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 2w9p_1_E DATA FIRST_RESID 4 DATA SEQUENCE GIVNVPNPNN TKFQELARFA IQDYNKKQNA HLEFVENLNV KEQVVAGIMY DATA SEQUENCE YITLAATDDA GKKKIYKAKI WVKEWEDFKK VVEFKLV VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 4 G HA2 0.000 nan 3.960 nan 0.000 0.244 4 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 4 G C 0.000 174.929 174.900 0.048 0.000 0.946 4 G CA 0.000 45.122 45.100 0.036 0.000 0.502 5 I N 2.454 123.060 120.570 0.060 0.000 2.741 5 I HA 0.302 4.472 4.170 -0.000 0.000 0.288 5 I C -0.210 175.950 176.117 0.071 0.000 1.192 5 I CA 0.309 61.661 61.300 0.088 0.000 1.426 5 I CB 0.901 38.964 38.000 0.106 0.000 1.367 5 I HN -0.054 nan 8.210 nan 0.000 0.563 6 V N 5.554 125.512 119.914 0.073 0.000 2.735 6 V HA 0.282 4.402 4.120 -0.000 0.000 0.310 6 V C -0.083 176.047 176.094 0.061 0.000 1.061 6 V CA -0.974 61.360 62.300 0.057 0.000 0.913 6 V CB 2.105 33.956 31.823 0.046 0.000 1.005 6 V HN 0.690 nan 8.190 nan 0.000 0.428 7 N N 2.471 121.197 118.700 0.043 0.000 2.422 7 N HA 0.253 4.992 4.740 -0.000 0.000 0.264 7 N C -0.486 175.022 175.510 -0.003 0.000 1.063 7 N CA -0.138 52.927 53.050 0.025 0.000 0.959 7 N CB 1.417 39.915 38.487 0.018 0.000 1.087 7 N HN 0.434 nan 8.380 nan 0.000 0.483 8 V N 6.520 126.403 119.914 -0.051 0.000 2.557 8 V HA 0.063 4.183 4.120 -0.000 0.000 0.301 8 V C -1.033 175.007 176.094 -0.090 0.000 1.026 8 V CA -0.453 61.777 62.300 -0.116 0.000 1.137 8 V CB 0.874 32.452 31.823 -0.408 0.000 0.917 8 V HN 0.764 nan 8.190 nan 0.000 0.484 9 P HA 0.059 nan 4.420 nan 0.000 0.255 9 P C -0.033 177.274 177.300 0.012 0.000 1.248 9 P CA 0.151 63.249 63.100 -0.003 0.000 0.807 9 P CB 0.152 31.864 31.700 0.019 0.000 1.150 10 N N 0.103 118.814 118.700 0.019 0.000 2.813 10 N HA 0.184 4.924 4.740 -0.000 0.000 0.282 10 N C -1.957 173.609 175.510 0.092 0.000 1.748 10 N CA -1.888 51.209 53.050 0.078 0.000 0.860 10 N CB 0.385 38.955 38.487 0.139 0.000 1.204 10 N HN -0.014 nan 8.380 nan 0.000 0.490 11 P HA -0.133 nan 4.420 nan 0.000 0.225 11 P C -0.115 177.266 177.300 0.135 0.000 1.148 11 P CA 1.028 64.082 63.100 -0.077 0.000 0.779 11 P CB 0.249 31.919 31.700 -0.050 0.000 0.780 12 N N -0.933 117.878 118.700 0.185 0.000 2.235 12 N HA 0.095 4.835 4.740 -0.000 0.000 0.209 12 N C 0.143 175.791 175.510 0.230 0.000 1.122 12 N CA -0.321 52.856 53.050 0.213 0.000 0.845 12 N CB -0.252 38.318 38.487 0.138 0.000 1.004 12 N HN 0.184 nan 8.380 nan 0.000 0.499 13 N N -0.400 118.489 118.700 0.315 0.000 2.381 13 N HA -0.042 4.698 4.740 -0.000 0.000 0.241 13 N C 1.272 176.816 175.510 0.056 0.000 1.279 13 N CA 0.250 53.405 53.050 0.175 0.000 0.896 13 N CB 0.685 39.261 38.487 0.148 0.000 1.118 13 N HN 0.166 nan 8.380 nan 0.000 0.438 14 T N -1.090 113.448 114.554 -0.026 0.000 2.946 14 T HA -0.170 4.180 4.350 -0.000 0.000 0.271 14 T C 1.085 175.674 174.700 -0.185 0.000 1.104 14 T CA 1.156 63.216 62.100 -0.066 0.000 1.114 14 T CB -0.142 68.694 68.868 -0.053 0.000 0.867 14 T HN 0.466 nan 8.240 nan 0.000 0.513 15 K N 0.774 120.935 120.400 -0.398 0.000 2.007 15 K HA 0.086 4.406 4.320 -0.000 0.000 0.206 15 K C 1.911 178.142 176.600 -0.615 0.000 1.047 15 K CA 1.331 57.242 56.287 -0.626 0.000 0.937 15 K CB -0.423 31.430 32.500 -1.078 0.000 0.718 15 K HN 0.417 nan 8.250 nan 0.000 0.438 16 F N 2.192 122.062 119.950 -0.134 0.000 2.325 16 F HA -0.086 4.441 4.527 -0.000 0.000 0.299 16 F C 2.563 178.290 175.800 -0.122 0.000 1.090 16 F CA 0.658 58.558 58.000 -0.166 0.000 1.392 16 F CB -0.156 38.796 39.000 -0.080 0.000 1.053 16 F HN 0.057 nan 8.300 nan 0.000 0.521 17 Q N 0.499 120.324 119.800 0.041 0.000 2.049 17 Q HA -0.209 4.131 4.340 -0.000 0.000 0.198 17 Q C 2.240 178.161 176.000 -0.132 0.000 0.971 17 Q CA 1.396 57.200 55.803 0.002 0.000 0.833 17 Q CB -0.473 28.342 28.738 0.128 0.000 0.896 17 Q HN 0.527 nan 8.270 nan 0.000 0.434 18 E N 0.845 120.968 120.200 -0.129 0.000 2.108 18 E HA -0.268 4.082 4.350 -0.000 0.000 0.203 18 E C 1.854 178.376 176.600 -0.131 0.000 1.022 18 E CA 1.228 57.546 56.400 -0.138 0.000 0.823 18 E CB 0.015 29.613 29.700 -0.171 0.000 0.744 18 E HN 0.154 nan 8.360 nan 0.000 0.456 19 L N 0.986 122.113 121.223 -0.160 0.000 1.994 19 L HA -0.101 4.238 4.340 -0.000 0.000 0.208 19 L C 2.708 179.535 176.870 -0.071 0.000 1.071 19 L CA 2.095 56.872 54.840 -0.105 0.000 0.745 19 L CB -1.549 40.395 42.059 -0.192 0.000 0.892 19 L HN 0.299 nan 8.230 nan 0.000 0.431 20 A N -0.787 121.926 122.820 -0.178 0.000 1.883 20 A HA -0.224 4.095 4.320 -0.000 0.000 0.217 20 A C 2.452 179.771 177.584 -0.441 0.000 1.186 20 A CA 1.611 53.469 52.037 -0.298 0.000 0.624 20 A CB -0.500 18.202 19.000 -0.496 0.000 0.822 20 A HN 0.357 nan 8.150 nan 0.000 0.444 21 R N -2.091 118.098 120.500 -0.519 0.000 2.152 21 R HA -0.099 4.241 4.340 -0.000 0.000 0.232 21 R C 1.923 178.118 176.300 -0.175 0.000 1.117 21 R CA 1.348 57.224 56.100 -0.373 0.000 0.981 21 R CB -0.413 29.736 30.300 -0.253 0.000 0.870 21 R HN 0.629 nan 8.270 nan 0.000 0.451 22 F N 1.422 121.223 119.950 -0.248 0.000 2.113 22 F HA -0.128 4.399 4.527 -0.001 0.000 0.297 22 F C 2.219 177.878 175.800 -0.235 0.000 1.103 22 F CA 1.188 59.065 58.000 -0.205 0.000 1.248 22 F CB -0.572 38.320 39.000 -0.181 0.000 0.999 22 F HN -0.048 nan 8.300 nan 0.000 0.475 23 A N 1.321 123.935 122.820 -0.344 0.000 1.865 23 A HA -0.190 4.130 4.320 -0.000 0.000 0.217 23 A C 2.255 179.374 177.584 -0.775 0.000 1.191 23 A CA 2.104 53.808 52.037 -0.555 0.000 0.623 23 A CB -1.163 17.645 19.000 -0.319 0.000 0.826 23 A HN 0.420 nan 8.150 nan 0.000 0.444 24 I N -0.393 119.837 120.570 -0.568 0.000 2.163 24 I HA -0.242 3.928 4.170 -0.000 0.000 0.243 24 I C 2.684 178.602 176.117 -0.331 0.000 1.085 24 I CA 1.550 62.591 61.300 -0.431 0.000 1.347 24 I CB -1.572 36.310 38.000 -0.197 0.000 1.044 24 I HN 0.402 nan 8.210 nan 0.000 0.408 25 Q N 1.040 120.653 119.800 -0.310 0.000 2.002 25 Q HA -0.277 4.063 4.340 -0.000 0.000 0.204 25 Q C 1.956 177.760 176.000 -0.327 0.000 0.988 25 Q CA 2.539 58.188 55.803 -0.255 0.000 0.843 25 Q CB -0.549 28.072 28.738 -0.196 0.000 0.908 25 Q HN 0.628 nan 8.270 nan 0.000 0.420 26 D N -1.110 118.984 120.400 -0.510 0.000 2.133 26 D HA -0.245 4.395 4.640 -0.000 0.000 0.192 26 D C 1.988 178.099 176.300 -0.316 0.000 1.001 26 D CA 1.777 55.490 54.000 -0.478 0.000 0.844 26 D CB -0.476 39.898 40.800 -0.711 0.000 0.944 26 D HN 0.433 nan 8.370 nan 0.000 0.447 27 Y N 0.699 120.695 120.300 -0.506 0.000 2.145 27 Y HA -0.196 4.354 4.550 -0.000 0.000 0.286 27 Y C 2.021 177.784 175.900 -0.228 0.000 1.145 27 Y CA 2.047 59.917 58.100 -0.383 0.000 1.148 27 Y CB -0.403 37.677 38.460 -0.634 0.000 0.981 27 Y HN 0.046 nan 8.280 nan 0.000 0.507 28 N N 0.193 118.613 118.700 -0.466 0.000 2.094 28 N HA -0.251 4.489 4.740 -0.000 0.000 0.191 28 N C 1.869 177.176 175.510 -0.339 0.000 1.023 28 N CA 1.494 54.285 53.050 -0.432 0.000 0.857 28 N CB -0.214 38.157 38.487 -0.193 0.000 1.013 28 N HN 0.366 nan 8.380 nan 0.000 0.426 29 K N 2.022 122.271 120.400 -0.250 0.000 1.975 29 K HA -0.162 4.158 4.320 -0.000 0.000 0.210 29 K C 2.008 178.502 176.600 -0.176 0.000 1.041 29 K CA 1.367 57.547 56.287 -0.177 0.000 0.942 29 K CB -0.053 32.364 32.500 -0.138 0.000 0.729 29 K HN 0.092 nan 8.250 nan 0.000 0.439 30 K N -0.313 119.988 120.400 -0.165 0.000 2.280 30 K HA -0.170 4.150 4.320 -0.000 0.000 0.202 30 K C 1.259 177.790 176.600 -0.115 0.000 1.047 30 K CA 1.447 57.670 56.287 -0.108 0.000 0.942 30 K CB 0.089 32.550 32.500 -0.064 0.000 0.739 30 K HN 0.079 nan 8.250 nan 0.000 0.457 31 Q N 1.047 120.710 119.800 -0.228 0.000 2.135 31 Q HA 0.163 4.503 4.340 -0.000 0.000 0.222 31 Q C -1.120 174.696 176.000 -0.307 0.000 0.808 31 Q CA -0.222 55.451 55.803 -0.217 0.000 1.049 31 Q CB 0.398 29.058 28.738 -0.131 0.000 1.168 31 Q HN 0.385 nan 8.270 nan 0.000 0.483 32 N N 0.592 119.106 118.700 -0.310 0.000 2.717 32 N HA -0.218 4.522 4.740 -0.000 0.000 0.298 32 N C -1.542 173.714 175.510 -0.422 0.000 1.128 32 N CA 0.993 53.859 53.050 -0.307 0.000 0.778 32 N CB -0.504 37.871 38.487 -0.186 0.000 0.972 32 N HN 0.356 nan 8.380 nan 0.000 0.573 33 A N 3.134 125.633 122.820 -0.537 0.000 2.527 33 A HA 0.692 5.012 4.320 -0.000 0.000 0.293 33 A C -1.391 175.913 177.584 -0.467 0.000 1.117 33 A CA -0.723 50.996 52.037 -0.530 0.000 0.723 33 A CB 1.331 20.124 19.000 -0.345 0.000 1.313 33 A HN 0.535 nan 8.150 nan 0.000 0.411 34 H N 1.470 120.514 119.070 -0.043 0.000 2.786 34 H HA 0.519 5.075 4.556 -0.000 0.000 0.284 34 H C -1.195 174.153 175.328 0.033 0.000 1.104 34 H CA -0.328 55.710 56.048 -0.017 0.000 1.339 34 H CB 0.628 30.383 29.762 -0.012 0.000 1.427 34 H HN 0.651 nan 8.280 nan 0.000 0.497 35 L N -0.128 121.179 121.223 0.141 0.000 2.438 35 L HA 0.695 5.035 4.340 -0.000 0.000 0.270 35 L C -0.347 176.604 176.870 0.135 0.000 0.972 35 L CA -1.070 53.859 54.840 0.148 0.000 0.831 35 L CB 2.501 44.672 42.059 0.186 0.000 1.273 35 L HN 0.042 nan 8.230 nan 0.000 0.405 36 E N 1.762 122.041 120.200 0.132 0.000 2.254 36 E HA 0.590 4.940 4.350 -0.000 0.000 0.261 36 E C -1.331 175.388 176.600 0.198 0.000 1.051 36 E CA -0.408 56.078 56.400 0.142 0.000 0.902 36 E CB 1.990 31.749 29.700 0.099 0.000 1.168 36 E HN 0.535 nan 8.360 nan 0.000 0.423 37 F N 1.185 121.161 119.950 0.042 0.000 2.440 37 F HA 0.477 5.003 4.527 -0.000 0.000 0.328 37 F C -0.159 175.674 175.800 0.055 0.000 1.070 37 F CA -0.498 57.534 58.000 0.054 0.000 1.011 37 F CB 0.748 39.773 39.000 0.041 0.000 1.226 37 F HN 0.256 nan 8.300 nan 0.000 0.491 38 V N 1.565 121.011 119.914 -0.779 0.000 3.405 38 V HA 0.240 4.360 4.120 -0.000 0.000 0.211 38 V C -0.529 174.925 176.094 -1.066 0.000 1.151 38 V CA 0.528 62.379 62.300 -0.747 0.000 1.323 38 V CB 0.338 32.002 31.823 -0.264 0.000 1.357 38 V HN 0.856 nan 8.190 nan 0.000 0.506 39 E N -0.295 119.606 120.200 -0.497 0.000 2.413 39 E HA 0.357 4.707 4.350 -0.000 0.000 0.277 39 E C -1.448 175.280 176.600 0.213 0.000 0.958 39 E CA -0.774 55.542 56.400 -0.141 0.000 0.779 39 E CB 1.465 31.123 29.700 -0.069 0.000 1.278 39 E HN 0.321 nan 8.360 nan 0.000 0.456 40 N N 1.813 120.684 118.700 0.285 0.000 2.411 40 N HA 0.038 4.778 4.740 -0.000 0.000 0.259 40 N C 0.544 176.137 175.510 0.138 0.000 1.103 40 N CA -0.386 52.812 53.050 0.246 0.000 0.954 40 N CB 0.763 39.379 38.487 0.215 0.000 1.085 40 N HN 0.397 nan 8.380 nan 0.000 0.485 41 L N 2.499 123.800 121.223 0.130 0.000 1.994 41 L HA -0.068 4.271 4.340 -0.000 0.000 0.208 41 L C 0.626 177.533 176.870 0.061 0.000 1.071 41 L CA 2.086 56.974 54.840 0.081 0.000 0.745 41 L CB -0.891 41.214 42.059 0.076 0.000 0.892 41 L HN 0.811 nan 8.230 nan 0.000 0.431 42 N N -3.048 115.689 118.700 0.061 0.000 3.043 42 N HA 0.303 5.043 4.740 -0.000 0.000 0.243 42 N C -1.708 173.815 175.510 0.022 0.000 1.347 42 N CA -0.688 52.378 53.050 0.028 0.000 0.896 42 N CB 1.531 40.031 38.487 0.021 0.000 1.501 42 N HN -0.265 nan 8.380 nan 0.000 0.504 43 V N 0.688 120.578 119.914 -0.041 0.000 2.525 43 V HA 0.564 4.684 4.120 -0.000 0.000 0.299 43 V C -0.694 175.402 176.094 0.003 0.000 1.034 43 V CA -0.558 61.712 62.300 -0.049 0.000 0.863 43 V CB 1.218 32.857 31.823 -0.306 0.000 0.999 43 V HN 0.674 nan 8.190 nan 0.000 0.423 44 K N 3.388 123.878 120.400 0.150 0.000 2.156 44 K HA 0.729 5.049 4.320 -0.000 0.000 0.254 44 K C -0.376 176.373 176.600 0.248 0.000 0.950 44 K CA -0.576 55.835 56.287 0.208 0.000 0.849 44 K CB 1.748 34.433 32.500 0.308 0.000 1.100 44 K HN 0.909 nan 8.250 nan 0.000 0.434 45 E N 1.111 121.404 120.200 0.155 0.000 2.293 45 E HA 0.371 4.720 4.350 -0.000 0.000 0.270 45 E C -1.259 175.357 176.600 0.026 0.000 0.879 45 E CA -1.099 55.295 56.400 -0.010 0.000 0.756 45 E CB 2.334 31.994 29.700 -0.067 0.000 1.208 45 E HN 0.412 nan 8.360 nan 0.000 0.428 46 Q N 1.992 121.755 119.800 -0.062 0.000 2.305 46 Q HA 0.320 4.660 4.340 -0.000 0.000 0.271 46 Q C -1.537 174.451 176.000 -0.020 0.000 1.046 46 Q CA -0.913 54.912 55.803 0.038 0.000 0.798 46 Q CB 2.409 31.269 28.738 0.202 0.000 1.286 46 Q HN 0.550 nan 8.270 nan 0.000 0.435 47 V N 5.308 125.233 119.914 0.018 0.000 2.364 47 V HA 0.053 4.173 4.120 -0.000 0.000 0.252 47 V C 0.733 176.880 176.094 0.088 0.000 1.075 47 V CA 0.125 62.447 62.300 0.037 0.000 1.033 47 V CB 0.292 32.139 31.823 0.040 0.000 1.116 47 V HN 0.732 nan 8.190 nan 0.000 0.488 48 V N 4.412 124.411 119.914 0.143 0.000 2.691 48 V HA 0.329 4.449 4.120 -0.000 0.000 0.180 48 V C 1.342 177.596 176.094 0.268 0.000 1.156 48 V CA 0.849 63.264 62.300 0.192 0.000 1.342 48 V CB 0.169 32.118 31.823 0.210 0.000 0.916 48 V HN 0.789 nan 8.190 nan 0.000 0.475 49 A N -0.940 122.183 122.820 0.504 0.000 3.214 49 A HA 0.736 5.056 4.320 -0.000 0.000 0.304 49 A C 0.196 178.033 177.584 0.422 0.000 0.969 49 A CA 0.547 52.849 52.037 0.443 0.000 0.986 49 A CB 0.023 19.308 19.000 0.474 0.000 1.073 49 A HN 1.143 nan 8.150 nan 0.000 0.487 50 G N -0.113 108.850 108.800 0.272 0.000 2.530 50 G HA2 0.320 4.280 3.960 -0.000 0.000 0.081 50 G HA3 0.320 4.280 3.960 -0.000 0.000 0.081 50 G C -1.467 173.469 174.900 0.061 0.000 1.062 50 G CA 0.038 45.171 45.100 0.055 0.000 1.108 50 G HN 0.711 nan 8.290 nan 0.000 0.466 51 I N 0.188 120.723 120.570 -0.058 0.000 2.548 51 I HA 0.576 4.746 4.170 -0.000 0.000 0.287 51 I C -0.439 175.558 176.117 -0.200 0.000 1.103 51 I CA -0.539 60.666 61.300 -0.158 0.000 1.049 51 I CB 2.161 39.950 38.000 -0.351 0.000 1.232 51 I HN 0.549 nan 8.210 nan 0.000 0.429 52 M N 6.453 125.975 119.600 -0.130 0.000 2.188 52 M HA 0.487 4.967 4.480 -0.000 0.000 0.357 52 M C -1.736 174.250 176.300 -0.523 0.000 1.204 52 M CA 0.185 55.395 55.300 -0.150 0.000 1.095 52 M CB 0.425 32.971 32.600 -0.091 0.000 1.604 52 M HN 0.375 nan 8.290 nan 0.000 0.464 53 Y N 4.754 124.892 120.300 -0.271 0.000 2.335 53 Y HA 0.464 5.014 4.550 -0.000 0.000 0.338 53 Y C -1.351 174.367 175.900 -0.304 0.000 0.977 53 Y CA -0.240 57.713 58.100 -0.245 0.000 1.114 53 Y CB 1.056 39.515 38.460 -0.002 0.000 1.182 53 Y HN 0.526 nan 8.280 nan 0.000 0.463 54 Y N 4.207 124.673 120.300 0.277 0.000 2.417 54 Y HA 0.440 4.990 4.550 -0.000 0.000 0.336 54 Y C -0.434 175.560 175.900 0.157 0.000 0.961 54 Y CA -1.282 56.924 58.100 0.177 0.000 1.215 54 Y CB 0.505 39.031 38.460 0.110 0.000 1.120 54 Y HN 0.291 nan 8.280 nan 0.000 0.499 55 I N 3.326 124.055 120.570 0.266 0.000 2.355 55 I HA 0.274 4.443 4.170 -0.000 0.000 0.288 55 I C -0.032 176.192 176.117 0.177 0.000 0.999 55 I CA -0.604 60.810 61.300 0.190 0.000 1.163 55 I CB 1.244 39.341 38.000 0.161 0.000 1.316 55 I HN 0.463 nan 8.210 nan 0.000 0.454 56 T N 8.169 122.807 114.554 0.140 0.000 2.743 56 T HA 0.597 4.947 4.350 -0.000 0.000 0.293 56 T C -0.084 174.705 174.700 0.149 0.000 0.945 56 T CA -0.342 61.828 62.100 0.116 0.000 1.030 56 T CB 0.587 69.499 68.868 0.073 0.000 0.912 56 T HN 0.488 nan 8.240 nan 0.000 0.483 57 L N 1.036 122.377 121.223 0.197 0.000 2.438 57 L HA 0.928 5.267 4.340 -0.000 0.000 0.270 57 L C -0.260 176.797 176.870 0.311 0.000 0.972 57 L CA -1.384 53.621 54.840 0.276 0.000 0.831 57 L CB 1.360 43.610 42.059 0.319 0.000 1.273 57 L HN 0.513 nan 8.230 nan 0.000 0.405 58 A N 2.822 125.797 122.820 0.259 0.000 2.347 58 A HA 0.856 5.176 4.320 -0.000 0.000 0.287 58 A C 0.251 177.978 177.584 0.239 0.000 1.199 58 A CA 0.391 52.551 52.037 0.205 0.000 0.851 58 A CB -0.157 18.899 19.000 0.093 0.000 1.118 58 A HN 1.375 nan 8.150 nan 0.000 0.525 59 A N 2.577 125.582 122.820 0.307 0.000 2.449 59 A HA 0.736 5.056 4.320 -0.000 0.000 0.302 59 A C -0.104 177.632 177.584 0.254 0.000 1.048 59 A CA -0.402 51.812 52.037 0.294 0.000 0.708 59 A CB 1.233 20.442 19.000 0.349 0.000 1.274 59 A HN 0.660 nan 8.150 nan 0.000 0.410 60 T N 1.331 115.988 114.554 0.171 0.000 2.799 60 T HA 0.375 4.724 4.350 -0.000 0.000 0.286 60 T C -0.631 174.163 174.700 0.157 0.000 0.973 60 T CA 0.307 62.492 62.100 0.142 0.000 1.035 60 T CB 0.541 69.455 68.868 0.077 0.000 0.932 60 T HN 0.671 nan 8.240 nan 0.000 0.469 61 D N 3.217 123.714 120.400 0.162 0.000 2.316 61 D HA 0.184 4.823 4.640 -0.000 0.000 0.245 61 D C -0.413 175.949 176.300 0.103 0.000 1.171 61 D CA -0.463 53.625 54.000 0.146 0.000 0.856 61 D CB 0.489 41.382 40.800 0.154 0.000 1.090 61 D HN 0.395 nan 8.370 nan 0.000 0.476 62 D N 3.523 123.983 120.400 0.099 0.000 3.587 62 D HA -0.024 4.616 4.640 -0.000 0.000 0.190 62 D C 0.647 176.981 176.300 0.057 0.000 1.039 62 D CA 1.555 55.601 54.000 0.076 0.000 0.710 62 D CB 0.102 40.952 40.800 0.084 0.000 1.146 62 D HN 0.637 nan 8.370 nan 0.000 0.552 63 A N 2.076 124.922 122.820 0.044 0.000 2.783 63 A HA -0.042 4.278 4.320 -0.000 0.000 0.292 63 A C 1.478 179.080 177.584 0.029 0.000 1.495 63 A CA 1.993 54.048 52.037 0.031 0.000 0.787 63 A CB -1.522 17.494 19.000 0.026 0.000 1.017 63 A HN 1.132 nan 8.150 nan 0.000 0.516 64 G N -1.793 107.028 108.800 0.034 0.000 4.309 64 G HA2 0.300 4.260 3.960 -0.000 0.000 0.201 64 G HA3 0.300 4.260 3.960 -0.000 0.000 0.201 64 G C 0.075 174.994 174.900 0.033 0.000 1.024 64 G CA 0.340 45.458 45.100 0.030 0.000 1.007 64 G HN 0.571 nan 8.290 nan 0.000 0.348 65 K N 1.701 122.129 120.400 0.046 0.000 2.307 65 K HA 0.459 4.778 4.320 -0.000 0.000 0.263 65 K C -0.885 175.753 176.600 0.062 0.000 0.973 65 K CA -0.689 55.626 56.287 0.046 0.000 0.846 65 K CB 1.491 34.018 32.500 0.045 0.000 1.100 65 K HN 0.230 nan 8.250 nan 0.000 0.438 66 K N 2.908 123.335 120.400 0.045 0.000 2.383 66 K HA 0.174 4.493 4.320 -0.000 0.000 0.286 66 K C -0.751 175.879 176.600 0.050 0.000 1.051 66 K CA -0.003 56.316 56.287 0.053 0.000 0.974 66 K CB 0.609 33.125 32.500 0.027 0.000 0.968 66 K HN 0.230 nan 8.250 nan 0.000 0.475 67 K N 3.409 123.866 120.400 0.095 0.000 2.443 67 K HA 0.409 4.729 4.320 -0.000 0.000 0.252 67 K C -0.757 175.862 176.600 0.032 0.000 0.933 67 K CA -0.568 55.730 56.287 0.018 0.000 0.792 67 K CB 1.728 34.240 32.500 0.019 0.000 1.185 67 K HN 0.512 nan 8.250 nan 0.000 0.425 68 I N 3.253 123.743 120.570 -0.132 0.000 2.396 68 I HA 0.284 4.453 4.170 -0.000 0.000 0.292 68 I C -0.658 175.261 176.117 -0.330 0.000 0.999 68 I CA -0.533 60.725 61.300 -0.070 0.000 1.310 68 I CB 0.568 38.533 38.000 -0.057 0.000 1.404 68 I HN 0.469 nan 8.210 nan 0.000 0.496 69 Y N 4.103 124.334 120.300 -0.115 0.000 2.562 69 Y HA 0.458 5.007 4.550 -0.000 0.000 0.343 69 Y C -0.150 175.632 175.900 -0.197 0.000 1.025 69 Y CA -0.923 56.998 58.100 -0.297 0.000 1.082 69 Y CB 1.789 39.916 38.460 -0.554 0.000 1.264 69 Y HN 0.313 nan 8.280 nan 0.000 0.478 70 K N 1.897 122.243 120.400 -0.090 0.000 2.527 70 K HA 0.703 5.023 4.320 -0.000 0.000 0.240 70 K C -1.065 175.562 176.600 0.046 0.000 0.989 70 K CA -0.416 55.871 56.287 0.001 0.000 0.985 70 K CB 1.061 33.548 32.500 -0.023 0.000 1.221 70 K HN 0.727 nan 8.250 nan 0.000 0.458 71 A N 3.027 125.953 122.820 0.177 0.000 2.282 71 A HA 0.590 4.910 4.320 -0.000 0.000 0.319 71 A C -0.740 177.007 177.584 0.272 0.000 1.121 71 A CA -0.508 51.710 52.037 0.301 0.000 0.836 71 A CB 0.823 20.070 19.000 0.412 0.000 1.146 71 A HN 0.609 nan 8.150 nan 0.000 0.494 72 K N 1.344 121.902 120.400 0.263 0.000 2.652 72 K HA 0.480 4.800 4.320 -0.000 0.000 0.249 72 K C -1.687 175.047 176.600 0.222 0.000 0.986 72 K CA -0.328 56.109 56.287 0.249 0.000 0.867 72 K CB 1.010 33.667 32.500 0.263 0.000 1.201 72 K HN 0.600 nan 8.250 nan 0.000 0.450 73 I N 2.862 123.568 120.570 0.228 0.000 2.466 73 I HA 0.327 4.497 4.170 -0.000 0.000 0.289 73 I C -0.795 175.515 176.117 0.321 0.000 1.026 73 I CA -0.794 60.673 61.300 0.278 0.000 1.078 73 I CB 1.037 39.205 38.000 0.281 0.000 1.249 73 I HN 0.676 nan 8.210 nan 0.000 0.429 74 W N 7.633 129.008 121.300 0.125 0.000 2.361 74 W HA 0.643 5.303 4.660 -0.000 0.000 0.309 74 W C -1.339 175.256 176.519 0.127 0.000 1.122 74 W CA -0.751 56.654 57.345 0.101 0.000 1.208 74 W CB 1.229 30.768 29.460 0.131 0.000 1.246 74 W HN 0.224 nan 8.180 nan 0.000 0.490 75 V N 7.117 126.993 119.914 -0.064 0.000 2.588 75 V HA 0.398 4.518 4.120 -0.000 0.000 0.304 75 V C -0.483 175.339 176.094 -0.453 0.000 1.042 75 V CA -1.268 60.918 62.300 -0.189 0.000 0.877 75 V CB 1.891 33.757 31.823 0.071 0.000 0.996 75 V HN 0.391 nan 8.190 nan 0.000 0.425 76 K N 3.890 123.947 120.400 -0.572 0.000 2.592 76 K HA 0.246 4.566 4.320 -0.000 0.000 0.212 76 K C 0.854 176.922 176.600 -0.888 0.000 1.013 76 K CA -0.385 55.339 56.287 -0.939 0.000 1.034 76 K CB 1.248 33.003 32.500 -1.243 0.000 1.292 76 K HN 0.804 nan 8.250 nan 0.000 0.521 77 E N 2.500 122.306 120.200 -0.657 0.000 2.333 77 E HA -0.164 4.186 4.350 -0.000 0.000 0.198 77 E C 0.408 176.837 176.600 -0.286 0.000 1.007 77 E CA 0.865 57.053 56.400 -0.354 0.000 0.845 77 E CB 0.020 29.647 29.700 -0.122 0.000 0.766 77 E HN 0.684 nan 8.360 nan 0.000 0.507 78 W N 0.605 121.861 121.300 -0.074 0.000 3.305 78 W HA 0.483 5.143 4.660 -0.001 0.000 0.392 78 W C 0.174 176.653 176.519 -0.066 0.000 1.121 78 W CA -0.473 56.834 57.345 -0.064 0.000 1.909 78 W CB -0.156 29.268 29.460 -0.060 0.000 1.065 78 W HN 0.007 nan 8.180 nan 0.000 0.714 79 E N 0.133 120.109 120.200 -0.374 0.000 2.633 79 E HA -0.069 4.280 4.350 -0.000 0.000 0.214 79 E C -0.029 176.462 176.600 -0.182 0.000 0.898 79 E CA -0.150 56.098 56.400 -0.253 0.000 1.422 79 E CB 0.194 29.647 29.700 -0.411 0.000 1.398 79 E HN -0.077 nan 8.360 nan 0.000 0.752 80 D N 0.838 121.096 120.400 -0.237 0.000 2.689 80 D HA -0.210 4.429 4.640 -0.000 0.000 0.237 80 D C -1.041 175.139 176.300 -0.201 0.000 1.148 80 D CA 0.835 54.710 54.000 -0.208 0.000 0.656 80 D CB -1.091 39.617 40.800 -0.154 0.000 1.050 80 D HN 0.127 nan 8.370 nan 0.000 0.426 81 F N 0.935 120.643 119.950 -0.405 0.000 2.404 81 F HA 0.463 4.989 4.527 -0.000 0.000 0.339 81 F C 0.126 175.686 175.800 -0.401 0.000 1.105 81 F CA -0.120 57.651 58.000 -0.382 0.000 1.087 81 F CB 0.972 39.700 39.000 -0.454 0.000 1.143 81 F HN -0.264 nan 8.300 nan 0.000 0.491 82 K N 4.210 124.166 120.400 -0.741 0.000 2.535 82 K HA 0.434 4.754 4.320 -0.000 0.000 0.251 82 K C -1.667 174.629 176.600 -0.507 0.000 0.942 82 K CA -0.946 54.989 56.287 -0.586 0.000 0.798 82 K CB 2.022 33.946 32.500 -0.960 0.000 1.267 82 K HN 0.364 nan 8.250 nan 0.000 0.434 83 K N 1.549 121.934 120.400 -0.026 0.000 2.507 83 K HA 0.420 4.740 4.320 -0.000 0.000 0.251 83 K C -1.448 175.333 176.600 0.301 0.000 0.943 83 K CA -0.686 55.700 56.287 0.165 0.000 0.794 83 K CB 1.698 34.375 32.500 0.294 0.000 1.188 83 K HN 0.319 nan 8.250 nan 0.000 0.428 84 V N 5.884 125.937 119.914 0.233 0.000 2.387 84 V HA 0.061 4.180 4.120 -0.000 0.000 0.260 84 V C 0.994 177.168 176.094 0.134 0.000 1.054 84 V CA -0.264 62.120 62.300 0.140 0.000 0.967 84 V CB 0.921 32.721 31.823 -0.039 0.000 1.036 84 V HN 0.724 nan 8.190 nan 0.000 0.481 85 V N 4.411 124.422 119.914 0.162 0.000 2.788 85 V HA 0.042 4.161 4.120 -0.000 0.000 0.251 85 V C 0.719 176.883 176.094 0.116 0.000 1.068 85 V CA 1.421 63.797 62.300 0.127 0.000 1.090 85 V CB -0.664 31.233 31.823 0.122 0.000 0.710 85 V HN 1.119 nan 8.190 nan 0.000 0.467 86 E N -1.165 119.122 120.200 0.146 0.000 2.472 86 E HA 0.342 4.692 4.350 -0.000 0.000 0.290 86 E C -1.359 175.378 176.600 0.227 0.000 1.059 86 E CA -0.709 55.784 56.400 0.154 0.000 0.861 86 E CB 0.784 30.554 29.700 0.116 0.000 1.213 86 E HN -0.017 nan 8.360 nan 0.000 0.425 87 F N 2.602 122.563 119.950 0.017 0.000 2.771 87 F HA 0.468 4.994 4.527 -0.000 0.000 0.365 87 F C -1.004 174.793 175.800 -0.005 0.000 1.169 87 F CA -0.505 57.488 58.000 -0.012 0.000 1.093 87 F CB 1.077 40.018 39.000 -0.098 0.000 1.363 87 F HN 0.447 nan 8.300 nan 0.000 0.496 88 K N 5.253 125.521 120.400 -0.221 0.000 2.123 88 K HA 0.464 4.784 4.320 -0.000 0.000 0.259 88 K C -1.035 175.362 176.600 -0.337 0.000 0.960 88 K CA -0.926 55.233 56.287 -0.213 0.000 0.872 88 K CB 1.614 34.044 32.500 -0.117 0.000 1.079 88 K HN 0.692 nan 8.250 nan 0.000 0.440 89 L N 3.471 124.497 121.223 -0.328 0.000 2.439 89 L HA 0.243 4.582 4.340 -0.000 0.000 0.269 89 L C -0.783 175.827 176.870 -0.433 0.000 1.179 89 L CA 0.246 54.731 54.840 -0.591 0.000 0.828 89 L CB 1.246 43.056 42.059 -0.415 0.000 1.106 89 L HN 0.404 nan 8.230 nan 0.000 0.467 90 V N 0.000 119.628 119.914 -0.477 0.000 2.409 90 V HA 0.000 4.120 4.120 -0.000 0.000 0.244 90 V CA 0.000 62.136 62.300 -0.274 0.000 1.235 90 V CB 0.000 31.697 31.823 -0.211 0.000 1.184 90 V HN 0.000 nan 8.190 nan 0.000 0.556