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 1ntm_1_J DATA FIRST_RESID 1 DATA SEQUENCE VAPTLTARLY SLLFRRTSTF ALTIVVGALF FERAFDQGAD AIYEHINEGK DATA SEQUENCE LWKHIKHKYE 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 0.000 176.106 176.094 0.019 0.000 1.182 1 V CA 0.000 62.309 62.300 0.016 0.000 1.235 1 V CB 0.000 31.831 31.823 0.013 0.000 1.184 2 A N 1.372 124.203 122.820 0.018 0.000 1.855 2 A HA 0.050 4.370 4.320 -0.000 0.000 0.215 2 A C 0.308 177.906 177.584 0.023 0.000 1.191 2 A CA 2.597 54.646 52.037 0.020 0.000 0.613 2 A CB -1.728 17.281 19.000 0.016 0.000 0.829 2 A HN 0.560 nan 8.150 nan 0.000 0.442 3 P HA -0.068 nan 4.420 nan 0.000 0.215 3 P C 1.304 178.624 177.300 0.032 0.000 1.157 3 P CA 1.822 64.935 63.100 0.021 0.000 0.863 3 P CB -0.394 31.315 31.700 0.014 0.000 0.787 4 T N -0.269 114.304 114.554 0.032 0.000 2.977 4 T HA -0.117 4.233 4.350 -0.000 0.000 0.271 4 T C 1.695 176.426 174.700 0.051 0.000 1.105 4 T CA 0.643 62.767 62.100 0.040 0.000 1.116 4 T CB -0.789 68.098 68.868 0.031 0.000 0.878 4 T HN 0.037 nan 8.240 nan 0.000 0.509 5 L N 1.241 122.493 121.223 0.048 0.000 1.961 5 L HA -0.152 4.188 4.340 -0.000 0.000 0.209 5 L C 2.754 179.678 176.870 0.090 0.000 1.075 5 L CA 1.761 56.635 54.840 0.057 0.000 0.749 5 L CB -0.859 41.228 42.059 0.046 0.000 0.890 5 L HN 0.266 nan 8.230 nan 0.000 0.433 6 T N -0.299 114.309 114.554 0.091 0.000 2.759 6 T HA -0.208 4.142 4.350 -0.000 0.000 0.269 6 T C 1.816 176.619 174.700 0.170 0.000 1.042 6 T CA 1.134 63.311 62.100 0.127 0.000 1.140 6 T CB -0.728 68.184 68.868 0.073 0.000 0.864 6 T HN 0.521 nan 8.240 nan 0.000 0.455 7 A N 2.272 125.166 122.820 0.124 0.000 1.841 7 A HA -0.142 4.178 4.320 -0.000 0.000 0.216 7 A C 2.489 180.186 177.584 0.188 0.000 1.199 7 A CA 1.747 53.872 52.037 0.147 0.000 0.621 7 A CB -0.768 18.287 19.000 0.091 0.000 0.835 7 A HN 0.429 nan 8.150 nan 0.000 0.445 8 R N -1.304 119.269 120.500 0.122 0.000 2.117 8 R HA -0.157 4.183 4.340 -0.000 0.000 0.243 8 R C 2.054 178.411 176.300 0.095 0.000 1.143 8 R CA 1.450 57.603 56.100 0.089 0.000 0.968 8 R CB -0.569 29.760 30.300 0.049 0.000 0.863 8 R HN 0.444 nan 8.270 nan 0.000 0.444 9 L N -0.247 121.060 121.223 0.141 0.000 2.042 9 L HA -0.217 4.123 4.340 -0.000 0.000 0.210 9 L C 2.040 179.077 176.870 0.278 0.000 1.076 9 L CA 1.687 56.614 54.840 0.144 0.000 0.749 9 L CB -0.641 41.583 42.059 0.275 0.000 0.893 9 L HN 0.153 nan 8.230 nan 0.000 0.432 10 Y N -0.831 119.684 120.300 0.358 0.000 2.133 10 Y HA -0.215 4.335 4.550 -0.000 0.000 0.287 10 Y C 2.692 178.714 175.900 0.204 0.000 1.134 10 Y CA 1.770 60.119 58.100 0.414 0.000 1.133 10 Y CB -0.505 38.092 38.460 0.227 0.000 0.987 10 Y HN 0.152 nan 8.280 nan 0.000 0.502 11 S N 0.634 116.395 115.700 0.102 0.000 2.392 11 S HA -0.262 4.208 4.470 -0.000 0.000 0.225 11 S C 1.940 176.484 174.600 -0.094 0.000 1.041 11 S CA 2.246 60.438 58.200 -0.013 0.000 1.100 11 S CB -0.832 62.402 63.200 0.056 0.000 1.029 11 S HN 0.501 nan 8.310 nan 0.000 0.424 12 L N -0.229 120.954 121.223 -0.067 0.000 2.395 12 L HA 0.136 4.476 4.340 -0.000 0.000 0.218 12 L C 1.593 178.378 176.870 -0.141 0.000 1.130 12 L CA 0.716 55.502 54.840 -0.090 0.000 0.826 12 L CB -0.172 41.844 42.059 -0.072 0.000 0.941 12 L HN 0.231 nan 8.230 nan 0.000 0.451 13 L N -3.265 117.831 121.223 -0.212 0.000 3.076 13 L HA 0.179 4.519 4.340 -0.000 0.000 0.271 13 L C 1.419 178.125 176.870 -0.273 0.000 1.152 13 L CA -0.114 54.542 54.840 -0.307 0.000 0.996 13 L CB 0.427 42.195 42.059 -0.485 0.000 1.453 13 L HN -0.037 nan 8.230 nan 0.000 0.571 14 F N -0.026 119.880 119.950 -0.073 0.000 2.505 14 F HA 0.166 4.693 4.527 -0.000 0.000 0.289 14 F C 2.389 178.058 175.800 -0.218 0.000 1.101 14 F CA 0.238 58.236 58.000 -0.003 0.000 1.446 14 F CB -0.170 38.903 39.000 0.121 0.000 1.123 14 F HN -0.175 nan 8.300 nan 0.000 0.564 15 R N 0.811 121.109 120.500 -0.338 0.000 2.113 15 R HA -0.093 4.247 4.340 -0.000 0.000 0.231 15 R C 0.555 176.803 176.300 -0.086 0.000 1.129 15 R CA 1.132 57.068 56.100 -0.273 0.000 0.915 15 R CB -0.773 29.361 30.300 -0.276 0.000 0.837 15 R HN 0.125 nan 8.270 nan 0.000 0.430 16 R N 1.905 122.372 120.500 -0.055 0.000 2.446 16 R HA 0.004 4.344 4.340 -0.000 0.000 0.314 16 R C 0.862 177.197 176.300 0.058 0.000 1.003 16 R CA 0.108 56.205 56.100 -0.005 0.000 1.018 16 R CB 0.166 30.461 30.300 -0.009 0.000 0.945 16 R HN 0.251 nan 8.270 nan 0.000 0.419 17 T N 1.103 115.688 114.554 0.052 0.000 2.918 17 T HA -0.186 4.164 4.350 -0.000 0.000 0.271 17 T C 1.577 176.378 174.700 0.169 0.000 1.104 17 T CA 1.680 63.854 62.100 0.123 0.000 1.114 17 T CB -0.034 68.871 68.868 0.063 0.000 0.855 17 T HN 0.584 nan 8.240 nan 0.000 0.518 18 S N 2.355 118.111 115.700 0.094 0.000 2.361 18 S HA -0.167 4.303 4.470 -0.000 0.000 0.214 18 S C 2.607 177.246 174.600 0.067 0.000 1.034 18 S CA 1.727 59.966 58.200 0.065 0.000 1.025 18 S CB -1.323 61.896 63.200 0.031 0.000 0.996 18 S HN 0.779 nan 8.310 nan 0.000 0.422 19 T N 1.113 115.693 114.554 0.043 0.000 2.665 19 T HA -0.208 4.142 4.350 -0.000 0.000 0.268 19 T C 1.539 176.257 174.700 0.031 0.000 1.035 19 T CA 1.578 63.681 62.100 0.005 0.000 1.151 19 T CB -1.049 67.798 68.868 -0.035 0.000 0.862 19 T HN 0.235 nan 8.240 nan 0.000 0.438 20 F N 2.888 122.823 119.950 -0.026 0.000 2.115 20 F HA -0.080 4.447 4.527 -0.000 0.000 0.300 20 F C 2.606 178.432 175.800 0.044 0.000 1.092 20 F CA 1.248 59.282 58.000 0.056 0.000 1.245 20 F CB -0.818 38.271 39.000 0.148 0.000 0.995 20 F HN 0.281 nan 8.300 nan 0.000 0.481 21 A N -0.104 122.771 122.820 0.093 0.000 1.874 21 A HA -0.063 4.257 4.320 -0.000 0.000 0.214 21 A C 2.059 179.611 177.584 -0.053 0.000 1.189 21 A CA 1.183 53.214 52.037 -0.010 0.000 0.615 21 A CB -1.251 17.791 19.000 0.070 0.000 0.830 21 A HN 0.466 nan 8.150 nan 0.000 0.443 22 L N 0.053 121.261 121.223 -0.024 0.000 2.051 22 L HA -0.184 4.156 4.340 -0.000 0.000 0.214 22 L C 2.595 179.427 176.870 -0.064 0.000 1.076 22 L CA 2.958 57.778 54.840 -0.033 0.000 0.758 22 L CB -0.851 41.192 42.059 -0.026 0.000 0.890 22 L HN 0.462 nan 8.230 nan 0.000 0.433 23 T N -1.101 113.382 114.554 -0.117 0.000 2.812 23 T HA -0.164 4.186 4.350 -0.000 0.000 0.264 23 T C 1.987 176.601 174.700 -0.143 0.000 1.042 23 T CA 1.465 63.474 62.100 -0.151 0.000 1.140 23 T CB -0.535 68.189 68.868 -0.240 0.000 0.870 23 T HN 0.507 nan 8.240 nan 0.000 0.445 24 I N 0.708 121.157 120.570 -0.203 0.000 2.361 24 I HA 0.010 4.179 4.170 -0.000 0.000 0.251 24 I C 2.168 178.235 176.117 -0.084 0.000 1.133 24 I CA 1.216 62.409 61.300 -0.177 0.000 1.413 24 I CB -0.846 36.995 38.000 -0.265 0.000 1.073 24 I HN 0.139 nan 8.210 nan 0.000 0.424 25 V N 0.349 120.229 119.914 -0.057 0.000 2.323 25 V HA -0.167 3.953 4.120 -0.000 0.000 0.244 25 V C 2.673 178.785 176.094 0.031 0.000 1.041 25 V CA 1.706 63.999 62.300 -0.011 0.000 1.025 25 V CB -0.702 31.117 31.823 -0.005 0.000 0.656 25 V HN 0.421 nan 8.190 nan 0.000 0.451 26 V N 1.130 121.065 119.914 0.036 0.000 2.407 26 V HA -0.160 3.959 4.120 -0.000 0.000 0.248 26 V C 2.566 178.768 176.094 0.180 0.000 1.055 26 V CA 2.188 64.554 62.300 0.111 0.000 1.049 26 V CB -1.070 30.799 31.823 0.077 0.000 0.662 26 V HN 0.627 nan 8.190 nan 0.000 0.455 27 G N -0.956 107.889 108.800 0.075 0.000 2.471 27 G HA2 -0.087 3.873 3.960 -0.000 0.000 0.219 27 G HA3 -0.087 3.873 3.960 -0.000 0.000 0.219 27 G C 1.622 176.615 174.900 0.154 0.000 1.125 27 G CA 0.839 45.990 45.100 0.085 0.000 0.775 27 G HN 0.600 nan 8.290 nan 0.000 0.548 28 A N 0.058 122.945 122.820 0.112 0.000 2.016 28 A HA 0.272 4.592 4.320 -0.000 0.000 0.217 28 A C 2.190 179.891 177.584 0.194 0.000 1.162 28 A CA 0.963 53.081 52.037 0.135 0.000 0.662 28 A CB -0.211 18.822 19.000 0.056 0.000 0.812 28 A HN 0.327 nan 8.150 nan 0.000 0.450 29 L N -1.025 120.298 121.223 0.167 0.000 1.973 29 L HA -0.016 4.324 4.340 -0.000 0.000 0.208 29 L C 2.188 179.102 176.870 0.073 0.000 1.073 29 L CA 1.965 56.856 54.840 0.085 0.000 0.746 29 L CB -1.209 40.866 42.059 0.027 0.000 0.891 29 L HN 0.383 nan 8.230 nan 0.000 0.433 30 F N -1.153 118.845 119.950 0.080 0.000 2.095 30 F HA -0.281 4.246 4.527 -0.000 0.000 0.298 30 F C 2.420 178.283 175.800 0.104 0.000 1.104 30 F CA 2.170 60.216 58.000 0.077 0.000 1.232 30 F CB -0.980 38.063 39.000 0.071 0.000 0.987 30 F HN 0.152 nan 8.300 nan 0.000 0.475 31 F N 1.174 121.252 119.950 0.213 0.000 2.095 31 F HA -0.238 4.289 4.527 -0.000 0.000 0.298 31 F C 2.567 178.449 175.800 0.137 0.000 1.104 31 F CA 2.091 60.178 58.000 0.143 0.000 1.232 31 F CB -0.660 38.387 39.000 0.078 0.000 0.987 31 F HN 0.106 nan 8.300 nan 0.000 0.475 32 E N 0.256 120.546 120.200 0.150 0.000 2.085 32 E HA -0.335 4.015 4.350 -0.000 0.000 0.194 32 E C 2.420 179.009 176.600 -0.019 0.000 0.994 32 E CA 1.551 57.987 56.400 0.060 0.000 0.801 32 E CB -0.276 29.488 29.700 0.106 0.000 0.743 32 E HN 0.505 nan 8.360 nan 0.000 0.453 33 R N 0.349 120.833 120.500 -0.026 0.000 2.061 33 R HA -0.060 4.280 4.340 -0.000 0.000 0.230 33 R C 2.350 178.612 176.300 -0.064 0.000 1.140 33 R CA 1.644 57.717 56.100 -0.045 0.000 0.940 33 R CB -0.627 29.635 30.300 -0.064 0.000 0.839 33 R HN 0.170 nan 8.270 nan 0.000 0.429 34 A N -0.024 122.761 122.820 -0.057 0.000 2.024 34 A HA -0.181 4.139 4.320 -0.000 0.000 0.220 34 A C 2.041 179.549 177.584 -0.127 0.000 1.164 34 A CA 1.429 53.430 52.037 -0.060 0.000 0.643 34 A CB -0.837 18.167 19.000 0.007 0.000 0.806 34 A HN 0.595 nan 8.150 nan 0.000 0.451 35 F N 0.650 120.341 119.950 -0.433 0.000 2.187 35 F HA -0.053 4.474 4.527 -0.000 0.000 0.295 35 F C 1.671 177.338 175.800 -0.221 0.000 1.091 35 F CA 1.636 59.370 58.000 -0.444 0.000 1.308 35 F CB -0.066 38.461 39.000 -0.788 0.000 1.030 35 F HN 0.189 nan 8.300 nan 0.000 0.487 36 D N -0.117 120.187 120.400 -0.160 0.000 2.264 36 D HA -0.131 4.509 4.640 -0.000 0.000 0.208 36 D C 2.097 178.284 176.300 -0.188 0.000 0.966 36 D CA 0.684 54.575 54.000 -0.182 0.000 0.864 36 D CB -0.044 40.724 40.800 -0.054 0.000 0.933 36 D HN 0.375 nan 8.370 nan 0.000 0.499 37 Q N 0.065 119.773 119.800 -0.154 0.000 1.946 37 Q HA -0.025 4.315 4.340 -0.000 0.000 0.199 37 Q C 2.403 178.322 176.000 -0.135 0.000 0.979 37 Q CA 1.345 57.082 55.803 -0.110 0.000 0.834 37 Q CB -1.215 27.481 28.738 -0.072 0.000 0.899 37 Q HN 0.270 nan 8.270 nan 0.000 0.431 38 G N 1.235 109.941 108.800 -0.157 0.000 2.513 38 G HA2 -0.287 3.673 3.960 -0.000 0.000 0.219 38 G HA3 -0.287 3.673 3.960 -0.000 0.000 0.219 38 G C 1.595 176.367 174.900 -0.213 0.000 1.160 38 G CA 2.018 47.027 45.100 -0.152 0.000 0.767 38 G HN 0.472 nan 8.290 nan 0.000 0.571 39 A N 0.957 123.525 122.820 -0.420 0.000 1.865 39 A HA -0.108 4.212 4.320 -0.000 0.000 0.217 39 A C 2.139 179.610 177.584 -0.187 0.000 1.191 39 A CA 2.193 53.968 52.037 -0.437 0.000 0.623 39 A CB -0.540 17.966 19.000 -0.823 0.000 0.826 39 A HN 0.337 nan 8.150 nan 0.000 0.444 40 D N -0.008 120.300 120.400 -0.153 0.000 2.097 40 D HA -0.068 4.572 4.640 -0.000 0.000 0.195 40 D C 2.268 178.586 176.300 0.030 0.000 0.989 40 D CA 1.517 55.500 54.000 -0.028 0.000 0.827 40 D CB -0.518 40.260 40.800 -0.036 0.000 0.966 40 D HN 0.424 nan 8.370 nan 0.000 0.456 41 A N 1.261 124.070 122.820 -0.017 0.000 1.986 41 A HA -0.182 4.138 4.320 -0.000 0.000 0.220 41 A C 2.216 179.829 177.584 0.049 0.000 1.171 41 A CA 0.962 52.999 52.037 0.001 0.000 0.640 41 A CB -0.475 18.519 19.000 -0.011 0.000 0.811 41 A HN 0.150 nan 8.150 nan 0.000 0.451 42 I N -2.117 118.478 120.570 0.041 0.000 2.286 42 I HA -0.178 3.992 4.170 -0.000 0.000 0.245 42 I C 2.307 178.492 176.117 0.112 0.000 1.104 42 I CA 1.303 62.644 61.300 0.069 0.000 1.397 42 I CB -1.319 36.693 38.000 0.020 0.000 1.072 42 I HN 0.574 nan 8.210 nan 0.000 0.417 43 Y N 2.053 122.339 120.300 -0.024 0.000 2.207 43 Y HA -0.268 4.282 4.550 -0.000 0.000 0.287 43 Y C 2.490 178.391 175.900 0.002 0.000 1.156 43 Y CA 1.741 59.834 58.100 -0.013 0.000 1.182 43 Y CB 0.169 38.613 38.460 -0.027 0.000 0.979 43 Y HN 0.271 nan 8.280 nan 0.000 0.521 44 E N -1.108 119.105 120.200 0.021 0.000 2.015 44 E HA -0.251 4.099 4.350 -0.000 0.000 0.191 44 E C 1.928 178.486 176.600 -0.070 0.000 0.991 44 E CA 1.384 57.745 56.400 -0.064 0.000 0.802 44 E CB -0.485 29.188 29.700 -0.044 0.000 0.759 44 E HN 0.606 nan 8.360 nan 0.000 0.447 45 H N 0.181 119.208 119.070 -0.072 0.000 2.394 45 H HA -0.125 4.431 4.556 -0.000 0.000 0.297 45 H C 2.037 177.314 175.328 -0.085 0.000 1.113 45 H CA 1.280 57.284 56.048 -0.074 0.000 1.277 45 H CB 0.074 29.804 29.762 -0.054 0.000 1.370 45 H HN 0.099 nan 8.280 nan 0.000 0.506 46 I N -0.046 120.549 120.570 0.042 0.000 3.428 46 I HA -0.130 4.039 4.170 -0.000 0.000 0.286 46 I C 0.895 176.959 176.117 -0.089 0.000 1.287 46 I CA 0.283 61.566 61.300 -0.028 0.000 1.396 46 I CB 0.019 37.996 38.000 -0.037 0.000 1.062 46 I HN 0.326 nan 8.210 nan 0.000 0.471 47 N N 0.484 119.104 118.700 -0.134 0.000 2.477 47 N HA 0.151 4.891 4.740 -0.000 0.000 0.167 47 N C -0.262 175.190 175.510 -0.097 0.000 1.351 47 N CA 0.021 52.976 53.050 -0.158 0.000 1.087 47 N CB 0.421 38.727 38.487 -0.302 0.000 1.263 47 N HN -0.003 nan 8.380 nan 0.000 0.408 48 E N -0.689 119.453 120.200 -0.097 0.000 2.529 48 E HA -0.108 4.242 4.350 -0.000 0.000 0.283 48 E C 0.134 176.729 176.600 -0.008 0.000 1.022 48 E CA 0.263 56.634 56.400 -0.048 0.000 0.834 48 E CB -1.775 27.885 29.700 -0.067 0.000 1.371 48 E HN 0.648 nan 8.360 nan 0.000 0.399 49 G N 0.160 108.949 108.800 -0.017 0.000 2.921 49 G HA2 0.161 4.121 3.960 -0.000 0.000 0.213 49 G HA3 0.161 4.121 3.960 -0.000 0.000 0.213 49 G C 0.441 175.362 174.900 0.035 0.000 1.143 49 G CA 0.638 45.741 45.100 0.006 0.000 0.764 49 G HN 0.063 nan 8.290 nan 0.000 0.542 50 K N -0.870 119.557 120.400 0.045 0.000 2.533 50 K HA 0.655 4.975 4.320 -0.000 0.000 0.272 50 K C 0.467 177.123 176.600 0.094 0.000 0.985 50 K CA -0.667 55.661 56.287 0.068 0.000 0.876 50 K CB 0.964 33.497 32.500 0.055 0.000 1.452 50 K HN -0.012 nan 8.250 nan 0.000 0.439 51 L N -0.431 120.852 121.223 0.099 0.000 2.231 51 L HA -0.251 4.089 4.340 -0.000 0.000 0.470 51 L C 0.944 177.907 176.870 0.156 0.000 0.724 51 L CA 1.558 56.467 54.840 0.114 0.000 3.325 51 L CB -1.047 41.082 42.059 0.117 0.000 0.572 51 L HN 0.828 nan 8.230 nan 0.000 0.798 52 W N 2.411 123.709 121.300 -0.002 0.000 3.077 52 W HA -0.024 4.636 4.660 -0.000 0.000 0.245 52 W C 1.941 178.461 176.519 0.002 0.000 1.316 52 W CA 1.619 58.957 57.345 -0.012 0.000 1.537 52 W CB 0.095 29.537 29.460 -0.030 0.000 1.131 52 W HN 0.347 nan 8.180 nan 0.000 0.695 53 K N -0.260 120.188 120.400 0.079 0.000 2.103 53 K HA -0.215 4.105 4.320 -0.000 0.000 0.204 53 K C 1.933 178.542 176.600 0.016 0.000 1.052 53 K CA 2.024 58.353 56.287 0.071 0.000 0.945 53 K CB -1.923 30.662 32.500 0.143 0.000 0.722 53 K HN 0.592 nan 8.250 nan 0.000 0.443 54 H N -0.359 118.696 119.070 -0.025 0.000 2.319 54 H HA 0.072 4.627 4.556 -0.000 0.000 0.299 54 H C 2.688 177.910 175.328 -0.175 0.000 1.092 54 H CA 3.358 59.376 56.048 -0.050 0.000 1.302 54 H CB -1.101 28.640 29.762 -0.035 0.000 1.373 54 H HN 0.728 nan 8.280 nan 0.000 0.497 55 I N 0.908 121.229 120.570 -0.414 0.000 2.502 55 I HA -0.186 3.984 4.170 -0.000 0.000 0.258 55 I C 2.327 178.182 176.117 -0.438 0.000 1.172 55 I CA 2.809 63.753 61.300 -0.593 0.000 1.430 55 I CB -1.201 36.026 38.000 -1.289 0.000 1.086 55 I HN 0.606 nan 8.210 nan 0.000 0.440 56 K N -1.078 119.089 120.400 -0.388 0.000 2.054 56 K HA 0.040 4.360 4.320 -0.000 0.000 0.207 56 K C 2.132 178.543 176.600 -0.315 0.000 1.031 56 K CA 1.424 57.485 56.287 -0.377 0.000 0.952 56 K CB -0.422 31.787 32.500 -0.484 0.000 0.775 56 K HN 0.730 nan 8.250 nan 0.000 0.447 57 H N 0.328 119.355 119.070 -0.073 0.000 2.456 57 H HA -0.075 4.481 4.556 -0.000 0.000 0.296 57 H C 1.558 176.874 175.328 -0.020 0.000 1.079 57 H CA 1.674 57.699 56.048 -0.038 0.000 1.322 57 H CB 0.023 29.766 29.762 -0.031 0.000 1.388 57 H HN 0.178 nan 8.280 nan 0.000 0.538 58 K N -0.158 120.283 120.400 0.069 0.000 3.690 58 K HA 0.392 4.712 4.320 -0.000 0.000 0.291 58 K C -0.254 176.411 176.600 0.109 0.000 0.984 58 K CA -0.006 56.319 56.287 0.064 0.000 1.581 58 K CB -0.564 31.964 32.500 0.046 0.000 3.336 58 K HN 0.273 nan 8.250 nan 0.000 0.998 59 Y N 1.724 121.989 120.300 -0.057 0.000 3.165 59 Y HA -0.161 4.389 4.550 -0.000 0.000 0.187 59 Y C -0.393 175.481 175.900 -0.044 0.000 1.678 59 Y CA 0.928 58.991 58.100 -0.063 0.000 1.249 59 Y CB -1.631 36.775 38.460 -0.090 0.000 1.499 59 Y HN 0.721 nan 8.280 nan 0.000 0.461 60 E N 0.000 120.054 120.200 -0.243 0.000 2.725 60 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 60 E CA 0.000 56.248 56.400 -0.253 0.000 0.976 60 E CB 0.000 29.624 29.700 -0.126 0.000 0.812 60 E HN 0.000 nan 8.360 nan 0.000 0.440