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 3dgp_1_B DATA FIRST_RESID 2 DATA SEQUENCE ARARKGALVQ CDPSIKALIL QIDAKMSDIV LEELDDTHLL VNPSKVEFVK DATA SEQUENCE HELNRLLSKN IYN 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 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.583 177.584 -0.001 0.000 1.274 2 A CA 0.000 52.036 52.037 -0.002 0.000 0.836 2 A CB 0.000 18.999 19.000 -0.002 0.000 0.831 3 R N 0.333 120.832 120.500 -0.001 0.000 2.670 3 R HA 0.746 5.086 4.340 0.000 0.000 0.289 3 R C -1.163 175.136 176.300 -0.001 0.000 0.965 3 R CA 0.248 56.348 56.100 -0.001 0.000 0.899 3 R CB 1.945 32.245 30.300 -0.000 0.000 1.173 3 R HN 0.617 nan 8.270 nan 0.000 0.456 4 A N 3.931 126.751 122.820 -0.000 0.000 2.386 4 A HA 0.629 4.949 4.320 0.000 0.000 0.311 4 A C -1.134 176.451 177.584 0.002 0.000 1.068 4 A CA -0.901 51.136 52.037 0.000 0.000 0.743 4 A CB 1.310 20.310 19.000 0.000 0.000 1.258 4 A HN 0.875 nan 8.150 nan 0.000 0.429 5 R N 1.681 122.183 120.500 0.003 0.000 2.628 5 R HA 0.579 4.920 4.340 0.000 0.000 0.288 5 R C -1.229 175.075 176.300 0.006 0.000 0.980 5 R CA -0.730 55.372 56.100 0.004 0.000 0.891 5 R CB 1.519 31.822 30.300 0.005 0.000 1.188 5 R HN 0.553 nan 8.270 nan 0.000 0.450 6 K N 1.407 121.811 120.400 0.007 0.000 2.270 6 K HA 0.480 4.801 4.320 0.000 0.000 0.276 6 K C -0.093 176.514 176.600 0.012 0.000 1.023 6 K CA 0.208 56.500 56.287 0.009 0.000 0.955 6 K CB 1.533 34.038 32.500 0.009 0.000 0.975 6 K HN 0.869 nan 8.250 nan 0.000 0.471 7 G N -0.099 108.710 108.800 0.015 0.000 2.489 7 G HA2 0.539 4.500 3.960 0.000 0.000 0.305 7 G HA3 0.539 4.500 3.960 0.000 0.000 0.305 7 G C -1.958 172.956 174.900 0.023 0.000 1.311 7 G CA -0.722 44.389 45.100 0.019 0.000 0.813 7 G HN 0.598 nan 8.290 nan 0.000 0.480 8 A N -0.311 122.525 122.820 0.028 0.000 2.287 8 A HA 0.696 5.017 4.320 0.000 0.000 0.317 8 A C -0.691 176.916 177.584 0.038 0.000 1.220 8 A CA -0.511 51.544 52.037 0.031 0.000 0.835 8 A CB 1.329 20.349 19.000 0.033 0.000 1.180 8 A HN 1.451 nan 8.150 nan 0.000 0.500 9 L N 3.819 125.068 121.223 0.043 0.000 2.331 9 L HA 0.564 4.904 4.340 0.000 0.000 0.278 9 L C -0.611 176.297 176.870 0.064 0.000 1.106 9 L CA 0.308 55.187 54.840 0.065 0.000 0.824 9 L CB 1.202 43.305 42.059 0.074 0.000 1.142 9 L HN 0.399 nan 8.230 nan 0.000 0.443 10 V N 5.604 125.557 119.914 0.065 0.000 2.409 10 V HA 0.417 4.538 4.120 0.000 0.000 0.291 10 V C -0.286 175.799 176.094 -0.016 0.000 1.020 10 V CA -0.595 61.719 62.300 0.024 0.000 0.848 10 V CB 1.338 33.168 31.823 0.011 0.000 0.990 10 V HN 0.837 nan 8.190 nan 0.000 0.430 11 Q N 4.140 123.895 119.800 -0.076 0.000 2.307 11 Q HA 0.689 5.029 4.340 0.000 0.000 0.262 11 Q C -0.799 175.080 176.000 -0.202 0.000 0.961 11 Q CA -0.383 55.250 55.803 -0.283 0.000 0.882 11 Q CB 1.632 30.249 28.738 -0.202 0.000 1.264 11 Q HN 1.039 nan 8.270 nan 0.000 0.446 12 C N 0.683 119.844 119.300 -0.232 0.000 3.321 12 C HA 0.603 5.064 4.460 0.000 0.000 0.329 12 C C -0.701 174.217 174.990 -0.119 0.000 1.394 12 C CA -1.177 57.762 59.018 -0.132 0.000 1.291 12 C CB 0.434 28.122 27.740 -0.087 0.000 1.606 12 C HN 1.005 nan 8.230 nan 0.000 0.463 13 D N 0.666 121.020 120.400 -0.076 0.000 2.357 13 D HA 0.393 5.034 4.640 0.000 0.000 0.242 13 D C -1.840 174.434 176.300 -0.044 0.000 1.153 13 D CA -0.924 53.043 54.000 -0.056 0.000 0.918 13 D CB 0.314 41.091 40.800 -0.039 0.000 1.181 13 D HN 0.330 nan 8.370 nan 0.000 0.435 14 P HA -0.248 nan 4.420 nan 0.000 0.217 14 P C 1.340 178.631 177.300 -0.016 0.000 1.151 14 P CA 2.063 65.151 63.100 -0.019 0.000 0.849 14 P CB -0.092 31.602 31.700 -0.011 0.000 0.787 15 S N -1.455 114.235 115.700 -0.017 0.000 2.387 15 S HA -0.098 4.373 4.470 0.000 0.000 0.226 15 S C 1.935 176.526 174.600 -0.015 0.000 1.026 15 S CA 0.936 59.128 58.200 -0.013 0.000 0.972 15 S CB -1.272 61.921 63.200 -0.012 0.000 0.814 15 S HN -0.062 nan 8.310 nan 0.000 0.477 16 I N 2.362 122.918 120.570 -0.022 0.000 2.353 16 I HA -0.047 4.124 4.170 0.000 0.000 0.248 16 I C 2.633 178.738 176.117 -0.021 0.000 1.119 16 I CA 1.240 62.525 61.300 -0.025 0.000 1.417 16 I CB -1.116 36.862 38.000 -0.035 0.000 1.078 16 I HN 0.439 nan 8.210 nan 0.000 0.421 17 K N 1.528 121.914 120.400 -0.022 0.000 2.032 17 K HA -0.199 4.121 4.320 0.000 0.000 0.209 17 K C 2.215 178.813 176.600 -0.002 0.000 1.048 17 K CA 1.817 58.096 56.287 -0.013 0.000 0.927 17 K CB -0.013 32.479 32.500 -0.014 0.000 0.712 17 K HN 0.225 nan 8.250 nan 0.000 0.441 18 A N 1.454 124.273 122.820 -0.002 0.000 1.908 18 A HA -0.165 4.155 4.320 0.000 0.000 0.218 18 A C 2.169 179.757 177.584 0.005 0.000 1.181 18 A CA 1.471 53.510 52.037 0.003 0.000 0.627 18 A CB -0.622 18.378 19.000 0.001 0.000 0.818 18 A HN 0.358 nan 8.150 nan 0.000 0.445 19 L N -0.806 120.417 121.223 0.001 0.000 2.056 19 L HA -0.148 4.193 4.340 0.000 0.000 0.207 19 L C 2.471 179.346 176.870 0.008 0.000 1.078 19 L CA 1.155 55.997 54.840 0.002 0.000 0.749 19 L CB -0.438 41.617 42.059 -0.007 0.000 0.901 19 L HN 0.392 nan 8.230 nan 0.000 0.433 20 I N -0.357 120.217 120.570 0.007 0.000 2.286 20 I HA -0.311 3.859 4.170 0.000 0.000 0.248 20 I C 2.402 178.539 176.117 0.033 0.000 1.115 20 I CA 1.201 62.513 61.300 0.020 0.000 1.392 20 I CB -0.200 37.810 38.000 0.016 0.000 1.065 20 I HN 0.222 nan 8.210 nan 0.000 0.418 21 L N 0.068 121.306 121.223 0.025 0.000 2.079 21 L HA -0.261 4.079 4.340 0.000 0.000 0.210 21 L C 2.655 179.544 176.870 0.031 0.000 1.081 21 L CA 1.487 56.344 54.840 0.028 0.000 0.752 21 L CB -0.593 41.479 42.059 0.020 0.000 0.896 21 L HN 0.346 nan 8.230 nan 0.000 0.433 22 Q N -0.128 119.689 119.800 0.029 0.000 2.079 22 Q HA -0.183 4.157 4.340 0.000 0.000 0.200 22 Q C 2.341 178.369 176.000 0.047 0.000 0.974 22 Q CA 1.397 57.219 55.803 0.032 0.000 0.840 22 Q CB -0.106 28.647 28.738 0.025 0.000 0.898 22 Q HN 0.541 nan 8.270 nan 0.000 0.430 23 I N 0.932 121.536 120.570 0.057 0.000 2.163 23 I HA -0.306 3.864 4.170 0.000 0.000 0.243 23 I C 2.110 178.293 176.117 0.110 0.000 1.085 23 I CA 1.611 62.970 61.300 0.098 0.000 1.347 23 I CB -0.336 37.728 38.000 0.106 0.000 1.044 23 I HN 0.240 nan 8.210 nan 0.000 0.408 24 D N 0.910 121.360 120.400 0.084 0.000 2.123 24 D HA -0.204 4.436 4.640 0.000 0.000 0.196 24 D C 2.156 178.484 176.300 0.047 0.000 0.992 24 D CA 1.534 55.573 54.000 0.065 0.000 0.833 24 D CB 0.050 40.880 40.800 0.050 0.000 0.954 24 D HN 0.322 nan 8.370 nan 0.000 0.455 25 A N 0.106 122.951 122.820 0.041 0.000 1.972 25 A HA -0.180 4.140 4.320 0.000 0.000 0.219 25 A C 2.111 179.714 177.584 0.032 0.000 1.169 25 A CA 1.340 53.396 52.037 0.031 0.000 0.635 25 A CB -0.377 18.639 19.000 0.027 0.000 0.810 25 A HN 0.204 nan 8.150 nan 0.000 0.446 26 K N -1.398 119.029 120.400 0.045 0.000 2.044 26 K HA 0.035 4.355 4.320 0.000 0.000 0.204 26 K C 1.692 178.316 176.600 0.039 0.000 1.049 26 K CA 1.275 57.590 56.287 0.046 0.000 0.945 26 K CB -0.148 32.391 32.500 0.065 0.000 0.724 26 K HN 0.373 nan 8.250 nan 0.000 0.440 27 M N 0.633 120.261 119.600 0.047 0.000 2.516 27 M HA 0.066 4.546 4.480 0.000 0.000 0.259 27 M C 0.441 176.730 176.300 -0.018 0.000 1.146 27 M CA 0.384 55.689 55.300 0.009 0.000 1.122 27 M CB -0.338 32.268 32.600 0.009 0.000 1.341 27 M HN 0.160 nan 8.290 nan 0.000 0.478 28 S N 1.581 117.284 115.700 0.004 0.000 3.760 28 S HA -0.228 4.242 4.470 0.000 0.000 0.734 28 S C 0.301 174.892 174.600 -0.015 0.000 1.581 28 S CA 0.432 58.630 58.200 -0.002 0.000 1.575 28 S CB -1.077 62.119 63.200 -0.007 0.000 0.391 28 S HN 0.568 nan 8.310 nan 0.000 0.901 29 D N -0.886 119.509 120.400 -0.008 0.000 3.041 29 D HA -0.153 4.487 4.640 0.000 0.000 0.220 29 D C 0.517 176.814 176.300 -0.004 0.000 1.157 29 D CA 1.699 55.692 54.000 -0.013 0.000 0.876 29 D CB -1.214 39.567 40.800 -0.033 0.000 1.107 29 D HN 0.594 nan 8.370 nan 0.000 0.422 30 I N -0.968 119.612 120.570 0.017 0.000 2.962 30 I HA 0.080 4.250 4.170 0.000 0.000 0.246 30 I C 1.198 177.341 176.117 0.043 0.000 1.091 30 I CA 0.364 61.690 61.300 0.044 0.000 1.469 30 I CB -0.647 37.403 38.000 0.084 0.000 1.324 30 I HN -0.128 nan 8.210 nan 0.000 0.461 31 V N 3.294 123.231 119.914 0.039 0.000 2.461 31 V HA 0.177 4.297 4.120 0.000 0.000 0.275 31 V C 1.275 177.385 176.094 0.026 0.000 1.047 31 V CA 0.009 62.330 62.300 0.035 0.000 0.955 31 V CB 1.789 33.632 31.823 0.034 0.000 0.988 31 V HN 0.209 nan 8.190 nan 0.000 0.471 32 L N 3.036 124.275 121.223 0.025 0.000 2.253 32 L HA 0.359 4.699 4.340 0.000 0.000 0.205 32 L C 0.814 177.696 176.870 0.019 0.000 1.078 32 L CA 0.853 55.705 54.840 0.020 0.000 0.805 32 L CB 0.222 42.292 42.059 0.019 0.000 0.963 32 L HN 0.613 nan 8.230 nan 0.000 0.459 33 E N -0.262 119.952 120.200 0.023 0.000 2.335 33 E HA 0.220 4.570 4.350 0.000 0.000 0.280 33 E C -1.189 175.429 176.600 0.029 0.000 0.918 33 E CA -0.394 56.020 56.400 0.022 0.000 0.765 33 E CB 2.290 32.002 29.700 0.020 0.000 1.218 33 E HN 0.071 nan 8.360 nan 0.000 0.425 34 E N 3.012 123.228 120.200 0.027 0.000 2.223 34 E HA 0.149 4.499 4.350 0.000 0.000 0.282 34 E C 0.540 177.162 176.600 0.036 0.000 1.046 34 E CA 0.054 56.474 56.400 0.033 0.000 0.857 34 E CB 1.071 30.787 29.700 0.028 0.000 1.055 34 E HN 0.394 nan 8.360 nan 0.000 0.409 35 L N 2.244 123.499 121.223 0.053 0.000 2.269 35 L HA 0.081 4.421 4.340 0.000 0.000 0.200 35 L C 0.618 177.517 176.870 0.048 0.000 1.069 35 L CA 0.507 55.375 54.840 0.046 0.000 0.804 35 L CB 0.022 42.113 42.059 0.054 0.000 0.987 35 L HN 0.602 nan 8.230 nan 0.000 0.468 36 D N -3.723 116.730 120.400 0.088 0.000 2.970 36 D HA 0.032 4.672 4.640 0.000 0.000 0.344 36 D C -0.124 176.229 176.300 0.087 0.000 1.365 36 D CA -0.516 53.533 54.000 0.083 0.000 0.910 36 D CB 0.046 40.894 40.800 0.079 0.000 1.445 36 D HN -0.292 nan 8.370 nan 0.000 0.532 37 D N -0.967 119.476 120.400 0.072 0.000 2.309 37 D HA -0.013 4.627 4.640 0.000 0.000 0.212 37 D C 1.097 177.412 176.300 0.024 0.000 0.968 37 D CA 2.103 56.128 54.000 0.042 0.000 0.882 37 D CB -0.161 40.658 40.800 0.031 0.000 0.918 37 D HN 0.581 nan 8.370 nan 0.000 0.503 38 T N -3.284 111.296 114.554 0.043 0.000 3.231 38 T HA 0.223 4.573 4.350 0.000 0.000 0.292 38 T C -0.102 174.403 174.700 -0.325 0.000 1.001 38 T CA -0.560 61.475 62.100 -0.108 0.000 0.920 38 T CB -0.001 68.783 68.868 -0.141 0.000 1.140 38 T HN -0.034 nan 8.240 nan 0.000 0.525 39 H N 0.004 119.076 119.070 0.003 0.000 2.865 39 H HA 0.750 5.306 4.556 0.000 0.000 0.362 39 H C -1.173 174.159 175.328 0.006 0.000 1.114 39 H CA -0.703 55.348 56.048 0.004 0.000 1.208 39 H CB 1.735 31.499 29.762 0.004 0.000 1.727 39 H HN 0.120 nan 8.280 nan 0.000 0.534 40 L N 2.175 123.467 121.223 0.115 0.000 2.371 40 L HA 0.420 4.760 4.340 0.000 0.000 0.262 40 L C -1.105 175.807 176.870 0.070 0.000 1.006 40 L CA -1.126 53.758 54.840 0.073 0.000 0.818 40 L CB 2.375 44.460 42.059 0.043 0.000 1.354 40 L HN 0.305 nan 8.230 nan 0.000 0.415 41 L N 2.527 123.781 121.223 0.052 0.000 2.257 41 L HA 0.601 4.942 4.340 0.000 0.000 0.290 41 L C -0.662 176.230 176.870 0.037 0.000 1.044 41 L CA -0.059 54.806 54.840 0.042 0.000 0.810 41 L CB 1.444 43.522 42.059 0.032 0.000 1.193 41 L HN 0.259 nan 8.230 nan 0.000 0.425 42 V N 4.081 124.018 119.914 0.038 0.000 2.815 42 V HA 0.403 4.523 4.120 0.000 0.000 0.314 42 V C 0.044 176.160 176.094 0.036 0.000 1.064 42 V CA -1.115 61.209 62.300 0.040 0.000 0.952 42 V CB 1.901 33.752 31.823 0.047 0.000 1.020 42 V HN 0.788 nan 8.190 nan 0.000 0.439 43 N N 4.373 123.094 118.700 0.035 0.000 2.374 43 N HA 0.035 4.775 4.740 0.000 0.000 0.269 43 N C -1.715 173.816 175.510 0.035 0.000 1.310 43 N CA -1.078 51.989 53.050 0.028 0.000 0.877 43 N CB 1.370 39.870 38.487 0.021 0.000 1.096 43 N HN 0.287 nan 8.380 nan 0.000 0.484 44 P HA -0.121 nan 4.420 nan 0.000 0.219 44 P C 1.032 178.355 177.300 0.038 0.000 1.146 44 P CA 1.236 64.356 63.100 0.032 0.000 0.808 44 P CB 0.031 31.746 31.700 0.025 0.000 0.779 45 S N -1.737 113.982 115.700 0.032 0.000 2.607 45 S HA 0.033 4.503 4.470 0.000 0.000 0.224 45 S C 1.390 176.021 174.600 0.052 0.000 0.969 45 S CA 0.557 58.777 58.200 0.033 0.000 0.927 45 S CB -0.585 62.623 63.200 0.013 0.000 0.772 45 S HN 0.039 nan 8.310 nan 0.000 0.533 46 K N 0.663 121.105 120.400 0.070 0.000 2.402 46 K HA 0.373 4.694 4.320 0.000 0.000 0.204 46 K C 1.435 178.141 176.600 0.177 0.000 1.056 46 K CA 0.109 56.471 56.287 0.124 0.000 1.069 46 K CB 0.110 32.666 32.500 0.095 0.000 0.888 46 K HN 0.281 nan 8.250 nan 0.000 0.546 47 V N 1.848 121.832 119.914 0.116 0.000 2.295 47 V HA -0.220 3.900 4.120 0.000 0.000 0.246 47 V C 2.127 178.281 176.094 0.099 0.000 1.049 47 V CA 1.806 64.161 62.300 0.091 0.000 1.024 47 V CB -0.149 31.708 31.823 0.057 0.000 0.648 47 V HN 0.268 nan 8.190 nan 0.000 0.447 48 E N -0.465 119.812 120.200 0.129 0.000 2.077 48 E HA -0.213 4.137 4.350 0.000 0.000 0.193 48 E C 1.992 178.749 176.600 0.262 0.000 0.989 48 E CA 1.315 57.814 56.400 0.164 0.000 0.800 48 E CB -0.498 29.321 29.700 0.198 0.000 0.746 48 E HN 0.627 nan 8.360 nan 0.000 0.452 49 F N 1.678 121.707 119.950 0.131 0.000 2.091 49 F HA -0.249 4.278 4.527 0.000 0.000 0.299 49 F C 2.258 178.117 175.800 0.098 0.000 1.103 49 F CA 1.238 59.307 58.000 0.115 0.000 1.228 49 F CB -0.364 38.670 39.000 0.057 0.000 0.984 49 F HN -0.197 nan 8.300 nan 0.000 0.477 50 V N 0.709 120.661 119.914 0.062 0.000 2.343 50 V HA -0.325 3.795 4.120 0.000 0.000 0.247 50 V C 2.416 178.430 176.094 -0.134 0.000 1.051 50 V CA 2.349 64.615 62.300 -0.057 0.000 1.036 50 V CB -0.680 31.182 31.823 0.065 0.000 0.654 50 V HN 0.313 nan 8.190 nan 0.000 0.451 51 K N -1.224 119.118 120.400 -0.097 0.000 2.057 51 K HA -0.155 4.165 4.320 0.000 0.000 0.207 51 K C 2.205 178.671 176.600 -0.224 0.000 1.049 51 K CA 1.430 57.622 56.287 -0.158 0.000 0.931 51 K CB -0.294 32.097 32.500 -0.181 0.000 0.714 51 K HN 0.557 nan 8.250 nan 0.000 0.440 52 H N 0.305 119.282 119.070 -0.155 0.000 2.353 52 H HA -0.115 4.441 4.556 0.000 0.000 0.300 52 H C 2.162 177.350 175.328 -0.233 0.000 1.090 52 H CA 1.533 57.481 56.048 -0.167 0.000 1.327 52 H CB 0.147 29.822 29.762 -0.145 0.000 1.383 52 H HN 0.237 nan 8.280 nan 0.000 0.508 53 E N 1.223 121.251 120.200 -0.287 0.000 2.072 53 E HA -0.091 4.259 4.350 0.000 0.000 0.191 53 E C 2.482 178.979 176.600 -0.171 0.000 0.985 53 E CA 0.592 56.796 56.400 -0.327 0.000 0.801 53 E CB -0.391 28.947 29.700 -0.603 0.000 0.750 53 E HN 0.340 nan 8.360 nan 0.000 0.452 54 L N 0.450 121.583 121.223 -0.150 0.000 2.012 54 L HA -0.205 4.135 4.340 0.000 0.000 0.210 54 L C 2.433 179.258 176.870 -0.076 0.000 1.073 54 L CA 1.661 56.445 54.840 -0.094 0.000 0.748 54 L CB -0.606 41.403 42.059 -0.084 0.000 0.891 54 L HN 0.258 nan 8.230 nan 0.000 0.431 55 N N 0.078 118.727 118.700 -0.086 0.000 2.149 55 N HA -0.244 4.496 4.740 0.000 0.000 0.188 55 N C 1.925 177.411 175.510 -0.041 0.000 1.019 55 N CA 1.283 54.296 53.050 -0.062 0.000 0.857 55 N CB 0.018 38.463 38.487 -0.069 0.000 0.997 55 N HN 0.040 nan 8.380 nan 0.000 0.426 56 R N -0.018 120.456 120.500 -0.044 0.000 2.066 56 R HA 0.114 4.454 4.340 0.000 0.000 0.232 56 R C 2.113 178.395 176.300 -0.029 0.000 1.131 56 R CA 0.984 57.065 56.100 -0.032 0.000 0.955 56 R CB -0.422 29.855 30.300 -0.038 0.000 0.851 56 R HN 0.260 nan 8.270 nan 0.000 0.432 57 L N -0.095 121.107 121.223 -0.036 0.000 2.042 57 L HA -0.224 4.116 4.340 0.000 0.000 0.210 57 L C 1.866 178.730 176.870 -0.011 0.000 1.076 57 L CA 1.054 55.881 54.840 -0.021 0.000 0.749 57 L CB -0.346 41.699 42.059 -0.024 0.000 0.893 57 L HN 0.211 nan 8.230 nan 0.000 0.432 58 L N -1.035 120.177 121.223 -0.018 0.000 2.102 58 L HA -0.078 4.262 4.340 0.000 0.000 0.202 58 L C 2.761 179.626 176.870 -0.009 0.000 1.076 58 L CA 1.754 56.587 54.840 -0.011 0.000 0.761 58 L CB -0.789 41.259 42.059 -0.019 0.000 0.921 58 L HN 0.279 nan 8.230 nan 0.000 0.444 59 S N -1.492 114.199 115.700 -0.015 0.000 2.436 59 S HA -0.036 4.434 4.470 0.000 0.000 0.228 59 S C 1.652 176.243 174.600 -0.014 0.000 1.014 59 S CA 0.498 58.690 58.200 -0.014 0.000 0.950 59 S CB -0.095 63.096 63.200 -0.015 0.000 0.784 59 S HN 0.222 nan 8.310 nan 0.000 0.504 60 K N 1.719 122.109 120.400 -0.017 0.000 2.358 60 K HA 0.264 4.585 4.320 0.000 0.000 0.197 60 K C 0.129 176.710 176.600 -0.031 0.000 1.025 60 K CA -0.221 56.052 56.287 -0.024 0.000 1.104 60 K CB -0.508 31.979 32.500 -0.022 0.000 0.855 60 K HN 0.367 nan 8.250 nan 0.000 0.531 61 N N 2.652 121.342 118.700 -0.017 0.000 2.374 61 N HA -0.099 4.641 4.740 0.000 0.000 0.269 61 N C 1.118 176.591 175.510 -0.062 0.000 1.310 61 N CA 0.082 53.127 53.050 -0.008 0.000 0.877 61 N CB 0.449 38.959 38.487 0.039 0.000 1.096 61 N HN 0.216 nan 8.380 nan 0.000 0.484 62 I N 1.355 121.816 120.570 -0.181 0.000 2.916 62 I HA -0.078 4.092 4.170 0.000 0.000 0.267 62 I C -0.312 175.566 176.117 -0.399 0.000 1.263 62 I CA 0.809 61.913 61.300 -0.326 0.000 1.471 62 I CB -0.320 37.407 38.000 -0.455 0.000 1.089 62 I HN 0.268 nan 8.210 nan 0.000 0.468 63 Y N 2.149 122.447 120.300 -0.004 0.000 2.850 63 Y HA 0.475 5.026 4.550 0.000 0.000 0.360 63 Y C -0.036 175.861 175.900 -0.005 0.000 1.174 63 Y CA -0.840 57.257 58.100 -0.004 0.000 1.373 63 Y CB -0.591 37.867 38.460 -0.003 0.000 1.487 63 Y HN 0.153 nan 8.280 nan 0.000 0.553 64 N N 0.000 118.745 118.700 0.075 0.000 1.763 64 N 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