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 2xgu_1_A DATA FIRST_RESID 1 DATA SEQUENCE PIMLRGGRQE YEPVGPGLIA AWLKQVQEHG LTHPATITYF GVISINFTSV DATA SEQUENCE DINMLLNVTP GFAAEKQLVI DKIKEKAIAW DEMHPPPPAD AAGPVPLTSD DATA SEQUENCE QIRGIGLSPE EAAGPRFADA RTLYRTWVLE ALQECQRTIS PLE VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 P HA 0.000 nan 4.420 nan 0.000 0.216 1 P C 0.000 177.298 177.300 -0.003 0.000 1.155 1 P CA 0.000 63.035 63.100 -0.108 0.000 0.800 1 P CB 0.000 31.672 31.700 -0.046 0.000 0.726 2 I N 2.098 122.732 120.570 0.106 0.000 2.353 2 I HA 0.543 4.715 4.170 0.002 0.000 0.293 2 I C 0.639 176.781 176.117 0.041 0.000 0.992 2 I CA -0.600 60.760 61.300 0.101 0.000 1.268 2 I CB 1.091 39.157 38.000 0.110 0.000 1.387 2 I HN 0.326 nan 8.210 nan 0.000 0.478 3 M N 6.151 125.762 119.600 0.019 0.000 2.531 3 M HA 0.552 5.033 4.480 0.002 0.000 0.286 3 M C -1.963 174.339 176.300 0.003 0.000 1.232 3 M CA -0.893 54.408 55.300 0.002 0.000 0.877 3 M CB 2.403 34.991 32.600 -0.020 0.000 1.726 3 M HN 0.316 nan 8.290 nan 0.000 0.463 4 L N 2.852 124.074 121.223 -0.001 0.000 2.290 4 L HA 0.533 4.875 4.340 0.002 0.000 0.284 4 L C -0.047 176.820 176.870 -0.006 0.000 1.078 4 L CA -0.180 54.660 54.840 -0.001 0.000 0.815 4 L CB 0.571 42.629 42.059 -0.002 0.000 1.162 4 L HN 0.701 nan 8.230 nan 0.000 0.435 5 R N 2.344 122.841 120.500 -0.004 0.000 2.502 5 R HA 0.329 4.670 4.340 0.002 0.000 0.298 5 R C 0.355 176.653 176.300 -0.004 0.000 1.018 5 R CA -0.330 55.766 56.100 -0.007 0.000 0.899 5 R CB 1.941 32.235 30.300 -0.011 0.000 1.181 5 R HN 0.873 nan 8.270 nan 0.000 0.444 6 G N 1.263 110.060 108.800 -0.005 0.000 2.249 6 G HA2 -0.289 3.672 3.960 0.002 0.000 0.273 6 G HA3 -0.289 3.672 3.960 0.002 0.000 0.273 6 G C 0.833 175.731 174.900 -0.002 0.000 1.036 6 G CA 0.847 45.944 45.100 -0.004 0.000 0.824 6 G HN 1.199 nan 8.290 nan 0.000 0.504 7 G N -1.840 106.959 108.800 -0.002 0.000 2.225 7 G HA2 -0.241 3.720 3.960 0.002 0.000 0.254 7 G HA3 -0.241 3.720 3.960 0.002 0.000 0.254 7 G C 0.411 175.311 174.900 0.000 0.000 0.988 7 G CA 1.012 46.111 45.100 -0.002 0.000 0.625 7 G HN 1.159 nan 8.290 nan 0.000 0.527 8 R N 0.151 120.652 120.500 0.002 0.000 2.732 8 R HA 0.576 4.917 4.340 0.002 0.000 0.278 8 R C -0.047 176.258 176.300 0.009 0.000 0.976 8 R CA -0.843 55.260 56.100 0.005 0.000 0.963 8 R CB 1.076 31.379 30.300 0.006 0.000 1.150 8 R HN 0.278 nan 8.270 nan 0.000 0.478 9 Q N 1.976 121.784 119.800 0.014 0.000 2.289 9 Q HA 0.050 4.392 4.340 0.002 0.000 0.273 9 Q C -0.391 175.628 176.000 0.032 0.000 1.029 9 Q CA 0.532 56.349 55.803 0.023 0.000 0.896 9 Q CB 0.827 29.581 28.738 0.027 0.000 1.182 9 Q HN 0.306 nan 8.270 nan 0.000 0.385 10 E N 2.062 122.284 120.200 0.037 0.000 2.343 10 E HA 0.241 4.593 4.350 0.002 0.000 0.270 10 E C -1.527 175.123 176.600 0.083 0.000 0.895 10 E CA -0.781 55.648 56.400 0.049 0.000 0.767 10 E CB 1.849 31.557 29.700 0.015 0.000 1.248 10 E HN 0.469 nan 8.360 nan 0.000 0.440 11 Y N 1.222 121.506 120.300 -0.026 0.000 2.360 11 Y HA 0.361 4.913 4.550 0.003 0.000 0.337 11 Y C -0.595 175.277 175.900 -0.047 0.000 1.039 11 Y CA -0.325 57.752 58.100 -0.039 0.000 1.109 11 Y CB 1.138 39.573 38.460 -0.041 0.000 1.201 11 Y HN 0.258 nan 8.280 nan 0.000 0.458 12 E N 7.057 126.666 120.200 -0.985 0.000 2.314 12 E HA 0.337 4.688 4.350 0.002 0.000 0.272 12 E C -2.855 173.043 176.600 -1.170 0.000 0.884 12 E CA -2.212 53.670 56.400 -0.863 0.000 0.753 12 E CB 2.033 31.500 29.700 -0.388 0.000 1.213 12 E HN 0.427 nan 8.360 nan 0.000 0.432 13 P HA 0.066 nan 4.420 nan 0.000 0.273 13 P C 0.170 177.270 177.300 -0.334 0.000 1.250 13 P CA -0.421 62.431 63.100 -0.413 0.000 0.793 13 P CB 0.565 32.180 31.700 -0.142 0.000 1.011 14 V N 0.943 120.683 119.914 -0.289 0.000 2.599 14 V HA 0.169 4.290 4.120 0.002 0.000 0.300 14 V C 1.521 177.550 176.094 -0.109 0.000 1.034 14 V CA 0.668 62.829 62.300 -0.232 0.000 1.115 14 V CB -0.310 31.383 31.823 -0.217 0.000 0.934 14 V HN 0.775 nan 8.190 nan 0.000 0.485 15 G N 5.537 114.297 108.800 -0.067 0.000 2.539 15 G HA2 0.371 4.333 3.960 0.002 0.000 0.258 15 G HA3 0.371 4.333 3.960 0.002 0.000 0.258 15 G C -1.076 173.833 174.900 0.015 0.000 1.202 15 G CA -0.821 44.262 45.100 -0.029 0.000 0.851 15 G HN 0.613 nan 8.290 nan 0.000 0.556 16 P HA -0.084 nan 4.420 nan 0.000 0.220 16 P C 1.826 179.163 177.300 0.062 0.000 1.148 16 P CA 1.450 64.574 63.100 0.041 0.000 0.803 16 P CB 0.086 31.803 31.700 0.028 0.000 0.782 17 G N 0.604 109.437 108.800 0.055 0.000 2.402 17 G HA2 -0.221 3.740 3.960 0.002 0.000 0.216 17 G HA3 -0.221 3.740 3.960 0.002 0.000 0.216 17 G C 1.496 176.462 174.900 0.109 0.000 1.162 17 G CA 0.485 45.627 45.100 0.070 0.000 0.777 17 G HN 0.229 nan 8.290 nan 0.000 0.539 18 L N 0.777 122.069 121.223 0.115 0.000 2.093 18 L HA 0.163 4.504 4.340 0.002 0.000 0.208 18 L C 2.655 179.672 176.870 0.245 0.000 1.085 18 L CA 1.145 56.091 54.840 0.177 0.000 0.755 18 L CB -0.410 41.742 42.059 0.154 0.000 0.904 18 L HN 0.258 nan 8.230 nan 0.000 0.435 19 I N -0.400 120.288 120.570 0.196 0.000 2.163 19 I HA -0.329 3.842 4.170 0.002 0.000 0.243 19 I C 2.582 178.845 176.117 0.244 0.000 1.085 19 I CA 1.328 62.772 61.300 0.241 0.000 1.347 19 I CB -0.677 37.420 38.000 0.162 0.000 1.044 19 I HN 0.348 nan 8.210 nan 0.000 0.408 20 A N 0.626 123.544 122.820 0.164 0.000 1.902 20 A HA -0.162 4.159 4.320 0.002 0.000 0.217 20 A C 2.520 180.181 177.584 0.128 0.000 1.181 20 A CA 1.912 54.021 52.037 0.120 0.000 0.623 20 A CB -0.816 18.235 19.000 0.084 0.000 0.818 20 A HN 0.451 nan 8.150 nan 0.000 0.443 21 A N -1.209 121.720 122.820 0.181 0.000 1.898 21 A HA -0.149 4.172 4.320 0.002 0.000 0.216 21 A C 2.122 179.831 177.584 0.209 0.000 1.181 21 A CA 1.274 53.431 52.037 0.201 0.000 0.620 21 A CB -0.922 18.240 19.000 0.271 0.000 0.819 21 A HN 0.883 nan 8.150 nan 0.000 0.442 22 W N 0.852 122.232 121.300 0.133 0.000 2.355 22 W HA -0.184 4.477 4.660 0.001 0.000 0.309 22 W C 1.519 178.031 176.519 -0.011 0.000 1.206 22 W CA 1.646 59.038 57.345 0.079 0.000 1.284 22 W CB -0.310 29.276 29.460 0.210 0.000 1.145 22 W HN 0.294 nan 8.180 nan 0.000 0.502 23 L N 1.167 122.337 121.223 -0.088 0.000 2.046 23 L HA -0.263 4.079 4.340 0.002 0.000 0.208 23 L C 2.770 179.500 176.870 -0.233 0.000 1.077 23 L CA 1.732 56.439 54.840 -0.222 0.000 0.747 23 L CB -1.231 40.819 42.059 -0.016 0.000 0.896 23 L HN -0.249 nan 8.230 nan 0.000 0.432 24 K N -0.702 119.612 120.400 -0.143 0.000 2.097 24 K HA -0.227 4.094 4.320 0.002 0.000 0.206 24 K C 1.884 178.357 176.600 -0.212 0.000 1.049 24 K CA 1.408 57.615 56.287 -0.134 0.000 0.933 24 K CB -0.439 32.024 32.500 -0.061 0.000 0.717 24 K HN 0.362 nan 8.250 nan 0.000 0.442 25 Q N 0.776 120.388 119.800 -0.314 0.000 2.050 25 Q HA -0.100 4.241 4.340 0.002 0.000 0.202 25 Q C 1.966 177.736 176.000 -0.384 0.000 0.980 25 Q CA 2.174 57.755 55.803 -0.370 0.000 0.840 25 Q CB -0.621 27.614 28.738 -0.837 0.000 0.898 25 Q HN 0.263 nan 8.270 nan 0.000 0.424 26 V N 0.763 120.289 119.914 -0.647 0.000 2.295 26 V HA -0.276 3.845 4.120 0.002 0.000 0.246 26 V C 2.486 178.403 176.094 -0.296 0.000 1.049 26 V CA 2.253 64.176 62.300 -0.628 0.000 1.024 26 V CB -0.804 30.533 31.823 -0.810 0.000 0.648 26 V HN 0.546 nan 8.190 nan 0.000 0.447 27 Q N -0.210 119.487 119.800 -0.171 0.000 2.124 27 Q HA -0.289 4.052 4.340 0.002 0.000 0.202 27 Q C 2.245 178.190 176.000 -0.090 0.000 0.977 27 Q CA 2.160 57.952 55.803 -0.019 0.000 0.850 27 Q CB -0.030 28.674 28.738 -0.057 0.000 0.901 27 Q HN 0.684 nan 8.270 nan 0.000 0.429 28 E N -1.005 119.045 120.200 -0.251 0.000 2.158 28 E HA -0.142 4.209 4.350 0.002 0.000 0.191 28 E C 0.787 177.010 176.600 -0.629 0.000 0.982 28 E CA 1.630 57.744 56.400 -0.477 0.000 0.823 28 E CB 0.158 29.451 29.700 -0.679 0.000 0.766 28 E HN 0.582 nan 8.360 nan 0.000 0.468 29 H N -2.097 116.840 119.070 -0.221 0.000 3.205 29 H HA 0.495 5.052 4.556 0.002 0.000 0.252 29 H C 0.247 175.423 175.328 -0.254 0.000 1.015 29 H CA 0.214 56.062 56.048 -0.334 0.000 1.192 29 H CB 1.625 31.085 29.762 -0.504 0.000 1.474 29 H HN 0.212 nan 8.280 nan 0.000 0.484 30 G N 0.653 109.335 108.800 -0.197 0.000 2.697 30 G HA2 -0.182 3.780 3.960 0.002 0.000 0.686 30 G HA3 -0.182 3.780 3.960 0.002 0.000 0.686 30 G C 0.080 174.599 174.900 -0.636 0.000 1.179 30 G CA -0.235 44.573 45.100 -0.487 0.000 0.765 30 G HN 0.209 nan 8.290 nan 0.000 0.649 31 L N 1.071 121.654 121.223 -1.066 0.000 2.083 31 L HA 0.151 4.492 4.340 0.002 0.000 0.209 31 L C 2.709 179.436 176.870 -0.237 0.000 1.083 31 L CA 3.488 57.965 54.840 -0.604 0.000 0.752 31 L CB -0.289 41.442 42.059 -0.546 0.000 0.899 31 L HN 1.293 nan 8.230 nan 0.000 0.433 32 T N -3.868 110.585 114.554 -0.168 0.000 3.174 32 T HA 0.105 4.456 4.350 0.002 0.000 0.269 32 T C 0.751 175.447 174.700 -0.006 0.000 1.017 32 T CA -0.472 61.596 62.100 -0.053 0.000 0.899 32 T CB -0.846 68.001 68.868 -0.035 0.000 1.077 32 T HN 0.332 nan 8.240 nan 0.000 0.552 33 H N 2.664 121.683 119.070 -0.086 0.000 2.897 33 H HA 0.120 4.678 4.556 0.003 0.000 0.347 33 H C -1.821 173.491 175.328 -0.027 0.000 1.068 33 H CA -1.244 54.779 56.048 -0.042 0.000 1.426 33 H CB 1.572 31.314 29.762 -0.034 0.000 1.410 33 H HN -0.041 nan 8.280 nan 0.000 0.597 34 P HA -0.164 nan 4.420 nan 0.000 0.216 34 P C 1.117 178.452 177.300 0.059 0.000 1.153 34 P CA 2.292 65.320 63.100 -0.120 0.000 0.858 34 P CB -0.038 31.537 31.700 -0.209 0.000 0.789 35 A N -1.143 121.815 122.820 0.231 0.000 1.972 35 A HA -0.172 4.149 4.320 0.002 0.000 0.219 35 A C 2.202 179.877 177.584 0.151 0.000 1.169 35 A CA 2.286 54.426 52.037 0.172 0.000 0.635 35 A CB -1.833 17.217 19.000 0.083 0.000 0.810 35 A HN 0.175 nan 8.150 nan 0.000 0.446 36 T N 0.288 114.937 114.554 0.157 0.000 2.821 36 T HA -0.042 4.309 4.350 0.002 0.000 0.267 36 T C 1.764 176.644 174.700 0.299 0.000 1.046 36 T CA 1.404 63.585 62.100 0.134 0.000 1.139 36 T CB -0.374 68.482 68.868 -0.021 0.000 0.871 36 T HN 0.460 nan 8.240 nan 0.000 0.454 37 I N 1.220 121.912 120.570 0.204 0.000 2.226 37 I HA -0.168 4.004 4.170 0.002 0.000 0.245 37 I C 2.720 178.966 176.117 0.215 0.000 1.100 37 I CA 1.093 62.512 61.300 0.197 0.000 1.374 37 I CB -0.803 37.252 38.000 0.092 0.000 1.057 37 I HN 0.213 nan 8.210 nan 0.000 0.413 38 T N 0.025 114.678 114.554 0.164 0.000 2.720 38 T HA -0.270 4.081 4.350 0.002 0.000 0.268 38 T C 1.795 176.592 174.700 0.161 0.000 1.037 38 T CA 1.632 63.807 62.100 0.125 0.000 1.144 38 T CB -0.510 68.410 68.868 0.088 0.000 0.864 38 T HN 0.367 nan 8.240 nan 0.000 0.444 39 Y N 0.535 120.904 120.300 0.115 0.000 2.128 39 Y HA -0.201 4.349 4.550 0.001 0.000 0.284 39 Y C 2.097 178.073 175.900 0.126 0.000 1.154 39 Y CA 1.410 59.590 58.100 0.133 0.000 1.149 39 Y CB -0.387 38.197 38.460 0.206 0.000 0.976 39 Y HN 0.204 nan 8.280 nan 0.000 0.505 40 F N 0.474 120.622 119.950 0.330 0.000 2.134 40 F HA -0.099 4.429 4.527 0.002 0.000 0.299 40 F C 2.360 178.051 175.800 -0.180 0.000 1.097 40 F CA 1.785 59.773 58.000 -0.020 0.000 1.264 40 F CB -0.889 38.071 39.000 -0.068 0.000 1.001 40 F HN 0.076 nan 8.300 nan 0.000 0.479 41 G N -0.218 108.588 108.800 0.011 0.000 2.440 41 G HA2 -0.240 3.722 3.960 0.002 0.000 0.218 41 G HA3 -0.240 3.722 3.960 0.002 0.000 0.218 41 G C 1.752 176.499 174.900 -0.255 0.000 1.154 41 G CA 1.282 46.313 45.100 -0.114 0.000 0.767 41 G HN 0.335 nan 8.290 nan 0.000 0.552 42 V N 2.184 121.956 119.914 -0.236 0.000 2.307 42 V HA -0.173 3.948 4.120 0.002 0.000 0.245 42 V C 2.778 178.632 176.094 -0.400 0.000 1.045 42 V CA 1.844 63.978 62.300 -0.277 0.000 1.024 42 V CB -0.504 31.164 31.823 -0.258 0.000 0.651 42 V HN 0.641 nan 8.190 nan 0.000 0.449 43 I N -0.017 120.230 120.570 -0.539 0.000 2.761 43 I HA -0.053 4.118 4.170 0.002 0.000 0.261 43 I C 2.108 177.614 176.117 -1.018 0.000 1.198 43 I CA 1.628 62.557 61.300 -0.619 0.000 1.482 43 I CB -0.459 37.221 38.000 -0.533 0.000 1.100 43 I HN 0.359 nan 8.210 nan 0.000 0.445 44 S N 0.886 115.856 115.700 -1.217 0.000 2.575 44 S HA 0.339 4.810 4.470 0.002 0.000 0.215 44 S C 0.805 174.907 174.600 -0.829 0.000 0.966 44 S CA -0.546 56.642 58.200 -1.688 0.000 0.911 44 S CB -0.891 61.373 63.200 -1.559 0.000 0.780 44 S HN 0.382 nan 8.310 nan 0.000 0.514 45 I N 3.369 123.633 120.570 -0.511 0.000 2.821 45 I HA -0.034 4.137 4.170 0.002 0.000 0.294 45 I C 0.284 176.350 176.117 -0.085 0.000 1.210 45 I CA 0.168 61.326 61.300 -0.236 0.000 1.430 45 I CB -0.231 37.662 38.000 -0.179 0.000 1.356 45 I HN 0.270 nan 8.210 nan 0.000 0.563 46 N N 3.293 121.990 118.700 -0.006 0.000 2.909 46 N HA -0.207 4.534 4.740 0.002 0.000 0.242 46 N C -0.312 175.332 175.510 0.224 0.000 0.975 46 N CA 0.841 53.942 53.050 0.085 0.000 0.921 46 N CB -1.250 37.277 38.487 0.066 0.000 1.112 46 N HN 0.336 nan 8.380 nan 0.000 0.581 47 F N 2.030 121.936 119.950 -0.073 0.000 2.506 47 F HA 0.165 4.692 4.527 0.001 0.000 0.351 47 F C 2.053 177.855 175.800 0.004 0.000 1.136 47 F CA -0.448 57.526 58.000 -0.043 0.000 1.298 47 F CB 0.270 39.203 39.000 -0.112 0.000 1.145 47 F HN -0.002 nan 8.300 nan 0.000 0.593 48 T N -1.260 113.375 114.554 0.135 0.000 2.788 48 T HA 0.222 4.573 4.350 0.002 0.000 0.280 48 T C 1.299 176.061 174.700 0.103 0.000 0.984 48 T CA -0.094 62.044 62.100 0.064 0.000 0.972 48 T CB 0.840 69.678 68.868 -0.051 0.000 1.039 48 T HN 0.571 nan 8.240 nan 0.000 0.530 49 S N 0.204 115.940 115.700 0.059 0.000 2.382 49 S HA -0.128 4.344 4.470 0.002 0.000 0.228 49 S C 2.010 176.667 174.600 0.095 0.000 1.027 49 S CA 1.178 59.465 58.200 0.146 0.000 0.991 49 S CB -1.145 61.965 63.200 -0.150 0.000 0.823 49 S HN 0.559 nan 8.310 nan 0.000 0.469 50 V N 2.997 122.891 119.914 -0.034 0.000 2.343 50 V HA -0.169 3.952 4.120 0.002 0.000 0.247 50 V C 2.469 178.571 176.094 0.013 0.000 1.051 50 V CA 2.145 64.425 62.300 -0.033 0.000 1.036 50 V CB -0.874 30.889 31.823 -0.100 0.000 0.654 50 V HN 0.434 nan 8.190 nan 0.000 0.451 51 D N 0.124 120.514 120.400 -0.016 0.000 2.123 51 D HA -0.153 4.488 4.640 0.002 0.000 0.196 51 D C 2.074 178.409 176.300 0.059 0.000 0.992 51 D CA 1.478 55.396 54.000 -0.136 0.000 0.833 51 D CB -0.209 40.282 40.800 -0.514 0.000 0.954 51 D HN 0.403 nan 8.370 nan 0.000 0.455 52 I N 1.161 121.876 120.570 0.241 0.000 2.179 52 I HA -0.251 3.920 4.170 0.002 0.000 0.242 52 I C 1.942 178.217 176.117 0.264 0.000 1.088 52 I CA 0.828 62.334 61.300 0.343 0.000 1.357 52 I CB -0.194 37.989 38.000 0.306 0.000 1.051 52 I HN -0.064 nan 8.210 nan 0.000 0.409 53 N N 0.287 119.133 118.700 0.243 0.000 2.244 53 N HA -0.153 4.588 4.740 0.002 0.000 0.183 53 N C 1.818 177.411 175.510 0.138 0.000 1.016 53 N CA 1.059 54.224 53.050 0.192 0.000 0.866 53 N CB -0.264 38.317 38.487 0.157 0.000 0.980 53 N HN 0.246 nan 8.380 nan 0.000 0.430 54 M N 0.760 120.426 119.600 0.110 0.000 2.080 54 M HA -0.055 4.426 4.480 0.002 0.000 0.260 54 M C 1.927 178.305 176.300 0.129 0.000 1.068 54 M CA 1.175 56.528 55.300 0.089 0.000 1.109 54 M CB -0.663 31.961 32.600 0.040 0.000 1.342 54 M HN 0.110 nan 8.290 nan 0.000 0.405 55 L N -0.549 120.761 121.223 0.144 0.000 2.093 55 L HA -0.223 4.118 4.340 0.002 0.000 0.208 55 L C 2.368 179.387 176.870 0.248 0.000 1.085 55 L CA 0.795 55.729 54.840 0.157 0.000 0.755 55 L CB -0.528 41.525 42.059 -0.010 0.000 0.904 55 L HN 0.316 nan 8.230 nan 0.000 0.435 56 L N -0.460 120.879 121.223 0.194 0.000 2.017 56 L HA -0.241 4.100 4.340 0.002 0.000 0.208 56 L C 2.038 179.021 176.870 0.190 0.000 1.073 56 L CA 1.709 56.659 54.840 0.184 0.000 0.745 56 L CB -0.614 41.511 42.059 0.110 0.000 0.894 56 L HN 0.386 nan 8.230 nan 0.000 0.432 57 N N -0.467 118.328 118.700 0.159 0.000 2.331 57 N HA -0.123 4.619 4.740 0.002 0.000 0.180 57 N C 1.611 177.204 175.510 0.137 0.000 1.019 57 N CA 1.039 54.166 53.050 0.130 0.000 0.881 57 N CB 0.149 38.697 38.487 0.103 0.000 0.972 57 N HN 0.272 nan 8.380 nan 0.000 0.435 58 V N -1.877 118.140 119.914 0.171 0.000 3.623 58 V HA 0.100 4.221 4.120 0.002 0.000 0.271 58 V C 0.520 176.724 176.094 0.184 0.000 1.248 58 V CA 0.237 62.636 62.300 0.165 0.000 1.156 58 V CB -0.458 31.469 31.823 0.172 0.000 0.870 58 V HN -0.038 nan 8.190 nan 0.000 0.453 59 T N 5.608 120.299 114.554 0.228 0.000 2.752 59 T HA 0.366 4.717 4.350 0.002 0.000 0.295 59 T C -2.060 172.728 174.700 0.146 0.000 0.923 59 T CA -0.301 61.918 62.100 0.198 0.000 1.112 59 T CB 0.999 70.021 68.868 0.257 0.000 0.884 59 T HN 0.525 nan 8.240 nan 0.000 0.525 60 P HA 0.550 nan 4.420 nan 0.000 0.281 60 P C 0.636 178.001 177.300 0.109 0.000 1.264 60 P CA -0.045 63.107 63.100 0.087 0.000 0.824 60 P CB 0.944 32.673 31.700 0.049 0.000 1.092 61 G N 1.190 110.013 108.800 0.037 0.000 2.645 61 G HA2 -0.267 3.694 3.960 0.002 0.000 0.246 61 G HA3 -0.267 3.694 3.960 0.002 0.000 0.246 61 G C -0.233 174.704 174.900 0.061 0.000 1.322 61 G CA -0.025 45.039 45.100 -0.061 0.000 0.898 61 G HN 0.399 nan 8.290 nan 0.000 0.573 62 F N -1.250 118.688 119.950 -0.019 0.000 3.079 62 F HA -0.194 4.334 4.527 0.001 0.000 0.274 62 F C 2.357 178.156 175.800 -0.001 0.000 0.940 62 F CA 1.361 59.353 58.000 -0.014 0.000 0.932 62 F CB -1.744 37.242 39.000 -0.022 0.000 0.891 62 F HN 1.534 nan 8.300 nan 0.000 0.722 63 A N 0.040 122.911 122.820 0.084 0.000 1.908 63 A HA 0.014 4.335 4.320 0.002 0.000 0.218 63 A C 2.371 179.996 177.584 0.068 0.000 1.181 63 A CA 2.127 54.203 52.037 0.066 0.000 0.627 63 A CB -0.862 18.154 19.000 0.026 0.000 0.818 63 A HN 0.760 nan 8.150 nan 0.000 0.445 64 A N -0.324 122.533 122.820 0.061 0.000 1.858 64 A HA -0.126 4.195 4.320 0.002 0.000 0.216 64 A C 1.911 179.536 177.584 0.069 0.000 1.190 64 A CA 1.953 54.023 52.037 0.054 0.000 0.617 64 A CB -0.560 18.466 19.000 0.044 0.000 0.827 64 A HN 0.500 nan 8.150 nan 0.000 0.443 65 E N -0.160 120.104 120.200 0.107 0.000 2.051 65 E HA -0.154 4.197 4.350 0.002 0.000 0.192 65 E C 2.055 178.697 176.600 0.069 0.000 0.991 65 E CA 1.479 57.935 56.400 0.093 0.000 0.799 65 E CB -0.184 29.594 29.700 0.131 0.000 0.748 65 E HN 0.621 nan 8.360 nan 0.000 0.449 66 K N 0.440 120.896 120.400 0.094 0.000 2.057 66 K HA -0.237 4.084 4.320 0.002 0.000 0.207 66 K C 2.426 179.057 176.600 0.052 0.000 1.049 66 K CA 1.458 57.787 56.287 0.070 0.000 0.931 66 K CB -0.075 32.484 32.500 0.098 0.000 0.714 66 K HN 0.034 nan 8.250 nan 0.000 0.440 67 Q N 0.105 119.938 119.800 0.054 0.000 2.124 67 Q HA -0.143 4.198 4.340 0.002 0.000 0.202 67 Q C 2.393 178.411 176.000 0.031 0.000 0.977 67 Q CA 1.550 57.377 55.803 0.041 0.000 0.850 67 Q CB -0.948 27.812 28.738 0.037 0.000 0.901 67 Q HN 0.507 nan 8.270 nan 0.000 0.429 68 L N -0.699 120.542 121.223 0.029 0.000 2.056 68 L HA 0.021 4.362 4.340 0.002 0.000 0.207 68 L C 2.825 179.702 176.870 0.012 0.000 1.078 68 L CA 2.283 57.135 54.840 0.019 0.000 0.749 68 L CB -1.585 40.486 42.059 0.019 0.000 0.901 68 L HN 0.450 nan 8.230 nan 0.000 0.433 69 V N -0.199 119.721 119.914 0.010 0.000 2.295 69 V HA -0.245 3.877 4.120 0.002 0.000 0.246 69 V C 2.640 178.738 176.094 0.008 0.000 1.049 69 V CA 1.792 64.091 62.300 -0.003 0.000 1.024 69 V CB -0.575 31.235 31.823 -0.021 0.000 0.648 69 V HN 0.647 nan 8.190 nan 0.000 0.447 70 I N 0.242 120.826 120.570 0.024 0.000 2.286 70 I HA -0.174 3.997 4.170 0.002 0.000 0.248 70 I C 2.251 178.388 176.117 0.034 0.000 1.115 70 I CA 1.441 62.766 61.300 0.041 0.000 1.392 70 I CB -1.359 36.672 38.000 0.052 0.000 1.065 70 I HN 0.336 nan 8.210 nan 0.000 0.418 71 D N 1.141 121.555 120.400 0.022 0.000 2.149 71 D HA -0.171 4.470 4.640 0.002 0.000 0.198 71 D C 2.215 178.514 176.300 -0.002 0.000 0.990 71 D CA 1.157 55.165 54.000 0.013 0.000 0.839 71 D CB -0.052 40.754 40.800 0.011 0.000 0.948 71 D HN 0.358 nan 8.370 nan 0.000 0.460 72 K N 0.037 120.434 120.400 -0.006 0.000 2.103 72 K HA 0.016 4.337 4.320 0.002 0.000 0.204 72 K C 2.296 178.869 176.600 -0.046 0.000 1.052 72 K CA 0.391 56.662 56.287 -0.026 0.000 0.945 72 K CB 0.048 32.535 32.500 -0.022 0.000 0.722 72 K HN 0.155 nan 8.250 nan 0.000 0.443 73 I N 1.502 122.067 120.570 -0.009 0.000 2.208 73 I HA -0.314 3.857 4.170 0.002 0.000 0.245 73 I C 2.154 178.256 176.117 -0.025 0.000 1.097 73 I CA 1.438 62.750 61.300 0.019 0.000 1.363 73 I CB -0.177 37.904 38.000 0.136 0.000 1.051 73 I HN 0.111 nan 8.210 nan 0.000 0.413 74 K N 0.577 120.979 120.400 0.003 0.000 2.097 74 K HA -0.187 4.134 4.320 0.002 0.000 0.206 74 K C 1.998 178.568 176.600 -0.049 0.000 1.049 74 K CA 1.412 57.698 56.287 -0.002 0.000 0.933 74 K CB -0.124 32.387 32.500 0.018 0.000 0.717 74 K HN 0.388 nan 8.250 nan 0.000 0.442 75 E N 0.816 120.977 120.200 -0.064 0.000 2.077 75 E HA -0.180 4.171 4.350 0.002 0.000 0.193 75 E C 1.855 178.370 176.600 -0.141 0.000 0.989 75 E CA 1.181 57.535 56.400 -0.076 0.000 0.800 75 E CB 0.060 29.724 29.700 -0.059 0.000 0.746 75 E HN 0.234 nan 8.360 nan 0.000 0.452 76 K N 0.550 120.791 120.400 -0.264 0.000 2.097 76 K HA -0.102 4.219 4.320 0.002 0.000 0.206 76 K C 2.203 178.459 176.600 -0.573 0.000 1.049 76 K CA 1.086 57.065 56.287 -0.514 0.000 0.933 76 K CB -0.116 31.824 32.500 -0.934 0.000 0.717 76 K HN 0.050 nan 8.250 nan 0.000 0.442 77 A N 1.526 124.078 122.820 -0.446 0.000 1.898 77 A HA -0.120 4.201 4.320 0.002 0.000 0.216 77 A C 2.128 179.739 177.584 0.046 0.000 1.181 77 A CA 1.162 53.098 52.037 -0.168 0.000 0.620 77 A CB -0.548 18.461 19.000 0.016 0.000 0.819 77 A HN 0.155 nan 8.150 nan 0.000 0.442 78 I N -0.161 120.410 120.570 0.003 0.000 2.179 78 I HA -0.302 3.870 4.170 0.002 0.000 0.242 78 I C 2.980 179.126 176.117 0.049 0.000 1.088 78 I CA 1.121 62.443 61.300 0.036 0.000 1.357 78 I CB -0.373 37.632 38.000 0.009 0.000 1.051 78 I HN 0.365 nan 8.210 nan 0.000 0.409 79 A N 0.732 123.564 122.820 0.021 0.000 1.902 79 A HA -0.262 4.059 4.320 0.002 0.000 0.217 79 A C 2.274 179.933 177.584 0.125 0.000 1.181 79 A CA 1.385 53.446 52.037 0.040 0.000 0.623 79 A CB -1.147 17.859 19.000 0.010 0.000 0.818 79 A HN 0.727 nan 8.150 nan 0.000 0.443 80 W N 1.195 122.506 121.300 0.018 0.000 2.335 80 W HA -0.191 4.470 4.660 0.003 0.000 0.311 80 W C 1.014 177.680 176.519 0.245 0.000 1.213 80 W CA 2.138 59.604 57.345 0.202 0.000 1.274 80 W CB -0.313 29.304 29.460 0.260 0.000 1.148 80 W HN 0.406 nan 8.180 nan 0.000 0.498 81 D N 0.060 120.621 120.400 0.269 0.000 2.178 81 D HA -0.202 4.439 4.640 0.002 0.000 0.202 81 D C 1.914 178.225 176.300 0.019 0.000 0.974 81 D CA 1.612 55.705 54.000 0.155 0.000 0.841 81 D CB -0.499 40.414 40.800 0.189 0.000 0.953 81 D HN 0.444 nan 8.370 nan 0.000 0.478 82 E N -0.166 120.035 120.200 0.002 0.000 2.106 82 E HA -0.135 4.216 4.350 0.002 0.000 0.192 82 E C 1.651 178.171 176.600 -0.132 0.000 0.984 82 E CA 0.780 57.152 56.400 -0.047 0.000 0.806 82 E CB 0.156 29.837 29.700 -0.031 0.000 0.750 82 E HN 0.040 nan 8.360 nan 0.000 0.458 83 M N -0.045 119.422 119.600 -0.220 0.000 2.506 83 M HA 0.058 4.539 4.480 0.002 0.000 0.260 83 M C 0.037 175.870 176.300 -0.778 0.000 1.104 83 M CA 0.953 55.976 55.300 -0.461 0.000 1.112 83 M CB -0.251 32.040 32.600 -0.514 0.000 1.401 83 M HN 0.067 nan 8.290 nan 0.000 0.473 84 H N -0.539 118.301 119.070 -0.382 0.000 2.607 84 H HA 0.349 4.906 4.556 0.002 0.000 0.248 84 H C -2.327 172.901 175.328 -0.168 0.000 1.355 84 H CA -1.654 54.175 56.048 -0.365 0.000 1.524 84 H CB 0.377 29.715 29.762 -0.707 0.000 1.563 84 H HN 0.001 nan 8.280 nan 0.000 0.509 85 P HA 0.093 nan 4.420 nan 0.000 0.272 85 P C -2.404 174.923 177.300 0.045 0.000 1.223 85 P CA -1.277 61.828 63.100 0.009 0.000 0.784 85 P CB 0.304 31.995 31.700 -0.014 0.000 0.923 86 P HA 0.347 nan 4.420 nan 0.000 0.280 86 P C -2.357 174.968 177.300 0.043 0.000 1.244 86 P CA -1.238 61.902 63.100 0.066 0.000 0.784 86 P CB -0.793 30.949 31.700 0.070 0.000 0.913 87 P HA 0.374 nan 4.420 nan 0.000 0.276 87 P C -2.336 174.977 177.300 0.022 0.000 1.252 87 P CA -1.278 61.838 63.100 0.026 0.000 0.802 87 P CB -1.091 30.624 31.700 0.025 0.000 1.035 88 P HA 0.086 nan 4.420 nan 0.000 0.270 88 P C 0.607 177.914 177.300 0.011 0.000 1.223 88 P CA -0.133 62.974 63.100 0.012 0.000 0.785 88 P CB 0.250 31.955 31.700 0.008 0.000 0.923 89 A N 1.645 124.471 122.820 0.010 0.000 1.873 89 A HA -0.165 4.156 4.320 0.002 0.000 0.218 89 A C 1.718 179.305 177.584 0.003 0.000 1.193 89 A CA 2.385 54.427 52.037 0.009 0.000 0.629 89 A CB -1.864 17.141 19.000 0.009 0.000 0.826 89 A HN 0.676 nan 8.150 nan 0.000 0.447 90 D N -0.720 119.682 120.400 0.002 0.000 2.722 90 D HA 0.641 5.282 4.640 0.002 0.000 0.239 90 D C 0.228 176.527 176.300 -0.002 0.000 1.249 90 D CA 0.379 54.378 54.000 -0.001 0.000 0.830 90 D CB -0.469 40.330 40.800 -0.001 0.000 1.025 90 D HN 0.849 nan 8.370 nan 0.000 0.486 91 A N 0.026 122.845 122.820 -0.001 0.000 2.351 91 A HA 0.755 5.077 4.320 0.002 0.000 0.257 91 A C 1.099 178.680 177.584 -0.005 0.000 1.087 91 A CA 0.163 52.199 52.037 -0.001 0.000 0.798 91 A CB 0.452 19.454 19.000 0.003 0.000 1.033 91 A HN 1.236 nan 8.150 nan 0.000 0.488 92 A N 1.223 124.040 122.820 -0.005 0.000 2.511 92 A HA 0.499 4.821 4.320 0.002 0.000 0.242 92 A C 0.959 178.537 177.584 -0.010 0.000 1.069 92 A CA 0.377 52.409 52.037 -0.008 0.000 0.763 92 A CB -0.435 18.562 19.000 -0.005 0.000 1.001 92 A HN 1.652 nan 8.150 nan 0.000 0.498 93 G N 1.507 110.297 108.800 -0.017 0.000 2.616 93 G HA2 0.528 4.489 3.960 0.002 0.000 0.268 93 G HA3 0.528 4.489 3.960 0.002 0.000 0.268 93 G C -2.238 172.651 174.900 -0.018 0.000 1.213 93 G CA -0.899 44.186 45.100 -0.024 0.000 0.926 93 G HN 0.696 nan 8.290 nan 0.000 0.523 94 P HA 0.287 nan 4.420 nan 0.000 0.276 94 P C -0.012 177.270 177.300 -0.031 0.000 1.253 94 P CA -0.464 62.614 63.100 -0.037 0.000 0.766 94 P CB 1.018 32.696 31.700 -0.037 0.000 0.845 95 V N 2.380 122.267 119.914 -0.045 0.000 2.470 95 V HA 0.307 4.428 4.120 0.002 0.000 0.276 95 V C -2.092 173.987 176.094 -0.026 0.000 1.040 95 V CA -1.683 60.600 62.300 -0.029 0.000 1.008 95 V CB -0.356 31.446 31.823 -0.035 0.000 0.990 95 V HN 0.406 nan 8.190 nan 0.000 0.477 96 P HA 0.470 nan 4.420 nan 0.000 0.272 96 P C -0.566 176.788 177.300 0.089 0.000 1.240 96 P CA -0.339 62.800 63.100 0.066 0.000 0.791 96 P CB 0.579 32.343 31.700 0.106 0.000 0.978 97 L N -0.028 121.284 121.223 0.148 0.000 2.319 97 L HA 0.513 4.854 4.340 0.002 0.000 0.267 97 L C 0.956 178.006 176.870 0.300 0.000 1.011 97 L CA -0.857 54.074 54.840 0.152 0.000 0.818 97 L CB 1.724 43.828 42.059 0.075 0.000 1.316 97 L HN 0.409 nan 8.230 nan 0.000 0.432 98 T N -2.840 111.859 114.554 0.241 0.000 2.828 98 T HA 0.080 4.431 4.350 0.002 0.000 0.290 98 T C 1.240 176.101 174.700 0.268 0.000 1.019 98 T CA -0.085 62.196 62.100 0.302 0.000 1.031 98 T CB 1.271 70.256 68.868 0.196 0.000 1.001 98 T HN 0.743 nan 8.240 nan 0.000 0.531 99 S N 0.277 116.197 115.700 0.367 0.000 2.399 99 S HA -0.162 4.310 4.470 0.002 0.000 0.231 99 S C 1.395 176.071 174.600 0.127 0.000 1.022 99 S CA 1.237 59.609 58.200 0.287 0.000 0.983 99 S CB -0.756 62.691 63.200 0.411 0.000 0.803 99 S HN 0.747 nan 8.310 nan 0.000 0.480 100 D N 1.738 122.201 120.400 0.104 0.000 2.117 100 D HA -0.083 4.558 4.640 0.002 0.000 0.197 100 D C 2.346 178.620 176.300 -0.044 0.000 0.987 100 D CA 1.377 55.392 54.000 0.025 0.000 0.829 100 D CB -0.452 40.371 40.800 0.038 0.000 0.961 100 D HN 0.624 nan 8.370 nan 0.000 0.460 101 Q N -0.124 119.681 119.800 0.009 0.000 2.084 101 Q HA -0.068 4.274 4.340 0.002 0.000 0.202 101 Q C 2.471 178.418 176.000 -0.090 0.000 0.978 101 Q CA 0.710 56.525 55.803 0.021 0.000 0.844 101 Q CB -0.006 28.858 28.738 0.209 0.000 0.898 101 Q HN 0.340 nan 8.270 nan 0.000 0.426 102 I N 0.432 120.915 120.570 -0.146 0.000 2.286 102 I HA -0.273 3.898 4.170 0.002 0.000 0.248 102 I C 1.935 177.715 176.117 -0.561 0.000 1.115 102 I CA 1.235 62.327 61.300 -0.346 0.000 1.392 102 I CB -0.113 37.522 38.000 -0.609 0.000 1.065 102 I HN 0.088 nan 8.210 nan 0.000 0.418 103 R N 0.729 120.881 120.500 -0.580 0.000 2.323 103 R HA 0.103 4.444 4.340 0.002 0.000 0.198 103 R C 1.326 177.199 176.300 -0.712 0.000 0.988 103 R CA 0.632 56.113 56.100 -1.031 0.000 1.041 103 R CB -0.022 29.995 30.300 -0.470 0.000 0.926 103 R HN 0.489 nan 8.270 nan 0.000 0.476 104 G N 1.515 110.032 108.800 -0.472 0.000 2.143 104 G HA2 -0.280 3.682 3.960 0.002 0.000 0.248 104 G HA3 -0.280 3.682 3.960 0.002 0.000 0.248 104 G C 0.164 174.912 174.900 -0.253 0.000 0.991 104 G CA -0.229 44.649 45.100 -0.370 0.000 0.689 104 G HN 0.273 nan 8.290 nan 0.000 0.522 105 I N 0.665 121.116 120.570 -0.198 0.000 2.517 105 I HA 0.373 4.544 4.170 0.002 0.000 0.285 105 I C 1.702 177.758 176.117 -0.102 0.000 1.106 105 I CA 1.384 62.615 61.300 -0.115 0.000 1.402 105 I CB 0.620 38.578 38.000 -0.070 0.000 1.399 105 I HN 0.803 nan 8.210 nan 0.000 0.535 106 G N 5.567 114.316 108.800 -0.085 0.000 2.148 106 G HA2 -0.242 3.719 3.960 0.002 0.000 0.254 106 G HA3 -0.242 3.719 3.960 0.002 0.000 0.254 106 G C 0.009 174.849 174.900 -0.101 0.000 0.981 106 G CA -0.377 44.681 45.100 -0.070 0.000 0.670 106 G HN 0.486 nan 8.290 nan 0.000 0.528 107 L N 1.601 122.727 121.223 -0.161 0.000 2.307 107 L HA 0.587 4.928 4.340 0.002 0.000 0.282 107 L C 1.319 178.086 176.870 -0.171 0.000 1.051 107 L CA -0.317 54.393 54.840 -0.217 0.000 0.804 107 L CB 1.624 43.442 42.059 -0.402 0.000 1.197 107 L HN 0.385 nan 8.230 nan 0.000 0.431 108 S N 1.967 117.579 115.700 -0.147 0.000 2.593 108 S HA 0.257 4.728 4.470 0.002 0.000 0.269 108 S C -1.945 172.547 174.600 -0.181 0.000 1.334 108 S CA -1.037 57.089 58.200 -0.124 0.000 1.015 108 S CB 1.089 64.236 63.200 -0.088 0.000 0.912 108 S HN 0.407 nan 8.310 nan 0.000 0.541 109 P HA -0.066 nan 4.420 nan 0.000 0.215 109 P C 1.061 178.093 177.300 -0.447 0.000 1.153 109 P CA 1.225 64.166 63.100 -0.264 0.000 0.853 109 P CB -0.008 31.633 31.700 -0.100 0.000 0.788 110 E N -0.099 119.933 120.200 -0.279 0.000 2.051 110 E HA -0.188 4.163 4.350 0.002 0.000 0.192 110 E C 1.989 178.465 176.600 -0.206 0.000 0.991 110 E CA 1.253 57.507 56.400 -0.243 0.000 0.799 110 E CB -0.832 28.806 29.700 -0.103 0.000 0.748 110 E HN 0.389 nan 8.360 nan 0.000 0.449 111 E N 0.182 120.288 120.200 -0.158 0.000 2.058 111 E HA -0.197 4.155 4.350 0.002 0.000 0.194 111 E C 1.986 178.492 176.600 -0.157 0.000 0.997 111 E CA 1.110 57.453 56.400 -0.094 0.000 0.801 111 E CB -0.208 29.434 29.700 -0.097 0.000 0.746 111 E HN 0.287 nan 8.360 nan 0.000 0.450 112 A N 0.807 123.418 122.820 -0.348 0.000 2.121 112 A HA -0.008 4.313 4.320 0.002 0.000 0.218 112 A C 2.124 179.563 177.584 -0.241 0.000 1.154 112 A CA 1.363 53.137 52.037 -0.439 0.000 0.679 112 A CB -0.234 18.519 19.000 -0.412 0.000 0.795 112 A HN 0.266 nan 8.150 nan 0.000 0.458 113 A N -0.537 122.114 122.820 -0.282 0.000 2.275 113 A HA 0.489 4.810 4.320 0.002 0.000 0.212 113 A C 1.310 178.864 177.584 -0.050 0.000 1.201 113 A CA 0.563 52.463 52.037 -0.228 0.000 0.843 113 A CB -0.615 18.077 19.000 -0.514 0.000 0.873 113 A HN 0.624 nan 8.150 nan 0.000 0.492 114 G N -0.304 108.514 108.800 0.030 0.000 2.572 114 G HA2 0.413 4.374 3.960 0.002 0.000 0.261 114 G HA3 0.413 4.374 3.960 0.002 0.000 0.261 114 G C -1.401 173.539 174.900 0.067 0.000 1.197 114 G CA -0.969 44.170 45.100 0.064 0.000 0.870 114 G HN 0.052 nan 8.290 nan 0.000 0.548 115 P HA -0.116 nan 4.420 nan 0.000 0.218 115 P C 1.828 179.080 177.300 -0.080 0.000 1.148 115 P CA 0.733 63.819 63.100 -0.022 0.000 0.822 115 P CB 0.140 31.822 31.700 -0.031 0.000 0.784 116 R N -1.011 119.392 120.500 -0.161 0.000 2.159 116 R HA -0.100 4.241 4.340 0.002 0.000 0.237 116 R C 0.751 176.709 176.300 -0.571 0.000 1.131 116 R CA 1.268 57.124 56.100 -0.406 0.000 0.982 116 R CB -0.414 29.527 30.300 -0.599 0.000 0.868 116 R HN 0.174 nan 8.270 nan 0.000 0.453 117 F N -0.997 118.913 119.950 -0.068 0.000 2.654 117 F HA 0.379 4.908 4.527 0.002 0.000 0.303 117 F C 1.613 177.363 175.800 -0.082 0.000 1.099 117 F CA -0.030 57.918 58.000 -0.086 0.000 1.270 117 F CB 0.479 39.419 39.000 -0.101 0.000 1.024 117 F HN 0.019 nan 8.300 nan 0.000 0.548 118 A N 0.312 123.156 122.820 0.041 0.000 1.858 118 A HA -0.258 4.063 4.320 0.002 0.000 0.216 118 A C 1.991 179.570 177.584 -0.008 0.000 1.190 118 A CA 2.408 54.456 52.037 0.018 0.000 0.617 118 A CB -0.824 18.174 19.000 -0.002 0.000 0.827 118 A HN 0.350 nan 8.150 nan 0.000 0.443 119 D N -0.564 119.816 120.400 -0.034 0.000 2.144 119 D HA 0.005 4.646 4.640 0.002 0.000 0.200 119 D C 1.985 178.229 176.300 -0.093 0.000 0.978 119 D CA 1.511 55.477 54.000 -0.057 0.000 0.833 119 D CB -0.179 40.587 40.800 -0.057 0.000 0.961 119 D HN 0.340 nan 8.370 nan 0.000 0.470 120 A N 0.909 123.684 122.820 -0.076 0.000 1.902 120 A HA -0.215 4.106 4.320 0.002 0.000 0.217 120 A C 2.219 179.724 177.584 -0.132 0.000 1.181 120 A CA 1.949 53.910 52.037 -0.127 0.000 0.623 120 A CB -0.750 18.260 19.000 0.017 0.000 0.818 120 A HN 0.470 nan 8.150 nan 0.000 0.443 121 R N -0.155 120.325 120.500 -0.032 0.000 2.115 121 R HA -0.101 4.240 4.340 0.002 0.000 0.230 121 R C 2.008 178.292 176.300 -0.026 0.000 1.111 121 R CA 1.994 58.096 56.100 0.002 0.000 0.976 121 R CB -1.420 28.903 30.300 0.038 0.000 0.870 121 R HN 0.521 nan 8.270 nan 0.000 0.445 122 T N -0.233 114.283 114.554 -0.063 0.000 2.857 122 T HA -0.084 4.267 4.350 0.002 0.000 0.266 122 T C 1.887 176.498 174.700 -0.148 0.000 1.048 122 T CA 0.852 62.903 62.100 -0.081 0.000 1.139 122 T CB -0.188 68.642 68.868 -0.064 0.000 0.874 122 T HN 0.199 nan 8.240 nan 0.000 0.455 123 L N -0.143 120.932 121.223 -0.247 0.000 2.093 123 L HA 0.099 4.440 4.340 0.002 0.000 0.208 123 L C 2.348 178.836 176.870 -0.636 0.000 1.085 123 L CA 1.511 56.078 54.840 -0.455 0.000 0.755 123 L CB -1.154 40.525 42.059 -0.633 0.000 0.904 123 L HN 0.328 nan 8.230 nan 0.000 0.435 124 Y N 0.608 120.525 120.300 -0.638 0.000 2.200 124 Y HA -0.227 4.324 4.550 0.002 0.000 0.290 124 Y C 2.878 178.684 175.900 -0.156 0.000 1.137 124 Y CA 2.052 59.857 58.100 -0.490 0.000 1.163 124 Y CB -0.420 37.860 38.460 -0.300 0.000 0.988 124 Y HN 0.258 nan 8.280 nan 0.000 0.518 125 R N -0.650 119.749 120.500 -0.168 0.000 2.091 125 R HA -0.167 4.175 4.340 0.002 0.000 0.238 125 R C 2.000 178.251 176.300 -0.082 0.000 1.136 125 R CA 2.151 58.165 56.100 -0.143 0.000 0.959 125 R CB -0.546 29.697 30.300 -0.094 0.000 0.856 125 R HN 0.307 nan 8.270 nan 0.000 0.437 126 T N 0.182 114.693 114.554 -0.073 0.000 2.684 126 T HA -0.174 4.178 4.350 0.002 0.000 0.267 126 T C 1.213 176.006 174.700 0.155 0.000 1.036 126 T CA 1.585 63.697 62.100 0.020 0.000 1.148 126 T CB -0.289 68.585 68.868 0.011 0.000 0.863 126 T HN 0.397 nan 8.240 nan 0.000 0.436 127 W N 1.036 122.301 121.300 -0.058 0.000 2.335 127 W HA -0.049 4.612 4.660 0.002 0.000 0.311 127 W C 2.430 178.890 176.519 -0.099 0.000 1.213 127 W CA -0.188 57.129 57.345 -0.047 0.000 1.274 127 W CB -1.562 27.904 29.460 0.010 0.000 1.148 127 W HN 0.088 nan 8.180 nan 0.000 0.498 128 V N 0.067 119.995 119.914 0.023 0.000 2.307 128 V HA -0.276 3.846 4.120 0.002 0.000 0.245 128 V C 2.292 178.355 176.094 -0.051 0.000 1.045 128 V CA 1.340 63.579 62.300 -0.103 0.000 1.024 128 V CB -1.122 30.537 31.823 -0.274 0.000 0.651 128 V HN -0.016 nan 8.190 nan 0.000 0.449 129 L N -0.005 121.228 121.223 0.017 0.000 2.046 129 L HA -0.169 4.172 4.340 0.002 0.000 0.208 129 L C 2.434 179.324 176.870 0.032 0.000 1.077 129 L CA 1.781 56.648 54.840 0.044 0.000 0.747 129 L CB -1.028 41.071 42.059 0.067 0.000 0.896 129 L HN 0.388 nan 8.230 nan 0.000 0.432 130 E N -0.713 119.520 120.200 0.054 0.000 2.077 130 E HA -0.235 4.116 4.350 0.002 0.000 0.193 130 E C 2.275 178.887 176.600 0.020 0.000 0.989 130 E CA 1.180 57.609 56.400 0.048 0.000 0.800 130 E CB -0.258 29.488 29.700 0.078 0.000 0.746 130 E HN 0.518 nan 8.360 nan 0.000 0.452 131 A N 1.176 124.003 122.820 0.011 0.000 1.877 131 A HA -0.166 4.155 4.320 0.002 0.000 0.216 131 A C 2.210 179.781 177.584 -0.022 0.000 1.186 131 A CA 1.084 53.115 52.037 -0.010 0.000 0.620 131 A CB -0.683 18.309 19.000 -0.014 0.000 0.822 131 A HN 0.120 nan 8.150 nan 0.000 0.443 132 L N -1.256 119.944 121.223 -0.040 0.000 2.012 132 L HA -0.262 4.079 4.340 0.002 0.000 0.210 132 L C 2.885 179.745 176.870 -0.017 0.000 1.073 132 L CA 1.787 56.601 54.840 -0.043 0.000 0.748 132 L CB -0.525 41.492 42.059 -0.069 0.000 0.891 132 L HN 0.367 nan 8.230 nan 0.000 0.431 133 Q N 0.356 120.154 119.800 -0.003 0.000 2.135 133 Q HA -0.228 4.113 4.340 0.002 0.000 0.204 133 Q C 1.950 177.948 176.000 -0.003 0.000 0.981 133 Q CA 1.654 57.458 55.803 0.002 0.000 0.856 133 Q CB -0.071 28.674 28.738 0.012 0.000 0.902 133 Q HN 0.460 nan 8.270 nan 0.000 0.425 134 E N -2.048 118.151 120.200 -0.003 0.000 2.418 134 E HA -0.054 4.298 4.350 0.002 0.000 0.197 134 E C 0.661 177.257 176.600 -0.006 0.000 1.026 134 E CA 0.551 56.949 56.400 -0.004 0.000 0.862 134 E CB 0.167 29.864 29.700 -0.003 0.000 0.799 134 E HN 0.283 nan 8.360 nan 0.000 0.518 135 C N 0.870 120.164 119.300 -0.009 0.000 2.881 135 C HA 0.154 4.615 4.460 0.002 0.000 0.290 135 C C 0.699 175.683 174.990 -0.011 0.000 1.362 135 C CA -0.761 58.253 59.018 -0.007 0.000 1.757 135 C CB -1.102 26.634 27.740 -0.007 0.000 2.265 135 C HN 0.375 nan 8.230 nan 0.000 0.600 136 Q N 1.973 121.763 119.800 -0.017 0.000 2.283 136 Q HA 0.249 4.591 4.340 0.002 0.000 0.301 136 Q C 0.565 176.546 176.000 -0.032 0.000 1.063 136 Q CA 0.644 56.429 55.803 -0.029 0.000 0.952 136 Q CB 0.495 29.213 28.738 -0.034 0.000 1.166 136 Q HN 0.701 nan 8.270 nan 0.000 0.381 137 R N 2.427 122.902 120.500 -0.042 0.000 2.357 137 R HA 0.267 4.609 4.340 0.002 0.000 0.296 137 R C -0.161 176.100 176.300 -0.066 0.000 1.052 137 R CA -0.307 55.774 56.100 -0.031 0.000 0.988 137 R CB 0.438 30.740 30.300 0.003 0.000 1.025 137 R HN 0.690 nan 8.270 nan 0.000 0.469 138 T N 3.363 117.894 114.554 -0.039 0.000 2.870 138 T HA 0.272 4.624 4.350 0.002 0.000 0.300 138 T C 0.816 175.492 174.700 -0.040 0.000 0.989 138 T CA 0.118 62.191 62.100 -0.045 0.000 1.139 138 T CB 0.033 68.888 68.868 -0.021 0.000 0.920 138 T HN 0.487 nan 8.240 nan 0.000 0.537 139 I N 3.561 124.091 120.570 -0.067 0.000 2.752 139 I HA 0.077 4.249 4.170 0.002 0.000 0.287 139 I C 1.009 177.140 176.117 0.023 0.000 1.188 139 I CA 0.366 61.653 61.300 -0.022 0.000 1.427 139 I CB 0.418 38.401 38.000 -0.027 0.000 1.365 139 I HN 0.717 nan 8.210 nan 0.000 0.585 140 S N 5.785 121.519 115.700 0.058 0.000 2.632 140 S HA 0.689 5.160 4.470 0.002 0.000 0.289 140 S C -2.668 171.963 174.600 0.052 0.000 1.115 140 S CA -1.559 56.668 58.200 0.046 0.000 0.889 140 S CB 1.448 64.675 63.200 0.044 0.000 1.116 140 S HN 0.294 nan 8.310 nan 0.000 0.486 141 P HA 0.298 nan 4.420 nan 0.000 0.267 141 P C -0.702 176.617 177.300 0.033 0.000 1.205 141 P CA -0.191 62.928 63.100 0.032 0.000 0.765 141 P CB 0.167 31.880 31.700 0.022 0.000 0.828 142 L N 0.660 121.902 121.223 0.032 0.000 2.468 142 L HA 0.482 4.823 4.340 0.002 0.000 0.254 142 L C 1.440 178.317 176.870 0.011 0.000 1.171 142 L CA -0.920 53.934 54.840 0.023 0.000 0.809 142 L CB -0.251 41.822 42.059 0.022 0.000 1.155 142 L HN 0.367 nan 8.230 nan 0.000 0.473 143 E N 0.000 120.201 120.200 0.003 0.000 2.725 143 E HA 0.000 4.351 4.350 0.002 0.000 0.291 143 E CA 0.000 56.398 56.400 -0.003 0.000 0.976 143 E CB 0.000 29.694 29.700 -0.010 0.000 0.812 143 E HN 0.000 nan 8.360 nan 0.000 0.440