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_E DATA FIRST_RESID 4 DATA SEQUENCE SLSYRcPcRF FESHVARANV KHLKILNTPN cALQIVARLK NNNRQVcIDP DATA SEQUENCE KLKWIQEYLE K 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 0.000 174.613 174.600 0.022 0.000 1.055 4 S CA 0.000 58.208 58.200 0.014 0.000 1.107 4 S CB 0.000 63.206 63.200 0.011 0.000 0.593 5 L N 3.631 124.868 121.223 0.024 0.000 2.257 5 L HA 0.467 4.813 4.340 0.011 0.000 0.290 5 L C 1.264 178.160 176.870 0.044 0.000 1.044 5 L CA 0.123 54.986 54.840 0.039 0.000 0.810 5 L CB 1.655 43.736 42.059 0.036 0.000 1.193 5 L HN 0.609 nan 8.230 nan 0.000 0.425 6 S N 2.328 118.068 115.700 0.067 0.000 2.446 6 S HA -0.074 4.402 4.470 0.011 0.000 0.225 6 S C 0.321 174.989 174.600 0.112 0.000 1.016 6 S CA 0.224 58.468 58.200 0.073 0.000 0.943 6 S CB -0.097 63.145 63.200 0.071 0.000 0.786 6 S HN 0.494 nan 8.310 nan 0.000 0.508 7 Y N 4.117 124.416 120.300 -0.000 0.000 2.342 7 Y HA 0.619 5.175 4.550 0.010 0.000 0.334 7 Y C -0.045 175.854 175.900 -0.002 0.000 1.067 7 Y CA -1.418 56.682 58.100 -0.001 0.000 1.128 7 Y CB 0.984 39.444 38.460 0.000 0.000 1.200 7 Y HN 0.308 nan 8.280 nan 0.000 0.464 8 R N 3.872 123.925 120.500 -0.745 0.000 2.739 8 R HA 0.665 5.011 4.340 0.011 0.000 0.271 8 R C -1.526 174.341 176.300 -0.722 0.000 1.010 8 R CA -0.826 54.920 56.100 -0.590 0.000 0.897 8 R CB 0.384 30.527 30.300 -0.262 0.000 1.236 8 R HN 0.676 nan 8.270 nan 0.000 0.466 9 c N 2.062 120.407 118.600 -0.425 0.000 2.676 9 c HA 0.189 4.765 4.570 0.011 0.000 0.416 9 c C -1.037 172.942 174.090 -0.185 0.000 1.299 9 c CA -0.909 55.261 56.329 -0.265 0.000 2.048 9 c CB 0.563 42.992 42.510 -0.135 0.000 2.713 9 c HN 0.668 nan 8.230 nan 0.000 0.624 10 P HA -0.004 nan 4.420 nan 0.000 0.223 10 P C -0.107 177.142 177.300 -0.085 0.000 1.151 10 P CA 0.924 63.976 63.100 -0.080 0.000 0.787 10 P CB 0.047 31.728 31.700 -0.031 0.000 0.788 11 c N 0.425 118.973 118.600 -0.086 0.000 2.264 11 c HA 0.304 4.880 4.570 0.011 0.000 0.324 11 c C 1.937 175.902 174.090 -0.209 0.000 1.267 11 c CA -0.633 55.614 56.329 -0.137 0.000 1.618 11 c CB 0.404 42.895 42.510 -0.031 0.000 2.278 11 c HN 0.259 nan 8.230 nan 0.000 0.499 12 R N 1.684 122.048 120.500 -0.227 0.000 2.092 12 R HA 0.070 4.416 4.340 0.011 0.000 0.231 12 R C 0.154 176.425 176.300 -0.048 0.000 1.119 12 R CA 1.369 57.406 56.100 -0.105 0.000 0.970 12 R CB 0.075 30.394 30.300 0.031 0.000 0.864 12 R HN 0.830 nan 8.270 nan 0.000 0.440 13 F N -3.739 116.044 119.950 -0.278 0.000 2.926 13 F HA 0.447 4.979 4.527 0.009 0.000 0.321 13 F C -1.430 174.163 175.800 -0.344 0.000 1.168 13 F CA -2.004 55.758 58.000 -0.397 0.000 0.890 13 F CB 0.691 39.570 39.000 -0.201 0.000 1.357 13 F HN -0.348 nan 8.300 nan 0.000 0.468 14 F N 0.927 120.986 119.950 0.182 0.000 2.458 14 F HA 0.470 5.004 4.527 0.013 0.000 0.336 14 F C 0.021 175.922 175.800 0.169 0.000 1.114 14 F CA -0.860 57.171 58.000 0.052 0.000 0.987 14 F CB 1.855 40.880 39.000 0.042 0.000 1.130 14 F HN 0.400 nan 8.300 nan 0.000 0.458 15 E N 0.946 121.308 120.200 0.271 0.000 2.289 15 E HA 0.099 4.455 4.350 0.011 0.000 0.278 15 E C 0.336 177.059 176.600 0.204 0.000 1.032 15 E CA -0.206 56.338 56.400 0.240 0.000 0.854 15 E CB 1.288 31.082 29.700 0.157 0.000 1.046 15 E HN 0.715 nan 8.360 nan 0.000 0.409 16 S N 2.551 118.350 115.700 0.165 0.000 2.441 16 S HA -0.042 4.434 4.470 0.011 0.000 0.224 16 S C 0.893 175.694 174.600 0.336 0.000 1.043 16 S CA 0.340 58.644 58.200 0.174 0.000 0.948 16 S CB 0.030 63.239 63.200 0.015 0.000 0.810 16 S HN 0.610 nan 8.310 nan 0.000 0.504 17 H N 0.887 120.029 119.070 0.120 0.000 2.490 17 H HA 0.490 5.055 4.556 0.015 0.000 0.285 17 H C -0.982 174.408 175.328 0.102 0.000 1.127 17 H CA -0.647 55.463 56.048 0.104 0.000 0.993 17 H CB 0.643 30.451 29.762 0.077 0.000 1.653 17 H HN 0.166 nan 8.280 nan 0.000 0.557 18 V N 1.635 121.696 119.914 0.245 0.000 2.465 18 V HA 0.461 4.587 4.120 0.011 0.000 0.279 18 V C 0.442 176.654 176.094 0.196 0.000 1.045 18 V CA -0.648 61.763 62.300 0.186 0.000 0.938 18 V CB 1.186 33.118 31.823 0.181 0.000 0.986 18 V HN 0.423 nan 8.190 nan 0.000 0.467 19 A N 4.152 126.984 122.820 0.020 0.000 2.337 19 A HA 0.590 4.916 4.320 0.011 0.000 0.329 19 A C 1.118 178.412 177.584 -0.484 0.000 1.146 19 A CA -0.696 51.213 52.037 -0.213 0.000 0.800 19 A CB 0.908 19.798 19.000 -0.184 0.000 1.220 19 A HN 0.861 nan 8.150 nan 0.000 0.472 20 R N 1.427 121.230 120.500 -1.162 0.000 2.140 20 R HA -0.281 4.065 4.340 0.011 0.000 0.250 20 R C 2.027 177.969 176.300 -0.596 0.000 1.150 20 R CA 2.280 57.574 56.100 -1.344 0.000 0.966 20 R CB -0.410 28.922 30.300 -1.614 0.000 0.869 20 R HN 0.905 nan 8.270 nan 0.000 0.445 21 A N 0.503 123.072 122.820 -0.418 0.000 1.997 21 A HA -0.226 4.100 4.320 0.011 0.000 0.221 21 A C 1.771 179.259 177.584 -0.161 0.000 1.172 21 A CA 2.011 53.907 52.037 -0.235 0.000 0.645 21 A CB -0.505 18.391 19.000 -0.174 0.000 0.813 21 A HN 0.471 nan 8.150 nan 0.000 0.454 22 N N -0.822 117.788 118.700 -0.150 0.000 2.235 22 N HA 0.090 4.837 4.740 0.011 0.000 0.209 22 N C -0.060 175.423 175.510 -0.045 0.000 1.122 22 N CA 0.529 53.534 53.050 -0.074 0.000 0.845 22 N CB 0.285 38.745 38.487 -0.044 0.000 1.004 22 N HN 0.325 nan 8.380 nan 0.000 0.499 23 V N -1.449 118.425 119.914 -0.067 0.000 2.439 23 V HA 0.449 4.575 4.120 0.011 0.000 0.282 23 V C 1.063 177.159 176.094 0.004 0.000 1.039 23 V CA -0.561 61.736 62.300 -0.005 0.000 0.913 23 V CB 1.854 33.706 31.823 0.049 0.000 0.983 23 V HN -0.032 nan 8.190 nan 0.000 0.460 24 K N 2.387 122.813 120.400 0.044 0.000 2.202 24 K HA 0.200 4.526 4.320 0.011 0.000 0.201 24 K C 0.418 177.107 176.600 0.149 0.000 1.051 24 K CA 0.307 56.634 56.287 0.066 0.000 0.977 24 K CB 0.191 32.724 32.500 0.056 0.000 0.792 24 K HN 0.946 nan 8.250 nan 0.000 0.469 25 H N -0.856 118.224 119.070 0.017 0.000 3.079 25 H HA 0.300 4.863 4.556 0.012 0.000 0.356 25 H C -1.818 173.529 175.328 0.031 0.000 1.221 25 H CA -0.662 55.399 56.048 0.022 0.000 1.185 25 H CB 1.323 31.094 29.762 0.015 0.000 1.882 25 H HN -0.064 nan 8.280 nan 0.000 0.543 26 L N 3.357 124.329 121.223 -0.419 0.000 2.365 26 L HA 0.415 4.761 4.340 0.011 0.000 0.273 26 L C -0.733 175.947 176.870 -0.317 0.000 1.000 26 L CA -0.691 54.004 54.840 -0.242 0.000 0.819 26 L CB 2.091 44.059 42.059 -0.152 0.000 1.284 26 L HN 0.378 nan 8.230 nan 0.000 0.418 27 K N 3.036 123.362 120.400 -0.124 0.000 2.443 27 K HA 0.582 4.908 4.320 0.011 0.000 0.252 27 K C -1.249 175.322 176.600 -0.048 0.000 0.933 27 K CA -0.261 55.989 56.287 -0.062 0.000 0.792 27 K CB 1.474 33.994 32.500 0.033 0.000 1.185 27 K HN 0.436 nan 8.250 nan 0.000 0.425 28 I N 5.133 125.677 120.570 -0.044 0.000 2.352 28 I HA 0.189 4.365 4.170 0.011 0.000 0.290 28 I C -0.547 175.565 176.117 -0.008 0.000 1.036 28 I CA -0.776 60.502 61.300 -0.036 0.000 1.336 28 I CB 0.609 38.584 38.000 -0.042 0.000 1.407 28 I HN 0.376 nan 8.210 nan 0.000 0.497 29 L N 7.290 128.512 121.223 -0.001 0.000 2.275 29 L HA 0.366 4.712 4.340 0.011 0.000 0.288 29 L C -0.008 176.878 176.870 0.026 0.000 1.046 29 L CA 0.002 54.853 54.840 0.019 0.000 0.805 29 L CB 0.872 42.947 42.059 0.026 0.000 1.193 29 L HN 0.469 nan 8.230 nan 0.000 0.426 30 N N 1.753 120.472 118.700 0.032 0.000 2.623 30 N HA 0.339 5.085 4.740 0.011 0.000 0.256 30 N C -0.987 174.555 175.510 0.054 0.000 1.045 30 N CA -0.312 52.761 53.050 0.038 0.000 0.863 30 N CB 1.015 39.517 38.487 0.025 0.000 1.182 30 N HN 0.667 nan 8.380 nan 0.000 0.523 31 T N 0.356 114.958 114.554 0.081 0.000 2.918 31 T HA 0.657 5.013 4.350 0.011 0.000 0.286 31 T C -2.728 172.056 174.700 0.140 0.000 1.026 31 T CA -2.078 60.098 62.100 0.126 0.000 1.031 31 T CB 1.545 70.526 68.868 0.188 0.000 1.046 31 T HN 0.132 nan 8.240 nan 0.000 0.479 32 P HA 0.227 nan 4.420 nan 0.000 0.262 32 P C 0.065 177.451 177.300 0.143 0.000 1.182 32 P CA 0.418 63.551 63.100 0.054 0.000 0.761 32 P CB -0.093 31.550 31.700 -0.095 0.000 0.795 33 N N -0.897 117.860 118.700 0.096 0.000 2.753 33 N HA -0.171 4.575 4.740 0.011 0.000 0.251 33 N C -0.917 174.669 175.510 0.127 0.000 1.097 33 N CA 0.953 54.070 53.050 0.112 0.000 0.786 33 N CB -1.776 36.788 38.487 0.128 0.000 1.137 33 N HN 0.360 nan 8.380 nan 0.000 0.566 34 c N 0.182 118.853 118.600 0.119 0.000 2.417 34 c HA 0.834 5.410 4.570 0.011 0.000 0.324 34 c C 1.143 175.275 174.090 0.071 0.000 1.240 34 c CA -1.019 55.362 56.329 0.086 0.000 1.632 34 c CB 0.902 43.462 42.510 0.082 0.000 2.241 34 c HN 0.514 nan 8.230 nan 0.000 0.499 35 A N 2.330 125.192 122.820 0.069 0.000 2.466 35 A HA 0.431 4.758 4.320 0.011 0.000 0.238 35 A C -0.051 177.577 177.584 0.073 0.000 1.074 35 A CA -0.192 51.888 52.037 0.071 0.000 0.774 35 A CB 0.022 19.076 19.000 0.091 0.000 1.015 35 A HN 0.850 nan 8.150 nan 0.000 0.498 36 L N 1.177 122.426 121.223 0.044 0.000 2.578 36 L HA 0.051 4.397 4.340 0.011 0.000 0.279 36 L C 0.524 177.406 176.870 0.021 0.000 1.227 36 L CA 1.572 56.425 54.840 0.020 0.000 0.900 36 L CB -0.126 41.926 42.059 -0.011 0.000 1.144 36 L HN 0.781 nan 8.230 nan 0.000 0.496 37 Q N 4.018 123.829 119.800 0.019 0.000 2.372 37 Q HA 0.587 4.933 4.340 0.011 0.000 0.273 37 Q C -1.178 174.791 176.000 -0.051 0.000 1.078 37 Q CA -0.753 55.062 55.803 0.019 0.000 0.806 37 Q CB 2.676 31.504 28.738 0.150 0.000 1.332 37 Q HN 0.409 nan 8.270 nan 0.000 0.435 38 I N 2.161 122.652 120.570 -0.133 0.000 2.359 38 I HA 0.431 4.607 4.170 0.011 0.000 0.294 38 I C -0.441 175.635 176.117 -0.069 0.000 0.987 38 I CA -0.806 60.419 61.300 -0.126 0.000 1.225 38 I CB 1.275 39.150 38.000 -0.208 0.000 1.366 38 I HN 0.328 nan 8.210 nan 0.000 0.466 39 V N 5.101 124.992 119.914 -0.038 0.000 2.487 39 V HA 0.710 4.837 4.120 0.011 0.000 0.298 39 V C 0.187 176.281 176.094 0.000 0.000 1.028 39 V CA -0.610 61.685 62.300 -0.008 0.000 0.860 39 V CB 1.708 33.535 31.823 0.008 0.000 0.991 39 V HN 0.897 nan 8.190 nan 0.000 0.427 40 A N 4.002 126.832 122.820 0.017 0.000 2.331 40 A HA 0.913 5.240 4.320 0.011 0.000 0.320 40 A C 0.222 177.838 177.584 0.054 0.000 1.138 40 A CA -0.532 51.529 52.037 0.040 0.000 0.790 40 A CB 1.134 20.172 19.000 0.063 0.000 1.206 40 A HN 1.132 nan 8.150 nan 0.000 0.470 41 R N 2.267 122.813 120.500 0.077 0.000 2.308 41 R HA 0.640 4.987 4.340 0.011 0.000 0.305 41 R C -0.459 175.876 176.300 0.058 0.000 1.053 41 R CA -0.291 55.850 56.100 0.068 0.000 0.957 41 R CB -0.171 30.179 30.300 0.084 0.000 1.022 41 R HN 0.769 nan 8.270 nan 0.000 0.461 42 L N 2.410 123.658 121.223 0.040 0.000 2.375 42 L HA 0.399 4.745 4.340 0.011 0.000 0.271 42 L C 2.202 179.084 176.870 0.021 0.000 1.107 42 L CA -0.140 54.718 54.840 0.030 0.000 0.806 42 L CB 1.233 43.308 42.059 0.027 0.000 1.146 42 L HN 0.987 nan 8.230 nan 0.000 0.447 43 K N 1.617 122.023 120.400 0.010 0.000 2.001 43 K HA -0.142 4.184 4.320 0.011 0.000 0.208 43 K C 1.425 178.027 176.600 0.003 0.000 1.048 43 K CA 1.868 58.158 56.287 0.004 0.000 0.932 43 K CB -0.652 31.843 32.500 -0.009 0.000 0.715 43 K HN 0.663 nan 8.250 nan 0.000 0.437 44 N N 0.355 119.056 118.700 0.002 0.000 2.446 44 N HA -0.051 4.695 4.740 0.011 0.000 0.179 44 N C 0.999 176.512 175.510 0.005 0.000 1.054 44 N CA 1.036 54.087 53.050 0.002 0.000 0.905 44 N CB 0.185 38.672 38.487 0.000 0.000 0.973 44 N HN 0.647 nan 8.380 nan 0.000 0.448 45 N N 0.096 118.801 118.700 0.008 0.000 2.648 45 N HA 0.004 4.750 4.740 0.011 0.000 0.234 45 N C 0.123 175.637 175.510 0.008 0.000 1.034 45 N CA 0.279 53.334 53.050 0.009 0.000 1.205 45 N CB -0.582 37.913 38.487 0.012 0.000 1.573 45 N HN 0.259 nan 8.380 nan 0.000 0.615 46 N N -0.083 118.623 118.700 0.009 0.000 2.272 46 N HA 0.466 5.212 4.740 0.011 0.000 0.305 46 N C -1.012 174.506 175.510 0.013 0.000 1.103 46 N CA -0.751 52.306 53.050 0.013 0.000 0.791 46 N CB 2.069 40.565 38.487 0.015 0.000 1.356 46 N HN -0.038 nan 8.380 nan 0.000 0.486 47 R N 0.213 120.723 120.500 0.016 0.000 2.549 47 R HA 0.408 4.754 4.340 0.011 0.000 0.259 47 R C -0.574 175.736 176.300 0.017 0.000 1.095 47 R CA -0.732 55.377 56.100 0.015 0.000 1.148 47 R CB 0.581 30.891 30.300 0.017 0.000 1.181 47 R HN 0.647 nan 8.270 nan 0.000 0.571 48 Q N 0.725 120.531 119.800 0.011 0.000 2.333 48 Q HA 0.493 4.839 4.340 0.011 0.000 0.267 48 Q C -1.481 174.517 176.000 -0.002 0.000 1.012 48 Q CA -0.791 55.019 55.803 0.012 0.000 0.824 48 Q CB 1.974 30.718 28.738 0.010 0.000 1.290 48 Q HN 0.511 nan 8.270 nan 0.000 0.449 49 V N 0.133 120.050 119.914 0.005 0.000 2.735 49 V HA 0.661 4.787 4.120 0.011 0.000 0.310 49 V C -0.554 175.536 176.094 -0.007 0.000 1.061 49 V CA -1.047 61.246 62.300 -0.011 0.000 0.913 49 V CB 1.528 33.363 31.823 0.019 0.000 1.005 49 V HN 0.892 nan 8.190 nan 0.000 0.428 50 c N 5.918 124.501 118.600 -0.028 0.000 2.514 50 c HA 0.658 5.235 4.570 0.011 0.000 0.392 50 c C 0.421 174.572 174.090 0.101 0.000 1.294 50 c CA -0.474 55.889 56.329 0.057 0.000 1.957 50 c CB -0.976 41.604 42.510 0.117 0.000 2.541 50 c HN 0.914 nan 8.230 nan 0.000 0.569 51 I N 0.262 120.824 120.570 -0.014 0.000 2.569 51 I HA 0.458 4.635 4.170 0.011 0.000 0.296 51 I C -0.397 175.436 176.117 -0.475 0.000 1.028 51 I CA -0.404 60.832 61.300 -0.106 0.000 1.082 51 I CB 1.294 39.252 38.000 -0.071 0.000 1.264 51 I HN 0.360 nan 8.210 nan 0.000 0.429 52 D N 7.285 127.415 120.400 -0.450 0.000 2.451 52 D HA 0.131 4.778 4.640 0.011 0.000 0.254 52 D C -1.610 174.360 176.300 -0.550 0.000 1.204 52 D CA -1.715 51.859 54.000 -0.710 0.000 0.896 52 D CB 1.360 42.054 40.800 -0.177 0.000 1.136 52 D HN 0.358 nan 8.370 nan 0.000 0.499 53 P HA -0.165 nan 4.420 nan 0.000 0.218 53 P C 0.444 177.575 177.300 -0.281 0.000 1.146 53 P CA 1.355 64.225 63.100 -0.385 0.000 0.820 53 P CB 0.169 31.685 31.700 -0.307 0.000 0.778 54 K N -0.969 119.294 120.400 -0.228 0.000 2.469 54 K HA 0.134 4.460 4.320 0.011 0.000 0.201 54 K C 0.451 176.971 176.600 -0.132 0.000 1.028 54 K CA -0.176 56.028 56.287 -0.139 0.000 1.170 54 K CB -0.192 32.267 32.500 -0.069 0.000 0.874 54 K HN 0.270 nan 8.250 nan 0.000 0.507 55 L N 1.714 122.808 121.223 -0.216 0.000 2.499 55 L HA -0.036 4.310 4.340 0.011 0.000 0.273 55 L C 1.770 178.518 176.870 -0.203 0.000 1.195 55 L CA 0.082 54.794 54.840 -0.215 0.000 0.882 55 L CB 0.517 42.338 42.059 -0.396 0.000 1.133 55 L HN 0.104 nan 8.230 nan 0.000 0.483 56 K N 4.217 124.594 120.400 -0.038 0.000 2.032 56 K HA -0.222 4.105 4.320 0.011 0.000 0.218 56 K C 1.856 178.506 176.600 0.084 0.000 1.054 56 K CA 2.658 58.971 56.287 0.042 0.000 0.941 56 K CB -0.197 32.371 32.500 0.114 0.000 0.720 56 K HN 0.825 nan 8.250 nan 0.000 0.449 57 W N 0.448 121.786 121.300 0.064 0.000 2.467 57 W HA -0.111 4.547 4.660 -0.004 0.000 0.275 57 W C 1.262 177.893 176.519 0.187 0.000 1.239 57 W CA 0.236 57.670 57.345 0.148 0.000 1.266 57 W CB -0.567 28.942 29.460 0.082 0.000 1.112 57 W HN -0.006 nan 8.180 nan 0.000 0.576 58 I N 2.092 122.251 120.570 -0.684 0.000 2.142 58 I HA -0.318 3.858 4.170 0.011 0.000 0.240 58 I C 2.760 178.767 176.117 -0.182 0.000 1.078 58 I CA 1.761 62.664 61.300 -0.662 0.000 1.343 58 I CB -1.309 36.230 38.000 -0.769 0.000 1.046 58 I HN 0.122 nan 8.210 nan 0.000 0.405 59 Q N 0.674 120.389 119.800 -0.142 0.000 2.029 59 Q HA -0.279 4.067 4.340 0.011 0.000 0.209 59 Q C 1.997 178.003 176.000 0.010 0.000 0.999 59 Q CA 2.071 57.839 55.803 -0.058 0.000 0.857 59 Q CB -0.480 28.229 28.738 -0.049 0.000 0.926 59 Q HN 0.589 nan 8.270 nan 0.000 0.415 60 E N -0.334 119.905 120.200 0.064 0.000 2.333 60 E HA -0.153 4.203 4.350 0.011 0.000 0.198 60 E C 1.331 177.902 176.600 -0.049 0.000 1.007 60 E CA 0.786 57.198 56.400 0.020 0.000 0.845 60 E CB -0.011 29.707 29.700 0.030 0.000 0.766 60 E HN 0.429 nan 8.360 nan 0.000 0.507 61 Y N -0.408 119.918 120.300 0.045 0.000 2.482 61 Y HA 0.102 4.657 4.550 0.008 0.000 0.270 61 Y C 1.626 177.531 175.900 0.010 0.000 1.152 61 Y CA 0.109 58.245 58.100 0.061 0.000 1.292 61 Y CB 0.378 38.929 38.460 0.152 0.000 1.070 61 Y HN -0.007 nan 8.280 nan 0.000 0.528 62 L N -0.498 120.777 121.223 0.086 0.000 2.341 62 L HA -0.081 4.265 4.340 0.011 0.000 0.214 62 L C 2.022 178.894 176.870 0.003 0.000 1.115 62 L CA 0.473 55.328 54.840 0.024 0.000 0.820 62 L CB -0.134 41.915 42.059 -0.016 0.000 0.944 62 L HN 0.155 nan 8.230 nan 0.000 0.452 63 E N 1.009 121.202 120.200 -0.012 0.000 2.038 63 E HA -0.150 4.206 4.350 0.011 0.000 0.195 63 E C 0.889 177.476 176.600 -0.023 0.000 1.000 63 E CA 1.253 57.637 56.400 -0.027 0.000 0.803 63 E CB -0.162 29.510 29.700 -0.047 0.000 0.750 63 E HN 0.383 nan 8.360 nan 0.000 0.448 64 K N 0.000 120.384 120.400 -0.026 0.000 2.780 64 K HA 0.000 4.326 4.320 0.011 0.000 0.191 64 K CA 0.000 56.275 56.287 -0.020 0.000 0.838 64 K CB 0.000 32.483 32.500 -0.029 0.000 1.064 64 K HN 0.000 nan 8.250 nan 0.000 0.543