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_H 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 0.000 174.634 174.600 0.057 0.000 1.055 4 S CA 0.000 58.247 58.200 0.078 0.000 1.107 4 S CB 0.000 63.288 63.200 0.147 0.000 0.593 5 L N 3.513 124.766 121.223 0.049 0.000 2.156 5 L HA 0.210 4.549 4.340 -0.002 0.000 0.208 5 L C 2.453 179.346 176.870 0.039 0.000 1.095 5 L CA 2.584 57.445 54.840 0.035 0.000 0.770 5 L CB -1.845 40.231 42.059 0.028 0.000 0.914 5 L HN 1.144 nan 8.230 nan 0.000 0.439 6 S N -3.125 112.614 115.700 0.064 0.000 2.545 6 S HA 0.153 4.622 4.470 -0.002 0.000 0.232 6 S C 0.794 175.456 174.600 0.102 0.000 1.070 6 S CA 0.146 58.388 58.200 0.070 0.000 0.923 6 S CB -0.458 62.785 63.200 0.071 0.000 0.806 6 S HN 0.737 nan 8.310 nan 0.000 0.506 7 Y N 4.823 125.124 120.300 0.003 0.000 2.323 7 Y HA 0.636 5.186 4.550 -0.000 0.000 0.331 7 Y C -0.029 175.874 175.900 0.004 0.000 1.092 7 Y CA -1.070 57.031 58.100 0.002 0.000 1.150 7 Y CB 0.859 39.321 38.460 0.003 0.000 1.200 7 Y HN 0.406 nan 8.280 nan 0.000 0.472 8 R N 4.149 124.192 120.500 -0.761 0.000 2.707 8 R HA 0.611 4.950 4.340 -0.002 0.000 0.272 8 R C -1.611 174.253 176.300 -0.727 0.000 1.011 8 R CA -0.815 54.948 56.100 -0.563 0.000 0.893 8 R CB 0.303 30.452 30.300 -0.252 0.000 1.233 8 R HN 0.682 nan 8.270 nan 0.000 0.464 9 c N 2.758 121.101 118.600 -0.430 0.000 2.662 9 c HA 0.181 4.750 4.570 -0.002 0.000 0.420 9 c C -0.624 173.334 174.090 -0.220 0.000 1.314 9 c CA -0.990 55.174 56.329 -0.275 0.000 1.963 9 c CB 0.578 43.028 42.510 -0.101 0.000 2.686 9 c HN 0.669 nan 8.230 nan 0.000 0.609 10 P HA -0.031 nan 4.420 nan 0.000 0.222 10 P C 0.006 177.175 177.300 -0.219 0.000 1.147 10 P CA 0.908 63.914 63.100 -0.157 0.000 0.790 10 P CB -0.080 31.560 31.700 -0.099 0.000 0.780 11 c N 1.765 120.204 118.600 -0.268 0.000 2.281 11 c HA 0.312 4.881 4.570 -0.002 0.000 0.336 11 c C 2.239 176.073 174.090 -0.427 0.000 1.217 11 c CA -0.615 55.415 56.329 -0.498 0.000 1.730 11 c CB -0.556 41.445 42.510 -0.848 0.000 2.338 11 c HN 0.267 nan 8.230 nan 0.000 0.521 12 R N 2.239 122.502 120.500 -0.396 0.000 2.073 12 R HA 0.046 4.385 4.340 -0.002 0.000 0.229 12 R C 0.257 176.532 176.300 -0.041 0.000 1.120 12 R CA 1.378 57.368 56.100 -0.183 0.000 0.967 12 R CB 0.246 30.468 30.300 -0.129 0.000 0.862 12 R HN 0.788 nan 8.270 nan 0.000 0.436 13 F N -3.715 116.069 119.950 -0.276 0.000 2.745 13 F HA 0.521 5.047 4.527 -0.001 0.000 0.316 13 F C -1.637 173.923 175.800 -0.401 0.000 1.155 13 F CA -1.754 56.132 58.000 -0.190 0.000 0.937 13 F CB 0.799 39.780 39.000 -0.031 0.000 1.361 13 F HN -0.338 nan 8.300 nan 0.000 0.472 14 F N 0.998 121.088 119.950 0.232 0.000 2.493 14 F HA 0.453 4.979 4.527 -0.002 0.000 0.329 14 F C -0.139 175.764 175.800 0.172 0.000 1.126 14 F CA -0.745 57.307 58.000 0.087 0.000 0.937 14 F CB 1.838 40.857 39.000 0.033 0.000 1.146 14 F HN 0.427 nan 8.300 nan 0.000 0.442 15 E N 0.747 121.091 120.200 0.240 0.000 2.331 15 E HA 0.236 4.585 4.350 -0.002 0.000 0.272 15 E C 0.231 176.910 176.600 0.132 0.000 1.036 15 E CA -0.024 56.507 56.400 0.218 0.000 0.864 15 E CB 1.261 31.058 29.700 0.163 0.000 1.035 15 E HN 0.660 nan 8.360 nan 0.000 0.408 16 S N 1.508 117.238 115.700 0.050 0.000 2.540 16 S HA 0.041 4.509 4.470 -0.002 0.000 0.222 16 S C 0.463 174.918 174.600 -0.241 0.000 1.008 16 S CA -0.350 57.775 58.200 -0.125 0.000 0.939 16 S CB 0.271 63.319 63.200 -0.252 0.000 0.865 16 S HN 0.490 nan 8.310 nan 0.000 0.499 17 H N 1.505 120.648 119.070 0.123 0.000 2.375 17 H HA 0.603 5.158 4.556 -0.002 0.000 0.230 17 H C -1.101 174.295 175.328 0.114 0.000 1.511 17 H CA -0.066 56.046 56.048 0.108 0.000 1.215 17 H CB 0.553 30.361 29.762 0.077 0.000 1.580 17 H HN 0.169 nan 8.280 nan 0.000 0.537 18 V N 0.786 120.837 119.914 0.227 0.000 2.668 18 V HA 0.614 4.733 4.120 -0.002 0.000 0.304 18 V C 0.038 176.301 176.094 0.281 0.000 1.071 18 V CA -0.982 61.446 62.300 0.215 0.000 0.894 18 V CB 1.845 33.803 31.823 0.226 0.000 1.008 18 V HN 0.580 nan 8.190 nan 0.000 0.425 19 A N 3.272 126.109 122.820 0.028 0.000 2.299 19 A HA 0.815 5.134 4.320 -0.002 0.000 0.332 19 A C 0.990 178.122 177.584 -0.753 0.000 1.131 19 A CA -0.506 51.324 52.037 -0.345 0.000 0.844 19 A CB 1.251 20.089 19.000 -0.270 0.000 1.251 19 A HN 0.884 nan 8.150 nan 0.000 0.486 20 R N 0.763 120.294 120.500 -1.616 0.000 2.113 20 R HA -0.209 4.130 4.340 -0.002 0.000 0.244 20 R C 1.795 177.744 176.300 -0.585 0.000 1.142 20 R CA 3.036 58.294 56.100 -1.403 0.000 0.953 20 R CB -1.056 28.562 30.300 -1.137 0.000 0.860 20 R HN 0.864 nan 8.270 nan 0.000 0.438 21 A N 0.335 122.903 122.820 -0.420 0.000 2.070 21 A HA -0.099 4.220 4.320 -0.002 0.000 0.220 21 A C 1.449 178.927 177.584 -0.177 0.000 1.159 21 A CA 1.566 53.459 52.037 -0.240 0.000 0.656 21 A CB -0.511 18.379 19.000 -0.183 0.000 0.800 21 A HN 0.539 nan 8.150 nan 0.000 0.453 22 N N -0.685 117.910 118.700 -0.175 0.000 2.467 22 N HA 0.069 4.808 4.740 -0.002 0.000 0.184 22 N C -0.265 175.195 175.510 -0.084 0.000 1.106 22 N CA 0.462 53.453 53.050 -0.098 0.000 0.892 22 N CB 0.543 38.997 38.487 -0.055 0.000 0.969 22 N HN 0.261 nan 8.380 nan 0.000 0.454 23 V N 0.711 120.554 119.914 -0.117 0.000 2.789 23 V HA 0.322 4.441 4.120 -0.002 0.000 0.311 23 V C -0.450 175.576 176.094 -0.114 0.000 1.073 23 V CA -0.679 61.574 62.300 -0.078 0.000 0.921 23 V CB 2.424 34.245 31.823 -0.002 0.000 1.009 23 V HN 0.110 nan 8.190 nan 0.000 0.426 24 K N 1.605 121.926 120.400 -0.133 0.000 2.433 24 K HA 0.635 4.954 4.320 -0.002 0.000 0.252 24 K C -0.200 176.299 176.600 -0.167 0.000 1.015 24 K CA -0.564 55.580 56.287 -0.239 0.000 0.860 24 K CB 1.019 33.252 32.500 -0.445 0.000 1.359 24 K HN 0.999 nan 8.250 nan 0.000 0.452 25 H N -1.075 118.000 119.070 0.009 0.000 2.677 25 H HA -0.140 4.415 4.556 -0.001 0.000 0.321 25 H C -0.179 175.160 175.328 0.019 0.000 1.171 25 H CA 0.320 56.379 56.048 0.018 0.000 1.139 25 H CB -1.446 28.325 29.762 0.015 0.000 1.515 25 H HN 0.415 nan 8.280 nan 0.000 0.423 26 L N 1.450 122.729 121.223 0.094 0.000 2.513 26 L HA 0.067 4.405 4.340 -0.002 0.000 0.272 26 L C 0.473 177.396 176.870 0.090 0.000 1.187 26 L CA 0.787 55.645 54.840 0.031 0.000 0.895 26 L CB 0.263 42.239 42.059 -0.139 0.000 1.147 26 L HN 0.264 nan 8.230 nan 0.000 0.483 27 K N 5.127 125.580 120.400 0.088 0.000 2.464 27 K HA 0.472 4.791 4.320 -0.002 0.000 0.253 27 K C -0.850 175.819 176.600 0.115 0.000 0.933 27 K CA -0.796 55.558 56.287 0.113 0.000 0.801 27 K CB 2.732 35.280 32.500 0.080 0.000 1.271 27 K HN 0.361 nan 8.250 nan 0.000 0.430 28 I N 3.066 123.714 120.570 0.131 0.000 2.452 28 I HA 0.106 4.275 4.170 -0.002 0.000 0.287 28 I C 0.184 176.345 176.117 0.074 0.000 1.079 28 I CA -0.705 60.657 61.300 0.103 0.000 1.387 28 I CB 0.113 38.166 38.000 0.088 0.000 1.404 28 I HN 0.301 nan 8.210 nan 0.000 0.522 29 L N 7.767 129.030 121.223 0.067 0.000 2.264 29 L HA 0.363 4.702 4.340 -0.002 0.000 0.287 29 L C -0.172 176.734 176.870 0.059 0.000 1.039 29 L CA -0.173 54.699 54.840 0.054 0.000 0.829 29 L CB 0.367 42.451 42.059 0.041 0.000 1.211 29 L HN 0.483 nan 8.230 nan 0.000 0.427 30 N N 2.670 121.402 118.700 0.053 0.000 2.420 30 N HA 0.451 5.190 4.740 -0.002 0.000 0.249 30 N C -0.854 174.695 175.510 0.064 0.000 1.033 30 N CA -0.077 53.006 53.050 0.055 0.000 0.944 30 N CB 0.764 39.276 38.487 0.041 0.000 1.113 30 N HN 0.678 nan 8.380 nan 0.000 0.502 31 T N 1.287 115.895 114.554 0.090 0.000 2.876 31 T HA 0.588 4.937 4.350 -0.002 0.000 0.289 31 T C -2.801 171.985 174.700 0.145 0.000 1.014 31 T CA -1.988 60.191 62.100 0.132 0.000 0.986 31 T CB 1.711 70.698 68.868 0.197 0.000 1.021 31 T HN 0.254 nan 8.240 nan 0.000 0.458 32 P HA 0.074 nan 4.420 nan 0.000 0.265 32 P C 0.493 177.871 177.300 0.129 0.000 1.193 32 P CA 0.372 63.499 63.100 0.045 0.000 0.765 32 P CB 0.116 31.767 31.700 -0.083 0.000 0.823 33 N N -0.363 118.394 118.700 0.094 0.000 2.782 33 N HA -0.162 4.577 4.740 -0.002 0.000 0.251 33 N C -1.107 174.487 175.510 0.140 0.000 1.101 33 N CA 0.117 53.236 53.050 0.115 0.000 0.764 33 N CB -1.076 37.488 38.487 0.128 0.000 1.122 33 N HN 0.413 nan 8.380 nan 0.000 0.561 34 c N 0.512 119.189 118.600 0.129 0.000 2.507 34 c HA 0.795 5.364 4.570 -0.002 0.000 0.319 34 c C 1.159 175.304 174.090 0.090 0.000 1.208 34 c CA -0.334 56.064 56.329 0.114 0.000 1.619 34 c CB 1.147 43.729 42.510 0.121 0.000 2.230 34 c HN 0.450 nan 8.230 nan 0.000 0.492 35 A N 1.789 124.663 122.820 0.090 0.000 2.387 35 A HA 0.409 4.728 4.320 -0.002 0.000 0.251 35 A C 0.030 177.655 177.584 0.068 0.000 1.113 35 A CA -0.208 51.864 52.037 0.057 0.000 0.794 35 A CB -0.071 18.948 19.000 0.030 0.000 1.069 35 A HN 0.910 nan 8.150 nan 0.000 0.506 36 L N 0.225 121.458 121.223 0.016 0.000 2.667 36 L HA 0.004 4.343 4.340 -0.002 0.000 0.278 36 L C 0.246 177.173 176.870 0.095 0.000 1.217 36 L CA 1.511 56.364 54.840 0.022 0.000 0.935 36 L CB -0.479 41.557 42.059 -0.037 0.000 1.193 36 L HN 0.654 nan 8.230 nan 0.000 0.493 37 Q N 5.636 125.519 119.800 0.139 0.000 2.339 37 Q HA 0.473 4.812 4.340 -0.002 0.000 0.268 37 Q C -1.087 175.003 176.000 0.150 0.000 1.027 37 Q CA -0.618 55.319 55.803 0.223 0.000 0.759 37 Q CB 1.991 30.828 28.738 0.165 0.000 1.244 37 Q HN 0.426 nan 8.270 nan 0.000 0.464 38 I N 3.103 123.776 120.570 0.171 0.000 2.330 38 I HA 0.410 4.579 4.170 -0.002 0.000 0.289 38 I C -0.209 175.951 176.117 0.071 0.000 1.001 38 I CA -0.685 60.673 61.300 0.096 0.000 1.193 38 I CB 1.168 39.193 38.000 0.041 0.000 1.345 38 I HN 0.330 nan 8.210 nan 0.000 0.461 39 V N 5.413 125.354 119.914 0.045 0.000 2.769 39 V HA 0.954 5.073 4.120 -0.002 0.000 0.312 39 V C -0.115 175.997 176.094 0.030 0.000 1.061 39 V CA -0.361 61.951 62.300 0.021 0.000 0.931 39 V CB 2.223 34.054 31.823 0.014 0.000 1.010 39 V HN 0.963 nan 8.190 nan 0.000 0.433 40 A N 4.897 127.733 122.820 0.027 0.000 2.599 40 A HA 0.837 5.156 4.320 -0.002 0.000 0.290 40 A C -1.182 176.421 177.584 0.032 0.000 1.101 40 A CA -0.856 51.207 52.037 0.044 0.000 0.674 40 A CB 1.701 20.736 19.000 0.058 0.000 1.277 40 A HN 0.697 nan 8.150 nan 0.000 0.419 41 R N 0.542 121.061 120.500 0.032 0.000 2.393 41 R HA 0.525 4.864 4.340 -0.002 0.000 0.310 41 R C -0.925 175.368 176.300 -0.012 0.000 0.968 41 R CA -0.615 55.494 56.100 0.016 0.000 0.867 41 R CB 1.247 31.572 30.300 0.041 0.000 1.124 41 R HN 0.626 nan 8.270 nan 0.000 0.450 42 L N 3.467 124.685 121.223 -0.007 0.000 2.499 42 L HA -0.023 4.316 4.340 -0.002 0.000 0.273 42 L C 1.648 178.498 176.870 -0.033 0.000 1.195 42 L CA 0.046 54.877 54.840 -0.014 0.000 0.882 42 L CB 0.327 42.385 42.059 -0.003 0.000 1.133 42 L HN 0.558 nan 8.230 nan 0.000 0.483 43 K N 2.811 123.181 120.400 -0.049 0.000 2.074 43 K HA -0.235 4.084 4.320 -0.002 0.000 0.209 43 K C 1.679 178.255 176.600 -0.041 0.000 1.048 43 K CA 2.412 58.662 56.287 -0.062 0.000 0.926 43 K CB -0.087 32.372 32.500 -0.069 0.000 0.713 43 K HN 0.829 nan 8.250 nan 0.000 0.444 44 N N -0.756 117.927 118.700 -0.028 0.000 2.300 44 N HA -0.126 4.613 4.740 -0.002 0.000 0.179 44 N C 0.881 176.384 175.510 -0.012 0.000 1.016 44 N CA 1.316 54.354 53.050 -0.020 0.000 0.876 44 N CB -0.008 38.470 38.487 -0.016 0.000 0.979 44 N HN 0.180 nan 8.380 nan 0.000 0.432 45 N N -1.246 117.448 118.700 -0.009 0.000 2.143 45 N HA 0.047 4.786 4.740 -0.002 0.000 0.229 45 N C -0.806 174.703 175.510 -0.001 0.000 1.294 45 N CA -0.214 52.833 53.050 -0.004 0.000 0.883 45 N CB -0.671 37.815 38.487 -0.001 0.000 1.148 45 N HN 0.322 nan 8.380 nan 0.000 0.511 46 N N -0.370 118.328 118.700 -0.003 0.000 2.732 46 N HA -0.290 4.449 4.740 -0.002 0.000 0.250 46 N C -0.415 175.099 175.510 0.006 0.000 1.097 46 N CA 0.783 53.837 53.050 0.006 0.000 0.812 46 N CB -1.154 37.342 38.487 0.016 0.000 1.148 46 N HN 0.451 nan 8.380 nan 0.000 0.572 47 R N 1.425 121.925 120.500 -0.001 0.000 2.522 47 R HA 0.062 4.401 4.340 -0.002 0.000 0.284 47 R C 0.123 176.417 176.300 -0.010 0.000 1.032 47 R CA -0.043 56.053 56.100 -0.007 0.000 1.049 47 R CB 0.465 30.761 30.300 -0.008 0.000 0.956 47 R HN 0.123 nan 8.270 nan 0.000 0.422 48 Q N 3.520 123.309 119.800 -0.018 0.000 2.296 48 Q HA 0.240 4.579 4.340 -0.002 0.000 0.262 48 Q C -0.999 174.967 176.000 -0.057 0.000 0.981 48 Q CA -0.280 55.507 55.803 -0.026 0.000 0.905 48 Q CB 1.224 29.944 28.738 -0.030 0.000 1.186 48 Q HN 0.453 nan 8.270 nan 0.000 0.399 49 V N 0.709 120.592 119.914 -0.052 0.000 2.864 49 V HA 0.706 4.825 4.120 -0.002 0.000 0.314 49 V C -0.635 175.397 176.094 -0.104 0.000 1.073 49 V CA -1.138 61.108 62.300 -0.090 0.000 0.956 49 V CB 1.792 33.590 31.823 -0.042 0.000 1.023 49 V HN 0.840 nan 8.190 nan 0.000 0.435 50 c N 3.782 122.265 118.600 -0.195 0.000 2.350 50 c HA 0.690 5.259 4.570 -0.002 0.000 0.348 50 c C 0.226 174.304 174.090 -0.020 0.000 1.260 50 c CA -0.417 55.801 56.329 -0.185 0.000 1.966 50 c CB -0.271 41.924 42.510 -0.524 0.000 2.380 50 c HN 0.763 nan 8.230 nan 0.000 0.535 51 I N 2.463 123.109 120.570 0.128 0.000 2.404 51 I HA 0.196 4.365 4.170 -0.002 0.000 0.293 51 I C 0.045 176.283 176.117 0.202 0.000 0.992 51 I CA -0.215 61.162 61.300 0.130 0.000 1.149 51 I CB 1.027 39.037 38.000 0.016 0.000 1.315 51 I HN 0.568 nan 8.210 nan 0.000 0.446 52 D N 8.513 128.998 120.400 0.141 0.000 2.451 52 D HA 0.023 4.662 4.640 -0.002 0.000 0.254 52 D C -1.686 174.530 176.300 -0.140 0.000 1.204 52 D CA -1.343 52.663 54.000 0.010 0.000 0.896 52 D CB 1.401 42.204 40.800 0.004 0.000 1.136 52 D HN 0.238 nan 8.370 nan 0.000 0.499 53 P HA -0.049 nan 4.420 nan 0.000 0.229 53 P C 0.962 178.146 177.300 -0.192 0.000 1.160 53 P CA 0.448 63.423 63.100 -0.209 0.000 0.777 53 P CB 0.342 31.915 31.700 -0.213 0.000 0.814 54 K N -0.870 119.427 120.400 -0.171 0.000 2.432 54 K HA 0.087 4.406 4.320 -0.002 0.000 0.196 54 K C 1.100 177.626 176.600 -0.123 0.000 1.038 54 K CA 0.090 56.300 56.287 -0.128 0.000 0.986 54 K CB -1.136 31.301 32.500 -0.104 0.000 0.782 54 K HN 0.266 nan 8.250 nan 0.000 0.485 55 L N 1.978 123.099 121.223 -0.171 0.000 2.525 55 L HA 0.019 4.357 4.340 -0.002 0.000 0.278 55 L C 1.687 178.453 176.870 -0.173 0.000 1.218 55 L CA -0.121 54.615 54.840 -0.173 0.000 0.878 55 L CB 0.345 42.228 42.059 -0.293 0.000 1.127 55 L HN 0.068 nan 8.230 nan 0.000 0.492 56 K N 3.937 124.321 120.400 -0.026 0.000 2.063 56 K HA -0.176 4.143 4.320 -0.002 0.000 0.208 56 K C 1.801 178.439 176.600 0.063 0.000 1.048 56 K CA 1.685 57.989 56.287 0.027 0.000 0.928 56 K CB -0.199 32.349 32.500 0.081 0.000 0.713 56 K HN 0.874 nan 8.250 nan 0.000 0.442 57 W N 1.022 122.337 121.300 0.026 0.000 2.425 57 W HA -0.086 4.573 4.660 -0.002 0.000 0.277 57 W C 1.219 177.779 176.519 0.068 0.000 1.231 57 W CA 0.318 57.685 57.345 0.038 0.000 1.248 57 W CB -0.537 28.934 29.460 0.019 0.000 1.117 57 W HN -0.155 nan 8.180 nan 0.000 0.568 58 I N 1.548 121.687 120.570 -0.717 0.000 2.286 58 I HA -0.238 3.931 4.170 -0.002 0.000 0.245 58 I C 2.810 178.845 176.117 -0.137 0.000 1.104 58 I CA 1.412 62.362 61.300 -0.583 0.000 1.397 58 I CB -1.319 36.259 38.000 -0.704 0.000 1.072 58 I HN 0.144 nan 8.210 nan 0.000 0.417 59 Q N 1.248 120.973 119.800 -0.125 0.000 2.045 59 Q HA -0.277 4.062 4.340 -0.002 0.000 0.206 59 Q C 2.273 178.279 176.000 0.011 0.000 0.991 59 Q CA 3.119 58.893 55.803 -0.047 0.000 0.851 59 Q CB 0.042 28.755 28.738 -0.042 0.000 0.911 59 Q HN 0.611 nan 8.270 nan 0.000 0.418 60 E N 0.191 120.427 120.200 0.059 0.000 2.077 60 E HA -0.251 4.098 4.350 -0.002 0.000 0.193 60 E C 1.489 178.162 176.600 0.121 0.000 0.989 60 E CA 1.449 57.905 56.400 0.093 0.000 0.800 60 E CB -1.395 28.384 29.700 0.133 0.000 0.746 60 E HN 0.663 nan 8.360 nan 0.000 0.452 61 Y N 0.930 121.256 120.300 0.043 0.000 2.081 61 Y HA -0.195 4.354 4.550 -0.002 0.000 0.280 61 Y C 2.276 178.180 175.900 0.007 0.000 1.163 61 Y CA 2.324 60.453 58.100 0.048 0.000 1.135 61 Y CB -0.407 38.085 38.460 0.054 0.000 0.970 61 Y HN 0.186 nan 8.280 nan 0.000 0.498 62 L N 0.090 121.254 121.223 -0.099 0.000 2.131 62 L HA -0.191 4.148 4.340 -0.002 0.000 0.210 62 L C 2.327 179.110 176.870 -0.145 0.000 1.092 62 L CA 1.628 56.354 54.840 -0.191 0.000 0.759 62 L CB -0.544 41.474 42.059 -0.069 0.000 0.903 62 L HN 0.293 nan 8.230 nan 0.000 0.435 63 E N 0.068 120.221 120.200 -0.078 0.000 2.268 63 E HA -0.209 4.140 4.350 -0.002 0.000 0.195 63 E C 2.044 178.606 176.600 -0.063 0.000 0.995 63 E CA 0.664 57.032 56.400 -0.054 0.000 0.836 63 E CB 0.064 29.751 29.700 -0.021 0.000 0.763 63 E HN 0.402 nan 8.360 nan 0.000 0.491 64 K N 0.509 120.857 120.400 -0.086 0.000 2.103 64 K HA -0.144 4.174 4.320 -0.002 0.000 0.207 64 K C 1.991 178.539 176.600 -0.087 0.000 1.048 64 K CA 1.264 57.504 56.287 -0.078 0.000 0.930 64 K CB -0.068 32.375 32.500 -0.094 0.000 0.716 64 K HN 0.045 nan 8.250 nan 0.000 0.444 65 A N 0.274 123.020 122.820 -0.125 0.000 2.167 65 A HA 0.019 4.338 4.320 -0.002 0.000 0.214 65 A C 1.478 179.023 177.584 -0.065 0.000 1.151 65 A CA 0.846 52.824 52.037 -0.098 0.000 0.735 65 A CB -0.084 18.843 19.000 -0.122 0.000 0.802 65 A HN 0.192 nan 8.150 nan 0.000 0.467 66 L N -1.431 119.757 121.223 -0.059 0.000 3.016 66 L HA 0.231 4.570 4.340 -0.002 0.000 0.267 66 L C 1.089 177.941 176.870 -0.030 0.000 1.182 66 L CA 0.038 54.852 54.840 -0.043 0.000 0.997 66 L CB -0.821 41.211 42.059 -0.044 0.000 1.354 66 L HN 0.403 nan 8.230 nan 0.000 0.569 67 N N 0.000 118.683 118.700 -0.028 0.000 1.763 67 N HA 0.000 4.739 4.740 -0.002 0.000 0.220 67 N CA 0.000 53.039 53.050 -0.019 0.000 0.885 67 N CB 0.000 38.478 38.487 -0.015 0.000 1.341 67 N HN 0.000 nan 8.380 nan 0.000 0.667