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 3iwy_1_A DATA FIRST_RESID 26 DATA SEQUENCE TLVRPKPLLL KLLKSVGAQK DTYTMKEVLF YLGQYIMTKR LYDEKQQHIV DATA SEQUENCE YCSNDLLGDL FGVPSFSVKE HRKIYTMIYR NL 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 26 T HA 0.000 nan 4.350 nan 0.000 0.228 26 T C 0.000 174.717 174.700 0.029 0.000 1.109 26 T CA 0.000 62.108 62.100 0.013 0.000 1.349 26 T CB 0.000 68.872 68.868 0.007 0.000 0.612 27 L N 3.484 124.718 121.223 0.019 0.000 2.325 27 L HA 0.893 5.227 4.340 -0.010 0.000 0.279 27 L C 0.357 177.246 176.870 0.032 0.000 1.054 27 L CA -1.096 53.761 54.840 0.028 0.000 0.804 27 L CB 1.472 43.530 42.059 -0.002 0.000 1.200 27 L HN 0.527 nan 8.230 nan 0.000 0.436 28 V N 0.876 120.830 119.914 0.067 0.000 3.001 28 V HA 0.654 4.768 4.120 -0.010 0.000 0.314 28 V C -0.676 175.475 176.094 0.097 0.000 1.099 28 V CA -1.005 61.338 62.300 0.072 0.000 0.989 28 V CB 2.056 33.938 31.823 0.098 0.000 1.040 28 V HN 0.857 nan 8.190 nan 0.000 0.434 29 R N 2.602 123.149 120.500 0.079 0.000 2.371 29 R HA 0.588 4.922 4.340 -0.010 0.000 0.312 29 R C -2.895 173.463 176.300 0.097 0.000 0.980 29 R CA -1.772 54.378 56.100 0.083 0.000 0.867 29 R CB 2.015 32.337 30.300 0.037 0.000 1.163 29 R HN 0.637 nan 8.270 nan 0.000 0.492 30 P HA 0.062 nan 4.420 nan 0.000 0.271 30 P C -0.791 176.549 177.300 0.068 0.000 1.218 30 P CA -0.193 62.968 63.100 0.103 0.000 0.780 30 P CB 0.742 32.504 31.700 0.104 0.000 0.901 31 K N 3.718 124.148 120.400 0.051 0.000 2.230 31 K HA 0.060 4.374 4.320 -0.010 0.000 0.253 31 K C -1.510 175.105 176.600 0.024 0.000 1.008 31 K CA -1.061 55.247 56.287 0.035 0.000 0.910 31 K CB -0.517 32.004 32.500 0.035 0.000 0.994 31 K HN 0.297 nan 8.250 nan 0.000 0.495 32 P HA -0.214 nan 4.420 nan 0.000 0.215 32 P C 1.172 178.468 177.300 -0.006 0.000 1.163 32 P CA 1.395 64.500 63.100 0.008 0.000 0.894 32 P CB 0.130 31.834 31.700 0.007 0.000 0.791 33 L N -1.764 119.453 121.223 -0.009 0.000 2.012 33 L HA -0.203 4.131 4.340 -0.010 0.000 0.210 33 L C 2.407 179.239 176.870 -0.063 0.000 1.073 33 L CA 1.246 56.067 54.840 -0.031 0.000 0.748 33 L CB -0.956 41.090 42.059 -0.021 0.000 0.891 33 L HN 0.023 nan 8.230 nan 0.000 0.431 34 L N -0.539 120.655 121.223 -0.047 0.000 2.093 34 L HA -0.192 4.142 4.340 -0.010 0.000 0.208 34 L C 2.252 179.065 176.870 -0.095 0.000 1.085 34 L CA 1.440 56.233 54.840 -0.080 0.000 0.755 34 L CB -0.449 41.598 42.059 -0.021 0.000 0.904 34 L HN 0.108 nan 8.230 nan 0.000 0.435 35 L N -0.106 121.091 121.223 -0.043 0.000 2.046 35 L HA -0.225 4.109 4.340 -0.010 0.000 0.208 35 L C 2.593 179.426 176.870 -0.061 0.000 1.077 35 L CA 2.000 56.822 54.840 -0.030 0.000 0.747 35 L CB -0.807 41.268 42.059 0.027 0.000 0.896 35 L HN 0.360 nan 8.230 nan 0.000 0.432 36 K N -0.590 119.777 120.400 -0.055 0.000 2.032 36 K HA -0.249 4.065 4.320 -0.010 0.000 0.209 36 K C 2.262 178.812 176.600 -0.083 0.000 1.048 36 K CA 2.148 58.404 56.287 -0.052 0.000 0.927 36 K CB -0.429 32.046 32.500 -0.041 0.000 0.712 36 K HN 0.423 nan 8.250 nan 0.000 0.441 37 L N 1.257 122.390 121.223 -0.150 0.000 1.990 37 L HA -0.234 4.100 4.340 -0.010 0.000 0.213 37 L C 2.277 179.040 176.870 -0.178 0.000 1.072 37 L CA 1.402 56.093 54.840 -0.249 0.000 0.755 37 L CB -0.249 41.536 42.059 -0.457 0.000 0.889 37 L HN 0.265 nan 8.230 nan 0.000 0.432 38 L N -0.483 120.609 121.223 -0.219 0.000 2.046 38 L HA -0.264 4.070 4.340 -0.010 0.000 0.208 38 L C 2.691 179.370 176.870 -0.318 0.000 1.077 38 L CA 1.599 56.251 54.840 -0.313 0.000 0.747 38 L CB -0.568 41.191 42.059 -0.500 0.000 0.896 38 L HN 0.277 nan 8.230 nan 0.000 0.432 39 K N -0.087 120.195 120.400 -0.196 0.000 2.097 39 K HA -0.139 4.175 4.320 -0.010 0.000 0.205 39 K C 2.259 178.832 176.600 -0.044 0.000 1.050 39 K CA 1.593 57.811 56.287 -0.115 0.000 0.938 39 K CB -0.151 32.320 32.500 -0.048 0.000 0.718 39 K HN 0.359 nan 8.250 nan 0.000 0.442 40 S N 0.679 116.375 115.700 -0.007 0.000 2.469 40 S HA -0.078 4.386 4.470 -0.010 0.000 0.238 40 S C 1.577 176.225 174.600 0.080 0.000 0.998 40 S CA 1.036 59.267 58.200 0.052 0.000 0.957 40 S CB -0.383 62.876 63.200 0.099 0.000 0.764 40 S HN 0.157 nan 8.310 nan 0.000 0.514 41 V N -2.997 116.966 119.914 0.082 0.000 3.043 41 V HA 0.810 4.924 4.120 -0.010 0.000 0.357 41 V C 1.216 177.413 176.094 0.171 0.000 1.372 41 V CA -0.073 62.308 62.300 0.136 0.000 1.214 41 V CB -0.787 31.166 31.823 0.217 0.000 1.224 41 V HN 0.638 nan 8.190 nan 0.000 0.507 42 G N -0.068 108.777 108.800 0.074 0.000 2.259 42 G HA2 -0.068 3.886 3.960 -0.010 0.000 0.217 42 G HA3 -0.068 3.886 3.960 -0.010 0.000 0.217 42 G C 0.621 175.562 174.900 0.069 0.000 1.001 42 G CA -0.011 45.168 45.100 0.132 0.000 0.627 42 G HN 1.710 nan 8.290 nan 0.000 0.501 43 A N -0.146 122.499 122.820 -0.293 0.000 2.531 43 A HA 0.573 4.887 4.320 -0.010 0.000 0.236 43 A C 1.086 178.663 177.584 -0.012 0.000 1.062 43 A CA 1.948 53.781 52.037 -0.340 0.000 0.760 43 A CB 0.744 19.160 19.000 -0.972 0.000 0.995 43 A HN 0.590 nan 8.150 nan 0.000 0.501 44 Q N 0.600 120.468 119.800 0.112 0.000 2.471 44 Q HA 0.167 4.501 4.340 -0.010 0.000 0.259 44 Q C 0.470 176.499 176.000 0.048 0.000 0.850 44 Q CA 0.948 56.794 55.803 0.072 0.000 0.981 44 Q CB 0.018 28.787 28.738 0.051 0.000 1.180 44 Q HN 0.800 nan 8.270 nan 0.000 0.571 45 K N 1.320 121.713 120.400 -0.012 0.000 2.218 45 K HA -0.074 4.240 4.320 -0.010 0.000 0.250 45 K C 0.258 176.752 176.600 -0.177 0.000 1.024 45 K CA 0.983 57.167 56.287 -0.172 0.000 0.842 45 K CB 0.208 32.486 32.500 -0.369 0.000 1.041 45 K HN 0.227 nan 8.250 nan 0.000 0.522 46 D N -1.424 118.850 120.400 -0.211 0.000 2.407 46 D HA -0.031 4.603 4.640 -0.010 0.000 0.208 46 D C 0.033 176.225 176.300 -0.180 0.000 1.083 46 D CA -0.014 53.924 54.000 -0.103 0.000 0.844 46 D CB 0.093 40.872 40.800 -0.035 0.000 0.967 46 D HN 0.482 nan 8.370 nan 0.000 0.506 47 T N -2.413 111.872 114.554 -0.449 0.000 2.893 47 T HA 0.670 5.014 4.350 -0.010 0.000 0.291 47 T C -1.048 173.265 174.700 -0.647 0.000 1.028 47 T CA -0.738 61.159 62.100 -0.339 0.000 0.995 47 T CB 1.806 70.581 68.868 -0.155 0.000 1.051 47 T HN -0.007 nan 8.240 nan 0.000 0.470 48 Y N -0.245 120.086 120.300 0.052 0.000 2.615 48 Y HA 0.607 5.150 4.550 -0.010 0.000 0.341 48 Y C 0.870 176.814 175.900 0.074 0.000 1.089 48 Y CA -1.188 56.960 58.100 0.080 0.000 1.049 48 Y CB 1.752 40.284 38.460 0.121 0.000 1.296 48 Y HN 0.988 nan 8.280 nan 0.000 0.470 49 T N -1.597 113.103 114.554 0.243 0.000 2.849 49 T HA 0.131 4.475 4.350 -0.010 0.000 0.284 49 T C 1.071 175.888 174.700 0.195 0.000 1.004 49 T CA -0.717 61.483 62.100 0.167 0.000 1.021 49 T CB 0.677 69.615 68.868 0.116 0.000 1.013 49 T HN 0.653 nan 8.240 nan 0.000 0.527 50 M N 0.343 120.039 119.600 0.159 0.000 2.279 50 M HA -0.023 4.451 4.480 -0.010 0.000 0.264 50 M C 2.174 178.581 176.300 0.178 0.000 1.062 50 M CA 1.547 56.959 55.300 0.186 0.000 1.099 50 M CB -1.085 31.632 32.600 0.195 0.000 1.394 50 M HN 0.839 nan 8.290 nan 0.000 0.426 51 K N 0.109 120.595 120.400 0.142 0.000 2.148 51 K HA -0.158 4.156 4.320 -0.010 0.000 0.204 51 K C 1.638 178.316 176.600 0.130 0.000 1.050 51 K CA 1.217 57.575 56.287 0.118 0.000 0.942 51 K CB 0.191 32.735 32.500 0.073 0.000 0.724 51 K HN 0.362 nan 8.250 nan 0.000 0.446 52 E N -0.292 120.004 120.200 0.161 0.000 2.076 52 E HA -0.102 4.242 4.350 -0.010 0.000 0.190 52 E C 1.910 178.668 176.600 0.263 0.000 0.979 52 E CA 0.765 57.283 56.400 0.197 0.000 0.807 52 E CB 0.241 30.147 29.700 0.342 0.000 0.761 52 E HN 0.025 nan 8.360 nan 0.000 0.454 53 V N 1.620 121.658 119.914 0.207 0.000 2.255 53 V HA -0.295 3.819 4.120 -0.010 0.000 0.247 53 V C 2.308 178.487 176.094 0.142 0.000 1.051 53 V CA 1.631 64.010 62.300 0.132 0.000 1.018 53 V CB -0.486 31.407 31.823 0.117 0.000 0.641 53 V HN 0.281 nan 8.190 nan 0.000 0.445 54 L N -1.291 120.013 121.223 0.134 0.000 2.046 54 L HA -0.195 4.139 4.340 -0.010 0.000 0.208 54 L C 2.384 179.309 176.870 0.091 0.000 1.077 54 L CA 1.927 56.821 54.840 0.091 0.000 0.747 54 L CB -0.693 41.408 42.059 0.071 0.000 0.896 54 L HN 0.359 nan 8.230 nan 0.000 0.432 55 F N 0.032 119.953 119.950 -0.048 0.000 2.069 55 F HA -0.315 4.206 4.527 -0.010 0.000 0.298 55 F C 2.403 178.129 175.800 -0.124 0.000 1.113 55 F CA 1.690 59.609 58.000 -0.135 0.000 1.214 55 F CB -0.393 38.446 39.000 -0.268 0.000 0.978 55 F HN -0.082 nan 8.300 nan 0.000 0.474 56 Y N -0.232 120.131 120.300 0.105 0.000 2.145 56 Y HA -0.194 4.349 4.550 -0.012 0.000 0.286 56 Y C 2.268 178.126 175.900 -0.070 0.000 1.145 56 Y CA 1.461 59.548 58.100 -0.022 0.000 1.148 56 Y CB -1.221 37.234 38.460 -0.009 0.000 0.981 56 Y HN 0.158 nan 8.280 nan 0.000 0.507 57 L N 0.111 121.400 121.223 0.109 0.000 2.043 57 L HA -0.161 4.173 4.340 -0.010 0.000 0.212 57 L C 2.332 179.238 176.870 0.059 0.000 1.075 57 L CA 2.303 57.167 54.840 0.040 0.000 0.752 57 L CB -1.209 40.861 42.059 0.018 0.000 0.891 57 L HN 0.231 nan 8.230 nan 0.000 0.432 58 G N -1.976 106.814 108.800 -0.018 0.000 2.421 58 G HA2 -0.187 3.767 3.960 -0.010 0.000 0.217 58 G HA3 -0.187 3.767 3.960 -0.010 0.000 0.217 58 G C 1.396 176.238 174.900 -0.096 0.000 1.143 58 G CA 0.317 45.387 45.100 -0.050 0.000 0.784 58 G HN 0.435 nan 8.290 nan 0.000 0.541 59 Q N -0.413 119.262 119.800 -0.208 0.000 2.084 59 Q HA -0.126 4.208 4.340 -0.010 0.000 0.202 59 Q C 2.148 178.137 176.000 -0.017 0.000 0.978 59 Q CA 1.108 56.797 55.803 -0.190 0.000 0.844 59 Q CB -0.458 28.092 28.738 -0.314 0.000 0.898 59 Q HN 0.666 nan 8.270 nan 0.000 0.426 60 Y N 1.425 121.687 120.300 -0.062 0.000 2.097 60 Y HA -0.241 4.303 4.550 -0.009 0.000 0.282 60 Y C 2.165 178.050 175.900 -0.025 0.000 1.152 60 Y CA 1.594 59.673 58.100 -0.035 0.000 1.136 60 Y CB -0.345 38.091 38.460 -0.041 0.000 0.975 60 Y HN -0.010 nan 8.280 nan 0.000 0.498 61 I N 0.087 120.776 120.570 0.199 0.000 2.151 61 I HA -0.397 3.767 4.170 -0.010 0.000 0.243 61 I C 2.711 178.872 176.117 0.073 0.000 1.080 61 I CA 2.122 63.495 61.300 0.121 0.000 1.339 61 I CB -0.448 37.654 38.000 0.170 0.000 1.039 61 I HN 0.430 nan 8.210 nan 0.000 0.409 62 M N 0.793 120.433 119.600 0.068 0.000 2.132 62 M HA -0.185 4.289 4.480 -0.010 0.000 0.263 62 M C 2.483 178.800 176.300 0.029 0.000 1.065 62 M CA 2.402 57.773 55.300 0.118 0.000 1.122 62 M CB -0.289 32.325 32.600 0.024 0.000 1.365 62 M HN 0.374 nan 8.290 nan 0.000 0.411 63 T N -1.367 113.148 114.554 -0.065 0.000 2.737 63 T HA -0.093 4.251 4.350 -0.010 0.000 0.265 63 T C 1.715 176.324 174.700 -0.152 0.000 1.038 63 T CA 1.293 63.334 62.100 -0.097 0.000 1.144 63 T CB -0.479 68.323 68.868 -0.109 0.000 0.866 63 T HN 0.460 nan 8.240 nan 0.000 0.434 64 K N 0.684 120.931 120.400 -0.254 0.000 2.366 64 K HA 0.181 4.495 4.320 -0.010 0.000 0.198 64 K C 0.244 176.705 176.600 -0.232 0.000 1.044 64 K CA -0.011 56.109 56.287 -0.278 0.000 0.973 64 K CB 0.025 32.256 32.500 -0.448 0.000 0.767 64 K HN 0.277 nan 8.250 nan 0.000 0.475 65 R N 0.384 120.748 120.500 -0.227 0.000 3.246 65 R HA -0.145 4.189 4.340 -0.010 0.000 0.260 65 R C 0.422 176.425 176.300 -0.495 0.000 1.034 65 R CA -0.054 55.774 56.100 -0.453 0.000 0.691 65 R CB -2.144 27.912 30.300 -0.407 0.000 1.186 65 R HN 0.198 nan 8.270 nan 0.000 0.416 66 L N 0.221 121.273 121.223 -0.285 0.000 2.492 66 L HA 0.030 4.364 4.340 -0.010 0.000 0.223 66 L C 1.076 177.847 176.870 -0.165 0.000 1.132 66 L CA 0.201 54.949 54.840 -0.152 0.000 0.850 66 L CB -0.226 41.813 42.059 -0.032 0.000 0.966 66 L HN 0.300 nan 8.230 nan 0.000 0.454 67 Y N -1.737 118.482 120.300 -0.136 0.000 2.299 67 Y HA 0.322 4.866 4.550 -0.010 0.000 0.335 67 Y C 0.297 176.093 175.900 -0.174 0.000 1.287 67 Y CA -1.844 56.117 58.100 -0.232 0.000 1.424 67 Y CB -0.004 38.338 38.460 -0.196 0.000 1.326 67 Y HN -0.148 nan 8.280 nan 0.000 0.567 68 D N 1.617 121.955 120.400 -0.102 0.000 2.343 68 D HA 0.008 4.642 4.640 -0.010 0.000 0.255 68 D C 0.823 177.200 176.300 0.127 0.000 1.187 68 D CA 0.008 54.011 54.000 0.006 0.000 0.875 68 D CB 1.118 41.851 40.800 -0.112 0.000 1.136 68 D HN 0.803 nan 8.370 nan 0.000 0.469 69 E N 3.335 123.598 120.200 0.104 0.000 2.147 69 E HA -0.223 4.121 4.350 -0.010 0.000 0.199 69 E C 1.167 177.823 176.600 0.093 0.000 1.005 69 E CA 1.707 58.186 56.400 0.131 0.000 0.810 69 E CB 0.232 29.965 29.700 0.055 0.000 0.736 69 E HN 0.507 nan 8.360 nan 0.000 0.460 70 K N -0.995 119.439 120.400 0.057 0.000 2.356 70 K HA 0.117 4.431 4.320 -0.010 0.000 0.195 70 K C 0.035 176.640 176.600 0.010 0.000 1.037 70 K CA 0.269 56.577 56.287 0.034 0.000 1.014 70 K CB 0.617 33.136 32.500 0.032 0.000 0.815 70 K HN -0.002 nan 8.250 nan 0.000 0.507 71 Q N 0.952 120.731 119.800 -0.035 0.000 3.255 71 Q HA 0.156 4.490 4.340 -0.010 0.000 0.231 71 Q C -0.121 175.718 176.000 -0.269 0.000 0.935 71 Q CA 0.013 55.728 55.803 -0.147 0.000 0.714 71 Q CB 1.631 30.244 28.738 -0.208 0.000 1.345 71 Q HN 0.195 nan 8.270 nan 0.000 0.463 72 Q N -0.196 119.526 119.800 -0.130 0.000 2.369 72 Q HA -0.141 4.193 4.340 -0.010 0.000 0.206 72 Q C 1.101 176.991 176.000 -0.183 0.000 0.963 72 Q CA 1.345 57.071 55.803 -0.129 0.000 0.894 72 Q CB 0.049 28.689 28.738 -0.163 0.000 0.965 72 Q HN 0.712 nan 8.270 nan 0.000 0.475 73 H N -1.367 117.630 119.070 -0.122 0.000 2.547 73 H HA 0.170 4.720 4.556 -0.010 0.000 0.272 73 H C 0.470 175.687 175.328 -0.185 0.000 0.989 73 H CA 0.001 55.975 56.048 -0.124 0.000 1.214 73 H CB -0.089 29.630 29.762 -0.072 0.000 1.389 73 H HN 0.038 nan 8.280 nan 0.000 0.577 74 I N 1.951 122.155 120.570 -0.610 0.000 2.365 74 I HA 0.186 4.350 4.170 -0.010 0.000 0.291 74 I C -0.535 175.186 176.117 -0.659 0.000 1.004 74 I CA -0.940 59.994 61.300 -0.610 0.000 1.311 74 I CB 1.823 39.410 38.000 -0.687 0.000 1.401 74 I HN 0.020 nan 8.210 nan 0.000 0.491 75 V N 6.947 126.399 119.914 -0.771 0.000 2.459 75 V HA 0.270 4.384 4.120 -0.010 0.000 0.295 75 V C -0.938 174.806 176.094 -0.583 0.000 1.029 75 V CA -0.633 61.250 62.300 -0.695 0.000 0.874 75 V CB 1.293 32.522 31.823 -0.990 0.000 0.985 75 V HN 0.373 nan 8.190 nan 0.000 0.438 76 Y N 3.436 123.646 120.300 -0.151 0.000 2.491 76 Y HA 0.366 4.910 4.550 -0.010 0.000 0.334 76 Y C 0.936 176.821 175.900 -0.025 0.000 0.969 76 Y CA -1.290 56.765 58.100 -0.074 0.000 1.241 76 Y CB 1.080 39.497 38.460 -0.071 0.000 1.105 76 Y HN 0.793 nan 8.280 nan 0.000 0.503 77 C N -1.220 118.186 119.300 0.178 0.000 2.760 77 C HA 0.398 4.852 4.460 -0.010 0.000 0.293 77 C C 0.957 176.032 174.990 0.142 0.000 1.383 77 C CA -0.880 58.237 59.018 0.165 0.000 1.771 77 C CB -1.281 26.597 27.740 0.230 0.000 2.353 77 C HN 0.712 nan 8.230 nan 0.000 0.578 78 S N 2.520 118.297 115.700 0.127 0.000 2.558 78 S HA 0.154 4.618 4.470 -0.010 0.000 0.291 78 S C 0.773 175.408 174.600 0.058 0.000 1.306 78 S CA 0.616 58.866 58.200 0.083 0.000 1.056 78 S CB -0.215 63.017 63.200 0.053 0.000 0.836 78 S HN 0.910 nan 8.310 nan 0.000 0.504 79 N N 1.950 120.678 118.700 0.048 0.000 2.756 79 N HA -0.197 4.537 4.740 -0.010 0.000 0.248 79 N C -1.248 174.286 175.510 0.039 0.000 1.062 79 N CA 1.521 54.591 53.050 0.033 0.000 0.696 79 N CB -1.262 37.236 38.487 0.017 0.000 0.946 79 N HN 0.826 nan 8.380 nan 0.000 0.548 80 D N -1.598 118.834 120.400 0.052 0.000 2.717 80 D HA 0.267 4.901 4.640 -0.010 0.000 0.223 80 D C 0.894 177.227 176.300 0.055 0.000 1.240 80 D CA -0.596 53.447 54.000 0.071 0.000 0.801 80 D CB 0.373 41.234 40.800 0.102 0.000 1.556 80 D HN -0.056 nan 8.370 nan 0.000 0.462 81 L N 3.141 124.396 121.223 0.053 0.000 2.103 81 L HA -0.085 4.249 4.340 -0.010 0.000 0.215 81 L C 1.609 178.415 176.870 -0.106 0.000 1.080 81 L CA 1.892 56.721 54.840 -0.020 0.000 0.764 81 L CB -0.776 41.263 42.059 -0.033 0.000 0.890 81 L HN 0.710 nan 8.230 nan 0.000 0.435 82 L N -0.345 120.805 121.223 -0.122 0.000 2.093 82 L HA 0.049 4.383 4.340 -0.010 0.000 0.208 82 L C 2.320 179.097 176.870 -0.156 0.000 1.085 82 L CA 1.998 56.667 54.840 -0.283 0.000 0.755 82 L CB -1.447 40.495 42.059 -0.194 0.000 0.904 82 L HN 0.292 nan 8.230 nan 0.000 0.435 83 G N -1.127 107.679 108.800 0.010 0.000 2.408 83 G HA2 -0.247 3.707 3.960 -0.010 0.000 0.217 83 G HA3 -0.247 3.707 3.960 -0.010 0.000 0.217 83 G C 1.255 176.197 174.900 0.070 0.000 1.150 83 G CA 0.782 45.933 45.100 0.085 0.000 0.776 83 G HN 0.410 nan 8.290 nan 0.000 0.542 84 D N 0.476 120.894 120.400 0.030 0.000 2.117 84 D HA -0.117 4.517 4.640 -0.010 0.000 0.197 84 D C 2.690 179.012 176.300 0.037 0.000 0.987 84 D CA 1.153 55.170 54.000 0.028 0.000 0.829 84 D CB -0.309 40.497 40.800 0.010 0.000 0.961 84 D HN 0.482 nan 8.370 nan 0.000 0.460 85 L N -2.254 118.978 121.223 0.015 0.000 2.162 85 L HA 0.048 4.382 4.340 -0.010 0.000 0.205 85 L C 2.003 179.004 176.870 0.219 0.000 1.086 85 L CA 0.973 55.850 54.840 0.061 0.000 0.778 85 L CB -0.509 41.544 42.059 -0.009 0.000 0.928 85 L HN -0.213 nan 8.230 nan 0.000 0.446 86 F N 2.004 121.913 119.950 -0.068 0.000 2.367 86 F HA 0.276 4.796 4.527 -0.011 0.000 0.298 86 F C 2.128 177.893 175.800 -0.057 0.000 1.094 86 F CA 0.495 58.435 58.000 -0.100 0.000 1.409 86 F CB -0.740 38.158 39.000 -0.170 0.000 1.064 86 F HN 0.395 nan 8.300 nan 0.000 0.528 87 G N 0.436 109.336 108.800 0.167 0.000 2.136 87 G HA2 -0.141 3.813 3.960 -0.010 0.000 0.242 87 G HA3 -0.141 3.813 3.960 -0.010 0.000 0.242 87 G C -0.044 174.915 174.900 0.097 0.000 0.989 87 G CA 0.339 45.497 45.100 0.095 0.000 0.682 87 G HN 0.711 nan 8.290 nan 0.000 0.522 88 V N -3.810 116.192 119.914 0.146 0.000 3.049 88 V HA 0.924 5.038 4.120 -0.010 0.000 0.309 88 V C -2.121 174.094 176.094 0.202 0.000 1.148 88 V CA -1.325 61.069 62.300 0.156 0.000 0.990 88 V CB 2.297 34.224 31.823 0.173 0.000 1.039 88 V HN 0.016 nan 8.190 nan 0.000 0.430 89 P HA 0.257 nan 4.420 nan 0.000 0.268 89 P C 0.115 177.551 177.300 0.226 0.000 1.329 89 P CA 0.477 63.683 63.100 0.177 0.000 0.899 89 P CB 0.438 32.208 31.700 0.117 0.000 1.378 90 S N -0.116 115.745 115.700 0.269 0.000 2.565 90 S HA 0.790 5.254 4.470 -0.010 0.000 0.269 90 S C -1.013 173.796 174.600 0.349 0.000 1.153 90 S CA -0.737 57.608 58.200 0.243 0.000 0.835 90 S CB 1.359 64.700 63.200 0.235 0.000 1.122 90 S HN 0.117 nan 8.310 nan 0.000 0.462 91 F N -1.814 118.175 119.950 0.065 0.000 2.900 91 F HA 0.838 5.360 4.527 -0.009 0.000 0.321 91 F C -1.034 174.783 175.800 0.029 0.000 1.160 91 F CA -0.654 57.381 58.000 0.058 0.000 0.890 91 F CB 0.928 39.983 39.000 0.090 0.000 1.334 91 F HN 0.824 nan 8.300 nan 0.000 0.459 92 S N 0.330 116.152 115.700 0.203 0.000 2.500 92 S HA 0.524 4.988 4.470 -0.010 0.000 0.301 92 S C 0.416 175.170 174.600 0.257 0.000 1.092 92 S CA -0.108 58.154 58.200 0.104 0.000 1.030 92 S CB 1.648 64.959 63.200 0.185 0.000 1.031 92 S HN 1.773 nan 8.310 nan 0.000 0.483 93 V N 3.204 123.227 119.914 0.182 0.000 3.241 93 V HA 0.119 4.233 4.120 -0.010 0.000 0.269 93 V C 1.481 177.730 176.094 0.258 0.000 1.151 93 V CA 1.282 63.727 62.300 0.242 0.000 1.158 93 V CB -1.001 30.913 31.823 0.151 0.000 0.764 93 V HN 0.825 nan 8.190 nan 0.000 0.508 94 K N 0.534 121.039 120.400 0.175 0.000 2.459 94 K HA 0.133 4.447 4.320 -0.010 0.000 0.193 94 K C 0.703 177.325 176.600 0.036 0.000 1.030 94 K CA 0.479 56.795 56.287 0.048 0.000 1.026 94 K CB 0.058 32.516 32.500 -0.069 0.000 0.809 94 K HN 0.607 nan 8.250 nan 0.000 0.504 95 E N 0.840 121.132 120.200 0.154 0.000 2.127 95 E HA 0.057 4.401 4.350 -0.010 0.000 0.262 95 E C 0.020 176.716 176.600 0.161 0.000 1.144 95 E CA -0.153 56.312 56.400 0.109 0.000 1.144 95 E CB 0.178 29.946 29.700 0.114 0.000 1.297 95 E HN 0.375 nan 8.360 nan 0.000 0.469 96 H N 0.806 119.893 119.070 0.028 0.000 2.319 96 H HA -0.168 4.382 4.556 -0.010 0.000 0.299 96 H C 2.303 177.668 175.328 0.062 0.000 1.092 96 H CA 0.974 57.048 56.048 0.043 0.000 1.302 96 H CB 0.288 30.140 29.762 0.149 0.000 1.373 96 H HN 0.221 nan 8.280 nan 0.000 0.497 97 R N 1.236 121.842 120.500 0.176 0.000 2.073 97 R HA -0.126 4.208 4.340 -0.010 0.000 0.234 97 R C 2.121 178.390 176.300 -0.051 0.000 1.134 97 R CA 1.334 57.476 56.100 0.071 0.000 0.952 97 R CB 0.156 30.470 30.300 0.023 0.000 0.850 97 R HN 0.174 nan 8.270 nan 0.000 0.433 98 K N 0.415 120.773 120.400 -0.071 0.000 2.057 98 K HA -0.153 4.161 4.320 -0.010 0.000 0.207 98 K C 2.152 178.562 176.600 -0.316 0.000 1.049 98 K CA 1.401 57.590 56.287 -0.162 0.000 0.931 98 K CB -0.327 32.108 32.500 -0.108 0.000 0.714 98 K HN 0.319 nan 8.250 nan 0.000 0.440 99 I N 0.086 120.467 120.570 -0.316 0.000 2.226 99 I HA -0.299 3.865 4.170 -0.010 0.000 0.245 99 I C 2.199 177.982 176.117 -0.557 0.000 1.100 99 I CA 1.352 62.334 61.300 -0.530 0.000 1.374 99 I CB -0.368 37.395 38.000 -0.395 0.000 1.057 99 I HN 0.046 nan 8.210 nan 0.000 0.413 100 Y N 0.892 121.014 120.300 -0.297 0.000 2.181 100 Y HA -0.240 4.306 4.550 -0.006 0.000 0.288 100 Y C 2.869 178.381 175.900 -0.646 0.000 1.146 100 Y CA 1.737 59.608 58.100 -0.381 0.000 1.164 100 Y CB -1.215 37.039 38.460 -0.344 0.000 0.982 100 Y HN 0.135 nan 8.280 nan 0.000 0.515 101 T N -0.022 114.249 114.554 -0.471 0.000 2.777 101 T HA -0.206 4.138 4.350 -0.010 0.000 0.266 101 T C 1.932 176.439 174.700 -0.322 0.000 1.040 101 T CA 1.695 63.520 62.100 -0.459 0.000 1.141 101 T CB -0.367 68.328 68.868 -0.289 0.000 0.868 101 T HN 0.293 nan 8.240 nan 0.000 0.444 102 M N 0.190 119.522 119.600 -0.447 0.000 2.213 102 M HA 0.033 4.507 4.480 -0.010 0.000 0.263 102 M C 2.095 178.174 176.300 -0.369 0.000 1.062 102 M CA 1.403 56.370 55.300 -0.555 0.000 1.105 102 M CB -0.604 31.290 32.600 -1.176 0.000 1.385 102 M HN 0.224 nan 8.290 nan 0.000 0.417 103 I N -1.090 119.315 120.570 -0.276 0.000 2.193 103 I HA -0.264 3.900 4.170 -0.010 0.000 0.240 103 I C 2.287 178.513 176.117 0.182 0.000 1.084 103 I CA 1.045 62.354 61.300 0.016 0.000 1.365 103 I CB -0.486 37.551 38.000 0.061 0.000 1.064 103 I HN 0.125 nan 8.210 nan 0.000 0.410 104 Y N 1.433 121.742 120.300 0.014 0.000 2.139 104 Y HA -0.291 4.257 4.550 -0.003 0.000 0.282 104 Y C 2.687 178.592 175.900 0.009 0.000 1.179 104 Y CA 1.300 59.414 58.100 0.024 0.000 1.161 104 Y CB -1.004 37.465 38.460 0.015 0.000 0.970 104 Y HN 0.129 nan 8.280 nan 0.000 0.511 105 R N -0.217 120.387 120.500 0.174 0.000 2.241 105 R HA -0.094 4.240 4.340 -0.010 0.000 0.224 105 R C 0.988 177.334 176.300 0.076 0.000 1.101 105 R CA 0.971 57.125 56.100 0.089 0.000 0.995 105 R CB -0.131 30.187 30.300 0.030 0.000 0.870 105 R HN 0.337 nan 8.270 nan 0.000 0.463 106 N N -0.068 118.688 118.700 0.092 0.000 2.238 106 N HA 0.129 4.863 4.740 -0.010 0.000 0.222 106 N C -0.222 175.338 175.510 0.084 0.000 1.133 106 N CA 0.183 53.285 53.050 0.087 0.000 0.854 106 N CB 0.799 39.353 38.487 0.112 0.000 1.041 106 N HN 0.102 nan 8.380 nan 0.000 0.510 107 L N 0.000 121.274 121.223 0.086 0.000 2.949 107 L HA 0.000 4.334 4.340 -0.010 0.000 0.249 107 L CA 0.000 54.882 54.840 0.070 0.000 0.813 107 L CB 0.000 42.099 42.059 0.067 0.000 0.961 107 L HN 0.000 nan 8.230 nan 0.000 0.502