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_A 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 0.000 174.972 174.990 -0.031 0.000 1.270 4 C CA 0.000 58.979 59.018 -0.065 0.000 1.963 4 C CB 0.000 27.691 27.740 -0.081 0.000 2.134 5 E N 1.258 121.448 120.200 -0.017 0.000 2.436 5 E HA 0.317 4.667 4.350 0.001 0.000 0.262 5 E C -0.361 176.234 176.600 -0.008 0.000 1.063 5 E CA 0.556 56.953 56.400 -0.007 0.000 0.944 5 E CB 0.565 30.267 29.700 0.003 0.000 0.950 5 E HN 0.460 nan 8.360 nan 0.000 0.444 6 R N 1.519 122.012 120.500 -0.012 0.000 2.673 6 R HA 0.391 4.732 4.340 0.001 0.000 0.281 6 R C -0.995 175.303 176.300 -0.003 0.000 0.991 6 R CA -0.688 55.402 56.100 -0.016 0.000 0.896 6 R CB 2.369 32.654 30.300 -0.025 0.000 1.201 6 R HN 0.467 nan 8.270 nan 0.000 0.457 7 T N 1.089 115.642 114.554 -0.002 0.000 2.906 7 T HA 0.517 4.867 4.350 0.001 0.000 0.295 7 T C -1.682 173.063 174.700 0.076 0.000 1.075 7 T CA -0.558 61.562 62.100 0.033 0.000 1.005 7 T CB 0.955 69.815 68.868 -0.014 0.000 1.136 7 T HN 0.358 nan 8.240 nan 0.000 0.498 8 F N 4.041 123.977 119.950 -0.024 0.000 2.404 8 F HA 0.756 5.283 4.527 0.001 0.000 0.354 8 F C -1.112 174.667 175.800 -0.034 0.000 1.122 8 F CA -1.014 56.970 58.000 -0.026 0.000 1.080 8 F CB 0.455 39.471 39.000 0.027 0.000 1.131 8 F HN 0.407 nan 8.300 nan 0.000 0.471 9 I N 5.701 125.807 120.570 -0.773 0.000 2.436 9 I HA 0.582 4.752 4.170 0.001 0.000 0.289 9 I C -0.726 174.858 176.117 -0.888 0.000 1.010 9 I CA -0.494 60.404 61.300 -0.670 0.000 1.098 9 I CB 1.874 39.607 38.000 -0.444 0.000 1.266 9 I HN 0.765 nan 8.210 nan 0.000 0.434 10 A N 7.532 129.952 122.820 -0.667 0.000 2.318 10 A HA 0.756 5.076 4.320 0.001 0.000 0.317 10 A C -0.497 176.998 177.584 -0.149 0.000 1.159 10 A CA -0.500 51.249 52.037 -0.480 0.000 0.799 10 A CB 0.470 19.176 19.000 -0.491 0.000 1.194 10 A HN 0.656 nan 8.150 nan 0.000 0.479 11 I N 3.141 123.660 120.570 -0.084 0.000 2.379 11 I HA 0.122 4.293 4.170 0.001 0.000 0.290 11 I C 0.566 176.709 176.117 0.043 0.000 1.063 11 I CA -0.072 61.236 61.300 0.013 0.000 1.351 11 I CB 0.846 38.868 38.000 0.037 0.000 1.410 11 I HN 0.663 nan 8.210 nan 0.000 0.505 12 K N 7.273 127.721 120.400 0.081 0.000 2.118 12 K HA 0.186 4.506 4.320 0.001 0.000 0.240 12 K C -1.546 175.095 176.600 0.067 0.000 1.035 12 K CA -1.234 55.108 56.287 0.093 0.000 0.899 12 K CB 0.194 32.807 32.500 0.189 0.000 1.085 12 K HN 0.209 nan 8.250 nan 0.000 0.498 13 P HA -0.240 nan 4.420 nan 0.000 0.216 13 P C 0.482 177.832 177.300 0.083 0.000 1.150 13 P CA 1.528 64.605 63.100 -0.039 0.000 0.843 13 P CB 0.055 31.591 31.700 -0.274 0.000 0.787 14 D N -1.461 119.054 120.400 0.193 0.000 2.224 14 D HA -0.062 4.579 4.640 0.001 0.000 0.205 14 D C 2.122 178.490 176.300 0.112 0.000 0.965 14 D CA 1.430 55.539 54.000 0.183 0.000 0.852 14 D CB -1.387 39.549 40.800 0.228 0.000 0.947 14 D HN 0.158 nan 8.370 nan 0.000 0.494 15 G N 0.973 109.834 108.800 0.102 0.000 2.403 15 G HA2 -0.112 3.849 3.960 0.001 0.000 0.216 15 G HA3 -0.112 3.849 3.960 0.001 0.000 0.216 15 G C 1.859 176.783 174.900 0.040 0.000 1.154 15 G CA 0.747 45.882 45.100 0.058 0.000 0.784 15 G HN 0.273 nan 8.290 nan 0.000 0.538 16 V N 0.386 120.344 119.914 0.072 0.000 2.307 16 V HA -0.167 3.953 4.120 0.001 0.000 0.245 16 V C 2.931 179.063 176.094 0.063 0.000 1.045 16 V CA 1.652 64.004 62.300 0.086 0.000 1.024 16 V CB -0.436 31.490 31.823 0.172 0.000 0.651 16 V HN 0.253 nan 8.190 nan 0.000 0.449 17 Q N 0.174 120.014 119.800 0.067 0.000 2.152 17 Q HA -0.161 4.179 4.340 0.001 0.000 0.206 17 Q C 2.190 178.212 176.000 0.037 0.000 0.985 17 Q CA 1.440 57.277 55.803 0.056 0.000 0.863 17 Q CB -0.273 28.505 28.738 0.067 0.000 0.904 17 Q HN 0.575 nan 8.270 nan 0.000 0.422 18 R N -0.713 119.805 120.500 0.029 0.000 2.334 18 R HA 0.139 4.479 4.340 0.001 0.000 0.220 18 R C 0.591 176.876 176.300 -0.026 0.000 0.917 18 R CA 0.521 56.626 56.100 0.009 0.000 1.073 18 R CB 0.394 30.705 30.300 0.018 0.000 1.056 18 R HN 0.296 nan 8.270 nan 0.000 0.506 19 G N 1.686 110.470 108.800 -0.028 0.000 2.272 19 G HA2 -0.238 3.722 3.960 0.001 0.000 0.280 19 G HA3 -0.238 3.722 3.960 0.001 0.000 0.280 19 G C 0.299 175.137 174.900 -0.104 0.000 1.067 19 G CA -0.089 44.980 45.100 -0.051 0.000 0.902 19 G HN 0.338 nan 8.290 nan 0.000 0.500 20 L N -0.590 120.558 121.223 -0.124 0.000 2.808 20 L HA 0.191 4.531 4.340 0.001 0.000 0.246 20 L C 2.378 179.164 176.870 -0.139 0.000 1.153 20 L CA -0.238 54.466 54.840 -0.226 0.000 0.956 20 L CB 0.519 42.394 42.059 -0.307 0.000 1.270 20 L HN 0.207 nan 8.230 nan 0.000 0.528 21 V N 0.542 120.413 119.914 -0.071 0.000 2.295 21 V HA -0.183 3.938 4.120 0.001 0.000 0.246 21 V C 2.541 178.629 176.094 -0.009 0.000 1.049 21 V CA 2.355 64.639 62.300 -0.027 0.000 1.024 21 V CB -0.856 30.946 31.823 -0.035 0.000 0.648 21 V HN 0.585 nan 8.190 nan 0.000 0.447 22 G N -0.753 108.031 108.800 -0.027 0.000 2.408 22 G HA2 -0.258 3.703 3.960 0.001 0.000 0.217 22 G HA3 -0.258 3.703 3.960 0.001 0.000 0.217 22 G C 1.475 176.381 174.900 0.009 0.000 1.150 22 G CA 0.910 46.011 45.100 0.002 0.000 0.776 22 G HN 0.504 nan 8.290 nan 0.000 0.542 23 E N 0.669 120.842 120.200 -0.045 0.000 2.058 23 E HA -0.112 4.238 4.350 0.001 0.000 0.194 23 E C 2.413 179.024 176.600 0.018 0.000 0.997 23 E CA 0.996 57.366 56.400 -0.050 0.000 0.801 23 E CB -0.342 29.215 29.700 -0.238 0.000 0.746 23 E HN 0.513 nan 8.360 nan 0.000 0.450 24 I N -0.070 120.510 120.570 0.017 0.000 2.202 24 I HA -0.236 3.935 4.170 0.001 0.000 0.242 24 I C 2.263 178.501 176.117 0.201 0.000 1.091 24 I CA 0.929 62.299 61.300 0.117 0.000 1.368 24 I CB -0.213 37.849 38.000 0.103 0.000 1.058 24 I HN 0.148 nan 8.210 nan 0.000 0.410 25 I N 0.701 121.384 120.570 0.188 0.000 2.286 25 I HA -0.315 3.855 4.170 0.001 0.000 0.248 25 I C 2.584 178.837 176.117 0.227 0.000 1.115 25 I CA 1.325 62.800 61.300 0.292 0.000 1.392 25 I CB -0.345 37.831 38.000 0.293 0.000 1.065 25 I HN 0.208 nan 8.210 nan 0.000 0.418 26 K N 0.982 121.466 120.400 0.140 0.000 2.097 26 K HA -0.173 4.147 4.320 0.001 0.000 0.206 26 K C 2.301 178.921 176.600 0.032 0.000 1.049 26 K CA 1.121 57.462 56.287 0.091 0.000 0.933 26 K CB 0.063 32.600 32.500 0.061 0.000 0.717 26 K HN 0.174 nan 8.250 nan 0.000 0.442 27 R N -0.320 120.183 120.500 0.004 0.000 2.081 27 R HA -0.115 4.226 4.340 0.001 0.000 0.235 27 R C 2.239 178.363 176.300 -0.292 0.000 1.131 27 R CA 1.367 57.388 56.100 -0.133 0.000 0.960 27 R CB -0.584 29.616 30.300 -0.167 0.000 0.856 27 R HN 0.264 nan 8.270 nan 0.000 0.436 28 F N 1.374 121.128 119.950 -0.325 0.000 2.206 28 F HA -0.039 4.489 4.527 0.000 0.000 0.298 28 F C 2.411 178.009 175.800 -0.337 0.000 1.090 28 F CA 1.015 58.675 58.000 -0.567 0.000 1.323 28 F CB -0.110 37.879 39.000 -1.685 0.000 1.028 28 F HN 0.054 nan 8.300 nan 0.000 0.492 29 E N 0.144 120.358 120.200 0.025 0.000 2.047 29 E HA -0.262 4.088 4.350 0.001 0.000 0.191 29 E C 2.181 178.811 176.600 0.050 0.000 0.987 29 E CA 1.405 57.915 56.400 0.182 0.000 0.799 29 E CB -0.354 29.487 29.700 0.235 0.000 0.752 29 E HN 0.569 nan 8.360 nan 0.000 0.449 30 Q N 1.061 120.850 119.800 -0.017 0.000 2.297 30 Q HA -0.142 4.198 4.340 0.001 0.000 0.204 30 Q C 1.851 177.772 176.000 -0.132 0.000 0.962 30 Q CA 1.184 56.953 55.803 -0.057 0.000 0.879 30 Q CB -0.045 28.660 28.738 -0.054 0.000 0.947 30 Q HN -0.069 nan 8.270 nan 0.000 0.462 31 K N 0.697 120.972 120.400 -0.208 0.000 2.103 31 K HA -0.014 4.307 4.320 0.001 0.000 0.204 31 K C 1.113 177.455 176.600 -0.429 0.000 1.052 31 K CA 1.727 57.802 56.287 -0.354 0.000 0.945 31 K CB -0.161 32.045 32.500 -0.490 0.000 0.722 31 K HN 0.459 nan 8.250 nan 0.000 0.443 32 G N -1.812 106.803 108.800 -0.308 0.000 2.227 32 G HA2 -0.138 3.822 3.960 0.001 0.000 0.168 32 G HA3 -0.138 3.822 3.960 0.001 0.000 0.168 32 G C -0.237 174.603 174.900 -0.101 0.000 1.006 32 G CA -0.288 44.669 45.100 -0.237 0.000 0.684 32 G HN 0.095 nan 8.290 nan 0.000 0.489 33 F N 1.166 121.207 119.950 0.152 0.000 2.380 33 F HA 0.682 5.210 4.527 0.001 0.000 0.325 33 F C 1.114 177.203 175.800 0.482 0.000 1.136 33 F CA -0.883 57.300 58.000 0.307 0.000 1.171 33 F CB 0.822 40.023 39.000 0.335 0.000 1.230 33 F HN -0.005 nan 8.300 nan 0.000 0.554 34 R N 2.264 123.155 120.500 0.652 0.000 2.338 34 R HA 0.442 4.783 4.340 0.001 0.000 0.317 34 R C -1.272 175.123 176.300 0.159 0.000 0.968 34 R CA -1.090 55.215 56.100 0.343 0.000 0.849 34 R CB 1.013 31.347 30.300 0.057 0.000 1.128 34 R HN 0.577 nan 8.270 nan 0.000 0.448 35 L N 6.090 127.250 121.223 -0.105 0.000 2.361 35 L HA 0.072 4.412 4.340 0.001 0.000 0.278 35 L C 0.517 177.208 176.870 -0.299 0.000 1.113 35 L CA 0.532 54.941 54.840 -0.719 0.000 0.849 35 L CB 1.542 43.192 42.059 -0.681 0.000 1.155 35 L HN 0.621 nan 8.230 nan 0.000 0.452 36 V N 3.753 123.427 119.914 -0.400 0.000 3.635 36 V HA 0.636 4.757 4.120 0.001 0.000 0.266 36 V C 0.507 176.439 176.094 -0.269 0.000 1.316 36 V CA 0.755 62.922 62.300 -0.221 0.000 1.060 36 V CB 0.361 32.066 31.823 -0.198 0.000 0.820 36 V HN 0.810 nan 8.190 nan 0.000 0.447 37 G N 0.814 109.348 108.800 -0.444 0.000 2.731 37 G HA2 0.636 4.596 3.960 0.001 0.000 0.298 37 G HA3 0.636 4.596 3.960 0.001 0.000 0.298 37 G C -2.275 172.468 174.900 -0.260 0.000 1.424 37 G CA -0.408 44.422 45.100 -0.450 0.000 1.029 37 G HN 0.474 nan 8.290 nan 0.000 0.518 38 L N 0.814 122.094 121.223 0.094 0.000 2.513 38 L HA 0.900 5.241 4.340 0.001 0.000 0.261 38 L C -1.029 175.994 176.870 0.255 0.000 0.945 38 L CA -0.753 54.173 54.840 0.143 0.000 0.848 38 L CB 2.283 44.339 42.059 -0.005 0.000 1.334 38 L HN 0.650 nan 8.230 nan 0.000 0.407 39 K N 4.131 124.673 120.400 0.236 0.000 2.579 39 K HA 0.383 4.704 4.320 0.001 0.000 0.257 39 K C -2.334 174.400 176.600 0.223 0.000 0.950 39 K CA -0.502 55.896 56.287 0.185 0.000 0.862 39 K CB 1.224 33.748 32.500 0.039 0.000 1.317 39 K HN 0.457 nan 8.250 nan 0.000 0.436 40 F N 6.677 126.642 119.950 0.026 0.000 2.426 40 F HA 0.576 5.103 4.527 0.001 0.000 0.348 40 F C -0.682 175.126 175.800 0.014 0.000 1.124 40 F CA -0.440 57.572 58.000 0.020 0.000 1.008 40 F CB 0.980 39.988 39.000 0.013 0.000 1.139 40 F HN 0.535 nan 8.300 nan 0.000 0.452 41 M N 3.793 123.208 119.600 -0.308 0.000 2.683 41 M HA 0.467 4.947 4.480 0.001 0.000 0.274 41 M C -1.883 174.219 176.300 -0.330 0.000 1.272 41 M CA -1.035 54.110 55.300 -0.257 0.000 0.833 41 M CB 2.335 34.890 32.600 -0.076 0.000 1.708 41 M HN 0.541 nan 8.290 nan 0.000 0.463 42 Q N 1.702 121.354 119.800 -0.247 0.000 2.368 42 Q HA 0.683 5.023 4.340 0.001 0.000 0.256 42 Q C -0.863 175.066 176.000 -0.118 0.000 0.980 42 Q CA -0.380 55.295 55.803 -0.213 0.000 0.887 42 Q CB 1.653 30.242 28.738 -0.249 0.000 1.221 42 Q HN 0.827 nan 8.270 nan 0.000 0.458 43 A N 3.322 126.104 122.820 -0.064 0.000 2.488 43 A HA 0.291 4.612 4.320 0.001 0.000 0.249 43 A C 0.224 177.821 177.584 0.021 0.000 1.083 43 A CA 0.029 52.005 52.037 -0.102 0.000 0.768 43 A CB 0.176 19.121 19.000 -0.092 0.000 1.017 43 A HN 0.863 nan 8.150 nan 0.000 0.496 44 S N 2.066 117.718 115.700 -0.080 0.000 2.585 44 S HA 0.135 4.605 4.470 0.001 0.000 0.273 44 S C 0.684 175.181 174.600 -0.172 0.000 1.339 44 S CA 0.083 58.249 58.200 -0.056 0.000 1.028 44 S CB 0.637 63.765 63.200 -0.121 0.000 0.906 44 S HN 0.710 nan 8.310 nan 0.000 0.528 45 E N 1.252 121.239 120.200 -0.355 0.000 2.160 45 E HA -0.188 4.163 4.350 0.001 0.000 0.195 45 E C 0.938 177.430 176.600 -0.180 0.000 0.991 45 E CA 1.398 57.606 56.400 -0.319 0.000 0.810 45 E CB -0.193 29.262 29.700 -0.407 0.000 0.742 45 E HN 0.684 nan 8.360 nan 0.000 0.466 46 D N 0.986 121.286 120.400 -0.165 0.000 2.084 46 D HA -0.145 4.496 4.640 0.001 0.000 0.194 46 D C 2.009 178.221 176.300 -0.148 0.000 0.990 46 D CA 0.627 54.555 54.000 -0.121 0.000 0.826 46 D CB -0.360 40.371 40.800 -0.114 0.000 0.971 46 D HN 0.073 nan 8.370 nan 0.000 0.453 47 L N 0.625 121.710 121.223 -0.231 0.000 2.042 47 L HA -0.142 4.198 4.340 0.001 0.000 0.210 47 L C 2.090 178.759 176.870 -0.335 0.000 1.076 47 L CA 1.507 56.127 54.840 -0.366 0.000 0.749 47 L CB -0.565 41.162 42.059 -0.553 0.000 0.893 47 L HN 0.038 nan 8.230 nan 0.000 0.432 48 L N -0.882 120.199 121.223 -0.237 0.000 2.093 48 L HA -0.175 4.166 4.340 0.001 0.000 0.208 48 L C 2.594 179.488 176.870 0.040 0.000 1.085 48 L CA 1.218 55.998 54.840 -0.099 0.000 0.755 48 L CB -0.505 41.541 42.059 -0.022 0.000 0.904 48 L HN 0.251 nan 8.230 nan 0.000 0.435 49 K N -0.468 119.947 120.400 0.025 0.000 2.097 49 K HA -0.174 4.147 4.320 0.001 0.000 0.206 49 K C 2.114 178.835 176.600 0.202 0.000 1.049 49 K CA 0.953 57.357 56.287 0.195 0.000 0.933 49 K CB -0.002 32.605 32.500 0.178 0.000 0.717 49 K HN 0.129 nan 8.250 nan 0.000 0.442 50 E N 0.240 120.470 120.200 0.050 0.000 2.106 50 E HA -0.180 4.171 4.350 0.001 0.000 0.192 50 E C 1.882 178.488 176.600 0.011 0.000 0.984 50 E CA 1.230 57.635 56.400 0.009 0.000 0.806 50 E CB -0.103 29.554 29.700 -0.072 0.000 0.750 50 E HN 0.369 nan 8.360 nan 0.000 0.458 51 H N -1.081 117.912 119.070 -0.129 0.000 2.321 51 H HA -0.133 4.423 4.556 0.001 0.000 0.300 51 H C 0.360 175.593 175.328 -0.160 0.000 1.087 51 H CA 1.504 57.437 56.048 -0.192 0.000 1.319 51 H CB -0.028 29.552 29.762 -0.304 0.000 1.379 51 H HN 0.051 nan 8.280 nan 0.000 0.501 52 Y N 0.121 120.546 120.300 0.208 0.000 2.897 52 Y HA 0.181 4.731 4.550 0.001 0.000 0.372 52 Y C 1.354 177.446 175.900 0.320 0.000 1.034 52 Y CA -0.196 58.050 58.100 0.244 0.000 1.627 52 Y CB 0.224 38.854 38.460 0.283 0.000 1.474 52 Y HN 0.143 nan 8.280 nan 0.000 0.517 53 V N -0.112 119.956 119.914 0.256 0.000 2.719 53 V HA -0.163 3.957 4.120 0.001 0.000 0.252 53 V C 1.225 177.356 176.094 0.060 0.000 1.065 53 V CA 1.836 64.221 62.300 0.141 0.000 1.086 53 V CB 0.127 31.984 31.823 0.056 0.000 0.700 53 V HN 0.347 nan 8.190 nan 0.000 0.467 54 D N 0.160 120.617 120.400 0.094 0.000 2.371 54 D HA 0.014 4.654 4.640 0.001 0.000 0.221 54 D C 1.262 177.597 176.300 0.058 0.000 0.986 54 D CA 0.963 55.001 54.000 0.064 0.000 0.899 54 D CB 0.020 40.873 40.800 0.088 0.000 0.902 54 D HN 0.475 nan 8.370 nan 0.000 0.530 55 L N -0.463 120.818 121.223 0.097 0.000 3.014 55 L HA 0.260 4.601 4.340 0.001 0.000 0.263 55 L C 1.812 178.541 176.870 -0.234 0.000 1.207 55 L CA -0.237 54.617 54.840 0.024 0.000 1.017 55 L CB 0.341 42.516 42.059 0.195 0.000 1.360 55 L HN -0.201 nan 8.230 nan 0.000 0.560 56 K N 0.876 121.003 120.400 -0.456 0.000 2.152 56 K HA -0.168 4.152 4.320 0.001 0.000 0.206 56 K C 1.027 177.113 176.600 -0.857 0.000 1.048 56 K CA 1.676 57.288 56.287 -1.124 0.000 0.933 56 K CB 0.262 32.405 32.500 -0.596 0.000 0.721 56 K HN 0.284 nan 8.250 nan 0.000 0.447 57 D N -0.071 120.061 120.400 -0.447 0.000 2.379 57 D HA 0.008 4.648 4.640 0.001 0.000 0.208 57 D C 0.046 176.198 176.300 -0.246 0.000 1.065 57 D CA 0.099 53.922 54.000 -0.294 0.000 0.848 57 D CB 0.326 41.014 40.800 -0.187 0.000 0.949 57 D HN 0.096 nan 8.370 nan 0.000 0.509 58 R N 1.725 122.039 120.500 -0.309 0.000 2.738 58 R HA 0.102 4.443 4.340 0.001 0.000 0.268 58 R C -1.369 174.712 176.300 -0.364 0.000 1.062 58 R CA -0.847 55.032 56.100 -0.369 0.000 1.158 58 R CB -0.115 29.774 30.300 -0.685 0.000 1.046 58 R HN 0.017 nan 8.270 nan 0.000 0.493 59 P HA -0.087 nan 4.420 nan 0.000 0.217 59 P C 1.241 178.527 177.300 -0.023 0.000 1.154 59 P CA 1.193 64.247 63.100 -0.076 0.000 0.841 59 P CB -0.151 31.567 31.700 0.029 0.000 0.790 60 F N -1.611 118.389 119.950 0.083 0.000 2.494 60 F HA -0.004 4.523 4.527 0.001 0.000 0.298 60 F C 2.053 177.905 175.800 0.087 0.000 1.106 60 F CA -0.165 57.873 58.000 0.063 0.000 1.452 60 F CB -2.005 37.011 39.000 0.027 0.000 1.085 60 F HN -0.233 nan 8.300 nan 0.000 0.569 61 F N 2.271 121.996 119.950 -0.375 0.000 2.063 61 F HA -0.314 4.214 4.527 0.001 0.000 0.298 61 F C 2.437 178.223 175.800 -0.024 0.000 1.105 61 F CA 1.968 59.842 58.000 -0.210 0.000 1.215 61 F CB -0.887 37.958 39.000 -0.258 0.000 0.972 61 F HN 0.102 nan 8.300 nan 0.000 0.483 62 A N 0.229 123.120 122.820 0.119 0.000 1.892 62 A HA -0.140 4.181 4.320 0.001 0.000 0.218 62 A C 2.508 180.080 177.584 -0.020 0.000 1.188 62 A CA 2.034 54.090 52.037 0.032 0.000 0.631 62 A CB -1.866 17.192 19.000 0.096 0.000 0.822 62 A HN 0.568 nan 8.150 nan 0.000 0.447 63 G N -0.699 108.130 108.800 0.049 0.000 2.402 63 G HA2 -0.144 3.817 3.960 0.001 0.000 0.216 63 G HA3 -0.144 3.817 3.960 0.001 0.000 0.216 63 G C 1.586 176.529 174.900 0.073 0.000 1.162 63 G CA 0.859 46.001 45.100 0.070 0.000 0.777 63 G HN 0.420 nan 8.290 nan 0.000 0.539 64 L N 0.376 121.624 121.223 0.042 0.000 1.989 64 L HA -0.132 4.208 4.340 0.001 0.000 0.211 64 L C 2.996 179.853 176.870 -0.022 0.000 1.071 64 L CA 1.214 56.050 54.840 -0.006 0.000 0.749 64 L CB -0.241 41.733 42.059 -0.141 0.000 0.890 64 L HN 0.150 nan 8.230 nan 0.000 0.431 65 V N -0.476 119.334 119.914 -0.173 0.000 2.427 65 V HA -0.259 3.862 4.120 0.001 0.000 0.248 65 V C 2.448 178.531 176.094 -0.018 0.000 1.051 65 V CA 1.592 63.815 62.300 -0.128 0.000 1.048 65 V CB -0.489 31.124 31.823 -0.350 0.000 0.666 65 V HN 0.353 nan 8.190 nan 0.000 0.456 66 K N -0.218 120.185 120.400 0.004 0.000 2.057 66 K HA -0.189 4.131 4.320 0.001 0.000 0.207 66 K C 2.075 178.751 176.600 0.126 0.000 1.049 66 K CA 1.631 57.959 56.287 0.070 0.000 0.931 66 K CB -0.626 31.916 32.500 0.070 0.000 0.714 66 K HN 0.530 nan 8.250 nan 0.000 0.440 67 Y N 0.084 120.409 120.300 0.043 0.000 2.184 67 Y HA -0.077 4.473 4.550 0.000 0.000 0.290 67 Y C 1.676 177.620 175.900 0.074 0.000 1.129 67 Y CA 1.567 59.697 58.100 0.049 0.000 1.144 67 Y CB -0.111 38.369 38.460 0.034 0.000 0.995 67 Y HN -0.035 nan 8.280 nan 0.000 0.513 68 M N -0.436 119.071 119.600 -0.155 0.000 2.629 68 M HA -0.200 4.280 4.480 0.001 0.000 0.257 68 M C 1.719 177.976 176.300 -0.071 0.000 1.071 68 M CA 1.447 56.664 55.300 -0.137 0.000 1.077 68 M CB -1.123 31.577 32.600 0.166 0.000 1.423 68 M HN 0.535 nan 8.290 nan 0.000 0.508 69 H N -0.720 118.262 119.070 -0.147 0.000 2.648 69 H HA 0.082 4.638 4.556 0.001 0.000 0.265 69 H C 1.754 177.001 175.328 -0.134 0.000 0.961 69 H CA 0.905 56.881 56.048 -0.120 0.000 1.185 69 H CB 0.682 30.394 29.762 -0.084 0.000 1.449 69 H HN 0.354 nan 8.280 nan 0.000 0.523 70 S N -0.523 115.058 115.700 -0.198 0.000 2.547 70 S HA 0.139 4.610 4.470 0.001 0.000 0.235 70 S C 1.026 175.500 174.600 -0.211 0.000 0.980 70 S CA 0.547 58.639 58.200 -0.180 0.000 0.941 70 S CB 0.190 63.330 63.200 -0.100 0.000 0.763 70 S HN 0.525 nan 8.310 nan 0.000 0.532 71 G N 0.693 109.337 108.800 -0.261 0.000 2.506 71 G HA2 0.536 4.496 3.960 0.001 0.000 0.292 71 G HA3 0.536 4.496 3.960 0.001 0.000 0.292 71 G C -3.563 171.201 174.900 -0.226 0.000 1.425 71 G CA -1.113 43.863 45.100 -0.206 0.000 0.788 71 G HN 0.085 nan 8.290 nan 0.000 0.490 72 P HA 0.471 nan 4.420 nan 0.000 0.278 72 P C -0.071 177.105 177.300 -0.207 0.000 1.238 72 P CA -0.256 62.618 63.100 -0.376 0.000 0.794 72 P CB 1.715 32.973 31.700 -0.736 0.000 0.955 73 V N 0.199 120.008 119.914 -0.175 0.000 2.864 73 V HA 0.560 4.681 4.120 0.001 0.000 0.314 73 V C -0.410 175.739 176.094 0.092 0.000 1.073 73 V CA -1.045 61.256 62.300 0.002 0.000 0.956 73 V CB 1.987 33.836 31.823 0.044 0.000 1.023 73 V HN 0.219 nan 8.190 nan 0.000 0.435 74 V N 3.211 123.217 119.914 0.154 0.000 2.333 74 V HA 0.725 4.845 4.120 0.001 0.000 0.274 74 V C 0.760 176.864 176.094 0.017 0.000 1.028 74 V CA 0.137 62.547 62.300 0.183 0.000 0.851 74 V CB 0.769 32.693 31.823 0.168 0.000 1.000 74 V HN 1.287 nan 8.190 nan 0.000 0.456 75 A N 7.426 130.274 122.820 0.045 0.000 2.301 75 A HA 0.890 5.210 4.320 0.001 0.000 0.298 75 A C -0.276 177.419 177.584 0.184 0.000 1.185 75 A CA -0.360 51.668 52.037 -0.015 0.000 0.830 75 A CB 0.501 19.579 19.000 0.131 0.000 1.112 75 A HN 0.817 nan 8.150 nan 0.000 0.508 76 M N 2.054 121.599 119.600 -0.092 0.000 2.572 76 M HA 0.498 4.978 4.480 0.001 0.000 0.299 76 M C -1.263 174.847 176.300 -0.316 0.000 1.205 76 M CA -0.739 54.464 55.300 -0.163 0.000 0.876 76 M CB 2.517 35.005 32.600 -0.186 0.000 1.728 76 M HN 0.303 nan 8.290 nan 0.000 0.458 77 V N 1.124 120.714 119.914 -0.540 0.000 2.487 77 V HA 0.492 4.612 4.120 0.001 0.000 0.298 77 V C -1.561 174.211 176.094 -0.537 0.000 1.028 77 V CA -0.476 61.556 62.300 -0.446 0.000 0.860 77 V CB 1.532 33.034 31.823 -0.535 0.000 0.991 77 V HN 0.801 nan 8.190 nan 0.000 0.427 78 W N 2.101 123.255 121.300 -0.243 0.000 2.761 78 W HA 0.695 5.355 4.660 0.000 0.000 0.340 78 W C 0.001 176.429 176.519 -0.153 0.000 1.072 78 W CA -0.417 56.817 57.345 -0.186 0.000 1.215 78 W CB 1.588 30.889 29.460 -0.265 0.000 1.420 78 W HN 0.505 nan 8.180 nan 0.000 0.519 79 E N 1.474 121.789 120.200 0.191 0.000 2.272 79 E HA 0.705 5.055 4.350 0.001 0.000 0.269 79 E C -0.315 176.438 176.600 0.255 0.000 0.877 79 E CA -0.600 55.865 56.400 0.109 0.000 0.755 79 E CB 1.914 31.634 29.700 0.033 0.000 1.192 79 E HN 0.666 nan 8.360 nan 0.000 0.422 80 G N 2.540 111.460 108.800 0.200 0.000 2.321 80 G HA2 0.091 4.051 3.960 0.001 0.000 0.298 80 G HA3 0.091 4.051 3.960 0.001 0.000 0.298 80 G C -1.403 173.680 174.900 0.304 0.000 1.385 80 G CA -1.022 44.331 45.100 0.421 0.000 0.856 80 G HN 0.554 nan 8.290 nan 0.000 0.584 81 L N 1.750 123.193 121.223 0.368 0.000 2.660 81 L HA 0.054 4.394 4.340 0.001 0.000 0.272 81 L C 0.791 177.827 176.870 0.278 0.000 1.194 81 L CA 0.494 55.483 54.840 0.248 0.000 0.945 81 L CB -0.239 42.011 42.059 0.319 0.000 1.212 81 L HN 0.798 nan 8.230 nan 0.000 0.490 82 N N 2.605 121.391 118.700 0.144 0.000 2.725 82 N HA -0.205 4.535 4.740 0.001 0.000 0.249 82 N C 0.942 176.497 175.510 0.074 0.000 1.103 82 N CA 0.983 54.097 53.050 0.107 0.000 0.707 82 N CB -0.768 37.793 38.487 0.123 0.000 1.043 82 N HN 0.561 nan 8.380 nan 0.000 0.553 83 V N -0.362 119.532 119.914 -0.034 0.000 2.594 83 V HA -0.176 3.944 4.120 0.001 0.000 0.253 83 V C 2.039 178.018 176.094 -0.193 0.000 1.069 83 V CA 2.055 64.136 62.300 -0.365 0.000 1.082 83 V CB 0.097 31.574 31.823 -0.576 0.000 0.680 83 V HN 0.284 nan 8.190 nan 0.000 0.469 84 V N -0.111 119.761 119.914 -0.070 0.000 2.307 84 V HA -0.184 3.937 4.120 0.001 0.000 0.245 84 V C 2.550 178.642 176.094 -0.003 0.000 1.045 84 V CA 2.307 64.592 62.300 -0.025 0.000 1.024 84 V CB -0.640 31.185 31.823 0.004 0.000 0.651 84 V HN 0.459 nan 8.190 nan 0.000 0.449 85 K N 0.033 120.441 120.400 0.013 0.000 2.076 85 K HA -0.034 4.286 4.320 0.001 0.000 0.204 85 K C 2.208 178.828 176.600 0.033 0.000 1.051 85 K CA 1.471 57.774 56.287 0.026 0.000 0.949 85 K CB -0.953 31.567 32.500 0.034 0.000 0.726 85 K HN 0.443 nan 8.250 nan 0.000 0.443 86 T N -0.074 114.514 114.554 0.056 0.000 2.746 86 T HA -0.101 4.250 4.350 0.001 0.000 0.267 86 T C 1.909 176.641 174.700 0.054 0.000 1.039 86 T CA 1.500 63.656 62.100 0.093 0.000 1.142 86 T CB -0.709 68.311 68.868 0.254 0.000 0.866 86 T HN 0.436 nan 8.240 nan 0.000 0.444 87 G N 1.438 110.252 108.800 0.023 0.000 2.469 87 G HA2 -0.272 3.688 3.960 0.001 0.000 0.219 87 G HA3 -0.272 3.688 3.960 0.001 0.000 0.219 87 G C 1.726 176.659 174.900 0.056 0.000 1.150 87 G CA 0.630 45.776 45.100 0.078 0.000 0.763 87 G HN 0.405 nan 8.290 nan 0.000 0.561 88 R N -0.512 120.003 120.500 0.025 0.000 2.092 88 R HA 0.018 4.358 4.340 0.001 0.000 0.231 88 R C 2.732 179.037 176.300 0.008 0.000 1.119 88 R CA 0.991 57.099 56.100 0.015 0.000 0.970 88 R CB -0.364 29.943 30.300 0.012 0.000 0.864 88 R HN 0.311 nan 8.270 nan 0.000 0.440 89 V N 1.038 120.954 119.914 0.004 0.000 2.407 89 V HA -0.273 3.847 4.120 0.001 0.000 0.248 89 V C 2.227 178.301 176.094 -0.034 0.000 1.055 89 V CA 1.762 64.056 62.300 -0.009 0.000 1.049 89 V CB -0.335 31.485 31.823 -0.005 0.000 0.662 89 V HN 0.344 nan 8.190 nan 0.000 0.455 90 M N -0.816 118.748 119.600 -0.061 0.000 2.200 90 M HA -0.082 4.399 4.480 0.001 0.000 0.265 90 M C 2.093 178.349 176.300 -0.074 0.000 1.066 90 M CA 1.688 56.911 55.300 -0.128 0.000 1.127 90 M CB -0.344 32.070 32.600 -0.311 0.000 1.379 90 M HN 0.258 nan 8.290 nan 0.000 0.420 91 L N -0.192 121.026 121.223 -0.009 0.000 2.083 91 L HA 0.015 4.355 4.340 0.001 0.000 0.209 91 L C 1.248 178.131 176.870 0.022 0.000 1.083 91 L CA 0.852 55.715 54.840 0.038 0.000 0.752 91 L CB -1.482 40.610 42.059 0.056 0.000 0.899 91 L HN 0.544 nan 8.230 nan 0.000 0.433 92 G N 0.028 108.831 108.800 0.005 0.000 2.710 92 G HA2 -0.194 3.766 3.960 0.001 0.000 0.668 92 G HA3 -0.194 3.766 3.960 0.001 0.000 0.668 92 G C -0.591 174.316 174.900 0.013 0.000 1.320 92 G CA -0.771 44.330 45.100 0.001 0.000 0.860 92 G HN 0.148 nan 8.290 nan 0.000 0.538 93 E N -0.339 119.866 120.200 0.009 0.000 2.442 93 E HA 0.390 4.741 4.350 0.001 0.000 0.262 93 E C 1.837 178.453 176.600 0.026 0.000 1.004 93 E CA 0.880 57.290 56.400 0.016 0.000 0.928 93 E CB 0.495 30.200 29.700 0.008 0.000 0.937 93 E HN 0.544 nan 8.360 nan 0.000 0.446 94 T N 1.848 116.423 114.554 0.035 0.000 2.759 94 T HA -0.194 4.157 4.350 0.001 0.000 0.269 94 T C 0.674 175.394 174.700 0.033 0.000 1.042 94 T CA 1.360 63.490 62.100 0.049 0.000 1.140 94 T CB -0.227 68.678 68.868 0.062 0.000 0.864 94 T HN 0.346 nan 8.240 nan 0.000 0.455 95 N N 1.632 120.341 118.700 0.016 0.000 2.406 95 N HA 0.167 4.908 4.740 0.001 0.000 0.251 95 N C -2.220 173.293 175.510 0.005 0.000 1.069 95 N CA -2.290 50.761 53.050 0.002 0.000 0.947 95 N CB 1.581 40.064 38.487 -0.008 0.000 1.111 95 N HN -0.095 nan 8.380 nan 0.000 0.497 96 P HA -0.129 nan 4.420 nan 0.000 0.220 96 P C 0.530 177.828 177.300 -0.004 0.000 1.144 96 P CA 1.041 64.146 63.100 0.008 0.000 0.800 96 P CB 0.193 31.902 31.700 0.015 0.000 0.772 97 A N -0.427 122.389 122.820 -0.007 0.000 2.014 97 A HA -0.132 4.188 4.320 0.001 0.000 0.218 97 A C 1.610 179.187 177.584 -0.011 0.000 1.163 97 A CA 1.498 53.529 52.037 -0.010 0.000 0.652 97 A CB -0.746 18.246 19.000 -0.012 0.000 0.808 97 A HN 0.099 nan 8.150 nan 0.000 0.449 98 D N -0.143 120.253 120.400 -0.008 0.000 2.369 98 D HA 0.123 4.763 4.640 0.001 0.000 0.211 98 D C -0.070 176.224 176.300 -0.009 0.000 1.077 98 D CA 0.179 54.175 54.000 -0.007 0.000 0.842 98 D CB 0.242 41.040 40.800 -0.003 0.000 0.947 98 D HN 0.182 nan 8.370 nan 0.000 0.509 99 S N 1.617 117.310 115.700 -0.011 0.000 2.528 99 S HA 0.143 4.614 4.470 0.001 0.000 0.277 99 S C 0.573 175.155 174.600 -0.030 0.000 1.297 99 S CA -0.384 57.806 58.200 -0.016 0.000 1.052 99 S CB 1.441 64.634 63.200 -0.012 0.000 0.917 99 S HN -0.049 nan 8.310 nan 0.000 0.492 100 K N 2.887 123.266 120.400 -0.035 0.000 2.144 100 K HA 0.370 4.691 4.320 0.001 0.000 0.270 100 K C -2.641 173.920 176.600 -0.064 0.000 1.005 100 K CA -2.564 53.696 56.287 -0.044 0.000 0.932 100 K CB 0.146 32.623 32.500 -0.038 0.000 1.021 100 K HN 0.269 nan 8.250 nan 0.000 0.462 101 P HA -0.030 nan 4.420 nan 0.000 0.265 101 P C 0.698 177.939 177.300 -0.098 0.000 1.187 101 P CA 0.899 63.940 63.100 -0.097 0.000 0.766 101 P CB 0.418 32.068 31.700 -0.083 0.000 0.820 102 G N 1.095 109.818 108.800 -0.129 0.000 2.284 102 G HA2 -0.196 3.764 3.960 0.001 0.000 0.216 102 G HA3 -0.196 3.764 3.960 0.001 0.000 0.216 102 G C 0.377 175.207 174.900 -0.116 0.000 1.009 102 G CA 0.231 45.263 45.100 -0.115 0.000 0.625 102 G HN 0.827 nan 8.290 nan 0.000 0.501 103 T N -0.839 113.649 114.554 -0.110 0.000 2.881 103 T HA 0.734 5.084 4.350 0.001 0.000 0.278 103 T C 1.688 176.341 174.700 -0.078 0.000 0.982 103 T CA -0.091 61.960 62.100 -0.082 0.000 0.989 103 T CB 1.688 70.524 68.868 -0.053 0.000 1.058 103 T HN 0.203 nan 8.240 nan 0.000 0.529 104 I N 0.353 120.928 120.570 0.009 0.000 2.202 104 I HA -0.097 4.074 4.170 0.001 0.000 0.242 104 I C 3.065 179.266 176.117 0.140 0.000 1.091 104 I CA 1.174 62.563 61.300 0.150 0.000 1.368 104 I CB -0.250 37.869 38.000 0.198 0.000 1.058 104 I HN 0.649 nan 8.210 nan 0.000 0.410 105 R N 0.469 121.016 120.500 0.079 0.000 2.148 105 R HA -0.030 4.310 4.340 0.001 0.000 0.223 105 R C 2.353 178.657 176.300 0.006 0.000 1.088 105 R CA 1.102 57.244 56.100 0.070 0.000 0.985 105 R CB -0.510 29.826 30.300 0.059 0.000 0.880 105 R HN 0.429 nan 8.270 nan 0.000 0.451 106 G N 1.306 110.079 108.800 -0.044 0.000 2.402 106 G HA2 -0.238 3.722 3.960 0.001 0.000 0.216 106 G HA3 -0.238 3.722 3.960 0.001 0.000 0.216 106 G C 0.899 175.705 174.900 -0.156 0.000 1.162 106 G CA 0.793 45.843 45.100 -0.083 0.000 0.777 106 G HN 0.185 nan 8.290 nan 0.000 0.539 107 D N -0.105 120.112 120.400 -0.304 0.000 2.149 107 D HA 0.017 4.657 4.640 0.001 0.000 0.201 107 D C 1.593 177.561 176.300 -0.554 0.000 0.972 107 D CA 0.684 54.332 54.000 -0.586 0.000 0.835 107 D CB -0.077 40.060 40.800 -1.105 0.000 0.966 107 D HN 0.362 nan 8.370 nan 0.000 0.476 108 F N -0.294 119.660 119.950 0.006 0.000 2.728 108 F HA 0.193 4.721 4.527 0.001 0.000 0.314 108 F C 0.923 176.733 175.800 0.017 0.000 1.094 108 F CA -0.676 57.332 58.000 0.013 0.000 1.217 108 F CB 0.242 39.255 39.000 0.020 0.000 1.056 108 F HN -0.006 nan 8.300 nan 0.000 0.577 109 C N -1.988 117.397 119.300 0.141 0.000 3.332 109 C HA 0.687 5.147 4.460 0.001 0.000 0.329 109 C C 0.772 175.790 174.990 0.047 0.000 1.434 109 C CA -0.889 58.188 59.018 0.097 0.000 1.314 109 C CB 1.004 28.808 27.740 0.107 0.000 1.664 109 C HN 0.233 nan 8.230 nan 0.000 0.457 110 I N -0.109 120.480 120.570 0.032 0.000 4.033 110 I HA 0.233 4.403 4.170 0.001 0.000 0.296 110 I C 0.611 176.728 176.117 -0.000 0.000 1.210 110 I CA 0.341 61.648 61.300 0.012 0.000 1.341 110 I CB 0.150 38.155 38.000 0.009 0.000 1.369 110 I HN 0.786 nan 8.210 nan 0.000 0.453 111 Q N 1.015 120.812 119.800 -0.006 0.000 2.365 111 Q HA 0.256 4.597 4.340 0.001 0.000 0.269 111 Q C 0.352 176.332 176.000 -0.033 0.000 1.061 111 Q CA -0.194 55.594 55.803 -0.026 0.000 0.816 111 Q CB 3.309 32.024 28.738 -0.039 0.000 1.325 111 Q HN 0.055 nan 8.270 nan 0.000 0.446 112 V N 3.801 123.688 119.914 -0.045 0.000 2.594 112 V HA -0.091 4.029 4.120 0.001 0.000 0.253 112 V C 1.353 177.404 176.094 -0.072 0.000 1.069 112 V CA 2.696 64.967 62.300 -0.048 0.000 1.082 112 V CB -0.295 31.488 31.823 -0.066 0.000 0.680 112 V HN 0.945 nan 8.190 nan 0.000 0.469 113 G N -0.226 108.509 108.800 -0.109 0.000 2.511 113 G HA2 -0.048 3.912 3.960 0.001 0.000 0.217 113 G HA3 -0.048 3.912 3.960 0.001 0.000 0.217 113 G C 1.008 175.779 174.900 -0.215 0.000 1.133 113 G CA -0.099 44.899 45.100 -0.169 0.000 0.792 113 G HN 0.434 nan 8.290 nan 0.000 0.539 114 R N 1.152 121.574 120.500 -0.129 0.000 2.748 114 R HA 0.152 4.493 4.340 0.001 0.000 0.283 114 R C -0.249 176.067 176.300 0.027 0.000 1.507 114 R CA -0.332 55.721 56.100 -0.078 0.000 1.666 114 R CB 0.253 30.507 30.300 -0.078 0.000 1.237 114 R HN 0.408 nan 8.270 nan 0.000 0.633 115 N N 1.145 119.886 118.700 0.068 0.000 2.275 115 N HA 0.041 4.781 4.740 0.001 0.000 0.236 115 N C 0.815 176.400 175.510 0.125 0.000 1.154 115 N CA -0.493 52.608 53.050 0.085 0.000 0.866 115 N CB 0.247 38.776 38.487 0.070 0.000 1.093 115 N HN 0.352 nan 8.380 nan 0.000 0.515 116 I N -0.991 119.666 120.570 0.146 0.000 4.054 116 I HA -0.281 3.889 4.170 0.001 0.000 0.121 116 I C -0.163 176.035 176.117 0.135 0.000 0.419 116 I CA 1.306 62.690 61.300 0.140 0.000 1.233 116 I CB -0.632 37.447 38.000 0.132 0.000 1.090 116 I HN 0.473 nan 8.210 nan 0.000 0.191 117 I N -1.814 118.844 120.570 0.146 0.000 2.984 117 I HA 0.389 4.560 4.170 0.001 0.000 0.303 117 I C -0.987 175.233 176.117 0.173 0.000 1.381 117 I CA -0.775 60.601 61.300 0.127 0.000 0.988 117 I CB 1.843 39.904 38.000 0.101 0.000 1.307 117 I HN 0.180 nan 8.210 nan 0.000 0.460 118 H N 4.046 123.147 119.070 0.052 0.000 2.637 118 H HA 0.815 5.372 4.556 0.001 0.000 0.363 118 H C -0.963 174.381 175.328 0.026 0.000 1.131 118 H CA -0.255 55.852 56.048 0.098 0.000 1.183 118 H CB 2.132 31.995 29.762 0.168 0.000 1.637 118 H HN 0.700 nan 8.280 nan 0.000 0.531 119 G N 2.098 110.460 108.800 -0.732 0.000 2.591 119 G HA2 0.394 4.354 3.960 0.001 0.000 0.306 119 G HA3 0.394 4.354 3.960 0.001 0.000 0.306 119 G C -0.992 173.568 174.900 -0.568 0.000 1.334 119 G CA -0.864 43.902 45.100 -0.557 0.000 0.981 119 G HN 0.695 nan 8.290 nan 0.000 0.491 120 S N 0.688 116.292 115.700 -0.161 0.000 2.558 120 S HA 0.023 4.493 4.470 0.001 0.000 0.293 120 S C 1.272 175.889 174.600 0.027 0.000 1.292 120 S CA 0.373 58.617 58.200 0.073 0.000 1.063 120 S CB 0.893 64.185 63.200 0.153 0.000 0.831 120 S HN 0.807 nan 8.310 nan 0.000 0.499 121 D N 0.568 121.012 120.400 0.075 0.000 2.346 121 D HA -0.013 4.628 4.640 0.001 0.000 0.206 121 D C 0.517 176.849 176.300 0.053 0.000 1.001 121 D CA 0.196 54.232 54.000 0.060 0.000 0.871 121 D CB 0.173 41.026 40.800 0.088 0.000 0.943 121 D HN 0.467 nan 8.370 nan 0.000 0.518 122 S N -1.076 114.659 115.700 0.058 0.000 2.607 122 S HA 0.336 4.806 4.470 0.001 0.000 0.273 122 S C 0.820 175.448 174.600 0.046 0.000 1.148 122 S CA -0.607 57.621 58.200 0.047 0.000 0.833 122 S CB 1.782 65.009 63.200 0.045 0.000 1.130 122 S HN -0.174 nan 8.310 nan 0.000 0.470 123 V N 1.471 121.406 119.914 0.035 0.000 2.469 123 V HA -0.189 3.932 4.120 0.001 0.000 0.251 123 V C 2.722 178.837 176.094 0.035 0.000 1.064 123 V CA 2.633 64.952 62.300 0.032 0.000 1.066 123 V CB -1.462 30.375 31.823 0.023 0.000 0.667 123 V HN 1.030 nan 8.190 nan 0.000 0.461 124 E N 1.726 121.946 120.200 0.034 0.000 2.112 124 E HA -0.156 4.194 4.350 0.001 0.000 0.190 124 E C 2.082 178.704 176.600 0.037 0.000 0.979 124 E CA 1.509 57.928 56.400 0.031 0.000 0.814 124 E CB -0.645 29.070 29.700 0.025 0.000 0.762 124 E HN 0.626 nan 8.360 nan 0.000 0.460 125 S N 0.624 116.353 115.700 0.047 0.000 2.428 125 S HA 0.076 4.546 4.470 0.001 0.000 0.230 125 S C 2.236 176.884 174.600 0.080 0.000 1.014 125 S CA 0.494 58.728 58.200 0.056 0.000 0.957 125 S CB -0.310 62.932 63.200 0.071 0.000 0.784 125 S HN 0.452 nan 8.310 nan 0.000 0.499 126 A N 2.370 125.244 122.820 0.090 0.000 1.877 126 A HA -0.105 4.216 4.320 0.001 0.000 0.216 126 A C 2.289 179.926 177.584 0.088 0.000 1.186 126 A CA 1.558 53.664 52.037 0.115 0.000 0.620 126 A CB -0.593 18.459 19.000 0.086 0.000 0.822 126 A HN 0.427 nan 8.150 nan 0.000 0.443 127 E N -0.194 120.040 120.200 0.057 0.000 2.106 127 E HA -0.144 4.206 4.350 0.001 0.000 0.192 127 E C 1.928 178.549 176.600 0.036 0.000 0.984 127 E CA 1.272 57.697 56.400 0.042 0.000 0.806 127 E CB -0.288 29.430 29.700 0.030 0.000 0.750 127 E HN 0.582 nan 8.360 nan 0.000 0.458 128 K N 1.166 121.584 120.400 0.030 0.000 2.009 128 K HA -0.159 4.161 4.320 0.001 0.000 0.210 128 K C 2.004 178.613 176.600 0.014 0.000 1.049 128 K CA 1.617 57.913 56.287 0.015 0.000 0.929 128 K CB -0.015 32.488 32.500 0.005 0.000 0.714 128 K HN 0.086 nan 8.250 nan 0.000 0.440 129 E N -0.231 119.974 120.200 0.009 0.000 2.107 129 E HA -0.115 4.236 4.350 0.001 0.000 0.191 129 E C 2.035 178.561 176.600 -0.123 0.000 0.982 129 E CA 1.121 57.480 56.400 -0.068 0.000 0.809 129 E CB -0.059 29.545 29.700 -0.160 0.000 0.756 129 E HN 0.277 nan 8.360 nan 0.000 0.459 130 I N 0.865 121.439 120.570 0.007 0.000 2.226 130 I HA -0.204 3.966 4.170 0.001 0.000 0.245 130 I C 2.493 178.712 176.117 0.171 0.000 1.100 130 I CA 1.283 62.667 61.300 0.141 0.000 1.374 130 I CB -0.447 37.612 38.000 0.099 0.000 1.057 130 I HN 0.175 nan 8.210 nan 0.000 0.413 131 G N 0.656 109.508 108.800 0.087 0.000 2.421 131 G HA2 -0.209 3.751 3.960 0.001 0.000 0.217 131 G HA3 -0.209 3.751 3.960 0.001 0.000 0.217 131 G C 1.627 176.540 174.900 0.022 0.000 1.143 131 G CA 0.289 45.426 45.100 0.060 0.000 0.784 131 G HN 0.250 nan 8.290 nan 0.000 0.541 132 L N -1.259 119.971 121.223 0.011 0.000 2.156 132 L HA 0.220 4.560 4.340 0.001 0.000 0.208 132 L C 2.098 178.869 176.870 -0.166 0.000 1.095 132 L CA 1.309 56.093 54.840 -0.092 0.000 0.770 132 L CB -0.278 41.719 42.059 -0.103 0.000 0.914 132 L HN 0.358 nan 8.230 nan 0.000 0.439 133 W N -2.101 119.068 121.300 -0.218 0.000 2.907 133 W HA 0.254 4.914 4.660 0.000 0.000 0.271 133 W C 0.153 176.445 176.519 -0.379 0.000 1.253 133 W CA -0.310 56.866 57.345 -0.282 0.000 1.501 133 W CB 0.181 29.470 29.460 -0.284 0.000 1.047 133 W HN -0.178 nan 8.180 nan 0.000 0.610 134 F N -0.533 119.449 119.950 0.054 0.000 2.540 134 F HA 0.340 4.867 4.527 0.001 0.000 0.317 134 F C 0.155 175.904 175.800 -0.085 0.000 1.104 134 F CA -1.400 56.606 58.000 0.009 0.000 0.913 134 F CB 0.928 39.981 39.000 0.088 0.000 1.170 134 F HN -0.330 nan 8.300 nan 0.000 0.450 135 H N 3.996 123.189 119.070 0.204 0.000 2.732 135 H HA 0.125 4.681 4.556 0.001 0.000 0.351 135 H C -1.507 173.915 175.328 0.157 0.000 1.090 135 H CA -1.106 55.023 56.048 0.134 0.000 1.431 135 H CB 0.671 30.483 29.762 0.082 0.000 1.447 135 H HN 0.319 nan 8.280 nan 0.000 0.582 136 P HA -0.170 nan 4.420 nan 0.000 0.222 136 P C 0.692 178.067 177.300 0.125 0.000 1.147 136 P CA 1.101 64.288 63.100 0.145 0.000 0.790 136 P CB 0.410 32.171 31.700 0.101 0.000 0.780 137 E N 0.348 120.631 120.200 0.138 0.000 2.502 137 E HA -0.065 4.285 4.350 0.001 0.000 0.194 137 E C 1.109 177.784 176.600 0.125 0.000 1.062 137 E CA 0.452 56.912 56.400 0.101 0.000 0.867 137 E CB -0.431 29.307 29.700 0.064 0.000 0.888 137 E HN 0.374 nan 8.360 nan 0.000 0.510 138 E N 0.706 121.024 120.200 0.196 0.000 2.474 138 E HA 0.170 4.520 4.350 0.001 0.000 0.194 138 E C 0.179 176.882 176.600 0.172 0.000 1.041 138 E CA -0.058 56.485 56.400 0.237 0.000 0.874 138 E CB 0.331 30.276 29.700 0.409 0.000 0.914 138 E HN 0.220 nan 8.360 nan 0.000 0.498 139 L N 2.149 123.429 121.223 0.095 0.000 2.257 139 L HA 0.273 4.614 4.340 0.001 0.000 0.290 139 L C -0.381 176.500 176.870 0.018 0.000 1.044 139 L CA -0.687 54.147 54.840 -0.012 0.000 0.810 139 L CB 1.291 43.319 42.059 -0.051 0.000 1.193 139 L HN -0.184 nan 8.230 nan 0.000 0.425 140 V N 2.399 122.330 119.914 0.028 0.000 2.407 140 V HA 0.233 4.353 4.120 0.001 0.000 0.278 140 V C -0.422 175.757 176.094 0.141 0.000 1.037 140 V CA -0.512 61.846 62.300 0.098 0.000 0.900 140 V CB 1.780 33.677 31.823 0.123 0.000 0.983 140 V HN 0.655 nan 8.190 nan 0.000 0.459 141 D N 3.868 124.347 120.400 0.132 0.000 2.256 141 D HA 0.680 5.321 4.640 0.001 0.000 0.240 141 D C -0.881 175.539 176.300 0.200 0.000 1.062 141 D CA 0.042 54.089 54.000 0.078 0.000 0.832 141 D CB 1.314 42.129 40.800 0.024 0.000 1.135 141 D HN 0.615 nan 8.370 nan 0.000 0.484 142 Y N -1.731 118.573 120.300 0.007 0.000 2.689 142 Y HA 0.620 5.171 4.550 0.001 0.000 0.333 142 Y C -1.198 174.722 175.900 0.033 0.000 1.208 142 Y CA -1.274 56.837 58.100 0.018 0.000 1.055 142 Y CB 0.727 39.196 38.460 0.016 0.000 1.304 142 Y HN 0.073 nan 8.280 nan 0.000 0.455 143 T N 1.818 116.459 114.554 0.144 0.000 2.771 143 T HA 0.406 4.756 4.350 0.001 0.000 0.281 143 T C -0.267 174.532 174.700 0.166 0.000 0.982 143 T CA -0.629 61.512 62.100 0.068 0.000 0.978 143 T CB 1.169 70.081 68.868 0.073 0.000 0.930 143 T HN 0.785 nan 8.240 nan 0.000 0.447 144 S N 1.196 116.965 115.700 0.116 0.000 2.562 144 S HA 0.006 4.477 4.470 0.001 0.000 0.281 144 S C 1.990 176.683 174.600 0.156 0.000 1.333 144 S CA -0.665 57.643 58.200 0.181 0.000 1.052 144 S CB -0.201 63.093 63.200 0.156 0.000 0.884 144 S HN 0.970 nan 8.310 nan 0.000 0.506 145 C N 3.492 122.889 119.300 0.161 0.000 2.419 145 C HA 0.218 4.678 4.460 0.001 0.000 0.283 145 C C 2.081 177.182 174.990 0.185 0.000 1.373 145 C CA 0.388 59.495 59.018 0.148 0.000 1.781 145 C CB -2.035 25.782 27.740 0.129 0.000 1.886 145 C HN 0.861 nan 8.230 nan 0.000 0.520 146 A N 0.108 123.039 122.820 0.185 0.000 2.348 146 A HA 0.172 4.492 4.320 0.001 0.000 0.224 146 A C 2.164 179.859 177.584 0.185 0.000 1.227 146 A CA 0.689 52.870 52.037 0.240 0.000 0.885 146 A CB -0.542 18.558 19.000 0.168 0.000 0.933 146 A HN 0.707 nan 8.150 nan 0.000 0.506 147 Q N 1.014 120.890 119.800 0.126 0.000 2.112 147 Q HA -0.219 4.122 4.340 0.001 0.000 0.206 147 Q C 1.122 177.147 176.000 0.042 0.000 0.987 147 Q CA 2.249 58.119 55.803 0.112 0.000 0.858 147 Q CB -0.228 28.584 28.738 0.123 0.000 0.905 147 Q HN 0.544 nan 8.270 nan 0.000 0.420 148 N N -0.874 117.765 118.700 -0.103 0.000 2.550 148 N HA -0.085 4.656 4.740 0.001 0.000 0.186 148 N C 0.198 175.404 175.510 -0.507 0.000 1.110 148 N CA 0.865 53.722 53.050 -0.322 0.000 0.912 148 N CB -0.065 38.127 38.487 -0.492 0.000 0.968 148 N HN 0.480 nan 8.380 nan 0.000 0.448 149 W N -0.232 121.060 121.300 -0.014 0.000 3.107 149 W HA 0.405 5.066 4.660 0.001 0.000 0.293 149 W C 1.565 178.017 176.519 -0.112 0.000 1.239 149 W CA -0.506 56.812 57.345 -0.046 0.000 1.653 149 W CB 0.175 29.612 29.460 -0.038 0.000 1.068 149 W HN -0.072 nan 8.180 nan 0.000 0.615 150 I N -1.705 118.839 120.570 -0.043 0.000 3.081 150 I HA 0.018 4.188 4.170 0.001 0.000 0.274 150 I C -0.258 175.519 176.117 -0.567 0.000 1.178 150 I CA 0.608 61.698 61.300 -0.350 0.000 1.460 150 I CB 0.105 37.788 38.000 -0.528 0.000 1.137 150 I HN -0.263 nan 8.210 nan 0.000 0.443 151 Y N 0.812 121.106 120.300 -0.011 0.000 2.499 151 Y HA 0.389 4.940 4.550 0.001 0.000 0.347 151 Y C 0.239 176.102 175.900 -0.063 0.000 0.987 151 Y CA -1.551 56.533 58.100 -0.026 0.000 1.044 151 Y CB 0.877 39.327 38.460 -0.018 0.000 1.245 151 Y HN -0.064 nan 8.280 nan 0.000 0.461 152 E N 0.000 120.272 120.200 0.120 0.000 2.725 152 E HA 0.000 4.350 4.350 0.001 0.000 0.291 152 E CA 0.000 56.414 56.400 0.023 0.000 0.976 152 E CB 0.000 29.713 29.700 0.022 0.000 0.812 152 E HN 0.000 nan 8.360 nan 0.000 0.440