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 1jxv_1_D DATA FIRST_RESID 4 DATA SEQUENCE CERTFIAIKP DGVQRGLVGE IIKRFEQKGF RLVGLKFMQA SEDLLKEHYV DATA SEQUENCE DLKDRPFFAG LVKYMHSGPV VAMVWEGLNV VKTGRVMLGE TNPADSKPGT DATA SEQUENCE IRGDFCIQVG RNIIHGSDSV ESAEKEIGLW FHPEELVDYT SCAQNWIYE 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 4 C HA 0.000 nan 4.460 nan 0.000 0.325 4 C C 0.000 174.970 174.990 -0.033 0.000 1.270 4 C CA 0.000 58.977 59.018 -0.068 0.000 1.963 4 C CB 0.000 27.687 27.740 -0.088 0.000 2.134 5 E N 1.249 121.438 120.200 -0.019 0.000 2.415 5 E HA 0.347 4.698 4.350 0.001 0.000 0.262 5 E C -0.372 176.220 176.600 -0.012 0.000 1.038 5 E CA 0.493 56.888 56.400 -0.009 0.000 0.921 5 E CB 0.574 30.274 29.700 0.001 0.000 0.950 5 E HN 0.457 nan 8.360 nan 0.000 0.438 6 R N 1.585 122.077 120.500 -0.014 0.000 2.744 6 R HA 0.392 4.733 4.340 0.001 0.000 0.279 6 R C -0.968 175.329 176.300 -0.004 0.000 0.977 6 R CA -0.694 55.395 56.100 -0.019 0.000 0.906 6 R CB 2.362 32.646 30.300 -0.026 0.000 1.197 6 R HN 0.458 nan 8.270 nan 0.000 0.463 7 T N 1.095 115.648 114.554 -0.003 0.000 2.906 7 T HA 0.512 4.863 4.350 0.001 0.000 0.295 7 T C -1.654 173.094 174.700 0.079 0.000 1.075 7 T CA -0.560 61.561 62.100 0.034 0.000 1.005 7 T CB 0.933 69.793 68.868 -0.013 0.000 1.136 7 T HN 0.354 nan 8.240 nan 0.000 0.498 8 F N 4.058 123.996 119.950 -0.020 0.000 2.415 8 F HA 0.755 5.283 4.527 0.001 0.000 0.348 8 F C -1.086 174.698 175.800 -0.026 0.000 1.119 8 F CA -1.056 56.931 58.000 -0.023 0.000 1.069 8 F CB 0.455 39.471 39.000 0.027 0.000 1.124 8 F HN 0.408 nan 8.300 nan 0.000 0.472 9 I N 5.656 125.771 120.570 -0.760 0.000 2.466 9 I HA 0.574 4.745 4.170 0.001 0.000 0.289 9 I C -0.773 174.824 176.117 -0.867 0.000 1.026 9 I CA -0.483 60.423 61.300 -0.658 0.000 1.078 9 I CB 1.869 39.608 38.000 -0.434 0.000 1.249 9 I HN 0.768 nan 8.210 nan 0.000 0.429 10 A N 7.562 129.980 122.820 -0.669 0.000 2.318 10 A HA 0.754 5.075 4.320 0.001 0.000 0.317 10 A C -0.484 177.006 177.584 -0.157 0.000 1.159 10 A CA -0.501 51.241 52.037 -0.491 0.000 0.799 10 A CB 0.472 19.156 19.000 -0.525 0.000 1.194 10 A HN 0.655 nan 8.150 nan 0.000 0.479 11 I N 3.084 123.602 120.570 -0.086 0.000 2.379 11 I HA 0.120 4.291 4.170 0.001 0.000 0.290 11 I C 0.551 176.691 176.117 0.039 0.000 1.063 11 I CA -0.056 61.249 61.300 0.010 0.000 1.351 11 I CB 0.860 38.881 38.000 0.034 0.000 1.410 11 I HN 0.662 nan 8.210 nan 0.000 0.505 12 K N 7.296 127.743 120.400 0.078 0.000 2.120 12 K HA 0.202 4.523 4.320 0.001 0.000 0.245 12 K C -1.568 175.072 176.600 0.065 0.000 1.024 12 K CA -1.271 55.070 56.287 0.090 0.000 0.906 12 K CB 0.229 32.841 32.500 0.186 0.000 1.051 12 K HN 0.210 nan 8.250 nan 0.000 0.491 13 P HA -0.242 nan 4.420 nan 0.000 0.216 13 P C 0.495 177.843 177.300 0.080 0.000 1.150 13 P CA 1.528 64.602 63.100 -0.043 0.000 0.843 13 P CB 0.055 31.586 31.700 -0.281 0.000 0.787 14 D N -1.428 119.086 120.400 0.191 0.000 2.224 14 D HA -0.067 4.573 4.640 0.001 0.000 0.205 14 D C 2.135 178.501 176.300 0.109 0.000 0.965 14 D CA 1.450 55.559 54.000 0.182 0.000 0.852 14 D CB -1.402 39.535 40.800 0.228 0.000 0.947 14 D HN 0.155 nan 8.370 nan 0.000 0.494 15 G N 1.041 109.901 108.800 0.099 0.000 2.408 15 G HA2 -0.135 3.826 3.960 0.001 0.000 0.217 15 G HA3 -0.135 3.826 3.960 0.001 0.000 0.217 15 G C 1.872 176.793 174.900 0.035 0.000 1.150 15 G CA 0.909 46.041 45.100 0.053 0.000 0.776 15 G HN 0.281 nan 8.290 nan 0.000 0.542 16 V N 0.405 120.360 119.914 0.068 0.000 2.270 16 V HA -0.175 3.946 4.120 0.001 0.000 0.245 16 V C 2.932 179.062 176.094 0.061 0.000 1.043 16 V CA 1.696 64.046 62.300 0.083 0.000 1.014 16 V CB -0.491 31.434 31.823 0.171 0.000 0.645 16 V HN 0.252 nan 8.190 nan 0.000 0.447 17 Q N 0.208 120.048 119.800 0.066 0.000 2.152 17 Q HA -0.173 4.167 4.340 0.001 0.000 0.206 17 Q C 2.207 178.228 176.000 0.035 0.000 0.985 17 Q CA 1.490 57.325 55.803 0.054 0.000 0.863 17 Q CB -0.293 28.485 28.738 0.065 0.000 0.904 17 Q HN 0.580 nan 8.270 nan 0.000 0.422 18 R N -0.790 119.726 120.500 0.026 0.000 2.334 18 R HA 0.141 4.482 4.340 0.001 0.000 0.220 18 R C 0.620 176.902 176.300 -0.031 0.000 0.917 18 R CA 0.541 56.645 56.100 0.006 0.000 1.073 18 R CB 0.424 30.732 30.300 0.013 0.000 1.056 18 R HN 0.306 nan 8.270 nan 0.000 0.506 19 G N 1.678 110.459 108.800 -0.032 0.000 2.256 19 G HA2 -0.235 3.726 3.960 0.001 0.000 0.272 19 G HA3 -0.235 3.726 3.960 0.001 0.000 0.272 19 G C 0.303 175.137 174.900 -0.110 0.000 1.076 19 G CA -0.116 44.952 45.100 -0.055 0.000 0.882 19 G HN 0.331 nan 8.290 nan 0.000 0.497 20 L N -0.567 120.576 121.223 -0.132 0.000 2.808 20 L HA 0.193 4.534 4.340 0.001 0.000 0.246 20 L C 2.386 179.170 176.870 -0.144 0.000 1.153 20 L CA -0.222 54.477 54.840 -0.235 0.000 0.956 20 L CB 0.499 42.363 42.059 -0.325 0.000 1.270 20 L HN 0.203 nan 8.230 nan 0.000 0.528 21 V N 0.569 120.438 119.914 -0.075 0.000 2.295 21 V HA -0.182 3.939 4.120 0.001 0.000 0.246 21 V C 2.549 178.636 176.094 -0.011 0.000 1.049 21 V CA 2.348 64.630 62.300 -0.030 0.000 1.024 21 V CB -0.878 30.921 31.823 -0.039 0.000 0.648 21 V HN 0.583 nan 8.190 nan 0.000 0.447 22 G N -0.743 108.040 108.800 -0.028 0.000 2.408 22 G HA2 -0.257 3.704 3.960 0.001 0.000 0.217 22 G HA3 -0.257 3.704 3.960 0.001 0.000 0.217 22 G C 1.482 176.388 174.900 0.010 0.000 1.150 22 G CA 0.908 46.009 45.100 0.001 0.000 0.776 22 G HN 0.509 nan 8.290 nan 0.000 0.542 23 E N 0.635 120.809 120.200 -0.043 0.000 2.058 23 E HA -0.085 4.266 4.350 0.001 0.000 0.194 23 E C 2.412 179.027 176.600 0.024 0.000 0.997 23 E CA 0.898 57.272 56.400 -0.043 0.000 0.801 23 E CB -0.324 29.242 29.700 -0.224 0.000 0.746 23 E HN 0.505 nan 8.360 nan 0.000 0.450 24 I N -0.055 120.527 120.570 0.020 0.000 2.202 24 I HA -0.232 3.939 4.170 0.001 0.000 0.242 24 I C 2.237 178.475 176.117 0.202 0.000 1.091 24 I CA 0.912 62.284 61.300 0.118 0.000 1.368 24 I CB -0.198 37.864 38.000 0.103 0.000 1.058 24 I HN 0.150 nan 8.210 nan 0.000 0.410 25 I N 0.699 121.381 120.570 0.187 0.000 2.286 25 I HA -0.311 3.860 4.170 0.001 0.000 0.248 25 I C 2.582 178.833 176.117 0.223 0.000 1.115 25 I CA 1.303 62.776 61.300 0.288 0.000 1.392 25 I CB -0.325 37.850 38.000 0.292 0.000 1.065 25 I HN 0.203 nan 8.210 nan 0.000 0.418 26 K N 0.993 121.476 120.400 0.139 0.000 2.097 26 K HA -0.169 4.152 4.320 0.001 0.000 0.206 26 K C 2.283 178.903 176.600 0.034 0.000 1.049 26 K CA 1.110 57.452 56.287 0.092 0.000 0.933 26 K CB 0.062 32.600 32.500 0.063 0.000 0.717 26 K HN 0.178 nan 8.250 nan 0.000 0.442 27 R N -0.355 120.149 120.500 0.007 0.000 2.096 27 R HA -0.111 4.230 4.340 0.001 0.000 0.235 27 R C 2.206 178.335 176.300 -0.285 0.000 1.127 27 R CA 1.299 57.321 56.100 -0.131 0.000 0.968 27 R CB -0.517 29.681 30.300 -0.170 0.000 0.861 27 R HN 0.263 nan 8.270 nan 0.000 0.440 28 F N 1.317 121.070 119.950 -0.329 0.000 2.293 28 F HA -0.023 4.505 4.527 0.002 0.000 0.297 28 F C 2.391 177.983 175.800 -0.347 0.000 1.089 28 F CA 0.965 58.621 58.000 -0.573 0.000 1.377 28 F CB -0.062 37.943 39.000 -1.659 0.000 1.051 28 F HN 0.043 nan 8.300 nan 0.000 0.511 29 E N 0.168 120.381 120.200 0.020 0.000 2.028 29 E HA -0.257 4.094 4.350 0.001 0.000 0.191 29 E C 2.206 178.836 176.600 0.049 0.000 0.988 29 E CA 1.365 57.871 56.400 0.177 0.000 0.799 29 E CB -0.361 29.479 29.700 0.234 0.000 0.755 29 E HN 0.551 nan 8.360 nan 0.000 0.447 30 Q N 1.163 120.954 119.800 -0.015 0.000 2.291 30 Q HA -0.178 4.163 4.340 0.001 0.000 0.205 30 Q C 1.862 177.782 176.000 -0.132 0.000 0.970 30 Q CA 1.353 57.122 55.803 -0.057 0.000 0.876 30 Q CB -0.092 28.614 28.738 -0.054 0.000 0.935 30 Q HN -0.062 nan 8.270 nan 0.000 0.455 31 K N 0.584 120.858 120.400 -0.211 0.000 2.155 31 K HA -0.005 4.316 4.320 0.001 0.000 0.203 31 K C 1.095 177.437 176.600 -0.430 0.000 1.052 31 K CA 1.621 57.695 56.287 -0.355 0.000 0.948 31 K CB -0.120 32.085 32.500 -0.492 0.000 0.728 31 K HN 0.460 nan 8.250 nan 0.000 0.448 32 G N -1.628 106.990 108.800 -0.304 0.000 2.205 32 G HA2 -0.150 3.811 3.960 0.001 0.000 0.180 32 G HA3 -0.150 3.811 3.960 0.001 0.000 0.180 32 G C -0.219 174.623 174.900 -0.097 0.000 1.004 32 G CA -0.261 44.703 45.100 -0.226 0.000 0.670 32 G HN 0.100 nan 8.290 nan 0.000 0.496 33 F N 1.035 121.081 119.950 0.160 0.000 2.380 33 F HA 0.682 5.210 4.527 0.001 0.000 0.325 33 F C 1.134 177.222 175.800 0.479 0.000 1.136 33 F CA -0.916 57.271 58.000 0.311 0.000 1.171 33 F CB 0.793 39.999 39.000 0.343 0.000 1.230 33 F HN 0.002 nan 8.300 nan 0.000 0.554 34 R N 2.205 123.100 120.500 0.660 0.000 2.295 34 R HA 0.429 4.770 4.340 0.001 0.000 0.324 34 R C -1.290 175.100 176.300 0.151 0.000 0.968 34 R CA -1.097 55.206 56.100 0.338 0.000 0.837 34 R CB 1.004 31.333 30.300 0.049 0.000 1.133 34 R HN 0.563 nan 8.270 nan 0.000 0.450 35 L N 6.081 127.233 121.223 -0.118 0.000 2.418 35 L HA 0.054 4.395 4.340 0.001 0.000 0.274 35 L C 0.542 177.235 176.870 -0.295 0.000 1.135 35 L CA 0.578 54.977 54.840 -0.736 0.000 0.870 35 L CB 1.521 43.175 42.059 -0.675 0.000 1.154 35 L HN 0.621 nan 8.230 nan 0.000 0.462 36 V N 3.803 123.482 119.914 -0.392 0.000 3.635 36 V HA 0.632 4.753 4.120 0.001 0.000 0.266 36 V C 0.519 176.458 176.094 -0.260 0.000 1.316 36 V CA 0.759 62.932 62.300 -0.212 0.000 1.060 36 V CB 0.380 32.088 31.823 -0.192 0.000 0.820 36 V HN 0.809 nan 8.190 nan 0.000 0.447 37 G N 0.814 109.354 108.800 -0.434 0.000 2.731 37 G HA2 0.641 4.602 3.960 0.001 0.000 0.298 37 G HA3 0.641 4.602 3.960 0.001 0.000 0.298 37 G C -2.261 172.489 174.900 -0.249 0.000 1.424 37 G CA -0.418 44.420 45.100 -0.438 0.000 1.029 37 G HN 0.486 nan 8.290 nan 0.000 0.518 38 L N 0.798 122.082 121.223 0.102 0.000 2.513 38 L HA 0.890 5.231 4.340 0.001 0.000 0.261 38 L C -1.057 175.964 176.870 0.251 0.000 0.945 38 L CA -0.743 54.181 54.840 0.140 0.000 0.848 38 L CB 2.266 44.322 42.059 -0.006 0.000 1.334 38 L HN 0.645 nan 8.230 nan 0.000 0.407 39 K N 4.219 124.761 120.400 0.236 0.000 2.579 39 K HA 0.376 4.697 4.320 0.001 0.000 0.257 39 K C -2.334 174.402 176.600 0.228 0.000 0.950 39 K CA -0.497 55.902 56.287 0.187 0.000 0.862 39 K CB 1.193 33.722 32.500 0.049 0.000 1.317 39 K HN 0.458 nan 8.250 nan 0.000 0.436 40 F N 6.716 126.683 119.950 0.028 0.000 2.426 40 F HA 0.574 5.102 4.527 0.001 0.000 0.348 40 F C -0.654 175.156 175.800 0.015 0.000 1.124 40 F CA -0.445 57.568 58.000 0.021 0.000 1.008 40 F CB 0.963 39.972 39.000 0.014 0.000 1.139 40 F HN 0.534 nan 8.300 nan 0.000 0.452 41 M N 3.800 123.225 119.600 -0.291 0.000 2.683 41 M HA 0.467 4.948 4.480 0.001 0.000 0.274 41 M C -1.890 174.215 176.300 -0.324 0.000 1.272 41 M CA -1.035 54.116 55.300 -0.248 0.000 0.833 41 M CB 2.346 34.903 32.600 -0.070 0.000 1.708 41 M HN 0.538 nan 8.290 nan 0.000 0.463 42 Q N 1.693 121.346 119.800 -0.246 0.000 2.368 42 Q HA 0.685 5.025 4.340 0.001 0.000 0.256 42 Q C -0.873 175.054 176.000 -0.121 0.000 0.980 42 Q CA -0.392 55.282 55.803 -0.215 0.000 0.887 42 Q CB 1.680 30.264 28.738 -0.257 0.000 1.221 42 Q HN 0.831 nan 8.270 nan 0.000 0.458 43 A N 3.316 126.098 122.820 -0.064 0.000 2.520 43 A HA 0.284 4.605 4.320 0.001 0.000 0.245 43 A C 0.243 177.838 177.584 0.019 0.000 1.072 43 A CA 0.056 52.032 52.037 -0.102 0.000 0.761 43 A CB 0.157 19.106 19.000 -0.085 0.000 1.004 43 A HN 0.867 nan 8.150 nan 0.000 0.499 44 S N 2.099 117.753 115.700 -0.078 0.000 2.585 44 S HA 0.124 4.594 4.470 0.001 0.000 0.273 44 S C 0.704 175.214 174.600 -0.150 0.000 1.339 44 S CA 0.112 58.287 58.200 -0.042 0.000 1.028 44 S CB 0.613 63.744 63.200 -0.114 0.000 0.906 44 S HN 0.711 nan 8.310 nan 0.000 0.528 45 E N 1.230 121.234 120.200 -0.327 0.000 2.160 45 E HA -0.191 4.160 4.350 0.001 0.000 0.195 45 E C 0.957 177.457 176.600 -0.167 0.000 0.991 45 E CA 1.439 57.658 56.400 -0.302 0.000 0.810 45 E CB -0.198 29.263 29.700 -0.398 0.000 0.742 45 E HN 0.686 nan 8.360 nan 0.000 0.466 46 D N 0.936 121.244 120.400 -0.154 0.000 2.084 46 D HA -0.138 4.503 4.640 0.001 0.000 0.194 46 D C 2.014 178.231 176.300 -0.138 0.000 0.990 46 D CA 0.595 54.528 54.000 -0.112 0.000 0.826 46 D CB -0.343 40.392 40.800 -0.108 0.000 0.971 46 D HN 0.071 nan 8.370 nan 0.000 0.453 47 L N 0.669 121.759 121.223 -0.222 0.000 2.042 47 L HA -0.138 4.202 4.340 0.001 0.000 0.210 47 L C 2.098 178.775 176.870 -0.322 0.000 1.076 47 L CA 1.505 56.131 54.840 -0.356 0.000 0.749 47 L CB -0.601 41.130 42.059 -0.546 0.000 0.893 47 L HN 0.033 nan 8.230 nan 0.000 0.432 48 L N -0.803 120.285 121.223 -0.226 0.000 2.141 48 L HA -0.194 4.147 4.340 0.001 0.000 0.209 48 L C 2.592 179.497 176.870 0.057 0.000 1.094 48 L CA 1.310 56.100 54.840 -0.084 0.000 0.763 48 L CB -0.526 41.528 42.059 -0.009 0.000 0.908 48 L HN 0.265 nan 8.230 nan 0.000 0.437 49 K N -0.548 119.878 120.400 0.044 0.000 2.097 49 K HA -0.160 4.161 4.320 0.001 0.000 0.205 49 K C 2.106 178.834 176.600 0.213 0.000 1.050 49 K CA 0.853 57.271 56.287 0.219 0.000 0.938 49 K CB 0.015 32.634 32.500 0.199 0.000 0.718 49 K HN 0.130 nan 8.250 nan 0.000 0.442 50 E N 0.225 120.461 120.200 0.060 0.000 2.107 50 E HA -0.172 4.179 4.350 0.001 0.000 0.191 50 E C 1.864 178.477 176.600 0.023 0.000 0.982 50 E CA 1.193 57.604 56.400 0.017 0.000 0.809 50 E CB -0.065 29.596 29.700 -0.065 0.000 0.756 50 E HN 0.367 nan 8.360 nan 0.000 0.459 51 H N -1.069 117.932 119.070 -0.114 0.000 2.321 51 H HA -0.127 4.430 4.556 0.001 0.000 0.300 51 H C 0.347 175.587 175.328 -0.148 0.000 1.087 51 H CA 1.473 57.414 56.048 -0.178 0.000 1.319 51 H CB -0.016 29.572 29.762 -0.289 0.000 1.379 51 H HN 0.044 nan 8.280 nan 0.000 0.501 52 Y N 0.142 120.576 120.300 0.223 0.000 2.897 52 Y HA 0.181 4.732 4.550 0.001 0.000 0.372 52 Y C 1.355 177.453 175.900 0.331 0.000 1.034 52 Y CA -0.203 58.050 58.100 0.255 0.000 1.627 52 Y CB 0.208 38.843 38.460 0.292 0.000 1.474 52 Y HN 0.143 nan 8.280 nan 0.000 0.517 53 V N -0.108 119.964 119.914 0.263 0.000 2.719 53 V HA -0.164 3.956 4.120 0.001 0.000 0.252 53 V C 1.254 177.385 176.094 0.062 0.000 1.065 53 V CA 1.849 64.234 62.300 0.142 0.000 1.086 53 V CB 0.133 31.990 31.823 0.057 0.000 0.700 53 V HN 0.346 nan 8.190 nan 0.000 0.467 54 D N 0.173 120.630 120.400 0.096 0.000 2.378 54 D HA 0.004 4.644 4.640 0.001 0.000 0.222 54 D C 1.276 177.612 176.300 0.061 0.000 0.980 54 D CA 0.990 55.029 54.000 0.066 0.000 0.907 54 D CB 0.006 40.860 40.800 0.090 0.000 0.899 54 D HN 0.475 nan 8.370 nan 0.000 0.527 55 L N -0.461 120.824 121.223 0.104 0.000 3.014 55 L HA 0.259 4.600 4.340 0.001 0.000 0.263 55 L C 1.815 178.559 176.870 -0.210 0.000 1.207 55 L CA -0.240 54.622 54.840 0.037 0.000 1.017 55 L CB 0.331 42.515 42.059 0.209 0.000 1.360 55 L HN -0.200 nan 8.230 nan 0.000 0.560 56 K N 0.890 121.023 120.400 -0.444 0.000 2.152 56 K HA -0.171 4.150 4.320 0.001 0.000 0.206 56 K C 1.039 177.129 176.600 -0.849 0.000 1.048 56 K CA 1.702 57.317 56.287 -1.120 0.000 0.933 56 K CB 0.258 32.397 32.500 -0.603 0.000 0.721 56 K HN 0.287 nan 8.250 nan 0.000 0.447 57 D N -0.077 120.060 120.400 -0.439 0.000 2.379 57 D HA 0.006 4.647 4.640 0.001 0.000 0.208 57 D C 0.058 176.214 176.300 -0.240 0.000 1.065 57 D CA 0.105 53.932 54.000 -0.288 0.000 0.848 57 D CB 0.316 41.006 40.800 -0.184 0.000 0.949 57 D HN 0.100 nan 8.370 nan 0.000 0.509 58 R N 1.737 122.056 120.500 -0.301 0.000 2.738 58 R HA 0.100 4.440 4.340 0.001 0.000 0.268 58 R C -1.373 174.711 176.300 -0.361 0.000 1.062 58 R CA -0.830 55.052 56.100 -0.364 0.000 1.158 58 R CB -0.106 29.788 30.300 -0.676 0.000 1.046 58 R HN 0.020 nan 8.270 nan 0.000 0.493 59 P HA -0.086 nan 4.420 nan 0.000 0.217 59 P C 1.239 178.527 177.300 -0.020 0.000 1.154 59 P CA 1.180 64.235 63.100 -0.075 0.000 0.841 59 P CB -0.149 31.568 31.700 0.028 0.000 0.790 60 F N -1.601 118.399 119.950 0.083 0.000 2.494 60 F HA -0.011 4.517 4.527 0.001 0.000 0.298 60 F C 2.050 177.898 175.800 0.080 0.000 1.106 60 F CA -0.151 57.885 58.000 0.060 0.000 1.452 60 F CB -2.015 37.000 39.000 0.025 0.000 1.085 60 F HN -0.232 nan 8.300 nan 0.000 0.569 61 F N 2.281 122.015 119.950 -0.360 0.000 2.063 61 F HA -0.313 4.215 4.527 0.001 0.000 0.298 61 F C 2.438 178.226 175.800 -0.021 0.000 1.105 61 F CA 1.964 59.842 58.000 -0.203 0.000 1.215 61 F CB -0.891 37.957 39.000 -0.253 0.000 0.972 61 F HN 0.100 nan 8.300 nan 0.000 0.483 62 A N 0.209 123.094 122.820 0.109 0.000 1.892 62 A HA -0.138 4.183 4.320 0.001 0.000 0.218 62 A C 2.502 180.070 177.584 -0.026 0.000 1.188 62 A CA 2.013 54.065 52.037 0.025 0.000 0.631 62 A CB -1.862 17.195 19.000 0.095 0.000 0.822 62 A HN 0.568 nan 8.150 nan 0.000 0.447 63 G N -0.740 108.086 108.800 0.043 0.000 2.408 63 G HA2 -0.126 3.835 3.960 0.001 0.000 0.217 63 G HA3 -0.126 3.835 3.960 0.001 0.000 0.217 63 G C 1.581 176.522 174.900 0.067 0.000 1.150 63 G CA 0.838 45.978 45.100 0.066 0.000 0.776 63 G HN 0.419 nan 8.290 nan 0.000 0.542 64 L N 0.380 121.621 121.223 0.030 0.000 1.989 64 L HA -0.119 4.222 4.340 0.001 0.000 0.211 64 L C 2.990 179.844 176.870 -0.026 0.000 1.071 64 L CA 1.143 55.973 54.840 -0.016 0.000 0.749 64 L CB -0.229 41.736 42.059 -0.158 0.000 0.890 64 L HN 0.144 nan 8.230 nan 0.000 0.431 65 V N -0.442 119.364 119.914 -0.180 0.000 2.427 65 V HA -0.260 3.860 4.120 0.001 0.000 0.248 65 V C 2.452 178.536 176.094 -0.017 0.000 1.051 65 V CA 1.579 63.802 62.300 -0.128 0.000 1.048 65 V CB -0.486 31.126 31.823 -0.351 0.000 0.666 65 V HN 0.351 nan 8.190 nan 0.000 0.456 66 K N -0.238 120.164 120.400 0.003 0.000 2.057 66 K HA -0.190 4.131 4.320 0.001 0.000 0.207 66 K C 2.072 178.748 176.600 0.127 0.000 1.049 66 K CA 1.634 57.962 56.287 0.069 0.000 0.931 66 K CB -0.625 31.916 32.500 0.069 0.000 0.714 66 K HN 0.533 nan 8.250 nan 0.000 0.440 67 Y N 0.048 120.374 120.300 0.043 0.000 2.184 67 Y HA -0.074 4.477 4.550 0.001 0.000 0.290 67 Y C 1.678 177.624 175.900 0.077 0.000 1.129 67 Y CA 1.557 59.687 58.100 0.051 0.000 1.144 67 Y CB -0.110 38.370 38.460 0.034 0.000 0.995 67 Y HN -0.036 nan 8.280 nan 0.000 0.513 68 M N -0.412 119.101 119.600 -0.145 0.000 2.632 68 M HA -0.194 4.287 4.480 0.001 0.000 0.256 68 M C 1.686 177.946 176.300 -0.066 0.000 1.080 68 M CA 1.423 56.644 55.300 -0.132 0.000 1.084 68 M CB -1.119 31.587 32.600 0.176 0.000 1.439 68 M HN 0.532 nan 8.290 nan 0.000 0.509 69 H N -0.752 118.232 119.070 -0.143 0.000 2.648 69 H HA 0.091 4.648 4.556 0.001 0.000 0.265 69 H C 1.711 176.960 175.328 -0.132 0.000 0.961 69 H CA 0.881 56.859 56.048 -0.116 0.000 1.185 69 H CB 0.691 30.405 29.762 -0.080 0.000 1.449 69 H HN 0.348 nan 8.280 nan 0.000 0.523 70 S N -0.560 115.024 115.700 -0.193 0.000 2.555 70 S HA 0.159 4.630 4.470 0.001 0.000 0.230 70 S C 1.016 175.493 174.600 -0.206 0.000 0.978 70 S CA 0.501 58.597 58.200 -0.174 0.000 0.934 70 S CB 0.231 63.373 63.200 -0.097 0.000 0.766 70 S HN 0.520 nan 8.310 nan 0.000 0.533 71 G N 0.736 109.381 108.800 -0.258 0.000 2.506 71 G HA2 0.536 4.497 3.960 0.001 0.000 0.292 71 G HA3 0.536 4.497 3.960 0.001 0.000 0.292 71 G C -3.568 171.197 174.900 -0.226 0.000 1.425 71 G CA -1.111 43.866 45.100 -0.205 0.000 0.788 71 G HN 0.086 nan 8.290 nan 0.000 0.490 72 P HA 0.476 nan 4.420 nan 0.000 0.278 72 P C -0.061 177.124 177.300 -0.192 0.000 1.238 72 P CA -0.286 62.594 63.100 -0.366 0.000 0.794 72 P CB 1.717 32.979 31.700 -0.731 0.000 0.955 73 V N 0.059 119.879 119.914 -0.156 0.000 2.864 73 V HA 0.556 4.677 4.120 0.001 0.000 0.314 73 V C -0.422 175.737 176.094 0.110 0.000 1.073 73 V CA -1.040 61.268 62.300 0.013 0.000 0.956 73 V CB 1.988 33.839 31.823 0.047 0.000 1.023 73 V HN 0.216 nan 8.190 nan 0.000 0.435 74 V N 3.335 123.347 119.914 0.163 0.000 2.318 74 V HA 0.715 4.836 4.120 0.001 0.000 0.271 74 V C 0.790 176.899 176.094 0.025 0.000 1.030 74 V CA 0.161 62.573 62.300 0.188 0.000 0.844 74 V CB 0.708 32.630 31.823 0.167 0.000 1.015 74 V HN 1.285 nan 8.190 nan 0.000 0.460 75 A N 7.399 130.254 122.820 0.059 0.000 2.301 75 A HA 0.889 5.209 4.320 0.001 0.000 0.298 75 A C -0.263 177.440 177.584 0.198 0.000 1.185 75 A CA -0.331 51.712 52.037 0.009 0.000 0.830 75 A CB 0.501 19.605 19.000 0.173 0.000 1.112 75 A HN 0.815 nan 8.150 nan 0.000 0.508 76 M N 1.962 121.525 119.600 -0.063 0.000 2.572 76 M HA 0.491 4.971 4.480 0.001 0.000 0.299 76 M C -1.307 174.814 176.300 -0.299 0.000 1.205 76 M CA -0.712 54.497 55.300 -0.152 0.000 0.876 76 M CB 2.551 35.043 32.600 -0.181 0.000 1.728 76 M HN 0.301 nan 8.290 nan 0.000 0.458 77 V N 1.146 120.742 119.914 -0.530 0.000 2.487 77 V HA 0.491 4.612 4.120 0.001 0.000 0.298 77 V C -1.586 174.187 176.094 -0.533 0.000 1.028 77 V CA -0.465 61.573 62.300 -0.437 0.000 0.860 77 V CB 1.529 33.038 31.823 -0.524 0.000 0.991 77 V HN 0.799 nan 8.190 nan 0.000 0.427 78 W N 2.169 123.324 121.300 -0.241 0.000 2.689 78 W HA 0.700 5.361 4.660 0.002 0.000 0.340 78 W C 0.017 176.444 176.519 -0.155 0.000 1.060 78 W CA -0.419 56.815 57.345 -0.186 0.000 1.218 78 W CB 1.578 30.877 29.460 -0.267 0.000 1.410 78 W HN 0.505 nan 8.180 nan 0.000 0.528 79 E N 1.432 121.744 120.200 0.186 0.000 2.293 79 E HA 0.712 5.063 4.350 0.001 0.000 0.270 79 E C -0.326 176.420 176.600 0.244 0.000 0.879 79 E CA -0.625 55.836 56.400 0.102 0.000 0.756 79 E CB 1.931 31.650 29.700 0.031 0.000 1.208 79 E HN 0.663 nan 8.360 nan 0.000 0.428 80 G N 2.517 111.429 108.800 0.187 0.000 2.316 80 G HA2 0.098 4.059 3.960 0.001 0.000 0.296 80 G HA3 0.098 4.059 3.960 0.001 0.000 0.296 80 G C -1.404 173.672 174.900 0.293 0.000 1.399 80 G CA -1.023 44.327 45.100 0.415 0.000 0.833 80 G HN 0.558 nan 8.290 nan 0.000 0.565 81 L N 1.749 123.192 121.223 0.367 0.000 2.660 81 L HA 0.045 4.386 4.340 0.001 0.000 0.272 81 L C 0.799 177.834 176.870 0.275 0.000 1.194 81 L CA 0.518 55.509 54.840 0.253 0.000 0.945 81 L CB -0.224 42.036 42.059 0.335 0.000 1.212 81 L HN 0.804 nan 8.230 nan 0.000 0.490 82 N N 2.566 121.350 118.700 0.140 0.000 2.725 82 N HA -0.206 4.535 4.740 0.001 0.000 0.249 82 N C 0.953 176.503 175.510 0.067 0.000 1.103 82 N CA 0.994 54.107 53.050 0.104 0.000 0.707 82 N CB -0.794 37.766 38.487 0.122 0.000 1.043 82 N HN 0.559 nan 8.380 nan 0.000 0.553 83 V N -0.345 119.543 119.914 -0.044 0.000 2.594 83 V HA -0.180 3.941 4.120 0.001 0.000 0.253 83 V C 2.041 178.019 176.094 -0.194 0.000 1.069 83 V CA 2.058 64.130 62.300 -0.380 0.000 1.082 83 V CB 0.080 31.540 31.823 -0.604 0.000 0.680 83 V HN 0.281 nan 8.190 nan 0.000 0.469 84 V N -0.108 119.763 119.914 -0.071 0.000 2.307 84 V HA -0.186 3.935 4.120 0.001 0.000 0.245 84 V C 2.550 178.642 176.094 -0.004 0.000 1.045 84 V CA 2.322 64.607 62.300 -0.025 0.000 1.024 84 V CB -0.627 31.198 31.823 0.004 0.000 0.651 84 V HN 0.462 nan 8.190 nan 0.000 0.449 85 K N 0.066 120.473 120.400 0.013 0.000 2.062 85 K HA -0.048 4.273 4.320 0.001 0.000 0.205 85 K C 2.206 178.825 176.600 0.032 0.000 1.051 85 K CA 1.557 57.859 56.287 0.025 0.000 0.941 85 K CB -1.006 31.514 32.500 0.033 0.000 0.719 85 K HN 0.440 nan 8.250 nan 0.000 0.440 86 T N -0.055 114.532 114.554 0.055 0.000 2.746 86 T HA -0.103 4.248 4.350 0.001 0.000 0.267 86 T C 1.897 176.629 174.700 0.052 0.000 1.039 86 T CA 1.507 63.661 62.100 0.091 0.000 1.142 86 T CB -0.680 68.336 68.868 0.248 0.000 0.866 86 T HN 0.447 nan 8.240 nan 0.000 0.444 87 G N 1.388 110.204 108.800 0.026 0.000 2.440 87 G HA2 -0.248 3.713 3.960 0.001 0.000 0.218 87 G HA3 -0.248 3.713 3.960 0.001 0.000 0.218 87 G C 1.721 176.651 174.900 0.051 0.000 1.154 87 G CA 0.534 45.680 45.100 0.076 0.000 0.767 87 G HN 0.400 nan 8.290 nan 0.000 0.552 88 R N -0.438 120.076 120.500 0.023 0.000 2.081 88 R HA -0.014 4.327 4.340 0.001 0.000 0.235 88 R C 2.729 179.031 176.300 0.004 0.000 1.131 88 R CA 1.104 57.211 56.100 0.012 0.000 0.960 88 R CB -0.442 29.864 30.300 0.010 0.000 0.856 88 R HN 0.302 nan 8.270 nan 0.000 0.436 89 V N 1.054 120.968 119.914 -0.000 0.000 2.392 89 V HA -0.288 3.833 4.120 0.001 0.000 0.249 89 V C 2.237 178.307 176.094 -0.039 0.000 1.059 89 V CA 1.808 64.100 62.300 -0.013 0.000 1.051 89 V CB -0.350 31.468 31.823 -0.008 0.000 0.658 89 V HN 0.354 nan 8.190 nan 0.000 0.455 90 M N -0.907 118.652 119.600 -0.069 0.000 2.200 90 M HA -0.077 4.404 4.480 0.001 0.000 0.265 90 M C 2.078 178.328 176.300 -0.084 0.000 1.066 90 M CA 1.658 56.874 55.300 -0.139 0.000 1.127 90 M CB -0.318 32.084 32.600 -0.330 0.000 1.379 90 M HN 0.259 nan 8.290 nan 0.000 0.420 91 L N -0.208 121.004 121.223 -0.019 0.000 2.093 91 L HA 0.024 4.365 4.340 0.001 0.000 0.208 91 L C 1.247 178.127 176.870 0.017 0.000 1.085 91 L CA 0.799 55.658 54.840 0.031 0.000 0.755 91 L CB -1.423 40.666 42.059 0.050 0.000 0.904 91 L HN 0.542 nan 8.230 nan 0.000 0.435 92 G N 0.113 108.913 108.800 -0.000 0.000 2.728 92 G HA2 -0.205 3.756 3.960 0.001 0.000 0.294 92 G HA3 -0.205 3.756 3.960 0.001 0.000 0.294 92 G C -0.555 174.351 174.900 0.010 0.000 1.342 92 G CA -0.746 44.353 45.100 -0.002 0.000 0.866 92 G HN 0.155 nan 8.290 nan 0.000 0.534 93 E N -0.379 119.825 120.200 0.007 0.000 2.442 93 E HA 0.411 4.761 4.350 0.001 0.000 0.262 93 E C 1.828 178.442 176.600 0.024 0.000 1.004 93 E CA 0.843 57.252 56.400 0.014 0.000 0.928 93 E CB 0.522 30.226 29.700 0.007 0.000 0.937 93 E HN 0.540 nan 8.360 nan 0.000 0.446 94 T N 1.824 116.398 114.554 0.033 0.000 2.759 94 T HA -0.189 4.161 4.350 0.001 0.000 0.269 94 T C 0.662 175.380 174.700 0.032 0.000 1.042 94 T CA 1.326 63.454 62.100 0.047 0.000 1.140 94 T CB -0.228 68.676 68.868 0.061 0.000 0.864 94 T HN 0.339 nan 8.240 nan 0.000 0.455 95 N N 1.623 120.332 118.700 0.015 0.000 2.406 95 N HA 0.169 4.909 4.740 0.001 0.000 0.251 95 N C -2.223 173.289 175.510 0.004 0.000 1.069 95 N CA -2.300 50.751 53.050 0.002 0.000 0.947 95 N CB 1.578 40.060 38.487 -0.008 0.000 1.111 95 N HN -0.094 nan 8.380 nan 0.000 0.497 96 P HA -0.129 nan 4.420 nan 0.000 0.222 96 P C 0.503 177.801 177.300 -0.003 0.000 1.142 96 P CA 1.021 64.126 63.100 0.008 0.000 0.788 96 P CB 0.198 31.908 31.700 0.015 0.000 0.767 97 A N -0.475 122.341 122.820 -0.007 0.000 2.014 97 A HA -0.123 4.198 4.320 0.001 0.000 0.218 97 A C 1.639 179.216 177.584 -0.011 0.000 1.163 97 A CA 1.435 53.466 52.037 -0.010 0.000 0.652 97 A CB -0.711 18.282 19.000 -0.012 0.000 0.808 97 A HN 0.093 nan 8.150 nan 0.000 0.449 98 D N -0.110 120.285 120.400 -0.008 0.000 2.349 98 D HA 0.114 4.754 4.640 0.001 0.000 0.214 98 D C -0.003 176.291 176.300 -0.010 0.000 1.063 98 D CA 0.203 54.198 54.000 -0.008 0.000 0.847 98 D CB 0.210 41.008 40.800 -0.003 0.000 0.933 98 D HN 0.189 nan 8.370 nan 0.000 0.513 99 S N 1.598 117.292 115.700 -0.011 0.000 2.548 99 S HA 0.141 4.612 4.470 0.001 0.000 0.277 99 S C 0.562 175.144 174.600 -0.030 0.000 1.315 99 S CA -0.373 57.817 58.200 -0.017 0.000 1.050 99 S CB 1.427 64.620 63.200 -0.012 0.000 0.918 99 S HN -0.051 nan 8.310 nan 0.000 0.497 100 K N 2.856 123.235 120.400 -0.035 0.000 2.144 100 K HA 0.371 4.692 4.320 0.001 0.000 0.270 100 K C -2.629 173.932 176.600 -0.065 0.000 1.005 100 K CA -2.556 53.705 56.287 -0.044 0.000 0.932 100 K CB 0.194 32.670 32.500 -0.039 0.000 1.021 100 K HN 0.273 nan 8.250 nan 0.000 0.462 101 P HA -0.037 nan 4.420 nan 0.000 0.265 101 P C 0.718 177.958 177.300 -0.100 0.000 1.187 101 P CA 0.926 63.967 63.100 -0.098 0.000 0.766 101 P CB 0.425 32.074 31.700 -0.084 0.000 0.820 102 G N 1.009 109.730 108.800 -0.131 0.000 2.284 102 G HA2 -0.201 3.760 3.960 0.001 0.000 0.216 102 G HA3 -0.201 3.760 3.960 0.001 0.000 0.216 102 G C 0.387 175.214 174.900 -0.121 0.000 1.009 102 G CA 0.253 45.281 45.100 -0.119 0.000 0.625 102 G HN 0.833 nan 8.290 nan 0.000 0.501 103 T N -0.892 113.594 114.554 -0.112 0.000 2.881 103 T HA 0.737 5.088 4.350 0.001 0.000 0.278 103 T C 1.678 176.329 174.700 -0.081 0.000 0.982 103 T CA -0.089 61.960 62.100 -0.085 0.000 0.989 103 T CB 1.700 70.534 68.868 -0.056 0.000 1.058 103 T HN 0.203 nan 8.240 nan 0.000 0.529 104 I N 0.348 120.922 120.570 0.006 0.000 2.202 104 I HA -0.094 4.077 4.170 0.001 0.000 0.242 104 I C 3.083 179.288 176.117 0.148 0.000 1.091 104 I CA 1.162 62.552 61.300 0.150 0.000 1.368 104 I CB -0.241 37.876 38.000 0.195 0.000 1.058 104 I HN 0.649 nan 8.210 nan 0.000 0.410 105 R N 0.434 120.984 120.500 0.083 0.000 2.115 105 R HA -0.039 4.302 4.340 0.001 0.000 0.226 105 R C 2.361 178.667 176.300 0.010 0.000 1.100 105 R CA 1.166 57.310 56.100 0.074 0.000 0.980 105 R CB -0.557 29.778 30.300 0.059 0.000 0.875 105 R HN 0.430 nan 8.270 nan 0.000 0.445 106 G N 1.233 110.008 108.800 -0.041 0.000 2.418 106 G HA2 -0.237 3.724 3.960 0.001 0.000 0.217 106 G HA3 -0.237 3.724 3.960 0.001 0.000 0.217 106 G C 0.900 175.710 174.900 -0.151 0.000 1.158 106 G CA 0.798 45.851 45.100 -0.079 0.000 0.771 106 G HN 0.192 nan 8.290 nan 0.000 0.545 107 D N -0.275 119.949 120.400 -0.292 0.000 2.194 107 D HA 0.039 4.680 4.640 0.001 0.000 0.204 107 D C 1.452 177.433 176.300 -0.532 0.000 0.964 107 D CA 0.618 54.278 54.000 -0.566 0.000 0.846 107 D CB -0.020 40.134 40.800 -1.077 0.000 0.962 107 D HN 0.363 nan 8.370 nan 0.000 0.490 108 F N -0.303 119.650 119.950 0.005 0.000 2.728 108 F HA 0.192 4.720 4.527 0.002 0.000 0.314 108 F C 0.855 176.665 175.800 0.016 0.000 1.094 108 F CA -0.694 57.313 58.000 0.012 0.000 1.217 108 F CB 0.273 39.285 39.000 0.019 0.000 1.056 108 F HN -0.018 nan 8.300 nan 0.000 0.577 109 C N -1.960 117.428 119.300 0.147 0.000 3.332 109 C HA 0.689 5.150 4.460 0.001 0.000 0.329 109 C C 0.780 175.799 174.990 0.048 0.000 1.434 109 C CA -0.886 58.192 59.018 0.100 0.000 1.314 109 C CB 1.002 28.806 27.740 0.107 0.000 1.664 109 C HN 0.233 nan 8.230 nan 0.000 0.457 110 I N -0.090 120.500 120.570 0.033 0.000 3.873 110 I HA 0.230 4.401 4.170 0.001 0.000 0.284 110 I C 0.634 176.751 176.117 0.000 0.000 1.186 110 I CA 0.338 61.646 61.300 0.012 0.000 1.362 110 I CB 0.126 38.132 38.000 0.010 0.000 1.432 110 I HN 0.789 nan 8.210 nan 0.000 0.454 111 Q N 1.006 120.803 119.800 -0.006 0.000 2.342 111 Q HA 0.257 4.598 4.340 0.001 0.000 0.267 111 Q C 0.358 176.338 176.000 -0.033 0.000 1.038 111 Q CA -0.196 55.591 55.803 -0.026 0.000 0.832 111 Q CB 3.296 32.010 28.738 -0.039 0.000 1.323 111 Q HN 0.054 nan 8.270 nan 0.000 0.448 112 V N 3.755 123.641 119.914 -0.046 0.000 2.594 112 V HA -0.091 4.030 4.120 0.001 0.000 0.253 112 V C 1.349 177.400 176.094 -0.073 0.000 1.069 112 V CA 2.688 64.959 62.300 -0.049 0.000 1.082 112 V CB -0.295 31.488 31.823 -0.067 0.000 0.680 112 V HN 0.943 nan 8.190 nan 0.000 0.469 113 G N -0.294 108.440 108.800 -0.111 0.000 2.572 113 G HA2 -0.041 3.920 3.960 0.001 0.000 0.216 113 G HA3 -0.041 3.920 3.960 0.001 0.000 0.216 113 G C 1.010 175.781 174.900 -0.216 0.000 1.133 113 G CA -0.111 44.886 45.100 -0.171 0.000 0.791 113 G HN 0.431 nan 8.290 nan 0.000 0.538 114 R N 1.139 121.562 120.500 -0.128 0.000 2.748 114 R HA 0.142 4.483 4.340 0.001 0.000 0.283 114 R C -0.249 176.066 176.300 0.025 0.000 1.507 114 R CA -0.341 55.713 56.100 -0.077 0.000 1.666 114 R CB 0.217 30.471 30.300 -0.077 0.000 1.237 114 R HN 0.398 nan 8.270 nan 0.000 0.633 115 N N 1.078 119.816 118.700 0.064 0.000 2.321 115 N HA 0.037 4.778 4.740 0.001 0.000 0.242 115 N C 0.828 176.412 175.510 0.123 0.000 1.141 115 N CA -0.487 52.613 53.050 0.084 0.000 0.864 115 N CB 0.212 38.740 38.487 0.069 0.000 1.100 115 N HN 0.342 nan 8.380 nan 0.000 0.510 116 I N -1.086 119.570 120.570 0.143 0.000 4.054 116 I HA -0.295 3.876 4.170 0.001 0.000 0.121 116 I C -0.112 176.084 176.117 0.132 0.000 0.419 116 I CA 1.346 62.728 61.300 0.136 0.000 1.233 116 I CB -0.639 37.438 38.000 0.128 0.000 1.090 116 I HN 0.495 nan 8.210 nan 0.000 0.191 117 I N -1.958 118.697 120.570 0.142 0.000 2.984 117 I HA 0.387 4.558 4.170 0.001 0.000 0.303 117 I C -1.039 175.177 176.117 0.164 0.000 1.381 117 I CA -0.778 60.596 61.300 0.123 0.000 0.988 117 I CB 1.844 39.902 38.000 0.098 0.000 1.307 117 I HN 0.173 nan 8.210 nan 0.000 0.460 118 H N 3.960 123.057 119.070 0.045 0.000 2.600 118 H HA 0.812 5.369 4.556 0.002 0.000 0.357 118 H C -1.001 174.334 175.328 0.012 0.000 1.106 118 H CA -0.239 55.861 56.048 0.086 0.000 1.193 118 H CB 2.138 31.991 29.762 0.151 0.000 1.594 118 H HN 0.708 nan 8.280 nan 0.000 0.526 119 G N 2.155 110.490 108.800 -0.775 0.000 2.591 119 G HA2 0.399 4.360 3.960 0.001 0.000 0.306 119 G HA3 0.399 4.360 3.960 0.001 0.000 0.306 119 G C -0.986 173.574 174.900 -0.566 0.000 1.334 119 G CA -0.857 43.906 45.100 -0.562 0.000 0.981 119 G HN 0.684 nan 8.290 nan 0.000 0.491 120 S N 0.608 116.222 115.700 -0.144 0.000 2.558 120 S HA 0.037 4.508 4.470 0.001 0.000 0.293 120 S C 1.273 175.894 174.600 0.034 0.000 1.292 120 S CA 0.295 58.549 58.200 0.090 0.000 1.063 120 S CB 0.921 64.220 63.200 0.165 0.000 0.831 120 S HN 0.805 nan 8.310 nan 0.000 0.499 121 D N 0.533 120.981 120.400 0.081 0.000 2.346 121 D HA -0.012 4.628 4.640 0.001 0.000 0.206 121 D C 0.483 176.816 176.300 0.055 0.000 1.001 121 D CA 0.169 54.206 54.000 0.063 0.000 0.871 121 D CB 0.183 41.036 40.800 0.090 0.000 0.943 121 D HN 0.458 nan 8.370 nan 0.000 0.518 122 S N -1.098 114.638 115.700 0.061 0.000 2.607 122 S HA 0.334 4.804 4.470 0.001 0.000 0.273 122 S C 0.848 175.476 174.600 0.048 0.000 1.148 122 S CA -0.596 57.633 58.200 0.048 0.000 0.833 122 S CB 1.772 64.999 63.200 0.046 0.000 1.130 122 S HN -0.174 nan 8.310 nan 0.000 0.470 123 V N 1.434 121.370 119.914 0.036 0.000 2.392 123 V HA -0.205 3.916 4.120 0.001 0.000 0.249 123 V C 2.745 178.861 176.094 0.036 0.000 1.059 123 V CA 2.663 64.982 62.300 0.033 0.000 1.051 123 V CB -1.483 30.354 31.823 0.023 0.000 0.658 123 V HN 1.036 nan 8.190 nan 0.000 0.455 124 E N 1.814 122.035 120.200 0.035 0.000 2.112 124 E HA -0.162 4.188 4.350 0.001 0.000 0.190 124 E C 2.068 178.691 176.600 0.038 0.000 0.979 124 E CA 1.557 57.976 56.400 0.032 0.000 0.814 124 E CB -0.662 29.054 29.700 0.026 0.000 0.762 124 E HN 0.633 nan 8.360 nan 0.000 0.460 125 S N 0.460 116.190 115.700 0.050 0.000 2.453 125 S HA 0.102 4.573 4.470 0.001 0.000 0.231 125 S C 2.191 176.842 174.600 0.084 0.000 1.005 125 S CA 0.453 58.688 58.200 0.059 0.000 0.949 125 S CB -0.218 63.027 63.200 0.074 0.000 0.774 125 S HN 0.454 nan 8.310 nan 0.000 0.510 126 A N 2.383 125.257 122.820 0.091 0.000 1.873 126 A HA -0.068 4.253 4.320 0.001 0.000 0.215 126 A C 2.285 179.922 177.584 0.088 0.000 1.186 126 A CA 1.406 53.513 52.037 0.116 0.000 0.616 126 A CB -0.553 18.500 19.000 0.088 0.000 0.823 126 A HN 0.415 nan 8.150 nan 0.000 0.442 127 E N -0.051 120.183 120.200 0.056 0.000 2.106 127 E HA -0.166 4.185 4.350 0.001 0.000 0.192 127 E C 1.913 178.534 176.600 0.035 0.000 0.984 127 E CA 1.331 57.755 56.400 0.041 0.000 0.806 127 E CB -0.293 29.425 29.700 0.029 0.000 0.750 127 E HN 0.579 nan 8.360 nan 0.000 0.458 128 K N 1.135 121.552 120.400 0.030 0.000 2.009 128 K HA -0.160 4.161 4.320 0.001 0.000 0.210 128 K C 2.013 178.622 176.600 0.014 0.000 1.049 128 K CA 1.608 57.904 56.287 0.016 0.000 0.929 128 K CB -0.007 32.497 32.500 0.007 0.000 0.714 128 K HN 0.088 nan 8.250 nan 0.000 0.440 129 E N -0.252 119.954 120.200 0.010 0.000 2.107 129 E HA -0.103 4.247 4.350 0.001 0.000 0.191 129 E C 2.032 178.553 176.600 -0.131 0.000 0.982 129 E CA 1.082 57.441 56.400 -0.069 0.000 0.809 129 E CB -0.043 29.569 29.700 -0.147 0.000 0.756 129 E HN 0.274 nan 8.360 nan 0.000 0.459 130 I N 0.861 121.428 120.570 -0.005 0.000 2.226 130 I HA -0.199 3.972 4.170 0.001 0.000 0.245 130 I C 2.480 178.690 176.117 0.156 0.000 1.100 130 I CA 1.263 62.636 61.300 0.122 0.000 1.374 130 I CB -0.429 37.625 38.000 0.089 0.000 1.057 130 I HN 0.175 nan 8.210 nan 0.000 0.413 131 G N 0.644 109.490 108.800 0.078 0.000 2.421 131 G HA2 -0.206 3.755 3.960 0.001 0.000 0.217 131 G HA3 -0.206 3.755 3.960 0.001 0.000 0.217 131 G C 1.627 176.534 174.900 0.013 0.000 1.143 131 G CA 0.265 45.396 45.100 0.053 0.000 0.784 131 G HN 0.251 nan 8.290 nan 0.000 0.541 132 L N -1.283 119.941 121.223 0.002 0.000 2.156 132 L HA 0.225 4.566 4.340 0.001 0.000 0.208 132 L C 2.092 178.850 176.870 -0.187 0.000 1.095 132 L CA 1.308 56.087 54.840 -0.102 0.000 0.770 132 L CB -0.257 41.738 42.059 -0.106 0.000 0.914 132 L HN 0.352 nan 8.230 nan 0.000 0.439 133 W N -2.085 119.076 121.300 -0.231 0.000 2.907 133 W HA 0.257 4.918 4.660 0.002 0.000 0.271 133 W C 0.157 176.443 176.519 -0.389 0.000 1.253 133 W CA -0.317 56.854 57.345 -0.291 0.000 1.501 133 W CB 0.164 29.445 29.460 -0.299 0.000 1.047 133 W HN -0.179 nan 8.180 nan 0.000 0.610 134 F N -0.532 119.445 119.950 0.045 0.000 2.520 134 F HA 0.343 4.872 4.527 0.002 0.000 0.322 134 F C 0.172 175.914 175.800 -0.097 0.000 1.103 134 F CA -1.421 56.579 58.000 0.000 0.000 0.926 134 F CB 0.915 39.963 39.000 0.081 0.000 1.154 134 F HN -0.331 nan 8.300 nan 0.000 0.453 135 H N 3.946 123.132 119.070 0.193 0.000 2.732 135 H HA 0.126 4.683 4.556 0.001 0.000 0.351 135 H C -1.503 173.917 175.328 0.153 0.000 1.090 135 H CA -1.111 55.013 56.048 0.128 0.000 1.431 135 H CB 0.674 30.481 29.762 0.076 0.000 1.447 135 H HN 0.318 nan 8.280 nan 0.000 0.582 136 P HA -0.175 nan 4.420 nan 0.000 0.222 136 P C 0.691 178.065 177.300 0.124 0.000 1.147 136 P CA 1.121 64.306 63.100 0.143 0.000 0.790 136 P CB 0.411 32.170 31.700 0.099 0.000 0.780 137 E N 0.335 120.618 120.200 0.138 0.000 2.489 137 E HA -0.064 4.286 4.350 0.001 0.000 0.193 137 E C 1.125 177.800 176.600 0.124 0.000 1.057 137 E CA 0.445 56.905 56.400 0.100 0.000 0.866 137 E CB -0.442 29.297 29.700 0.064 0.000 0.916 137 E HN 0.374 nan 8.360 nan 0.000 0.500 138 E N 0.719 121.036 120.200 0.195 0.000 2.478 138 E HA 0.166 4.517 4.350 0.001 0.000 0.194 138 E C 0.171 176.876 176.600 0.175 0.000 1.045 138 E CA -0.052 56.489 56.400 0.235 0.000 0.868 138 E CB 0.315 30.254 29.700 0.398 0.000 0.885 138 E HN 0.221 nan 8.360 nan 0.000 0.505 139 L N 2.152 123.434 121.223 0.098 0.000 2.257 139 L HA 0.272 4.613 4.340 0.001 0.000 0.290 139 L C -0.381 176.503 176.870 0.023 0.000 1.044 139 L CA -0.687 54.150 54.840 -0.005 0.000 0.810 139 L CB 1.275 43.308 42.059 -0.043 0.000 1.193 139 L HN -0.184 nan 8.230 nan 0.000 0.425 140 V N 2.374 122.309 119.914 0.034 0.000 2.439 140 V HA 0.227 4.348 4.120 0.001 0.000 0.282 140 V C -0.400 175.783 176.094 0.148 0.000 1.039 140 V CA -0.508 61.852 62.300 0.100 0.000 0.913 140 V CB 1.785 33.679 31.823 0.118 0.000 0.983 140 V HN 0.651 nan 8.190 nan 0.000 0.460 141 D N 3.850 124.332 120.400 0.138 0.000 2.256 141 D HA 0.675 5.316 4.640 0.001 0.000 0.240 141 D C -0.863 175.564 176.300 0.212 0.000 1.062 141 D CA 0.051 54.106 54.000 0.092 0.000 0.832 141 D CB 1.285 42.104 40.800 0.031 0.000 1.135 141 D HN 0.613 nan 8.370 nan 0.000 0.484 142 Y N -1.722 118.583 120.300 0.007 0.000 2.689 142 Y HA 0.626 5.177 4.550 0.002 0.000 0.333 142 Y C -1.204 174.716 175.900 0.033 0.000 1.208 142 Y CA -1.278 56.833 58.100 0.018 0.000 1.055 142 Y CB 0.724 39.194 38.460 0.016 0.000 1.304 142 Y HN 0.073 nan 8.280 nan 0.000 0.455 143 T N 1.792 116.431 114.554 0.142 0.000 2.771 143 T HA 0.410 4.760 4.350 0.001 0.000 0.281 143 T C -0.273 174.524 174.700 0.161 0.000 0.982 143 T CA -0.635 61.504 62.100 0.065 0.000 0.978 143 T CB 1.180 70.090 68.868 0.070 0.000 0.930 143 T HN 0.791 nan 8.240 nan 0.000 0.447 144 S N 1.156 116.922 115.700 0.109 0.000 2.560 144 S HA 0.003 4.474 4.470 0.001 0.000 0.284 144 S C 1.978 176.672 174.600 0.156 0.000 1.327 144 S CA -0.644 57.661 58.200 0.176 0.000 1.055 144 S CB -0.188 63.104 63.200 0.153 0.000 0.868 144 S HN 0.970 nan 8.310 nan 0.000 0.506 145 C N 3.410 122.807 119.300 0.162 0.000 2.422 145 C HA 0.252 4.713 4.460 0.001 0.000 0.286 145 C C 2.061 177.165 174.990 0.189 0.000 1.412 145 C CA 0.340 59.448 59.018 0.150 0.000 1.786 145 C CB -2.022 25.796 27.740 0.131 0.000 1.835 145 C HN 0.857 nan 8.230 nan 0.000 0.533 146 A N 0.109 123.042 122.820 0.189 0.000 2.387 146 A HA 0.178 4.499 4.320 0.001 0.000 0.234 146 A C 2.155 179.858 177.584 0.198 0.000 1.253 146 A CA 0.673 52.857 52.037 0.245 0.000 0.894 146 A CB -0.534 18.567 19.000 0.168 0.000 0.963 146 A HN 0.698 nan 8.150 nan 0.000 0.508 147 Q N 1.033 120.916 119.800 0.138 0.000 2.077 147 Q HA -0.222 4.119 4.340 0.001 0.000 0.206 147 Q C 1.132 177.167 176.000 0.059 0.000 0.989 147 Q CA 2.276 58.155 55.803 0.127 0.000 0.853 147 Q CB -0.225 28.590 28.738 0.128 0.000 0.907 147 Q HN 0.547 nan 8.270 nan 0.000 0.418 148 N N -0.883 117.767 118.700 -0.084 0.000 2.550 148 N HA -0.082 4.659 4.740 0.001 0.000 0.186 148 N C 0.190 175.427 175.510 -0.457 0.000 1.110 148 N CA 0.843 53.715 53.050 -0.296 0.000 0.912 148 N CB -0.064 38.139 38.487 -0.474 0.000 0.968 148 N HN 0.477 nan 8.380 nan 0.000 0.448 149 W N -0.228 121.066 121.300 -0.011 0.000 3.177 149 W HA 0.404 5.064 4.660 0.000 0.000 0.309 149 W C 1.535 177.989 176.519 -0.110 0.000 1.224 149 W CA -0.500 56.818 57.345 -0.044 0.000 1.718 149 W CB 0.186 29.624 29.460 -0.036 0.000 1.078 149 W HN -0.067 nan 8.180 nan 0.000 0.618 150 I N -1.823 118.731 120.570 -0.027 0.000 3.081 150 I HA 0.036 4.206 4.170 0.001 0.000 0.274 150 I C -0.300 175.482 176.117 -0.559 0.000 1.178 150 I CA 0.542 61.641 61.300 -0.335 0.000 1.460 150 I CB 0.166 37.867 38.000 -0.498 0.000 1.137 150 I HN -0.273 nan 8.210 nan 0.000 0.443 151 Y N 0.831 121.130 120.300 -0.002 0.000 2.512 151 Y HA 0.391 4.941 4.550 0.000 0.000 0.348 151 Y C 0.203 176.069 175.900 -0.056 0.000 0.990 151 Y CA -1.516 56.573 58.100 -0.019 0.000 1.033 151 Y CB 0.910 39.363 38.460 -0.012 0.000 1.259 151 Y HN -0.065 nan 8.280 nan 0.000 0.461 152 E N 0.000 120.271 120.200 0.119 0.000 2.725 152 E HA 0.000 4.351 4.350 0.001 0.000 0.291 152 E CA 0.000 56.416 56.400 0.026 0.000 0.976 152 E CB 0.000 29.714 29.700 0.024 0.000 0.812 152 E HN 0.000 nan 8.360 nan 0.000 0.440