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 3hp3_1_D DATA FIRST_RESID 4 DATA SEQUENCE SLSYRcPcRF FESHVARANV KHLKILNTPN cALQIVARLK NNNRQVcIDP DATA SEQUENCE KLKWIQEYLE KALN 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 S HA 0.000 nan 4.470 nan 0.000 0.327 4 S C 0.000 174.627 174.600 0.046 0.000 1.055 4 S CA 0.000 58.222 58.200 0.037 0.000 1.107 4 S CB 0.000 63.220 63.200 0.034 0.000 0.593 5 L N 2.564 123.807 121.223 0.033 0.000 2.450 5 L HA 0.098 4.439 4.340 0.002 0.000 0.224 5 L C 2.540 179.432 176.870 0.037 0.000 1.149 5 L CA 1.768 56.624 54.840 0.027 0.000 0.816 5 L CB -0.658 41.411 42.059 0.017 0.000 0.932 5 L HN 0.505 nan 8.230 nan 0.000 0.449 6 S N -1.128 114.608 115.700 0.059 0.000 2.338 6 S HA -0.187 4.284 4.470 0.002 0.000 0.218 6 S C 0.747 175.415 174.600 0.114 0.000 1.032 6 S CA 0.483 58.729 58.200 0.077 0.000 0.999 6 S CB -0.181 63.068 63.200 0.081 0.000 0.905 6 S HN 0.359 nan 8.310 nan 0.000 0.439 7 Y N 2.693 122.993 120.300 0.001 0.000 2.419 7 Y HA 0.639 5.190 4.550 0.002 0.000 0.328 7 Y C -0.153 175.747 175.900 -0.000 0.000 1.162 7 Y CA -1.086 57.014 58.100 0.001 0.000 1.174 7 Y CB 0.974 39.434 38.460 0.001 0.000 1.228 7 Y HN 0.447 nan 8.280 nan 0.000 0.473 8 R N 2.996 123.065 120.500 -0.717 0.000 2.663 8 R HA 0.612 4.953 4.340 0.002 0.000 0.267 8 R C -1.803 174.131 176.300 -0.610 0.000 1.038 8 R CA -0.858 54.966 56.100 -0.461 0.000 0.886 8 R CB 0.242 30.410 30.300 -0.220 0.000 1.249 8 R HN 0.669 nan 8.270 nan 0.000 0.463 9 c N 2.648 121.058 118.600 -0.317 0.000 2.652 9 c HA 0.227 4.798 4.570 0.002 0.000 0.412 9 c C -0.467 173.518 174.090 -0.175 0.000 1.294 9 c CA -0.900 55.301 56.329 -0.214 0.000 2.127 9 c CB 0.645 43.103 42.510 -0.086 0.000 2.691 9 c HN 0.724 nan 8.230 nan 0.000 0.615 10 P HA 0.008 nan 4.420 nan 0.000 0.233 10 P C -0.152 177.093 177.300 -0.091 0.000 1.167 10 P CA 0.842 63.883 63.100 -0.098 0.000 0.770 10 P CB 0.051 31.719 31.700 -0.053 0.000 0.837 11 c N 1.049 119.591 118.600 -0.096 0.000 2.293 11 c HA 0.376 4.947 4.570 0.002 0.000 0.323 11 c C 1.950 175.930 174.090 -0.184 0.000 1.240 11 c CA -0.662 55.583 56.329 -0.140 0.000 1.497 11 c CB 0.708 43.166 42.510 -0.088 0.000 2.171 11 c HN 0.204 nan 8.230 nan 0.000 0.465 12 R N 1.471 121.863 120.500 -0.179 0.000 2.148 12 R HA 0.085 4.426 4.340 0.002 0.000 0.227 12 R C 0.097 176.420 176.300 0.037 0.000 1.103 12 R CA 1.282 57.353 56.100 -0.047 0.000 0.983 12 R CB 0.169 30.517 30.300 0.079 0.000 0.874 12 R HN 0.832 nan 8.270 nan 0.000 0.451 13 F N -4.422 115.364 119.950 -0.273 0.000 2.944 13 F HA 0.333 4.861 4.527 0.002 0.000 0.324 13 F C -1.682 173.906 175.800 -0.354 0.000 1.151 13 F CA -2.015 55.742 58.000 -0.404 0.000 0.883 13 F CB 0.516 39.398 39.000 -0.197 0.000 1.341 13 F HN -0.342 nan 8.300 nan 0.000 0.456 14 F N 1.490 121.539 119.950 0.165 0.000 2.420 14 F HA 0.442 4.970 4.527 0.002 0.000 0.342 14 F C 0.296 176.197 175.800 0.168 0.000 1.113 14 F CA -0.868 57.155 58.000 0.039 0.000 1.059 14 F CB 1.446 40.471 39.000 0.040 0.000 1.128 14 F HN 0.320 nan 8.300 nan 0.000 0.475 15 E N 2.016 122.357 120.200 0.234 0.000 2.338 15 E HA 0.207 4.558 4.350 0.002 0.000 0.272 15 E C -0.357 176.370 176.600 0.212 0.000 1.029 15 E CA -0.356 56.194 56.400 0.251 0.000 0.872 15 E CB 1.366 31.152 29.700 0.142 0.000 1.015 15 E HN 0.612 nan 8.360 nan 0.000 0.417 16 S N 1.895 117.720 115.700 0.208 0.000 2.687 16 S HA 0.185 4.656 4.470 0.002 0.000 0.283 16 S C 0.395 175.074 174.600 0.131 0.000 1.170 16 S CA -0.743 57.503 58.200 0.075 0.000 1.008 16 S CB 0.635 63.838 63.200 0.005 0.000 1.026 16 S HN 0.722 nan 8.310 nan 0.000 0.541 17 H N -2.004 117.135 119.070 0.116 0.000 2.781 17 H HA -0.118 4.439 4.556 0.002 0.000 0.301 17 H C -0.540 174.843 175.328 0.092 0.000 1.124 17 H CA 0.699 56.804 56.048 0.094 0.000 1.154 17 H CB -2.368 27.434 29.762 0.066 0.000 1.355 17 H HN 0.439 nan 8.280 nan 0.000 0.385 18 V N 0.884 120.912 119.914 0.190 0.000 2.439 18 V HA 0.363 4.484 4.120 0.002 0.000 0.271 18 V C 0.978 177.160 176.094 0.147 0.000 1.040 18 V CA 0.308 62.707 62.300 0.166 0.000 1.002 18 V CB 1.202 33.130 31.823 0.175 0.000 1.000 18 V HN 0.528 nan 8.190 nan 0.000 0.477 19 A N 5.206 128.028 122.820 0.004 0.000 2.289 19 A HA 0.511 4.832 4.320 0.002 0.000 0.298 19 A C 1.330 178.654 177.584 -0.433 0.000 1.208 19 A CA -0.501 51.425 52.037 -0.185 0.000 0.845 19 A CB 0.427 19.351 19.000 -0.127 0.000 1.125 19 A HN 0.913 nan 8.150 nan 0.000 0.517 20 R N 2.970 122.850 120.500 -1.033 0.000 2.234 20 R HA -0.303 4.038 4.340 0.002 0.000 0.262 20 R C 1.695 177.613 176.300 -0.635 0.000 1.150 20 R CA 3.142 58.390 56.100 -1.419 0.000 0.981 20 R CB -0.835 28.606 30.300 -1.432 0.000 0.899 20 R HN 0.867 nan 8.270 nan 0.000 0.458 21 A N -0.698 121.883 122.820 -0.399 0.000 2.015 21 A HA -0.085 4.237 4.320 0.002 0.000 0.219 21 A C 1.984 179.475 177.584 -0.155 0.000 1.163 21 A CA 1.529 53.431 52.037 -0.225 0.000 0.646 21 A CB -0.617 18.286 19.000 -0.162 0.000 0.806 21 A HN 0.680 nan 8.150 nan 0.000 0.448 22 N N -0.354 118.258 118.700 -0.147 0.000 2.398 22 N HA 0.067 4.808 4.740 0.002 0.000 0.188 22 N C 0.122 175.605 175.510 -0.045 0.000 1.122 22 N CA 0.361 53.367 53.050 -0.073 0.000 0.866 22 N CB 0.228 38.688 38.487 -0.044 0.000 0.970 22 N HN 0.359 nan 8.380 nan 0.000 0.462 23 V N -1.064 118.809 119.914 -0.067 0.000 2.427 23 V HA 0.337 4.458 4.120 0.002 0.000 0.286 23 V C 0.724 176.816 176.094 -0.003 0.000 1.034 23 V CA -0.567 61.730 62.300 -0.005 0.000 0.893 23 V CB 1.816 33.675 31.823 0.061 0.000 0.982 23 V HN -0.041 nan 8.190 nan 0.000 0.452 24 K N 2.176 122.599 120.400 0.039 0.000 2.242 24 K HA 0.211 4.532 4.320 0.002 0.000 0.200 24 K C 0.511 177.185 176.600 0.123 0.000 1.050 24 K CA 0.289 56.612 56.287 0.060 0.000 0.981 24 K CB 0.175 32.711 32.500 0.060 0.000 0.795 24 K HN 0.941 nan 8.250 nan 0.000 0.477 25 H N -0.636 118.440 119.070 0.010 0.000 3.046 25 H HA 0.322 4.879 4.556 0.002 0.000 0.363 25 H C -1.818 173.522 175.328 0.020 0.000 1.203 25 H CA -0.659 55.399 56.048 0.017 0.000 1.169 25 H CB 1.222 30.993 29.762 0.016 0.000 1.851 25 H HN -0.055 nan 8.280 nan 0.000 0.546 26 L N 3.641 124.614 121.223 -0.416 0.000 2.365 26 L HA 0.470 4.811 4.340 0.002 0.000 0.273 26 L C -0.532 176.179 176.870 -0.265 0.000 1.000 26 L CA -0.607 54.101 54.840 -0.219 0.000 0.819 26 L CB 2.262 44.221 42.059 -0.167 0.000 1.284 26 L HN 0.417 nan 8.230 nan 0.000 0.418 27 K N 2.923 123.296 120.400 -0.045 0.000 2.482 27 K HA 0.573 4.894 4.320 0.002 0.000 0.251 27 K C -1.223 175.383 176.600 0.010 0.000 0.936 27 K CA -0.547 55.755 56.287 0.024 0.000 0.791 27 K CB 1.872 34.464 32.500 0.152 0.000 1.213 27 K HN 0.450 nan 8.250 nan 0.000 0.428 28 I N 4.538 125.114 120.570 0.009 0.000 2.416 28 I HA 0.104 4.276 4.170 0.002 0.000 0.288 28 I C -0.588 175.542 176.117 0.022 0.000 1.051 28 I CA -0.537 60.766 61.300 0.005 0.000 1.375 28 I CB 0.607 38.607 38.000 -0.000 0.000 1.407 28 I HN 0.376 nan 8.210 nan 0.000 0.516 29 L N 7.316 128.552 121.223 0.022 0.000 2.272 29 L HA 0.349 4.690 4.340 0.002 0.000 0.289 29 L C -0.065 176.825 176.870 0.034 0.000 1.032 29 L CA 0.020 54.879 54.840 0.031 0.000 0.810 29 L CB 0.793 42.871 42.059 0.031 0.000 1.205 29 L HN 0.451 nan 8.230 nan 0.000 0.422 30 N N 1.578 120.301 118.700 0.038 0.000 2.841 30 N HA 0.216 4.958 4.740 0.002 0.000 0.257 30 N C -0.797 174.747 175.510 0.056 0.000 1.396 30 N CA -0.281 52.793 53.050 0.041 0.000 0.823 30 N CB 0.656 39.160 38.487 0.029 0.000 1.162 30 N HN 0.641 nan 8.380 nan 0.000 0.503 31 T N -0.452 114.150 114.554 0.079 0.000 2.922 31 T HA 0.604 4.955 4.350 0.002 0.000 0.285 31 T C -2.518 172.265 174.700 0.138 0.000 1.005 31 T CA -1.813 60.363 62.100 0.127 0.000 1.061 31 T CB 1.325 70.298 68.868 0.176 0.000 1.007 31 T HN 0.090 nan 8.240 nan 0.000 0.502 32 P HA 0.228 nan 4.420 nan 0.000 0.266 32 P C 0.148 177.509 177.300 0.101 0.000 1.195 32 P CA 0.079 63.205 63.100 0.043 0.000 0.768 32 P CB 0.081 31.733 31.700 -0.081 0.000 0.838 33 N N -1.268 117.470 118.700 0.065 0.000 2.708 33 N HA -0.158 4.583 4.740 0.002 0.000 0.251 33 N C -0.848 174.737 175.510 0.126 0.000 1.123 33 N CA 0.837 53.939 53.050 0.088 0.000 0.739 33 N CB -1.979 36.556 38.487 0.080 0.000 1.113 33 N HN 0.359 nan 8.380 nan 0.000 0.561 34 c N -0.224 118.446 118.600 0.116 0.000 2.634 34 c HA 0.835 5.406 4.570 0.002 0.000 0.313 34 c C 1.091 175.223 174.090 0.069 0.000 1.198 34 c CA -1.002 55.383 56.329 0.093 0.000 1.605 34 c CB 1.467 44.035 42.510 0.097 0.000 2.196 34 c HN 0.523 nan 8.230 nan 0.000 0.486 35 A N 1.552 124.410 122.820 0.063 0.000 2.466 35 A HA 0.439 4.761 4.320 0.002 0.000 0.238 35 A C -0.158 177.464 177.584 0.063 0.000 1.074 35 A CA -0.119 51.956 52.037 0.064 0.000 0.774 35 A CB 0.058 19.109 19.000 0.085 0.000 1.015 35 A HN 0.927 nan 8.150 nan 0.000 0.498 36 L N 1.194 122.445 121.223 0.046 0.000 2.525 36 L HA 0.120 4.461 4.340 0.002 0.000 0.278 36 L C 0.053 176.949 176.870 0.043 0.000 1.218 36 L CA 0.883 55.743 54.840 0.032 0.000 0.878 36 L CB 0.342 42.406 42.059 0.008 0.000 1.127 36 L HN 0.694 nan 8.230 nan 0.000 0.492 37 Q N 5.106 124.930 119.800 0.039 0.000 2.397 37 Q HA 0.533 4.875 4.340 0.002 0.000 0.275 37 Q C -1.180 174.820 176.000 0.001 0.000 1.090 37 Q CA -0.659 55.176 55.803 0.053 0.000 0.809 37 Q CB 2.787 31.587 28.738 0.102 0.000 1.362 37 Q HN 0.425 nan 8.270 nan 0.000 0.431 38 I N 1.927 122.474 120.570 -0.037 0.000 2.378 38 I HA 0.415 4.586 4.170 0.002 0.000 0.291 38 I C -0.121 175.980 176.117 -0.027 0.000 0.992 38 I CA -0.840 60.424 61.300 -0.060 0.000 1.154 38 I CB 1.399 39.316 38.000 -0.138 0.000 1.315 38 I HN 0.220 nan 8.210 nan 0.000 0.448 39 V N 4.926 124.839 119.914 -0.002 0.000 2.483 39 V HA 0.776 4.897 4.120 0.002 0.000 0.295 39 V C 0.393 176.505 176.094 0.030 0.000 1.035 39 V CA -0.701 61.609 62.300 0.018 0.000 0.896 39 V CB 1.632 33.472 31.823 0.029 0.000 0.986 39 V HN 0.874 nan 8.190 nan 0.000 0.447 40 A N 4.483 127.327 122.820 0.040 0.000 2.330 40 A HA 0.775 5.097 4.320 0.002 0.000 0.327 40 A C -0.210 177.418 177.584 0.074 0.000 1.155 40 A CA -0.764 51.312 52.037 0.065 0.000 0.803 40 A CB 0.931 19.980 19.000 0.082 0.000 1.208 40 A HN 0.831 nan 8.150 nan 0.000 0.477 41 R N 2.209 122.770 120.500 0.103 0.000 2.297 41 R HA 0.538 4.879 4.340 0.002 0.000 0.308 41 R C -0.868 175.470 176.300 0.063 0.000 1.029 41 R CA -0.408 55.739 56.100 0.078 0.000 0.929 41 R CB 0.543 30.894 30.300 0.084 0.000 1.046 41 R HN 0.746 nan 8.270 nan 0.000 0.461 42 L N 3.928 125.175 121.223 0.041 0.000 2.350 42 L HA 0.126 4.467 4.340 0.002 0.000 0.275 42 L C 1.829 178.710 176.870 0.019 0.000 1.099 42 L CA -0.399 54.458 54.840 0.029 0.000 0.808 42 L CB 1.439 43.513 42.059 0.025 0.000 1.149 42 L HN 0.712 nan 8.230 nan 0.000 0.442 43 K N 1.253 121.658 120.400 0.009 0.000 2.152 43 K HA -0.088 4.234 4.320 0.002 0.000 0.206 43 K C 0.426 177.027 176.600 0.003 0.000 1.048 43 K CA 1.157 57.446 56.287 0.003 0.000 0.933 43 K CB -0.986 31.507 32.500 -0.010 0.000 0.721 43 K HN 0.891 nan 8.250 nan 0.000 0.447 44 N N 0.887 119.589 118.700 0.002 0.000 2.346 44 N HA 0.323 5.064 4.740 0.002 0.000 0.289 44 N C -0.835 174.678 175.510 0.005 0.000 1.027 44 N CA -0.105 52.946 53.050 0.002 0.000 0.864 44 N CB 1.886 40.373 38.487 -0.001 0.000 1.370 44 N HN 0.333 nan 8.380 nan 0.000 0.481 45 N N 1.095 119.797 118.700 0.004 0.000 2.947 45 N HA -0.217 4.524 4.740 0.002 0.000 0.185 45 N C -0.443 175.070 175.510 0.005 0.000 1.026 45 N CA 0.991 54.044 53.050 0.005 0.000 1.028 45 N CB -1.734 36.757 38.487 0.008 0.000 0.985 45 N HN 0.692 nan 8.380 nan 0.000 0.559 46 N N -0.426 118.277 118.700 0.005 0.000 2.693 46 N HA -0.238 4.503 4.740 0.002 0.000 0.249 46 N C -0.250 175.263 175.510 0.006 0.000 1.119 46 N CA 1.455 54.507 53.050 0.004 0.000 0.717 46 N CB -0.734 37.752 38.487 -0.003 0.000 1.071 46 N HN 0.833 nan 8.380 nan 0.000 0.555 47 R N 1.219 121.725 120.500 0.010 0.000 2.537 47 R HA 0.223 4.564 4.340 0.002 0.000 0.280 47 R C 0.120 176.428 176.300 0.014 0.000 1.058 47 R CA 0.129 56.235 56.100 0.011 0.000 1.057 47 R CB 0.485 30.793 30.300 0.014 0.000 0.973 47 R HN 0.182 nan 8.270 nan 0.000 0.438 48 Q N 2.935 122.739 119.800 0.007 0.000 2.290 48 Q HA 0.493 4.835 4.340 0.002 0.000 0.259 48 Q C -1.335 174.661 176.000 -0.006 0.000 0.941 48 Q CA -0.632 55.175 55.803 0.008 0.000 0.912 48 Q CB 1.470 30.209 28.738 0.002 0.000 1.244 48 Q HN 0.502 nan 8.270 nan 0.000 0.441 49 V N 0.384 120.299 119.914 0.002 0.000 2.789 49 V HA 0.639 4.760 4.120 0.002 0.000 0.311 49 V C -0.660 175.428 176.094 -0.011 0.000 1.073 49 V CA -1.131 61.157 62.300 -0.020 0.000 0.921 49 V CB 1.578 33.404 31.823 0.006 0.000 1.009 49 V HN 0.850 nan 8.190 nan 0.000 0.426 50 c N 6.035 124.610 118.600 -0.042 0.000 2.482 50 c HA 0.672 5.243 4.570 0.002 0.000 0.378 50 c C 0.450 174.613 174.090 0.121 0.000 1.284 50 c CA -0.454 55.902 56.329 0.045 0.000 1.826 50 c CB -1.285 41.248 42.510 0.038 0.000 2.473 50 c HN 0.872 nan 8.230 nan 0.000 0.562 51 I N 0.187 120.787 120.570 0.050 0.000 2.603 51 I HA 0.455 4.626 4.170 0.002 0.000 0.300 51 I C -0.233 175.649 176.117 -0.391 0.000 1.017 51 I CA -0.456 60.812 61.300 -0.053 0.000 1.098 51 I CB 1.047 39.018 38.000 -0.048 0.000 1.279 51 I HN 0.317 nan 8.210 nan 0.000 0.437 52 D N 6.116 126.233 120.400 -0.472 0.000 2.363 52 D HA 0.138 4.779 4.640 0.002 0.000 0.263 52 D C -1.687 174.242 176.300 -0.619 0.000 1.258 52 D CA -1.573 51.922 54.000 -0.842 0.000 0.907 52 D CB 1.515 42.086 40.800 -0.383 0.000 1.107 52 D HN 0.367 nan 8.370 nan 0.000 0.495 53 P HA -0.065 nan 4.420 nan 0.000 0.228 53 P C 0.788 177.896 177.300 -0.320 0.000 1.151 53 P CA 0.846 63.697 63.100 -0.414 0.000 0.770 53 P CB 0.277 31.781 31.700 -0.325 0.000 0.786 54 K N -0.787 119.433 120.400 -0.301 0.000 2.365 54 K HA 0.017 4.338 4.320 0.002 0.000 0.199 54 K C 0.692 177.176 176.600 -0.192 0.000 1.045 54 K CA 0.056 56.225 56.287 -0.196 0.000 0.962 54 K CB -0.413 32.004 32.500 -0.137 0.000 0.759 54 K HN 0.227 nan 8.250 nan 0.000 0.469 55 L N 1.612 122.676 121.223 -0.265 0.000 2.615 55 L HA -0.176 4.165 4.340 0.002 0.000 0.284 55 L C 2.013 178.748 176.870 -0.225 0.000 1.237 55 L CA 0.136 54.823 54.840 -0.255 0.000 0.905 55 L CB 0.218 42.022 42.059 -0.425 0.000 1.149 55 L HN 0.250 nan 8.230 nan 0.000 0.499 56 K N 6.027 126.384 120.400 -0.071 0.000 2.001 56 K HA -0.204 4.117 4.320 0.002 0.000 0.214 56 K C 1.615 178.232 176.600 0.027 0.000 1.050 56 K CA 2.329 58.618 56.287 0.003 0.000 0.934 56 K CB -1.314 31.232 32.500 0.077 0.000 0.718 56 K HN 0.990 nan 8.250 nan 0.000 0.443 57 W N 0.431 121.725 121.300 -0.010 0.000 2.388 57 W HA -0.084 4.577 4.660 0.001 0.000 0.294 57 W C 1.470 178.004 176.519 0.025 0.000 1.212 57 W CA 0.812 58.161 57.345 0.006 0.000 1.271 57 W CB -0.615 28.839 29.460 -0.011 0.000 1.126 57 W HN 0.128 nan 8.180 nan 0.000 0.535 58 I N 1.843 121.872 120.570 -0.901 0.000 2.163 58 I HA -0.305 3.866 4.170 0.002 0.000 0.243 58 I C 2.850 178.817 176.117 -0.250 0.000 1.085 58 I CA 1.646 62.474 61.300 -0.787 0.000 1.347 58 I CB -1.355 36.111 38.000 -0.890 0.000 1.044 58 I HN 0.095 nan 8.210 nan 0.000 0.408 59 Q N 0.630 120.308 119.800 -0.204 0.000 2.050 59 Q HA -0.221 4.120 4.340 0.002 0.000 0.202 59 Q C 2.118 178.105 176.000 -0.022 0.000 0.980 59 Q CA 1.522 57.266 55.803 -0.099 0.000 0.840 59 Q CB -0.322 28.361 28.738 -0.092 0.000 0.898 59 Q HN 0.591 nan 8.270 nan 0.000 0.424 60 E N -0.271 119.945 120.200 0.027 0.000 2.153 60 E HA -0.190 4.161 4.350 0.002 0.000 0.194 60 E C 1.791 178.452 176.600 0.102 0.000 0.988 60 E CA 0.762 57.203 56.400 0.068 0.000 0.811 60 E CB -0.156 29.609 29.700 0.107 0.000 0.746 60 E HN 0.307 nan 8.360 nan 0.000 0.466 61 Y N 1.145 121.461 120.300 0.026 0.000 2.145 61 Y HA -0.201 4.350 4.550 0.001 0.000 0.286 61 Y C 1.876 177.773 175.900 -0.004 0.000 1.145 61 Y CA 1.400 59.527 58.100 0.045 0.000 1.148 61 Y CB -0.143 38.373 38.460 0.092 0.000 0.981 61 Y HN -0.042 nan 8.280 nan 0.000 0.507 62 L N -0.102 121.135 121.223 0.023 0.000 2.046 62 L HA -0.220 4.121 4.340 0.002 0.000 0.208 62 L C 2.430 179.243 176.870 -0.094 0.000 1.077 62 L CA 1.736 56.536 54.840 -0.065 0.000 0.747 62 L CB -0.560 41.482 42.059 -0.029 0.000 0.896 62 L HN 0.296 nan 8.230 nan 0.000 0.432 63 E N 0.118 120.283 120.200 -0.058 0.000 2.038 63 E HA -0.265 4.087 4.350 0.002 0.000 0.195 63 E C 2.192 178.751 176.600 -0.070 0.000 1.000 63 E CA 1.386 57.755 56.400 -0.052 0.000 0.803 63 E CB 0.011 29.695 29.700 -0.027 0.000 0.750 63 E HN 0.244 nan 8.360 nan 0.000 0.448 64 K N 0.441 120.793 120.400 -0.080 0.000 2.097 64 K HA -0.104 4.217 4.320 0.002 0.000 0.206 64 K C 1.761 178.281 176.600 -0.133 0.000 1.049 64 K CA 1.214 57.448 56.287 -0.088 0.000 0.933 64 K CB -0.218 32.241 32.500 -0.069 0.000 0.717 64 K HN 0.125 nan 8.250 nan 0.000 0.442 65 A N -0.046 122.645 122.820 -0.216 0.000 1.874 65 A HA -0.004 4.317 4.320 0.002 0.000 0.214 65 A C 1.994 179.497 177.584 -0.135 0.000 1.189 65 A CA 1.144 53.045 52.037 -0.227 0.000 0.615 65 A CB -0.319 18.456 19.000 -0.375 0.000 0.830 65 A HN 0.179 nan 8.150 nan 0.000 0.443 66 L N -1.924 119.231 121.223 -0.114 0.000 2.357 66 L HA 0.189 4.530 4.340 0.002 0.000 0.211 66 L C 0.325 177.162 176.870 -0.055 0.000 1.075 66 L CA 0.197 54.992 54.840 -0.075 0.000 0.830 66 L CB -0.364 41.656 42.059 -0.066 0.000 0.996 66 L HN 0.517 nan 8.230 nan 0.000 0.467 67 N N 0.000 118.667 118.700 -0.054 0.000 1.763 67 N HA 0.000 4.741 4.740 0.002 0.000 0.220 67 N CA 0.000 53.026 53.050 -0.039 0.000 0.885 67 N CB 0.000 38.468 38.487 -0.032 0.000 1.341 67 N HN 0.000 nan 8.380 nan 0.000 0.667