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_F DATA FIRST_RESID 3 DATA SEQUENCE VSLSYRcPcR FFESHVARAN VKHLKILNTP NcALQIVARL KNNNRQVcID DATA SEQUENCE PKLKWIQEYL EKALN 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 3 V HA 0.000 nan 4.120 nan 0.000 0.244 3 V C 0.000 176.130 176.094 0.060 0.000 1.182 3 V CA 0.000 62.334 62.300 0.057 0.000 1.235 3 V CB 0.000 31.840 31.823 0.029 0.000 1.184 4 S N 5.222 120.972 115.700 0.084 0.000 2.664 4 S HA 0.712 5.182 4.470 0.000 0.000 0.304 4 S C 0.495 175.130 174.600 0.060 0.000 1.099 4 S CA -0.596 57.656 58.200 0.087 0.000 1.003 4 S CB 1.794 65.089 63.200 0.158 0.000 1.092 4 S HN 0.814 nan 8.310 nan 0.000 0.525 5 L N 2.750 124.004 121.223 0.050 0.000 2.109 5 L HA 0.067 4.407 4.340 0.000 0.000 0.207 5 L C 2.630 179.525 176.870 0.041 0.000 1.086 5 L CA 2.303 57.164 54.840 0.036 0.000 0.760 5 L CB -1.093 40.983 42.059 0.027 0.000 0.910 5 L HN 0.892 nan 8.230 nan 0.000 0.437 6 S N -2.758 112.981 115.700 0.066 0.000 2.502 6 S HA 0.008 4.478 4.470 0.000 0.000 0.228 6 S C 0.656 175.319 174.600 0.106 0.000 1.061 6 S CA -0.219 58.025 58.200 0.073 0.000 0.935 6 S CB -0.470 62.774 63.200 0.074 0.000 0.809 6 S HN 0.190 nan 8.310 nan 0.000 0.510 7 Y N 4.718 125.018 120.300 -0.001 0.000 2.323 7 Y HA 0.623 5.173 4.550 0.000 0.000 0.331 7 Y C 0.014 175.913 175.900 -0.002 0.000 1.092 7 Y CA -1.155 56.944 58.100 -0.001 0.000 1.150 7 Y CB 0.868 39.327 38.460 -0.001 0.000 1.200 7 Y HN 0.366 nan 8.280 nan 0.000 0.472 8 R N 4.081 124.160 120.500 -0.701 0.000 2.774 8 R HA 0.631 4.971 4.340 0.000 0.000 0.272 8 R C -1.531 174.373 176.300 -0.660 0.000 1.000 8 R CA -0.807 54.968 56.100 -0.541 0.000 0.906 8 R CB 0.370 30.525 30.300 -0.243 0.000 1.227 8 R HN 0.691 nan 8.270 nan 0.000 0.468 9 c N 2.157 120.528 118.600 -0.382 0.000 2.676 9 c HA 0.181 4.751 4.570 0.000 0.000 0.416 9 c C -0.940 173.042 174.090 -0.180 0.000 1.299 9 c CA -0.859 55.323 56.329 -0.246 0.000 2.048 9 c CB 0.494 42.930 42.510 -0.123 0.000 2.713 9 c HN 0.674 nan 8.230 nan 0.000 0.624 10 P HA -0.000 nan 4.420 nan 0.000 0.221 10 P C -0.103 177.141 177.300 -0.094 0.000 1.150 10 P CA 0.893 63.937 63.100 -0.093 0.000 0.800 10 P CB 0.061 31.730 31.700 -0.053 0.000 0.787 11 c N 0.450 118.999 118.600 -0.084 0.000 2.255 11 c HA 0.322 4.892 4.570 0.000 0.000 0.326 11 c C 1.960 175.959 174.090 -0.152 0.000 1.258 11 c CA -0.578 55.684 56.329 -0.112 0.000 1.676 11 c CB 0.135 42.638 42.510 -0.012 0.000 2.314 11 c HN 0.245 nan 8.230 nan 0.000 0.509 12 R N 1.374 121.751 120.500 -0.204 0.000 2.090 12 R HA 0.078 4.418 4.340 0.000 0.000 0.228 12 R C 0.193 176.484 176.300 -0.015 0.000 1.110 12 R CA 1.432 57.474 56.100 -0.097 0.000 0.973 12 R CB 0.206 30.505 30.300 -0.001 0.000 0.869 12 R HN 0.847 nan 8.270 nan 0.000 0.440 13 F N -4.430 115.417 119.950 -0.173 0.000 3.169 13 F HA 0.442 4.969 4.527 0.000 0.000 0.325 13 F C -1.340 174.350 175.800 -0.184 0.000 1.175 13 F CA -1.912 55.903 58.000 -0.309 0.000 0.887 13 F CB 0.570 39.461 39.000 -0.181 0.000 1.457 13 F HN -0.411 nan 8.300 nan 0.000 0.496 14 F N 1.053 121.154 119.950 0.252 0.000 2.450 14 F HA 0.515 5.042 4.527 0.000 0.000 0.332 14 F C 0.064 175.996 175.800 0.220 0.000 1.093 14 F CA -1.398 56.666 58.000 0.106 0.000 1.003 14 F CB 1.338 40.365 39.000 0.045 0.000 1.151 14 F HN 0.301 nan 8.300 nan 0.000 0.474 15 E N 0.549 120.934 120.200 0.308 0.000 2.227 15 E HA 0.290 4.641 4.350 0.000 0.000 0.282 15 E C 0.079 176.745 176.600 0.110 0.000 1.015 15 E CA 0.026 56.557 56.400 0.219 0.000 0.823 15 E CB 1.563 31.359 29.700 0.159 0.000 1.081 15 E HN 0.628 nan 8.360 nan 0.000 0.396 16 S N 1.360 117.060 115.700 0.001 0.000 2.733 16 S HA 0.072 4.542 4.470 0.000 0.000 0.247 16 S C 0.366 174.838 174.600 -0.214 0.000 1.043 16 S CA -0.409 57.715 58.200 -0.127 0.000 1.066 16 S CB 0.106 63.194 63.200 -0.186 0.000 1.045 16 S HN 0.437 nan 8.310 nan 0.000 0.586 17 H N 1.406 120.548 119.070 0.121 0.000 2.533 17 H HA 0.532 5.088 4.556 0.000 0.000 0.281 17 H C -0.750 174.649 175.328 0.118 0.000 1.238 17 H CA -0.183 55.930 56.048 0.107 0.000 1.024 17 H CB 0.356 30.166 29.762 0.080 0.000 1.604 17 H HN 0.195 nan 8.280 nan 0.000 0.531 18 V N 1.204 121.258 119.914 0.233 0.000 2.459 18 V HA 0.558 4.678 4.120 0.000 0.000 0.295 18 V C 0.368 176.621 176.094 0.264 0.000 1.029 18 V CA -0.898 61.537 62.300 0.225 0.000 0.874 18 V CB 1.629 33.593 31.823 0.234 0.000 0.985 18 V HN 0.532 nan 8.190 nan 0.000 0.438 19 A N 4.253 127.093 122.820 0.033 0.000 2.303 19 A HA 0.726 5.046 4.320 0.000 0.000 0.317 19 A C 1.370 178.558 177.584 -0.659 0.000 1.149 19 A CA 0.176 52.074 52.037 -0.232 0.000 0.822 19 A CB 0.986 19.890 19.000 -0.160 0.000 1.131 19 A HN 1.159 nan 8.150 nan 0.000 0.493 20 R N 1.150 120.817 120.500 -1.389 0.000 2.113 20 R HA -0.131 4.209 4.340 0.000 0.000 0.244 20 R C 2.271 178.154 176.300 -0.695 0.000 1.142 20 R CA 2.954 58.105 56.100 -1.582 0.000 0.953 20 R CB -1.797 27.781 30.300 -1.204 0.000 0.860 20 R HN 1.793 nan 8.270 nan 0.000 0.438 21 A N 0.992 123.552 122.820 -0.432 0.000 2.076 21 A HA -0.133 4.187 4.320 0.000 0.000 0.220 21 A C 1.719 179.190 177.584 -0.188 0.000 1.160 21 A CA 1.360 53.252 52.037 -0.241 0.000 0.653 21 A CB -0.211 18.690 19.000 -0.165 0.000 0.801 21 A HN 0.644 nan 8.150 nan 0.000 0.455 22 N N -0.315 118.264 118.700 -0.202 0.000 2.336 22 N HA 0.110 4.850 4.740 0.000 0.000 0.189 22 N C -0.045 175.409 175.510 -0.093 0.000 1.113 22 N CA 0.887 53.867 53.050 -0.115 0.000 0.858 22 N CB 0.777 39.218 38.487 -0.077 0.000 0.970 22 N HN 0.460 nan 8.380 nan 0.000 0.471 23 V N -3.953 115.881 119.914 -0.133 0.000 2.823 23 V HA 0.822 4.942 4.120 0.000 0.000 0.312 23 V C 0.588 176.635 176.094 -0.078 0.000 1.072 23 V CA -0.730 61.523 62.300 -0.079 0.000 0.937 23 V CB 1.545 33.348 31.823 -0.033 0.000 1.013 23 V HN -0.092 nan 8.190 nan 0.000 0.430 24 K N 0.271 120.647 120.400 -0.040 0.000 2.325 24 K HA 0.431 4.751 4.320 0.000 0.000 0.203 24 K C 1.248 177.843 176.600 -0.008 0.000 1.128 24 K CA 0.971 57.243 56.287 -0.025 0.000 0.931 24 K CB -0.504 31.987 32.500 -0.015 0.000 1.125 24 K HN 1.993 nan 8.250 nan 0.000 0.487 25 H N 0.683 119.751 119.070 -0.004 0.000 2.317 25 H HA 0.711 5.267 4.556 0.000 0.000 0.231 25 H C -0.211 175.122 175.328 0.008 0.000 1.442 25 H CA -0.798 55.257 56.048 0.011 0.000 1.336 25 H CB -0.630 29.140 29.762 0.013 0.000 1.533 25 H HN 0.265 nan 8.280 nan 0.000 0.522 26 L N 1.630 122.849 121.223 -0.007 0.000 2.584 26 L HA 0.180 4.520 4.340 0.000 0.000 0.272 26 L C 0.631 177.512 176.870 0.019 0.000 1.195 26 L CA 0.815 55.643 54.840 -0.021 0.000 0.920 26 L CB 0.662 42.651 42.059 -0.116 0.000 1.173 26 L HN 0.581 nan 8.230 nan 0.000 0.489 27 K N 3.767 124.171 120.400 0.007 0.000 2.422 27 K HA 0.564 4.884 4.320 0.000 0.000 0.251 27 K C -0.981 175.622 176.600 0.004 0.000 0.933 27 K CA -0.765 55.531 56.287 0.016 0.000 0.798 27 K CB 1.609 34.117 32.500 0.013 0.000 1.238 27 K HN 0.398 nan 8.250 nan 0.000 0.428 28 I N 4.599 125.176 120.570 0.012 0.000 2.322 28 I HA 0.118 4.288 4.170 0.000 0.000 0.292 28 I C -0.326 175.796 176.117 0.009 0.000 1.060 28 I CA -0.691 60.610 61.300 0.003 0.000 1.309 28 I CB 0.607 38.611 38.000 0.006 0.000 1.415 28 I HN 0.359 nan 8.210 nan 0.000 0.492 29 L N 7.241 128.469 121.223 0.007 0.000 2.331 29 L HA 0.276 4.616 4.340 0.000 0.000 0.278 29 L C 0.109 176.993 176.870 0.023 0.000 1.106 29 L CA 0.370 55.219 54.840 0.016 0.000 0.824 29 L CB 0.523 42.590 42.059 0.013 0.000 1.142 29 L HN 0.529 nan 8.230 nan 0.000 0.443 30 N N 1.640 120.358 118.700 0.030 0.000 2.726 30 N HA 0.193 4.934 4.740 0.000 0.000 0.253 30 N C -1.044 174.496 175.510 0.050 0.000 1.530 30 N CA -0.314 52.758 53.050 0.036 0.000 0.772 30 N CB 0.565 39.068 38.487 0.027 0.000 1.220 30 N HN 0.643 nan 8.380 nan 0.000 0.508 31 T N -0.633 113.965 114.554 0.072 0.000 2.922 31 T HA 0.623 4.973 4.350 0.000 0.000 0.285 31 T C -2.505 172.278 174.700 0.138 0.000 1.005 31 T CA -1.790 60.381 62.100 0.118 0.000 1.061 31 T CB 1.169 70.138 68.868 0.169 0.000 1.007 31 T HN 0.089 nan 8.240 nan 0.000 0.502 32 P HA 0.192 nan 4.420 nan 0.000 0.264 32 P C 0.264 177.654 177.300 0.150 0.000 1.183 32 P CA 0.256 63.398 63.100 0.070 0.000 0.763 32 P CB 0.049 31.714 31.700 -0.058 0.000 0.807 33 N N -1.185 117.573 118.700 0.095 0.000 2.828 33 N HA -0.154 4.586 4.740 0.000 0.000 0.248 33 N C -0.803 174.772 175.510 0.109 0.000 1.044 33 N CA 0.847 53.960 53.050 0.105 0.000 0.851 33 N CB -1.939 36.629 38.487 0.134 0.000 1.136 33 N HN 0.369 nan 8.380 nan 0.000 0.572 34 c N 0.386 119.047 118.600 0.102 0.000 2.493 34 c HA 0.835 5.405 4.570 0.000 0.000 0.326 34 c C 1.155 175.278 174.090 0.055 0.000 1.200 34 c CA -1.032 55.338 56.329 0.069 0.000 1.739 34 c CB 1.273 43.820 42.510 0.061 0.000 2.300 34 c HN 0.499 nan 8.230 nan 0.000 0.500 35 A N 2.573 125.422 122.820 0.049 0.000 2.483 35 A HA 0.437 4.757 4.320 0.000 0.000 0.238 35 A C 0.019 177.635 177.584 0.053 0.000 1.070 35 A CA -0.046 52.022 52.037 0.053 0.000 0.770 35 A CB 0.019 19.060 19.000 0.068 0.000 1.008 35 A HN 0.877 nan 8.150 nan 0.000 0.497 36 L N 1.901 123.148 121.223 0.040 0.000 2.514 36 L HA 0.095 4.436 4.340 0.000 0.000 0.280 36 L C 0.362 177.249 176.870 0.029 0.000 1.223 36 L CA 0.274 55.130 54.840 0.027 0.000 0.864 36 L CB 0.041 42.107 42.059 0.011 0.000 1.118 36 L HN 0.646 nan 8.230 nan 0.000 0.494 37 Q N 3.156 122.966 119.800 0.017 0.000 2.359 37 Q HA 0.532 4.872 4.340 0.000 0.000 0.274 37 Q C -0.934 175.044 176.000 -0.036 0.000 1.074 37 Q CA -0.680 55.130 55.803 0.012 0.000 0.810 37 Q CB 3.109 31.883 28.738 0.060 0.000 1.342 37 Q HN 0.349 nan 8.270 nan 0.000 0.427 38 I N 1.928 122.439 120.570 -0.098 0.000 2.353 38 I HA 0.514 4.685 4.170 0.000 0.000 0.293 38 I C 0.062 176.132 176.117 -0.078 0.000 0.992 38 I CA -0.660 60.575 61.300 -0.108 0.000 1.268 38 I CB 1.205 39.092 38.000 -0.189 0.000 1.387 38 I HN 0.225 nan 8.210 nan 0.000 0.478 39 V N 4.626 124.512 119.914 -0.046 0.000 2.925 39 V HA 0.927 5.047 4.120 0.000 0.000 0.311 39 V C -0.288 175.796 176.094 -0.016 0.000 1.104 39 V CA -0.551 61.734 62.300 -0.026 0.000 0.954 39 V CB 2.301 34.115 31.823 -0.015 0.000 1.022 39 V HN 0.967 nan 8.190 nan 0.000 0.427 40 A N 3.397 126.213 122.820 -0.006 0.000 2.612 40 A HA 0.857 5.177 4.320 0.000 0.000 0.293 40 A C -1.102 176.483 177.584 0.003 0.000 1.075 40 A CA -0.796 51.243 52.037 0.003 0.000 0.680 40 A CB 1.773 20.787 19.000 0.023 0.000 1.279 40 A HN 0.761 nan 8.150 nan 0.000 0.411 41 R N 0.745 121.245 120.500 0.000 0.000 2.265 41 R HA 0.541 4.882 4.340 0.000 0.000 0.319 41 R C -1.168 175.130 176.300 -0.004 0.000 1.006 41 R CA -0.652 55.447 56.100 -0.002 0.000 0.880 41 R CB 0.533 30.831 30.300 -0.002 0.000 1.077 41 R HN 0.590 nan 8.270 nan 0.000 0.454 42 L N 3.902 125.125 121.223 -0.001 0.000 2.410 42 L HA 0.037 4.377 4.340 0.000 0.000 0.273 42 L C 1.435 178.299 176.870 -0.010 0.000 1.144 42 L CA 0.708 55.546 54.840 -0.003 0.000 0.863 42 L CB 1.195 43.257 42.059 0.005 0.000 1.140 42 L HN 0.596 nan 8.230 nan 0.000 0.463 43 K N 2.183 122.572 120.400 -0.019 0.000 2.103 43 K HA -0.187 4.133 4.320 0.000 0.000 0.207 43 K C 1.522 178.114 176.600 -0.014 0.000 1.048 43 K CA 1.793 58.068 56.287 -0.021 0.000 0.930 43 K CB -0.640 31.841 32.500 -0.032 0.000 0.716 43 K HN 0.980 nan 8.250 nan 0.000 0.444 44 N N 0.055 118.749 118.700 -0.011 0.000 2.446 44 N HA -0.076 4.664 4.740 0.000 0.000 0.179 44 N C 0.913 176.421 175.510 -0.003 0.000 1.054 44 N CA 1.409 54.455 53.050 -0.007 0.000 0.905 44 N CB -0.109 38.374 38.487 -0.007 0.000 0.973 44 N HN 0.694 nan 8.380 nan 0.000 0.448 45 N N -2.607 116.092 118.700 -0.001 0.000 1.986 45 N HA 0.097 4.837 4.740 0.000 0.000 0.227 45 N C -0.724 174.787 175.510 0.001 0.000 1.387 45 N CA -0.398 52.653 53.050 0.001 0.000 0.810 45 N CB -0.078 38.411 38.487 0.004 0.000 1.140 45 N HN 0.023 nan 8.380 nan 0.000 0.504 46 N N -0.249 118.451 118.700 -0.001 0.000 2.753 46 N HA -0.260 4.480 4.740 0.000 0.000 0.251 46 N C -0.723 174.787 175.510 -0.001 0.000 1.097 46 N CA 0.628 53.677 53.050 -0.001 0.000 0.786 46 N CB -0.912 37.574 38.487 -0.001 0.000 1.137 46 N HN 0.440 nan 8.380 nan 0.000 0.566 47 R N 1.311 121.811 120.500 0.001 0.000 2.537 47 R HA 0.115 4.455 4.340 0.000 0.000 0.280 47 R C 0.071 176.369 176.300 -0.004 0.000 1.058 47 R CA -0.029 56.070 56.100 -0.001 0.000 1.057 47 R CB 0.484 30.786 30.300 0.004 0.000 0.973 47 R HN 0.083 nan 8.270 nan 0.000 0.438 48 Q N 2.728 122.522 119.800 -0.010 0.000 2.304 48 Q HA 0.237 4.577 4.340 0.000 0.000 0.260 48 Q C -1.048 174.938 176.000 -0.024 0.000 0.965 48 Q CA -0.199 55.596 55.803 -0.015 0.000 0.898 48 Q CB 1.401 30.128 28.738 -0.019 0.000 1.196 48 Q HN 0.444 nan 8.270 nan 0.000 0.402 49 V N 0.404 120.307 119.914 -0.018 0.000 2.823 49 V HA 0.658 4.778 4.120 0.000 0.000 0.312 49 V C -0.692 175.387 176.094 -0.024 0.000 1.072 49 V CA -1.137 61.147 62.300 -0.026 0.000 0.937 49 V CB 1.709 33.536 31.823 0.007 0.000 1.013 49 V HN 0.825 nan 8.190 nan 0.000 0.430 50 c N 5.083 123.661 118.600 -0.037 0.000 2.347 50 c HA 0.648 5.218 4.570 0.000 0.000 0.353 50 c C 0.330 174.442 174.090 0.036 0.000 1.273 50 c CA -0.427 55.912 56.329 0.017 0.000 1.861 50 c CB -0.734 41.820 42.510 0.073 0.000 2.420 50 c HN 0.753 nan 8.230 nan 0.000 0.542 51 I N 2.799 123.320 120.570 -0.083 0.000 2.378 51 I HA 0.186 4.356 4.170 0.000 0.000 0.291 51 I C 0.121 175.961 176.117 -0.461 0.000 0.992 51 I CA -0.195 61.005 61.300 -0.166 0.000 1.154 51 I CB 1.039 38.950 38.000 -0.149 0.000 1.315 51 I HN 0.580 nan 8.210 nan 0.000 0.448 52 D N 8.712 128.873 120.400 -0.399 0.000 2.472 52 D HA 0.025 4.665 4.640 0.000 0.000 0.248 52 D C -1.650 174.335 176.300 -0.526 0.000 1.174 52 D CA -1.281 52.375 54.000 -0.574 0.000 0.883 52 D CB 1.509 42.211 40.800 -0.164 0.000 1.149 52 D HN 0.250 nan 8.370 nan 0.000 0.488 53 P HA -0.110 nan 4.420 nan 0.000 0.226 53 P C 0.635 177.760 177.300 -0.291 0.000 1.153 53 P CA 1.014 63.872 63.100 -0.403 0.000 0.777 53 P CB 0.120 31.617 31.700 -0.339 0.000 0.794 54 K N -0.842 119.417 120.400 -0.235 0.000 2.487 54 K HA 0.069 4.389 4.320 0.000 0.000 0.192 54 K C 0.410 176.906 176.600 -0.173 0.000 1.027 54 K CA 0.255 56.447 56.287 -0.158 0.000 1.054 54 K CB -1.039 31.409 32.500 -0.088 0.000 0.824 54 K HN 0.079 nan 8.250 nan 0.000 0.510 55 L N 1.433 122.493 121.223 -0.272 0.000 2.455 55 L HA 0.141 4.481 4.340 0.000 0.000 0.272 55 L C 1.953 178.647 176.870 -0.293 0.000 1.174 55 L CA 0.112 54.770 54.840 -0.304 0.000 0.869 55 L CB 0.690 42.445 42.059 -0.506 0.000 1.130 55 L HN 0.392 nan 8.230 nan 0.000 0.474 56 K N 5.557 125.887 120.400 -0.116 0.000 2.044 56 K HA -0.185 4.136 4.320 0.000 0.000 0.210 56 K C 1.595 178.204 176.600 0.015 0.000 1.049 56 K CA 2.171 58.443 56.287 -0.025 0.000 0.927 56 K CB -1.110 31.423 32.500 0.054 0.000 0.713 56 K HN 0.983 nan 8.250 nan 0.000 0.443 57 W N -0.050 121.259 121.300 0.014 0.000 2.425 57 W HA -0.040 4.620 4.660 0.000 0.000 0.277 57 W C 1.409 177.959 176.519 0.050 0.000 1.231 57 W CA 0.493 57.858 57.345 0.033 0.000 1.248 57 W CB -0.435 29.037 29.460 0.020 0.000 1.117 57 W HN 0.103 nan 8.180 nan 0.000 0.568 58 I N 1.967 122.045 120.570 -0.819 0.000 2.202 58 I HA -0.288 3.882 4.170 0.000 0.000 0.242 58 I C 2.708 178.695 176.117 -0.218 0.000 1.091 58 I CA 1.720 62.565 61.300 -0.758 0.000 1.368 58 I CB -1.102 36.331 38.000 -0.944 0.000 1.058 58 I HN 0.127 nan 8.210 nan 0.000 0.410 59 Q N 0.546 120.239 119.800 -0.179 0.000 2.050 59 Q HA -0.213 4.127 4.340 0.000 0.000 0.202 59 Q C 2.295 178.299 176.000 0.007 0.000 0.980 59 Q CA 2.124 57.883 55.803 -0.074 0.000 0.840 59 Q CB -0.417 28.276 28.738 -0.074 0.000 0.898 59 Q HN 0.668 nan 8.270 nan 0.000 0.424 60 E N 0.654 120.883 120.200 0.048 0.000 2.153 60 E HA -0.216 4.134 4.350 0.000 0.000 0.194 60 E C 1.481 178.158 176.600 0.129 0.000 0.988 60 E CA 1.298 57.751 56.400 0.089 0.000 0.811 60 E CB -0.883 28.890 29.700 0.122 0.000 0.746 60 E HN 0.573 nan 8.360 nan 0.000 0.466 61 Y N 0.288 120.628 120.300 0.067 0.000 2.206 61 Y HA 0.054 4.604 4.550 0.000 0.000 0.292 61 Y C 2.274 178.194 175.900 0.032 0.000 1.123 61 Y CA 1.488 59.643 58.100 0.092 0.000 1.142 61 Y CB -0.064 38.510 38.460 0.190 0.000 1.006 61 Y HN 0.171 nan 8.280 nan 0.000 0.518 62 L N 0.656 121.989 121.223 0.183 0.000 2.013 62 L HA -0.282 4.058 4.340 0.000 0.000 0.212 62 L C 2.567 179.429 176.870 -0.013 0.000 1.073 62 L CA 2.255 57.143 54.840 0.080 0.000 0.753 62 L CB -0.764 41.315 42.059 0.033 0.000 0.890 62 L HN 0.434 nan 8.230 nan 0.000 0.432 63 E N 0.146 120.336 120.200 -0.016 0.000 2.204 63 E HA -0.211 4.139 4.350 0.000 0.000 0.194 63 E C 1.919 178.484 176.600 -0.059 0.000 0.989 63 E CA 0.850 57.232 56.400 -0.030 0.000 0.824 63 E CB -0.122 29.569 29.700 -0.016 0.000 0.756 63 E HN 0.499 nan 8.360 nan 0.000 0.477 64 K N 0.804 121.145 120.400 -0.099 0.000 2.007 64 K HA 0.027 4.347 4.320 0.000 0.000 0.206 64 K C 2.285 178.779 176.600 -0.176 0.000 1.047 64 K CA 1.213 57.417 56.287 -0.138 0.000 0.937 64 K CB -0.092 32.301 32.500 -0.177 0.000 0.718 64 K HN 0.166 nan 8.250 nan 0.000 0.438 65 A N 1.144 123.797 122.820 -0.279 0.000 1.975 65 A HA 0.032 4.352 4.320 0.000 0.000 0.215 65 A C 1.057 178.576 177.584 -0.107 0.000 1.170 65 A CA 0.149 52.030 52.037 -0.259 0.000 0.656 65 A CB -0.067 18.639 19.000 -0.490 0.000 0.821 65 A HN 0.152 nan 8.150 nan 0.000 0.449 66 L N 3.282 124.464 121.223 -0.069 0.000 2.536 66 L HA 0.049 4.389 4.340 0.000 0.000 0.282 66 L C 0.254 177.108 176.870 -0.027 0.000 1.174 66 L CA 0.277 55.102 54.840 -0.025 0.000 0.989 66 L CB -1.670 40.384 42.059 -0.009 0.000 1.311 66 L HN 0.641 nan 8.230 nan 0.000 0.455 67 N N 0.000 118.686 118.700 -0.023 0.000 0.000 67 N HA 0.000 4.740 4.740 0.000 0.000 0.000 67 N CA 0.000 53.038 53.050 -0.020 0.000 0.000 67 N CB 0.000 38.477 38.487 -0.017 0.000 0.000 67 N HN 0.000 nan 8.380 nan 0.000 0.000