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 1n9s_1_I DATA FIRST_RESID 17 DATA SEQUENCE PFLKGLVNHR VGVKLKFNST EYRGTLVSTD NYFNLQLNEA EEFVAGVSHG DATA SEQUENCE TLGEIFIRSN NVLYIRELPN 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 17 P HA 0.000 nan 4.420 nan 0.000 0.000 17 P C 0.000 177.351 177.300 0.086 0.000 0.000 17 P CA 0.000 63.144 63.100 0.073 0.000 0.000 17 P CB 0.000 31.726 31.700 0.043 0.000 0.000 18 F N 2.047 121.968 119.950 -0.049 0.000 2.085 18 F HA -0.237 4.290 4.527 0.000 0.000 0.299 18 F C 0.991 176.724 175.800 -0.110 0.000 1.096 18 F CA 1.738 59.699 58.000 -0.065 0.000 1.227 18 F CB 0.212 39.186 39.000 -0.044 0.000 0.983 18 F HN 0.319 nan 8.300 nan 0.000 0.482 19 L N -0.172 121.093 121.223 0.069 0.000 2.667 19 L HA 0.088 4.428 4.340 -0.000 0.000 0.232 19 L C 1.824 178.647 176.870 -0.079 0.000 1.138 19 L CA 0.023 54.823 54.840 -0.067 0.000 0.921 19 L CB -0.468 41.529 42.059 -0.103 0.000 1.180 19 L HN 0.041 nan 8.230 nan 0.000 0.487 20 K N 1.582 121.950 120.400 -0.053 0.000 2.374 20 K HA -0.193 4.127 4.320 -0.000 0.000 0.202 20 K C 1.788 178.367 176.600 -0.035 0.000 1.044 20 K CA 1.399 57.667 56.287 -0.032 0.000 0.933 20 K CB -0.171 32.318 32.500 -0.017 0.000 0.745 20 K HN 0.422 nan 8.250 nan 0.000 0.474 21 G N 0.203 108.956 108.800 -0.078 0.000 2.776 21 G HA2 -0.060 3.900 3.960 -0.000 0.000 0.209 21 G HA3 -0.060 3.900 3.960 -0.000 0.000 0.209 21 G C 1.027 175.844 174.900 -0.138 0.000 1.145 21 G CA 0.109 45.155 45.100 -0.090 0.000 0.791 21 G HN 0.264 nan 8.290 nan 0.000 0.530 22 L N 0.390 121.560 121.223 -0.088 0.000 2.766 22 L HA 0.230 4.570 4.340 -0.000 0.000 0.242 22 L C 0.583 177.536 176.870 0.138 0.000 1.136 22 L CA -0.314 54.476 54.840 -0.083 0.000 0.933 22 L CB 0.657 42.666 42.059 -0.084 0.000 1.241 22 L HN -0.105 nan 8.230 nan 0.000 0.522 23 V N 1.191 121.177 119.914 0.120 0.000 3.032 23 V HA -0.064 4.056 4.120 -0.000 0.000 0.307 23 V C 1.232 177.413 176.094 0.144 0.000 1.097 23 V CA 0.289 62.650 62.300 0.101 0.000 1.191 23 V CB 0.465 32.319 31.823 0.052 0.000 0.964 23 V HN 0.566 nan 8.190 nan 0.000 0.494 24 N N 0.674 119.402 118.700 0.047 0.000 2.713 24 N HA -0.199 4.541 4.740 -0.000 0.000 0.251 24 N C -0.039 175.403 175.510 -0.114 0.000 1.117 24 N CA 1.172 54.202 53.050 -0.034 0.000 0.770 24 N CB -0.880 37.564 38.487 -0.073 0.000 1.137 24 N HN 0.911 nan 8.380 nan 0.000 0.566 25 H N -0.167 118.895 119.070 -0.013 0.000 2.567 25 H HA 0.408 4.964 4.556 -0.001 0.000 0.345 25 H C 0.589 175.914 175.328 -0.005 0.000 1.169 25 H CA -0.569 55.473 56.048 -0.009 0.000 1.227 25 H CB 1.126 30.882 29.762 -0.010 0.000 1.607 25 H HN -0.008 nan 8.280 nan 0.000 0.534 26 R N 2.063 122.641 120.500 0.131 0.000 2.267 26 R HA 0.355 4.695 4.340 -0.000 0.000 0.319 26 R C -0.759 175.590 176.300 0.082 0.000 1.067 26 R CA -0.375 55.771 56.100 0.077 0.000 0.936 26 R CB 0.001 30.331 30.300 0.049 0.000 1.006 26 R HN 0.489 nan 8.270 nan 0.000 0.452 27 V N 0.757 120.710 119.914 0.065 0.000 3.181 27 V HA 0.881 5.001 4.120 -0.000 0.000 0.314 27 V C -0.045 176.080 176.094 0.052 0.000 1.173 27 V CA -0.889 61.447 62.300 0.059 0.000 1.052 27 V CB 1.897 33.759 31.823 0.065 0.000 1.123 27 V HN 0.762 nan 8.190 nan 0.000 0.454 28 G N -0.119 108.722 108.800 0.067 0.000 2.644 28 G HA2 0.593 4.553 3.960 -0.000 0.000 0.300 28 G HA3 0.593 4.553 3.960 -0.000 0.000 0.300 28 G C -1.283 173.672 174.900 0.091 0.000 1.395 28 G CA -0.472 44.663 45.100 0.058 0.000 0.964 28 G HN 0.851 nan 8.290 nan 0.000 0.511 29 V N 2.485 122.440 119.914 0.069 0.000 2.333 29 V HA 0.393 4.513 4.120 -0.000 0.000 0.274 29 V C 0.167 176.210 176.094 -0.085 0.000 1.028 29 V CA -0.767 61.566 62.300 0.055 0.000 0.851 29 V CB 1.185 33.092 31.823 0.140 0.000 1.000 29 V HN 0.716 nan 8.190 nan 0.000 0.456 30 K N 5.668 125.891 120.400 -0.296 0.000 2.265 30 K HA 0.633 4.953 4.320 -0.000 0.000 0.267 30 K C -0.768 175.564 176.600 -0.447 0.000 0.994 30 K CA -0.358 55.625 56.287 -0.506 0.000 0.860 30 K CB 0.947 32.810 32.500 -1.061 0.000 1.099 30 K HN 0.589 nan 8.250 nan 0.000 0.448 31 L N 4.513 125.491 121.223 -0.408 0.000 2.421 31 L HA 0.303 4.643 4.340 -0.000 0.000 0.263 31 L C 1.178 177.779 176.870 -0.448 0.000 1.122 31 L CA -0.560 54.019 54.840 -0.436 0.000 0.804 31 L CB 0.889 42.562 42.059 -0.644 0.000 1.150 31 L HN 0.728 nan 8.230 nan 0.000 0.457 32 K N 1.411 121.595 120.400 -0.360 0.000 2.025 32 K HA -0.044 4.276 4.320 -0.000 0.000 0.207 32 K C 0.248 176.773 176.600 -0.125 0.000 1.049 32 K CA 1.162 57.350 56.287 -0.164 0.000 0.933 32 K CB -0.292 32.222 32.500 0.023 0.000 0.714 32 K HN 0.407 nan 8.250 nan 0.000 0.438 33 F N 1.206 121.129 119.950 -0.045 0.000 2.371 33 F HA 0.389 4.916 4.527 -0.000 0.000 0.329 33 F C 0.401 176.172 175.800 -0.049 0.000 1.107 33 F CA -1.518 56.460 58.000 -0.036 0.000 1.137 33 F CB 0.300 39.288 39.000 -0.020 0.000 1.214 33 F HN -0.017 nan 8.300 nan 0.000 0.536 34 N N -0.231 118.523 118.700 0.091 0.000 3.558 34 N HA -0.226 4.514 4.740 -0.000 0.000 0.226 34 N C -0.375 175.081 175.510 -0.090 0.000 0.886 34 N CA 1.141 54.195 53.050 0.007 0.000 0.948 34 N CB -1.242 37.270 38.487 0.043 0.000 0.896 34 N HN 1.033 nan 8.380 nan 0.000 0.604 35 S N -1.681 113.951 115.700 -0.114 0.000 2.327 35 S HA 0.505 4.975 4.470 -0.000 0.000 0.203 35 S C -0.606 173.882 174.600 -0.185 0.000 1.326 35 S CA -0.508 57.611 58.200 -0.136 0.000 1.248 35 S CB 0.455 63.606 63.200 -0.082 0.000 1.199 35 S HN 0.500 nan 8.310 nan 0.000 0.422 36 T N 2.053 116.445 114.554 -0.271 0.000 2.895 36 T HA 0.622 4.972 4.350 -0.000 0.000 0.283 36 T C -0.781 173.670 174.700 -0.415 0.000 1.014 36 T CA -0.526 61.363 62.100 -0.352 0.000 1.037 36 T CB 1.700 70.308 68.868 -0.433 0.000 1.006 36 T HN 0.636 nan 8.240 nan 0.000 0.468 37 E N 1.460 121.415 120.200 -0.409 0.000 2.304 37 E HA 0.334 4.684 4.350 -0.000 0.000 0.277 37 E C -1.651 174.763 176.600 -0.310 0.000 0.898 37 E CA -0.645 55.549 56.400 -0.343 0.000 0.764 37 E CB 1.418 31.002 29.700 -0.193 0.000 1.216 37 E HN 0.626 nan 8.360 nan 0.000 0.419 38 Y N 2.254 122.570 120.300 0.027 0.000 2.320 38 Y HA 0.466 5.016 4.550 -0.000 0.000 0.334 38 Y C 0.430 176.376 175.900 0.076 0.000 1.055 38 Y CA -0.730 57.420 58.100 0.084 0.000 1.143 38 Y CB 1.431 39.916 38.460 0.041 0.000 1.193 38 Y HN 0.230 nan 8.280 nan 0.000 0.477 39 R N 1.777 122.449 120.500 0.287 0.000 2.599 39 R HA 0.792 5.132 4.340 -0.000 0.000 0.295 39 R C -0.329 176.072 176.300 0.168 0.000 0.963 39 R CA -0.761 55.434 56.100 0.159 0.000 0.883 39 R CB 2.024 32.363 30.300 0.065 0.000 1.171 39 R HN 0.926 nan 8.270 nan 0.000 0.450 40 G N 0.313 109.174 108.800 0.101 0.000 2.340 40 G HA2 0.168 4.128 3.960 -0.000 0.000 0.299 40 G HA3 0.168 4.128 3.960 -0.000 0.000 0.299 40 G C -1.344 173.582 174.900 0.044 0.000 1.291 40 G CA -0.633 44.509 45.100 0.070 0.000 0.841 40 G HN 0.357 nan 8.290 nan 0.000 0.500 41 T N 0.815 115.382 114.554 0.022 0.000 2.845 41 T HA 0.438 4.788 4.350 -0.000 0.000 0.288 41 T C -0.190 174.510 174.700 -0.001 0.000 0.980 41 T CA -0.178 61.932 62.100 0.015 0.000 1.071 41 T CB 1.488 70.356 68.868 -0.000 0.000 0.941 41 T HN 0.648 nan 8.240 nan 0.000 0.487 42 L N 6.196 127.430 121.223 0.018 0.000 2.328 42 L HA 0.325 4.665 4.340 -0.000 0.000 0.280 42 L C 1.028 177.890 176.870 -0.014 0.000 1.111 42 L CA 0.202 55.042 54.840 0.000 0.000 0.909 42 L CB -0.534 41.539 42.059 0.024 0.000 1.277 42 L HN 0.544 nan 8.230 nan 0.000 0.433 43 V N 2.670 122.553 119.914 -0.053 0.000 2.220 43 V HA -0.137 3.983 4.120 -0.000 0.000 0.246 43 V C 1.331 177.409 176.094 -0.027 0.000 1.049 43 V CA 1.928 64.198 62.300 -0.051 0.000 1.003 43 V CB -0.510 31.256 31.823 -0.094 0.000 0.634 43 V HN 0.955 nan 8.190 nan 0.000 0.444 44 S N -2.441 113.237 115.700 -0.035 0.000 2.720 44 S HA 0.761 5.231 4.470 -0.000 0.000 0.287 44 S C -0.792 173.813 174.600 0.008 0.000 1.168 44 S CA -0.312 57.889 58.200 0.002 0.000 0.832 44 S CB 2.714 65.933 63.200 0.032 0.000 1.166 44 S HN 0.333 nan 8.310 nan 0.000 0.493 45 T N 0.975 115.544 114.554 0.026 0.000 2.831 45 T HA 0.459 4.809 4.350 -0.000 0.000 0.333 45 T C -2.231 172.493 174.700 0.040 0.000 1.684 45 T CA -0.880 61.236 62.100 0.026 0.000 1.049 45 T CB 1.380 70.235 68.868 -0.021 0.000 1.518 45 T HN 0.863 nan 8.240 nan 0.000 0.491 46 D N 0.396 120.833 120.400 0.062 0.000 2.553 46 D HA 0.353 4.993 4.640 -0.000 0.000 0.249 46 D C 0.396 176.756 176.300 0.099 0.000 1.062 46 D CA -0.784 53.267 54.000 0.085 0.000 1.085 46 D CB 1.113 41.972 40.800 0.099 0.000 1.350 46 D HN 0.320 nan 8.370 nan 0.000 0.575 47 N N -0.692 118.095 118.700 0.146 0.000 2.289 47 N HA -0.145 4.595 4.740 -0.000 0.000 0.184 47 N C 1.156 176.777 175.510 0.185 0.000 1.016 47 N CA 0.813 53.947 53.050 0.140 0.000 0.872 47 N CB -0.186 38.395 38.487 0.158 0.000 0.973 47 N HN 0.395 nan 8.380 nan 0.000 0.433 48 Y N 0.129 120.480 120.300 0.085 0.000 2.688 48 Y HA -0.086 4.464 4.550 -0.000 0.000 0.311 48 Y C 0.306 176.348 175.900 0.236 0.000 1.185 48 Y CA 0.201 58.378 58.100 0.128 0.000 1.336 48 Y CB -0.746 37.766 38.460 0.088 0.000 1.015 48 Y HN -0.056 nan 8.280 nan 0.000 0.522 49 F N -1.422 118.582 119.950 0.089 0.000 2.935 49 F HA -0.362 4.166 4.527 0.001 0.000 0.317 49 F C 0.420 176.277 175.800 0.095 0.000 0.699 49 F CA 0.373 58.408 58.000 0.060 0.000 1.127 49 F CB -1.390 37.607 39.000 -0.005 0.000 1.491 49 F HN 0.045 nan 8.300 nan 0.000 0.337 50 N N 1.856 120.709 118.700 0.256 0.000 2.497 50 N HA 0.521 5.261 4.740 -0.000 0.000 0.268 50 N C -0.420 175.173 175.510 0.139 0.000 1.171 50 N CA 0.411 53.581 53.050 0.201 0.000 0.948 50 N CB 1.034 39.633 38.487 0.188 0.000 1.069 50 N HN 0.258 nan 8.380 nan 0.000 0.460 51 L N -0.481 120.814 121.223 0.121 0.000 2.434 51 L HA 0.501 4.841 4.340 -0.000 0.000 0.260 51 L C -0.246 176.621 176.870 -0.005 0.000 0.983 51 L CA -0.877 53.996 54.840 0.056 0.000 0.820 51 L CB 1.612 43.693 42.059 0.035 0.000 1.361 51 L HN 0.333 nan 8.230 nan 0.000 0.410 52 Q N 1.729 121.464 119.800 -0.109 0.000 2.290 52 Q HA 0.672 5.012 4.340 -0.000 0.000 0.259 52 Q C -1.776 174.038 176.000 -0.311 0.000 0.941 52 Q CA -0.705 54.842 55.803 -0.427 0.000 0.912 52 Q CB 1.880 30.305 28.738 -0.523 0.000 1.244 52 Q HN 0.769 nan 8.270 nan 0.000 0.441 53 L N 4.426 125.451 121.223 -0.330 0.000 2.341 53 L HA 0.517 4.856 4.340 -0.000 0.000 0.278 53 L C -1.021 175.741 176.870 -0.180 0.000 1.005 53 L CA -0.361 54.374 54.840 -0.175 0.000 0.818 53 L CB 1.791 43.789 42.059 -0.101 0.000 1.259 53 L HN 0.628 nan 8.230 nan 0.000 0.418 54 N N 2.729 121.365 118.700 -0.106 0.000 2.370 54 N HA 0.304 5.044 4.740 -0.000 0.000 0.303 54 N C -0.548 174.948 175.510 -0.024 0.000 1.103 54 N CA -0.177 52.825 53.050 -0.079 0.000 0.848 54 N CB 1.531 39.976 38.487 -0.070 0.000 1.235 54 N HN 0.665 nan 8.380 nan 0.000 0.496 55 E N -0.358 119.835 120.200 -0.012 0.000 2.440 55 E HA -0.227 4.123 4.350 -0.000 0.000 0.246 55 E C -0.591 176.035 176.600 0.044 0.000 1.165 55 E CA 0.436 56.846 56.400 0.017 0.000 0.726 55 E CB -1.149 28.564 29.700 0.022 0.000 1.271 55 E HN 0.654 nan 8.360 nan 0.000 0.397 56 A N 1.367 124.206 122.820 0.032 0.000 2.587 56 A HA 0.059 4.379 4.320 -0.000 0.000 0.235 56 A C 0.351 178.012 177.584 0.128 0.000 1.044 56 A CA 0.870 52.951 52.037 0.075 0.000 0.754 56 A CB 0.324 19.334 19.000 0.017 0.000 0.968 56 A HN 0.342 nan 8.150 nan 0.000 0.509 57 E N 1.198 121.536 120.200 0.229 0.000 2.241 57 E HA 0.282 4.632 4.350 -0.000 0.000 0.263 57 E C -0.837 175.953 176.600 0.317 0.000 0.882 57 E CA -0.397 56.126 56.400 0.206 0.000 0.769 57 E CB 1.131 30.963 29.700 0.220 0.000 1.185 57 E HN 0.780 nan 8.360 nan 0.000 0.415 58 E N 4.021 124.318 120.200 0.162 0.000 2.289 58 E HA 0.248 4.598 4.350 -0.000 0.000 0.278 58 E C -1.365 175.166 176.600 -0.116 0.000 1.032 58 E CA -0.238 56.258 56.400 0.159 0.000 0.854 58 E CB 0.556 30.384 29.700 0.213 0.000 1.046 58 E HN 0.248 nan 8.360 nan 0.000 0.409 59 F N 2.979 122.832 119.950 -0.161 0.000 2.540 59 F HA 0.403 4.930 4.527 -0.000 0.000 0.317 59 F C -0.539 175.095 175.800 -0.275 0.000 1.104 59 F CA -0.810 57.098 58.000 -0.153 0.000 0.913 59 F CB 2.009 40.949 39.000 -0.100 0.000 1.170 59 F HN 0.154 nan 8.300 nan 0.000 0.450 60 V N 2.872 122.682 119.914 -0.174 0.000 2.444 60 V HA 0.599 4.719 4.120 -0.000 0.000 0.294 60 V C 0.138 176.159 176.094 -0.121 0.000 1.022 60 V CA -0.820 61.312 62.300 -0.280 0.000 0.850 60 V CB 1.239 32.664 31.823 -0.664 0.000 0.992 60 V HN 1.013 nan 8.190 nan 0.000 0.426 61 A N 4.147 126.921 122.820 -0.078 0.000 2.783 61 A HA -0.006 4.314 4.320 -0.000 0.000 0.292 61 A C 1.613 179.208 177.584 0.018 0.000 1.495 61 A CA 1.399 53.420 52.037 -0.027 0.000 0.787 61 A CB -1.585 17.406 19.000 -0.016 0.000 1.017 61 A HN 2.671 nan 8.150 nan 0.000 0.516 62 G N -3.509 105.318 108.800 0.046 0.000 2.176 62 G HA2 0.070 4.030 3.960 -0.000 0.000 0.252 62 G HA3 0.070 4.030 3.960 -0.000 0.000 0.252 62 G C 0.148 175.178 174.900 0.216 0.000 1.024 62 G CA 0.606 45.772 45.100 0.110 0.000 0.755 62 G HN 1.892 nan 8.290 nan 0.000 0.507 63 V N -0.029 120.007 119.914 0.203 0.000 2.656 63 V HA 0.733 4.853 4.120 -0.000 0.000 0.307 63 V C 0.615 176.758 176.094 0.081 0.000 1.051 63 V CA -0.220 62.190 62.300 0.184 0.000 0.893 63 V CB 1.899 33.818 31.823 0.160 0.000 0.999 63 V HN 0.582 nan 8.190 nan 0.000 0.426 64 S N 2.492 118.128 115.700 -0.107 0.000 2.523 64 S HA 0.286 4.756 4.470 -0.000 0.000 0.275 64 S C 0.352 174.917 174.600 -0.059 0.000 1.281 64 S CA -0.239 57.663 58.200 -0.498 0.000 1.050 64 S CB 0.017 62.827 63.200 -0.650 0.000 0.937 64 S HN 0.836 nan 8.310 nan 0.000 0.492 65 H N 3.383 122.279 119.070 -0.290 0.000 2.472 65 H HA 0.376 4.932 4.556 -0.000 0.000 0.287 65 H C 0.946 176.207 175.328 -0.112 0.000 1.112 65 H CA -0.113 55.850 56.048 -0.141 0.000 1.021 65 H CB 0.184 29.898 29.762 -0.080 0.000 1.635 65 H HN 0.990 nan 8.280 nan 0.000 0.559 66 G N 0.481 109.244 108.800 -0.061 0.000 2.434 66 G HA2 -0.185 3.775 3.960 -0.000 0.000 0.671 66 G HA3 -0.185 3.775 3.960 -0.000 0.000 0.671 66 G C -0.769 174.108 174.900 -0.039 0.000 1.280 66 G CA -0.912 44.162 45.100 -0.044 0.000 0.975 66 G HN 0.121 nan 8.290 nan 0.000 0.510 67 T N 0.964 115.513 114.554 -0.008 0.000 2.809 67 T HA 0.649 4.999 4.350 -0.000 0.000 0.284 67 T C 0.266 174.980 174.700 0.024 0.000 0.992 67 T CA -0.412 61.695 62.100 0.011 0.000 0.957 67 T CB 1.234 70.107 68.868 0.008 0.000 0.942 67 T HN 0.631 nan 8.240 nan 0.000 0.439 68 L N 1.965 123.208 121.223 0.035 0.000 2.344 68 L HA 0.667 5.006 4.340 -0.000 0.000 0.272 68 L C 1.583 178.461 176.870 0.012 0.000 1.035 68 L CA -0.924 53.929 54.840 0.022 0.000 0.807 68 L CB 0.839 42.903 42.059 0.009 0.000 1.237 68 L HN 0.788 nan 8.230 nan 0.000 0.442 69 G N 0.635 109.442 108.800 0.012 0.000 2.393 69 G HA2 -0.035 3.925 3.960 -0.000 0.000 0.151 69 G HA3 -0.035 3.925 3.960 -0.000 0.000 0.151 69 G C 0.063 174.956 174.900 -0.011 0.000 1.696 69 G CA -0.230 44.877 45.100 0.011 0.000 1.004 69 G HN 0.598 nan 8.290 nan 0.000 0.430 70 E N 0.641 120.835 120.200 -0.009 0.000 2.259 70 E HA 0.369 4.719 4.350 -0.000 0.000 0.281 70 E C -0.095 176.463 176.600 -0.070 0.000 1.027 70 E CA -0.070 56.279 56.400 -0.085 0.000 0.838 70 E CB 1.444 31.115 29.700 -0.048 0.000 1.066 70 E HN 0.439 nan 8.360 nan 0.000 0.401 71 I N -0.791 119.674 120.570 -0.175 0.000 2.689 71 I HA 0.528 4.698 4.170 -0.000 0.000 0.299 71 I C -0.966 175.045 176.117 -0.177 0.000 1.059 71 I CA -1.063 60.192 61.300 -0.074 0.000 1.055 71 I CB 1.449 39.369 38.000 -0.133 0.000 1.243 71 I HN 0.139 nan 8.210 nan 0.000 0.425 72 F N 5.324 125.245 119.950 -0.048 0.000 2.375 72 F HA 0.598 5.125 4.527 -0.000 0.000 0.361 72 F C 0.065 175.850 175.800 -0.025 0.000 1.117 72 F CA -0.471 57.516 58.000 -0.023 0.000 1.037 72 F CB 1.434 40.428 39.000 -0.010 0.000 1.192 72 F HN 0.272 nan 8.300 nan 0.000 0.452 73 I N 3.534 124.173 120.570 0.114 0.000 2.566 73 I HA 0.431 4.601 4.170 -0.000 0.000 0.303 73 I C 0.167 176.361 176.117 0.128 0.000 0.983 73 I CA -1.059 60.289 61.300 0.080 0.000 1.235 73 I CB 1.205 39.233 38.000 0.047 0.000 1.386 73 I HN 0.358 nan 8.210 nan 0.000 0.494 74 R N 2.886 123.462 120.500 0.126 0.000 2.294 74 R HA 0.396 4.736 4.340 -0.000 0.000 0.319 74 R C 0.879 177.268 176.300 0.149 0.000 0.984 74 R CA 0.134 56.319 56.100 0.141 0.000 0.861 74 R CB 1.551 31.925 30.300 0.123 0.000 1.104 74 R HN 0.953 nan 8.270 nan 0.000 0.451 75 S N 3.582 119.388 115.700 0.178 0.000 2.380 75 S HA -0.321 4.149 4.470 -0.000 0.000 0.229 75 S C 1.473 176.118 174.600 0.074 0.000 1.050 75 S CA 2.367 60.665 58.200 0.164 0.000 1.100 75 S CB -0.602 62.710 63.200 0.187 0.000 0.984 75 S HN 0.791 nan 8.310 nan 0.000 0.434 76 N N 1.232 119.975 118.700 0.071 0.000 2.165 76 N HA -0.187 4.553 4.740 -0.000 0.000 0.198 76 N C 0.865 176.416 175.510 0.067 0.000 0.999 76 N CA 1.449 54.527 53.050 0.046 0.000 0.893 76 N CB -0.302 38.226 38.487 0.067 0.000 1.025 76 N HN 0.537 nan 8.380 nan 0.000 0.456 77 N N 0.429 119.197 118.700 0.113 0.000 2.461 77 N HA 0.035 4.775 4.740 -0.000 0.000 0.188 77 N C -0.519 175.011 175.510 0.032 0.000 1.134 77 N CA 0.207 53.356 53.050 0.166 0.000 0.878 77 N CB 0.457 39.099 38.487 0.258 0.000 0.972 77 N HN 0.001 nan 8.380 nan 0.000 0.456 78 V N 2.150 122.069 119.914 0.008 0.000 2.432 78 V HA 0.084 4.204 4.120 -0.000 0.000 0.275 78 V C 1.272 177.306 176.094 -0.100 0.000 1.043 78 V CA -0.375 61.902 62.300 -0.039 0.000 0.925 78 V CB 1.774 33.617 31.823 0.033 0.000 0.985 78 V HN 0.022 nan 8.190 nan 0.000 0.466 79 L N 6.539 127.667 121.223 -0.159 0.000 2.102 79 L HA 0.272 4.612 4.340 -0.000 0.000 0.202 79 L C 0.156 177.015 176.870 -0.018 0.000 1.076 79 L CA 1.482 56.237 54.840 -0.141 0.000 0.761 79 L CB -0.045 41.874 42.059 -0.234 0.000 0.921 79 L HN 0.783 nan 8.230 nan 0.000 0.444 80 Y N -2.383 117.916 120.300 -0.001 0.000 2.702 80 Y HA 0.611 5.161 4.550 -0.000 0.000 0.336 80 Y C -1.579 174.375 175.900 0.090 0.000 1.203 80 Y CA -2.745 55.388 58.100 0.055 0.000 1.072 80 Y CB 0.016 38.494 38.460 0.030 0.000 1.327 80 Y HN -0.090 nan 8.280 nan 0.000 0.456 81 I N 3.099 123.999 120.570 0.550 0.000 2.498 81 I HA 0.733 4.903 4.170 -0.000 0.000 0.290 81 I C -0.843 175.446 176.117 0.286 0.000 1.032 81 I CA -1.026 60.501 61.300 0.379 0.000 1.073 81 I CB 2.280 40.439 38.000 0.264 0.000 1.251 81 I HN 0.764 nan 8.210 nan 0.000 0.426 82 R N 3.087 123.717 120.500 0.217 0.000 2.744 82 R HA 0.554 4.894 4.340 -0.000 0.000 0.279 82 R C -0.943 175.383 176.300 0.042 0.000 0.977 82 R CA -0.930 55.213 56.100 0.071 0.000 0.906 82 R CB 1.902 32.212 30.300 0.017 0.000 1.197 82 R HN 0.566 nan 8.270 nan 0.000 0.463 83 E N 3.599 123.793 120.200 -0.009 0.000 2.070 83 E HA 0.119 4.469 4.350 -0.000 0.000 0.282 83 E C -0.566 176.033 176.600 -0.002 0.000 1.104 83 E CA -0.455 55.932 56.400 -0.021 0.000 0.876 83 E CB 0.572 30.223 29.700 -0.082 0.000 1.055 83 E HN 0.454 nan 8.360 nan 0.000 0.401 84 L N 6.174 127.408 121.223 0.017 0.000 2.483 84 L HA 0.129 4.469 4.340 -0.000 0.000 0.275 84 L C -1.451 175.428 176.870 0.015 0.000 1.220 84 L CA -1.453 53.391 54.840 0.006 0.000 0.833 84 L CB 0.298 42.353 42.059 -0.006 0.000 1.102 84 L HN 0.621 nan 8.230 nan 0.000 0.490 85 P HA 0.104 nan 4.420 nan 0.000 0.228 85 P C -1.229 176.075 177.300 0.007 0.000 1.764 85 P CA -0.108 62.991 63.100 -0.001 0.000 0.929 85 P CB -0.297 31.395 31.700 -0.014 0.000 1.675 86 N N 0.000 118.712 118.700 0.020 0.000 1.763 86 N HA 0.000 4.740 4.740 -0.000 0.000 0.220 86 N CA 0.000 53.061 53.050 0.019 0.000 0.885 86 N CB 0.000 38.495 38.487 0.014 0.000 1.341 86 N HN 0.000 nan 8.380 nan 0.000 0.667