 -0.034 0.000 1.086 20 H CB 0.546 30.283 29.762 -0.043 0.000 1.569 20 H HN 0.156 nan 8.280 nan 0.000 0.548 21 G N 0.329 109.128 108.800 -0.001 0.000 2.513 21 G HA2 -0.325 3.635 3.960 -0.001 0.000 0.219 21 G HA3 -0.325 3.635 3.960 -0.001 0.000 0.219 21 G C 1.834 176.743 174.900 0.014 0.000 1.160 21 G CA 1.333 46.430 45.100 -0.004 0.000 0.767 21 G HN 0.426 nan 8.290 nan 0.000 0.571 22 V N 0.819 120.744 119.914 0.019 0.000 2.392 22 V HA -0.193 3.927 4.120 -0.001 0.000 0.249 22 V C 3.008 179.127 176.094 0.043 0.000 1.059 22 V CA 3.095 65.413 62.300 0.031 0.000 1.051 22 V CB -0.725 31.112 31.823 0.023 0.000 0.658 22 V HN 0.463 nan 8.190 nan 0.000 0.455 23 T N 0.333 114.918 114.554 0.051 0.000 2.777 23 T HA -0.066 4.284 4.350 -0.001 0.000 0.266 23 T C 1.774 176.489 174.700 0.026 0.000 1.040 23 T CA 1.919 64.045 62.100 0.043 0.000 1.141 23 T CB -0.263 68.637 68.868 0.054 0.000 0.868 23 T HN 0.467 nan 8.240 nan 0.000 0.444 24 I N 1.172 121.749 120.570 0.013 0.000 2.179 24 I HA -0.205 3.964 4.170 -0.001 0.000 0.242 24 I C 2.751 178.874 176.117 0.011 0.000 1.088 24 I CA 1.200 62.485 61.300 -0.024 0.000 1.357 24 I CB -0.641 37.311 38.000 -0.079 0.000 1.051 24 I HN 0.250 nan 8.210 nan 0.000 0.409 25 T N 0.102 114.673 114.554 0.029 0.000 2.674 25 T HA -0.193 4.157 4.350 -0.001 0.000 0.265 25 T C 1.950 176.769 174.700 0.198 0.000 1.039 25 T CA 2.305 64.467 62.100 0.104 0.000 1.150 25 T CB -0.534 68.404 68.868 0.117 0.000 0.864 25 T HN 0.569 nan 8.240 nan 0.000 0.427 26 T N 0.305 114.937 114.554 0.130 0.000 2.777 26 T HA -0.114 4.235 4.350 -0.001 0.000 0.266 26 T C 2.119 176.859 174.700 0.065 0.000 1.040 26 T CA 1.706 63.873 62.100 0.112 0.000 1.141 26 T CB -1.063 67.843 68.868 0.063 0.000 0.868 26 T HN 0.283 nan 8.240 nan 0.000 0.444 27 T N 1.569 116.146 114.554 0.039 0.000 2.777 27 T HA 0.041 4.391 4.350 -0.001 0.000 0.266 27 T C 1.347 176.024 174.700 -0.038 0.000 1.040 27 T CA 1.266 63.364 62.100 -0.003 0.000 1.141 27 T CB -0.629 68.235 68.868 -0.007 0.000 0.868 27 T HN 0.446 nan 8.240 nan 0.000 0.444 28 F N 1.087 120.929 119.950 -0.181 0.000 2.069 28 F HA -0.196 4.331 4.527 -0.001 0.000 0.298 28 F C 2.005 177.557 175.800 -0.413 0.000 1.113 28 F CA 1.242 59.058 58.000 -0.306 0.000 1.214 28 F CB -0.588 38.180 39.000 -0.387 0.000 0.978 28 F HN 0.121 nan 8.300 nan 0.000 0.474 29 Y N 0.590 120.613 120.300 -0.461 0.000 2.181 29 Y HA -0.190 4.360 4.550 -0.001 0.000 0.288 29 Y C 2.494 178.010 175.900 -0.639 0.000 1.146 29 Y CA 1.907 59.548 58.100 -0.765 0.000 1.164 29 Y CB -0.948 37.236 38.460 -0.459 0.000 0.982 29 Y HN 0.063 nan 8.280 nan 0.000 0.515 30 K N 0.739 121.036 120.400 -0.170 0.000 2.009 30 K HA -0.172 4.148 4.320 -0.001 0.000 0.210 30 K C 1.611 178.126 176.600 -0.142 0.000 1.049 30 K CA 2.026 58.257 56.287 -0.094 0.000 0.929 30 K CB -0.521 31.951 32.500 -0.048 0.000 0.714 30 K HN 0.152 nan 8.250 nan 0.000 0.440 31 N N 0.446 119.023 118.700 -0.203 0.000 2.188 31 N HA -0.126 4.614 4.740 -0.001 0.000 0.184 31 N C 1.617 177.009 175.510 -0.195 0.000 1.018 31 N CA 1.122 54.068 53.050 -0.173 0.000 0.858 31 N CB -0.416 37.979 38.487 -0.153 0.000 0.989 31 N HN 0.180 nan 8.380 nan 0.000 0.426 32 L N 0.329 121.282 121.223 -0.450 0.000 1.970 32 L HA -0.096 4.243 4.340 -0.001 0.000 0.212 32 L C 1.773 178.603 176.870 -0.067 0.000 1.071 32 L CA 1.682 56.270 54.840 -0.419 0.000 0.751 32 L CB -0.787 40.623 42.059 -1.080 0.000 0.889 32 L HN -0.052 nan 8.230 nan 0.000 0.432 33 F N 0.021 119.876 119.950 -0.158 0.000 2.234 33 F HA -0.024 4.503 4.527 -0.001 0.000 0.299 33 F C 2.522 178.278 175.800 -0.074 0.000 1.087 33 F CA 0.662 58.603 58.000 -0.098 0.000 1.340 33 F CB -1.710 37.222 39.000 -0.113 0.000 1.031 33 F HN 0.241 nan 8.300 nan 0.000 0.500 34 A N 0.158 123.035 122.820 0.095 0.000 1.873 34 A HA -0.162 4.158 4.320 -0.001 0.000 0.215 34 A C 2.187 179.734 177.584 -0.062 0.000 1.186 34 A CA 1.418 53.460 52.037 0.008 0.000 0.616 34 A CB -0.528 18.458 19.000 -0.024 0.000 0.823 34 A HN 0.317 nan 8.150 nan 0.000 0.442 35 K N -0.904 119.410 120.400 -0.143 0.000 2.418 35 K HA 0.036 4.356 4.320 -0.001 0.000 0.195 35 K C -0.325 175.881 176.600 -0.656 0.000 1.035 35 K CA 0.633 56.679 56.287 -0.401 0.000 1.003 35 K CB 0.110 32.304 32.500 -0.510 0.000 0.793 35 K HN 0.594 nan 8.250 nan 0.000 0.494 36 H N -0.352 118.731 119.070 0.021 0.000 2.514 36 H HA 0.138 4.694 4.556 -0.001 0.000 0.226 36 H C -2.308 173.066 175.328 0.077 0.000 1.421 36 H CA -1.685 54.390 56.048 0.045 0.000 1.394 36 H CB 1.011 30.798 29.762 0.041 0.000 1.701 36 H HN -0.022 nan 8.280 nan 0.000 0.515 37 P HA -0.204 nan 4.420 nan 0.000 0.219 37 P C 1.697 179.043 177.300 0.076 0.000 1.146 37 P CA 1.182 64.322 63.100 0.066 0.000 0.808 37 P CB 0.383 32.094 31.700 0.019 0.000 0.779 38 E N 0.717 120.981 120.200 0.106 0.000 2.268 38 E HA -0.105 4.245 4.350 -0.001 0.000 0.195 38 E C 1.634 178.307 176.600 0.122 0.000 0.995 38 E CA 1.520 57.983 56.400 0.103 0.000 0.836 38 E CB -1.237 28.532 29.700 0.115 0.000 0.763 38 E HN 0.290 nan 8.360 nan 0.000 0.491 39 V N -1.246 118.767 119.914 0.166 0.000 3.406 39 V HA 0.098 4.218 4.120 -0.001 0.000 0.263 39 V C 2.229 178.470 176.094 0.244 0.000 1.172 39 V CA 0.553 62.959 62.300 0.177 0.000 1.140 39 V CB -0.636 31.310 31.823 0.204 0.000 0.784 39 V HN -0.024 nan 8.190 nan 0.000 0.467 40 R N 1.335 121.913 120.500 0.129 0.000 2.117 40 R HA -0.065 4.275 4.340 -0.001 0.000 0.243 40 R C -0.113 176.200 176.300 0.022 0.000 1.143 40 R CA 2.020 58.092 56.100 -0.048 0.000 0.968 40 R CB -1.960 28.201 30.300 -0.232 0.000 0.863 40 R HN 0.497 nan 8.270 nan 0.000 0.444 41 P HA -0.107 nan 4.420 nan 0.000 0.225 41 P C 0.885 178.197 177.300 0.019 0.000 1.148 41 P CA 1.065 64.175 63.100 0.017 0.000 0.779 41 P CB 0.019 31.728 31.700 0.016 0.000 0.780 42 L N -3.217 118.017 121.223 0.020 0.000 2.313 42 L HA 0.003 4.342 4.340 -0.001 0.000 0.214 42 L C 1.008 177.743 176.870 -0.225 0.000 1.119 42 L CA 0.658 55.410 54.840 -0.147 0.000 0.809 42 L CB -0.387 41.472 42.059 -0.333 0.000 0.933 42 L HN -0.045 nan 8.230 nan 0.000 0.449 54 P HA 0.044 nan 4.420 nan 0.000 0.267 54 P C 0.081 177.512 177.300 0.218 0.000 1.328 54 P CA -0.172 63.051 63.100 0.205 0.000 0.990 54 P CB 0.427 32.316 31.700 0.315 0.000 1.168 55 K N 2.208 122.676 120.400 0.112 0.000 2.281 55 K HA -0.106 4.214 4.320 -0.001 0.000 0.203 55 K C 1.483 178.189 176.600 0.177 0.000 1.046 55 K CA 1.152 57.527 56.287 0.148 0.000 0.938 55 K CB -0.509 32.034 32.500 0.071 0.000 0.737 55 K HN 0.408 nan 8.250 nan 0.000 0.458 56 A N 0.801 123.707 122.820 0.143 0.000 2.251 56 A HA 0.082 4.401 4.320 -0.001 0.000 0.209 56 A C 1.980 179.612 177.584 0.081 0.000 1.187 56 A CA -0.048 52.048 52.037 0.098 0.000 0.823 56 A CB -0.339 18.707 19.000 0.077 0.000 0.846 56 A HN 0.206 nan 8.150 nan 0.000 0.486 57 L N -0.331 120.969 121.223 0.129 0.000 1.978 57 L HA -0.278 4.062 4.340 -0.001 0.000 0.218 57 L C 2.790 179.577 176.870 -0.138 0.000 1.075 57 L CA 2.054 56.921 54.840 0.044 0.000 0.767 57 L CB -0.314 41.828 42.059 0.140 0.000 0.890 57 L HN 0.407 nan 8.230 nan 0.000 0.434 58 A N -0.951 121.702 122.820 -0.278 0.000 1.898 58 A HA -0.205 4.115 4.320 -0.001 0.000 0.216 58 A C 2.163 179.642 177.584 -0.174 0.000 1.181 58 A CA 1.783 53.589 52.037 -0.386 0.000 0.620 58 A CB -0.453 18.222 19.000 -0.543 0.000 0.819 58 A HN 0.497 nan 8.150 nan 0.000 0.442 59 M N -0.114 119.435 119.600 -0.085 0.000 2.213 59 M HA -0.091 4.388 4.480 -0.001 0.000 0.263 59 M C 2.074 178.377 176.300 0.006 0.000 1.062 59 M CA 1.859 57.141 55.300 -0.030 0.000 1.105 59 M CB -2.082 30.517 32.600 -0.002 0.000 1.385 59 M HN 0.407 nan 8.290 nan 0.000 0.417 60 T N 0.782 115.346 114.554 0.017 0.000 2.788 60 T HA -0.057 4.293 4.350 -0.001 0.000 0.268 60 T C 2.093 176.843 174.700 0.084 0.000 1.044 60 T CA 1.102 63.237 62.100 0.059 0.000 1.139 60 T CB -0.259 68.655 68.868 0.077 0.000 0.867 60 T HN 0.159 nan 8.240 nan 0.000 0.454 61 V N 1.594 121.539 119.914 0.052 0.000 2.343 61 V HA -0.108 4.011 4.120 -0.001 0.000 0.247 61 V C 2.466 178.655 176.094 0.158 0.000 1.051 61 V CA 1.364 63.732 62.300 0.112 0.000 1.036 61 V CB -0.680 31.205 31.823 0.103 0.000 0.654 61 V HN 0.461 nan 8.190 nan 0.000 0.451 62 L N 0.060 121.345 121.223 0.102 0.000 2.046 62 L HA -0.160 4.180 4.340 -0.001 0.000 0.208 62 L C 2.760 179.725 176.870 0.158 0.000 1.077 62 L CA 1.611 56.541 54.840 0.149 0.000 0.747 62 L CB -0.848 41.239 42.059 0.046 0.000 0.896 62 L HN 0.381 nan 8.230 nan 0.000 0.432 63 A N 0.091 122.975 122.820 0.106 0.000 1.902 63 A HA -0.151 4.169 4.320 -0.001 0.000 0.217 63 A C 2.524 180.168 177.584 0.100 0.000 1.181 63 A CA 1.701 53.792 52.037 0.091 0.000 0.623 63 A CB -0.607 18.436 19.000 0.072 0.000 0.818 63 A HN 0.405 nan 8.150 nan 0.000 0.443 64 A N -0.205 122.689 122.820 0.122 0.000 1.930 64 A HA 0.206 4.526 4.320 -0.001 0.000 0.217 64 A C 2.477 180.121 177.584 0.101 0.000 1.175 64 A CA 1.897 54.003 52.037 0.115 0.000 0.627 64 A CB -0.930 18.166 19.000 0.159 0.000 0.815 64 A HN 1.020 nan 8.150 nan 0.000 0.443 65 A N 0.421 123.328 122.820 0.144 0.000 1.902 65 A HA -0.238 4.082 4.320 -0.001 0.000 0.217 65 A C 2.207 179.827 177.584 0.061 0.000 1.181 65 A CA 1.812 53.916 52.037 0.112 0.000 0.623 65 A CB -0.710 18.449 19.000 0.265 0.000 0.818 65 A HN 0.791 nan 8.150 nan 0.000 0.443 66 Q N -0.725 119.135 119.800 0.100 0.000 2.364 66 Q HA -0.098 4.241 4.340 -0.001 0.000 0.207 66 Q C 0.348 176.367 176.000 0.032 0.000 0.970 66 Q CA 1.679 57.521 55.803 0.065 0.000 0.888 66 Q CB -0.392 28.395 28.738 0.082 0.000 0.951 66 Q HN 0.616 nan 8.270 nan 0.000 0.469 67 N N -0.034 118.685 118.700 0.032 0.000 2.320 67 N HA 0.131 4.870 4.740 -0.001 0.000 0.237 67 N C 0.412 175.924 175.510 0.002 0.000 1.129 67 N CA -0.169 52.890 53.050 0.015 0.000 0.854 67 N CB 0.472 38.971 38.487 0.019 0.000 1.083 67 N HN 0.170 nan 8.380 nan 0.000 0.504 68 I N 0.986 121.553 120.570 -0.006 0.000 2.423 68 I HA -0.207 3.962 4.170 -0.001 0.000 0.254 68 I C 1.559 177.660 176.117 -0.027 0.000 1.151 68 I CA 1.597 62.885 61.300 -0.021 0.000 1.421 68 I CB 0.110 38.081 38.000 -0.049 0.000 1.079 68 I HN 0.229 nan 8.210 nan 0.000 0.431 69 E N -0.487 119.698 120.200 -0.025 0.000 2.427 69 E HA -0.065 4.284 4.350 -0.001 0.000 0.196 69 E C 0.804 177.391 176.600 -0.021 0.000 1.028 69 E CA 0.344 56.729 56.400 -0.025 0.000 0.864 69 E CB -0.096 29.590 29.700 -0.023 0.000 0.813 69 E HN 0.499 nan 8.360 nan 0.000 0.514 70 N N 0.489 119.179 118.700 -0.018 0.000 2.679 70 N HA 0.120 4.860 4.740 -0.001 0.000 0.302 70 N C 0.671 176.168 175.510 -0.021 0.000 1.941 70 N CA -0.077 52.962 53.050 -0.018 0.000 0.875 70 N CB 0.376 38.855 38.487 -0.014 0.000 1.278 70 N HN 0.011 nan 8.380 nan 0.000 0.490 71 L N 0.417 121.624 121.223 -0.026 0.000 2.081 71 L HA -0.100 4.240 4.340 -0.001 0.000 0.212 71 L C -0.796 176.046 176.870 -0.046 0.000 1.080 71 L CA 1.450 56.270 54.840 -0.034 0.000 0.754 71 L CB -1.231 40.803 42.059 -0.041 0.000 0.893 71 L HN 0.302 nan 8.230 nan 0.000 0.433 72 P HA -0.196 nan 4.420 nan 0.000 0.218 72 P C 1.404 178.677 177.300 -0.044 0.000 1.148 72 P CA 1.684 64.755 63.100 -0.049 0.000 0.822 72 P CB -0.016 31.660 31.700 -0.039 0.000 0.784 73 A N -0.118 122.683 122.820 -0.033 0.000 2.070 73 A HA -0.128 4.192 4.320 -0.001 0.000 0.220 73 A C 1.894 179.462 177.584 -0.027 0.000 1.159 73 A CA 1.213 53.235 52.037 -0.026 0.000 0.656 73 A CB -1.422 17.568 19.000 -0.016 0.000 0.800 73 A HN 0.400 nan 8.150 nan 0.000 0.453 74 I N -3.923 116.626 120.570 -0.035 0.000 3.875 74 I HA 0.190 4.359 4.170 -0.001 0.000 0.329 74 I C 1.406 177.482 176.117 -0.069 0.000 1.295 74 I CA 0.031 61.310 61.300 -0.035 0.000 1.129 74 I CB -0.104 37.887 38.000 -0.015 0.000 1.008 74 I HN 0.089 nan 8.210 nan 0.000 0.413 75 L N 1.501 122.675 121.223 -0.081 0.000 2.013 75 L HA -0.121 4.218 4.340 -0.001 0.000 0.212 75 L C -0.039 176.773 176.870 -0.096 0.000 1.073 75 L CA 1.994 56.770 54.840 -0.107 0.000 0.753 75 L CB -1.964 40.041 42.059 -0.091 0.000 0.890 75 L HN 0.302 nan 8.230 nan 0.000 0.432 76 P HA -0.179 nan 4.420 nan 0.000 0.216 76 P C 1.385 178.655 177.300 -0.049 0.000 1.150 76 P CA 1.796 64.866 63.100 -0.050 0.000 0.837 76 P CB -0.004 31.677 31.700 -0.033 0.000 0.786 77 A N -0.694 122.100 122.820 -0.043 0.000 1.872 77 A HA -0.118 4.202 4.320 -0.001 0.000 0.214 77 A C 2.351 179.907 177.584 -0.046 0.000 1.187 77 A CA 1.515 53.538 52.037 -0.023 0.000 0.614 77 A CB -1.625 17.380 19.000 0.008 0.000 0.826 77 A HN 0.001 nan 8.150 nan 0.000 0.442 78 V N 0.793 120.632 119.914 -0.125 0.000 2.324 78 V HA -0.294 3.826 4.120 -0.001 0.000 0.250 78 V C 2.653 178.608 176.094 -0.232 0.000 1.060 78 V CA 2.601 64.714 62.300 -0.311 0.000 1.042 78 V CB -0.652 30.846 31.823 -0.543 0.000 0.650 78 V HN 0.719 nan 8.190 nan 0.000 0.450 79 K N 1.003 121.306 120.400 -0.162 0.000 2.057 79 K HA -0.199 4.121 4.320 -0.001 0.000 0.206 79 K C 2.016 178.571 176.600 -0.076 0.000 1.050 79 K CA 1.819 58.036 56.287 -0.115 0.000 0.935 79 K CB -0.432 32.012 32.500 -0.093 0.000 0.715 79 K HN 0.262 nan 8.250 nan 0.000 0.439 80 K N 0.399 120.765 120.400 -0.056 0.000 2.057 80 K HA 0.056 4.375 4.320 -0.001 0.000 0.207 80 K C 1.934 178.508 176.600 -0.044 0.000 1.049 80 K CA 1.639 57.904 56.287 -0.037 0.000 0.931 80 K CB -0.252 32.235 32.500 -0.021 0.000 0.714 80 K HN 0.248 nan 8.250 nan 0.000 0.440 81 I N 0.204 120.747 120.570 -0.044 0.000 2.179 81 I HA -0.281 3.888 4.170 -0.001 0.000 0.242 81 I C 2.254 178.250 176.117 -0.202 0.000 1.088 81 I CA 1.199 62.433 61.300 -0.110 0.000 1.357 81 I CB -0.459 37.532 38.000 -0.015 0.000 1.051 81 I HN 0.189 nan 8.210 nan 0.000 0.409 82 A N 0.604 123.379 122.820 -0.074 0.000 1.927 82 A HA -0.207 4.112 4.320 -0.001 0.000 0.220 82 A C 2.439 180.015 177.584 -0.014 0.000 1.185 82 A CA 2.218 54.263 52.037 0.013 0.000 0.639 82 A CB -1.134 17.861 19.000 -0.008 0.000 0.820 82 A HN 0.273 nan 8.150 nan 0.000 0.451 83 V N -0.047 119.840 119.914 -0.044 0.000 2.407 83 V HA -0.251 3.869 4.120 -0.001 0.000 0.248 83 V C 2.431 178.517 176.094 -0.014 0.000 1.055 83 V CA 2.271 64.546 62.300 -0.042 0.000 1.049 83 V CB -0.595 31.207 31.823 -0.034 0.000 0.662 83 V HN 0.538 nan 8.190 nan 0.000 0.455 84 K N -0.973 119.422 120.400 -0.008 0.000 2.103 84 K HA -0.102 4.217 4.320 -0.001 0.000 0.204 84 K C 2.061 178.729 176.600 0.113 0.000 1.052 84 K CA 1.276 57.580 56.287 0.028 0.000 0.945 84 K CB -0.259 32.250 32.500 0.014 0.000 0.722 84 K HN 0.637 nan 8.250 nan 0.000 0.443 85 H N -0.425 118.657 119.070 0.020 0.000 2.353 85 H HA -0.117 4.439 4.556 -0.001 0.000 0.300 85 H C 2.289 177.618 175.328 0.002 0.000 1.090 85 H CA 1.010 57.074 56.048 0.026 0.000 1.327 85 H CB 0.095 29.921 29.762 0.106 0.000 1.383 85 H HN 0.217 nan 8.280 nan 0.000 0.508 86 C N 0.617 119.934 119.300 0.028 0.000 2.450 86 C HA -0.075 4.384 4.460 -0.001 0.000 0.279 86 C C 2.611 177.626 174.990 0.042 0.000 1.335 86 C CA 0.332 59.243 59.018 -0.179 0.000 1.749 86 C CB -0.357 27.072 27.740 -0.518 0.000 1.963 86 C HN 0.592 nan 8.230 nan 0.000 0.501 87 Q N 0.997 120.821 119.800 0.040 0.000 2.124 87 Q HA -0.053 4.287 4.340 -0.001 0.000 0.202 87 Q C 2.384 178.427 176.000 0.072 0.000 0.977 87 Q CA 1.879 57.718 55.803 0.059 0.000 0.850 87 Q CB -0.665 28.094 28.738 0.035 0.000 0.901 87 Q HN 0.725 nan 8.270 nan 0.000 0.429 88 A N -0.608 122.249 122.820 0.062 0.000 2.169 88 A HA 0.304 4.624 4.320 -0.001 0.000 0.212 88 A C 1.398 179.014 177.584 0.052 0.000 1.153 88 A CA 1.079 53.129 52.037 0.022 0.000 0.756 88 A CB -0.146 18.821 19.000 -0.055 0.000 0.813 88 A HN 0.416 nan 8.150 nan 0.000 0.471 89 G N -1.191 107.704 108.800 0.158 0.000 2.142 89 G HA2 -0.158 3.801 3.960 -0.001 0.000 0.225 89 G HA3 -0.158 3.801 3.960 -0.001 0.000 0.225 89 G C 0.081 175.122 174.900 0.235 0.000 1.015 89 G CA -0.007 45.216 45.100 0.205 0.000 0.716 89 G HN 0.727 nan 8.290 nan 0.000 0.508 90 V N 0.583 120.629 119.914 0.220 0.000 2.585 90 V HA 0.506 4.626 4.120 -0.001 0.000 0.296 90 V C 0.994 177.339 176.094 0.419 0.000 1.035 90 V CA 0.741 63.168 62.300 0.212 0.000 1.084 90 V CB 1.132 32.896 31.823 -0.099 0.000 0.953 90 V HN 1.241 nan 8.190 nan 0.000 0.483 91 A N 4.184 127.301 122.820 0.496 0.000 2.330 91 A HA 0.799 5.119 4.320 -0.001 0.000 0.329 91 A C 1.119 178.843 177.584 0.234 0.000 1.135 91 A CA -0.031 52.105 52.037 0.165 0.000 0.817 91 A CB 1.474 20.335 19.000 -0.232 0.000 1.269 91 A HN 1.137 nan 8.150 nan 0.000 0.469 92 A N 0.734 123.685 122.820 0.218 0.000 2.024 92 A HA 0.147 4.466 4.320 -0.001 0.000 0.220 92 A C 2.111 179.833 177.584 0.229 0.000 1.164 92 A CA 2.330 54.532 52.037 0.275 0.000 0.643 92 A CB -0.801 18.273 19.000 0.122 0.000 0.806 92 A HN 1.760 nan 8.150 nan 0.000 0.451 93 A N -1.112 121.723 122.820 0.025 0.000 2.067 93 A HA -0.096 4.224 4.320 -0.001 0.000 0.219 93 A C 1.730 179.299 177.584 -0.025 0.000 1.158 93 A CA 1.419 53.433 52.037 -0.039 0.000 0.661 93 A CB -0.837 18.079 19.000 -0.141 0.000 0.801 93 A HN 0.761 nan 8.150 nan 0.000 0.452 94 H N -2.936 116.172 119.070 0.063 0.000 2.502 94 H HA -0.045 4.510 4.556 -0.001 0.000 0.283 94 H C 1.568 176.848 175.328 -0.080 0.000 1.015 94 H CA 1.203 57.218 56.048 -0.054 0.000 1.298 94 H CB -0.092 29.573 29.762 -0.161 0.000 1.411 94 H HN 0.629 nan 8.280 nan 0.000 0.556 95 Y N 0.556 120.960 120.300 0.174 0.000 2.128 95 Y HA -0.156 4.394 4.550 -0.000 0.000 0.284 95 Y C -0.451 175.603 175.900 0.255 0.000 1.154 95 Y CA 1.046 59.266 58.100 0.199 0.000 1.149 95 Y CB -1.321 37.220 38.460 0.136 0.000 0.976 95 Y HN 0.250 nan 8.280 nan 0.000 0.505 96 P HA -0.139 nan 4.420 nan 0.000 0.218 96 P C 1.412 178.749 177.300 0.061 0.000 1.149 96 P CA 1.590 64.806 63.100 0.194 0.000 0.817 96 P CB -0.048 31.732 31.700 0.133 0.000 0.785 97 I N -1.421 119.149 120.570 -0.001 0.000 2.233 97 I HA -0.174 3.996 4.170 -0.001 0.000 0.243 97 I C 2.203 178.212 176.117 -0.180 0.000 1.093 97 I CA 1.143 62.335 61.300 -0.179 0.000 1.380 97 I CB -0.648 37.160 38.000 -0.320 0.000 1.067 97 I HN -0.206 nan 8.210 nan 0.000 0.413 98 V N 1.033 120.902 119.914 -0.075 0.000 2.407 98 V HA -0.229 3.891 4.120 -0.001 0.000 0.248 98 V C 2.550 178.578 176.094 -0.111 0.000 1.055 98 V CA 2.200 64.514 62.300 0.023 0.000 1.049 98 V CB -1.319 30.553 31.823 0.082 0.000 0.662 98 V HN 0.584 nan 8.190 nan 0.000 0.455 99 G N -1.213 107.398 108.800 -0.316 0.000 2.421 99 G HA2 -0.338 3.622 3.960 -0.001 0.000 0.216 99 G HA3 -0.338 3.622 3.960 -0.001 0.000 0.216 99 G C 1.521 176.205 174.900 -0.361 0.000 1.171 99 G CA 0.974 45.558 45.100 -0.860 0.000 0.775 99 G HN 0.534 nan 8.290 nan 0.000 0.543 100 Q N -0.072 119.633 119.800 -0.158 0.000 2.096 100 Q HA -0.152 4.188 4.340 -0.001 0.000 0.204 100 Q C 2.259 178.223 176.000 -0.060 0.000 0.982 100 Q CA 1.549 57.306 55.803 -0.076 0.000 0.850 100 Q CB -0.116 28.611 28.738 -0.017 0.000 0.901 100 Q HN 0.368 nan 8.270 nan 0.000 0.422 101 E N 0.784 120.955 120.200 -0.048 0.000 2.152 101 E HA -0.121 4.228 4.350 -0.001 0.000 0.192 101 E C 2.044 178.706 176.600 0.104 0.000 0.983 101 E CA 0.347 56.741 56.400 -0.011 0.000 0.818 101 E CB -0.299 29.300 29.700 -0.169 0.000 0.758 101 E HN 0.384 nan 8.360 nan 0.000 0.467 102 L N 0.639 121.909 121.223 0.077 0.000 2.017 102 L HA -0.152 4.187 4.340 -0.001 0.000 0.208 102 L C 2.135 178.926 176.870 -0.132 0.000 1.073 102 L CA 1.193 55.980 54.840 -0.088 0.000 0.745 102 L CB -0.407 41.447 42.059 -0.340 0.000 0.894 102 L HN 0.177 nan 8.230 nan 0.000 0.432 103 L N -0.209 120.935 121.223 -0.132 0.000 2.083 103 L HA -0.150 4.190 4.340 -0.001 0.000 0.209 103 L C 2.660 179.486 176.870 -0.073 0.000 1.083 103 L CA 1.798 56.582 54.840 -0.093 0.000 0.752 103 L CB -1.945 40.085 42.059 -0.048 0.000 0.899 103 L HN 0.340 nan 8.230 nan 0.000 0.433 104 G N -0.502 108.266 108.800 -0.054 0.000 2.421 104 G HA2 -0.222 3.738 3.960 -0.001 0.000 0.216 104 G HA3 -0.222 3.738 3.960 -0.001 0.000 0.216 104 G C 1.775 176.642 174.900 -0.055 0.000 1.171 104 G CA 0.905 45.979 45.100 -0.044 0.000 0.775 104 G HN 0.478 nan 8.290 nan 0.000 0.543 105 A N 0.684 123.472 122.820 -0.053 0.000 1.902 105 A HA 0.046 4.366 4.320 -0.001 0.000 0.217 105 A C 2.399 179.917 177.584 -0.110 0.000 1.181 105 A CA 1.278 53.278 52.037 -0.062 0.000 0.623 105 A CB -0.353 18.631 19.000 -0.027 0.000 0.818 105 A HN 0.383 nan 8.150 nan 0.000 0.443 106 I N -0.739 119.737 120.570 -0.157 0.000 2.315 106 I HA -0.236 3.933 4.170 -0.001 0.000 0.248 106 I C 2.536 178.558 176.117 -0.158 0.000 1.117 106 I CA 1.696 62.863 61.300 -0.222 0.000 1.404 106 I CB -0.196 37.598 38.000 -0.344 0.000 1.071 106 I HN 0.396 nan 8.210 nan 0.000 0.419 107 K N 1.025 121.361 120.400 -0.107 0.000 2.025 107 K HA -0.229 4.091 4.320 -0.001 0.000 0.207 107 K C 2.117 178.672 176.600 -0.075 0.000 1.049 107 K CA 1.417 57.661 56.287 -0.072 0.000 0.933 107 K CB -0.068 32.404 32.500 -0.046 0.000 0.714 107 K HN 0.211 nan 8.250 nan 0.000 0.438 108 E N 0.234 120.387 120.200 -0.077 0.000 2.070 108 E HA -0.191 4.158 4.350 -0.001 0.000 0.197 108 E C 1.926 178.462 176.600 -0.107 0.000 1.004 108 E CA 1.583 57.937 56.400 -0.077 0.000 0.805 108 E CB 0.064 29.723 29.700 -0.067 0.000 0.744 108 E HN 0.156 nan 8.360 nan 0.000 0.451 109 V N 1.173 121.007 119.914 -0.134 0.000 2.427 109 V HA -0.228 3.892 4.120 -0.001 0.000 0.248 109 V C 2.393 178.361 176.094 -0.210 0.000 1.051 109 V CA 1.181 63.357 62.300 -0.206 0.000 1.048 109 V CB -0.269 31.441 31.823 -0.189 0.000 0.666 109 V HN 0.304 nan 8.190 nan 0.000 0.456 110 L N -0.793 120.346 121.223 -0.140 0.000 2.156 110 L HA 0.157 4.497 4.340 -0.001 0.000 0.208 110 L C 1.892 178.715 176.870 -0.078 0.000 1.095 110 L CA 0.991 55.772 54.840 -0.099 0.000 0.770 110 L CB -0.916 41.107 42.059 -0.061 0.000 0.914 110 L HN 0.560 nan 8.230 nan 0.000 0.439 111 G N 0.682 109.437 108.800 -0.075 0.000 2.629 111 G HA2 -0.444 3.515 3.960 -0.001 0.000 0.313 111 G HA3 -0.444 3.515 3.960 -0.001 0.000 0.313 111 G C 0.578 175.459 174.900 -0.032 0.000 1.217 111 G CA 0.576 45.643 45.100 -0.054 0.000 0.994 111 G HN 0.276 nan 8.290 nan 0.000 0.549 112 D N 0.887 121.273 120.400 -0.025 0.000 2.133 112 D HA -0.005 4.635 4.640 -0.001 0.000 0.192 112 D C 2.729 179.027 176.300 -0.004 0.000 1.001 112 D CA 2.469 56.462 54.000 -0.012 0.000 0.844 112 D CB -0.818 39.976 40.800 -0.009 0.000 0.944 112 D HN 0.910 nan 8.370 nan 0.000 0.447 113 A N 0.401 123.219 122.820 -0.004 0.000 2.216 113 A HA 0.152 4.471 4.320 -0.001 0.000 0.214 113 A C 1.664 179.259 177.584 0.018 0.000 1.160 113 A CA 0.950 52.993 52.037 0.010 0.000 0.725 113 A CB -0.349 18.658 19.000 0.012 0.000 0.784 113 A HN 0.170 nan 8.150 nan 0.000 0.472 114 A N 1.441 124.265 122.820 0.007 0.000 2.958 114 A HA 0.408 4.728 4.320 -0.001 0.000 0.247 114 A C 1.078 178.678 177.584 0.026 0.000 1.679 114 A CA 0.457 52.502 52.037 0.014 0.000 1.345 114 A CB -1.715 17.279 19.000 -0.009 0.000 1.013 114 A HN 0.627 nan 8.150 nan 0.000 0.641 115 T N -2.362 112.214 114.554 0.035 0.000 2.795 115 T HA 0.055 4.405 4.350 -0.001 0.000 0.314 115 T C 0.592 175.319 174.700 0.044 0.000 1.069 115 T CA 0.206 62.326 62.100 0.034 0.000 1.071 115 T CB 0.569 69.458 68.868 0.035 0.000 0.988 115 T HN 0.407 nan 8.240 nan 0.000 0.543 116 D N 0.735 121.157 120.400 0.036 0.000 2.144 116 D HA -0.105 4.535 4.640 -0.001 0.000 0.199 116 D C 1.566 177.894 176.300 0.046 0.000 0.984 116 D CA 1.208 55.231 54.000 0.038 0.000 0.834 116 D CB -0.141 40.676 40.800 0.028 0.000 0.955 116 D HN 0.638 nan 8.370 nan 0.000 0.465 117 D N 0.352 120.777 120.400 0.042 0.000 2.269 117 D HA -0.023 4.616 4.640 -0.001 0.000 0.208 117 D C 2.280 178.615 176.300 0.058 0.000 0.963 117 D CA 0.170 54.194 54.000 0.040 0.000 0.864 117 D CB 0.175 40.991 40.800 0.027 0.000 0.936 117 D HN 0.310 nan 8.370 nan 0.000 0.505 118 I N 0.517 121.140 120.570 0.087 0.000 2.277 118 I HA -0.173 3.997 4.170 -0.001 0.000 0.243 118 I C 2.383 178.644 176.117 0.240 0.000 1.094 118 I CA 0.530 61.921 61.300 0.152 0.000 1.393 118 I CB -0.045 38.050 38.000 0.158 0.000 1.078 118 I HN -0.055 nan 8.210 nan 0.000 0.417 119 L N 0.390 121.722 121.223 0.181 0.000 2.046 119 L HA -0.247 4.093 4.340 -0.001 0.000 0.208 119 L C 2.167 179.134 176.870 0.162 0.000 1.077 119 L CA 1.315 56.262 54.840 0.178 0.000 0.747 119 L CB -0.783 41.334 42.059 0.096 0.000 0.896 119 L HN 0.260 nan 8.230 nan 0.000 0.432 120 D N 0.318 120.780 120.400 0.103 0.000 2.144 120 D HA -0.164 4.476 4.640 -0.001 0.000 0.199 120 D C 2.228 178.566 176.300 0.064 0.000 0.984 120 D CA 1.508 55.553 54.000 0.076 0.000 0.834 120 D CB -0.084 40.744 40.800 0.047 0.000 0.955 120 D HN 0.330 nan 8.370 nan 0.000 0.465 121 A N 0.167 123.008 122.820 0.035 0.000 1.877 121 A HA -0.154 4.165 4.320 -0.001 0.000 0.216 121 A C 2.162 179.674 177.584 -0.119 0.000 1.186 121 A CA 1.123 53.114 52.037 -0.077 0.000 0.620 121 A CB -1.223 17.682 19.000 -0.159 0.000 0.822 121 A HN 0.284 nan 8.150 nan 0.000 0.443 122 W N -0.142 121.180 121.300 0.037 0.000 2.374 122 W HA 0.006 4.665 4.660 -0.000 0.000 0.288 122 W C 2.501 179.070 176.519 0.083 0.000 1.218 122 W CA 1.151 58.526 57.345 0.051 0.000 1.245 122 W CB -0.367 29.109 29.460 0.027 0.000 1.126 122 W HN 0.397 nan 8.180 nan 0.000 0.545 123 G N 0.214 109.170 108.800 0.259 0.000 2.408 123 G HA2 -0.223 3.736 3.960 -0.001 0.000 0.217 123 G HA3 -0.223 3.736 3.960 -0.001 0.000 0.217 123 G C 1.454 176.472 174.900 0.196 0.000 1.150 123 G CA 0.908 46.139 45.100 0.217 0.000 0.776 123 G HN 0.186 nan 8.290 nan 0.000 0.542 124 K N 0.644 121.108 120.400 0.106 0.000 2.002 124 K HA 0.018 4.338 4.320 -0.001 0.000 0.209 124 K C 2.993 179.621 176.600 0.046 0.000 1.048 124 K CA 1.050 57.369 56.287 0.054 0.000 0.930 124 K CB -0.317 32.181 32.500 -0.003 0.000 0.714 124 K HN 0.241 nan 8.250 nan 0.000 0.438 125 A N 1.139 123.961 122.820 0.004 0.000 1.892 125 A HA -0.247 4.073 4.320 -0.001 0.000 0.218 125 A C 2.133 179.776 177.584 0.099 0.000 1.188 125 A CA 1.701 53.723 52.037 -0.025 0.000 0.631 125 A CB -0.986 17.897 19.000 -0.195 0.000 0.822 125 A HN 0.457 nan 8.150 nan 0.000 0.447 126 Y N 0.852 121.218 120.300 0.111 0.000 2.165 126 Y HA -0.099 4.451 4.550 -0.000 0.000 0.286 126 Y C 2.453 178.414 175.900 0.102 0.000 1.155 126 Y CA 1.488 59.668 58.100 0.135 0.000 1.164 126 Y CB -0.774 37.777 38.460 0.153 0.000 0.978 126 Y HN 0.232 nan 8.280 nan 0.000 0.513 127 G N -0.513 108.340 108.800 0.088 0.000 2.446 127 G HA2 -0.260 3.700 3.960 -0.001 0.000 0.217 127 G HA3 -0.260 3.700 3.960 -0.001 0.000 0.217 127 G C 1.722 176.569 174.900 -0.088 0.000 1.168 127 G CA 1.479 46.578 45.100 -0.003 0.000 0.771 127 G HN 0.368 nan 8.290 nan 0.000 0.551 128 V N 1.034 120.917 119.914 -0.051 0.000 2.343 128 V HA -0.143 3.977 4.120 -0.001 0.000 0.247 128 V C 2.788 178.843 176.094 -0.066 0.000 1.051 128 V CA 1.602 63.871 62.300 -0.053 0.000 1.036 128 V CB -0.348 31.454 31.823 -0.035 0.000 0.654 128 V HN 0.397 nan 8.190 nan 0.000 0.451 129 I N 0.391 120.918 120.570 -0.072 0.000 2.315 129 I HA -0.197 3.973 4.170 -0.001 0.000 0.248 129 I C 2.626 178.743 176.117 0.000 0.000 1.117 129 I CA 1.355 62.653 61.300 -0.004 0.000 1.404 129 I CB -0.555 37.465 38.000 0.032 0.000 1.071 129 I HN 0.266 nan 8.210 nan 0.000 0.419 130 A N 0.534 123.191 122.820 -0.272 0.000 1.933 130 A HA -0.235 4.085 4.320 -0.001 0.000 0.218 130 A C 1.927 179.337 177.584 -0.291 0.000 1.175 130 A CA 1.998 53.825 52.037 -0.349 0.000 0.628 130 A CB -0.572 18.127 19.000 -0.503 0.000 0.814 130 A HN 0.337 nan 8.150 nan 0.000 0.444 131 D N -0.133 120.159 120.400 -0.181 0.000 2.149 131 D HA -0.114 4.526 4.640 -0.001 0.000 0.198 131 D C 2.057 178.296 176.300 -0.101 0.000 0.990 131 D CA 1.490 55.411 54.000 -0.131 0.000 0.839 131 D CB -0.423 40.328 40.800 -0.083 0.000 0.948 131 D HN 0.271 nan 8.370 nan 0.000 0.460 132 V N 0.390 120.262 119.914 -0.070 0.000 2.307 132 V HA -0.214 3.906 4.120 -0.001 0.000 0.245 132 V C 2.188 178.210 176.094 -0.120 0.000 1.045 132 V CA 1.284 63.522 62.300 -0.104 0.000 1.024 132 V CB -0.670 31.073 31.823 -0.133 0.000 0.651 132 V HN 0.049 nan 8.190 nan 0.000 0.449 133 F N -0.112 119.743 119.950 -0.159 0.000 2.134 133 F HA -0.100 4.427 4.527 -0.000 0.000 0.299 133 F C 2.232 177.936 175.800 -0.161 0.000 1.097 133 F CA 1.641 59.579 58.000 -0.105 0.000 1.264 133 F CB -0.505 38.482 39.000 -0.021 0.000 1.001 133 F HN 0.025 nan 8.300 nan 0.000 0.479 134 I N -0.520 119.949 120.570 -0.168 0.000 2.151 134 I HA -0.341 3.828 4.170 -0.001 0.000 0.243 134 I C 2.547 178.653 176.117 -0.019 0.000 1.080 134 I CA 1.191 62.399 61.300 -0.153 0.000 1.339 134 I CB -0.457 37.392 38.000 -0.253 0.000 1.039 134 I HN 0.183 nan 8.210 nan 0.000 0.409 135 Q N 0.224 119.999 119.800 -0.043 0.000 2.046 135 Q HA -0.134 4.206 4.340 -0.001 0.000 0.200 135 Q C 2.482 178.472 176.000 -0.017 0.000 0.975 135 Q CA 1.416 57.205 55.803 -0.024 0.000 0.836 135 Q CB -0.506 28.205 28.738 -0.044 0.000 0.896 135 Q HN 0.391 nan 8.270 nan 0.000 0.428 136 V N 1.221 121.108 119.914 -0.045 0.000 2.287 136 V HA -0.259 3.861 4.120 -0.001 0.000 0.248 136 V C 2.113 178.191 176.094 -0.027 0.000 1.053 136 V CA 2.010 64.275 62.300 -0.058 0.000 1.027 136 V CB -0.446 31.302 31.823 -0.124 0.000 0.646 136 V HN 0.393 nan 8.190 nan 0.000 0.447 137 E N 0.042 120.251 120.200 0.014 0.000 2.072 137 E HA -0.141 4.208 4.350 -0.001 0.000 0.191 137 E C 2.322 178.948 176.600 0.043 0.000 0.985 137 E CA 1.170 57.560 56.400 -0.016 0.000 0.801 137 E CB -0.374 29.380 29.700 0.090 0.000 0.750 137 E HN 0.592 nan 8.360 nan 0.000 0.452 138 A N 1.613 124.517 122.820 0.141 0.000 1.940 138 A HA -0.248 4.072 4.320 -0.001 0.000 0.219 138 A C 1.716 179.384 177.584 0.140 0.000 1.176 138 A CA 1.794 53.953 52.037 0.203 0.000 0.631 138 A CB -0.359 18.714 19.000 0.121 0.000 0.814 138 A HN 0.128 nan 8.150 nan 0.000 0.446 139 D N -0.406 120.032 120.400 0.062 0.000 2.183 139 D HA -0.072 4.568 4.640 -0.001 0.000 0.203 139 D C 1.811 178.130 176.300 0.031 0.000 0.969 139 D CA 0.612 54.635 54.000 0.038 0.000 0.842 139 D CB -0.098 40.706 40.800 0.007 0.000 0.957 139 D HN 0.231 nan 8.370 nan 0.000 0.484 140 L N 0.148 121.367 121.223 -0.008 0.000 2.109 140 L HA -0.148 4.192 4.340 -0.001 0.000 0.207 140 L C 2.241 179.124 176.870 0.022 0.000 1.086 140 L CA 1.293 56.109 54.840 -0.040 0.000 0.760 140 L CB -1.270 40.702 42.059 -0.145 0.000 0.910 140 L HN 0.083 nan 8.230 nan 0.000 0.437 141 Y N 0.239 120.562 120.300 0.038 0.000 2.145 141 Y HA -0.178 4.372 4.550 -0.001 0.000 0.286 141 Y C 2.606 178.521 175.900 0.025 0.000 1.145 141 Y CA 1.160 59.282 58.100 0.037 0.000 1.148 141 Y CB -0.900 37.586 38.460 0.043 0.000 0.981 141 Y HN 0.150 nan 8.280 nan 0.000 0.507 142 A N 0.009 122.944 122.820 0.193 0.000 1.908 142 A HA -0.269 4.051 4.320 -0.001 0.000 0.218 142 A C 2.060 179.689 177.584 0.074 0.000 1.181 142 A CA 1.894 53.994 52.037 0.105 0.000 0.627 142 A CB -0.806 18.238 19.000 0.075 0.000 0.818 142 A HN 0.589 nan 8.150 nan 0.000 0.445 143 Q N -0.470 119.367 119.800 0.061 0.000 2.364 143 Q HA -0.022 4.317 4.340 -0.001 0.000 0.209 143 Q C 2.094 178.121 176.000 0.044 0.000 0.977 143 Q CA 0.887 56.714 55.803 0.039 0.000 0.885 143 Q CB -0.436 28.315 28.738 0.022 0.000 0.941 143 Q HN 0.692 nan 8.270 nan 0.000 0.464 144 A N 0.935 123.795 122.820 0.067 0.000 2.125 144 A HA 0.005 4.325 4.320 -0.001 0.000 0.219 144 A C 1.289 178.905 177.584 0.053 0.000 1.156 144 A CA 0.952 53.029 52.037 0.067 0.000 0.671 144 A CB -0.342 18.723 19.000 0.107 0.000 0.794 144 A HN 0.245 nan 8.150 nan 0.000 0.459 145 V N 0.000 119.943 119.914 0.048 0.000 2.409 145 V HA 0.000 4.120 4.120 -0.001 0.000 0.244 145 V CA 0.000 62.321 62.300 0.035 0.000 1.235 145 V CB 0.000 31.843 31.823 0.034 0.000 1.184 145 V HN 0.000 nan 8.190 nan 0.000 0.556