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 1nu1_1_J DATA FIRST_RESID 1 DATA SEQUENCE VAPTLTARLY SLLFRRTSTF ALTIVVGALF FERAFDQGAD AIYEHINEGK DATA SEQUENCE LWKHIKHKYE N 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 V HA 0.000 nan 4.120 nan 0.000 0.244 1 V C 0.000 176.104 176.094 0.017 0.000 1.182 1 V CA 0.000 62.310 62.300 0.017 0.000 1.235 1 V CB 0.000 31.831 31.823 0.013 0.000 1.184 2 A N -0.073 122.757 122.820 0.016 0.000 1.786 2 A HA 0.515 4.835 4.320 -0.000 0.000 0.208 2 A C -0.700 176.893 177.584 0.016 0.000 1.787 2 A CA 1.152 53.198 52.037 0.016 0.000 1.125 2 A CB -1.007 17.999 19.000 0.011 0.000 1.082 2 A HN 0.385 nan 8.150 nan 0.000 0.534 3 P HA -0.078 nan 4.420 nan 0.000 0.213 3 P C 1.005 178.317 177.300 0.020 0.000 1.170 3 P CA 2.146 65.253 63.100 0.012 0.000 0.898 3 P CB -0.333 31.372 31.700 0.009 0.000 0.787 4 T N -1.144 113.424 114.554 0.024 0.000 3.215 4 T HA 0.060 4.410 4.350 -0.000 0.000 0.254 4 T C 1.557 176.284 174.700 0.046 0.000 1.149 4 T CA 0.265 62.386 62.100 0.034 0.000 1.042 4 T CB -0.534 68.352 68.868 0.030 0.000 0.966 4 T HN -0.006 nan 8.240 nan 0.000 0.534 5 L N 1.390 122.639 121.223 0.043 0.000 2.130 5 L HA -0.036 4.304 4.340 -0.000 0.000 0.200 5 L C 2.818 179.735 176.870 0.078 0.000 1.075 5 L CA 1.134 56.007 54.840 0.054 0.000 0.768 5 L CB -0.580 41.504 42.059 0.043 0.000 0.933 5 L HN 0.268 nan 8.230 nan 0.000 0.451 6 T N -1.235 113.357 114.554 0.064 0.000 2.737 6 T HA -0.217 4.133 4.350 -0.000 0.000 0.269 6 T C 1.793 176.565 174.700 0.120 0.000 1.040 6 T CA 1.077 63.220 62.100 0.072 0.000 1.142 6 T CB -0.720 68.159 68.868 0.018 0.000 0.861 6 T HN 0.410 nan 8.240 nan 0.000 0.456 7 A N 2.202 125.083 122.820 0.102 0.000 1.845 7 A HA -0.090 4.230 4.320 -0.000 0.000 0.215 7 A C 2.552 180.248 177.584 0.186 0.000 1.195 7 A CA 1.564 53.685 52.037 0.139 0.000 0.616 7 A CB -0.755 18.299 19.000 0.089 0.000 0.832 7 A HN 0.435 nan 8.150 nan 0.000 0.443 8 R N -0.713 119.865 120.500 0.130 0.000 2.103 8 R HA -0.130 4.210 4.340 -0.000 0.000 0.242 8 R C 2.140 178.527 176.300 0.145 0.000 1.142 8 R CA 1.496 57.662 56.100 0.110 0.000 0.960 8 R CB -0.582 29.762 30.300 0.074 0.000 0.858 8 R HN 0.542 nan 8.270 nan 0.000 0.439 9 L N -0.684 120.666 121.223 0.211 0.000 2.012 9 L HA -0.274 4.066 4.340 -0.000 0.000 0.210 9 L C 2.393 179.565 176.870 0.504 0.000 1.073 9 L CA 1.676 56.722 54.840 0.344 0.000 0.748 9 L CB -0.565 41.776 42.059 0.470 0.000 0.891 9 L HN 0.251 nan 8.230 nan 0.000 0.431 10 Y N 0.235 120.752 120.300 0.361 0.000 2.109 10 Y HA -0.262 4.288 4.550 -0.000 0.000 0.285 10 Y C 2.904 178.925 175.900 0.202 0.000 1.131 10 Y CA 1.869 60.170 58.100 0.334 0.000 1.121 10 Y CB -0.363 38.197 38.460 0.167 0.000 0.987 10 Y HN 0.039 nan 8.280 nan 0.000 0.495 11 S N 0.393 116.137 115.700 0.074 0.000 2.359 11 S HA -0.203 4.267 4.470 -0.000 0.000 0.223 11 S C 1.931 176.478 174.600 -0.088 0.000 1.039 11 S CA 1.847 60.022 58.200 -0.042 0.000 1.042 11 S CB -0.593 62.640 63.200 0.056 0.000 0.915 11 S HN 0.459 nan 8.310 nan 0.000 0.439 12 L N -0.286 120.915 121.223 -0.037 0.000 2.446 12 L HA 0.231 4.571 4.340 -0.000 0.000 0.219 12 L C 1.494 178.298 176.870 -0.110 0.000 1.116 12 L CA 0.739 55.543 54.840 -0.059 0.000 0.844 12 L CB -0.089 41.950 42.059 -0.033 0.000 0.970 12 L HN 0.296 nan 8.230 nan 0.000 0.457 13 L N -3.504 117.626 121.223 -0.155 0.000 3.503 13 L HA 0.095 4.435 4.340 -0.000 0.000 0.327 13 L C 1.422 178.100 176.870 -0.320 0.000 1.108 13 L CA 0.008 54.678 54.840 -0.284 0.000 1.214 13 L CB 0.461 42.252 42.059 -0.446 0.000 1.806 13 L HN -0.020 nan 8.230 nan 0.000 0.610 14 F N 0.090 120.039 119.950 -0.002 0.000 2.656 14 F HA 0.174 4.701 4.527 -0.000 0.000 0.291 14 F C 2.425 178.147 175.800 -0.131 0.000 1.122 14 F CA 0.368 58.453 58.000 0.142 0.000 1.427 14 F CB -0.088 39.097 39.000 0.309 0.000 1.125 14 F HN -0.128 nan 8.300 nan 0.000 0.583 15 R N 0.955 121.210 120.500 -0.408 0.000 2.082 15 R HA -0.062 4.278 4.340 -0.000 0.000 0.234 15 R C 0.484 176.687 176.300 -0.162 0.000 1.136 15 R CA 1.159 56.937 56.100 -0.537 0.000 0.935 15 R CB -0.031 29.916 30.300 -0.588 0.000 0.842 15 R HN 0.078 nan 8.270 nan 0.000 0.430 16 R N 0.265 120.704 120.500 -0.103 0.000 2.340 16 R HA 0.105 4.445 4.340 -0.000 0.000 0.300 16 R C 0.838 177.152 176.300 0.023 0.000 1.069 16 R CA 0.032 56.109 56.100 -0.038 0.000 0.984 16 R CB 1.089 31.369 30.300 -0.033 0.000 1.003 16 R HN 0.163 nan 8.270 nan 0.000 0.459 17 T N 0.813 115.373 114.554 0.011 0.000 2.881 17 T HA -0.152 4.198 4.350 -0.000 0.000 0.270 17 T C 1.649 176.424 174.700 0.125 0.000 1.068 17 T CA 1.505 63.639 62.100 0.055 0.000 1.131 17 T CB 0.000 68.871 68.868 0.005 0.000 0.871 17 T HN 0.551 nan 8.240 nan 0.000 0.479 18 S N 2.346 118.082 115.700 0.060 0.000 2.426 18 S HA -0.210 4.260 4.470 -0.000 0.000 0.220 18 S C 2.632 177.259 174.600 0.044 0.000 1.040 18 S CA 2.012 60.237 58.200 0.042 0.000 1.094 18 S CB -1.331 61.877 63.200 0.012 0.000 1.072 18 S HN 0.826 nan 8.310 nan 0.000 0.415 19 T N 1.059 115.622 114.554 0.015 0.000 2.635 19 T HA -0.238 4.112 4.350 -0.000 0.000 0.267 19 T C 1.565 176.246 174.700 -0.031 0.000 1.040 19 T CA 1.705 63.787 62.100 -0.030 0.000 1.156 19 T CB -1.224 67.605 68.868 -0.065 0.000 0.863 19 T HN 0.270 nan 8.240 nan 0.000 0.430 20 F N 2.949 122.818 119.950 -0.135 0.000 2.111 20 F HA -0.195 4.332 4.527 -0.000 0.000 0.300 20 F C 2.596 178.358 175.800 -0.063 0.000 1.088 20 F CA 1.801 59.730 58.000 -0.120 0.000 1.243 20 F CB -0.785 38.230 39.000 0.026 0.000 0.996 20 F HN 0.318 nan 8.300 nan 0.000 0.483 21 A N -0.069 122.824 122.820 0.122 0.000 1.930 21 A HA -0.050 4.270 4.320 -0.000 0.000 0.215 21 A C 2.045 179.587 177.584 -0.071 0.000 1.176 21 A CA 1.138 53.182 52.037 0.011 0.000 0.632 21 A CB -1.117 17.951 19.000 0.114 0.000 0.819 21 A HN 0.533 nan 8.150 nan 0.000 0.445 22 L N 0.046 121.240 121.223 -0.049 0.000 2.042 22 L HA -0.154 4.186 4.340 -0.000 0.000 0.210 22 L C 2.608 179.424 176.870 -0.091 0.000 1.076 22 L CA 2.854 57.662 54.840 -0.054 0.000 0.749 22 L CB -0.737 41.297 42.059 -0.042 0.000 0.893 22 L HN 0.473 nan 8.230 nan 0.000 0.432 23 T N -0.622 113.832 114.554 -0.166 0.000 2.701 23 T HA -0.233 4.117 4.350 -0.000 0.000 0.263 23 T C 2.068 176.661 174.700 -0.178 0.000 1.040 23 T CA 1.760 63.742 62.100 -0.197 0.000 1.147 23 T CB -0.733 67.946 68.868 -0.315 0.000 0.865 23 T HN 0.569 nan 8.240 nan 0.000 0.426 24 I N 0.429 120.838 120.570 -0.269 0.000 2.399 24 I HA -0.084 4.086 4.170 -0.000 0.000 0.254 24 I C 2.087 178.147 176.117 -0.096 0.000 1.146 24 I CA 1.471 62.648 61.300 -0.206 0.000 1.412 24 I CB -0.465 37.367 38.000 -0.280 0.000 1.076 24 I HN 0.177 nan 8.210 nan 0.000 0.432 25 V N 0.542 120.414 119.914 -0.071 0.000 2.488 25 V HA -0.121 3.999 4.120 -0.000 0.000 0.246 25 V C 2.532 178.633 176.094 0.013 0.000 1.046 25 V CA 1.391 63.677 62.300 -0.024 0.000 1.053 25 V CB -0.068 31.743 31.823 -0.020 0.000 0.679 25 V HN 0.395 nan 8.190 nan 0.000 0.458 26 V N 1.021 120.949 119.914 0.024 0.000 2.871 26 V HA -0.034 4.086 4.120 -0.000 0.000 0.256 26 V C 2.407 178.623 176.094 0.203 0.000 1.082 26 V CA 1.827 64.190 62.300 0.104 0.000 1.105 26 V CB -0.470 31.409 31.823 0.092 0.000 0.713 26 V HN 0.609 nan 8.190 nan 0.000 0.473 27 G N -0.851 108.012 108.800 0.106 0.000 2.551 27 G HA2 0.002 3.962 3.960 -0.000 0.000 0.216 27 G HA3 0.002 3.962 3.960 -0.000 0.000 0.216 27 G C 1.637 176.642 174.900 0.174 0.000 1.137 27 G CA 0.807 45.986 45.100 0.133 0.000 0.798 27 G HN 0.555 nan 8.290 nan 0.000 0.536 28 A N 0.509 123.395 122.820 0.110 0.000 1.930 28 A HA 0.203 4.523 4.320 -0.000 0.000 0.215 28 A C 2.230 179.907 177.584 0.154 0.000 1.176 28 A CA 1.117 53.224 52.037 0.117 0.000 0.632 28 A CB -0.348 18.679 19.000 0.045 0.000 0.819 28 A HN 0.319 nan 8.150 nan 0.000 0.445 29 L N -0.888 120.390 121.223 0.090 0.000 1.989 29 L HA -0.126 4.214 4.340 -0.000 0.000 0.211 29 L C 2.223 179.053 176.870 -0.065 0.000 1.071 29 L CA 1.961 56.781 54.840 -0.034 0.000 0.749 29 L CB -1.177 40.789 42.059 -0.154 0.000 0.890 29 L HN 0.414 nan 8.230 nan 0.000 0.431 30 F N -1.585 118.412 119.950 0.078 0.000 2.051 30 F HA -0.250 4.277 4.527 -0.000 0.000 0.296 30 F C 2.393 178.259 175.800 0.109 0.000 1.122 30 F CA 2.066 60.113 58.000 0.078 0.000 1.201 30 F CB -0.958 38.086 39.000 0.073 0.000 0.978 30 F HN 0.084 nan 8.300 nan 0.000 0.472 31 F N 1.322 121.406 119.950 0.224 0.000 2.154 31 F HA -0.287 4.240 4.527 -0.000 0.000 0.301 31 F C 2.523 178.410 175.800 0.146 0.000 1.087 31 F CA 2.061 60.154 58.000 0.155 0.000 1.274 31 F CB -0.542 38.511 39.000 0.088 0.000 1.009 31 F HN 0.127 nan 8.300 nan 0.000 0.485 32 E N 0.081 120.405 120.200 0.206 0.000 2.085 32 E HA -0.310 4.040 4.350 -0.000 0.000 0.194 32 E C 2.417 179.034 176.600 0.029 0.000 0.994 32 E CA 1.582 58.052 56.400 0.117 0.000 0.801 32 E CB -0.254 29.499 29.700 0.088 0.000 0.743 32 E HN 0.505 nan 8.360 nan 0.000 0.453 33 R N 0.053 120.553 120.500 -0.000 0.000 2.060 33 R HA -0.025 4.315 4.340 -0.000 0.000 0.225 33 R C 2.400 178.671 176.300 -0.047 0.000 1.155 33 R CA 1.440 57.525 56.100 -0.025 0.000 0.930 33 R CB -0.579 29.701 30.300 -0.033 0.000 0.829 33 R HN 0.192 nan 8.270 nan 0.000 0.433 34 A N 0.365 123.162 122.820 -0.039 0.000 1.948 34 A HA -0.225 4.095 4.320 -0.000 0.000 0.220 34 A C 2.076 179.567 177.584 -0.156 0.000 1.177 34 A CA 1.672 53.670 52.037 -0.065 0.000 0.636 34 A CB -0.898 18.098 19.000 -0.006 0.000 0.815 34 A HN 0.603 nan 8.150 nan 0.000 0.449 35 F N 0.615 120.283 119.950 -0.470 0.000 2.128 35 F HA -0.096 4.431 4.527 -0.000 0.000 0.295 35 F C 1.881 177.539 175.800 -0.237 0.000 1.100 35 F CA 1.907 59.607 58.000 -0.500 0.000 1.260 35 F CB -0.245 38.196 39.000 -0.931 0.000 1.009 35 F HN 0.217 nan 8.300 nan 0.000 0.476 36 D N -0.168 120.153 120.400 -0.131 0.000 2.117 36 D HA -0.158 4.482 4.640 -0.000 0.000 0.197 36 D C 2.155 178.336 176.300 -0.199 0.000 0.987 36 D CA 1.077 54.988 54.000 -0.149 0.000 0.829 36 D CB -0.109 40.687 40.800 -0.006 0.000 0.961 36 D HN 0.330 nan 8.370 nan 0.000 0.460 37 Q N -0.248 119.463 119.800 -0.148 0.000 1.994 37 Q HA -0.008 4.332 4.340 -0.000 0.000 0.198 37 Q C 2.399 178.323 176.000 -0.127 0.000 0.976 37 Q CA 1.407 57.145 55.803 -0.108 0.000 0.828 37 Q CB -1.148 27.550 28.738 -0.067 0.000 0.894 37 Q HN 0.326 nan 8.270 nan 0.000 0.432 38 G N 0.968 109.675 108.800 -0.156 0.000 2.475 38 G HA2 -0.224 3.736 3.960 -0.000 0.000 0.220 38 G HA3 -0.224 3.736 3.960 -0.000 0.000 0.220 38 G C 1.545 176.329 174.900 -0.194 0.000 1.125 38 G CA 1.485 46.499 45.100 -0.144 0.000 0.755 38 G HN 0.453 nan 8.290 nan 0.000 0.565 39 A N 1.115 123.713 122.820 -0.371 0.000 1.854 39 A HA -0.010 4.310 4.320 -0.000 0.000 0.214 39 A C 2.117 179.622 177.584 -0.131 0.000 1.192 39 A CA 1.942 53.756 52.037 -0.370 0.000 0.611 39 A CB -0.466 18.101 19.000 -0.722 0.000 0.832 39 A HN 0.260 nan 8.150 nan 0.000 0.442 40 D N 0.409 120.744 120.400 -0.109 0.000 2.116 40 D HA -0.164 4.476 4.640 -0.000 0.000 0.193 40 D C 2.182 178.543 176.300 0.102 0.000 0.998 40 D CA 1.777 55.789 54.000 0.019 0.000 0.836 40 D CB -0.541 40.251 40.800 -0.013 0.000 0.951 40 D HN 0.431 nan 8.370 nan 0.000 0.449 41 A N 0.898 123.744 122.820 0.042 0.000 1.933 41 A HA -0.147 4.173 4.320 -0.000 0.000 0.218 41 A C 2.239 179.911 177.584 0.146 0.000 1.175 41 A CA 0.851 52.936 52.037 0.081 0.000 0.628 41 A CB -0.461 18.572 19.000 0.055 0.000 0.814 41 A HN 0.160 nan 8.150 nan 0.000 0.444 42 I N -1.873 118.763 120.570 0.111 0.000 2.546 42 I HA -0.173 3.997 4.170 -0.000 0.000 0.255 42 I C 2.247 178.469 176.117 0.174 0.000 1.163 42 I CA 1.285 62.661 61.300 0.128 0.000 1.457 42 I CB -1.051 36.982 38.000 0.055 0.000 1.092 42 I HN 0.611 nan 8.210 nan 0.000 0.434 43 Y N 1.758 122.083 120.300 0.040 0.000 2.395 43 Y HA -0.153 4.397 4.550 -0.000 0.000 0.293 43 Y C 2.613 178.568 175.900 0.093 0.000 1.123 43 Y CA 1.322 59.452 58.100 0.049 0.000 1.227 43 Y CB 0.172 38.647 38.460 0.025 0.000 1.012 43 Y HN 0.194 nan 8.280 nan 0.000 0.552 44 E N -0.370 119.907 120.200 0.129 0.000 2.015 44 E HA -0.295 4.055 4.350 -0.000 0.000 0.191 44 E C 1.698 178.333 176.600 0.058 0.000 0.991 44 E CA 1.735 58.228 56.400 0.155 0.000 0.802 44 E CB -0.581 29.247 29.700 0.213 0.000 0.759 44 E HN 0.678 nan 8.360 nan 0.000 0.447 45 H N 0.104 119.211 119.070 0.061 0.000 2.390 45 H HA -0.078 4.478 4.556 -0.000 0.000 0.298 45 H C 1.951 177.225 175.328 -0.090 0.000 1.106 45 H CA 1.635 57.676 56.048 -0.010 0.000 1.297 45 H CB -0.002 29.767 29.762 0.011 0.000 1.375 45 H HN 0.202 nan 8.280 nan 0.000 0.509 46 I N 0.452 121.035 120.570 0.022 0.000 3.680 46 I HA -0.090 4.080 4.170 -0.000 0.000 0.306 46 I C 0.344 176.367 176.117 -0.158 0.000 1.260 46 I CA 0.131 61.399 61.300 -0.055 0.000 1.201 46 I CB -0.124 37.857 38.000 -0.031 0.000 1.009 46 I HN 0.326 nan 8.210 nan 0.000 0.467 47 N N 0.522 119.087 118.700 -0.225 0.000 2.356 47 N HA 0.199 4.939 4.740 -0.000 0.000 0.110 47 N C -0.199 175.044 175.510 -0.444 0.000 1.739 47 N CA -0.171 52.703 53.050 -0.295 0.000 1.227 47 N CB 0.508 38.799 38.487 -0.327 0.000 1.075 47 N HN -0.020 nan 8.380 nan 0.000 0.322 48 E N -1.016 118.783 120.200 -0.668 0.000 3.293 48 E HA -0.097 4.253 4.350 -0.000 0.000 0.316 48 E C 0.342 176.530 176.600 -0.686 0.000 0.881 48 E CA 0.373 55.946 56.400 -1.378 0.000 1.096 48 E CB -1.637 27.254 29.700 -1.349 0.000 1.543 48 E HN 0.640 nan 8.360 nan 0.000 0.406 49 G N -0.085 108.535 108.800 -0.301 0.000 2.724 49 G HA2 0.007 3.967 3.960 -0.000 0.000 0.205 49 G HA3 0.007 3.967 3.960 -0.000 0.000 0.205 49 G C 0.653 175.586 174.900 0.055 0.000 1.112 49 G CA -0.243 44.795 45.100 -0.103 0.000 0.793 49 G HN -0.077 nan 8.290 nan 0.000 0.526 50 K N 0.946 121.440 120.400 0.157 0.000 2.168 50 K HA 0.224 4.544 4.320 -0.000 0.000 0.258 50 K C 0.839 177.647 176.600 0.346 0.000 1.010 50 K CA -0.623 55.797 56.287 0.222 0.000 0.929 50 K CB 0.738 33.368 32.500 0.217 0.000 0.998 50 K HN 0.081 nan 8.250 nan 0.000 0.479 51 L N 3.291 124.631 121.223 0.195 0.000 8.254 51 L HA -0.215 4.125 4.340 -0.000 0.000 0.397 51 L C 0.384 177.327 176.870 0.122 0.000 1.804 51 L CA 0.420 55.347 54.840 0.146 0.000 0.402 51 L CB -0.758 41.342 42.059 0.068 0.000 1.395 51 L HN 0.594 nan 8.230 nan 0.000 0.180 52 W N -0.450 120.852 121.300 0.003 0.000 2.872 52 W HA 0.033 4.693 4.660 -0.000 0.000 0.266 52 W C 2.383 178.902 176.519 -0.001 0.000 1.276 52 W CA 0.694 58.031 57.345 -0.012 0.000 1.471 52 W CB -0.049 29.392 29.460 -0.031 0.000 1.071 52 W HN 0.286 nan 8.180 nan 0.000 0.619 53 K N 0.012 120.566 120.400 0.257 0.000 2.362 53 K HA -0.158 4.162 4.320 -0.000 0.000 0.200 53 K C 1.616 178.315 176.600 0.165 0.000 1.046 53 K CA 1.833 58.230 56.287 0.184 0.000 0.952 53 K CB -2.191 30.437 32.500 0.213 0.000 0.753 53 K HN 0.634 nan 8.250 nan 0.000 0.466 54 H N -0.863 118.289 119.070 0.137 0.000 2.541 54 H HA 0.172 4.728 4.556 -0.000 0.000 0.289 54 H C 2.506 177.875 175.328 0.068 0.000 1.054 54 H CA 2.255 58.365 56.048 0.104 0.000 1.250 54 H CB -1.003 28.787 29.762 0.047 0.000 1.369 54 H HN 0.723 nan 8.280 nan 0.000 0.578 55 I N 0.942 121.533 120.570 0.035 0.000 2.315 55 I HA -0.096 4.074 4.170 -0.000 0.000 0.248 55 I C 2.268 178.361 176.117 -0.041 0.000 1.117 55 I CA 2.198 63.489 61.300 -0.014 0.000 1.404 55 I CB -0.822 37.163 38.000 -0.026 0.000 1.071 55 I HN 0.672 nan 8.210 nan 0.000 0.419 56 K N -0.538 119.820 120.400 -0.068 0.000 2.049 56 K HA 0.027 4.347 4.320 -0.000 0.000 0.214 56 K C 2.070 178.604 176.600 -0.112 0.000 1.026 56 K CA 1.297 57.483 56.287 -0.167 0.000 0.954 56 K CB -0.813 31.469 32.500 -0.364 0.000 0.838 56 K HN 0.643 nan 8.250 nan 0.000 0.450 57 H N 1.205 120.298 119.070 0.039 0.000 2.368 57 H HA -0.205 4.351 4.556 -0.000 0.000 0.292 57 H C 1.576 176.938 175.328 0.057 0.000 1.117 57 H CA 2.048 58.121 56.048 0.042 0.000 1.231 57 H CB -0.602 29.181 29.762 0.034 0.000 1.359 57 H HN 0.303 nan 8.280 nan 0.000 0.490 58 K N -0.206 120.306 120.400 0.186 0.000 2.731 58 K HA 0.266 4.586 4.320 -0.000 0.000 0.284 58 K C 0.776 177.501 176.600 0.207 0.000 1.027 58 K CA 0.151 56.529 56.287 0.152 0.000 1.040 58 K CB -0.799 31.776 32.500 0.125 0.000 1.334 58 K HN 0.539 nan 8.250 nan 0.000 0.498 59 Y N -0.936 119.374 120.300 0.016 0.000 4.155 59 Y HA -0.260 4.289 4.550 -0.000 0.000 0.345 59 Y C 0.779 176.683 175.900 0.006 0.000 1.140 59 Y CA 2.492 60.595 58.100 0.005 0.000 2.047 59 Y CB -1.258 37.202 38.460 -0.001 0.000 0.946 59 Y HN 0.751 nan 8.280 nan 0.000 0.456 60 E N 2.048 122.305 120.200 0.094 0.000 2.320 60 E HA 0.256 4.606 4.350 -0.000 0.000 0.234 60 E C 0.859 177.453 176.600 -0.009 0.000 1.290 60 E CA 0.342 56.761 56.400 0.032 0.000 1.545 60 E CB -0.687 29.062 29.700 0.082 0.000 1.379 60 E HN 0.649 nan 8.360 nan 0.000 0.437 61 N N 0.000 118.669 118.700 -0.052 0.000 1.763 61 N HA 0.000 4.740 4.740 -0.000 0.000 0.220 61 N CA 0.000 53.025 53.050 -0.043 0.000 0.885 61 N CB 0.000 38.457 38.487 -0.050 0.000 1.341 61 N HN 0.000 nan 8.380 nan 0.000 0.667