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_B DATA FIRST_RESID 4 DATA SEQUENCE SLSYRcPcRF FESHVARANV KHLKILNTPN cALQIVARLK NNNRQVcIDP DATA SEQUENCE KLKWIQEYLE KA 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 0.000 174.635 174.600 0.058 0.000 1.055 4 S CA 0.000 58.261 58.200 0.101 0.000 1.107 4 S CB 0.000 63.243 63.200 0.072 0.000 0.593 5 L N 0.879 122.133 121.223 0.051 0.000 2.638 5 L HA 0.540 4.880 4.340 -0.000 0.000 0.232 5 L C 1.725 178.618 176.870 0.037 0.000 1.099 5 L CA 0.710 55.569 54.840 0.033 0.000 0.883 5 L CB -0.214 41.860 42.059 0.024 0.000 1.136 5 L HN 0.299 nan 8.230 nan 0.000 0.492 6 S N -1.510 114.228 115.700 0.064 0.000 2.545 6 S HA 0.118 4.588 4.470 -0.000 0.000 0.232 6 S C 0.424 175.089 174.600 0.108 0.000 1.070 6 S CA -0.207 58.036 58.200 0.072 0.000 0.923 6 S CB -0.439 62.804 63.200 0.072 0.000 0.806 6 S HN 0.320 nan 8.310 nan 0.000 0.506 7 Y N 4.825 125.126 120.300 0.001 0.000 2.323 7 Y HA 0.636 5.187 4.550 0.002 0.000 0.331 7 Y C 0.012 175.911 175.900 -0.001 0.000 1.092 7 Y CA -1.098 57.002 58.100 0.000 0.000 1.150 7 Y CB 0.870 39.331 38.460 0.001 0.000 1.200 7 Y HN 0.372 nan 8.280 nan 0.000 0.472 8 R N 3.875 123.941 120.500 -0.723 0.000 2.764 8 R HA 0.617 4.957 4.340 -0.000 0.000 0.270 8 R C -1.537 174.320 176.300 -0.739 0.000 1.014 8 R CA -0.838 54.916 56.100 -0.577 0.000 0.904 8 R CB 0.329 30.473 30.300 -0.259 0.000 1.236 8 R HN 0.679 nan 8.270 nan 0.000 0.466 9 c N 2.534 120.877 118.600 -0.428 0.000 2.642 9 c HA 0.168 4.737 4.570 -0.000 0.000 0.420 9 c C -0.661 173.309 174.090 -0.201 0.000 1.349 9 c CA -0.903 55.264 56.329 -0.271 0.000 1.821 9 c CB 0.427 42.852 42.510 -0.143 0.000 2.637 9 c HN 0.650 nan 8.230 nan 0.000 0.605 10 P HA 0.012 nan 4.420 nan 0.000 0.229 10 P C -0.121 177.127 177.300 -0.088 0.000 1.160 10 P CA 0.753 63.799 63.100 -0.091 0.000 0.777 10 P CB 0.005 31.683 31.700 -0.038 0.000 0.814 11 c N 0.906 119.446 118.600 -0.100 0.000 2.264 11 c HA 0.394 4.964 4.570 -0.000 0.000 0.324 11 c C 2.017 175.970 174.090 -0.229 0.000 1.267 11 c CA -0.511 55.721 56.329 -0.162 0.000 1.618 11 c CB 0.491 42.939 42.510 -0.104 0.000 2.278 11 c HN 0.195 nan 8.230 nan 0.000 0.499 12 R N 1.351 121.730 120.500 -0.201 0.000 2.173 12 R HA 0.197 4.536 4.340 -0.000 0.000 0.208 12 R C 0.094 176.401 176.300 0.012 0.000 1.035 12 R CA 0.991 57.046 56.100 -0.076 0.000 1.004 12 R CB 0.313 30.636 30.300 0.039 0.000 0.917 12 R HN 0.812 nan 8.270 nan 0.000 0.462 13 F N -4.086 115.724 119.950 -0.233 0.000 2.741 13 F HA 0.430 4.957 4.527 0.001 0.000 0.313 13 F C -1.534 174.125 175.800 -0.234 0.000 1.153 13 F CA -2.058 55.769 58.000 -0.290 0.000 0.931 13 F CB 0.718 39.642 39.000 -0.127 0.000 1.335 13 F HN -0.351 nan 8.300 nan 0.000 0.460 14 F N 0.981 120.992 119.950 0.103 0.000 2.422 14 F HA 0.442 4.968 4.527 -0.001 0.000 0.333 14 F C 0.127 176.005 175.800 0.131 0.000 1.095 14 F CA -0.892 57.108 58.000 0.000 0.000 1.038 14 F CB 1.684 40.694 39.000 0.017 0.000 1.156 14 F HN 0.387 nan 8.300 nan 0.000 0.483 15 E N 1.651 122.006 120.200 0.258 0.000 2.130 15 E HA 0.158 4.508 4.350 -0.000 0.000 0.284 15 E C -0.226 176.505 176.600 0.219 0.000 1.018 15 E CA -0.185 56.370 56.400 0.258 0.000 0.817 15 E CB 1.368 31.175 29.700 0.178 0.000 1.078 15 E HN 0.559 nan 8.360 nan 0.000 0.396 16 S N 1.507 117.363 115.700 0.260 0.000 2.556 16 S HA 0.031 4.501 4.470 -0.000 0.000 0.216 16 S C 0.912 175.610 174.600 0.163 0.000 0.970 16 S CA -0.175 58.136 58.200 0.185 0.000 0.912 16 S CB 0.129 63.438 63.200 0.181 0.000 0.790 16 S HN 0.520 nan 8.310 nan 0.000 0.504 17 H N 1.134 120.283 119.070 0.131 0.000 2.549 17 H HA 0.238 4.794 4.556 -0.000 0.000 0.279 17 H C 0.550 175.963 175.328 0.141 0.000 1.018 17 H CA -0.038 56.084 56.048 0.123 0.000 1.175 17 H CB 0.565 30.386 29.762 0.098 0.000 1.485 17 H HN 0.265 nan 8.280 nan 0.000 0.543 18 V N 0.138 120.207 119.914 0.259 0.000 2.614 18 V HA 0.583 4.702 4.120 -0.000 0.000 0.291 18 V C 0.482 176.746 176.094 0.284 0.000 1.049 18 V CA -0.742 61.709 62.300 0.251 0.000 1.038 18 V CB 1.058 33.041 31.823 0.267 0.000 0.980 18 V HN 0.188 nan 8.190 nan 0.000 0.481 19 A N 4.383 127.261 122.820 0.097 0.000 2.312 19 A HA 0.592 4.912 4.320 -0.000 0.000 0.328 19 A C 1.148 178.458 177.584 -0.457 0.000 1.158 19 A CA -0.492 51.473 52.037 -0.120 0.000 0.821 19 A CB 0.895 19.829 19.000 -0.111 0.000 1.170 19 A HN 1.034 nan 8.150 nan 0.000 0.490 20 R N 1.505 121.319 120.500 -1.143 0.000 2.103 20 R HA -0.202 4.138 4.340 -0.000 0.000 0.242 20 R C 1.955 177.883 176.300 -0.621 0.000 1.142 20 R CA 1.959 57.163 56.100 -1.494 0.000 0.960 20 R CB -0.365 29.048 30.300 -1.478 0.000 0.858 20 R HN 0.855 nan 8.270 nan 0.000 0.439 21 A N 0.965 123.544 122.820 -0.401 0.000 2.032 21 A HA -0.169 4.151 4.320 -0.000 0.000 0.221 21 A C 1.504 179.002 177.584 -0.145 0.000 1.165 21 A CA 1.680 53.588 52.037 -0.216 0.000 0.645 21 A CB -0.401 18.506 19.000 -0.155 0.000 0.807 21 A HN 0.436 nan 8.150 nan 0.000 0.453 22 N N -0.432 118.185 118.700 -0.138 0.000 2.422 22 N HA 0.041 4.781 4.740 -0.000 0.000 0.181 22 N C 0.438 175.934 175.510 -0.022 0.000 1.080 22 N CA 0.945 53.963 53.050 -0.054 0.000 0.893 22 N CB 0.299 38.778 38.487 -0.013 0.000 0.973 22 N HN 0.472 nan 8.380 nan 0.000 0.456 23 V N -0.757 119.130 119.914 -0.045 0.000 2.439 23 V HA 0.385 4.505 4.120 -0.000 0.000 0.282 23 V C 1.071 177.186 176.094 0.035 0.000 1.039 23 V CA -0.658 61.663 62.300 0.035 0.000 0.913 23 V CB 2.115 34.014 31.823 0.128 0.000 0.983 23 V HN -0.148 nan 8.190 nan 0.000 0.460 24 K N 2.708 123.151 120.400 0.071 0.000 2.242 24 K HA 0.211 4.531 4.320 -0.000 0.000 0.200 24 K C 0.591 177.286 176.600 0.159 0.000 1.050 24 K CA 0.478 56.816 56.287 0.084 0.000 0.981 24 K CB 0.136 32.681 32.500 0.074 0.000 0.795 24 K HN 0.970 nan 8.250 nan 0.000 0.477 25 H N -0.737 118.358 119.070 0.042 0.000 3.085 25 H HA 0.285 4.840 4.556 -0.002 0.000 0.356 25 H C -1.892 173.470 175.328 0.057 0.000 1.178 25 H CA -0.715 55.358 56.048 0.043 0.000 1.214 25 H CB 1.017 30.796 29.762 0.028 0.000 1.881 25 H HN -0.034 nan 8.280 nan 0.000 0.538 26 L N 3.758 124.665 121.223 -0.527 0.000 2.362 26 L HA 0.517 4.857 4.340 -0.000 0.000 0.271 26 L C -0.534 176.026 176.870 -0.517 0.000 1.002 26 L CA -0.684 53.945 54.840 -0.353 0.000 0.818 26 L CB 2.280 44.253 42.059 -0.144 0.000 1.298 26 L HN 0.431 nan 8.230 nan 0.000 0.420 27 K N 3.438 123.682 120.400 -0.260 0.000 2.615 27 K HA 0.465 4.784 4.320 -0.000 0.000 0.249 27 K C -1.249 175.306 176.600 -0.075 0.000 0.977 27 K CA -0.553 55.645 56.287 -0.149 0.000 0.833 27 K CB 1.846 34.323 32.500 -0.039 0.000 1.208 27 K HN 0.485 nan 8.250 nan 0.000 0.443 28 I N 5.162 125.694 120.570 -0.063 0.000 2.533 28 I HA 0.059 4.229 4.170 -0.000 0.000 0.284 28 I C 0.107 176.218 176.117 -0.010 0.000 1.109 28 I CA -0.101 61.173 61.300 -0.043 0.000 1.412 28 I CB 0.446 38.419 38.000 -0.045 0.000 1.396 28 I HN 0.365 nan 8.210 nan 0.000 0.543 29 L N 6.398 127.624 121.223 0.005 0.000 2.292 29 L HA 0.254 4.594 4.340 -0.000 0.000 0.284 29 L C 0.180 177.071 176.870 0.034 0.000 1.065 29 L CA -0.733 54.123 54.840 0.027 0.000 0.806 29 L CB 0.934 43.016 42.059 0.039 0.000 1.175 29 L HN 0.650 nan 8.230 nan 0.000 0.431 30 N N 0.970 119.692 118.700 0.037 0.000 2.405 30 N HA 0.168 4.908 4.740 -0.000 0.000 0.260 30 N C -0.961 174.588 175.510 0.065 0.000 1.152 30 N CA -0.184 52.890 53.050 0.040 0.000 0.948 30 N CB 0.825 39.329 38.487 0.029 0.000 1.111 30 N HN 0.487 nan 8.380 nan 0.000 0.485 31 T N 3.437 118.038 114.554 0.079 0.000 3.348 31 T HA 0.290 4.640 4.350 -0.000 0.000 0.328 31 T C -2.767 172.021 174.700 0.146 0.000 0.913 31 T CA -0.849 61.337 62.100 0.142 0.000 1.043 31 T CB 1.259 70.219 68.868 0.153 0.000 1.021 31 T HN 0.426 nan 8.240 nan 0.000 0.461 32 P HA 0.290 nan 4.420 nan 0.000 0.269 32 P C 0.268 177.651 177.300 0.139 0.000 1.209 32 P CA -0.071 63.062 63.100 0.055 0.000 0.776 32 P CB 0.340 32.000 31.700 -0.067 0.000 0.876 33 N N -1.911 116.845 118.700 0.094 0.000 2.741 33 N HA -0.153 4.587 4.740 -0.000 0.000 0.251 33 N C -0.774 174.809 175.510 0.122 0.000 1.112 33 N CA 0.815 53.931 53.050 0.109 0.000 0.750 33 N CB -2.135 36.432 38.487 0.133 0.000 1.119 33 N HN 0.357 nan 8.380 nan 0.000 0.561 34 c N -0.361 118.307 118.600 0.113 0.000 2.802 34 c HA 0.855 5.425 4.570 -0.000 0.000 0.307 34 c C 1.230 175.368 174.090 0.080 0.000 1.222 34 c CA -0.787 55.594 56.329 0.087 0.000 1.580 34 c CB 1.557 44.120 42.510 0.087 0.000 2.119 34 c HN 0.523 nan 8.230 nan 0.000 0.479 35 A N 1.365 124.236 122.820 0.086 0.000 2.366 35 A HA 0.453 4.773 4.320 -0.000 0.000 0.250 35 A C 0.106 177.755 177.584 0.108 0.000 1.099 35 A CA -0.139 51.959 52.037 0.101 0.000 0.794 35 A CB 0.035 19.120 19.000 0.142 0.000 1.056 35 A HN 0.902 nan 8.150 nan 0.000 0.499 36 L N 0.496 121.760 121.223 0.069 0.000 2.525 36 L HA 0.028 4.368 4.340 -0.000 0.000 0.278 36 L C 0.224 177.120 176.870 0.045 0.000 1.218 36 L CA 0.982 55.838 54.840 0.026 0.000 0.878 36 L CB 0.105 42.142 42.059 -0.036 0.000 1.127 36 L HN 0.764 nan 8.230 nan 0.000 0.492 37 Q N 4.276 124.094 119.800 0.030 0.000 2.305 37 Q HA 0.549 4.889 4.340 -0.000 0.000 0.271 37 Q C -1.304 174.679 176.000 -0.029 0.000 1.046 37 Q CA -0.508 55.335 55.803 0.068 0.000 0.798 37 Q CB 2.988 31.827 28.738 0.168 0.000 1.286 37 Q HN 0.500 nan 8.270 nan 0.000 0.435 38 I N 2.123 122.630 120.570 -0.105 0.000 2.406 38 I HA 0.426 4.596 4.170 -0.000 0.000 0.290 38 I C -0.588 175.492 176.117 -0.062 0.000 0.999 38 I CA -1.016 60.216 61.300 -0.114 0.000 1.124 38 I CB 1.824 39.704 38.000 -0.200 0.000 1.289 38 I HN 0.229 nan 8.210 nan 0.000 0.441 39 V N 5.299 125.192 119.914 -0.035 0.000 2.472 39 V HA 0.759 4.878 4.120 -0.000 0.000 0.290 39 V C 0.232 176.320 176.094 -0.010 0.000 1.037 39 V CA -0.396 61.901 62.300 -0.006 0.000 0.908 39 V CB 1.575 33.409 31.823 0.018 0.000 0.985 39 V HN 0.841 nan 8.190 nan 0.000 0.454 40 A N 4.799 127.632 122.820 0.022 0.000 2.365 40 A HA 0.820 5.140 4.320 -0.000 0.000 0.318 40 A C -0.435 177.197 177.584 0.081 0.000 1.091 40 A CA -0.844 51.225 52.037 0.053 0.000 0.763 40 A CB 1.225 20.278 19.000 0.088 0.000 1.248 40 A HN 0.796 nan 8.150 nan 0.000 0.442 41 R N 2.169 122.738 120.500 0.116 0.000 2.229 41 R HA 0.540 4.880 4.340 -0.000 0.000 0.328 41 R C -0.869 175.483 176.300 0.087 0.000 1.009 41 R CA -0.390 55.773 56.100 0.105 0.000 0.864 41 R CB 0.389 30.767 30.300 0.130 0.000 1.085 41 R HN 0.742 nan 8.270 nan 0.000 0.453 42 L N 4.631 125.893 121.223 0.065 0.000 2.397 42 L HA 0.121 4.461 4.340 -0.000 0.000 0.271 42 L C 1.617 178.511 176.870 0.039 0.000 1.148 42 L CA -0.136 54.736 54.840 0.053 0.000 0.825 42 L CB 0.881 42.970 42.059 0.049 0.000 1.117 42 L HN 0.732 nan 8.230 nan 0.000 0.456 43 K N 2.419 122.835 120.400 0.028 0.000 1.977 43 K HA -0.207 4.113 4.320 -0.000 0.000 0.218 43 K C 1.364 177.973 176.600 0.014 0.000 1.051 43 K CA 2.616 58.913 56.287 0.017 0.000 0.953 43 K CB 0.063 32.565 32.500 0.003 0.000 0.727 43 K HN 0.632 nan 8.250 nan 0.000 0.445 44 N N -0.650 118.057 118.700 0.013 0.000 2.415 44 N HA -0.039 4.700 4.740 -0.000 0.000 0.174 44 N C 0.777 176.294 175.510 0.012 0.000 1.048 44 N CA 0.866 53.922 53.050 0.010 0.000 0.895 44 N CB 0.190 38.681 38.487 0.007 0.000 1.036 44 N HN 0.380 nan 8.380 nan 0.000 0.449 45 N N -0.595 118.115 118.700 0.016 0.000 2.254 45 N HA 0.101 4.841 4.740 -0.000 0.000 0.190 45 N C 0.086 175.607 175.510 0.019 0.000 1.107 45 N CA 0.068 53.128 53.050 0.017 0.000 0.869 45 N CB 0.208 38.707 38.487 0.020 0.000 0.983 45 N HN -0.104 nan 8.380 nan 0.000 0.487 46 N N -0.474 118.239 118.700 0.022 0.000 2.753 46 N HA -0.220 4.520 4.740 -0.000 0.000 0.251 46 N C -1.153 174.373 175.510 0.027 0.000 1.097 46 N CA 0.503 53.567 53.050 0.024 0.000 0.786 46 N CB -0.872 37.624 38.487 0.016 0.000 1.137 46 N HN 0.428 nan 8.380 nan 0.000 0.566 47 R N 0.154 120.671 120.500 0.029 0.000 2.594 47 R HA 0.192 4.532 4.340 -0.000 0.000 0.272 47 R C 0.089 176.410 176.300 0.035 0.000 1.074 47 R CA -0.053 56.064 56.100 0.029 0.000 1.105 47 R CB 0.452 30.769 30.300 0.029 0.000 1.008 47 R HN 0.201 nan 8.270 nan 0.000 0.472 48 Q N 1.734 121.551 119.800 0.028 0.000 2.314 48 Q HA 0.328 4.667 4.340 -0.000 0.000 0.259 48 Q C -1.138 174.869 176.000 0.013 0.000 0.951 48 Q CA -0.464 55.358 55.803 0.031 0.000 0.909 48 Q CB 1.670 30.426 28.738 0.029 0.000 1.236 48 Q HN 0.484 nan 8.270 nan 0.000 0.444 49 V N -0.224 119.699 119.914 0.015 0.000 2.962 49 V HA 0.673 4.792 4.120 -0.000 0.000 0.313 49 V C -0.656 175.431 176.094 -0.013 0.000 1.099 49 V CA -1.131 61.161 62.300 -0.013 0.000 0.971 49 V CB 1.839 33.667 31.823 0.008 0.000 1.028 49 V HN 0.795 nan 8.190 nan 0.000 0.430 50 c N 4.961 123.531 118.600 -0.049 0.000 2.394 50 c HA 0.705 5.275 4.570 -0.000 0.000 0.362 50 c C 0.377 174.509 174.090 0.070 0.000 1.268 50 c CA -0.468 55.880 56.329 0.032 0.000 1.828 50 c CB -1.042 41.510 42.510 0.069 0.000 2.442 50 c HN 0.885 nan 8.230 nan 0.000 0.549 51 I N 0.162 120.734 120.570 0.004 0.000 2.603 51 I HA 0.504 4.674 4.170 -0.000 0.000 0.300 51 I C -0.298 175.639 176.117 -0.300 0.000 1.017 51 I CA -0.421 60.843 61.300 -0.060 0.000 1.098 51 I CB 1.090 39.056 38.000 -0.057 0.000 1.279 51 I HN 0.326 nan 8.210 nan 0.000 0.437 52 D N 6.195 126.446 120.400 -0.248 0.000 2.434 52 D HA 0.152 4.792 4.640 -0.000 0.000 0.252 52 D C -1.705 174.285 176.300 -0.517 0.000 1.185 52 D CA -1.752 51.990 54.000 -0.430 0.000 0.886 52 D CB 1.391 42.118 40.800 -0.122 0.000 1.148 52 D HN 0.348 nan 8.370 nan 0.000 0.483 53 P HA -0.097 nan 4.420 nan 0.000 0.222 53 P C 0.663 177.757 177.300 -0.342 0.000 1.147 53 P CA 1.116 63.939 63.100 -0.461 0.000 0.790 53 P CB 0.208 31.654 31.700 -0.423 0.000 0.780 54 K N -0.935 119.297 120.400 -0.280 0.000 2.504 54 K HA 0.020 4.340 4.320 -0.000 0.000 0.195 54 K C 0.601 177.082 176.600 -0.198 0.000 1.036 54 K CA 0.084 56.261 56.287 -0.184 0.000 0.984 54 K CB -0.401 32.037 32.500 -0.103 0.000 0.788 54 K HN 0.239 nan 8.250 nan 0.000 0.488 55 L N 2.195 123.242 121.223 -0.295 0.000 2.499 55 L HA -0.109 4.231 4.340 -0.000 0.000 0.273 55 L C 1.866 178.527 176.870 -0.349 0.000 1.195 55 L CA -0.166 54.469 54.840 -0.341 0.000 0.882 55 L CB 0.730 42.444 42.059 -0.575 0.000 1.133 55 L HN 0.088 nan 8.230 nan 0.000 0.483 56 K N 3.392 123.696 120.400 -0.160 0.000 2.074 56 K HA -0.174 4.146 4.320 -0.000 0.000 0.209 56 K C 1.608 178.190 176.600 -0.032 0.000 1.048 56 K CA 1.697 57.947 56.287 -0.062 0.000 0.926 56 K CB -1.138 31.377 32.500 0.025 0.000 0.713 56 K HN 0.914 nan 8.250 nan 0.000 0.444 57 W N 0.837 122.114 121.300 -0.038 0.000 2.402 57 W HA 0.043 4.703 4.660 -0.000 0.000 0.286 57 W C 1.716 178.210 176.519 -0.042 0.000 1.221 57 W CA 0.371 57.694 57.345 -0.036 0.000 1.257 57 W CB -0.910 28.531 29.460 -0.032 0.000 1.120 57 W HN 0.063 nan 8.180 nan 0.000 0.551 58 I N 1.634 121.846 120.570 -0.598 0.000 2.179 58 I HA -0.270 3.900 4.170 -0.000 0.000 0.242 58 I C 2.747 178.721 176.117 -0.239 0.000 1.088 58 I CA 1.568 62.559 61.300 -0.515 0.000 1.357 58 I CB -1.377 36.208 38.000 -0.692 0.000 1.051 58 I HN 0.134 nan 8.210 nan 0.000 0.409 59 Q N 0.654 120.330 119.800 -0.206 0.000 2.020 59 Q HA -0.232 4.108 4.340 -0.000 0.000 0.202 59 Q C 2.351 178.317 176.000 -0.056 0.000 0.982 59 Q CA 2.466 58.199 55.803 -0.118 0.000 0.838 59 Q CB -0.210 28.469 28.738 -0.099 0.000 0.899 59 Q HN 0.670 nan 8.270 nan 0.000 0.423 60 E N -0.545 119.645 120.200 -0.017 0.000 2.219 60 E HA -0.248 4.102 4.350 -0.000 0.000 0.198 60 E C 1.737 178.351 176.600 0.024 0.000 0.998 60 E CA 1.726 58.139 56.400 0.022 0.000 0.818 60 E CB -1.563 28.177 29.700 0.066 0.000 0.741 60 E HN 0.707 nan 8.360 nan 0.000 0.477 61 Y N -0.017 120.296 120.300 0.022 0.000 2.231 61 Y HA 0.418 4.968 4.550 -0.000 0.000 0.294 61 Y C 2.609 178.502 175.900 -0.011 0.000 1.120 61 Y CA 1.135 59.247 58.100 0.021 0.000 1.141 61 Y CB -0.309 38.178 38.460 0.045 0.000 1.022 61 Y HN 0.270 nan 8.280 nan 0.000 0.523 62 L N 0.657 121.856 121.223 -0.040 0.000 2.291 62 L HA -0.138 4.202 4.340 -0.000 0.000 0.214 62 L C 2.414 179.264 176.870 -0.033 0.000 1.120 62 L CA 1.741 56.554 54.840 -0.046 0.000 0.799 62 L CB -0.454 41.561 42.059 -0.073 0.000 0.925 62 L HN 0.750 nan 8.230 nan 0.000 0.446 63 E N 0.815 120.998 120.200 -0.028 0.000 2.427 63 E HA -0.119 4.231 4.350 -0.000 0.000 0.196 63 E C 1.755 178.349 176.600 -0.010 0.000 1.028 63 E CA 0.840 57.228 56.400 -0.019 0.000 0.864 63 E CB -0.057 29.632 29.700 -0.018 0.000 0.813 63 E HN 0.351 nan 8.360 nan 0.000 0.514 64 K N 1.197 121.593 120.400 -0.006 0.000 2.546 64 K HA 0.514 4.834 4.320 -0.000 0.000 0.198 64 K C 0.388 176.986 176.600 -0.004 0.000 1.028 64 K CA 0.565 56.851 56.287 -0.001 0.000 1.150 64 K CB 0.033 32.536 32.500 0.006 0.000 0.876 64 K HN 0.393 nan 8.250 nan 0.000 0.508 65 A N 0.000 122.815 122.820 -0.009 0.000 0.000 65 A HA 0.000 4.320 4.320 -0.000 0.000 0.000 65 A CA 0.000 52.032 52.037 -0.009 0.000 0.000 65 A CB 0.000 18.993 19.000 -0.012 0.000 0.000 65 A HN 0.000 nan 8.150 nan 0.000 0.000