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 3i5s_1_C DATA FIRST_RESID 4 DATA SEQUENCE EGYQYRALYD YKKEREEDID LHLGDILTVN KGSLVALGFS DGQEARPEEI DATA SEQUENCE GWLNGYNETT GERGDFPGTY VEYIGRK 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 E HA 0.000 nan 4.350 nan 0.000 0.000 4 E C 0.000 176.479 176.600 -0.202 0.000 0.000 4 E CA 0.000 56.325 56.400 -0.126 0.000 0.000 4 E CB 0.000 29.618 29.700 -0.136 0.000 0.000 5 G N 1.690 110.354 108.800 -0.226 0.000 2.612 5 G HA2 0.604 4.566 3.960 0.003 0.000 0.298 5 G HA3 0.604 4.566 3.960 0.003 0.000 0.298 5 G C -1.629 173.111 174.900 -0.267 0.000 1.336 5 G CA -0.488 44.473 45.100 -0.232 0.000 0.953 5 G HN 0.226 nan 8.290 nan 0.000 0.482 6 Y N 0.223 120.599 120.300 0.128 0.000 2.334 6 Y HA 0.495 5.047 4.550 0.003 0.000 0.328 6 Y C 0.863 176.744 175.900 -0.032 0.000 1.130 6 Y CA -0.527 57.625 58.100 0.086 0.000 1.163 6 Y CB 1.528 40.077 38.460 0.149 0.000 1.207 6 Y HN 0.293 nan 8.280 nan 0.000 0.471 7 Q N 2.315 122.064 119.800 -0.085 0.000 2.312 7 Q HA 0.483 4.825 4.340 0.003 0.000 0.263 7 Q C -1.570 174.167 176.000 -0.438 0.000 0.995 7 Q CA -0.846 54.862 55.803 -0.158 0.000 0.853 7 Q CB 2.166 30.838 28.738 -0.111 0.000 1.300 7 Q HN 0.674 nan 8.270 nan 0.000 0.448 8 Y N -0.123 120.234 120.300 0.096 0.000 2.602 8 Y HA 0.596 5.147 4.550 0.002 0.000 0.342 8 Y C -0.322 175.571 175.900 -0.011 0.000 1.029 8 Y CA -1.083 57.063 58.100 0.077 0.000 1.080 8 Y CB 2.013 40.569 38.460 0.160 0.000 1.284 8 Y HN 0.468 nan 8.280 nan 0.000 0.485 9 R N 0.968 121.554 120.500 0.142 0.000 2.628 9 R HA 0.830 5.172 4.340 0.003 0.000 0.288 9 R C -1.296 175.011 176.300 0.012 0.000 0.980 9 R CA -0.799 55.321 56.100 0.034 0.000 0.891 9 R CB 1.446 31.739 30.300 -0.011 0.000 1.188 9 R HN 0.864 nan 8.270 nan 0.000 0.450 10 A N 4.461 127.266 122.820 -0.024 0.000 2.477 10 A HA 0.208 4.530 4.320 0.003 0.000 0.246 10 A C 0.569 178.093 177.584 -0.100 0.000 1.078 10 A CA -0.194 51.827 52.037 -0.027 0.000 0.770 10 A CB 0.146 19.143 19.000 -0.005 0.000 1.011 10 A HN 0.873 nan 8.150 nan 0.000 0.494 11 L N 1.118 122.204 121.223 -0.228 0.000 2.357 11 L HA 0.179 4.521 4.340 0.003 0.000 0.211 11 L C -0.253 176.191 176.870 -0.711 0.000 1.075 11 L CA 0.494 54.978 54.840 -0.592 0.000 0.830 11 L CB -0.271 41.183 42.059 -1.008 0.000 0.996 11 L HN 0.765 nan 8.230 nan 0.000 0.467 12 Y N -1.664 118.681 120.300 0.076 0.000 2.605 12 Y HA 0.411 4.962 4.550 0.002 0.000 0.343 12 Y C -0.654 175.373 175.900 0.212 0.000 1.036 12 Y CA -1.888 56.282 58.100 0.118 0.000 1.065 12 Y CB 0.536 39.028 38.460 0.053 0.000 1.288 12 Y HN -0.232 nan 8.280 nan 0.000 0.481 13 D N 0.765 121.372 120.400 0.344 0.000 2.351 13 D HA 0.138 4.780 4.640 0.003 0.000 0.251 13 D C -1.368 175.103 176.300 0.285 0.000 1.137 13 D CA 0.336 54.466 54.000 0.217 0.000 0.879 13 D CB 0.369 41.250 40.800 0.135 0.000 1.181 13 D HN 0.428 nan 8.370 nan 0.000 0.448 14 Y N 1.745 122.031 120.300 -0.023 0.000 2.341 14 Y HA 0.316 4.867 4.550 0.002 0.000 0.338 14 Y C -0.563 175.255 175.900 -0.136 0.000 0.965 14 Y CA -1.073 56.933 58.100 -0.158 0.000 1.108 14 Y CB 1.151 39.366 38.460 -0.407 0.000 1.180 14 Y HN 0.147 nan 8.280 nan 0.000 0.458 15 K N 6.890 126.853 120.400 -0.729 0.000 2.234 15 K HA 0.255 4.577 4.320 0.003 0.000 0.277 15 K C -0.473 175.566 176.600 -0.935 0.000 1.038 15 K CA -0.822 55.101 56.287 -0.606 0.000 0.888 15 K CB 0.598 32.913 32.500 -0.307 0.000 1.091 15 K HN 0.797 nan 8.250 nan 0.000 0.467 16 K N 2.964 123.026 120.400 -0.563 0.000 2.469 16 K HA -0.056 4.265 4.320 0.003 0.000 0.274 16 K C -0.329 176.155 176.600 -0.192 0.000 0.983 16 K CA 0.428 56.523 56.287 -0.320 0.000 0.974 16 K CB 0.932 33.390 32.500 -0.069 0.000 0.913 16 K HN 0.631 nan 8.250 nan 0.000 0.493 17 E N 1.775 121.955 120.200 -0.033 0.000 2.329 17 E HA 0.088 4.439 4.350 0.003 0.000 0.189 17 E C 0.057 176.653 176.600 -0.007 0.000 0.997 17 E CA -0.383 56.014 56.400 -0.005 0.000 1.062 17 E CB 0.290 30.031 29.700 0.068 0.000 1.260 17 E HN 0.478 nan 8.360 nan 0.000 0.490 18 R N 1.517 122.011 120.500 -0.011 0.000 2.774 18 R HA 0.048 4.389 4.340 0.003 0.000 0.269 18 R C 1.115 177.405 176.300 -0.017 0.000 1.068 18 R CA 0.144 56.220 56.100 -0.039 0.000 1.180 18 R CB 0.322 30.564 30.300 -0.097 0.000 1.077 18 R HN 0.223 nan 8.270 nan 0.000 0.513 19 E N 0.891 121.079 120.200 -0.019 0.000 2.204 19 E HA -0.206 4.146 4.350 0.003 0.000 0.195 19 E C 0.694 177.300 176.600 0.010 0.000 0.990 19 E CA 1.217 57.615 56.400 -0.004 0.000 0.821 19 E CB 0.293 29.989 29.700 -0.007 0.000 0.750 19 E HN 0.390 nan 8.360 nan 0.000 0.477 20 E N 0.612 120.813 120.200 0.001 0.000 2.474 20 E HA 0.009 4.360 4.350 0.003 0.000 0.194 20 E C -0.426 176.211 176.600 0.061 0.000 1.041 20 E CA 0.090 56.501 56.400 0.018 0.000 0.874 20 E CB 0.252 29.945 29.700 -0.013 0.000 0.914 20 E HN 0.201 nan 8.360 nan 0.000 0.498 21 D N -0.176 120.272 120.400 0.079 0.000 2.384 21 D HA 0.243 4.885 4.640 0.003 0.000 0.244 21 D C 0.635 177.046 176.300 0.185 0.000 1.251 21 D CA -0.024 54.089 54.000 0.189 0.000 0.961 21 D CB 0.691 41.652 40.800 0.267 0.000 1.116 21 D HN 0.082 nan 8.370 nan 0.000 0.484 22 I N -3.161 117.564 120.570 0.258 0.000 3.074 22 I HA 0.468 4.640 4.170 0.003 0.000 0.310 22 I C -1.129 175.074 176.117 0.144 0.000 1.153 22 I CA -1.173 60.226 61.300 0.165 0.000 0.993 22 I CB 2.121 40.209 38.000 0.146 0.000 1.237 22 I HN -0.121 nan 8.210 nan 0.000 0.443 23 D N 3.906 124.313 120.400 0.012 0.000 2.264 23 D HA 0.566 5.207 4.640 0.003 0.000 0.250 23 D C -0.635 175.547 176.300 -0.197 0.000 1.113 23 D CA 0.093 54.015 54.000 -0.129 0.000 0.871 23 D CB 1.428 42.101 40.800 -0.211 0.000 1.167 23 D HN 0.372 nan 8.370 nan 0.000 0.447 24 L N 2.737 123.854 121.223 -0.178 0.000 2.322 24 L HA 0.502 4.844 4.340 0.003 0.000 0.279 24 L C -0.278 176.385 176.870 -0.346 0.000 1.036 24 L CA -0.903 53.826 54.840 -0.184 0.000 0.807 24 L CB 0.983 43.021 42.059 -0.035 0.000 1.226 24 L HN 0.398 nan 8.230 nan 0.000 0.433 25 H N 1.534 120.615 119.070 0.019 0.000 2.569 25 H HA 0.372 4.929 4.556 0.002 0.000 0.357 25 H C -0.513 174.826 175.328 0.018 0.000 1.153 25 H CA -1.052 55.013 56.048 0.028 0.000 1.193 25 H CB 1.665 31.431 29.762 0.005 0.000 1.602 25 H HN 0.366 nan 8.280 nan 0.000 0.523 26 L N 2.026 123.333 121.223 0.139 0.000 2.640 26 L HA 0.158 4.500 4.340 0.003 0.000 0.280 26 L C 1.226 178.117 176.870 0.035 0.000 1.229 26 L CA 1.983 56.858 54.840 0.057 0.000 0.919 26 L CB -0.868 41.217 42.059 0.043 0.000 1.168 26 L HN 1.038 nan 8.230 nan 0.000 0.496 27 G N 2.751 111.549 108.800 -0.003 0.000 2.258 27 G HA2 -0.259 3.703 3.960 0.003 0.000 0.233 27 G HA3 -0.259 3.703 3.960 0.003 0.000 0.233 27 G C 0.217 175.109 174.900 -0.014 0.000 1.006 27 G CA 0.118 45.210 45.100 -0.014 0.000 0.620 27 G HN 0.757 nan 8.290 nan 0.000 0.511 28 D N 1.385 121.787 120.400 0.003 0.000 2.525 28 D HA 0.342 4.984 4.640 0.003 0.000 0.235 28 D C 0.884 177.155 176.300 -0.047 0.000 1.137 28 D CA 0.400 54.391 54.000 -0.015 0.000 0.868 28 D CB 0.496 41.301 40.800 0.008 0.000 1.180 28 D HN 0.230 nan 8.370 nan 0.000 0.465 29 I N 3.114 123.649 120.570 -0.058 0.000 2.359 29 I HA 0.324 4.496 4.170 0.003 0.000 0.294 29 I C -0.108 175.966 176.117 -0.073 0.000 0.987 29 I CA -0.587 60.684 61.300 -0.049 0.000 1.225 29 I CB 0.832 38.810 38.000 -0.037 0.000 1.366 29 I HN 0.150 nan 8.210 nan 0.000 0.466 30 L N 5.306 126.515 121.223 -0.024 0.000 2.370 30 L HA 0.613 4.955 4.340 0.003 0.000 0.266 30 L C 0.061 177.036 176.870 0.175 0.000 1.002 30 L CA -0.367 54.472 54.840 -0.002 0.000 0.818 30 L CB 2.079 44.042 42.059 -0.160 0.000 1.325 30 L HN 0.447 nan 8.230 nan 0.000 0.418 31 T N 1.125 115.812 114.554 0.221 0.000 2.823 31 T HA 0.704 5.056 4.350 0.003 0.000 0.279 31 T C -0.588 174.329 174.700 0.363 0.000 0.998 31 T CA -0.561 61.706 62.100 0.277 0.000 0.994 31 T CB 1.976 70.976 68.868 0.220 0.000 0.960 31 T HN 0.243 nan 8.240 nan 0.000 0.448 32 V N 3.674 123.839 119.914 0.417 0.000 2.448 32 V HA 0.378 4.499 4.120 0.003 0.000 0.295 32 V C 0.355 176.622 176.094 0.287 0.000 1.025 32 V CA -1.137 61.409 62.300 0.409 0.000 0.859 32 V CB 1.715 33.867 31.823 0.548 0.000 0.988 32 V HN 0.893 nan 8.190 nan 0.000 0.431 33 N N 3.706 122.528 118.700 0.203 0.000 2.497 33 N HA 0.068 4.810 4.740 0.003 0.000 0.268 33 N C 1.164 176.756 175.510 0.136 0.000 1.171 33 N CA -0.240 52.878 53.050 0.114 0.000 0.948 33 N CB 0.878 39.419 38.487 0.090 0.000 1.069 33 N HN 0.750 nan 8.380 nan 0.000 0.460 34 K N 3.189 123.612 120.400 0.040 0.000 2.113 34 K HA -0.154 4.168 4.320 0.003 0.000 0.208 34 K C 1.678 178.376 176.600 0.163 0.000 1.047 34 K CA 1.778 58.137 56.287 0.119 0.000 0.928 34 K CB -0.370 32.115 32.500 -0.025 0.000 0.716 34 K HN 0.760 nan 8.250 nan 0.000 0.446 35 G N -0.103 108.758 108.800 0.102 0.000 2.432 35 G HA2 -0.217 3.744 3.960 0.003 0.000 0.219 35 G HA3 -0.217 3.744 3.960 0.003 0.000 0.219 35 G C 1.408 176.373 174.900 0.108 0.000 1.135 35 G CA 0.928 46.082 45.100 0.091 0.000 0.767 35 G HN 0.327 nan 8.290 nan 0.000 0.550 36 S N 0.533 116.310 115.700 0.128 0.000 2.359 36 S HA -0.059 4.413 4.470 0.003 0.000 0.224 36 S C 2.270 176.969 174.600 0.166 0.000 1.035 36 S CA 1.022 59.301 58.200 0.132 0.000 1.018 36 S CB -0.249 63.037 63.200 0.143 0.000 0.876 36 S HN 0.322 nan 8.310 nan 0.000 0.448 37 L N 0.937 122.294 121.223 0.223 0.000 2.072 37 L HA -0.042 4.299 4.340 0.003 0.000 0.205 37 L C 2.367 179.391 176.870 0.257 0.000 1.079 37 L CA 0.621 55.642 54.840 0.301 0.000 0.752 37 L CB -0.683 41.547 42.059 0.285 0.000 0.906 37 L HN 0.166 nan 8.230 nan 0.000 0.436 38 V N 0.395 120.418 119.914 0.182 0.000 2.255 38 V HA -0.319 3.802 4.120 0.003 0.000 0.247 38 V C 2.488 178.615 176.094 0.055 0.000 1.051 38 V CA 1.938 64.306 62.300 0.114 0.000 1.018 38 V CB -1.016 30.864 31.823 0.094 0.000 0.641 38 V HN 0.500 nan 8.190 nan 0.000 0.445 39 A N -1.035 121.817 122.820 0.053 0.000 2.264 39 A HA 0.086 4.407 4.320 0.003 0.000 0.207 39 A C 1.794 179.365 177.584 -0.022 0.000 1.196 39 A CA 0.893 52.939 52.037 0.016 0.000 0.778 39 A CB -0.472 18.544 19.000 0.027 0.000 0.779 39 A HN 0.556 nan 8.150 nan 0.000 0.483 40 L N -1.902 119.294 121.223 -0.046 0.000 2.766 40 L HA 0.258 4.599 4.340 0.003 0.000 0.242 40 L C 1.306 177.883 176.870 -0.489 0.000 1.136 40 L CA 0.540 55.259 54.840 -0.202 0.000 0.933 40 L CB 0.068 42.077 42.059 -0.083 0.000 1.241 40 L HN 0.542 nan 8.230 nan 0.000 0.522 41 G N 0.759 109.380 108.800 -0.298 0.000 2.204 41 G HA2 -0.292 3.670 3.960 0.003 0.000 0.244 41 G HA3 -0.292 3.670 3.960 0.003 0.000 0.244 41 G C -0.242 174.470 174.900 -0.313 0.000 1.062 41 G CA -0.358 44.574 45.100 -0.281 0.000 0.798 41 G HN 0.175 nan 8.290 nan 0.000 0.496 42 F N 2.509 122.460 119.950 0.002 0.000 2.434 42 F HA 0.474 5.002 4.527 0.002 0.000 0.316 42 F C 1.228 177.021 175.800 -0.011 0.000 1.222 42 F CA -0.776 57.218 58.000 -0.011 0.000 1.207 42 F CB 0.279 39.268 39.000 -0.019 0.000 1.466 42 F HN 0.340 nan 8.300 nan 0.000 0.545 43 S N -1.387 114.403 115.700 0.149 0.000 2.686 43 S HA 0.474 4.946 4.470 0.003 0.000 0.270 43 S C 0.234 174.884 174.600 0.085 0.000 1.194 43 S CA -0.418 57.838 58.200 0.094 0.000 0.990 43 S CB 1.416 64.651 63.200 0.057 0.000 1.029 43 S HN 0.440 nan 8.310 nan 0.000 0.560 44 D N -0.831 119.594 120.400 0.043 0.000 2.954 44 D HA -0.093 4.549 4.640 0.003 0.000 0.200 44 D C 0.775 177.068 176.300 -0.013 0.000 1.022 44 D CA 1.548 55.562 54.000 0.023 0.000 1.003 44 D CB -1.720 39.104 40.800 0.039 0.000 1.073 44 D HN 1.626 nan 8.370 nan 0.000 0.438 45 G N 0.589 109.368 108.800 -0.036 0.000 2.221 45 G HA2 -0.406 3.556 3.960 0.003 0.000 0.265 45 G HA3 -0.406 3.556 3.960 0.003 0.000 0.265 45 G C 0.849 175.635 174.900 -0.190 0.000 1.041 45 G CA 1.041 46.070 45.100 -0.118 0.000 0.807 45 G HN 0.432 nan 8.290 nan 0.000 0.502 46 Q N 0.078 119.765 119.800 -0.188 0.000 2.291 46 Q HA -0.023 4.318 4.340 0.003 0.000 0.206 46 Q C 2.532 178.300 176.000 -0.386 0.000 0.976 46 Q CA 1.599 57.230 55.803 -0.288 0.000 0.875 46 Q CB -0.085 28.400 28.738 -0.422 0.000 0.927 46 Q HN 0.861 nan 8.270 nan 0.000 0.450 47 E N 0.089 120.021 120.200 -0.448 0.000 2.233 47 E HA -0.243 4.109 4.350 0.003 0.000 0.199 47 E C 1.310 177.530 176.600 -0.632 0.000 1.004 47 E CA 1.573 57.642 56.400 -0.551 0.000 0.819 47 E CB -0.210 28.905 29.700 -0.974 0.000 0.738 47 E HN 0.358 nan 8.360 nan 0.000 0.478 48 A N 0.799 123.236 122.820 -0.639 0.000 2.178 48 A HA 0.116 4.437 4.320 0.003 0.000 0.211 48 A C 1.434 178.897 177.584 -0.201 0.000 1.157 48 A CA -0.081 51.585 52.037 -0.618 0.000 0.780 48 A CB 0.098 18.833 19.000 -0.441 0.000 0.828 48 A HN 0.035 nan 8.150 nan 0.000 0.476 49 R N 0.187 120.578 120.500 -0.183 0.000 2.564 49 R HA 0.195 4.536 4.340 0.003 0.000 0.282 49 R C -2.136 174.081 176.300 -0.138 0.000 1.573 49 R CA -1.593 54.443 56.100 -0.106 0.000 1.588 49 R CB 1.066 31.306 30.300 -0.099 0.000 1.154 49 R HN 0.227 nan 8.270 nan 0.000 0.606 50 P HA -0.229 nan 4.420 nan 0.000 0.219 50 P C 0.952 178.138 177.300 -0.190 0.000 1.146 50 P CA 1.218 64.208 63.100 -0.183 0.000 0.808 50 P CB 0.320 31.927 31.700 -0.155 0.000 0.779 51 E N 0.895 121.022 120.200 -0.122 0.000 2.265 51 E HA -0.199 4.153 4.350 0.003 0.000 0.196 51 E C 1.218 177.744 176.600 -0.123 0.000 0.996 51 E CA 1.104 57.434 56.400 -0.116 0.000 0.832 51 E CB -0.749 28.906 29.700 -0.074 0.000 0.756 51 E HN 0.290 nan 8.360 nan 0.000 0.491 52 E N 0.375 120.493 120.200 -0.136 0.000 2.482 52 E HA 0.069 4.420 4.350 0.003 0.000 0.196 52 E C 1.975 178.490 176.600 -0.141 0.000 1.047 52 E CA 0.295 56.625 56.400 -0.117 0.000 0.869 52 E CB 0.073 29.702 29.700 -0.118 0.000 0.836 52 E HN 0.483 nan 8.360 nan 0.000 0.520 53 I N -0.781 119.652 120.570 -0.229 0.000 3.526 53 I HA 0.054 4.225 4.170 0.003 0.000 0.294 53 I C 1.721 177.798 176.117 -0.067 0.000 1.229 53 I CA 0.598 61.745 61.300 -0.255 0.000 1.408 53 I CB 0.308 38.004 38.000 -0.507 0.000 1.127 53 I HN 0.178 nan 8.210 nan 0.000 0.439 54 G N 1.144 109.854 108.800 -0.150 0.000 5.353 54 G HA2 -0.290 3.671 3.960 0.003 0.000 0.283 54 G HA3 -0.290 3.671 3.960 0.003 0.000 0.283 54 G C -0.386 174.248 174.900 -0.442 0.000 1.457 54 G CA -0.100 44.891 45.100 -0.182 0.000 0.951 54 G HN 0.238 nan 8.290 nan 0.000 0.731 55 W N 0.690 121.908 121.300 -0.137 0.000 2.736 55 W HA 0.825 5.487 4.660 0.004 0.000 0.335 55 W C -0.025 176.303 176.519 -0.317 0.000 1.059 55 W CA -0.866 56.340 57.345 -0.233 0.000 1.226 55 W CB 1.526 30.889 29.460 -0.163 0.000 1.416 55 W HN 0.405 nan 8.180 nan 0.000 0.505 56 L N 2.652 123.639 121.223 -0.394 0.000 2.323 56 L HA 0.539 4.881 4.340 0.003 0.000 0.265 56 L C -0.330 176.200 176.870 -0.567 0.000 1.012 56 L CA -1.009 53.482 54.840 -0.581 0.000 0.820 56 L CB 1.839 43.313 42.059 -0.975 0.000 1.334 56 L HN 0.409 nan 8.230 nan 0.000 0.427 57 N N 0.436 119.001 118.700 -0.226 0.000 2.461 57 N HA 0.691 5.433 4.740 0.003 0.000 0.284 57 N C -1.056 174.573 175.510 0.197 0.000 1.049 57 N CA -0.061 52.997 53.050 0.013 0.000 0.889 57 N CB 2.329 40.849 38.487 0.055 0.000 1.365 57 N HN 0.785 nan 8.380 nan 0.000 0.499 58 G N 1.316 110.358 108.800 0.404 0.000 2.634 58 G HA2 0.278 4.239 3.960 0.003 0.000 0.309 58 G HA3 0.278 4.239 3.960 0.003 0.000 0.309 58 G C -2.375 172.766 174.900 0.402 0.000 1.299 58 G CA -0.455 44.902 45.100 0.428 0.000 0.798 58 G HN 0.398 nan 8.290 nan 0.000 0.490 59 Y N 1.449 121.868 120.300 0.198 0.000 2.331 59 Y HA 0.592 5.145 4.550 0.004 0.000 0.338 59 Y C -0.062 175.884 175.900 0.076 0.000 0.976 59 Y CA -1.565 56.608 58.100 0.122 0.000 1.137 59 Y CB 1.553 40.070 38.460 0.095 0.000 1.172 59 Y HN 0.396 nan 8.280 nan 0.000 0.478 60 N N 5.831 124.248 118.700 -0.472 0.000 2.421 60 N HA -0.004 4.737 4.740 0.003 0.000 0.260 60 N C 0.713 175.740 175.510 -0.804 0.000 1.173 60 N CA 0.340 53.098 53.050 -0.487 0.000 0.960 60 N CB 0.443 38.768 38.487 -0.270 0.000 1.273 60 N HN 0.806 nan 8.380 nan 0.000 0.497 61 E N 1.556 121.404 120.200 -0.587 0.000 2.219 61 E HA -0.152 4.200 4.350 0.003 0.000 0.198 61 E C 0.765 177.233 176.600 -0.220 0.000 0.998 61 E CA 1.436 57.612 56.400 -0.373 0.000 0.818 61 E CB 0.090 29.739 29.700 -0.084 0.000 0.741 61 E HN 0.608 nan 8.360 nan 0.000 0.477 62 T N -0.054 114.388 114.554 -0.186 0.000 2.939 62 T HA -0.060 4.292 4.350 0.003 0.000 0.254 62 T C 2.094 176.744 174.700 -0.083 0.000 1.041 62 T CA 1.637 63.679 62.100 -0.098 0.000 1.142 62 T CB -0.092 68.737 68.868 -0.065 0.000 0.874 62 T HN 0.359 nan 8.240 nan 0.000 0.452 63 T N -1.319 113.178 114.554 -0.094 0.000 3.037 63 T HA 0.410 4.761 4.350 0.003 0.000 0.252 63 T C 1.831 176.512 174.700 -0.032 0.000 1.073 63 T CA 0.808 62.885 62.100 -0.037 0.000 1.091 63 T CB -0.020 68.872 68.868 0.040 0.000 0.935 63 T HN 0.517 nan 8.240 nan 0.000 0.488 64 G N 1.095 109.826 108.800 -0.114 0.000 2.141 64 G HA2 -0.191 3.770 3.960 0.003 0.000 0.242 64 G HA3 -0.191 3.770 3.960 0.003 0.000 0.242 64 G C -0.300 174.706 174.900 0.176 0.000 0.982 64 G CA 0.132 45.258 45.100 0.043 0.000 0.662 64 G HN 0.674 nan 8.290 nan 0.000 0.527 65 E N -0.768 119.459 120.200 0.045 0.000 2.243 65 E HA 0.742 5.093 4.350 0.003 0.000 0.260 65 E C 0.270 176.979 176.600 0.181 0.000 0.985 65 E CA -1.013 55.465 56.400 0.131 0.000 0.858 65 E CB 1.486 31.236 29.700 0.083 0.000 1.210 65 E HN 0.327 nan 8.360 nan 0.000 0.411 66 R N 0.168 120.797 120.500 0.215 0.000 2.750 66 R HA 0.736 5.078 4.340 0.003 0.000 0.281 66 R C -0.664 175.750 176.300 0.191 0.000 0.972 66 R CA -0.291 55.954 56.100 0.242 0.000 0.912 66 R CB 1.642 32.097 30.300 0.258 0.000 1.187 66 R HN 0.673 nan 8.270 nan 0.000 0.464 67 G N 1.684 110.622 108.800 0.229 0.000 2.336 67 G HA2 0.093 4.054 3.960 0.003 0.000 0.286 67 G HA3 0.093 4.054 3.960 0.003 0.000 0.286 67 G C -1.807 173.263 174.900 0.284 0.000 1.269 67 G CA -0.771 44.455 45.100 0.210 0.000 0.873 67 G HN 0.555 nan 8.290 nan 0.000 0.494 68 D N 0.068 120.607 120.400 0.232 0.000 2.253 68 D HA 0.694 5.336 4.640 0.003 0.000 0.249 68 D C -0.439 176.113 176.300 0.420 0.000 1.049 68 D CA 0.557 54.686 54.000 0.215 0.000 0.929 68 D CB 1.615 42.478 40.800 0.106 0.000 1.176 68 D HN 0.560 nan 8.370 nan 0.000 0.437 69 F N -2.448 117.652 119.950 0.250 0.000 2.703 69 F HA 0.453 4.980 4.527 0.001 0.000 0.308 69 F C -3.198 172.414 175.800 -0.312 0.000 1.126 69 F CA -2.533 55.454 58.000 -0.023 0.000 0.959 69 F CB 0.925 39.874 39.000 -0.086 0.000 1.297 69 F HN -0.054 nan 8.300 nan 0.000 0.441 70 P HA 0.252 nan 4.420 nan 0.000 0.276 70 P C 0.665 177.741 177.300 -0.374 0.000 1.235 70 P CA 0.052 62.570 63.100 -0.970 0.000 0.772 70 P CB 1.406 32.491 31.700 -1.025 0.000 0.871 71 G N 2.153 110.704 108.800 -0.416 0.000 2.470 71 G HA2 -0.201 3.760 3.960 0.003 0.000 0.220 71 G HA3 -0.201 3.760 3.960 0.003 0.000 0.220 71 G C 1.131 175.960 174.900 -0.118 0.000 1.121 71 G CA 1.025 45.971 45.100 -0.257 0.000 0.766 71 G HN 0.566 nan 8.290 nan 0.000 0.553 72 T N -3.391 111.104 114.554 -0.098 0.000 3.148 72 T HA 0.101 4.452 4.350 0.003 0.000 0.253 72 T C 1.581 176.300 174.700 0.032 0.000 1.134 72 T CA 0.279 62.354 62.100 -0.041 0.000 1.051 72 T CB -0.295 68.518 68.868 -0.092 0.000 0.959 72 T HN 0.275 nan 8.240 nan 0.000 0.525 73 Y N 1.378 121.663 120.300 -0.025 0.000 2.467 73 Y HA 0.441 4.993 4.550 0.004 0.000 0.250 73 Y C 1.051 176.981 175.900 0.051 0.000 1.155 73 Y CA -0.952 57.216 58.100 0.113 0.000 1.249 73 Y CB 0.607 39.091 38.460 0.040 0.000 1.146 73 Y HN 0.294 nan 8.280 nan 0.000 0.524 74 V N -2.260 117.741 119.914 0.144 0.000 3.181 74 V HA 0.626 4.747 4.120 0.003 0.000 0.314 74 V C -0.677 175.490 176.094 0.122 0.000 1.173 74 V CA -1.190 61.179 62.300 0.114 0.000 1.052 74 V CB 2.424 34.334 31.823 0.145 0.000 1.123 74 V HN 0.013 nan 8.190 nan 0.000 0.454 75 E N 0.370 120.684 120.200 0.190 0.000 2.274 75 E HA 0.317 4.669 4.350 0.003 0.000 0.269 75 E C -2.099 174.664 176.600 0.271 0.000 0.891 75 E CA -0.707 55.798 56.400 0.175 0.000 0.784 75 E CB 1.949 31.678 29.700 0.048 0.000 1.225 75 E HN 0.795 nan 8.360 nan 0.000 0.412 76 Y N 5.951 126.346 120.300 0.158 0.000 2.544 76 Y HA 0.112 4.664 4.550 0.002 0.000 0.330 76 Y C 0.792 176.651 175.900 -0.070 0.000 1.136 76 Y CA 0.529 58.622 58.100 -0.011 0.000 1.417 76 Y CB 0.494 38.937 38.460 -0.028 0.000 1.229 76 Y HN 0.618 nan 8.280 nan 0.000 0.532 77 I N 2.704 122.871 120.570 -0.671 0.000 4.240 77 I HA 0.668 4.839 4.170 0.003 0.000 0.331 77 I C 0.720 176.461 176.117 -0.628 0.000 1.381 77 I CA 0.390 61.395 61.300 -0.492 0.000 1.136 77 I CB 0.163 38.012 38.000 -0.252 0.000 1.137 77 I HN 0.767 nan 8.210 nan 0.000 0.411 78 G N 2.499 110.593 108.800 -1.177 0.000 2.250 78 G HA2 0.089 4.051 3.960 0.003 0.000 0.252 78 G HA3 0.089 4.051 3.960 0.003 0.000 0.252 78 G C -1.013 173.679 174.900 -0.347 0.000 1.325 78 G CA -0.379 44.318 45.100 -0.671 0.000 1.091 78 G HN 0.660 nan 8.290 nan 0.000 0.476 79 R N -0.351 120.090 120.500 -0.098 0.000 2.795 79 R HA 0.860 5.201 4.340 0.003 0.000 0.268 79 R C -0.633 175.644 176.300 -0.038 0.000 1.041 79 R CA -0.402 55.695 56.100 -0.005 0.000 0.927 79 R CB 1.927 32.279 30.300 0.087 0.000 1.235 79 R HN 1.351 nan 8.270 nan 0.000 0.463 80 K N 0.000 120.374 120.400 -0.043 0.000 0.000 80 K HA 0.000 4.322 4.320 0.003 0.000 0.000 80 K CA 0.000 56.267 56.287 -0.034 0.000 0.000 80 K CB 0.000 32.486 32.500 -0.023 0.000 0.000 80 K HN 0.000 nan 8.250 nan 0.000 0.000