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 2zyz_1_A DATA FIRST_RESID 1 DATA SEQUENCE MDVLQEQVFK DLKSRGFKII EQLDDKIFIA EKKERYLFYV MVEGVEVTIQ DATA SEQUENCE TLLSVINMGE TLSMPVVLAL VSNDGTVTYY YVRKIRLPRN IYA 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.305 176.300 0.008 0.000 1.140 1 M CA 0.000 55.306 55.300 0.011 0.000 0.988 1 M CB 0.000 32.609 32.600 0.015 0.000 1.302 2 D N 2.124 122.531 120.400 0.012 0.000 2.454 2 D HA 0.334 4.775 4.640 -0.332 0.000 0.247 2 D C 0.245 176.539 176.300 -0.010 0.000 1.129 2 D CA -0.009 53.990 54.000 -0.000 0.000 0.877 2 D CB 2.291 43.090 40.800 -0.002 0.000 1.082 2 D HN 0.096 nan 8.370 nan 0.000 0.537 3 V N 4.962 124.867 119.914 -0.015 0.000 2.626 3 V HA -0.142 3.778 4.120 -0.332 0.000 0.252 3 V C 2.060 178.131 176.094 -0.038 0.000 1.067 3 V CA 1.429 63.717 62.300 -0.019 0.000 1.081 3 V CB -0.198 31.616 31.823 -0.017 0.000 0.686 3 V HN 0.584 nan 8.190 nan 0.000 0.468 4 L N -0.677 120.516 121.223 -0.049 0.000 2.044 4 L HA -0.177 3.963 4.340 -0.332 0.000 0.205 4 L C 2.701 179.507 176.870 -0.107 0.000 1.075 4 L CA 1.832 56.629 54.840 -0.072 0.000 0.747 4 L CB -0.727 41.290 42.059 -0.070 0.000 0.903 4 L HN 0.324 nan 8.230 nan 0.000 0.435 5 Q N -0.126 119.605 119.800 -0.115 0.000 2.124 5 Q HA -0.271 3.869 4.340 -0.332 0.000 0.202 5 Q C 2.029 177.876 176.000 -0.255 0.000 0.977 5 Q CA 1.586 57.269 55.803 -0.199 0.000 0.850 5 Q CB -0.160 28.481 28.738 -0.161 0.000 0.901 5 Q HN 0.348 nan 8.270 nan 0.000 0.429 6 E N 0.805 120.948 120.200 -0.095 0.000 2.204 6 E HA -0.196 3.955 4.350 -0.332 0.000 0.195 6 E C 1.851 178.426 176.600 -0.041 0.000 0.990 6 E CA 1.055 57.454 56.400 -0.001 0.000 0.821 6 E CB 0.099 29.825 29.700 0.042 0.000 0.750 6 E HN 0.206 nan 8.360 nan 0.000 0.477 7 Q N -0.310 119.441 119.800 -0.081 0.000 2.167 7 Q HA -0.067 4.074 4.340 -0.332 0.000 0.202 7 Q C 2.281 178.224 176.000 -0.095 0.000 0.970 7 Q CA 1.127 56.888 55.803 -0.070 0.000 0.855 7 Q CB -0.372 28.322 28.738 -0.074 0.000 0.911 7 Q HN 0.298 nan 8.270 nan 0.000 0.438 8 V N 0.392 120.197 119.914 -0.181 0.000 2.307 8 V HA -0.218 3.703 4.120 -0.332 0.000 0.245 8 V C 2.010 177.997 176.094 -0.179 0.000 1.045 8 V CA 1.568 63.751 62.300 -0.195 0.000 1.024 8 V CB -0.753 30.906 31.823 -0.273 0.000 0.651 8 V HN 0.124 nan 8.190 nan 0.000 0.449 9 F N 0.897 120.748 119.950 -0.166 0.000 2.095 9 F HA -0.155 4.172 4.527 -0.335 0.000 0.298 9 F C 2.378 178.104 175.800 -0.123 0.000 1.104 9 F CA 1.377 59.245 58.000 -0.220 0.000 1.232 9 F CB -0.910 37.938 39.000 -0.254 0.000 0.987 9 F HN 0.089 nan 8.300 nan 0.000 0.475 10 K N -0.174 120.280 120.400 0.089 0.000 2.032 10 K HA -0.231 3.890 4.320 -0.332 0.000 0.209 10 K C 1.821 178.445 176.600 0.040 0.000 1.048 10 K CA 1.861 58.178 56.287 0.050 0.000 0.927 10 K CB -0.544 31.973 32.500 0.029 0.000 0.712 10 K HN 0.197 nan 8.250 nan 0.000 0.441 11 D N 1.052 121.470 120.400 0.029 0.000 2.092 11 D HA -0.141 4.299 4.640 -0.332 0.000 0.193 11 D C 1.880 178.209 176.300 0.049 0.000 0.994 11 D CA 1.152 55.182 54.000 0.049 0.000 0.828 11 D CB -0.040 40.803 40.800 0.071 0.000 0.963 11 D HN 0.047 nan 8.370 nan 0.000 0.450 12 L N -0.085 121.131 121.223 -0.012 0.000 2.083 12 L HA -0.132 4.009 4.340 -0.332 0.000 0.209 12 L C 2.507 179.453 176.870 0.126 0.000 1.083 12 L CA 1.132 55.914 54.840 -0.096 0.000 0.752 12 L CB -0.383 41.451 42.059 -0.374 0.000 0.899 12 L HN 0.038 nan 8.230 nan 0.000 0.433 13 K N -0.041 120.416 120.400 0.095 0.000 2.148 13 K HA -0.127 3.994 4.320 -0.332 0.000 0.204 13 K C 2.293 178.954 176.600 0.101 0.000 1.050 13 K CA 1.547 57.899 56.287 0.108 0.000 0.942 13 K CB -0.195 32.341 32.500 0.059 0.000 0.724 13 K HN 0.369 nan 8.250 nan 0.000 0.446 14 S N 0.851 116.603 115.700 0.086 0.000 2.469 14 S HA -0.093 4.177 4.470 -0.332 0.000 0.238 14 S C 1.450 176.104 174.600 0.089 0.000 0.998 14 S CA 0.672 58.916 58.200 0.073 0.000 0.957 14 S CB -0.038 63.197 63.200 0.058 0.000 0.764 14 S HN 0.233 nan 8.310 nan 0.000 0.514 15 R N 0.185 120.768 120.500 0.138 0.000 2.662 15 R HA 0.351 4.492 4.340 -0.332 0.000 0.396 15 R C 0.961 177.349 176.300 0.146 0.000 1.096 15 R CA 0.265 56.453 56.100 0.146 0.000 1.081 15 R CB 0.500 30.903 30.300 0.171 0.000 1.382 15 R HN 0.501 nan 8.270 nan 0.000 0.580 16 G N 0.873 109.748 108.800 0.126 0.000 2.141 16 G HA2 -0.286 3.474 3.960 -0.332 0.000 0.242 16 G HA3 -0.286 3.474 3.960 -0.332 0.000 0.242 16 G C 0.010 174.921 174.900 0.017 0.000 0.982 16 G CA -0.408 44.720 45.100 0.047 0.000 0.662 16 G HN 0.245 nan 8.290 nan 0.000 0.527 17 F N 0.533 120.513 119.950 0.051 0.000 2.429 17 F HA 0.581 4.896 4.527 -0.355 0.000 0.348 17 F C 0.929 176.766 175.800 0.062 0.000 1.109 17 F CA -0.238 57.809 58.000 0.079 0.000 1.232 17 F CB 0.979 40.027 39.000 0.080 0.000 1.157 17 F HN -0.173 nan 8.300 nan 0.000 0.564 18 K N 3.708 124.246 120.400 0.229 0.000 2.159 18 K HA 0.369 4.489 4.320 -0.332 0.000 0.266 18 K C -0.810 175.903 176.600 0.189 0.000 0.975 18 K CA -0.749 55.630 56.287 0.154 0.000 0.865 18 K CB 0.892 33.449 32.500 0.095 0.000 1.087 18 K HN 0.348 nan 8.250 nan 0.000 0.446 19 I N 6.438 127.067 120.570 0.098 0.000 2.396 19 I HA 0.017 3.987 4.170 -0.332 0.000 0.289 19 I C 1.487 177.657 176.117 0.088 0.000 1.056 19 I CA -0.160 61.192 61.300 0.086 0.000 1.365 19 I CB 0.083 38.002 38.000 -0.136 0.000 1.407 19 I HN 0.457 nan 8.210 nan 0.000 0.509 20 I N 3.796 124.466 120.570 0.166 0.000 2.628 20 I HA 0.151 4.121 4.170 -0.332 0.000 0.255 20 I C 0.840 177.024 176.117 0.112 0.000 1.119 20 I CA 0.905 62.284 61.300 0.131 0.000 1.448 20 I CB -0.130 37.964 38.000 0.157 0.000 1.133 20 I HN 0.663 nan 8.210 nan 0.000 0.438 21 E N 0.455 120.752 120.200 0.160 0.000 2.378 21 E HA 0.247 4.398 4.350 -0.332 0.000 0.283 21 E C -1.313 175.412 176.600 0.210 0.000 0.979 21 E CA -0.416 56.068 56.400 0.140 0.000 0.795 21 E CB 1.525 31.301 29.700 0.128 0.000 1.221 21 E HN 0.090 nan 8.360 nan 0.000 0.428 22 Q N 3.968 123.867 119.800 0.166 0.000 2.314 22 Q HA 0.339 4.479 4.340 -0.332 0.000 0.259 22 Q C 0.656 176.764 176.000 0.180 0.000 0.951 22 Q CA -0.207 55.731 55.803 0.225 0.000 0.909 22 Q CB 1.607 30.442 28.738 0.162 0.000 1.236 22 Q HN 0.576 nan 8.270 nan 0.000 0.444 23 L N 0.766 122.112 121.223 0.205 0.000 2.354 23 L HA 0.222 4.363 4.340 -0.332 0.000 0.212 23 L C 0.251 177.200 176.870 0.132 0.000 1.091 23 L CA 0.772 55.701 54.840 0.148 0.000 0.828 23 L CB 0.374 42.517 42.059 0.139 0.000 0.973 23 L HN 0.634 nan 8.230 nan 0.000 0.461 24 D N -1.972 118.525 120.400 0.161 0.000 2.738 24 D HA 0.083 4.523 4.640 -0.332 0.000 0.308 24 D C -1.473 174.924 176.300 0.161 0.000 1.311 24 D CA -0.599 53.486 54.000 0.141 0.000 0.799 24 D CB 1.613 42.498 40.800 0.143 0.000 1.332 24 D HN -0.260 nan 8.370 nan 0.000 0.441 25 D N 0.503 120.982 120.400 0.132 0.000 2.488 25 D HA 0.055 4.496 4.640 -0.332 0.000 0.238 25 D C 0.473 176.868 176.300 0.159 0.000 1.138 25 D CA 1.160 55.234 54.000 0.125 0.000 0.873 25 D CB 0.415 41.268 40.800 0.087 0.000 1.183 25 D HN 0.431 nan 8.370 nan 0.000 0.458 26 K N 0.353 120.841 120.400 0.147 0.000 3.610 26 K HA -0.198 3.922 4.320 -0.332 0.000 0.283 26 K C -0.121 176.625 176.600 0.243 0.000 1.210 26 K CA 0.925 57.275 56.287 0.104 0.000 1.026 26 K CB -1.265 31.221 32.500 -0.023 0.000 1.295 26 K HN 0.485 nan 8.250 nan 0.000 0.468 27 I N 1.385 122.153 120.570 0.329 0.000 2.436 27 I HA 0.507 4.477 4.170 -0.332 0.000 0.289 27 I C -0.331 176.019 176.117 0.388 0.000 1.010 27 I CA -1.061 60.432 61.300 0.323 0.000 1.098 27 I CB 1.130 39.289 38.000 0.265 0.000 1.266 27 I HN 0.037 nan 8.210 nan 0.000 0.434 28 F N 5.234 125.343 119.950 0.266 0.000 2.668 28 F HA 0.723 5.059 4.527 -0.319 0.000 0.309 28 F C -1.629 174.361 175.800 0.317 0.000 1.117 28 F CA -1.097 57.062 58.000 0.265 0.000 0.951 28 F CB 1.088 40.269 39.000 0.301 0.000 1.323 28 F HN 0.101 nan 8.300 nan 0.000 0.451 29 I N 2.444 123.287 120.570 0.454 0.000 2.392 29 I HA 0.780 4.751 4.170 -0.332 0.000 0.295 29 I C -0.205 176.235 176.117 0.538 0.000 0.985 29 I CA -0.875 60.662 61.300 0.395 0.000 1.221 29 I CB 1.588 39.741 38.000 0.254 0.000 1.366 29 I HN 0.959 nan 8.210 nan 0.000 0.467 30 A N 5.243 128.430 122.820 0.611 0.000 2.556 30 A HA 0.757 4.877 4.320 -0.332 0.000 0.294 30 A C -1.213 176.765 177.584 0.656 0.000 1.091 30 A CA -0.546 51.852 52.037 0.601 0.000 0.704 30 A CB 2.157 21.510 19.000 0.589 0.000 1.300 30 A HN 0.733 nan 8.150 nan 0.000 0.406 31 E N 0.549 121.066 120.200 0.528 0.000 2.272 31 E HA 0.602 4.753 4.350 -0.332 0.000 0.269 31 E C -1.362 175.306 176.600 0.114 0.000 0.877 31 E CA -0.553 56.052 56.400 0.342 0.000 0.755 31 E CB 1.475 31.277 29.700 0.169 0.000 1.192 31 E HN 0.518 nan 8.360 nan 0.000 0.422 32 K N 4.395 124.749 120.400 -0.076 0.000 2.790 32 K HA 0.177 4.297 4.320 -0.332 0.000 0.253 32 K C -0.450 176.062 176.600 -0.146 0.000 1.082 32 K CA -0.223 55.859 56.287 -0.341 0.000 1.067 32 K CB 0.279 32.160 32.500 -1.031 0.000 1.284 32 K HN 0.747 nan 8.250 nan 0.000 0.529 33 K N 0.429 120.773 120.400 -0.093 0.000 3.483 33 K HA -0.245 3.875 4.320 -0.332 0.000 0.288 33 K C -0.874 175.673 176.600 -0.089 0.000 0.894 33 K CA 2.234 58.480 56.287 -0.067 0.000 1.245 33 K CB -0.568 31.904 32.500 -0.046 0.000 1.368 33 K HN 0.833 nan 8.250 nan 0.000 0.477 34 E N -0.494 119.621 120.200 -0.142 0.000 2.401 34 E HA 0.400 4.551 4.350 -0.332 0.000 0.280 34 E C -1.280 175.146 176.600 -0.290 0.000 1.039 34 E CA -1.216 55.038 56.400 -0.242 0.000 0.814 34 E CB 1.349 30.836 29.700 -0.354 0.000 1.275 34 E HN 0.050 nan 8.360 nan 0.000 0.448 35 R N 1.263 121.635 120.500 -0.215 0.000 2.357 35 R HA 0.396 4.537 4.340 -0.332 0.000 0.296 35 R C -0.956 175.228 176.300 -0.194 0.000 1.052 35 R CA -0.291 55.767 56.100 -0.071 0.000 0.988 35 R CB 0.532 30.841 30.300 0.015 0.000 1.025 35 R HN 0.469 nan 8.270 nan 0.000 0.469 36 Y N 1.149 121.542 120.300 0.156 0.000 2.524 36 Y HA 0.351 4.627 4.550 -0.457 0.000 0.344 36 Y C -0.238 175.650 175.900 -0.020 0.000 1.012 36 Y CA -1.235 56.870 58.100 0.008 0.000 1.068 36 Y CB 1.384 39.763 38.460 -0.135 0.000 1.249 36 Y HN 0.331 nan 8.280 nan 0.000 0.468 37 L N 2.958 124.195 121.223 0.024 0.000 2.265 37 L HA 0.526 4.666 4.340 -0.332 0.000 0.289 37 L C -1.612 175.123 176.870 -0.225 0.000 1.033 37 L CA -0.349 54.476 54.840 -0.025 0.000 0.814 37 L CB -0.303 41.754 42.059 -0.004 0.000 1.203 37 L HN 0.426 nan 8.230 nan 0.000 0.423 38 F N 4.980 124.755 119.950 -0.292 0.000 2.422 38 F HA 0.397 4.755 4.527 -0.283 0.000 0.333 38 F C -0.700 174.947 175.800 -0.255 0.000 1.095 38 F CA -0.124 57.607 58.000 -0.448 0.000 1.038 38 F CB 1.320 39.633 39.000 -1.145 0.000 1.156 38 F HN 0.383 nan 8.300 nan 0.000 0.483 39 Y N 3.148 123.410 120.300 -0.065 0.000 2.327 39 Y HA 0.576 4.923 4.550 -0.339 0.000 0.325 39 Y C -1.189 174.728 175.900 0.027 0.000 0.999 39 Y CA -1.410 56.682 58.100 -0.014 0.000 1.195 39 Y CB 1.036 39.488 38.460 -0.013 0.000 1.132 39 Y HN 0.304 nan 8.280 nan 0.000 0.455 40 V N 7.701 127.423 119.914 -0.321 0.000 2.488 40 V HA 0.290 4.210 4.120 -0.332 0.000 0.277 40 V C 0.015 175.823 176.094 -0.477 0.000 1.046 40 V CA -0.063 62.075 62.300 -0.271 0.000 0.986 40 V CB 0.855 32.586 31.823 -0.154 0.000 0.989 40 V HN 0.775 nan 8.190 nan 0.000 0.475 41 M N 5.337 124.757 119.600 -0.300 0.000 2.043 41 M HA 0.412 4.693 4.480 -0.332 0.000 0.322 41 M C -0.875 175.329 176.300 -0.159 0.000 0.962 41 M CA -0.462 54.691 55.300 -0.245 0.000 0.927 41 M CB 1.783 34.289 32.600 -0.157 0.000 1.466 41 M HN 0.365 nan 8.290 nan 0.000 0.412 42 V N 2.542 122.371 119.914 -0.141 0.000 2.546 42 V HA 0.114 4.035 4.120 -0.332 0.000 0.284 42 V C 0.527 176.573 176.094 -0.080 0.000 1.050 42 V CA -0.520 61.717 62.300 -0.105 0.000 0.981 42 V CB 1.356 33.125 31.823 -0.091 0.000 0.990 42 V HN 0.779 nan 8.190 nan 0.000 0.474 43 E N 3.093 123.250 120.200 -0.072 0.000 2.529 43 E HA 0.196 4.346 4.350 -0.332 0.000 0.259 43 E C 1.224 177.796 176.600 -0.047 0.000 0.966 43 E CA 0.989 57.355 56.400 -0.058 0.000 0.937 43 E CB 0.114 29.782 29.700 -0.053 0.000 0.923 43 E HN 1.029 nan 8.360 nan 0.000 0.468 44 G N 2.736 111.512 108.800 -0.040 0.000 2.217 44 G HA2 -0.260 3.501 3.960 -0.332 0.000 0.246 44 G HA3 -0.260 3.501 3.960 -0.332 0.000 0.246 44 G C 0.026 174.910 174.900 -0.027 0.000 0.990 44 G CA 0.091 45.172 45.100 -0.031 0.000 0.627 44 G HN 0.535 nan 8.290 nan 0.000 0.522 45 V N 2.160 122.054 119.914 -0.033 0.000 2.304 45 V HA 0.421 4.342 4.120 -0.332 0.000 0.269 45 V C 0.401 176.485 176.094 -0.018 0.000 1.036 45 V CA -0.642 61.642 62.300 -0.027 0.000 0.840 45 V CB 1.349 33.148 31.823 -0.039 0.000 1.036 45 V HN 0.357 nan 8.190 nan 0.000 0.466 46 E N 2.865 123.062 120.200 -0.004 0.000 2.301 46 E HA 0.522 4.673 4.350 -0.332 0.000 0.275 46 E C -0.495 176.122 176.600 0.028 0.000 1.030 46 E CA -0.264 56.140 56.400 0.007 0.000 0.852 46 E CB 2.278 31.980 29.700 0.005 0.000 1.060 46 E HN 0.620 nan 8.360 nan 0.000 0.401 47 V N -0.357 119.586 119.914 0.049 0.000 2.960 47 V HA 0.538 4.459 4.120 -0.332 0.000 0.315 47 V C 0.230 176.353 176.094 0.048 0.000 1.087 47 V CA -0.963 61.380 62.300 0.072 0.000 0.982 47 V CB 1.477 33.391 31.823 0.150 0.000 1.039 47 V HN 0.788 nan 8.190 nan 0.000 0.437 48 T N 0.383 114.959 114.554 0.037 0.000 2.860 48 T HA 0.283 4.434 4.350 -0.332 0.000 0.299 48 T C 0.991 175.697 174.700 0.010 0.000 1.045 48 T CA 0.482 62.593 62.100 0.019 0.000 1.071 48 T CB 0.885 69.761 68.868 0.012 0.000 0.985 48 T HN 0.944 nan 8.240 nan 0.000 0.537 49 I N 1.357 121.928 120.570 0.002 0.000 2.264 49 I HA -0.149 3.822 4.170 -0.332 0.000 0.248 49 I C 2.353 178.460 176.117 -0.017 0.000 1.111 49 I CA 1.637 62.934 61.300 -0.006 0.000 1.382 49 I CB -0.621 37.376 38.000 -0.006 0.000 1.060 49 I HN 0.711 nan 8.210 nan 0.000 0.418 50 Q N -0.276 119.516 119.800 -0.015 0.000 2.084 50 Q HA -0.154 3.987 4.340 -0.332 0.000 0.202 50 Q C 2.247 178.224 176.000 -0.039 0.000 0.978 50 Q CA 2.462 58.252 55.803 -0.022 0.000 0.844 50 Q CB -0.973 27.757 28.738 -0.013 0.000 0.898 50 Q HN 0.456 nan 8.270 nan 0.000 0.426 51 T N 1.024 115.556 114.554 -0.037 0.000 2.674 51 T HA -0.143 4.008 4.350 -0.332 0.000 0.265 51 T C 1.678 176.286 174.700 -0.154 0.000 1.039 51 T CA 1.221 63.278 62.100 -0.072 0.000 1.150 51 T CB -0.432 68.423 68.868 -0.022 0.000 0.864 51 T HN 0.162 nan 8.240 nan 0.000 0.427 52 L N 1.059 122.211 121.223 -0.119 0.000 2.012 52 L HA -0.028 4.112 4.340 -0.332 0.000 0.210 52 L C 2.177 178.972 176.870 -0.124 0.000 1.073 52 L CA 1.643 56.395 54.840 -0.147 0.000 0.748 52 L CB -0.697 41.332 42.059 -0.051 0.000 0.891 52 L HN 0.273 nan 8.230 nan 0.000 0.431 53 L N -1.333 119.844 121.223 -0.077 0.000 2.131 53 L HA -0.192 3.949 4.340 -0.332 0.000 0.210 53 L C 2.685 179.512 176.870 -0.071 0.000 1.092 53 L CA 1.389 56.193 54.840 -0.060 0.000 0.759 53 L CB -0.774 41.261 42.059 -0.038 0.000 0.903 53 L HN 0.405 nan 8.230 nan 0.000 0.435 54 S N -0.257 115.391 115.700 -0.087 0.000 2.368 54 S HA -0.122 4.149 4.470 -0.332 0.000 0.224 54 S C 1.983 176.520 174.600 -0.104 0.000 1.029 54 S CA 1.129 59.280 58.200 -0.082 0.000 0.988 54 S CB -0.084 63.070 63.200 -0.077 0.000 0.838 54 S HN 0.179 nan 8.310 nan 0.000 0.462 55 V N 2.208 122.016 119.914 -0.176 0.000 2.332 55 V HA -0.166 3.754 4.120 -0.332 0.000 0.248 55 V C 2.305 178.328 176.094 -0.118 0.000 1.055 55 V CA 1.996 64.177 62.300 -0.198 0.000 1.038 55 V CB -0.723 30.857 31.823 -0.406 0.000 0.651 55 V HN 0.510 nan 8.190 nan 0.000 0.450 56 I N 0.519 121.028 120.570 -0.102 0.000 2.226 56 I HA -0.255 3.715 4.170 -0.332 0.000 0.245 56 I C 2.455 178.547 176.117 -0.042 0.000 1.100 56 I CA 2.016 63.282 61.300 -0.057 0.000 1.374 56 I CB -0.537 37.438 38.000 -0.042 0.000 1.057 56 I HN 0.376 nan 8.210 nan 0.000 0.413 57 N N 1.011 119.685 118.700 -0.045 0.000 2.104 57 N HA -0.190 4.350 4.740 -0.332 0.000 0.190 57 N C 1.928 177.421 175.510 -0.028 0.000 1.024 57 N CA 1.560 54.591 53.050 -0.032 0.000 0.853 57 N CB -0.099 38.370 38.487 -0.030 0.000 1.008 57 N HN 0.196 nan 8.380 nan 0.000 0.424 58 M N -0.696 118.884 119.600 -0.034 0.000 2.106 58 M HA -0.110 4.171 4.480 -0.332 0.000 0.259 58 M C 2.199 178.490 176.300 -0.015 0.000 1.068 58 M CA 1.770 57.057 55.300 -0.022 0.000 1.100 58 M CB -0.836 31.750 32.600 -0.024 0.000 1.351 58 M HN 0.325 nan 8.290 nan 0.000 0.404 59 G N 0.130 108.917 108.800 -0.021 0.000 2.459 59 G HA2 -0.233 3.527 3.960 -0.332 0.000 0.217 59 G HA3 -0.233 3.527 3.960 -0.332 0.000 0.217 59 G C 1.311 176.202 174.900 -0.014 0.000 1.183 59 G CA 1.067 46.158 45.100 -0.014 0.000 0.776 59 G HN 0.508 nan 8.290 nan 0.000 0.552 60 E N -0.304 119.886 120.200 -0.017 0.000 2.058 60 E HA -0.117 4.033 4.350 -0.332 0.000 0.194 60 E C 2.826 179.418 176.600 -0.014 0.000 0.997 60 E CA 1.524 57.915 56.400 -0.016 0.000 0.801 60 E CB -0.223 29.467 29.700 -0.016 0.000 0.746 60 E HN 0.359 nan 8.360 nan 0.000 0.450 61 T N 1.319 115.866 114.554 -0.012 0.000 2.652 61 T HA -0.138 4.013 4.350 -0.332 0.000 0.267 61 T C 1.500 176.197 174.700 -0.006 0.000 1.039 61 T CA 0.864 62.959 62.100 -0.008 0.000 1.153 61 T CB -0.110 68.754 68.868 -0.006 0.000 0.863 61 T HN -0.000 nan 8.240 nan 0.000 0.428 62 L N 1.282 122.503 121.223 -0.003 0.000 2.622 62 L HA 0.276 4.416 4.340 -0.332 0.000 0.233 62 L C 1.360 178.226 176.870 -0.007 0.000 1.156 62 L CA 0.512 55.352 54.840 0.001 0.000 0.866 62 L CB -1.481 40.585 42.059 0.011 0.000 0.980 62 L HN 0.297 nan 8.230 nan 0.000 0.448 63 S N 0.219 115.911 115.700 -0.014 0.000 3.711 63 S HA -0.214 4.056 4.470 -0.332 0.000 0.374 63 S C 0.188 174.768 174.600 -0.035 0.000 0.969 63 S CA 0.586 58.772 58.200 -0.024 0.000 1.198 63 S CB -0.899 62.287 63.200 -0.024 0.000 0.903 63 S HN 0.405 nan 8.310 nan 0.000 0.493 64 M N 1.729 121.311 119.600 -0.030 0.000 2.326 64 M HA 0.421 4.702 4.480 -0.332 0.000 0.292 64 M C -2.548 173.739 176.300 -0.021 0.000 1.081 64 M CA -1.936 53.340 55.300 -0.040 0.000 0.919 64 M CB 2.347 34.938 32.600 -0.014 0.000 1.634 64 M HN -0.014 nan 8.290 nan 0.000 0.451 65 P HA 0.180 nan 4.420 nan 0.000 0.271 65 P C -0.910 176.436 177.300 0.077 0.000 1.216 65 P CA -0.351 62.776 63.100 0.046 0.000 0.776 65 P CB 0.526 32.281 31.700 0.092 0.000 0.881 66 V N 3.617 123.563 119.914 0.053 0.000 2.439 66 V HA 0.301 4.221 4.120 -0.332 0.000 0.282 66 V C 0.312 176.409 176.094 0.006 0.000 1.039 66 V CA -0.460 61.839 62.300 -0.001 0.000 0.913 66 V CB 1.732 33.554 31.823 -0.001 0.000 0.983 66 V HN 0.253 nan 8.190 nan 0.000 0.460 67 V N 6.087 125.897 119.914 -0.173 0.000 2.531 67 V HA 0.453 4.374 4.120 -0.332 0.000 0.301 67 V C -0.297 175.760 176.094 -0.062 0.000 1.034 67 V CA -0.583 61.593 62.300 -0.208 0.000 0.865 67 V CB 1.835 33.279 31.823 -0.630 0.000 0.995 67 V HN 0.646 nan 8.190 nan 0.000 0.424 68 L N 4.194 125.458 121.223 0.069 0.000 2.276 68 L HA 0.719 4.860 4.340 -0.332 0.000 0.286 68 L C 0.539 177.495 176.870 0.143 0.000 1.061 68 L CA -0.318 54.596 54.840 0.125 0.000 0.807 68 L CB 1.279 43.411 42.059 0.122 0.000 1.177 68 L HN 0.742 nan 8.230 nan 0.000 0.429 69 A N 6.129 129.021 122.820 0.121 0.000 2.280 69 A HA 0.638 4.758 4.320 -0.332 0.000 0.320 69 A C -0.334 177.184 177.584 -0.109 0.000 1.366 69 A CA -0.499 51.554 52.037 0.026 0.000 0.938 69 A CB 0.166 19.243 19.000 0.129 0.000 1.157 69 A HN 0.681 nan 8.150 nan 0.000 0.536 70 L N 3.154 124.284 121.223 -0.155 0.000 2.276 70 L HA 0.526 4.666 4.340 -0.332 0.000 0.286 70 L C -0.636 176.134 176.870 -0.166 0.000 1.061 70 L CA -0.698 54.063 54.840 -0.132 0.000 0.807 70 L CB 1.317 43.328 42.059 -0.081 0.000 1.177 70 L HN 0.372 nan 8.230 nan 0.000 0.429 71 V N 1.652 121.483 119.914 -0.139 0.000 2.487 71 V HA 0.312 4.232 4.120 -0.332 0.000 0.298 71 V C 0.333 176.369 176.094 -0.098 0.000 1.028 71 V CA -0.680 61.541 62.300 -0.131 0.000 0.860 71 V CB 1.725 33.469 31.823 -0.132 0.000 0.991 71 V HN 0.933 nan 8.190 nan 0.000 0.427 72 S N 3.051 118.699 115.700 -0.086 0.000 2.608 72 S HA 0.086 4.356 4.470 -0.332 0.000 0.261 72 S C 1.171 175.736 174.600 -0.058 0.000 1.314 72 S CA 0.233 58.394 58.200 -0.065 0.000 0.992 72 S CB 0.421 63.588 63.200 -0.055 0.000 0.935 72 S HN 0.926 nan 8.310 nan 0.000 0.564 73 N N 0.445 119.116 118.700 -0.047 0.000 2.519 73 N HA -0.118 4.423 4.740 -0.332 0.000 0.186 73 N C 0.115 175.602 175.510 -0.038 0.000 1.062 73 N CA 1.242 54.267 53.050 -0.041 0.000 0.910 73 N CB -0.525 37.942 38.487 -0.034 0.000 0.958 73 N HN 0.819 nan 8.380 nan 0.000 0.445 74 D N -3.314 117.062 120.400 -0.039 0.000 2.740 74 D HA 0.293 4.733 4.640 -0.332 0.000 0.301 74 D C 0.780 177.055 176.300 -0.040 0.000 1.408 74 D CA -0.374 53.605 54.000 -0.035 0.000 0.808 74 D CB -0.185 40.598 40.800 -0.028 0.000 1.128 74 D HN 0.230 nan 8.370 nan 0.000 0.465 75 G N -0.253 108.516 108.800 -0.051 0.000 2.148 75 G HA2 -0.209 3.552 3.960 -0.332 0.000 0.203 75 G HA3 -0.209 3.552 3.960 -0.332 0.000 0.203 75 G C 0.174 175.033 174.900 -0.068 0.000 0.993 75 G CA -0.062 45.003 45.100 -0.059 0.000 0.661 75 G HN 0.388 nan 8.290 nan 0.000 0.518 76 T N 0.904 115.417 114.554 -0.069 0.000 2.869 76 T HA 0.537 4.688 4.350 -0.332 0.000 0.295 76 T C 0.323 174.952 174.700 -0.118 0.000 0.987 76 T CA -0.111 61.943 62.100 -0.076 0.000 1.109 76 T CB 2.365 71.198 68.868 -0.058 0.000 0.932 76 T HN 0.468 nan 8.240 nan 0.000 0.518 77 V N 3.845 123.666 119.914 -0.156 0.000 2.459 77 V HA 0.580 4.500 4.120 -0.332 0.000 0.295 77 V C 0.176 176.053 176.094 -0.362 0.000 1.029 77 V CA -0.669 61.460 62.300 -0.284 0.000 0.874 77 V CB 1.929 33.556 31.823 -0.327 0.000 0.985 77 V HN 0.984 nan 8.190 nan 0.000 0.438 78 T N 4.004 118.307 114.554 -0.418 0.000 2.893 78 T HA 0.654 4.805 4.350 -0.332 0.000 0.293 78 T C -1.308 173.150 174.700 -0.403 0.000 1.027 78 T CA -0.418 61.492 62.100 -0.317 0.000 0.988 78 T CB 1.294 70.117 68.868 -0.074 0.000 1.043 78 T HN 0.415 nan 8.240 nan 0.000 0.461 79 Y N 1.044 121.310 120.300 -0.056 0.000 2.352 79 Y HA 0.603 4.956 4.550 -0.328 0.000 0.339 79 Y C -0.605 175.188 175.900 -0.179 0.000 0.992 79 Y CA -0.965 57.078 58.100 -0.094 0.000 1.100 79 Y CB 1.320 39.668 38.460 -0.187 0.000 1.192 79 Y HN 0.596 nan 8.280 nan 0.000 0.458 80 Y N 1.560 121.827 120.300 -0.055 0.000 2.409 80 Y HA 0.388 4.735 4.550 -0.337 0.000 0.343 80 Y C -0.683 175.140 175.900 -0.129 0.000 0.973 80 Y CA -1.437 56.603 58.100 -0.100 0.000 1.064 80 Y CB 1.288 39.734 38.460 -0.024 0.000 1.207 80 Y HN 0.526 nan 8.280 nan 0.000 0.452 81 Y N 1.996 122.361 120.300 0.109 0.000 2.480 81 Y HA 0.368 4.975 4.550 0.094 0.000 0.338 81 Y C 0.137 176.097 175.900 0.101 0.000 1.220 81 Y CA -0.191 57.950 58.100 0.068 0.000 1.430 81 Y CB 0.764 39.246 38.460 0.038 0.000 1.311 81 Y HN 0.315 nan 8.280 nan 0.000 0.575 82 V N 4.262 124.311 119.914 0.225 0.000 2.971 82 V HA 0.736 4.657 4.120 -0.332 0.000 0.309 82 V C -1.202 174.944 176.094 0.087 0.000 1.130 82 V CA -0.727 61.656 62.300 0.138 0.000 0.964 82 V CB 2.043 33.923 31.823 0.096 0.000 1.029 82 V HN 0.930 nan 8.190 nan 0.000 0.427 83 R N 3.659 124.195 120.500 0.059 0.000 2.710 83 R HA 0.547 4.687 4.340 -0.332 0.000 0.270 83 R C -1.570 174.741 176.300 0.018 0.000 1.021 83 R CA -1.062 55.055 56.100 0.029 0.000 0.889 83 R CB 1.994 32.305 30.300 0.018 0.000 1.243 83 R HN 0.620 nan 8.270 nan 0.000 0.464 84 K N 2.824 123.227 120.400 0.005 0.000 2.276 84 K HA 0.273 4.394 4.320 -0.332 0.000 0.285 84 K C -0.469 176.132 176.600 0.001 0.000 1.062 84 K CA -0.489 55.799 56.287 0.001 0.000 0.918 84 K CB 0.656 33.152 32.500 -0.006 0.000 1.055 84 K HN 0.516 nan 8.250 nan 0.000 0.477 85 I N 4.172 124.744 120.570 0.004 0.000 2.588 85 I HA 0.072 4.042 4.170 -0.332 0.000 0.283 85 I C 0.299 176.416 176.117 -0.001 0.000 1.119 85 I CA -0.138 61.164 61.300 0.004 0.000 1.419 85 I CB 0.802 38.807 38.000 0.008 0.000 1.394 85 I HN 0.490 nan 8.210 nan 0.000 0.562 86 R N 5.296 125.794 120.500 -0.004 0.000 2.335 86 R HA 0.344 4.485 4.340 -0.332 0.000 0.302 86 R C -1.101 175.196 176.300 -0.006 0.000 1.147 86 R CA -0.647 55.450 56.100 -0.006 0.000 1.111 86 R CB 0.645 30.940 30.300 -0.009 0.000 1.122 86 R HN 0.382 nan 8.270 nan 0.000 0.557 87 L N 5.211 126.432 121.223 -0.004 0.000 2.369 87 L HA 0.386 4.527 4.340 -0.332 0.000 0.279 87 L C -1.786 175.080 176.870 -0.007 0.000 1.108 87 L CA -1.385 53.454 54.840 -0.002 0.000 0.852 87 L CB 0.214 42.274 42.059 0.001 0.000 1.169 87 L HN 0.478 nan 8.230 nan 0.000 0.452 88 P HA 0.191 nan 4.420 nan 0.000 0.276 88 P C -0.817 176.471 177.300 -0.020 0.000 1.252 88 P CA -0.783 62.306 63.100 -0.019 0.000 0.802 88 P CB 0.557 32.242 31.700 -0.025 0.000 1.035 89 R N 1.440 121.925 120.500 -0.025 0.000 2.638 89 R HA -0.030 4.111 4.340 -0.332 0.000 0.268 89 R C 0.607 176.881 176.300 -0.042 0.000 1.006 89 R CA 0.084 56.167 56.100 -0.028 0.000 1.088 89 R CB -0.166 30.116 30.300 -0.029 0.000 0.950 89 R HN 0.534 nan 8.270 nan 0.000 0.419 90 N N 3.980 122.661 118.700 -0.031 0.000 2.468 90 N HA -0.071 4.469 4.740 -0.332 0.000 0.265 90 N C 1.459 176.903 175.510 -0.109 0.000 1.199 90 N CA -0.195 52.832 53.050 -0.039 0.000 0.928 90 N CB 0.553 39.050 38.487 0.018 0.000 1.059 90 N HN 0.685 nan 8.380 nan 0.000 0.467 91 I N 3.678 124.095 120.570 -0.255 0.000 2.394 91 I HA -0.217 3.753 4.170 -0.332 0.000 0.251 91 I C 0.223 176.091 176.117 -0.414 0.000 1.136 91 I CA 1.173 62.219 61.300 -0.423 0.000 1.425 91 I CB -0.032 37.559 38.000 -0.683 0.000 1.079 91 I HN 0.613 nan 8.210 nan 0.000 0.425 92 Y N 1.867 122.167 120.300 0.001 0.000 2.537 92 Y HA 0.543 4.893 4.550 -0.334 0.000 0.303 92 Y C 1.448 177.349 175.900 0.001 0.000 1.176 92 Y CA -0.428 57.673 58.100 0.001 0.000 1.273 92 Y CB -0.791 37.670 38.460 0.001 0.000 1.110 92 Y HN 0.171 nan 8.280 nan 0.000 0.518 93 A N 0.000 122.863 122.820 0.072 0.000 2.254 93 A HA 0.000 4.121 4.320 -0.332 0.000 0.244 93 A CA 0.000 52.068 52.037 0.051 0.000 0.836 93 A CB 0.000 19.010 19.000 0.016 0.000 0.831 93 A HN 0.000 nan 8.150 nan 0.000 0.486