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 1nu2_1_A DATA FIRST_RESID 23 DATA SEQUENCE GQDRSEATLI KRFKGEGVRY KAKLIGIDEV SAARGDKLCQ DSMMKLKGVV DATA SEQUENCE AGARSKGEHK QKIFLTISFG GIKIFDEKTG ALQHHHAVHE ISYIAKDITD DATA SEQUENCE HRAFGYVCGK EGNHRFVAIK TAQAAEPVIL DLRDLFQLIY ELKQREELEK DATA SEQUENCE KA 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 23 G HA2 0.000 nan 3.960 nan 0.000 0.244 23 G HA3 0.000 4.064 3.960 0.174 0.000 0.244 23 G C 0.000 174.894 174.900 -0.009 0.000 0.946 23 G CA 0.000 45.097 45.100 -0.005 0.000 0.502 24 Q N 0.332 120.125 119.800 -0.011 0.000 2.260 24 Q HA 0.561 5.006 4.340 0.174 0.000 0.238 24 Q C -0.834 175.154 176.000 -0.020 0.000 0.948 24 Q CA -0.868 54.923 55.803 -0.021 0.000 0.895 24 Q CB 1.840 30.561 28.738 -0.027 0.000 1.218 24 Q HN 0.219 nan 8.270 nan 0.000 0.470 25 D N 0.336 120.719 120.400 -0.028 0.000 2.348 25 D HA 0.059 4.803 4.640 0.174 0.000 0.253 25 D C -0.363 175.921 176.300 -0.027 0.000 1.161 25 D CA -0.131 53.855 54.000 -0.023 0.000 0.876 25 D CB 0.683 41.468 40.800 -0.026 0.000 1.160 25 D HN 0.503 nan 8.370 nan 0.000 0.459 26 R N 2.248 122.742 120.500 -0.010 0.000 2.652 26 R HA 0.171 4.615 4.340 0.174 0.000 0.372 26 R C 0.305 176.615 176.300 0.016 0.000 1.104 26 R CA -0.437 55.663 56.100 0.001 0.000 1.072 26 R CB 0.199 30.509 30.300 0.017 0.000 1.367 26 R HN 0.495 nan 8.270 nan 0.000 0.577 27 S N -0.189 115.515 115.700 0.008 0.000 2.584 27 S HA -0.015 4.559 4.470 0.174 0.000 0.270 27 S C 1.195 175.815 174.600 0.033 0.000 1.346 27 S CA -0.572 57.641 58.200 0.020 0.000 1.018 27 S CB 1.707 64.913 63.200 0.012 0.000 0.899 27 S HN 0.355 nan 8.310 nan 0.000 0.542 28 E N 1.478 121.708 120.200 0.050 0.000 2.058 28 E HA -0.207 4.247 4.350 0.174 0.000 0.194 28 E C 2.211 178.853 176.600 0.070 0.000 0.997 28 E CA 1.332 57.777 56.400 0.075 0.000 0.801 28 E CB -0.587 29.157 29.700 0.074 0.000 0.746 28 E HN 0.863 nan 8.360 nan 0.000 0.450 29 A N 0.111 122.958 122.820 0.045 0.000 1.933 29 A HA -0.173 4.251 4.320 0.174 0.000 0.218 29 A C 2.361 179.955 177.584 0.018 0.000 1.175 29 A CA 2.051 54.110 52.037 0.037 0.000 0.628 29 A CB -0.849 18.164 19.000 0.022 0.000 0.814 29 A HN 0.329 nan 8.150 nan 0.000 0.444 30 T N 0.415 114.966 114.554 -0.006 0.000 2.737 30 T HA -0.038 4.416 4.350 0.174 0.000 0.265 30 T C 1.820 176.458 174.700 -0.103 0.000 1.038 30 T CA 1.333 63.403 62.100 -0.050 0.000 1.144 30 T CB -0.357 68.478 68.868 -0.055 0.000 0.866 30 T HN 0.366 nan 8.240 nan 0.000 0.434 31 L N 0.442 121.617 121.223 -0.079 0.000 2.046 31 L HA -0.067 4.377 4.340 0.174 0.000 0.208 31 L C 2.489 179.298 176.870 -0.102 0.000 1.077 31 L CA 1.252 55.994 54.840 -0.165 0.000 0.747 31 L CB -0.650 41.455 42.059 0.075 0.000 0.896 31 L HN 0.281 nan 8.230 nan 0.000 0.432 32 I N -0.086 120.547 120.570 0.105 0.000 2.163 32 I HA -0.330 3.944 4.170 0.174 0.000 0.243 32 I C 2.555 178.778 176.117 0.177 0.000 1.085 32 I CA 1.553 63.019 61.300 0.277 0.000 1.347 32 I CB -0.323 37.823 38.000 0.244 0.000 1.044 32 I HN 0.247 nan 8.210 nan 0.000 0.408 33 K N 0.184 120.608 120.400 0.041 0.000 2.148 33 K HA -0.183 4.241 4.320 0.174 0.000 0.204 33 K C 2.268 178.819 176.600 -0.083 0.000 1.050 33 K CA 0.978 57.267 56.287 0.003 0.000 0.942 33 K CB -0.165 32.320 32.500 -0.025 0.000 0.724 33 K HN 0.227 nan 8.250 nan 0.000 0.446 34 R N 0.238 120.589 120.500 -0.249 0.000 2.075 34 R HA -0.089 4.355 4.340 0.174 0.000 0.232 34 R C 1.603 177.630 176.300 -0.456 0.000 1.126 34 R CA 1.505 57.328 56.100 -0.461 0.000 0.963 34 R CB -0.055 29.767 30.300 -0.797 0.000 0.858 34 R HN 0.151 nan 8.270 nan 0.000 0.435 35 F N 1.465 121.331 119.950 -0.140 0.000 2.776 35 F HA 0.110 4.713 4.527 0.125 0.000 0.300 35 F C 0.647 176.377 175.800 -0.116 0.000 1.116 35 F CA -0.543 57.278 58.000 -0.299 0.000 1.375 35 F CB 0.181 38.726 39.000 -0.759 0.000 1.109 35 F HN -0.058 nan 8.300 nan 0.000 0.585 36 K N 1.013 121.596 120.400 0.306 0.000 2.258 36 K HA 0.482 4.907 4.320 0.174 0.000 0.264 36 K C 1.000 177.749 176.600 0.248 0.000 1.007 36 K CA 0.286 56.845 56.287 0.453 0.000 0.941 36 K CB 0.526 33.227 32.500 0.335 0.000 0.966 36 K HN 0.214 nan 8.250 nan 0.000 0.480 37 G N 2.369 111.309 108.800 0.233 0.000 2.591 37 G HA2 -0.401 3.663 3.960 0.174 0.000 0.298 37 G HA3 -0.401 3.663 3.960 0.174 0.000 0.298 37 G C 0.670 175.652 174.900 0.137 0.000 1.195 37 G CA 0.549 45.736 45.100 0.145 0.000 0.989 37 G HN 0.822 nan 8.290 nan 0.000 0.551 38 E N 1.752 122.005 120.200 0.088 0.000 2.268 38 E HA 0.266 4.720 4.350 0.174 0.000 0.195 38 E C 1.809 178.466 176.600 0.095 0.000 0.995 38 E CA 1.134 57.581 56.400 0.079 0.000 0.836 38 E CB -0.271 29.438 29.700 0.015 0.000 0.763 38 E HN 1.667 nan 8.360 nan 0.000 0.491 39 G N 0.435 109.288 108.800 0.087 0.000 2.539 39 G HA2 -0.308 3.756 3.960 0.174 0.000 0.256 39 G HA3 -0.308 3.756 3.960 0.174 0.000 0.256 39 G C -0.165 174.755 174.900 0.033 0.000 1.233 39 G CA -0.242 44.917 45.100 0.098 0.000 0.936 39 G HN 0.136 nan 8.290 nan 0.000 0.571 40 V N 1.480 121.439 119.914 0.075 0.000 2.439 40 V HA 0.650 4.874 4.120 0.174 0.000 0.282 40 V C 0.757 176.827 176.094 -0.041 0.000 1.039 40 V CA 0.035 62.309 62.300 -0.042 0.000 0.913 40 V CB 1.399 33.220 31.823 -0.003 0.000 0.983 40 V HN 0.883 nan 8.190 nan 0.000 0.460 41 R N 3.680 124.068 120.500 -0.187 0.000 2.460 41 R HA 0.570 5.015 4.340 0.174 0.000 0.303 41 R C -1.883 174.276 176.300 -0.236 0.000 0.968 41 R CA -0.475 55.571 56.100 -0.089 0.000 0.889 41 R CB 1.197 31.412 30.300 -0.140 0.000 1.123 41 R HN 0.670 nan 8.270 nan 0.000 0.455 42 Y N 2.116 122.491 120.300 0.126 0.000 2.425 42 Y HA 0.287 4.935 4.550 0.162 0.000 0.344 42 Y C -0.119 175.881 175.900 0.166 0.000 0.969 42 Y CA -0.798 57.370 58.100 0.112 0.000 1.052 42 Y CB 2.070 40.599 38.460 0.114 0.000 1.215 42 Y HN 0.454 nan 8.280 nan 0.000 0.451 43 K N 2.256 122.824 120.400 0.280 0.000 2.218 43 K HA 0.804 5.228 4.320 0.174 0.000 0.276 43 K C -0.800 175.932 176.600 0.219 0.000 1.022 43 K CA 0.014 56.438 56.287 0.227 0.000 0.946 43 K CB 0.579 33.160 32.500 0.135 0.000 1.000 43 K HN 0.849 nan 8.250 nan 0.000 0.468 44 A N 3.447 126.384 122.820 0.196 0.000 2.483 44 A HA 0.506 4.930 4.320 0.174 0.000 0.306 44 A C -1.713 175.936 177.584 0.109 0.000 1.137 44 A CA -0.924 51.200 52.037 0.145 0.000 0.626 44 A CB 1.061 20.160 19.000 0.165 0.000 1.352 44 A HN 0.644 nan 8.150 nan 0.000 0.508 45 K N -0.262 120.180 120.400 0.070 0.000 2.464 45 K HA 0.561 4.985 4.320 0.174 0.000 0.253 45 K C -1.647 174.960 176.600 0.010 0.000 0.933 45 K CA -0.766 55.549 56.287 0.046 0.000 0.801 45 K CB 2.500 35.023 32.500 0.040 0.000 1.271 45 K HN 0.518 nan 8.250 nan 0.000 0.430 46 L N 4.295 125.520 121.223 0.003 0.000 2.313 46 L HA 0.240 4.684 4.340 0.174 0.000 0.282 46 L C 0.576 177.414 176.870 -0.052 0.000 1.092 46 L CA 0.438 55.253 54.840 -0.041 0.000 0.831 46 L CB 0.195 42.240 42.059 -0.023 0.000 1.159 46 L HN 0.763 nan 8.230 nan 0.000 0.442 47 I N 3.778 124.291 120.570 -0.095 0.000 2.277 47 I HA 0.209 4.484 4.170 0.174 0.000 0.243 47 I C 1.205 177.277 176.117 -0.074 0.000 1.094 47 I CA 0.955 62.210 61.300 -0.074 0.000 1.393 47 I CB -0.317 37.631 38.000 -0.087 0.000 1.078 47 I HN 0.808 nan 8.210 nan 0.000 0.417 48 G N 0.454 109.179 108.800 -0.125 0.000 2.321 48 G HA2 0.355 4.419 3.960 0.174 0.000 0.298 48 G HA3 0.355 4.419 3.960 0.174 0.000 0.298 48 G C -1.557 173.235 174.900 -0.180 0.000 1.385 48 G CA -0.791 44.242 45.100 -0.113 0.000 0.856 48 G HN -0.032 nan 8.290 nan 0.000 0.584 49 I N 0.864 121.346 120.570 -0.146 0.000 2.466 49 I HA 0.439 4.713 4.170 0.174 0.000 0.289 49 I C -1.308 174.762 176.117 -0.078 0.000 1.026 49 I CA -0.650 60.544 61.300 -0.177 0.000 1.078 49 I CB 2.226 40.103 38.000 -0.206 0.000 1.249 49 I HN 0.456 nan 8.210 nan 0.000 0.429 50 D N 5.090 125.471 120.400 -0.033 0.000 2.481 50 D HA 0.317 5.061 4.640 0.174 0.000 0.244 50 D C -0.739 175.576 176.300 0.026 0.000 1.057 50 D CA -0.392 53.621 54.000 0.021 0.000 0.848 50 D CB 1.833 42.679 40.800 0.077 0.000 1.388 50 D HN 0.396 nan 8.370 nan 0.000 0.475 51 E N 1.203 121.411 120.200 0.014 0.000 2.259 51 E HA 0.420 4.874 4.350 0.174 0.000 0.281 51 E C -0.300 176.317 176.600 0.028 0.000 1.027 51 E CA -0.721 55.690 56.400 0.018 0.000 0.838 51 E CB 1.545 31.248 29.700 0.006 0.000 1.066 51 E HN 0.321 nan 8.360 nan 0.000 0.401 52 V N -0.203 119.741 119.914 0.050 0.000 2.960 52 V HA 0.335 4.559 4.120 0.174 0.000 0.315 52 V C 0.872 177.002 176.094 0.061 0.000 1.087 52 V CA -0.590 61.729 62.300 0.030 0.000 0.982 52 V CB 1.811 33.637 31.823 0.006 0.000 1.039 52 V HN 0.732 nan 8.190 nan 0.000 0.437 53 S N 0.744 116.455 115.700 0.019 0.000 2.527 53 S HA 0.524 5.098 4.470 0.174 0.000 0.222 53 S C 0.700 175.328 174.600 0.048 0.000 0.985 53 S CA 0.440 58.664 58.200 0.041 0.000 0.921 53 S CB -0.155 63.045 63.200 -0.000 0.000 0.772 53 S HN 1.826 nan 8.310 nan 0.000 0.529 54 A N 0.072 122.844 122.820 -0.079 0.000 2.486 54 A HA 0.920 5.344 4.320 0.174 0.000 0.289 54 A C 0.745 177.910 177.584 -0.698 0.000 1.176 54 A CA -0.355 51.509 52.037 -0.288 0.000 0.757 54 A CB 0.488 19.356 19.000 -0.221 0.000 1.337 54 A HN 0.524 nan 8.150 nan 0.000 0.423 55 A N -0.427 121.879 122.820 -0.856 0.000 2.178 55 A HA 0.418 4.842 4.320 0.174 0.000 0.211 55 A C 0.919 178.300 177.584 -0.339 0.000 1.157 55 A CA 1.128 52.730 52.037 -0.725 0.000 0.780 55 A CB -0.210 18.506 19.000 -0.474 0.000 0.828 55 A HN 0.963 nan 8.150 nan 0.000 0.476 56 R N -3.473 116.782 120.500 -0.409 0.000 2.741 56 R HA 0.587 5.031 4.340 0.174 0.000 0.274 56 R C -0.438 175.439 176.300 -0.704 0.000 1.029 56 R CA -0.351 55.336 56.100 -0.687 0.000 0.880 56 R CB 0.289 30.186 30.300 -0.672 0.000 1.264 56 R HN 1.122 nan 8.270 nan 0.000 0.465 57 G N 0.898 109.037 108.800 -1.101 0.000 2.873 57 G HA2 -0.048 4.016 3.960 0.174 0.000 0.507 57 G HA3 -0.048 4.016 3.960 0.174 0.000 0.507 57 G C -0.556 174.191 174.900 -0.255 0.000 1.440 57 G CA -0.037 44.753 45.100 -0.518 0.000 1.016 57 G HN 0.774 nan 8.290 nan 0.000 0.615 58 D N 1.354 121.732 120.400 -0.038 0.000 2.092 58 D HA -0.125 4.619 4.640 0.174 0.000 0.193 58 D C 2.195 178.490 176.300 -0.008 0.000 0.994 58 D CA 1.954 56.014 54.000 0.099 0.000 0.828 58 D CB 0.177 41.035 40.800 0.097 0.000 0.963 58 D HN 0.458 nan 8.370 nan 0.000 0.450 59 K N -0.113 120.256 120.400 -0.052 0.000 2.057 59 K HA -0.093 4.331 4.320 0.174 0.000 0.207 59 K C 2.118 178.645 176.600 -0.122 0.000 1.049 59 K CA 0.932 57.175 56.287 -0.073 0.000 0.931 59 K CB -0.899 31.561 32.500 -0.066 0.000 0.714 59 K HN 0.246 nan 8.250 nan 0.000 0.440 60 L N 0.410 121.541 121.223 -0.153 0.000 2.013 60 L HA -0.244 4.200 4.340 0.174 0.000 0.212 60 L C 2.037 178.723 176.870 -0.308 0.000 1.073 60 L CA 1.965 56.685 54.840 -0.199 0.000 0.753 60 L CB -0.760 41.172 42.059 -0.213 0.000 0.890 60 L HN 0.356 nan 8.230 nan 0.000 0.432 61 C N -1.431 117.662 119.300 -0.345 0.000 2.457 61 C HA -0.076 4.488 4.460 0.174 0.000 0.278 61 C C 2.704 177.354 174.990 -0.566 0.000 1.309 61 C CA 0.615 59.207 59.018 -0.709 0.000 1.735 61 C CB -0.676 26.832 27.740 -0.386 0.000 1.992 61 C HN 0.631 nan 8.230 nan 0.000 0.493 62 Q N 1.444 121.099 119.800 -0.241 0.000 2.119 62 Q HA -0.124 4.320 4.340 0.174 0.000 0.201 62 Q C 1.613 177.532 176.000 -0.135 0.000 0.972 62 Q CA 1.768 57.492 55.803 -0.132 0.000 0.847 62 Q CB -0.484 28.221 28.738 -0.055 0.000 0.903 62 Q HN 0.567 nan 8.270 nan 0.000 0.433 63 D N -1.035 119.273 120.400 -0.153 0.000 2.144 63 D HA -0.112 4.633 4.640 0.174 0.000 0.200 63 D C 1.752 177.975 176.300 -0.127 0.000 0.978 63 D CA 1.309 55.239 54.000 -0.116 0.000 0.833 63 D CB -0.346 40.391 40.800 -0.106 0.000 0.961 63 D HN 0.208 nan 8.370 nan 0.000 0.470 64 S N -0.072 115.491 115.700 -0.228 0.000 2.368 64 S HA -0.148 4.426 4.470 0.174 0.000 0.224 64 S C 1.829 176.404 174.600 -0.042 0.000 1.029 64 S CA 0.934 59.026 58.200 -0.180 0.000 0.988 64 S CB -0.108 62.872 63.200 -0.366 0.000 0.838 64 S HN 0.047 nan 8.310 nan 0.000 0.462 65 M N 1.543 121.102 119.600 -0.069 0.000 2.086 65 M HA 0.033 4.617 4.480 0.174 0.000 0.261 65 M C 2.078 178.410 176.300 0.054 0.000 1.067 65 M CA 1.884 57.264 55.300 0.133 0.000 1.116 65 M CB -0.698 31.986 32.600 0.141 0.000 1.348 65 M HN 0.493 nan 8.290 nan 0.000 0.407 66 M N -0.482 119.121 119.600 0.005 0.000 2.149 66 M HA -0.269 4.315 4.480 0.174 0.000 0.261 66 M C 2.111 178.413 176.300 0.003 0.000 1.064 66 M CA 2.046 57.347 55.300 0.003 0.000 1.102 66 M CB -0.343 32.250 32.600 -0.012 0.000 1.369 66 M HN 0.383 nan 8.290 nan 0.000 0.408 67 K N 0.470 120.868 120.400 -0.003 0.000 2.001 67 K HA -0.151 4.273 4.320 0.174 0.000 0.208 67 K C 1.810 178.415 176.600 0.009 0.000 1.048 67 K CA 1.560 57.847 56.287 -0.001 0.000 0.932 67 K CB -0.316 32.179 32.500 -0.008 0.000 0.715 67 K HN 0.443 nan 8.250 nan 0.000 0.437 68 L N 0.996 122.235 121.223 0.025 0.000 2.042 68 L HA -0.189 4.255 4.340 0.174 0.000 0.210 68 L C 2.525 179.401 176.870 0.011 0.000 1.076 68 L CA 1.477 56.329 54.840 0.021 0.000 0.749 68 L CB -0.338 41.743 42.059 0.037 0.000 0.893 68 L HN 0.201 nan 8.230 nan 0.000 0.432 69 K N -0.096 120.314 120.400 0.018 0.000 2.097 69 K HA -0.085 4.339 4.320 0.174 0.000 0.205 69 K C 2.161 178.765 176.600 0.007 0.000 1.050 69 K CA 1.097 57.391 56.287 0.012 0.000 0.938 69 K CB -0.390 32.121 32.500 0.019 0.000 0.718 69 K HN 0.390 nan 8.250 nan 0.000 0.442 70 G N 1.021 109.824 108.800 0.005 0.000 2.440 70 G HA2 -0.223 3.841 3.960 0.174 0.000 0.218 70 G HA3 -0.223 3.841 3.960 0.174 0.000 0.218 70 G C 1.549 176.448 174.900 -0.002 0.000 1.154 70 G CA 0.751 45.852 45.100 0.001 0.000 0.767 70 G HN 0.089 nan 8.290 nan 0.000 0.552 71 V N 0.476 120.389 119.914 -0.002 0.000 2.358 71 V HA -0.162 4.062 4.120 0.174 0.000 0.246 71 V C 3.025 179.114 176.094 -0.008 0.000 1.047 71 V CA 1.433 63.729 62.300 -0.006 0.000 1.035 71 V CB -0.418 31.401 31.823 -0.006 0.000 0.658 71 V HN 0.248 nan 8.190 nan 0.000 0.452 72 V N 0.488 120.399 119.914 -0.006 0.000 2.287 72 V HA -0.295 3.929 4.120 0.174 0.000 0.248 72 V C 2.735 178.824 176.094 -0.008 0.000 1.053 72 V CA 2.165 64.461 62.300 -0.006 0.000 1.027 72 V CB -1.193 30.630 31.823 0.000 0.000 0.646 72 V HN 0.567 nan 8.190 nan 0.000 0.447 73 A N 0.434 123.252 122.820 -0.004 0.000 1.933 73 A HA -0.099 4.325 4.320 0.174 0.000 0.218 73 A C 2.409 179.986 177.584 -0.012 0.000 1.175 73 A CA 1.940 53.975 52.037 -0.004 0.000 0.628 73 A CB -1.172 17.828 19.000 0.001 0.000 0.814 73 A HN 0.546 nan 8.150 nan 0.000 0.444 74 G N -0.819 107.974 108.800 -0.012 0.000 2.422 74 G HA2 0.069 4.133 3.960 0.174 0.000 0.218 74 G HA3 0.069 4.133 3.960 0.174 0.000 0.218 74 G C 1.618 176.503 174.900 -0.025 0.000 1.140 74 G CA 1.252 46.343 45.100 -0.016 0.000 0.775 74 G HN 0.775 nan 8.290 nan 0.000 0.545 75 A N 0.495 123.297 122.820 -0.030 0.000 1.970 75 A HA 0.171 4.595 4.320 0.174 0.000 0.216 75 A C 2.291 179.830 177.584 -0.075 0.000 1.170 75 A CA 1.700 53.709 52.037 -0.046 0.000 0.645 75 A CB -0.260 18.715 19.000 -0.041 0.000 0.816 75 A HN 0.274 nan 8.150 nan 0.000 0.447 76 R N 1.269 121.729 120.500 -0.067 0.000 2.115 76 R HA -0.093 4.351 4.340 0.174 0.000 0.230 76 R C 2.218 178.474 176.300 -0.072 0.000 1.111 76 R CA 2.090 58.137 56.100 -0.090 0.000 0.976 76 R CB -0.799 29.479 30.300 -0.038 0.000 0.870 76 R HN 0.555 nan 8.270 nan 0.000 0.445 77 S N -0.393 115.281 115.700 -0.044 0.000 2.474 77 S HA -0.062 4.512 4.470 0.174 0.000 0.235 77 S C 1.256 175.833 174.600 -0.038 0.000 0.997 77 S CA 0.885 59.067 58.200 -0.030 0.000 0.949 77 S CB -0.108 63.080 63.200 -0.019 0.000 0.766 77 S HN 0.360 nan 8.310 nan 0.000 0.517 78 K N 0.614 120.982 120.400 -0.053 0.000 2.397 78 K HA 0.333 4.757 4.320 0.174 0.000 0.202 78 K C 0.938 177.490 176.600 -0.079 0.000 1.022 78 K CA 0.281 56.536 56.287 -0.052 0.000 1.141 78 K CB 0.264 32.737 32.500 -0.044 0.000 0.857 78 K HN 0.483 nan 8.250 nan 0.000 0.514 79 G N 1.867 110.596 108.800 -0.117 0.000 2.136 79 G HA2 -0.265 3.799 3.960 0.174 0.000 0.242 79 G HA3 -0.265 3.799 3.960 0.174 0.000 0.242 79 G C -0.274 174.398 174.900 -0.381 0.000 0.989 79 G CA 0.009 44.996 45.100 -0.187 0.000 0.682 79 G HN 0.381 nan 8.290 nan 0.000 0.522 80 E N 0.029 120.023 120.200 -0.344 0.000 2.314 80 E HA 0.618 5.073 4.350 0.174 0.000 0.262 80 E C -0.117 176.158 176.600 -0.542 0.000 1.093 80 E CA -0.656 55.535 56.400 -0.348 0.000 0.908 80 E CB 0.842 30.457 29.700 -0.141 0.000 1.091 80 E HN 0.494 nan 8.360 nan 0.000 0.425 81 H N 0.357 119.432 119.070 0.009 0.000 2.895 81 H HA 0.287 4.947 4.556 0.173 0.000 0.373 81 H C -0.561 174.773 175.328 0.010 0.000 1.174 81 H CA -0.784 55.270 56.048 0.010 0.000 1.144 81 H CB 1.339 31.109 29.762 0.014 0.000 1.793 81 H HN 0.238 nan 8.280 nan 0.000 0.551 82 K N 1.295 121.779 120.400 0.139 0.000 2.295 82 K HA 0.039 4.463 4.320 0.174 0.000 0.270 82 K C 0.494 177.140 176.600 0.077 0.000 1.011 82 K CA -0.232 56.100 56.287 0.075 0.000 0.953 82 K CB 1.194 33.724 32.500 0.050 0.000 0.956 82 K HN 0.466 nan 8.250 nan 0.000 0.477 83 Q N 2.643 122.476 119.800 0.055 0.000 2.311 83 Q HA -0.024 4.420 4.340 0.174 0.000 0.272 83 Q C -0.844 175.189 176.000 0.055 0.000 1.012 83 Q CA 0.386 56.222 55.803 0.054 0.000 0.891 83 Q CB 0.607 29.372 28.738 0.045 0.000 1.201 83 Q HN 0.285 nan 8.270 nan 0.000 0.391 84 K N 5.155 125.591 120.400 0.060 0.000 2.297 84 K HA 0.326 4.750 4.320 0.174 0.000 0.286 84 K C -0.068 176.585 176.600 0.087 0.000 1.053 84 K CA -0.050 56.281 56.287 0.073 0.000 0.940 84 K CB 0.436 32.978 32.500 0.071 0.000 1.019 84 K HN 0.541 nan 8.250 nan 0.000 0.475 85 I N -0.937 119.699 120.570 0.109 0.000 3.354 85 I HA 0.684 4.958 4.170 0.174 0.000 0.316 85 I C -1.219 175.038 176.117 0.234 0.000 1.182 85 I CA -1.438 59.925 61.300 0.103 0.000 0.942 85 I CB 1.806 39.840 38.000 0.058 0.000 1.299 85 I HN 0.450 nan 8.210 nan 0.000 0.473 86 F N 2.201 122.261 119.950 0.184 0.000 2.574 86 F HA 0.787 5.396 4.527 0.137 0.000 0.313 86 F C -1.495 174.479 175.800 0.291 0.000 1.130 86 F CA -1.083 57.028 58.000 0.184 0.000 0.936 86 F CB 1.153 40.210 39.000 0.095 0.000 1.219 86 F HN 0.633 nan 8.300 nan 0.000 0.445 87 L N 1.637 123.143 121.223 0.473 0.000 2.334 87 L HA 1.020 5.464 4.340 0.174 0.000 0.273 87 L C -0.431 176.723 176.870 0.473 0.000 1.013 87 L CA -0.774 54.319 54.840 0.422 0.000 0.816 87 L CB 2.163 44.419 42.059 0.329 0.000 1.278 87 L HN 0.882 nan 8.230 nan 0.000 0.431 88 T N -0.320 114.497 114.554 0.438 0.000 2.887 88 T HA 0.733 5.187 4.350 0.174 0.000 0.288 88 T C -0.443 174.410 174.700 0.254 0.000 1.021 88 T CA -0.608 61.703 62.100 0.352 0.000 1.000 88 T CB 1.749 70.837 68.868 0.367 0.000 1.034 88 T HN 0.578 nan 8.240 nan 0.000 0.467 89 I N 2.978 123.677 120.570 0.215 0.000 2.410 89 I HA 0.557 4.832 4.170 0.174 0.000 0.286 89 I C 0.183 176.374 176.117 0.122 0.000 1.009 89 I CA -0.480 60.885 61.300 0.109 0.000 1.111 89 I CB 1.651 39.709 38.000 0.096 0.000 1.262 89 I HN 1.036 nan 8.210 nan 0.000 0.443 90 S N 4.156 119.878 115.700 0.038 0.000 2.752 90 S HA 0.483 5.057 4.470 0.174 0.000 0.284 90 S C 0.307 174.888 174.600 -0.031 0.000 1.189 90 S CA -0.708 57.520 58.200 0.047 0.000 0.835 90 S CB 0.788 64.081 63.200 0.155 0.000 1.192 90 S HN 0.410 nan 8.310 nan 0.000 0.506 91 F N 1.109 121.142 119.950 0.139 0.000 2.494 91 F HA 0.168 4.790 4.527 0.157 0.000 0.298 91 F C 2.373 178.253 175.800 0.134 0.000 1.106 91 F CA 1.050 59.121 58.000 0.117 0.000 1.452 91 F CB -0.199 38.877 39.000 0.127 0.000 1.085 91 F HN 0.830 nan 8.300 nan 0.000 0.569 92 G N -0.489 108.487 108.800 0.294 0.000 2.985 92 G HA2 0.398 4.462 3.960 0.174 0.000 0.209 92 G HA3 0.398 4.462 3.960 0.174 0.000 0.209 92 G C 0.971 176.066 174.900 0.325 0.000 1.165 92 G CA 0.422 45.700 45.100 0.296 0.000 0.776 92 G HN 0.637 nan 8.290 nan 0.000 0.541 93 G N -0.080 108.846 108.800 0.211 0.000 2.481 93 G HA2 -0.203 3.861 3.960 0.174 0.000 0.230 93 G HA3 -0.203 3.861 3.960 0.174 0.000 0.230 93 G C -0.331 174.643 174.900 0.124 0.000 1.210 93 G CA -0.263 44.938 45.100 0.169 0.000 0.936 93 G HN 0.510 nan 8.290 nan 0.000 0.583 94 I N 1.430 122.067 120.570 0.112 0.000 2.354 94 I HA 0.477 4.751 4.170 0.174 0.000 0.292 94 I C 0.155 176.360 176.117 0.146 0.000 0.989 94 I CA -0.490 60.854 61.300 0.074 0.000 1.188 94 I CB 1.725 39.651 38.000 -0.123 0.000 1.342 94 I HN 0.346 nan 8.210 nan 0.000 0.457 95 K N 6.937 127.410 120.400 0.122 0.000 2.324 95 K HA 0.669 5.093 4.320 0.174 0.000 0.253 95 K C -1.087 175.483 176.600 -0.051 0.000 0.932 95 K CA -0.622 55.637 56.287 -0.047 0.000 0.799 95 K CB 2.783 35.186 32.500 -0.163 0.000 1.154 95 K HN 0.466 nan 8.250 nan 0.000 0.425 96 I N 3.610 124.052 120.570 -0.214 0.000 2.362 96 I HA 0.356 4.630 4.170 0.174 0.000 0.289 96 I C -0.987 174.879 176.117 -0.419 0.000 0.994 96 I CA -0.726 60.504 61.300 -0.117 0.000 1.158 96 I CB 0.720 38.763 38.000 0.073 0.000 1.315 96 I HN 0.376 nan 8.210 nan 0.000 0.451 97 F N 3.177 122.847 119.950 -0.465 0.000 2.480 97 F HA 0.298 4.878 4.527 0.087 0.000 0.329 97 F C 0.356 175.812 175.800 -0.573 0.000 1.091 97 F CA -0.976 56.613 58.000 -0.685 0.000 0.972 97 F CB 1.155 39.295 39.000 -1.432 0.000 1.150 97 F HN 0.383 nan 8.300 nan 0.000 0.467 98 D N 1.613 121.933 120.400 -0.134 0.000 2.383 98 D HA 0.022 4.767 4.640 0.174 0.000 0.252 98 D C 1.057 177.377 176.300 0.033 0.000 1.166 98 D CA 0.269 54.245 54.000 -0.040 0.000 0.879 98 D CB 0.897 41.692 40.800 -0.007 0.000 1.164 98 D HN 0.721 nan 8.370 nan 0.000 0.462 99 E N 3.004 123.272 120.200 0.113 0.000 2.051 99 E HA -0.231 4.223 4.350 0.174 0.000 0.192 99 E C 1.278 177.995 176.600 0.195 0.000 0.991 99 E CA 1.036 57.595 56.400 0.265 0.000 0.799 99 E CB 0.221 30.059 29.700 0.229 0.000 0.748 99 E HN 0.470 nan 8.360 nan 0.000 0.449 100 K N -0.574 119.896 120.400 0.117 0.000 2.097 100 K HA -0.117 4.307 4.320 0.174 0.000 0.206 100 K C 2.159 178.810 176.600 0.085 0.000 1.049 100 K CA 1.818 58.156 56.287 0.085 0.000 0.933 100 K CB -0.025 32.510 32.500 0.058 0.000 0.717 100 K HN 0.300 nan 8.250 nan 0.000 0.442 101 T N -4.673 109.936 114.554 0.093 0.000 2.971 101 T HA 0.224 4.679 4.350 0.174 0.000 0.252 101 T C 1.410 176.184 174.700 0.125 0.000 1.022 101 T CA 0.399 62.550 62.100 0.085 0.000 0.980 101 T CB 0.839 69.742 68.868 0.058 0.000 1.044 101 T HN 0.284 nan 8.240 nan 0.000 0.501 102 G N 1.694 110.609 108.800 0.192 0.000 2.184 102 G HA2 -0.076 3.988 3.960 0.174 0.000 0.264 102 G HA3 -0.076 3.988 3.960 0.174 0.000 0.264 102 G C 0.322 175.384 174.900 0.270 0.000 0.975 102 G CA 0.013 45.288 45.100 0.292 0.000 0.642 102 G HN 1.248 nan 8.290 nan 0.000 0.536 103 A N -0.096 122.821 122.820 0.161 0.000 2.401 103 A HA 0.689 5.114 4.320 0.174 0.000 0.259 103 A C 0.483 178.096 177.584 0.048 0.000 1.103 103 A CA -0.014 52.093 52.037 0.118 0.000 0.789 103 A CB 0.730 19.750 19.000 0.032 0.000 1.035 103 A HN 1.525 nan 8.150 nan 0.000 0.491 104 L N 1.880 123.077 121.223 -0.042 0.000 2.462 104 L HA 0.154 4.599 4.340 0.174 0.000 0.272 104 L C 0.954 177.606 176.870 -0.363 0.000 1.166 104 L CA 1.023 55.584 54.840 -0.465 0.000 0.880 104 L CB 0.358 42.145 42.059 -0.452 0.000 1.142 104 L HN 0.853 nan 8.230 nan 0.000 0.473 105 Q N 3.659 123.194 119.800 -0.441 0.000 2.369 105 Q HA 0.252 4.696 4.340 0.174 0.000 0.254 105 Q C -0.526 175.043 176.000 -0.718 0.000 0.858 105 Q CA 0.101 55.614 55.803 -0.483 0.000 0.961 105 Q CB 0.970 29.449 28.738 -0.432 0.000 1.119 105 Q HN 0.640 nan 8.270 nan 0.000 0.538 106 H N -0.580 118.329 119.070 -0.268 0.000 2.894 106 H HA 0.378 5.034 4.556 0.167 0.000 0.367 106 H C -1.504 173.620 175.328 -0.340 0.000 1.144 106 H CA -0.501 55.377 56.048 -0.282 0.000 1.180 106 H CB 1.798 31.442 29.762 -0.197 0.000 1.758 106 H HN 0.009 nan 8.280 nan 0.000 0.541 107 H N 2.569 121.367 119.070 -0.452 0.000 3.018 107 H HA 0.273 4.952 4.556 0.204 0.000 0.334 107 H C -1.353 173.712 175.328 -0.438 0.000 0.983 107 H CA -0.450 55.378 56.048 -0.366 0.000 1.363 107 H CB 0.458 30.092 29.762 -0.214 0.000 1.668 107 H HN 0.555 nan 8.280 nan 0.000 0.513 108 H N 3.671 122.779 119.070 0.063 0.000 2.762 108 H HA 0.523 5.185 4.556 0.176 0.000 0.310 108 H C 0.022 175.251 175.328 -0.166 0.000 1.004 108 H CA -0.306 55.688 56.048 -0.091 0.000 1.267 108 H CB 1.099 30.914 29.762 0.088 0.000 1.437 108 H HN 0.781 nan 8.280 nan 0.000 0.498 109 A N 2.731 125.383 122.820 -0.279 0.000 2.406 109 A HA 0.134 4.558 4.320 0.174 0.000 0.243 109 A C 1.517 179.011 177.584 -0.150 0.000 1.082 109 A CA -0.318 51.595 52.037 -0.207 0.000 0.786 109 A CB 0.365 19.189 19.000 -0.293 0.000 1.029 109 A HN 0.572 nan 8.150 nan 0.000 0.495 110 V N 2.230 122.151 119.914 0.012 0.000 2.324 110 V HA -0.311 3.913 4.120 0.174 0.000 0.250 110 V C 2.392 178.422 176.094 -0.107 0.000 1.060 110 V CA 2.531 64.847 62.300 0.026 0.000 1.042 110 V CB -1.331 30.577 31.823 0.142 0.000 0.650 110 V HN 1.086 nan 8.190 nan 0.000 0.450 111 H N 0.205 119.261 119.070 -0.023 0.000 2.545 111 H HA -0.042 4.618 4.556 0.172 0.000 0.282 111 H C 1.587 176.897 175.328 -0.029 0.000 1.020 111 H CA 1.460 57.485 56.048 -0.039 0.000 1.243 111 H CB -0.078 29.679 29.762 -0.007 0.000 1.377 111 H HN 0.586 nan 8.280 nan 0.000 0.581 112 E N 0.755 120.696 120.200 -0.432 0.000 2.452 112 E HA 0.147 4.601 4.350 0.174 0.000 0.197 112 E C 0.061 176.618 176.600 -0.071 0.000 1.022 112 E CA -0.273 55.995 56.400 -0.221 0.000 0.890 112 E CB 0.703 30.250 29.700 -0.254 0.000 0.918 112 E HN 0.313 nan 8.360 nan 0.000 0.496 113 I N 1.952 122.470 120.570 -0.087 0.000 2.325 113 I HA 0.009 4.283 4.170 0.174 0.000 0.291 113 I C 1.296 177.381 176.117 -0.053 0.000 1.019 113 I CA 0.193 61.490 61.300 -0.005 0.000 1.302 113 I CB 1.129 39.137 38.000 0.014 0.000 1.401 113 I HN -0.032 nan 8.210 nan 0.000 0.485 114 S N 5.576 121.319 115.700 0.071 0.000 2.497 114 S HA 0.124 4.699 4.470 0.174 0.000 0.221 114 S C 0.073 174.791 174.600 0.197 0.000 1.037 114 S CA 0.030 58.272 58.200 0.071 0.000 0.920 114 S CB 0.219 63.462 63.200 0.072 0.000 0.800 114 S HN 0.572 nan 8.310 nan 0.000 0.505 115 Y N 0.570 120.930 120.300 0.100 0.000 2.480 115 Y HA 0.594 5.249 4.550 0.175 0.000 0.329 115 Y C -2.012 174.040 175.900 0.253 0.000 1.127 115 Y CA -1.583 56.601 58.100 0.139 0.000 1.037 115 Y CB 1.191 39.701 38.460 0.084 0.000 1.320 115 Y HN 0.039 nan 8.280 nan 0.000 0.446 116 I N 4.728 125.188 120.570 -0.182 0.000 2.441 116 I HA 0.784 5.058 4.170 0.174 0.000 0.295 116 I C -0.475 175.495 176.117 -0.245 0.000 0.994 116 I CA -0.753 60.537 61.300 -0.017 0.000 1.144 116 I CB 1.151 39.168 38.000 0.029 0.000 1.314 116 I HN 0.753 nan 8.210 nan 0.000 0.445 117 A N 6.203 129.082 122.820 0.099 0.000 2.398 117 A HA 0.571 4.996 4.320 0.174 0.000 0.301 117 A C -0.476 177.246 177.584 0.231 0.000 1.041 117 A CA -0.757 51.343 52.037 0.105 0.000 0.711 117 A CB 1.612 20.754 19.000 0.237 0.000 1.240 117 A HN 0.705 nan 8.150 nan 0.000 0.420 118 K N 1.172 121.658 120.400 0.143 0.000 2.118 118 K HA 0.280 4.704 4.320 0.174 0.000 0.264 118 K C -0.911 175.783 176.600 0.157 0.000 1.000 118 K CA -0.477 55.909 56.287 0.165 0.000 0.929 118 K CB 0.770 33.321 32.500 0.085 0.000 1.021 118 K HN 0.665 nan 8.250 nan 0.000 0.463 119 D N 3.789 124.285 120.400 0.159 0.000 2.365 119 D HA 0.066 4.810 4.640 0.174 0.000 0.237 119 D C 0.900 177.257 176.300 0.096 0.000 1.190 119 D CA -0.522 53.553 54.000 0.124 0.000 0.867 119 D CB 0.531 41.401 40.800 0.118 0.000 1.050 119 D HN 0.480 nan 8.370 nan 0.000 0.491 120 I N 1.777 122.392 120.570 0.075 0.000 3.010 120 I HA -0.073 4.201 4.170 0.174 0.000 0.271 120 I C 1.729 177.882 176.117 0.060 0.000 1.293 120 I CA 1.032 62.369 61.300 0.061 0.000 1.452 120 I CB -1.308 36.719 38.000 0.045 0.000 1.082 120 I HN 0.366 nan 8.210 nan 0.000 0.484 121 T N -3.825 110.767 114.554 0.064 0.000 3.054 121 T HA 0.211 4.665 4.350 0.174 0.000 0.255 121 T C 0.319 175.069 174.700 0.084 0.000 1.035 121 T CA -0.109 62.028 62.100 0.062 0.000 0.941 121 T CB -0.131 68.766 68.868 0.047 0.000 1.026 121 T HN 0.322 nan 8.240 nan 0.000 0.533 122 D N 1.527 121.987 120.400 0.100 0.000 2.616 122 D HA 0.129 4.873 4.640 0.174 0.000 0.238 122 D C 0.707 177.081 176.300 0.124 0.000 1.354 122 D CA -0.558 53.508 54.000 0.111 0.000 0.970 122 D CB 1.008 41.844 40.800 0.061 0.000 1.369 122 D HN 0.316 nan 8.370 nan 0.000 0.585 123 H N 2.915 122.010 119.070 0.042 0.000 2.563 123 H HA 0.135 4.796 4.556 0.175 0.000 0.272 123 H C 0.138 175.494 175.328 0.046 0.000 1.005 123 H CA 0.304 56.375 56.048 0.038 0.000 1.171 123 H CB 0.224 30.002 29.762 0.025 0.000 1.351 123 H HN 0.256 nan 8.280 nan 0.000 0.602 124 R N 0.446 120.759 120.500 -0.311 0.000 2.652 124 R HA 0.570 5.015 4.340 0.174 0.000 0.372 124 R C -0.524 175.755 176.300 -0.036 0.000 1.104 124 R CA 0.239 56.200 56.100 -0.232 0.000 1.072 124 R CB 1.060 31.162 30.300 -0.330 0.000 1.367 124 R HN 0.291 nan 8.270 nan 0.000 0.577 125 A N 0.876 123.724 122.820 0.046 0.000 2.549 125 A HA 0.734 5.159 4.320 0.174 0.000 0.297 125 A C -1.140 176.575 177.584 0.217 0.000 1.061 125 A CA -0.726 51.368 52.037 0.097 0.000 0.690 125 A CB 1.244 20.266 19.000 0.037 0.000 1.287 125 A HN 0.268 nan 8.150 nan 0.000 0.402 126 F N -0.582 119.370 119.950 0.003 0.000 2.779 126 F HA 0.911 5.536 4.527 0.164 0.000 0.316 126 F C -0.103 175.699 175.800 0.004 0.000 1.164 126 F CA -0.215 57.805 58.000 0.034 0.000 0.924 126 F CB 0.933 39.933 39.000 0.000 0.000 1.348 126 F HN 1.265 nan 8.300 nan 0.000 0.467 127 G N -0.145 108.585 108.800 -0.117 0.000 2.682 127 G HA2 0.622 4.686 3.960 0.174 0.000 0.290 127 G HA3 0.622 4.686 3.960 0.174 0.000 0.290 127 G C -2.564 172.312 174.900 -0.041 0.000 1.425 127 G CA -0.612 44.114 45.100 -0.624 0.000 0.807 127 G HN 1.452 nan 8.290 nan 0.000 0.482 128 Y N -1.991 118.081 120.300 -0.381 0.000 2.571 128 Y HA 0.729 5.393 4.550 0.189 0.000 0.341 128 Y C -1.019 174.915 175.900 0.057 0.000 1.076 128 Y CA -1.595 56.528 58.100 0.038 0.000 1.029 128 Y CB 1.433 39.946 38.460 0.089 0.000 1.308 128 Y HN 0.432 nan 8.280 nan 0.000 0.461 129 V N 3.075 123.209 119.914 0.367 0.000 2.427 129 V HA 0.596 4.820 4.120 0.174 0.000 0.286 129 V C 0.248 176.463 176.094 0.202 0.000 1.034 129 V CA -0.550 61.897 62.300 0.245 0.000 0.893 129 V CB 0.549 32.523 31.823 0.252 0.000 0.982 129 V HN 1.138 nan 8.190 nan 0.000 0.452 130 C N 2.135 121.477 119.300 0.069 0.000 2.971 130 C HA 1.088 5.652 4.460 0.174 0.000 0.310 130 C C 0.289 175.294 174.990 0.025 0.000 1.285 130 C CA -0.279 58.757 59.018 0.029 0.000 1.593 130 C CB 0.950 28.605 27.740 -0.142 0.000 2.076 130 C HN 1.898 nan 8.230 nan 0.000 0.472 131 G N 1.836 110.646 108.800 0.018 0.000 2.570 131 G HA2 0.316 4.380 3.960 0.174 0.000 0.686 131 G HA3 0.316 4.380 3.960 0.174 0.000 0.686 131 G C -1.353 173.546 174.900 -0.002 0.000 1.257 131 G CA -0.741 44.353 45.100 -0.009 0.000 0.846 131 G HN 1.006 nan 8.290 nan 0.000 0.627 132 K N 0.202 120.555 120.400 -0.078 0.000 2.179 132 K HA 0.558 4.982 4.320 0.174 0.000 0.238 132 K C 0.898 177.320 176.600 -0.297 0.000 1.033 132 K CA -0.443 55.801 56.287 -0.072 0.000 0.926 132 K CB 0.416 32.898 32.500 -0.031 0.000 1.151 132 K HN 0.748 nan 8.250 nan 0.000 0.492 133 E N 0.111 120.224 120.200 -0.146 0.000 2.529 133 E HA -0.008 4.446 4.350 0.174 0.000 0.259 133 E C 0.401 176.843 176.600 -0.264 0.000 0.966 133 E CA 1.109 57.410 56.400 -0.165 0.000 0.937 133 E CB -0.068 29.639 29.700 0.011 0.000 0.923 133 E HN 0.667 nan 8.360 nan 0.000 0.468 134 G N 4.379 112.997 108.800 -0.304 0.000 2.205 134 G HA2 -0.349 3.715 3.960 0.174 0.000 0.261 134 G HA3 -0.349 3.715 3.960 0.174 0.000 0.261 134 G C 0.479 175.250 174.900 -0.215 0.000 0.980 134 G CA 0.461 45.456 45.100 -0.175 0.000 0.632 134 G HN 0.697 nan 8.290 nan 0.000 0.533 135 N N -0.062 118.407 118.700 -0.386 0.000 2.536 135 N HA 0.107 4.951 4.740 0.174 0.000 0.286 135 N C -0.314 175.053 175.510 -0.238 0.000 1.577 135 N CA -0.446 52.463 53.050 -0.234 0.000 0.883 135 N CB 0.176 38.572 38.487 -0.151 0.000 1.390 135 N HN 0.360 nan 8.380 nan 0.000 0.491 136 H N 1.090 120.151 119.070 -0.016 0.000 2.683 136 H HA 0.295 4.954 4.556 0.172 0.000 0.339 136 H C 0.018 175.332 175.328 -0.024 0.000 1.081 136 H CA 0.409 56.446 56.048 -0.018 0.000 1.432 136 H CB 0.974 30.729 29.762 -0.012 0.000 1.462 136 H HN 0.188 nan 8.280 nan 0.000 0.557 137 R N 1.902 122.446 120.500 0.073 0.000 2.686 137 R HA 0.252 4.696 4.340 0.174 0.000 0.283 137 R C -1.130 175.162 176.300 -0.012 0.000 0.978 137 R CA -0.904 55.195 56.100 -0.000 0.000 0.897 137 R CB 2.144 32.391 30.300 -0.088 0.000 1.192 137 R HN 0.347 nan 8.270 nan 0.000 0.457 138 F N 3.061 122.909 119.950 -0.170 0.000 2.404 138 F HA 0.366 5.001 4.527 0.179 0.000 0.354 138 F C -0.665 174.925 175.800 -0.350 0.000 1.122 138 F CA -0.758 57.105 58.000 -0.228 0.000 1.080 138 F CB 1.168 40.085 39.000 -0.138 0.000 1.131 138 F HN 0.100 nan 8.300 nan 0.000 0.471 139 V N 6.488 125.708 119.914 -1.157 0.000 2.370 139 V HA 0.666 4.890 4.120 0.174 0.000 0.279 139 V C 0.082 175.377 176.094 -1.333 0.000 1.029 139 V CA -0.631 60.984 62.300 -1.142 0.000 0.870 139 V CB 0.849 31.827 31.823 -1.408 0.000 0.984 139 V HN 0.947 nan 8.190 nan 0.000 0.451 140 A N 7.157 129.450 122.820 -0.879 0.000 2.288 140 A HA 0.850 5.275 4.320 0.174 0.000 0.320 140 A C -0.688 176.601 177.584 -0.492 0.000 1.217 140 A CA -0.471 51.151 52.037 -0.692 0.000 0.840 140 A CB 0.491 19.296 19.000 -0.323 0.000 1.179 140 A HN 0.605 nan 8.150 nan 0.000 0.504 141 I N 1.713 121.939 120.570 -0.573 0.000 2.509 141 I HA 0.410 4.684 4.170 0.174 0.000 0.293 141 I C -0.203 175.798 176.117 -0.193 0.000 1.020 141 I CA -0.835 60.227 61.300 -0.396 0.000 1.088 141 I CB 1.916 39.581 38.000 -0.558 0.000 1.267 141 I HN 0.667 nan 8.210 nan 0.000 0.430 142 K N 4.858 125.217 120.400 -0.068 0.000 2.347 142 K HA 0.341 4.765 4.320 0.174 0.000 0.262 142 K C -0.146 176.478 176.600 0.039 0.000 1.052 142 K CA -0.335 55.947 56.287 -0.007 0.000 0.946 142 K CB 0.366 32.862 32.500 -0.007 0.000 1.220 142 K HN 0.778 nan 8.250 nan 0.000 0.450 143 T N 0.887 115.485 114.554 0.073 0.000 2.918 143 T HA 0.300 4.754 4.350 0.174 0.000 0.302 143 T C 1.377 176.107 174.700 0.050 0.000 1.045 143 T CA -0.176 61.976 62.100 0.088 0.000 1.114 143 T CB 1.637 70.551 68.868 0.077 0.000 0.965 143 T HN 0.444 nan 8.240 nan 0.000 0.540 144 A N 2.278 125.145 122.820 0.078 0.000 1.873 144 A HA 0.038 4.462 4.320 0.174 0.000 0.215 144 A C 1.529 179.137 177.584 0.040 0.000 1.186 144 A CA 0.951 53.024 52.037 0.060 0.000 0.616 144 A CB -0.519 18.530 19.000 0.081 0.000 0.823 144 A HN 0.903 nan 8.150 nan 0.000 0.442 145 Q N -1.752 118.083 119.800 0.058 0.000 2.448 145 Q HA 0.630 5.074 4.340 0.174 0.000 0.192 145 Q C 0.108 176.112 176.000 0.007 0.000 1.001 145 Q CA -0.627 55.204 55.803 0.046 0.000 1.018 145 Q CB 0.743 29.530 28.738 0.083 0.000 1.290 145 Q HN 0.436 nan 8.270 nan 0.000 0.517 146 A N 0.022 122.856 122.820 0.022 0.000 2.483 146 A HA 0.311 4.735 4.320 0.174 0.000 0.238 146 A C 0.672 178.232 177.584 -0.041 0.000 1.070 146 A CA 0.679 52.720 52.037 0.007 0.000 0.770 146 A CB 0.025 19.077 19.000 0.085 0.000 1.008 146 A HN 0.785 nan 8.150 nan 0.000 0.497 147 A N 0.812 123.601 122.820 -0.051 0.000 2.016 147 A HA -0.006 4.418 4.320 0.174 0.000 0.217 147 A C 1.811 179.264 177.584 -0.218 0.000 1.162 147 A CA 1.433 53.404 52.037 -0.111 0.000 0.662 147 A CB -0.522 18.494 19.000 0.028 0.000 0.812 147 A HN 1.021 nan 8.150 nan 0.000 0.450 148 E N 0.508 120.641 120.200 -0.112 0.000 2.086 148 E HA -0.215 4.239 4.350 0.174 0.000 0.205 148 E C -0.564 175.938 176.600 -0.164 0.000 1.027 148 E CA 2.043 58.374 56.400 -0.115 0.000 0.830 148 E CB -0.679 28.998 29.700 -0.038 0.000 0.751 148 E HN 0.495 nan 8.360 nan 0.000 0.456 149 P HA -0.141 nan 4.420 nan 0.000 0.218 149 P C 1.521 178.689 177.300 -0.220 0.000 1.148 149 P CA 1.185 64.232 63.100 -0.089 0.000 0.822 149 P CB 0.006 31.733 31.700 0.045 0.000 0.784 150 V N 0.356 119.945 119.914 -0.542 0.000 2.323 150 V HA -0.189 4.035 4.120 0.174 0.000 0.244 150 V C 2.764 178.480 176.094 -0.630 0.000 1.041 150 V CA 1.425 63.242 62.300 -0.804 0.000 1.025 150 V CB -1.052 30.104 31.823 -1.112 0.000 0.656 150 V HN -0.020 nan 8.190 nan 0.000 0.451 151 I N -0.200 119.989 120.570 -0.635 0.000 2.226 151 I HA -0.247 4.027 4.170 0.174 0.000 0.245 151 I C 2.336 178.263 176.117 -0.316 0.000 1.100 151 I CA 1.604 62.605 61.300 -0.499 0.000 1.374 151 I CB -0.333 37.453 38.000 -0.357 0.000 1.057 151 I HN 0.252 nan 8.210 nan 0.000 0.413 152 L N 0.049 121.136 121.223 -0.226 0.000 2.141 152 L HA -0.199 4.245 4.340 0.174 0.000 0.209 152 L C 2.085 178.892 176.870 -0.105 0.000 1.094 152 L CA 1.045 55.805 54.840 -0.133 0.000 0.763 152 L CB -0.625 41.390 42.059 -0.074 0.000 0.908 152 L HN 0.262 nan 8.230 nan 0.000 0.437 153 D N 0.212 120.558 120.400 -0.090 0.000 2.117 153 D HA -0.125 4.620 4.640 0.174 0.000 0.198 153 D C 2.399 178.549 176.300 -0.250 0.000 0.982 153 D CA 1.082 55.111 54.000 0.049 0.000 0.828 153 D CB 0.010 40.930 40.800 0.199 0.000 0.967 153 D HN 0.245 nan 8.370 nan 0.000 0.464 154 L N 0.427 121.387 121.223 -0.438 0.000 2.046 154 L HA -0.123 4.321 4.340 0.174 0.000 0.208 154 L C 2.674 179.008 176.870 -0.895 0.000 1.077 154 L CA 0.924 55.268 54.840 -0.827 0.000 0.747 154 L CB -0.307 41.314 42.059 -0.729 0.000 0.896 154 L HN -0.030 nan 8.230 nan 0.000 0.432 155 R N 0.311 120.542 120.500 -0.449 0.000 2.083 155 R HA -0.198 4.246 4.340 0.174 0.000 0.237 155 R C 1.845 178.055 176.300 -0.151 0.000 1.137 155 R CA 2.150 58.112 56.100 -0.229 0.000 0.951 155 R CB -0.241 29.990 30.300 -0.116 0.000 0.851 155 R HN 0.333 nan 8.270 nan 0.000 0.434 156 D N 0.759 121.091 120.400 -0.114 0.000 2.117 156 D HA -0.170 4.574 4.640 0.174 0.000 0.197 156 D C 1.885 178.154 176.300 -0.051 0.000 0.987 156 D CA 0.864 54.875 54.000 0.019 0.000 0.829 156 D CB -0.285 40.620 40.800 0.175 0.000 0.961 156 D HN 0.195 nan 8.370 nan 0.000 0.460 157 L N 0.086 121.038 121.223 -0.453 0.000 1.994 157 L HA -0.125 4.319 4.340 0.174 0.000 0.208 157 L C 2.234 179.013 176.870 -0.152 0.000 1.071 157 L CA 1.585 55.969 54.840 -0.760 0.000 0.745 157 L CB -0.846 40.449 42.059 -1.273 0.000 0.892 157 L HN -0.001 nan 8.230 nan 0.000 0.431 158 F N -0.919 118.930 119.950 -0.167 0.000 2.095 158 F HA -0.292 4.334 4.527 0.165 0.000 0.298 158 F C 2.695 178.527 175.800 0.053 0.000 1.104 158 F CA 0.896 58.870 58.000 -0.043 0.000 1.232 158 F CB -0.402 38.569 39.000 -0.048 0.000 0.987 158 F HN 0.250 nan 8.300 nan 0.000 0.475 159 Q N 1.068 121.012 119.800 0.241 0.000 2.124 159 Q HA -0.197 4.247 4.340 0.174 0.000 0.202 159 Q C 1.936 178.090 176.000 0.255 0.000 0.977 159 Q CA 1.344 57.285 55.803 0.229 0.000 0.850 159 Q CB -0.538 28.291 28.738 0.152 0.000 0.901 159 Q HN 0.428 nan 8.270 nan 0.000 0.429 160 L N -0.329 121.018 121.223 0.206 0.000 2.056 160 L HA -0.052 4.392 4.340 0.174 0.000 0.207 160 L C 2.002 179.020 176.870 0.247 0.000 1.078 160 L CA 1.641 56.614 54.840 0.222 0.000 0.749 160 L CB -0.452 41.756 42.059 0.249 0.000 0.901 160 L HN 0.353 nan 8.230 nan 0.000 0.433 161 I N -1.496 119.239 120.570 0.273 0.000 2.226 161 I HA -0.318 3.956 4.170 0.174 0.000 0.245 161 I C 2.422 178.660 176.117 0.202 0.000 1.100 161 I CA 1.568 63.031 61.300 0.271 0.000 1.374 161 I CB -0.500 37.674 38.000 0.290 0.000 1.057 161 I HN 0.386 nan 8.210 nan 0.000 0.413 162 Y N 2.111 122.483 120.300 0.120 0.000 2.128 162 Y HA -0.280 4.372 4.550 0.170 0.000 0.284 162 Y C 2.393 178.339 175.900 0.076 0.000 1.154 162 Y CA 1.792 59.942 58.100 0.083 0.000 1.149 162 Y CB -0.358 38.148 38.460 0.075 0.000 0.976 162 Y HN 0.176 nan 8.280 nan 0.000 0.505 163 E N 0.130 120.312 120.200 -0.030 0.000 2.077 163 E HA -0.190 4.265 4.350 0.174 0.000 0.193 163 E C 2.247 178.788 176.600 -0.098 0.000 0.989 163 E CA 1.542 57.875 56.400 -0.112 0.000 0.800 163 E CB -0.282 29.459 29.700 0.069 0.000 0.746 163 E HN 0.502 nan 8.360 nan 0.000 0.452 164 L N 0.805 122.025 121.223 -0.005 0.000 2.093 164 L HA -0.164 4.281 4.340 0.174 0.000 0.208 164 L C 2.392 179.235 176.870 -0.045 0.000 1.085 164 L CA 1.143 55.983 54.840 -0.000 0.000 0.755 164 L CB -0.314 41.778 42.059 0.054 0.000 0.904 164 L HN 0.036 nan 8.230 nan 0.000 0.435 165 K N -0.329 120.036 120.400 -0.059 0.000 2.057 165 K HA -0.224 4.200 4.320 0.174 0.000 0.206 165 K C 2.186 178.714 176.600 -0.121 0.000 1.050 165 K CA 1.169 57.416 56.287 -0.068 0.000 0.935 165 K CB -0.051 32.427 32.500 -0.037 0.000 0.715 165 K HN 0.075 nan 8.250 nan 0.000 0.439 166 Q N 1.031 120.690 119.800 -0.236 0.000 2.084 166 Q HA -0.097 4.347 4.340 0.174 0.000 0.202 166 Q C 1.492 177.415 176.000 -0.129 0.000 0.978 166 Q CA 1.603 57.261 55.803 -0.242 0.000 0.844 166 Q CB 0.149 28.636 28.738 -0.418 0.000 0.898 166 Q HN 0.155 nan 8.270 nan 0.000 0.426 167 R N 0.219 120.656 120.500 -0.104 0.000 2.313 167 R HA 0.050 4.494 4.340 0.174 0.000 0.199 167 R C -0.288 175.986 176.300 -0.044 0.000 0.958 167 R CA 0.564 56.629 56.100 -0.058 0.000 1.047 167 R CB 0.121 30.397 30.300 -0.040 0.000 0.955 167 R HN 0.322 nan 8.270 nan 0.000 0.481 168 E N 0.522 120.692 120.200 -0.050 0.000 2.340 168 E HA -0.211 4.243 4.350 0.174 0.000 0.240 168 E C -0.502 176.079 176.600 -0.031 0.000 1.154 168 E CA 0.594 56.971 56.400 -0.037 0.000 0.717 168 E CB -1.089 28.593 29.700 -0.030 0.000 1.250 168 E HN 0.510 nan 8.360 nan 0.000 0.386 169 E N -0.378 119.803 120.200 -0.032 0.000 2.714 169 E HA 0.067 4.521 4.350 0.174 0.000 0.219 169 E C 1.242 177.815 176.600 -0.044 0.000 0.979 169 E CA -0.276 56.105 56.400 -0.031 0.000 1.092 169 E CB 0.423 30.111 29.700 -0.020 0.000 1.049 169 E HN 0.138 nan 8.360 nan 0.000 0.487 170 L N 2.020 123.215 121.223 -0.047 0.000 1.989 170 L HA -0.217 4.227 4.340 0.174 0.000 0.211 170 L C 2.301 179.091 176.870 -0.134 0.000 1.071 170 L CA 2.221 57.015 54.840 -0.077 0.000 0.749 170 L CB -0.242 41.793 42.059 -0.040 0.000 0.890 170 L HN 0.169 nan 8.230 nan 0.000 0.431 171 E N -0.738 119.408 120.200 -0.090 0.000 2.118 171 E HA -0.288 4.166 4.350 0.174 0.000 0.195 171 E C 1.789 178.334 176.600 -0.092 0.000 0.992 171 E CA 1.274 57.621 56.400 -0.088 0.000 0.804 171 E CB -0.004 29.665 29.700 -0.052 0.000 0.741 171 E HN 0.296 nan 8.360 nan 0.000 0.458 172 K N -0.004 120.351 120.400 -0.074 0.000 2.504 172 K HA -0.007 4.417 4.320 0.174 0.000 0.195 172 K C 1.224 177.781 176.600 -0.072 0.000 1.036 172 K CA 0.654 56.907 56.287 -0.058 0.000 0.984 172 K CB 0.364 32.842 32.500 -0.037 0.000 0.788 172 K HN 0.014 nan 8.250 nan 0.000 0.488 173 K N -1.345 118.979 120.400 -0.127 0.000 2.436 173 K HA 0.300 4.724 4.320 0.174 0.000 0.198 173 K C 0.671 177.082 176.600 -0.316 0.000 1.174 173 K CA 0.193 56.391 56.287 -0.148 0.000 0.951 173 K CB 0.597 33.039 32.500 -0.097 0.000 1.040 173 K HN 0.036 nan 8.250 nan 0.000 0.536 174 A N 0.000 122.533 122.820 -0.479 0.000 2.254 174 A HA 0.000 4.424 4.320 0.174 0.000 0.244 174 A CA 0.000 51.655 52.037 -0.636 0.000 0.836 174 A CB 0.000 18.588 19.000 -0.686 0.000 0.831 174 A HN 0.000 nan 8.150 nan 0.000 0.486