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 2uum_1_M DATA FIRST_RESID 1 DATA SEQUENCE MKTPLTEAVS VADSQGRFLS STEIQVAFGR FRQAKAGLEA AKALTSKADS DATA SEQUENCE LISGAAQAVY NKFPYTTQMQ GPNYAADQRG KDKCARDIGY YLRMVTYCLI DATA SEQUENCE AGGTGPMDEY LIAGIDEINR TFELSPSWYI EALKYIKANH GLSGDAAVEA DATA SEQUENCE NSYLDYAINA LS 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.252 176.300 -0.080 0.000 1.140 1 M CA 0.000 55.243 55.300 -0.095 0.000 0.988 1 M CB 0.000 32.530 32.600 -0.116 0.000 1.302 2 K N 2.667 123.016 120.400 -0.085 0.000 2.244 2 K HA 0.521 4.841 4.320 -0.000 0.000 0.263 2 K C -1.147 175.405 176.600 -0.080 0.000 1.103 2 K CA 0.057 56.301 56.287 -0.071 0.000 0.966 2 K CB 0.687 33.152 32.500 -0.058 0.000 1.429 2 K HN 0.633 nan 8.250 nan 0.000 0.434 3 T N 0.806 115.315 114.554 -0.075 0.000 2.903 3 T HA 0.437 4.787 4.350 -0.000 0.000 0.299 3 T C -2.275 172.377 174.700 -0.079 0.000 1.093 3 T CA -2.010 60.044 62.100 -0.077 0.000 1.002 3 T CB 1.679 70.496 68.868 -0.084 0.000 1.127 3 T HN 0.159 nan 8.240 nan 0.000 0.488 4 P HA 0.058 nan 4.420 nan 0.000 0.216 4 P C 1.827 179.058 177.300 -0.116 0.000 1.153 4 P CA 0.746 63.785 63.100 -0.101 0.000 0.848 4 P CB -0.000 31.625 31.700 -0.124 0.000 0.787 5 L N -0.712 120.426 121.223 -0.143 0.000 1.994 5 L HA -0.163 4.177 4.340 -0.000 0.000 0.208 5 L C 2.634 179.455 176.870 -0.081 0.000 1.071 5 L CA 2.552 57.318 54.840 -0.125 0.000 0.745 5 L CB -1.906 40.077 42.059 -0.126 0.000 0.892 5 L HN 0.162 nan 8.230 nan 0.000 0.431 6 T N -3.569 110.941 114.554 -0.073 0.000 2.942 6 T HA -0.112 4.238 4.350 -0.000 0.000 0.265 6 T C 1.643 176.310 174.700 -0.055 0.000 1.062 6 T CA 0.720 62.784 62.100 -0.059 0.000 1.139 6 T CB -0.126 68.707 68.868 -0.058 0.000 0.883 6 T HN 0.285 nan 8.240 nan 0.000 0.468 7 E N 1.301 121.466 120.200 -0.058 0.000 2.072 7 E HA -0.022 4.328 4.350 -0.000 0.000 0.191 7 E C 2.677 179.249 176.600 -0.046 0.000 0.985 7 E CA 1.067 57.438 56.400 -0.049 0.000 0.801 7 E CB -0.393 29.279 29.700 -0.047 0.000 0.750 7 E HN 0.697 nan 8.360 nan 0.000 0.452 8 A N 1.183 123.971 122.820 -0.053 0.000 1.873 8 A HA -0.191 4.129 4.320 -0.000 0.000 0.218 8 A C 2.561 180.119 177.584 -0.043 0.000 1.193 8 A CA 1.673 53.681 52.037 -0.049 0.000 0.629 8 A CB -0.868 18.096 19.000 -0.060 0.000 0.826 8 A HN 0.128 nan 8.150 nan 0.000 0.447 9 V N -0.213 119.673 119.914 -0.046 0.000 2.295 9 V HA -0.229 3.891 4.120 -0.000 0.000 0.246 9 V C 2.798 178.865 176.094 -0.045 0.000 1.049 9 V CA 2.358 64.630 62.300 -0.046 0.000 1.024 9 V CB -0.891 30.904 31.823 -0.046 0.000 0.648 9 V HN 0.570 nan 8.190 nan 0.000 0.447 10 S N 0.010 115.684 115.700 -0.043 0.000 2.368 10 S HA -0.170 4.300 4.470 -0.000 0.000 0.225 10 S C 2.004 176.583 174.600 -0.035 0.000 1.030 10 S CA 1.601 59.777 58.200 -0.039 0.000 0.999 10 S CB -0.255 62.923 63.200 -0.037 0.000 0.844 10 S HN 0.424 nan 8.310 nan 0.000 0.459 11 V N 2.127 122.022 119.914 -0.031 0.000 2.261 11 V HA -0.196 3.924 4.120 -0.000 0.000 0.246 11 V C 2.683 178.761 176.094 -0.025 0.000 1.047 11 V CA 1.699 63.984 62.300 -0.025 0.000 1.015 11 V CB -1.426 30.385 31.823 -0.021 0.000 0.642 11 V HN 0.533 nan 8.190 nan 0.000 0.446 12 A N 0.290 123.092 122.820 -0.029 0.000 1.883 12 A HA -0.322 3.998 4.320 -0.000 0.000 0.217 12 A C 2.085 179.641 177.584 -0.046 0.000 1.186 12 A CA 2.316 54.335 52.037 -0.030 0.000 0.624 12 A CB -0.838 18.143 19.000 -0.033 0.000 0.822 12 A HN 0.567 nan 8.150 nan 0.000 0.444 13 D N -0.089 120.277 120.400 -0.056 0.000 2.123 13 D HA -0.155 4.485 4.640 -0.000 0.000 0.196 13 D C 2.316 178.587 176.300 -0.048 0.000 0.992 13 D CA 2.056 56.017 54.000 -0.065 0.000 0.833 13 D CB -0.147 40.616 40.800 -0.063 0.000 0.954 13 D HN 0.484 nan 8.370 nan 0.000 0.455 14 S N -0.914 114.764 115.700 -0.036 0.000 2.447 14 S HA -0.144 4.326 4.470 -0.000 0.000 0.233 14 S C 1.685 176.271 174.600 -0.022 0.000 1.006 14 S CA 0.722 58.906 58.200 -0.027 0.000 0.957 14 S CB -0.335 62.852 63.200 -0.023 0.000 0.773 14 S HN 0.341 nan 8.310 nan 0.000 0.507 15 Q N 0.392 120.179 119.800 -0.021 0.000 2.319 15 Q HA 0.350 4.689 4.340 -0.000 0.000 0.202 15 Q C 1.100 177.092 176.000 -0.012 0.000 0.896 15 Q CA 0.173 55.968 55.803 -0.012 0.000 0.942 15 Q CB 0.204 28.939 28.738 -0.006 0.000 1.083 15 Q HN 0.731 nan 8.270 nan 0.000 0.510 16 G N 1.857 110.640 108.800 -0.028 0.000 2.249 16 G HA2 -0.334 3.626 3.960 -0.000 0.000 0.273 16 G HA3 -0.334 3.626 3.960 -0.000 0.000 0.273 16 G C -0.226 174.655 174.900 -0.031 0.000 1.036 16 G CA 0.290 45.368 45.100 -0.037 0.000 0.824 16 G HN 0.218 nan 8.290 nan 0.000 0.504 17 R N -1.285 119.196 120.500 -0.031 0.000 2.589 17 R HA 0.600 4.940 4.340 -0.000 0.000 0.293 17 R C 0.122 176.411 176.300 -0.017 0.000 0.963 17 R CA -0.964 55.151 56.100 0.025 0.000 0.905 17 R CB 0.944 31.272 30.300 0.048 0.000 1.144 17 R HN 0.080 nan 8.270 nan 0.000 0.459 18 F N 1.991 121.934 119.950 -0.011 0.000 2.589 18 F HA 0.015 4.542 4.527 -0.000 0.000 0.352 18 F C 0.954 176.744 175.800 -0.017 0.000 1.168 18 F CA 0.109 58.101 58.000 -0.013 0.000 1.353 18 F CB 0.314 39.307 39.000 -0.011 0.000 1.116 18 F HN 0.176 nan 8.300 nan 0.000 0.608 19 L N 2.533 123.850 121.223 0.156 0.000 2.461 19 L HA 0.192 4.532 4.340 -0.000 0.000 0.272 19 L C 0.501 177.418 176.870 0.079 0.000 1.197 19 L CA -0.016 54.870 54.840 0.077 0.000 0.836 19 L CB 0.264 42.347 42.059 0.041 0.000 1.105 19 L HN 0.807 nan 8.230 nan 0.000 0.477 20 S N -0.597 115.126 115.700 0.037 0.000 2.874 20 S HA 0.311 4.781 4.470 -0.000 0.000 0.318 20 S C 0.935 175.534 174.600 -0.002 0.000 1.109 20 S CA -0.066 58.148 58.200 0.023 0.000 0.878 20 S CB 1.126 64.341 63.200 0.027 0.000 1.307 20 S HN 0.634 nan 8.310 nan 0.000 0.592 21 S N 0.430 116.131 115.700 0.002 0.000 2.400 21 S HA -0.137 4.333 4.470 -0.000 0.000 0.232 21 S C 1.666 176.262 174.600 -0.007 0.000 1.025 21 S CA 1.896 60.095 58.200 -0.001 0.000 0.993 21 S CB -1.682 61.532 63.200 0.023 0.000 0.808 21 S HN 0.739 nan 8.310 nan 0.000 0.478 22 T N 2.405 116.958 114.554 -0.001 0.000 2.652 22 T HA -0.084 4.266 4.350 -0.000 0.000 0.267 22 T C 1.710 176.397 174.700 -0.022 0.000 1.039 22 T CA 1.932 64.031 62.100 -0.001 0.000 1.153 22 T CB -0.512 68.357 68.868 0.002 0.000 0.863 22 T HN 0.567 nan 8.240 nan 0.000 0.428 23 E N 0.631 120.811 120.200 -0.033 0.000 2.150 23 E HA 0.053 4.403 4.350 -0.000 0.000 0.193 23 E C 2.089 178.627 176.600 -0.102 0.000 0.985 23 E CA 0.524 56.892 56.400 -0.054 0.000 0.814 23 E CB -0.300 29.376 29.700 -0.040 0.000 0.752 23 E HN 0.485 nan 8.360 nan 0.000 0.466 24 I N 0.566 121.055 120.570 -0.135 0.000 2.315 24 I HA -0.284 3.886 4.170 -0.000 0.000 0.248 24 I C 2.138 178.019 176.117 -0.393 0.000 1.117 24 I CA 1.156 62.279 61.300 -0.295 0.000 1.404 24 I CB -0.286 37.534 38.000 -0.300 0.000 1.071 24 I HN 0.167 nan 8.210 nan 0.000 0.419 25 Q N 0.242 119.956 119.800 -0.143 0.000 2.084 25 Q HA -0.164 4.176 4.340 -0.000 0.000 0.202 25 Q C 2.405 178.429 176.000 0.040 0.000 0.978 25 Q CA 1.474 57.307 55.803 0.051 0.000 0.844 25 Q CB -0.090 28.710 28.738 0.103 0.000 0.898 25 Q HN 0.351 nan 8.270 nan 0.000 0.426 26 V N 0.877 120.772 119.914 -0.031 0.000 2.287 26 V HA -0.329 3.791 4.120 -0.000 0.000 0.248 26 V C 2.262 178.304 176.094 -0.087 0.000 1.053 26 V CA 1.909 64.182 62.300 -0.046 0.000 1.027 26 V CB -1.088 30.695 31.823 -0.066 0.000 0.646 26 V HN 0.443 nan 8.190 nan 0.000 0.447 27 A N -0.301 122.433 122.820 -0.144 0.000 1.908 27 A HA -0.214 4.106 4.320 -0.000 0.000 0.218 27 A C 2.057 179.636 177.584 -0.008 0.000 1.181 27 A CA 1.980 53.891 52.037 -0.210 0.000 0.627 27 A CB -0.740 18.195 19.000 -0.109 0.000 0.818 27 A HN 0.430 nan 8.150 nan 0.000 0.445 28 F N 0.418 120.424 119.950 0.094 0.000 2.065 28 F HA -0.125 4.402 4.527 -0.000 0.000 0.298 28 F C 2.707 178.544 175.800 0.062 0.000 1.112 28 F CA 0.702 58.779 58.000 0.128 0.000 1.212 28 F CB -1.454 37.596 39.000 0.084 0.000 0.975 28 F HN 0.265 nan 8.300 nan 0.000 0.476 29 G N -0.481 108.447 108.800 0.213 0.000 2.553 29 G HA2 -0.402 3.558 3.960 -0.000 0.000 0.218 29 G HA3 -0.402 3.558 3.960 -0.000 0.000 0.218 29 G C 1.778 176.694 174.900 0.025 0.000 1.195 29 G CA 1.468 46.619 45.100 0.086 0.000 0.779 29 G HN 0.292 nan 8.290 nan 0.000 0.577 30 R N -0.106 120.344 120.500 -0.083 0.000 2.073 30 R HA -0.013 4.327 4.340 -0.000 0.000 0.234 30 R C 2.318 178.548 176.300 -0.116 0.000 1.134 30 R CA 1.581 57.570 56.100 -0.184 0.000 0.952 30 R CB -0.877 29.176 30.300 -0.413 0.000 0.850 30 R HN 0.327 nan 8.270 nan 0.000 0.433 31 F N 1.213 121.216 119.950 0.088 0.000 2.216 31 F HA -0.016 4.511 4.527 -0.000 0.000 0.300 31 F C 2.520 178.362 175.800 0.069 0.000 1.085 31 F CA 1.370 59.421 58.000 0.085 0.000 1.326 31 F CB -0.550 38.520 39.000 0.117 0.000 1.027 31 F HN 0.115 nan 8.300 nan 0.000 0.497 32 R N 0.833 121.471 120.500 0.230 0.000 2.093 32 R HA -0.137 4.203 4.340 -0.000 0.000 0.224 32 R C 1.990 178.345 176.300 0.091 0.000 1.101 32 R CA 1.318 57.497 56.100 0.132 0.000 0.979 32 R CB -0.655 29.697 30.300 0.086 0.000 0.877 32 R HN 0.230 nan 8.270 nan 0.000 0.441 33 Q N 0.747 120.592 119.800 0.075 0.000 2.170 33 Q HA 0.017 4.357 4.340 -0.000 0.000 0.203 33 Q C 1.886 177.924 176.000 0.063 0.000 0.976 33 Q CA 2.034 57.867 55.803 0.051 0.000 0.858 33 Q CB -0.362 28.393 28.738 0.029 0.000 0.907 33 Q HN 0.431 nan 8.270 nan 0.000 0.433 34 A N 0.387 123.260 122.820 0.089 0.000 1.940 34 A HA -0.186 4.134 4.320 -0.000 0.000 0.219 34 A C 2.278 179.912 177.584 0.083 0.000 1.176 34 A CA 2.429 54.523 52.037 0.096 0.000 0.631 34 A CB -1.180 17.910 19.000 0.151 0.000 0.814 34 A HN 0.477 nan 8.150 nan 0.000 0.446 35 K N -0.393 120.056 120.400 0.082 0.000 1.988 35 K HA -0.089 4.231 4.320 -0.000 0.000 0.221 35 K C 2.496 179.123 176.600 0.046 0.000 1.053 35 K CA 2.721 59.044 56.287 0.060 0.000 0.959 35 K CB -1.713 30.817 32.500 0.050 0.000 0.728 35 K HN 1.114 nan 8.250 nan 0.000 0.447 36 A N 0.741 123.585 122.820 0.039 0.000 1.859 36 A HA 0.032 4.352 4.320 -0.000 0.000 0.218 36 A C 2.901 180.507 177.584 0.036 0.000 1.209 36 A CA 2.815 54.870 52.037 0.030 0.000 0.639 36 A CB -1.592 17.421 19.000 0.021 0.000 0.835 36 A HN 1.001 nan 8.150 nan 0.000 0.450 37 G N -0.356 108.474 108.800 0.050 0.000 2.599 37 G HA2 -0.276 3.684 3.960 -0.000 0.000 0.219 37 G HA3 -0.276 3.684 3.960 -0.000 0.000 0.219 37 G C 1.380 176.317 174.900 0.060 0.000 1.193 37 G CA 1.460 46.600 45.100 0.067 0.000 0.778 37 G HN 0.349 nan 8.290 nan 0.000 0.589 38 L N 1.153 122.411 121.223 0.058 0.000 2.042 38 L HA -0.076 4.264 4.340 -0.000 0.000 0.210 38 L C 2.677 179.574 176.870 0.044 0.000 1.076 38 L CA 2.101 56.973 54.840 0.054 0.000 0.749 38 L CB -1.289 40.803 42.059 0.055 0.000 0.893 38 L HN 0.556 nan 8.230 nan 0.000 0.432 39 E N -0.240 119.983 120.200 0.037 0.000 2.058 39 E HA -0.251 4.099 4.350 -0.000 0.000 0.194 39 E C 2.127 178.741 176.600 0.023 0.000 0.997 39 E CA 1.502 57.919 56.400 0.028 0.000 0.801 39 E CB 0.086 29.801 29.700 0.024 0.000 0.746 39 E HN 0.398 nan 8.360 nan 0.000 0.450 40 A N 1.463 124.294 122.820 0.019 0.000 1.883 40 A HA -0.135 4.185 4.320 -0.000 0.000 0.217 40 A C 2.471 180.065 177.584 0.017 0.000 1.186 40 A CA 2.206 54.245 52.037 0.003 0.000 0.624 40 A CB -0.911 18.086 19.000 -0.005 0.000 0.822 40 A HN 0.458 nan 8.150 nan 0.000 0.444 41 A N -0.550 122.292 122.820 0.037 0.000 1.908 41 A HA -0.192 4.128 4.320 -0.000 0.000 0.218 41 A C 2.116 179.725 177.584 0.041 0.000 1.181 41 A CA 2.112 54.176 52.037 0.045 0.000 0.627 41 A CB -0.462 18.575 19.000 0.062 0.000 0.818 41 A HN 0.542 nan 8.150 nan 0.000 0.445 42 K N -0.498 119.925 120.400 0.038 0.000 2.032 42 K HA -0.113 4.207 4.320 -0.000 0.000 0.209 42 K C 2.251 178.871 176.600 0.033 0.000 1.048 42 K CA 1.348 57.657 56.287 0.036 0.000 0.927 42 K CB -0.328 32.192 32.500 0.032 0.000 0.712 42 K HN 0.425 nan 8.250 nan 0.000 0.441 43 A N 0.838 123.675 122.820 0.028 0.000 1.877 43 A HA -0.143 4.177 4.320 -0.000 0.000 0.216 43 A C 2.106 179.713 177.584 0.037 0.000 1.186 43 A CA 1.347 53.401 52.037 0.030 0.000 0.620 43 A CB -0.687 18.326 19.000 0.022 0.000 0.822 43 A HN 0.251 nan 8.150 nan 0.000 0.443 44 L N -0.724 120.520 121.223 0.034 0.000 2.012 44 L HA -0.190 4.150 4.340 -0.000 0.000 0.210 44 L C 2.823 179.722 176.870 0.047 0.000 1.073 44 L CA 1.876 56.744 54.840 0.047 0.000 0.748 44 L CB -1.054 41.030 42.059 0.042 0.000 0.891 44 L HN 0.346 nan 8.230 nan 0.000 0.431 45 T N -0.886 113.692 114.554 0.041 0.000 2.720 45 T HA -0.214 4.136 4.350 -0.000 0.000 0.268 45 T C 2.089 176.813 174.700 0.040 0.000 1.037 45 T CA 1.798 63.922 62.100 0.040 0.000 1.144 45 T CB -0.272 68.621 68.868 0.042 0.000 0.864 45 T HN 0.545 nan 8.240 nan 0.000 0.444 46 S N 0.959 116.682 115.700 0.039 0.000 2.436 46 S HA 0.043 4.513 4.470 -0.000 0.000 0.228 46 S C 1.708 176.332 174.600 0.039 0.000 1.014 46 S CA 0.562 58.784 58.200 0.036 0.000 0.950 46 S CB -0.228 62.992 63.200 0.032 0.000 0.784 46 S HN 0.426 nan 8.310 nan 0.000 0.504 47 K N 1.137 121.565 120.400 0.047 0.000 2.505 47 K HA 0.364 4.684 4.320 -0.000 0.000 0.192 47 K C 2.052 178.688 176.600 0.060 0.000 1.025 47 K CA 0.353 56.672 56.287 0.055 0.000 1.086 47 K CB -0.222 32.317 32.500 0.065 0.000 0.840 47 K HN 0.474 nan 8.250 nan 0.000 0.514 48 A N 2.506 125.358 122.820 0.053 0.000 1.873 48 A HA -0.306 4.014 4.320 -0.000 0.000 0.219 48 A C 1.635 179.250 177.584 0.052 0.000 1.269 48 A CA 2.305 54.374 52.037 0.053 0.000 0.671 48 A CB -0.559 18.465 19.000 0.041 0.000 0.842 48 A HN 0.253 nan 8.150 nan 0.000 0.460 49 D N -0.941 119.483 120.400 0.040 0.000 2.144 49 D HA -0.106 4.534 4.640 -0.000 0.000 0.199 49 D C 2.327 178.648 176.300 0.035 0.000 0.984 49 D CA 1.610 55.628 54.000 0.031 0.000 0.834 49 D CB -0.423 40.392 40.800 0.024 0.000 0.955 49 D HN 0.496 nan 8.370 nan 0.000 0.465 50 S N 0.033 115.762 115.700 0.049 0.000 2.345 50 S HA -0.082 4.388 4.470 -0.000 0.000 0.220 50 S C 2.232 176.892 174.600 0.100 0.000 1.031 50 S CA 0.523 58.760 58.200 0.061 0.000 0.996 50 S CB -0.372 62.866 63.200 0.063 0.000 0.882 50 S HN 0.152 nan 8.310 nan 0.000 0.445 51 L N 1.144 122.444 121.223 0.128 0.000 1.990 51 L HA -0.151 4.189 4.340 -0.000 0.000 0.213 51 L C 2.537 179.498 176.870 0.152 0.000 1.072 51 L CA 1.771 56.738 54.840 0.212 0.000 0.755 51 L CB -0.729 41.433 42.059 0.172 0.000 0.889 51 L HN 0.387 nan 8.230 nan 0.000 0.432 52 I N -0.539 120.075 120.570 0.072 0.000 2.068 52 I HA -0.379 3.791 4.170 -0.000 0.000 0.238 52 I C 2.685 178.758 176.117 -0.073 0.000 1.046 52 I CA 1.881 63.186 61.300 0.009 0.000 1.306 52 I CB -0.545 37.461 38.000 0.010 0.000 1.023 52 I HN 0.265 nan 8.210 nan 0.000 0.399 53 S N 1.003 116.666 115.700 -0.061 0.000 2.359 53 S HA -0.200 4.270 4.470 -0.000 0.000 0.223 53 S C 2.169 176.643 174.600 -0.210 0.000 1.039 53 S CA 1.384 59.522 58.200 -0.104 0.000 1.042 53 S CB -1.388 61.781 63.200 -0.051 0.000 0.915 53 S HN 0.667 nan 8.310 nan 0.000 0.439 54 G N 2.065 110.755 108.800 -0.183 0.000 2.631 54 G HA2 -0.242 3.718 3.960 -0.000 0.000 0.219 54 G HA3 -0.242 3.718 3.960 -0.000 0.000 0.219 54 G C 1.629 175.845 174.900 -1.139 0.000 1.214 54 G CA 1.610 46.450 45.100 -0.433 0.000 0.785 54 G HN 0.677 nan 8.290 nan 0.000 0.596 55 A N 1.120 123.340 122.820 -1.000 0.000 1.865 55 A HA 0.167 4.487 4.320 -0.000 0.000 0.217 55 A C 2.921 180.159 177.584 -0.576 0.000 1.191 55 A CA 2.949 54.525 52.037 -0.770 0.000 0.623 55 A CB -1.144 17.746 19.000 -0.182 0.000 0.826 55 A HN 1.171 nan 8.150 nan 0.000 0.444 56 A N -1.285 121.234 122.820 -0.502 0.000 1.927 56 A HA -0.296 4.024 4.320 -0.000 0.000 0.220 56 A C 2.166 179.111 177.584 -1.064 0.000 1.185 56 A CA 2.472 54.065 52.037 -0.740 0.000 0.639 56 A CB -0.607 18.076 19.000 -0.527 0.000 0.820 56 A HN 0.542 nan 8.150 nan 0.000 0.451 57 Q N -0.398 119.024 119.800 -0.630 0.000 2.050 57 Q HA -0.027 4.313 4.340 -0.000 0.000 0.202 57 Q C 2.167 177.945 176.000 -0.371 0.000 0.980 57 Q CA 2.174 57.743 55.803 -0.390 0.000 0.840 57 Q CB -0.770 27.832 28.738 -0.227 0.000 0.898 57 Q HN 0.579 nan 8.270 nan 0.000 0.424 58 A N -0.572 121.976 122.820 -0.453 0.000 1.892 58 A HA -0.186 4.134 4.320 -0.000 0.000 0.218 58 A C 2.299 179.749 177.584 -0.224 0.000 1.188 58 A CA 1.936 53.790 52.037 -0.305 0.000 0.631 58 A CB -1.006 17.801 19.000 -0.322 0.000 0.822 58 A HN 0.268 nan 8.150 nan 0.000 0.447 59 V N -1.068 118.672 119.914 -0.290 0.000 2.261 59 V HA -0.276 3.844 4.120 -0.000 0.000 0.246 59 V C 2.431 178.485 176.094 -0.067 0.000 1.047 59 V CA 2.016 64.239 62.300 -0.129 0.000 1.015 59 V CB -1.218 30.459 31.823 -0.244 0.000 0.642 59 V HN 0.662 nan 8.190 nan 0.000 0.446 60 Y N 0.875 121.077 120.300 -0.163 0.000 2.315 60 Y HA -0.137 4.413 4.550 -0.000 0.000 0.288 60 Y C 2.456 178.260 175.900 -0.160 0.000 1.154 60 Y CA 0.670 58.655 58.100 -0.192 0.000 1.229 60 Y CB -1.173 37.174 38.460 -0.188 0.000 0.980 60 Y HN 0.346 nan 8.280 nan 0.000 0.540 61 N N 0.284 118.968 118.700 -0.027 0.000 2.207 61 N HA -0.112 4.628 4.740 -0.000 0.000 0.182 61 N C 1.902 177.331 175.510 -0.134 0.000 1.020 61 N CA 1.118 54.127 53.050 -0.068 0.000 0.858 61 N CB -0.282 38.157 38.487 -0.079 0.000 0.991 61 N HN 0.285 nan 8.380 nan 0.000 0.427 62 K N -0.054 120.204 120.400 -0.236 0.000 2.148 62 K HA 0.005 4.325 4.320 -0.000 0.000 0.204 62 K C -0.360 175.855 176.600 -0.643 0.000 1.050 62 K CA 1.040 57.021 56.287 -0.511 0.000 0.942 62 K CB 0.042 32.100 32.500 -0.738 0.000 0.724 62 K HN 0.016 nan 8.250 nan 0.000 0.446 63 F N -0.016 119.881 119.950 -0.088 0.000 2.622 63 F HA 0.343 4.870 4.527 -0.000 0.000 0.338 63 F C -2.172 173.389 175.800 -0.398 0.000 1.334 63 F CA -2.463 55.413 58.000 -0.206 0.000 1.179 63 F CB 1.629 40.386 39.000 -0.406 0.000 1.471 63 F HN -0.053 nan 8.300 nan 0.000 0.576 64 P HA -0.203 nan 4.420 nan 0.000 0.220 64 P C 1.610 178.841 177.300 -0.114 0.000 1.148 64 P CA 1.309 64.365 63.100 -0.072 0.000 0.803 64 P CB -0.245 31.452 31.700 -0.005 0.000 0.782 65 Y N -0.342 119.937 120.300 -0.034 0.000 2.384 65 Y HA -0.186 4.364 4.550 -0.000 0.000 0.289 65 Y C 1.892 177.629 175.900 -0.272 0.000 1.152 65 Y CA 1.494 59.515 58.100 -0.131 0.000 1.258 65 Y CB -2.456 35.949 38.460 -0.091 0.000 0.979 65 Y HN -0.028 nan 8.280 nan 0.000 0.549 66 T N -2.691 111.426 114.554 -0.729 0.000 3.035 66 T HA -0.106 4.244 4.350 -0.000 0.000 0.268 66 T C 1.440 175.889 174.700 -0.418 0.000 1.109 66 T CA 1.044 62.781 62.100 -0.605 0.000 1.119 66 T CB -0.899 67.431 68.868 -0.897 0.000 0.900 66 T HN 0.596 nan 8.240 nan 0.000 0.503 67 T N -0.495 113.818 114.554 -0.402 0.000 3.188 67 T HA 0.261 4.611 4.350 -0.000 0.000 0.250 67 T C 1.124 175.673 174.700 -0.251 0.000 1.077 67 T CA 0.147 62.010 62.100 -0.394 0.000 0.967 67 T CB -0.241 68.377 68.868 -0.418 0.000 1.006 67 T HN 0.690 nan 8.240 nan 0.000 0.552 68 Q N -0.725 118.945 119.800 -0.217 0.000 1.818 68 Q HA 0.388 4.728 4.340 -0.000 0.000 0.183 68 Q C 0.165 176.071 176.000 -0.157 0.000 0.734 68 Q CA -0.398 55.312 55.803 -0.154 0.000 0.833 68 Q CB -0.170 28.499 28.738 -0.116 0.000 1.217 68 Q HN 0.350 nan 8.270 nan 0.000 0.401 69 M N 2.474 121.908 119.600 -0.276 0.000 2.228 69 M HA 0.181 4.661 4.480 -0.000 0.000 0.351 69 M C -0.096 176.144 176.300 -0.100 0.000 1.233 69 M CA -0.037 55.082 55.300 -0.303 0.000 1.129 69 M CB 0.747 32.904 32.600 -0.738 0.000 1.604 69 M HN 0.120 nan 8.290 nan 0.000 0.457 70 Q N 1.818 121.616 119.800 -0.004 0.000 2.395 70 Q HA 0.477 4.817 4.340 -0.000 0.000 0.271 70 Q C 0.345 176.466 176.000 0.201 0.000 1.026 70 Q CA 0.442 56.290 55.803 0.075 0.000 0.900 70 Q CB 0.854 29.623 28.738 0.051 0.000 1.266 70 Q HN 0.963 nan 8.270 nan 0.000 0.430 71 G N 1.962 110.877 108.800 0.192 0.000 2.592 71 G HA2 -0.042 3.918 3.960 -0.000 0.000 0.685 71 G HA3 -0.042 3.918 3.960 -0.000 0.000 0.685 71 G C -2.486 172.528 174.900 0.191 0.000 1.278 71 G CA -0.809 44.418 45.100 0.212 0.000 0.822 71 G HN 0.377 nan 8.290 nan 0.000 0.652 72 P HA 0.005 nan 4.420 nan 0.000 0.229 72 P C 1.499 178.843 177.300 0.073 0.000 1.160 72 P CA 1.184 64.342 63.100 0.097 0.000 0.777 72 P CB 0.062 31.827 31.700 0.108 0.000 0.814 73 N N -1.372 117.326 118.700 -0.003 0.000 2.461 73 N HA -0.085 4.655 4.740 -0.000 0.000 0.188 73 N C -0.157 175.236 175.510 -0.194 0.000 1.134 73 N CA 0.371 53.372 53.050 -0.083 0.000 0.878 73 N CB -0.513 37.887 38.487 -0.144 0.000 0.972 73 N HN 0.173 nan 8.380 nan 0.000 0.456 74 Y N -0.412 119.943 120.300 0.092 0.000 2.621 74 Y HA 0.650 5.200 4.550 -0.000 0.000 0.334 74 Y C 0.369 176.201 175.900 -0.113 0.000 1.074 74 Y CA -1.467 56.601 58.100 -0.054 0.000 1.149 74 Y CB 1.385 39.815 38.460 -0.050 0.000 1.302 74 Y HN 0.007 nan 8.280 nan 0.000 0.501 75 A N 0.299 123.094 122.820 -0.041 0.000 3.159 75 A HA 0.591 4.911 4.320 -0.000 0.000 0.301 75 A C 1.000 178.433 177.584 -0.251 0.000 1.271 75 A CA 0.277 52.204 52.037 -0.183 0.000 0.998 75 A CB -1.121 17.691 19.000 -0.314 0.000 1.101 75 A HN 0.802 nan 8.150 nan 0.000 0.610 76 A N 0.122 122.864 122.820 -0.130 0.000 2.178 76 A HA 0.302 4.622 4.320 -0.000 0.000 0.211 76 A C 0.741 178.259 177.584 -0.110 0.000 1.157 76 A CA 0.920 52.874 52.037 -0.138 0.000 0.780 76 A CB -0.094 18.855 19.000 -0.084 0.000 0.828 76 A HN 0.624 nan 8.150 nan 0.000 0.476 77 D N -3.122 117.227 120.400 -0.084 0.000 2.553 77 D HA 0.349 4.989 4.640 -0.000 0.000 0.249 77 D C 0.653 176.911 176.300 -0.069 0.000 1.062 77 D CA -0.671 53.291 54.000 -0.064 0.000 1.085 77 D CB 0.268 41.050 40.800 -0.030 0.000 1.350 77 D HN -0.161 nan 8.370 nan 0.000 0.575 78 Q N -0.147 119.623 119.800 -0.049 0.000 2.050 78 Q HA -0.142 4.198 4.340 -0.000 0.000 0.202 78 Q C 2.033 178.015 176.000 -0.030 0.000 0.980 78 Q CA 1.888 57.666 55.803 -0.041 0.000 0.840 78 Q CB -0.209 28.513 28.738 -0.028 0.000 0.898 78 Q HN 0.550 nan 8.270 nan 0.000 0.424 79 R N -0.875 119.613 120.500 -0.020 0.000 2.096 79 R HA -0.163 4.177 4.340 -0.000 0.000 0.240 79 R C 2.019 178.312 176.300 -0.011 0.000 1.139 79 R CA 1.759 57.853 56.100 -0.011 0.000 0.952 79 R CB -0.798 29.502 30.300 -0.000 0.000 0.854 79 R HN 0.443 nan 8.270 nan 0.000 0.436 80 G N 0.695 109.485 108.800 -0.016 0.000 2.394 80 G HA2 -0.209 3.751 3.960 -0.000 0.000 0.214 80 G HA3 -0.209 3.751 3.960 -0.000 0.000 0.214 80 G C 1.331 176.218 174.900 -0.021 0.000 1.176 80 G CA 0.515 45.606 45.100 -0.015 0.000 0.786 80 G HN 0.314 nan 8.290 nan 0.000 0.533 81 K N 0.316 120.687 120.400 -0.048 0.000 2.147 81 K HA -0.060 4.260 4.320 -0.000 0.000 0.205 81 K C 2.012 178.628 176.600 0.027 0.000 1.049 81 K CA 1.196 57.477 56.287 -0.010 0.000 0.936 81 K CB -0.033 32.430 32.500 -0.062 0.000 0.722 81 K HN 0.163 nan 8.250 nan 0.000 0.446 82 D N 0.851 121.249 120.400 -0.004 0.000 2.097 82 D HA -0.116 4.524 4.640 -0.000 0.000 0.197 82 D C 1.805 178.088 176.300 -0.028 0.000 0.984 82 D CA 1.007 54.998 54.000 -0.014 0.000 0.826 82 D CB 0.039 40.828 40.800 -0.018 0.000 0.973 82 D HN 0.005 nan 8.370 nan 0.000 0.460 83 K N 0.554 120.942 120.400 -0.021 0.000 2.032 83 K HA -0.110 4.210 4.320 -0.000 0.000 0.209 83 K C 2.340 178.933 176.600 -0.012 0.000 1.048 83 K CA 0.441 56.711 56.287 -0.028 0.000 0.927 83 K CB -1.044 31.452 32.500 -0.007 0.000 0.712 83 K HN 0.225 nan 8.250 nan 0.000 0.441 84 C N 0.990 120.304 119.300 0.023 0.000 2.429 84 C HA -0.035 4.425 4.460 -0.000 0.000 0.277 84 C C 2.858 177.847 174.990 -0.002 0.000 1.262 84 C CA 1.083 60.122 59.018 0.036 0.000 1.733 84 C CB -0.943 26.845 27.740 0.080 0.000 2.010 84 C HN 0.532 nan 8.230 nan 0.000 0.483 85 A N 0.380 123.192 122.820 -0.014 0.000 1.877 85 A HA -0.190 4.130 4.320 -0.000 0.000 0.216 85 A C 2.375 179.906 177.584 -0.088 0.000 1.186 85 A CA 1.773 53.783 52.037 -0.045 0.000 0.620 85 A CB -0.867 18.115 19.000 -0.030 0.000 0.822 85 A HN 0.717 nan 8.150 nan 0.000 0.443 86 R N -0.264 120.147 120.500 -0.147 0.000 2.112 86 R HA -0.247 4.093 4.340 -0.000 0.000 0.242 86 R C 1.595 177.571 176.300 -0.541 0.000 1.137 86 R CA 2.350 58.237 56.100 -0.355 0.000 0.944 86 R CB -0.554 29.527 30.300 -0.365 0.000 0.857 86 R HN 0.504 nan 8.270 nan 0.000 0.435 87 D N 0.143 120.392 120.400 -0.252 0.000 2.117 87 D HA -0.151 4.489 4.640 -0.000 0.000 0.197 87 D C 1.936 178.392 176.300 0.260 0.000 0.987 87 D CA 1.328 55.334 54.000 0.009 0.000 0.829 87 D CB -0.226 40.795 40.800 0.368 0.000 0.961 87 D HN 0.355 nan 8.370 nan 0.000 0.460 88 I N 0.871 121.562 120.570 0.202 0.000 2.226 88 I HA -0.165 4.005 4.170 -0.000 0.000 0.245 88 I C 2.531 178.763 176.117 0.193 0.000 1.100 88 I CA 1.203 62.640 61.300 0.229 0.000 1.374 88 I CB -0.573 37.470 38.000 0.071 0.000 1.057 88 I HN 0.029 nan 8.210 nan 0.000 0.413 89 G N 0.674 109.511 108.800 0.062 0.000 2.553 89 G HA2 -0.305 3.655 3.960 -0.000 0.000 0.218 89 G HA3 -0.305 3.655 3.960 -0.000 0.000 0.218 89 G C 1.447 176.448 174.900 0.168 0.000 1.195 89 G CA 0.937 46.071 45.100 0.055 0.000 0.779 89 G HN 0.202 nan 8.290 nan 0.000 0.577 90 Y N 0.208 120.532 120.300 0.039 0.000 2.069 90 Y HA -0.193 4.357 4.550 -0.000 0.000 0.278 90 Y C 2.703 178.564 175.900 -0.065 0.000 1.175 90 Y CA 0.835 58.908 58.100 -0.045 0.000 1.134 90 Y CB -1.506 36.907 38.460 -0.078 0.000 0.965 90 Y HN 0.304 nan 8.280 nan 0.000 0.498 91 Y N -0.930 119.481 120.300 0.184 0.000 2.081 91 Y HA -0.269 4.281 4.550 -0.000 0.000 0.280 91 Y C 2.566 178.509 175.900 0.072 0.000 1.163 91 Y CA 1.545 59.716 58.100 0.119 0.000 1.135 91 Y CB -0.966 37.579 38.460 0.142 0.000 0.970 91 Y HN 0.085 nan 8.280 nan 0.000 0.498 92 L N 0.367 121.731 121.223 0.236 0.000 2.012 92 L HA -0.224 4.116 4.340 -0.000 0.000 0.210 92 L C 2.545 179.415 176.870 0.000 0.000 1.073 92 L CA 1.828 56.743 54.840 0.126 0.000 0.748 92 L CB -0.680 41.445 42.059 0.111 0.000 0.891 92 L HN 0.112 nan 8.230 nan 0.000 0.431 93 R N -1.344 119.113 120.500 -0.071 0.000 2.080 93 R HA -0.208 4.132 4.340 -0.000 0.000 0.236 93 R C 2.194 178.158 176.300 -0.560 0.000 1.137 93 R CA 2.054 57.966 56.100 -0.314 0.000 0.943 93 R CB -0.200 29.912 30.300 -0.313 0.000 0.846 93 R HN 0.265 nan 8.270 nan 0.000 0.431 94 M N 0.067 119.452 119.600 -0.359 0.000 2.106 94 M HA -0.152 4.327 4.480 -0.000 0.000 0.259 94 M C 2.279 178.505 176.300 -0.124 0.000 1.068 94 M CA 1.362 56.532 55.300 -0.216 0.000 1.100 94 M CB -0.801 31.752 32.600 -0.078 0.000 1.351 94 M HN 0.113 nan 8.290 nan 0.000 0.404 95 V N 0.425 120.307 119.914 -0.053 0.000 2.515 95 V HA -0.233 3.887 4.120 -0.000 0.000 0.250 95 V C 2.699 178.763 176.094 -0.050 0.000 1.058 95 V CA 2.103 64.397 62.300 -0.008 0.000 1.064 95 V CB -1.556 30.338 31.823 0.119 0.000 0.675 95 V HN 0.644 nan 8.190 nan 0.000 0.461 96 T N -1.841 112.676 114.554 -0.063 0.000 2.737 96 T HA -0.242 4.108 4.350 -0.000 0.000 0.265 96 T C 1.914 176.661 174.700 0.079 0.000 1.038 96 T CA 1.542 63.639 62.100 -0.006 0.000 1.144 96 T CB -0.557 68.311 68.868 -0.001 0.000 0.866 96 T HN 0.355 nan 8.240 nan 0.000 0.434 97 Y N 1.427 121.697 120.300 -0.050 0.000 2.151 97 Y HA -0.094 4.456 4.550 -0.000 0.000 0.284 97 Y C 3.282 179.087 175.900 -0.158 0.000 1.166 97 Y CA -0.213 57.848 58.100 -0.064 0.000 1.163 97 Y CB -1.600 36.849 38.460 -0.018 0.000 0.974 97 Y HN 0.373 nan 8.280 nan 0.000 0.511 98 C N -0.316 118.894 119.300 -0.150 0.000 2.413 98 C HA -0.183 4.277 4.460 -0.000 0.000 0.276 98 C C 2.944 177.677 174.990 -0.430 0.000 1.248 98 C CA 0.693 59.376 59.018 -0.559 0.000 1.742 98 C CB -1.513 25.405 27.740 -1.371 0.000 2.017 98 C HN 0.485 nan 8.230 nan 0.000 0.481 99 L N 0.464 121.565 121.223 -0.203 0.000 2.017 99 L HA -0.164 4.176 4.340 -0.000 0.000 0.208 99 L C 2.598 179.499 176.870 0.052 0.000 1.073 99 L CA 1.415 56.295 54.840 0.067 0.000 0.745 99 L CB -0.563 41.556 42.059 0.101 0.000 0.894 99 L HN 0.334 nan 8.230 nan 0.000 0.432 100 I N 0.102 120.695 120.570 0.039 0.000 2.127 100 I HA -0.285 3.885 4.170 -0.000 0.000 0.241 100 I C 2.644 178.769 176.117 0.014 0.000 1.075 100 I CA 1.767 63.093 61.300 0.043 0.000 1.334 100 I CB -1.080 36.953 38.000 0.056 0.000 1.040 100 I HN 0.225 nan 8.210 nan 0.000 0.405 101 A N 0.110 122.917 122.820 -0.021 0.000 2.119 101 A HA 0.229 4.548 4.320 -0.000 0.000 0.216 101 A C 1.841 179.401 177.584 -0.039 0.000 1.152 101 A CA 0.961 52.972 52.037 -0.043 0.000 0.708 101 A CB -0.669 18.287 19.000 -0.073 0.000 0.805 101 A HN 0.653 nan 8.150 nan 0.000 0.460 102 G N -2.071 106.726 108.800 -0.006 0.000 2.198 102 G HA2 0.244 4.204 3.960 -0.000 0.000 0.257 102 G HA3 0.244 4.204 3.960 -0.000 0.000 0.257 102 G C 0.536 175.465 174.900 0.049 0.000 1.042 102 G CA 0.441 45.569 45.100 0.046 0.000 0.791 102 G HN 1.856 nan 8.290 nan 0.000 0.502 103 G N -2.455 106.350 108.800 0.010 0.000 2.523 103 G HA2 0.703 4.663 3.960 -0.000 0.000 0.291 103 G HA3 0.703 4.663 3.960 -0.000 0.000 0.291 103 G C 0.564 175.379 174.900 -0.142 0.000 1.450 103 G CA 0.737 45.835 45.100 -0.003 0.000 0.790 103 G HN 1.270 nan 8.290 nan 0.000 0.496 104 T N -1.845 112.617 114.554 -0.153 0.000 3.160 104 T HA 0.194 4.543 4.350 -0.000 0.000 0.257 104 T C 2.339 176.926 174.700 -0.188 0.000 1.147 104 T CA 1.558 63.487 62.100 -0.285 0.000 1.064 104 T CB -0.022 68.481 68.868 -0.608 0.000 0.949 104 T HN 1.218 nan 8.240 nan 0.000 0.526 105 G N 3.095 111.797 108.800 -0.163 0.000 2.681 105 G HA2 -0.233 3.727 3.960 -0.000 0.000 0.220 105 G HA3 -0.233 3.727 3.960 -0.000 0.000 0.220 105 G C -0.555 174.208 174.900 -0.228 0.000 1.210 105 G CA 1.172 46.176 45.100 -0.161 0.000 0.783 105 G HN 0.473 nan 8.290 nan 0.000 0.609 106 P HA -0.087 nan 4.420 nan 0.000 0.216 106 P C 2.083 179.241 177.300 -0.237 0.000 1.150 106 P CA 1.264 64.175 63.100 -0.316 0.000 0.837 106 P CB -0.126 31.567 31.700 -0.010 0.000 0.786 107 M N -0.677 118.866 119.600 -0.095 0.000 2.099 107 M HA -0.153 4.327 4.480 -0.000 0.000 0.262 107 M C 1.329 177.614 176.300 -0.025 0.000 1.067 107 M CA 1.883 57.171 55.300 -0.019 0.000 1.124 107 M CB -0.555 32.075 32.600 0.050 0.000 1.353 107 M HN -0.185 nan 8.290 nan 0.000 0.410 108 D N 0.337 120.731 120.400 -0.010 0.000 2.149 108 D HA -0.252 4.388 4.640 -0.000 0.000 0.194 108 D C 1.757 178.006 176.300 -0.085 0.000 1.001 108 D CA 1.786 55.788 54.000 0.004 0.000 0.849 108 D CB -0.265 40.539 40.800 0.006 0.000 0.939 108 D HN 0.576 nan 8.370 nan 0.000 0.449 109 E N -1.202 118.862 120.200 -0.226 0.000 2.075 109 E HA -0.105 4.245 4.350 -0.000 0.000 0.190 109 E C 1.729 178.226 176.600 -0.173 0.000 0.969 109 E CA 0.369 56.605 56.400 -0.274 0.000 0.815 109 E CB 0.091 29.509 29.700 -0.470 0.000 0.776 109 E HN 0.229 nan 8.360 nan 0.000 0.457 110 Y N -0.174 120.100 120.300 -0.042 0.000 2.420 110 Y HA 0.102 4.652 4.550 -0.000 0.000 0.292 110 Y C 1.886 177.718 175.900 -0.114 0.000 1.119 110 Y CA 0.466 58.521 58.100 -0.074 0.000 1.229 110 Y CB -0.102 38.322 38.460 -0.061 0.000 1.026 110 Y HN 0.129 nan 8.280 nan 0.000 0.554 111 L N -1.822 119.405 121.223 0.006 0.000 2.614 111 L HA 0.111 4.451 4.340 -0.000 0.000 0.185 111 L C 1.857 178.677 176.870 -0.083 0.000 1.098 111 L CA 0.346 55.126 54.840 -0.099 0.000 0.852 111 L CB -0.131 41.786 42.059 -0.237 0.000 1.213 111 L HN -0.142 nan 8.230 nan 0.000 0.491 112 I N 1.676 122.219 120.570 -0.045 0.000 2.226 112 I HA -0.123 4.047 4.170 -0.000 0.000 0.245 112 I C 1.447 177.551 176.117 -0.022 0.000 1.100 112 I CA 0.934 62.221 61.300 -0.023 0.000 1.374 112 I CB -1.449 36.559 38.000 0.014 0.000 1.057 112 I HN 0.258 nan 8.210 nan 0.000 0.413 113 A N 0.938 123.748 122.820 -0.017 0.000 2.473 113 A HA 0.426 4.745 4.320 -0.000 0.000 0.282 113 A C 1.349 178.927 177.584 -0.009 0.000 1.163 113 A CA 0.727 52.756 52.037 -0.012 0.000 0.827 113 A CB -0.579 18.413 19.000 -0.013 0.000 1.098 113 A HN 0.755 nan 8.150 nan 0.000 0.515 114 G N 2.151 110.948 108.800 -0.006 0.000 2.195 114 G HA2 -0.235 3.725 3.960 -0.000 0.000 0.224 114 G HA3 -0.235 3.725 3.960 -0.000 0.000 0.224 114 G C 0.898 175.800 174.900 0.003 0.000 0.990 114 G CA 0.431 45.533 45.100 0.002 0.000 0.639 114 G HN 0.878 nan 8.290 nan 0.000 0.514 115 I N 2.136 122.699 120.570 -0.012 0.000 2.151 115 I HA -0.056 4.114 4.170 -0.000 0.000 0.243 115 I C 2.262 178.375 176.117 -0.007 0.000 1.080 115 I CA 2.576 63.865 61.300 -0.018 0.000 1.339 115 I CB -0.279 37.701 38.000 -0.034 0.000 1.039 115 I HN 0.263 nan 8.210 nan 0.000 0.409 116 D N 0.251 120.645 120.400 -0.010 0.000 2.133 116 D HA -0.230 4.410 4.640 -0.000 0.000 0.195 116 D C 2.137 178.438 176.300 0.002 0.000 0.997 116 D CA 1.480 55.473 54.000 -0.010 0.000 0.840 116 D CB -0.252 40.539 40.800 -0.015 0.000 0.947 116 D HN 0.440 nan 8.370 nan 0.000 0.452 117 E N 0.014 120.221 120.200 0.012 0.000 2.106 117 E HA -0.072 4.278 4.350 -0.000 0.000 0.192 117 E C 2.268 178.901 176.600 0.056 0.000 0.984 117 E CA 0.364 56.776 56.400 0.021 0.000 0.806 117 E CB -0.092 29.621 29.700 0.021 0.000 0.750 117 E HN 0.315 nan 8.360 nan 0.000 0.458 118 I N 1.109 121.734 120.570 0.091 0.000 2.163 118 I HA -0.283 3.887 4.170 -0.000 0.000 0.240 118 I C 1.788 178.027 176.117 0.204 0.000 1.081 118 I CA 0.945 62.364 61.300 0.199 0.000 1.353 118 I CB -0.265 37.823 38.000 0.147 0.000 1.054 118 I HN 0.107 nan 8.210 nan 0.000 0.407 119 N N 0.502 119.258 118.700 0.095 0.000 2.149 119 N HA -0.198 4.542 4.740 -0.000 0.000 0.188 119 N C 1.884 177.410 175.510 0.026 0.000 1.019 119 N CA 1.023 54.109 53.050 0.060 0.000 0.857 119 N CB -0.467 38.016 38.487 -0.006 0.000 0.997 119 N HN 0.308 nan 8.380 nan 0.000 0.426 120 R N 0.616 121.120 120.500 0.007 0.000 2.070 120 R HA -0.045 4.295 4.340 -0.000 0.000 0.233 120 R C 1.701 177.980 176.300 -0.036 0.000 1.137 120 R CA 1.537 57.623 56.100 -0.023 0.000 0.945 120 R CB -0.534 29.751 30.300 -0.026 0.000 0.845 120 R HN 0.129 nan 8.270 nan 0.000 0.430 121 T N 0.289 114.818 114.554 -0.041 0.000 2.746 121 T HA -0.110 4.240 4.350 -0.000 0.000 0.267 121 T C 1.116 175.624 174.700 -0.320 0.000 1.039 121 T CA 1.376 63.364 62.100 -0.187 0.000 1.142 121 T CB -0.166 68.554 68.868 -0.247 0.000 0.866 121 T HN 0.182 nan 8.240 nan 0.000 0.444 122 F N 0.778 120.723 119.950 -0.008 0.000 2.727 122 F HA 0.306 4.833 4.527 0.000 0.000 0.302 122 F C 1.043 176.830 175.800 -0.022 0.000 1.097 122 F CA -0.257 57.742 58.000 -0.001 0.000 1.330 122 F CB -0.145 38.870 39.000 0.025 0.000 1.084 122 F HN 0.087 nan 8.300 nan 0.000 0.578 123 E N 0.974 121.208 120.200 0.057 0.000 2.389 123 E HA -0.225 4.125 4.350 -0.000 0.000 0.243 123 E C -0.576 175.985 176.600 -0.065 0.000 1.154 123 E CA -0.054 56.334 56.400 -0.021 0.000 0.723 123 E CB -1.471 28.210 29.700 -0.032 0.000 1.261 123 E HN 0.352 nan 8.360 nan 0.000 0.390 124 L N 0.220 121.424 121.223 -0.032 0.000 2.375 124 L HA 0.342 4.682 4.340 -0.000 0.000 0.271 124 L C 0.762 177.331 176.870 -0.501 0.000 1.107 124 L CA -0.394 54.344 54.840 -0.169 0.000 0.806 124 L CB 1.532 43.706 42.059 0.192 0.000 1.146 124 L HN -0.012 nan 8.230 nan 0.000 0.447 125 S N 2.151 117.069 115.700 -1.302 0.000 2.457 125 S HA 0.383 4.853 4.470 -0.000 0.000 0.289 125 S C -1.799 172.421 174.600 -0.633 0.000 1.163 125 S CA -1.445 56.075 58.200 -1.134 0.000 1.078 125 S CB 1.456 63.584 63.200 -1.786 0.000 0.987 125 S HN 0.358 nan 8.310 nan 0.000 0.482 126 P HA -0.060 nan 4.420 nan 0.000 0.218 126 P C 1.491 178.767 177.300 -0.040 0.000 1.148 126 P CA 0.965 64.045 63.100 -0.033 0.000 0.822 126 P CB 0.052 31.722 31.700 -0.051 0.000 0.784 127 S N -1.403 114.187 115.700 -0.182 0.000 2.380 127 S HA -0.210 4.260 4.470 -0.000 0.000 0.229 127 S C 1.555 176.161 174.600 0.011 0.000 1.043 127 S CA 1.280 59.437 58.200 -0.072 0.000 1.038 127 S CB -1.020 62.105 63.200 -0.125 0.000 0.872 127 S HN 0.233 nan 8.310 nan 0.000 0.456 128 W N 0.710 121.812 121.300 -0.330 0.000 2.354 128 W HA -0.037 4.623 4.660 0.000 0.000 0.315 128 W C 2.143 178.511 176.519 -0.251 0.000 1.206 128 W CA 0.275 57.381 57.345 -0.398 0.000 1.290 128 W CB -1.805 27.318 29.460 -0.562 0.000 1.152 128 W HN 0.395 nan 8.180 nan 0.000 0.489 129 Y N 0.193 120.550 120.300 0.095 0.000 2.224 129 Y HA -0.181 4.369 4.550 -0.000 0.000 0.289 129 Y C 2.551 178.383 175.900 -0.113 0.000 1.146 129 Y CA 1.386 59.430 58.100 -0.093 0.000 1.182 129 Y CB -1.268 37.045 38.460 -0.245 0.000 0.983 129 Y HN -0.157 nan 8.280 nan 0.000 0.524 130 I N -0.115 120.527 120.570 0.120 0.000 2.194 130 I HA -0.330 3.840 4.170 -0.000 0.000 0.246 130 I C 2.470 178.652 176.117 0.108 0.000 1.093 130 I CA 1.767 63.120 61.300 0.089 0.000 1.355 130 I CB -0.268 37.794 38.000 0.103 0.000 1.046 130 I HN 0.206 nan 8.210 nan 0.000 0.413 131 E N 1.257 121.559 120.200 0.170 0.000 2.051 131 E HA -0.202 4.148 4.350 -0.000 0.000 0.192 131 E C 2.127 178.788 176.600 0.101 0.000 0.991 131 E CA 1.678 58.175 56.400 0.162 0.000 0.799 131 E CB -0.257 29.595 29.700 0.253 0.000 0.748 131 E HN 0.405 nan 8.360 nan 0.000 0.449 132 A N 0.695 123.541 122.820 0.044 0.000 1.884 132 A HA -0.245 4.075 4.320 -0.000 0.000 0.219 132 A C 2.363 180.000 177.584 0.090 0.000 1.197 132 A CA 2.081 54.125 52.037 0.013 0.000 0.637 132 A CB -1.076 17.892 19.000 -0.052 0.000 0.827 132 A HN 0.358 nan 8.150 nan 0.000 0.450 133 L N -1.240 120.013 121.223 0.049 0.000 2.046 133 L HA -0.195 4.145 4.340 -0.000 0.000 0.208 133 L C 2.594 179.521 176.870 0.097 0.000 1.077 133 L CA 1.835 56.720 54.840 0.074 0.000 0.747 133 L CB -0.494 41.588 42.059 0.039 0.000 0.896 133 L HN 0.339 nan 8.230 nan 0.000 0.432 134 K N -0.719 119.735 120.400 0.090 0.000 2.103 134 K HA -0.242 4.078 4.320 -0.000 0.000 0.207 134 K C 2.135 178.769 176.600 0.056 0.000 1.048 134 K CA 1.734 58.062 56.287 0.069 0.000 0.930 134 K CB -0.302 32.239 32.500 0.068 0.000 0.716 134 K HN 0.205 nan 8.250 nan 0.000 0.444 135 Y N 1.445 121.735 120.300 -0.017 0.000 2.163 135 Y HA -0.189 4.361 4.550 -0.000 0.000 0.288 135 Y C 1.795 177.673 175.900 -0.037 0.000 1.136 135 Y CA 1.402 59.481 58.100 -0.036 0.000 1.147 135 Y CB -0.120 38.313 38.460 -0.045 0.000 0.987 135 Y HN -0.071 nan 8.280 nan 0.000 0.509 136 I N 0.403 121.036 120.570 0.104 0.000 2.163 136 I HA -0.373 3.796 4.170 -0.000 0.000 0.243 136 I C 2.413 178.474 176.117 -0.094 0.000 1.085 136 I CA 1.764 63.089 61.300 0.041 0.000 1.347 136 I CB -0.500 37.605 38.000 0.175 0.000 1.044 136 I HN 0.205 nan 8.210 nan 0.000 0.408 137 K N 0.868 121.234 120.400 -0.056 0.000 2.020 137 K HA -0.214 4.106 4.320 -0.000 0.000 0.212 137 K C 2.226 178.535 176.600 -0.486 0.000 1.050 137 K CA 1.846 58.039 56.287 -0.157 0.000 0.929 137 K CB -0.343 32.141 32.500 -0.026 0.000 0.714 137 K HN 0.350 nan 8.250 nan 0.000 0.443 138 A N 1.180 123.786 122.820 -0.357 0.000 2.067 138 A HA -0.109 4.211 4.320 -0.000 0.000 0.219 138 A C 1.366 178.678 177.584 -0.454 0.000 1.158 138 A CA 1.370 53.192 52.037 -0.357 0.000 0.661 138 A CB -0.106 18.733 19.000 -0.268 0.000 0.801 138 A HN 0.295 nan 8.150 nan 0.000 0.452 139 N N -1.203 117.157 118.700 -0.568 0.000 2.177 139 N HA 0.029 4.769 4.740 -0.000 0.000 0.218 139 N C 0.794 176.149 175.510 -0.258 0.000 1.182 139 N CA 0.629 53.405 53.050 -0.456 0.000 0.882 139 N CB 0.139 38.225 38.487 -0.668 0.000 1.052 139 N HN 0.821 nan 8.380 nan 0.000 0.519 140 H N -0.268 118.740 119.070 -0.103 0.000 2.462 140 H HA 0.192 4.748 4.556 -0.000 0.000 0.292 140 H C 1.492 176.804 175.328 -0.026 0.000 1.049 140 H CA 0.960 56.986 56.048 -0.038 0.000 1.334 140 H CB -0.576 29.183 29.762 -0.004 0.000 1.404 140 H HN 0.086 nan 8.280 nan 0.000 0.544 141 G N 0.465 109.352 108.800 0.145 0.000 2.179 141 G HA2 -0.310 3.650 3.960 -0.000 0.000 0.257 141 G HA3 -0.310 3.650 3.960 -0.000 0.000 0.257 141 G C 0.062 175.078 174.900 0.193 0.000 1.010 141 G CA 0.497 45.669 45.100 0.120 0.000 0.736 141 G HN 0.472 nan 8.290 nan 0.000 0.513 142 L N 0.182 121.618 121.223 0.354 0.000 2.475 142 L HA 0.660 5.000 4.340 -0.000 0.000 0.253 142 L C 1.133 178.070 176.870 0.110 0.000 1.198 142 L CA 0.156 55.062 54.840 0.110 0.000 0.814 142 L CB 1.089 43.085 42.059 -0.106 0.000 1.134 142 L HN 0.506 nan 8.230 nan 0.000 0.478 143 S N -1.183 114.546 115.700 0.049 0.000 2.720 143 S HA 0.866 5.336 4.470 -0.000 0.000 0.287 143 S C -0.074 174.538 174.600 0.020 0.000 1.168 143 S CA -0.263 57.963 58.200 0.042 0.000 0.832 143 S CB 1.398 64.618 63.200 0.033 0.000 1.166 143 S HN 1.254 nan 8.310 nan 0.000 0.493 144 G N 1.306 110.117 108.800 0.017 0.000 2.575 144 G HA2 -0.259 3.701 3.960 -0.000 0.000 0.267 144 G HA3 -0.259 3.701 3.960 -0.000 0.000 0.267 144 G C 0.078 174.978 174.900 0.001 0.000 1.264 144 G CA 0.711 45.816 45.100 0.008 0.000 0.935 144 G HN 0.785 nan 8.290 nan 0.000 0.568 145 D N 0.375 120.773 120.400 -0.002 0.000 2.149 145 D HA 0.030 4.670 4.640 -0.000 0.000 0.198 145 D C 2.801 179.091 176.300 -0.017 0.000 0.990 145 D CA 2.320 56.315 54.000 -0.009 0.000 0.839 145 D CB -0.810 39.989 40.800 -0.003 0.000 0.948 145 D HN 0.863 nan 8.370 nan 0.000 0.460 146 A N 1.313 124.124 122.820 -0.015 0.000 1.873 146 A HA -0.166 4.154 4.320 -0.000 0.000 0.218 146 A C 2.370 179.910 177.584 -0.073 0.000 1.193 146 A CA 2.776 54.795 52.037 -0.030 0.000 0.629 146 A CB -0.967 18.017 19.000 -0.026 0.000 0.826 146 A HN 0.258 nan 8.150 nan 0.000 0.447 147 A N -0.658 122.124 122.820 -0.064 0.000 1.865 147 A HA -0.054 4.266 4.320 -0.000 0.000 0.217 147 A C 2.255 179.813 177.584 -0.043 0.000 1.191 147 A CA 2.103 54.095 52.037 -0.074 0.000 0.623 147 A CB -1.173 17.864 19.000 0.062 0.000 0.826 147 A HN 0.537 nan 8.150 nan 0.000 0.444 148 V N -0.012 119.887 119.914 -0.026 0.000 2.332 148 V HA -0.280 3.840 4.120 -0.000 0.000 0.248 148 V C 2.508 178.549 176.094 -0.087 0.000 1.055 148 V CA 2.333 64.612 62.300 -0.035 0.000 1.038 148 V CB -0.816 30.988 31.823 -0.031 0.000 0.651 148 V HN 0.691 nan 8.190 nan 0.000 0.450 149 E N 0.026 120.165 120.200 -0.102 0.000 2.072 149 E HA -0.193 4.157 4.350 -0.000 0.000 0.191 149 E C 2.327 178.794 176.600 -0.221 0.000 0.985 149 E CA 1.257 57.545 56.400 -0.187 0.000 0.801 149 E CB -0.174 29.476 29.700 -0.084 0.000 0.750 149 E HN 0.567 nan 8.360 nan 0.000 0.452 150 A N 1.509 124.289 122.820 -0.067 0.000 1.902 150 A HA -0.210 4.110 4.320 -0.000 0.000 0.217 150 A C 1.870 179.475 177.584 0.036 0.000 1.181 150 A CA 1.588 53.640 52.037 0.026 0.000 0.623 150 A CB -0.602 18.331 19.000 -0.111 0.000 0.818 150 A HN 0.231 nan 8.150 nan 0.000 0.443 151 N N 0.602 119.308 118.700 0.009 0.000 2.223 151 N HA -0.152 4.588 4.740 -0.000 0.000 0.185 151 N C 2.053 177.575 175.510 0.021 0.000 1.016 151 N CA 1.745 54.839 53.050 0.073 0.000 0.863 151 N CB -0.515 38.024 38.487 0.087 0.000 0.983 151 N HN 0.675 nan 8.380 nan 0.000 0.429 152 S N -0.020 115.606 115.700 -0.124 0.000 2.382 152 S HA -0.145 4.325 4.470 -0.000 0.000 0.228 152 S C 1.839 176.382 174.600 -0.095 0.000 1.027 152 S CA 0.791 58.883 58.200 -0.180 0.000 0.991 152 S CB -0.619 62.373 63.200 -0.347 0.000 0.823 152 S HN 0.300 nan 8.310 nan 0.000 0.469 153 Y N 1.822 122.169 120.300 0.078 0.000 2.314 153 Y HA 0.268 4.818 4.550 -0.000 0.000 0.293 153 Y C 2.295 178.317 175.900 0.203 0.000 1.129 153 Y CA 0.070 58.242 58.100 0.120 0.000 1.201 153 Y CB -0.753 37.745 38.460 0.064 0.000 0.999 153 Y HN 0.206 nan 8.280 nan 0.000 0.541 154 L N -0.293 121.111 121.223 0.301 0.000 2.017 154 L HA -0.218 4.122 4.340 -0.000 0.000 0.208 154 L C 1.899 178.892 176.870 0.204 0.000 1.073 154 L CA 1.477 56.462 54.840 0.243 0.000 0.745 154 L CB -0.465 41.714 42.059 0.201 0.000 0.894 154 L HN 0.147 nan 8.230 nan 0.000 0.432 155 D N -1.141 119.362 120.400 0.171 0.000 2.219 155 D HA -0.208 4.432 4.640 -0.000 0.000 0.205 155 D C 1.870 178.272 176.300 0.170 0.000 0.970 155 D CA 1.048 55.130 54.000 0.136 0.000 0.851 155 D CB -0.058 40.801 40.800 0.098 0.000 0.943 155 D HN 0.319 nan 8.370 nan 0.000 0.488 156 Y N 1.951 122.313 120.300 0.102 0.000 2.114 156 Y HA -0.188 4.362 4.550 -0.000 0.000 0.284 156 Y C 2.380 178.356 175.900 0.127 0.000 1.143 156 Y CA 1.815 59.983 58.100 0.113 0.000 1.135 156 Y CB -0.441 38.114 38.460 0.158 0.000 0.980 156 Y HN -0.051 nan 8.280 nan 0.000 0.499 157 A N 0.482 123.455 122.820 0.255 0.000 1.917 157 A HA -0.237 4.083 4.320 -0.000 0.000 0.219 157 A C 2.294 179.924 177.584 0.077 0.000 1.182 157 A CA 2.227 54.379 52.037 0.191 0.000 0.633 157 A CB -1.280 17.930 19.000 0.351 0.000 0.819 157 A HN 0.614 nan 8.150 nan 0.000 0.448 158 I N -0.149 120.467 120.570 0.076 0.000 2.127 158 I HA -0.289 3.881 4.170 -0.000 0.000 0.241 158 I C 2.276 178.393 176.117 0.001 0.000 1.075 158 I CA 1.416 62.741 61.300 0.042 0.000 1.334 158 I CB -0.479 37.556 38.000 0.058 0.000 1.040 158 I HN 0.334 nan 8.210 nan 0.000 0.405 159 N N 0.903 119.586 118.700 -0.028 0.000 2.205 159 N HA -0.143 4.597 4.740 -0.000 0.000 0.186 159 N C 1.803 177.250 175.510 -0.106 0.000 1.015 159 N CA 1.572 54.585 53.050 -0.062 0.000 0.862 159 N CB -0.185 38.256 38.487 -0.076 0.000 0.986 159 N HN 0.379 nan 8.380 nan 0.000 0.429 160 A N 0.295 123.015 122.820 -0.166 0.000 2.066 160 A HA 0.028 4.348 4.320 -0.000 0.000 0.218 160 A C 1.934 179.475 177.584 -0.072 0.000 1.157 160 A CA 0.693 52.629 52.037 -0.170 0.000 0.670 160 A CB -0.193 18.672 19.000 -0.225 0.000 0.804 160 A HN 0.223 nan 8.150 nan 0.000 0.453 161 L N 0.120 121.322 121.223 -0.035 0.000 2.700 161 L HA 0.179 4.519 4.340 -0.000 0.000 0.234 161 L C 0.544 177.406 176.870 -0.013 0.000 1.156 161 L CA 0.216 55.048 54.840 -0.012 0.000 0.946 161 L CB 0.059 42.126 42.059 0.013 0.000 1.216 161 L HN 0.475 nan 8.230 nan 0.000 0.493 162 S N 0.000 115.689 115.700 -0.019 0.000 2.498 162 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 162 S CA 0.000 58.194 58.200 -0.010 0.000 1.107 162 S CB 0.000 63.203 63.200 0.006 0.000 0.593 162 S HN 0.000 nan 8.310 nan 0.000 0.517