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 3mjk_1_F DATA FIRST_RESID 23 DATA SEQUENCE AEIPREVIER LARSQIHSIR DLQRLLEIXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXSIEEAV PAVcKTRTVI YEIPRSQVDP TSANFLIWPP DATA SEQUENCE CVEVKRcTGC cNTSSVKcQP SRVHHRSVKV AKVEYVRKKP KLKEVQVRLE DATA SEQUENCE EHLEcAcATT S 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 23 A HA 0.000 nan 4.320 nan 0.000 0.244 23 A C 0.000 177.583 177.584 -0.001 0.000 1.274 23 A CA 0.000 52.036 52.037 -0.001 0.000 0.836 23 A CB 0.000 19.000 19.000 -0.001 0.000 0.831 24 E N 0.488 120.687 120.200 -0.001 0.000 2.158 24 E HA 0.635 4.985 4.350 0.000 0.000 0.271 24 E C -0.443 176.156 176.600 -0.002 0.000 0.911 24 E CA -0.465 55.934 56.400 -0.001 0.000 0.767 24 E CB 0.728 30.427 29.700 -0.001 0.000 1.120 24 E HN 0.390 nan 8.360 nan 0.000 0.405 25 I N 6.325 126.894 120.570 -0.002 0.000 2.742 25 I HA 0.027 4.197 4.170 0.000 0.000 0.287 25 I C -1.786 174.329 176.117 -0.003 0.000 1.186 25 I CA -1.219 60.079 61.300 -0.003 0.000 1.417 25 I CB 0.142 38.140 38.000 -0.003 0.000 1.377 25 I HN 0.398 nan 8.210 nan 0.000 0.556 26 P HA 0.052 nan 4.420 nan 0.000 0.264 26 P C 0.288 177.586 177.300 -0.003 0.000 1.193 26 P CA -0.036 63.062 63.100 -0.003 0.000 0.763 26 P CB 0.472 32.171 31.700 -0.003 0.000 0.810 27 R N 1.910 122.408 120.500 -0.003 0.000 2.261 27 R HA -0.208 4.132 4.340 0.000 0.000 0.236 27 R C 1.370 177.668 176.300 -0.004 0.000 1.141 27 R CA 1.319 57.417 56.100 -0.004 0.000 1.001 27 R CB -0.176 30.122 30.300 -0.003 0.000 0.866 27 R HN 0.522 nan 8.270 nan 0.000 0.468 28 E N -0.191 120.006 120.200 -0.004 0.000 2.028 28 E HA -0.090 4.260 4.350 0.000 0.000 0.190 28 E C 2.009 178.606 176.600 -0.005 0.000 0.984 28 E CA 0.920 57.317 56.400 -0.004 0.000 0.800 28 E CB -0.235 29.463 29.700 -0.004 0.000 0.758 28 E HN -0.000 nan 8.360 nan 0.000 0.448 29 V N 1.256 121.167 119.914 -0.005 0.000 2.231 29 V HA -0.299 3.821 4.120 0.000 0.000 0.248 29 V C 2.263 178.352 176.094 -0.008 0.000 1.054 29 V CA 1.878 64.174 62.300 -0.006 0.000 1.015 29 V CB -0.557 31.262 31.823 -0.006 0.000 0.638 29 V HN 0.270 nan 8.190 nan 0.000 0.444 30 I N -0.191 120.375 120.570 -0.007 0.000 2.181 30 I HA -0.359 3.811 4.170 0.000 0.000 0.247 30 I C 2.589 178.700 176.117 -0.009 0.000 1.081 30 I CA 2.033 63.328 61.300 -0.008 0.000 1.340 30 I CB -0.403 37.593 38.000 -0.006 0.000 1.036 30 I HN 0.470 nan 8.210 nan 0.000 0.417 31 E N 0.021 120.216 120.200 -0.008 0.000 2.072 31 E HA -0.240 4.110 4.350 0.000 0.000 0.191 31 E C 2.288 178.882 176.600 -0.011 0.000 0.985 31 E CA 0.823 57.217 56.400 -0.009 0.000 0.801 31 E CB -0.165 29.530 29.700 -0.007 0.000 0.750 31 E HN 0.367 nan 8.360 nan 0.000 0.452 32 R N 0.886 121.380 120.500 -0.010 0.000 2.096 32 R HA -0.103 4.237 4.340 0.000 0.000 0.235 32 R C 2.280 178.570 176.300 -0.016 0.000 1.127 32 R CA 0.840 56.934 56.100 -0.012 0.000 0.968 32 R CB -0.098 30.197 30.300 -0.010 0.000 0.861 32 R HN 0.174 nan 8.270 nan 0.000 0.440 33 L N -0.119 121.094 121.223 -0.016 0.000 2.141 33 L HA -0.094 4.247 4.340 0.000 0.000 0.209 33 L C 2.524 179.379 176.870 -0.025 0.000 1.094 33 L CA 1.112 55.939 54.840 -0.021 0.000 0.763 33 L CB -0.409 41.639 42.059 -0.018 0.000 0.908 33 L HN 0.332 nan 8.230 nan 0.000 0.437 34 A N 0.902 123.710 122.820 -0.020 0.000 1.929 34 A HA -0.153 4.167 4.320 0.000 0.000 0.216 34 A C 1.904 179.474 177.584 -0.023 0.000 1.176 34 A CA 1.012 53.036 52.037 -0.021 0.000 0.628 34 A CB -0.340 18.651 19.000 -0.016 0.000 0.816 34 A HN 0.535 nan 8.150 nan 0.000 0.444 35 R N -0.744 119.744 120.500 -0.021 0.000 2.721 35 R HA 0.469 4.809 4.340 0.000 0.000 0.296 35 R C -0.320 175.965 176.300 -0.025 0.000 1.174 35 R CA 0.128 56.216 56.100 -0.020 0.000 1.129 35 R CB -0.081 30.211 30.300 -0.015 0.000 1.316 35 R HN 0.170 nan 8.270 nan 0.000 0.571 36 S N 0.370 116.049 115.700 -0.035 0.000 2.709 36 S HA 0.355 4.825 4.470 0.000 0.000 0.302 36 S C -1.131 173.423 174.600 -0.076 0.000 1.127 36 S CA -0.785 57.387 58.200 -0.046 0.000 0.905 36 S CB 2.023 65.198 63.200 -0.041 0.000 1.151 36 S HN 0.321 nan 8.310 nan 0.000 0.510 37 Q N 1.156 120.891 119.800 -0.108 0.000 2.322 37 Q HA 0.622 4.962 4.340 0.000 0.000 0.265 37 Q C -1.182 174.637 176.000 -0.302 0.000 0.985 37 Q CA -0.171 55.499 55.803 -0.221 0.000 0.849 37 Q CB 1.714 30.325 28.738 -0.212 0.000 1.274 37 Q HN 0.476 nan 8.270 nan 0.000 0.449 38 I N 2.643 123.004 120.570 -0.347 0.000 2.476 38 I HA 0.210 4.380 4.170 0.000 0.000 0.281 38 I C 0.319 176.272 176.117 -0.272 0.000 1.040 38 I CA -0.622 60.533 61.300 -0.241 0.000 1.094 38 I CB 1.064 38.997 38.000 -0.111 0.000 1.219 38 I HN 0.742 nan 8.210 nan 0.000 0.450 39 H N 3.128 122.198 119.070 -0.001 0.000 2.497 39 H HA 0.153 4.709 4.556 0.000 0.000 0.282 39 H C 0.874 176.202 175.328 -0.000 0.000 1.003 39 H CA 0.613 56.660 56.048 -0.001 0.000 1.307 39 H CB 0.651 30.412 29.762 -0.001 0.000 1.437 39 H HN 0.684 nan 8.280 nan 0.000 0.544 40 S N -0.844 114.913 115.700 0.094 0.000 2.724 40 S HA 0.202 4.672 4.470 0.000 0.000 0.278 40 S C 0.666 175.285 174.600 0.030 0.000 1.190 40 S CA -0.743 57.490 58.200 0.055 0.000 0.860 40 S CB 0.666 63.900 63.200 0.057 0.000 1.206 40 S HN -0.139 nan 8.310 nan 0.000 0.507 41 I N 0.889 121.472 120.570 0.022 0.000 2.233 41 I HA 0.053 4.223 4.170 0.000 0.000 0.243 41 I C 2.742 178.869 176.117 0.016 0.000 1.093 41 I CA 1.564 62.873 61.300 0.014 0.000 1.380 41 I CB -1.651 36.355 38.000 0.010 0.000 1.067 41 I HN 0.841 nan 8.210 nan 0.000 0.413 42 R N 0.995 121.507 120.500 0.020 0.000 2.139 42 R HA -0.237 4.103 4.340 0.000 0.000 0.243 42 R C 2.004 178.319 176.300 0.025 0.000 1.145 42 R CA 1.937 58.049 56.100 0.020 0.000 0.976 42 R CB -0.192 30.121 30.300 0.021 0.000 0.866 42 R HN 0.277 nan 8.270 nan 0.000 0.449 43 D N -0.253 120.168 120.400 0.036 0.000 2.162 43 D HA -0.101 4.539 4.640 0.000 0.000 0.203 43 D C 1.804 178.115 176.300 0.017 0.000 0.967 43 D CA 0.547 54.572 54.000 0.042 0.000 0.840 43 D CB 0.011 40.858 40.800 0.078 0.000 0.972 43 D HN 0.243 nan 8.370 nan 0.000 0.482 44 L N 0.305 121.533 121.223 0.008 0.000 2.083 44 L HA -0.191 4.149 4.340 0.000 0.000 0.209 44 L C 2.171 179.042 176.870 0.001 0.000 1.083 44 L CA 1.275 56.114 54.840 -0.002 0.000 0.752 44 L CB -0.165 41.892 42.059 -0.004 0.000 0.899 44 L HN 0.136 nan 8.230 nan 0.000 0.433 45 Q N -0.725 119.078 119.800 0.005 0.000 2.016 45 Q HA -0.265 4.075 4.340 0.000 0.000 0.200 45 Q C 2.249 178.253 176.000 0.005 0.000 0.978 45 Q CA 1.500 57.306 55.803 0.005 0.000 0.833 45 Q CB -0.220 28.522 28.738 0.006 0.000 0.895 45 Q HN 0.412 nan 8.270 nan 0.000 0.427 46 R N 0.728 121.234 120.500 0.009 0.000 2.105 46 R HA -0.124 4.216 4.340 0.000 0.000 0.239 46 R C 2.187 178.491 176.300 0.007 0.000 1.135 46 R CA 0.908 57.014 56.100 0.010 0.000 0.967 46 R CB -0.178 30.131 30.300 0.016 0.000 0.861 46 R HN 0.275 nan 8.270 nan 0.000 0.442 47 L N 0.594 121.820 121.223 0.005 0.000 2.141 47 L HA -0.058 4.282 4.340 0.000 0.000 0.209 47 L C 0.950 177.819 176.870 -0.001 0.000 1.094 47 L CA 0.680 55.520 54.840 -0.000 0.000 0.763 47 L CB 0.039 42.093 42.059 -0.008 0.000 0.908 47 L HN 0.171 nan 8.230 nan 0.000 0.437 48 L N -0.866 120.356 121.223 -0.001 0.000 2.642 48 L HA 0.083 4.423 4.340 0.000 0.000 0.229 48 L C 1.037 177.907 176.870 0.000 0.000 1.179 48 L CA -0.558 54.281 54.840 -0.001 0.000 0.834 48 L CB 0.135 42.193 42.059 -0.002 0.000 1.515 48 L HN -0.051 nan 8.230 nan 0.000 0.512 49 E N 1.210 121.410 120.200 0.000 0.000 2.320 49 E HA 0.235 4.586 4.350 0.000 0.000 0.189 49 E C -0.241 176.360 176.600 0.001 0.000 1.100 49 E CA 0.182 56.582 56.400 0.001 0.000 1.009 49 E CB 0.084 29.785 29.700 0.000 0.000 1.145 49 E HN 0.399 nan 8.360 nan 0.000 0.454 88 I N 3.805 124.377 120.570 0.003 0.000 2.638 88 I HA 0.407 4.577 4.170 0.000 0.000 0.286 88 I C 0.376 176.495 176.117 0.004 0.000 1.088 88 I CA -0.367 60.935 61.300 0.003 0.000 1.397 88 I CB 1.071 39.073 38.000 0.003 0.000 1.414 88 I HN 0.411 nan 8.210 nan 0.000 0.566 89 E N 5.978 126.180 120.200 0.004 0.000 2.414 89 E HA -0.034 4.316 4.350 0.000 0.000 0.263 89 E C -0.511 176.092 176.600 0.005 0.000 1.000 89 E CA -0.084 56.318 56.400 0.004 0.000 0.914 89 E CB 0.440 30.142 29.700 0.004 0.000 0.948 89 E HN 0.646 nan 8.360 nan 0.000 0.444 90 E N 2.806 123.010 120.200 0.007 0.000 2.283 90 E HA 0.346 4.696 4.350 0.000 0.000 0.278 90 E C -1.000 175.606 176.600 0.009 0.000 1.027 90 E CA -0.657 55.748 56.400 0.008 0.000 0.843 90 E CB 1.038 30.744 29.700 0.010 0.000 1.062 90 E HN 0.600 nan 8.360 nan 0.000 0.401 91 A N 3.493 126.318 122.820 0.008 0.000 2.511 91 A HA 0.234 4.554 4.320 0.000 0.000 0.242 91 A C -0.358 177.232 177.584 0.011 0.000 1.069 91 A CA -0.345 51.697 52.037 0.008 0.000 0.763 91 A CB 0.441 19.444 19.000 0.006 0.000 1.001 91 A HN 0.430 nan 8.150 nan 0.000 0.498 92 V N 5.335 125.255 119.914 0.011 0.000 2.435 92 V HA 0.400 4.520 4.120 0.000 0.000 0.290 92 V C -1.662 174.439 176.094 0.013 0.000 1.030 92 V CA -1.151 61.158 62.300 0.015 0.000 0.881 92 V CB 1.266 33.098 31.823 0.015 0.000 0.983 92 V HN 0.974 nan 8.190 nan 0.000 0.445 93 P HA 0.328 nan 4.420 nan 0.000 0.276 93 P C -0.557 176.749 177.300 0.009 0.000 1.235 93 P CA -0.152 62.953 63.100 0.008 0.000 0.772 93 P CB 1.244 32.946 31.700 0.003 0.000 0.871 94 A N 4.328 127.152 122.820 0.007 0.000 2.437 94 A HA 0.317 4.637 4.320 0.000 0.000 0.303 94 A C 0.566 178.154 177.584 0.006 0.000 1.324 94 A CA -0.552 51.489 52.037 0.008 0.000 0.983 94 A CB -0.338 18.666 19.000 0.007 0.000 1.142 94 A HN 0.446 nan 8.150 nan 0.000 0.541 95 V N 2.105 122.024 119.914 0.008 0.000 2.963 95 V HA -0.021 4.099 4.120 0.000 0.000 0.306 95 V C 1.125 177.223 176.094 0.005 0.000 1.077 95 V CA -0.396 61.908 62.300 0.006 0.000 1.124 95 V CB 1.104 32.934 31.823 0.011 0.000 0.987 95 V HN 0.945 nan 8.190 nan 0.000 0.487 96 c N 6.924 125.524 118.600 0.001 0.000 2.540 96 c HA 0.586 5.156 4.570 0.000 0.000 0.377 96 c C 0.229 174.321 174.090 0.004 0.000 1.274 96 c CA -0.352 55.978 56.329 0.002 0.000 1.718 96 c CB -2.209 40.298 42.510 -0.005 0.000 2.391 96 c HN 1.085 nan 8.230 nan 0.000 0.565 97 K N 3.035 123.441 120.400 0.010 0.000 2.756 97 K HA 0.330 4.650 4.320 0.000 0.000 0.286 97 K C -1.013 175.601 176.600 0.023 0.000 1.029 97 K CA -0.713 55.581 56.287 0.012 0.000 0.791 97 K CB 0.545 33.050 32.500 0.009 0.000 1.481 97 K HN 0.269 nan 8.250 nan 0.000 0.360 98 T N 0.699 115.266 114.554 0.021 0.000 2.832 98 T HA 0.410 4.760 4.350 0.000 0.000 0.296 98 T C -0.895 173.813 174.700 0.013 0.000 0.968 98 T CA -0.281 61.835 62.100 0.027 0.000 1.107 98 T CB 0.071 68.951 68.868 0.020 0.000 0.916 98 T HN 0.390 nan 8.240 nan 0.000 0.517 99 R N 1.480 121.987 120.500 0.012 0.000 2.739 99 R HA 0.432 4.772 4.340 0.000 0.000 0.271 99 R C -0.599 175.696 176.300 -0.009 0.000 1.010 99 R CA -0.921 55.180 56.100 0.002 0.000 0.897 99 R CB 1.757 32.061 30.300 0.006 0.000 1.236 99 R HN 0.640 nan 8.270 nan 0.000 0.466 100 T N 0.024 114.570 114.554 -0.013 0.000 2.817 100 T HA 0.490 4.840 4.350 0.000 0.000 0.293 100 T C 0.189 174.881 174.700 -0.013 0.000 0.964 100 T CA -0.464 61.624 62.100 -0.020 0.000 1.085 100 T CB 0.603 69.459 68.868 -0.020 0.000 0.921 100 T HN 0.385 nan 8.240 nan 0.000 0.502 101 V N 2.515 122.421 119.914 -0.015 0.000 3.155 101 V HA 0.716 4.836 4.120 0.000 0.000 0.313 101 V C -0.627 175.474 176.094 0.011 0.000 1.162 101 V CA -1.423 60.877 62.300 -0.001 0.000 1.048 101 V CB 1.630 33.455 31.823 0.003 0.000 1.092 101 V HN 0.763 nan 8.190 nan 0.000 0.447 102 I N 1.690 122.272 120.570 0.020 0.000 2.385 102 I HA 0.448 4.618 4.170 0.000 0.000 0.294 102 I C -0.765 175.399 176.117 0.079 0.000 0.988 102 I CA -0.400 60.917 61.300 0.030 0.000 1.265 102 I CB 1.007 39.006 38.000 -0.003 0.000 1.388 102 I HN 0.886 nan 8.210 nan 0.000 0.480 103 Y N 5.084 125.352 120.300 -0.053 0.000 2.328 103 Y HA 0.370 4.920 4.550 0.000 0.000 0.336 103 Y C -0.088 175.783 175.900 -0.049 0.000 0.960 103 Y CA -0.718 57.353 58.100 -0.048 0.000 1.134 103 Y CB 1.222 39.652 38.460 -0.051 0.000 1.166 103 Y HN 0.558 nan 8.280 nan 0.000 0.464 104 E N 6.669 126.531 120.200 -0.563 0.000 2.167 104 E HA 0.228 4.578 4.350 0.000 0.000 0.284 104 E C -0.477 175.717 176.600 -0.678 0.000 1.016 104 E CA -0.680 55.449 56.400 -0.452 0.000 0.817 104 E CB 1.056 30.581 29.700 -0.291 0.000 1.080 104 E HN 0.535 nan 8.360 nan 0.000 0.397 105 I N 5.389 125.729 120.570 -0.383 0.000 2.664 105 I HA 0.004 4.174 4.170 0.000 0.000 0.284 105 I C -2.034 173.973 176.117 -0.185 0.000 1.154 105 I CA -1.809 59.355 61.300 -0.228 0.000 1.402 105 I CB -0.641 37.331 38.000 -0.047 0.000 1.395 105 I HN 0.164 nan 8.210 nan 0.000 0.545 106 P HA 0.162 nan 4.420 nan 0.000 0.271 106 P C 0.883 178.190 177.300 0.012 0.000 1.233 106 P CA -0.290 62.765 63.100 -0.075 0.000 0.764 106 P CB 0.461 32.147 31.700 -0.024 0.000 0.825 107 R N 3.345 123.844 120.500 -0.003 0.000 2.133 107 R HA -0.215 4.125 4.340 0.000 0.000 0.247 107 R C 1.847 178.254 176.300 0.179 0.000 1.151 107 R CA 2.493 58.627 56.100 0.057 0.000 0.971 107 R CB -0.498 29.744 30.300 -0.096 0.000 0.866 107 R HN 0.555 nan 8.270 nan 0.000 0.447 108 S N -0.659 115.100 115.700 0.098 0.000 2.447 108 S HA -0.197 4.273 4.470 0.000 0.000 0.233 108 S C 1.858 176.517 174.600 0.099 0.000 1.006 108 S CA 1.159 59.421 58.200 0.102 0.000 0.957 108 S CB -0.096 63.140 63.200 0.060 0.000 0.773 108 S HN 0.539 nan 8.310 nan 0.000 0.507 109 Q N 0.181 120.038 119.800 0.095 0.000 2.435 109 Q HA 0.108 4.448 4.340 0.000 0.000 0.207 109 Q C 1.542 177.593 176.000 0.084 0.000 0.956 109 Q CA 0.731 56.586 55.803 0.087 0.000 0.917 109 Q CB 0.070 28.869 28.738 0.102 0.000 0.997 109 Q HN 0.551 nan 8.270 nan 0.000 0.497 110 V N -0.493 119.489 119.914 0.113 0.000 2.521 110 V HA 0.078 4.198 4.120 0.000 0.000 0.239 110 V C 0.108 176.192 176.094 -0.017 0.000 1.053 110 V CA 0.895 63.234 62.300 0.065 0.000 1.073 110 V CB 0.660 32.556 31.823 0.122 0.000 0.746 110 V HN 0.249 nan 8.190 nan 0.000 0.476 111 D N -1.531 118.888 120.400 0.032 0.000 2.354 111 D HA 0.264 4.904 4.640 0.000 0.000 0.230 111 D C -2.421 173.958 176.300 0.132 0.000 1.361 111 D CA -1.217 52.756 54.000 -0.046 0.000 0.992 111 D CB 2.158 42.732 40.800 -0.376 0.000 1.409 111 D HN -0.022 nan 8.370 nan 0.000 0.573 112 P HA -0.072 nan 4.420 nan 0.000 0.219 112 P C 1.436 178.798 177.300 0.103 0.000 1.150 112 P CA 1.321 64.483 63.100 0.104 0.000 0.814 112 P CB 0.235 31.971 31.700 0.060 0.000 0.787 113 T N -1.703 112.895 114.554 0.072 0.000 2.520 113 T HA -0.118 4.233 4.350 0.000 0.000 0.258 113 T C 1.137 175.900 174.700 0.104 0.000 1.125 113 T CA 1.347 63.484 62.100 0.062 0.000 1.206 113 T CB -1.607 67.278 68.868 0.028 0.000 0.864 113 T HN 0.178 nan 8.240 nan 0.000 0.400 114 S N 1.439 117.215 115.700 0.127 0.000 2.573 114 S HA 0.546 5.016 4.470 0.000 0.000 0.277 114 S C 0.065 174.874 174.600 0.349 0.000 1.346 114 S CA -0.570 57.757 58.200 0.211 0.000 1.034 114 S CB 0.889 64.206 63.200 0.194 0.000 0.879 114 S HN 1.176 nan 8.310 nan 0.000 0.528 115 A N 2.362 125.319 122.820 0.228 0.000 3.365 115 A HA 0.463 4.783 4.320 0.000 0.000 0.258 115 A C 0.262 177.868 177.584 0.037 0.000 0.964 115 A CA -0.748 51.342 52.037 0.088 0.000 0.988 115 A CB -0.448 18.577 19.000 0.042 0.000 1.193 115 A HN 0.925 nan 8.150 nan 0.000 0.508 116 N N -0.136 118.622 118.700 0.096 0.000 2.297 116 N HA 0.125 4.865 4.740 0.000 0.000 0.244 116 N C -0.480 175.125 175.510 0.158 0.000 1.412 116 N CA -0.071 53.026 53.050 0.078 0.000 0.837 116 N CB -0.637 37.914 38.487 0.106 0.000 1.336 116 N HN 0.465 nan 8.380 nan 0.000 0.508 117 F N -0.381 119.598 119.950 0.049 0.000 2.661 117 F HA 0.846 5.373 4.527 0.000 0.000 0.347 117 F C -0.874 174.963 175.800 0.062 0.000 1.086 117 F CA -1.319 56.717 58.000 0.059 0.000 1.016 117 F CB 1.242 40.269 39.000 0.045 0.000 1.368 117 F HN -0.123 nan 8.300 nan 0.000 0.505 118 L N 2.985 124.368 121.223 0.267 0.000 2.381 118 L HA 0.592 4.932 4.340 0.000 0.000 0.268 118 L C -1.151 175.897 176.870 0.297 0.000 0.997 118 L CA -1.332 53.598 54.840 0.150 0.000 0.818 118 L CB 1.898 44.051 42.059 0.158 0.000 1.310 118 L HN 0.760 nan 8.230 nan 0.000 0.416 119 I N 0.686 121.381 120.570 0.208 0.000 2.441 119 I HA 0.515 4.685 4.170 0.000 0.000 0.295 119 I C -1.681 174.569 176.117 0.221 0.000 0.994 119 I CA -0.669 60.771 61.300 0.234 0.000 1.144 119 I CB 1.125 39.227 38.000 0.170 0.000 1.314 119 I HN 0.857 nan 8.210 nan 0.000 0.445 120 W N 8.602 129.944 121.300 0.071 0.000 3.042 120 W HA 0.626 5.286 4.660 0.000 0.000 0.337 120 W C -2.690 173.855 176.519 0.043 0.000 1.086 120 W CA -1.408 55.966 57.345 0.048 0.000 1.236 120 W CB 2.116 31.601 29.460 0.042 0.000 1.381 120 W HN 0.427 nan 8.180 nan 0.000 0.472 121 P HA 0.134 nan 4.420 nan 0.000 0.271 121 P C -2.154 174.819 177.300 -0.545 0.000 1.218 121 P CA -0.690 61.576 63.100 -1.390 0.000 0.780 121 P CB 1.562 32.543 31.700 -1.197 0.000 0.901 122 P HA 0.057 nan 4.420 nan 0.000 0.235 122 P C -0.250 176.941 177.300 -0.182 0.000 1.177 122 P CA 0.467 63.452 63.100 -0.192 0.000 0.785 122 P CB 0.386 32.017 31.700 -0.116 0.000 0.885 123 C N 0.089 119.263 119.300 -0.211 0.000 2.888 123 C HA 0.685 5.145 4.460 0.000 0.000 0.308 123 C C -0.118 174.797 174.990 -0.126 0.000 1.213 123 C CA -0.731 58.200 59.018 -0.144 0.000 1.461 123 C CB 1.908 29.579 27.740 -0.115 0.000 1.934 123 C HN 0.161 nan 8.230 nan 0.000 0.474 124 V N -1.194 118.697 119.914 -0.039 0.000 3.078 124 V HA 0.671 4.791 4.120 0.000 0.000 0.311 124 V C -0.843 175.261 176.094 0.016 0.000 1.138 124 V CA -0.627 61.659 62.300 -0.023 0.000 1.007 124 V CB 1.685 33.511 31.823 0.005 0.000 1.045 124 V HN 0.896 nan 8.190 nan 0.000 0.432 125 E N 1.234 121.429 120.200 -0.009 0.000 2.343 125 E HA 0.649 4.999 4.350 0.000 0.000 0.269 125 E C -0.655 175.933 176.600 -0.020 0.000 1.047 125 E CA -0.486 55.908 56.400 -0.009 0.000 0.874 125 E CB 1.979 31.667 29.700 -0.020 0.000 1.033 125 E HN 1.035 nan 8.360 nan 0.000 0.409 126 V N -0.914 118.979 119.914 -0.035 0.000 3.120 126 V HA 0.441 4.561 4.120 0.000 0.000 0.303 126 V C -1.003 175.037 176.094 -0.091 0.000 1.238 126 V CA -1.321 60.929 62.300 -0.083 0.000 1.008 126 V CB 2.031 33.769 31.823 -0.142 0.000 1.064 126 V HN 0.416 nan 8.190 nan 0.000 0.434 127 K N 3.036 123.370 120.400 -0.109 0.000 2.205 127 K HA 0.686 5.006 4.320 0.000 0.000 0.279 127 K C -0.629 175.883 176.600 -0.146 0.000 1.027 127 K CA -0.454 55.779 56.287 -0.089 0.000 0.932 127 K CB 1.281 33.742 32.500 -0.066 0.000 1.032 127 K HN 0.684 nan 8.250 nan 0.000 0.466 128 R N 0.437 120.890 120.500 -0.077 0.000 2.764 128 R HA 0.337 4.677 4.340 0.000 0.000 0.270 128 R C -0.907 175.493 176.300 0.167 0.000 1.014 128 R CA -0.692 55.380 56.100 -0.046 0.000 0.904 128 R CB 0.977 31.204 30.300 -0.123 0.000 1.236 128 R HN 0.616 nan 8.270 nan 0.000 0.466 129 c N 1.922 120.754 118.600 0.387 0.000 2.499 129 c HA 0.620 5.190 4.570 0.000 0.000 0.386 129 c C 0.715 174.869 174.090 0.106 0.000 1.293 129 c CA -0.009 56.416 56.329 0.160 0.000 1.884 129 c CB -0.147 42.399 42.510 0.060 0.000 2.509 129 c HN 0.736 nan 8.230 nan 0.000 0.566 130 T N 0.630 115.218 114.554 0.057 0.000 2.864 130 T HA 0.908 5.259 4.350 0.000 0.000 0.299 130 T C -0.231 174.483 174.700 0.023 0.000 1.166 130 T CA 0.206 62.330 62.100 0.039 0.000 1.007 130 T CB 1.673 70.559 68.868 0.031 0.000 1.219 130 T HN 1.891 nan 8.240 nan 0.000 0.506 131 G N -0.706 108.104 108.800 0.017 0.000 2.422 131 G HA2 0.294 4.254 3.960 0.000 0.000 0.607 131 G HA3 0.294 4.254 3.960 0.000 0.000 0.607 131 G C -0.835 174.070 174.900 0.007 0.000 1.270 131 G CA -0.429 44.677 45.100 0.011 0.000 0.992 131 G HN 1.370 nan 8.290 nan 0.000 0.499 132 C N -1.265 118.036 119.300 0.002 0.000 3.171 132 C HA 0.783 5.244 4.460 0.000 0.000 0.308 132 C C 0.687 175.672 174.990 -0.007 0.000 1.334 132 C CA -0.415 58.602 59.018 -0.001 0.000 1.473 132 C CB 1.093 28.832 27.740 -0.001 0.000 1.866 132 C HN 1.073 nan 8.230 nan 0.000 0.465 133 c N 1.783 120.377 118.600 -0.010 0.000 2.335 133 c HA 0.285 4.855 4.570 0.000 0.000 0.363 133 c C 1.863 175.943 174.090 -0.017 0.000 1.198 133 c CA -0.492 55.828 56.329 -0.015 0.000 2.279 133 c CB 0.439 42.941 42.510 -0.015 0.000 2.334 133 c HN 0.943 nan 8.230 nan 0.000 0.559 134 N N 1.094 119.779 118.700 -0.024 0.000 2.060 134 N HA -0.128 4.613 4.740 0.000 0.000 0.195 134 N C 0.836 176.336 175.510 -0.017 0.000 1.028 134 N CA 1.876 54.911 53.050 -0.024 0.000 0.861 134 N CB -0.552 37.916 38.487 -0.032 0.000 1.029 134 N HN 0.914 nan 8.380 nan 0.000 0.428 135 T N -3.941 110.604 114.554 -0.015 0.000 2.932 135 T HA 0.340 4.690 4.350 0.000 0.000 0.289 135 T C 0.731 175.426 174.700 -0.009 0.000 1.039 135 T CA -0.762 61.331 62.100 -0.011 0.000 1.024 135 T CB 2.227 71.088 68.868 -0.011 0.000 1.090 135 T HN -0.087 nan 8.240 nan 0.000 0.496 136 S N 0.315 116.011 115.700 -0.006 0.000 2.607 136 S HA 0.014 4.484 4.470 0.000 0.000 0.224 136 S C 1.725 176.323 174.600 -0.004 0.000 0.969 136 S CA 0.517 58.715 58.200 -0.004 0.000 0.927 136 S CB -0.930 62.269 63.200 -0.003 0.000 0.772 136 S HN 0.851 nan 8.310 nan 0.000 0.533 137 S N -0.118 115.579 115.700 -0.006 0.000 2.593 137 S HA 0.310 4.780 4.470 0.000 0.000 0.217 137 S C 0.207 174.803 174.600 -0.007 0.000 0.966 137 S CA -0.384 57.812 58.200 -0.006 0.000 0.914 137 S CB 0.157 63.353 63.200 -0.006 0.000 0.776 137 S HN 0.166 nan 8.310 nan 0.000 0.523 138 V N 1.105 121.015 119.914 -0.008 0.000 2.808 138 V HA 0.568 4.688 4.120 0.000 0.000 0.308 138 V C -1.257 174.832 176.094 -0.008 0.000 1.099 138 V CA -0.799 61.495 62.300 -0.009 0.000 0.920 138 V CB 2.501 34.317 31.823 -0.012 0.000 1.014 138 V HN 0.138 nan 8.190 nan 0.000 0.425 139 K N 1.737 122.132 120.400 -0.009 0.000 2.267 139 K HA 0.581 4.901 4.320 0.000 0.000 0.246 139 K C -0.659 175.934 176.600 -0.012 0.000 0.954 139 K CA -0.395 55.888 56.287 -0.007 0.000 0.824 139 K CB 1.727 34.224 32.500 -0.004 0.000 1.167 139 K HN 0.725 nan 8.250 nan 0.000 0.431 140 c N 3.407 122.002 118.600 -0.009 0.000 2.624 140 c HA 0.264 4.834 4.570 0.000 0.000 0.397 140 c C -0.761 173.316 174.090 -0.023 0.000 1.331 140 c CA -0.054 56.268 56.329 -0.013 0.000 1.716 140 c CB -1.172 41.337 42.510 -0.001 0.000 2.452 140 c HN 0.494 nan 8.230 nan 0.000 0.586 141 Q N 7.015 126.788 119.800 -0.045 0.000 2.413 141 Q HA 0.566 4.906 4.340 0.000 0.000 0.276 141 Q C -2.628 173.290 176.000 -0.136 0.000 1.099 141 Q CA -1.968 53.787 55.803 -0.080 0.000 0.814 141 Q CB 2.065 30.766 28.738 -0.062 0.000 1.379 141 Q HN 0.565 nan 8.270 nan 0.000 0.436 142 P HA 0.098 nan 4.420 nan 0.000 0.286 142 P C 0.084 177.265 177.300 -0.198 0.000 1.269 142 P CA -0.096 62.783 63.100 -0.369 0.000 0.787 142 P CB 1.065 32.222 31.700 -0.904 0.000 0.920 143 S N 2.965 118.589 115.700 -0.127 0.000 2.512 143 S HA 0.210 4.680 4.470 0.000 0.000 0.216 143 S C 0.647 175.218 174.600 -0.049 0.000 1.006 143 S CA -0.289 57.868 58.200 -0.071 0.000 0.915 143 S CB 0.128 63.301 63.200 -0.046 0.000 0.824 143 S HN 0.417 nan 8.310 nan 0.000 0.497 144 R N 1.096 121.566 120.500 -0.050 0.000 2.515 144 R HA 0.612 4.952 4.340 0.000 0.000 0.291 144 R C -1.629 174.686 176.300 0.025 0.000 1.046 144 R CA -0.530 55.572 56.100 0.003 0.000 0.914 144 R CB 2.434 32.756 30.300 0.036 0.000 1.191 144 R HN 0.247 nan 8.270 nan 0.000 0.435 145 V N 0.371 120.303 119.914 0.030 0.000 2.735 145 V HA 0.591 4.711 4.120 0.000 0.000 0.310 145 V C -1.265 174.806 176.094 -0.038 0.000 1.061 145 V CA -0.680 61.637 62.300 0.029 0.000 0.913 145 V CB 2.020 33.828 31.823 -0.025 0.000 1.005 145 V HN 0.769 nan 8.190 nan 0.000 0.428 146 H N 2.863 121.802 119.070 -0.218 0.000 2.466 146 H HA 0.743 5.299 4.556 0.000 0.000 0.338 146 H C -0.823 174.296 175.328 -0.350 0.000 1.091 146 H CA -0.021 55.902 56.048 -0.209 0.000 1.207 146 H CB 1.333 31.035 29.762 -0.101 0.000 1.466 146 H HN 0.947 nan 8.280 nan 0.000 0.493 147 H N 1.539 120.621 119.070 0.020 0.000 2.529 147 H HA 0.633 5.189 4.556 0.000 0.000 0.348 147 H C 0.014 175.344 175.328 0.002 0.000 1.152 147 H CA -0.918 55.128 56.048 -0.004 0.000 1.202 147 H CB 1.641 31.387 29.762 -0.027 0.000 1.562 147 H HN 0.668 nan 8.280 nan 0.000 0.515 148 R N 0.346 120.918 120.500 0.119 0.000 2.728 148 R HA 0.618 4.958 4.340 0.000 0.000 0.274 148 R C -1.691 174.635 176.300 0.044 0.000 1.030 148 R CA -0.874 55.267 56.100 0.069 0.000 0.876 148 R CB 1.246 31.581 30.300 0.059 0.000 1.259 148 R HN 0.523 nan 8.270 nan 0.000 0.468 149 S N 0.045 115.765 115.700 0.033 0.000 2.568 149 S HA 0.776 5.246 4.470 0.000 0.000 0.302 149 S C -0.856 173.759 174.600 0.025 0.000 1.082 149 S CA -0.309 57.907 58.200 0.027 0.000 1.009 149 S CB 1.896 65.111 63.200 0.024 0.000 1.069 149 S HN 0.709 nan 8.310 nan 0.000 0.500 150 V N -0.204 119.726 119.914 0.027 0.000 3.147 150 V HA 0.762 4.882 4.120 0.000 0.000 0.306 150 V C -1.524 174.592 176.094 0.035 0.000 1.209 150 V CA -1.448 60.869 62.300 0.028 0.000 1.023 150 V CB 1.796 33.633 31.823 0.023 0.000 1.059 150 V HN 0.925 nan 8.190 nan 0.000 0.435 151 K N 2.318 122.742 120.400 0.039 0.000 2.182 151 K HA 0.882 5.202 4.320 0.000 0.000 0.262 151 K C -0.509 176.128 176.600 0.063 0.000 0.957 151 K CA -0.624 55.691 56.287 0.047 0.000 0.842 151 K CB 2.025 34.553 32.500 0.046 0.000 1.099 151 K HN 1.359 nan 8.250 nan 0.000 0.438 152 V N -1.290 118.666 119.914 0.071 0.000 3.113 152 V HA 0.871 4.991 4.120 0.000 0.000 0.316 152 V C -0.536 175.635 176.094 0.127 0.000 1.125 152 V CA -1.214 61.145 62.300 0.098 0.000 1.026 152 V CB 1.519 33.387 31.823 0.074 0.000 1.080 152 V HN 0.952 nan 8.190 nan 0.000 0.444 153 A N 1.694 124.632 122.820 0.198 0.000 2.274 153 A HA 0.648 4.968 4.320 0.000 0.000 0.309 153 A C -0.068 177.617 177.584 0.168 0.000 1.226 153 A CA -0.596 51.546 52.037 0.176 0.000 0.853 153 A CB 0.603 19.735 19.000 0.220 0.000 1.146 153 A HN 0.938 nan 8.150 nan 0.000 0.518 154 K N 3.311 123.768 120.400 0.095 0.000 2.281 154 K HA 0.526 4.846 4.320 0.000 0.000 0.272 154 K C -1.336 175.310 176.600 0.077 0.000 1.048 154 K CA -0.290 56.049 56.287 0.086 0.000 0.898 154 K CB 0.813 33.258 32.500 -0.092 0.000 1.128 154 K HN 0.443 nan 8.250 nan 0.000 0.460 155 V N 4.753 124.765 119.914 0.162 0.000 2.435 155 V HA 0.366 4.486 4.120 0.000 0.000 0.290 155 V C -0.472 175.709 176.094 0.145 0.000 1.030 155 V CA -0.658 61.700 62.300 0.097 0.000 0.881 155 V CB 1.399 33.281 31.823 0.099 0.000 0.983 155 V HN 0.883 nan 8.190 nan 0.000 0.445 156 E N 3.255 123.479 120.200 0.041 0.000 2.383 156 E HA 0.490 4.840 4.350 0.000 0.000 0.275 156 E C -1.804 174.789 176.600 -0.012 0.000 0.918 156 E CA -0.849 55.609 56.400 0.096 0.000 0.764 156 E CB 2.274 32.020 29.700 0.077 0.000 1.252 156 E HN 0.521 nan 8.360 nan 0.000 0.449 157 Y N 0.857 121.192 120.300 0.059 0.000 2.617 157 Y HA 0.175 4.726 4.550 0.000 0.000 0.328 157 Y C -0.160 175.758 175.900 0.030 0.000 0.946 157 Y CA -0.697 57.426 58.100 0.037 0.000 1.241 157 Y CB 1.148 39.627 38.460 0.033 0.000 1.226 157 Y HN 0.434 nan 8.280 nan 0.000 0.582 158 V N -0.361 119.630 119.914 0.128 0.000 2.508 158 V HA 0.395 4.515 4.120 0.000 0.000 0.281 158 V C 0.560 176.703 176.094 0.082 0.000 1.041 158 V CA -0.849 61.507 62.300 0.093 0.000 1.016 158 V CB 1.075 32.930 31.823 0.054 0.000 0.984 158 V HN 0.634 nan 8.190 nan 0.000 0.478 159 R N 1.745 122.295 120.500 0.083 0.000 3.644 159 R HA -0.142 4.198 4.340 0.000 0.000 0.308 159 R C 0.576 176.940 176.300 0.106 0.000 1.161 159 R CA 0.656 56.797 56.100 0.069 0.000 0.819 159 R CB -2.188 28.138 30.300 0.045 0.000 1.363 159 R HN 1.131 nan 8.270 nan 0.000 0.479 160 K N -0.478 120.021 120.400 0.165 0.000 2.938 160 K HA -0.237 4.083 4.320 0.000 0.000 0.250 160 K C 0.037 176.846 176.600 0.348 0.000 0.939 160 K CA 1.627 58.070 56.287 0.260 0.000 0.694 160 K CB -0.901 31.662 32.500 0.105 0.000 1.267 160 K HN 0.476 nan 8.250 nan 0.000 0.483 161 K N 0.296 120.832 120.400 0.227 0.000 2.274 161 K HA 0.288 4.609 4.320 0.000 0.000 0.262 161 K C -2.652 173.812 176.600 -0.225 0.000 0.961 161 K CA -2.518 53.800 56.287 0.052 0.000 0.833 161 K CB 1.565 34.072 32.500 0.011 0.000 1.102 161 K HN -0.236 nan 8.250 nan 0.000 0.436 162 P HA 0.064 nan 4.420 nan 0.000 0.271 162 P C -1.333 175.752 177.300 -0.358 0.000 1.233 162 P CA -0.060 62.570 63.100 -0.782 0.000 0.764 162 P CB 0.504 31.887 31.700 -0.529 0.000 0.825 163 K N 3.633 123.851 120.400 -0.304 0.000 2.621 163 K HA 0.369 4.689 4.320 0.000 0.000 0.233 163 K C -1.063 175.468 176.600 -0.115 0.000 0.972 163 K CA -0.647 55.547 56.287 -0.155 0.000 0.988 163 K CB 0.686 33.123 32.500 -0.106 0.000 1.187 163 K HN 0.406 nan 8.250 nan 0.000 0.471 164 L N 4.335 125.502 121.223 -0.094 0.000 2.307 164 L HA 0.475 4.815 4.340 0.000 0.000 0.282 164 L C -1.041 175.806 176.870 -0.038 0.000 1.051 164 L CA -0.236 54.571 54.840 -0.055 0.000 0.804 164 L CB 0.559 42.590 42.059 -0.047 0.000 1.197 164 L HN 0.497 nan 8.230 nan 0.000 0.431 165 K N 3.228 123.611 120.400 -0.028 0.000 2.468 165 K HA 0.477 4.797 4.320 0.000 0.000 0.252 165 K C -1.340 175.256 176.600 -0.007 0.000 0.932 165 K CA -0.794 55.478 56.287 -0.026 0.000 0.794 165 K CB 1.895 34.367 32.500 -0.046 0.000 1.241 165 K HN 0.480 nan 8.250 nan 0.000 0.428 166 E N 2.076 122.278 120.200 0.003 0.000 2.289 166 E HA 0.210 4.560 4.350 0.000 0.000 0.278 166 E C -0.547 176.058 176.600 0.009 0.000 1.032 166 E CA -0.765 55.648 56.400 0.021 0.000 0.854 166 E CB 1.593 31.309 29.700 0.027 0.000 1.046 166 E HN 0.296 nan 8.360 nan 0.000 0.409 167 V N 2.825 122.750 119.914 0.018 0.000 2.815 167 V HA 0.219 4.339 4.120 0.000 0.000 0.314 167 V C -0.161 175.947 176.094 0.024 0.000 1.064 167 V CA -0.890 61.414 62.300 0.008 0.000 0.952 167 V CB 1.865 33.686 31.823 -0.004 0.000 1.020 167 V HN 0.645 nan 8.190 nan 0.000 0.439 168 Q N 1.244 121.055 119.800 0.018 0.000 2.241 168 Q HA 0.717 5.057 4.340 0.000 0.000 0.254 168 Q C -1.528 174.493 176.000 0.034 0.000 0.917 168 Q CA -0.286 55.532 55.803 0.025 0.000 0.919 168 Q CB 1.936 30.684 28.738 0.016 0.000 1.237 168 Q HN 0.604 nan 8.270 nan 0.000 0.434 169 V N 3.469 123.409 119.914 0.044 0.000 2.841 169 V HA 0.491 4.611 4.120 0.000 0.000 0.310 169 V C -0.991 175.133 176.094 0.050 0.000 1.090 169 V CA -0.903 61.434 62.300 0.061 0.000 0.930 169 V CB 2.208 34.086 31.823 0.091 0.000 1.014 169 V HN 0.734 nan 8.190 nan 0.000 0.425 170 R N 3.570 124.099 120.500 0.048 0.000 2.312 170 R HA 0.714 5.054 4.340 0.000 0.000 0.311 170 R C -0.999 175.293 176.300 -0.014 0.000 1.004 170 R CA -0.178 55.938 56.100 0.027 0.000 0.902 170 R CB 0.830 31.142 30.300 0.020 0.000 1.073 170 R HN 0.571 nan 8.270 nan 0.000 0.457 171 L N 1.538 122.735 121.223 -0.043 0.000 2.346 171 L HA 0.471 4.811 4.340 0.000 0.000 0.276 171 L C -0.004 176.792 176.870 -0.123 0.000 1.006 171 L CA -0.664 54.072 54.840 -0.174 0.000 0.817 171 L CB 2.016 43.990 42.059 -0.141 0.000 1.272 171 L HN 0.559 nan 8.230 nan 0.000 0.421 172 E N 3.474 123.537 120.200 -0.228 0.000 2.151 172 E HA 0.344 4.694 4.350 0.000 0.000 0.275 172 E C -1.149 175.281 176.600 -0.284 0.000 0.936 172 E CA -0.427 55.856 56.400 -0.195 0.000 0.777 172 E CB 1.337 30.963 29.700 -0.123 0.000 1.108 172 E HN 0.544 nan 8.360 nan 0.000 0.401 173 E N 2.722 122.789 120.200 -0.222 0.000 2.312 173 E HA 0.313 4.663 4.350 0.000 0.000 0.267 173 E C -1.053 175.509 176.600 -0.063 0.000 0.894 173 E CA -0.779 55.494 56.400 -0.212 0.000 0.773 173 E CB 1.897 31.518 29.700 -0.132 0.000 1.241 173 E HN 0.572 nan 8.360 nan 0.000 0.432 174 H N 1.191 120.212 119.070 -0.082 0.000 2.499 174 H HA 0.344 4.900 4.556 0.000 0.000 0.340 174 H C 0.620 175.908 175.328 -0.067 0.000 1.148 174 H CA -0.592 55.419 56.048 -0.063 0.000 1.215 174 H CB 1.701 31.434 29.762 -0.048 0.000 1.529 174 H HN 0.257 nan 8.280 nan 0.000 0.510 175 L N 0.531 121.800 121.223 0.077 0.000 2.685 175 L HA 0.267 4.607 4.340 0.000 0.000 0.235 175 L C 0.262 177.134 176.870 0.003 0.000 1.070 175 L CA 0.429 55.270 54.840 0.000 0.000 0.888 175 L CB 0.765 42.803 42.059 -0.036 0.000 1.203 175 L HN 0.606 nan 8.230 nan 0.000 0.499 176 E N -0.787 119.414 120.200 0.002 0.000 2.356 176 E HA 0.484 4.834 4.350 0.000 0.000 0.275 176 E C -1.726 174.852 176.600 -0.037 0.000 0.904 176 E CA -0.579 55.813 56.400 -0.013 0.000 0.757 176 E CB 2.710 32.403 29.700 -0.011 0.000 1.232 176 E HN 0.014 nan 8.360 nan 0.000 0.442 177 c N 1.516 120.097 118.600 -0.032 0.000 3.044 177 c HA 1.047 5.617 4.570 0.000 0.000 0.315 177 c C -0.766 173.303 174.090 -0.035 0.000 1.320 177 c CA -0.500 55.800 56.329 -0.048 0.000 1.582 177 c CB 1.135 43.627 42.510 -0.029 0.000 2.039 177 c HN 0.823 nan 8.230 nan 0.000 0.466 178 A N -0.348 122.449 122.820 -0.039 0.000 2.594 178 A HA 0.665 4.985 4.320 0.000 0.000 0.296 178 A C -1.384 176.185 177.584 -0.026 0.000 1.061 178 A CA -0.253 51.767 52.037 -0.028 0.000 0.689 178 A CB 0.458 19.441 19.000 -0.028 0.000 1.280 178 A HN 0.924 nan 8.150 nan 0.000 0.406 179 c N 2.100 120.687 118.600 -0.021 0.000 2.349 179 c HA 0.766 5.337 4.570 0.000 0.000 0.348 179 c C 0.829 174.908 174.090 -0.018 0.000 1.223 179 c CA 0.761 57.078 56.329 -0.019 0.000 1.746 179 c CB -0.929 41.570 42.510 -0.018 0.000 2.360 179 c HN 1.228 nan 8.230 nan 0.000 0.533 180 A N 3.032 125.841 122.820 -0.018 0.000 2.587 180 A HA 0.749 5.069 4.320 0.000 0.000 0.293 180 A C -0.250 177.326 177.584 -0.014 0.000 1.087 180 A CA -0.333 51.694 52.037 -0.016 0.000 0.692 180 A CB 0.835 19.824 19.000 -0.019 0.000 1.291 180 A HN 0.640 nan 8.150 nan 0.000 0.407 181 T N 0.391 114.938 114.554 -0.012 0.000 2.903 181 T HA 0.528 4.878 4.350 0.000 0.000 0.314 181 T C 0.483 175.178 174.700 -0.009 0.000 1.078 181 T CA 1.211 63.306 62.100 -0.009 0.000 1.114 181 T CB -0.008 68.856 68.868 -0.008 0.000 0.987 181 T HN 1.622 nan 8.240 nan 0.000 0.548 182 T N 0.626 115.176 114.554 -0.007 0.000 2.940 182 T HA 0.806 5.156 4.350 0.000 0.000 0.288 182 T C 0.296 174.994 174.700 -0.004 0.000 1.045 182 T CA 0.247 62.343 62.100 -0.006 0.000 1.018 182 T CB 0.591 69.456 68.868 -0.005 0.000 1.151 182 T HN 1.612 nan 8.240 nan 0.000 0.529 183 S N 0.000 115.698 115.700 -0.003 0.000 2.498 183 S HA 0.000 4.470 4.470 0.000 0.000 0.327 183 S CA 0.000 58.200 58.200 -0.001 0.000 1.107 183 S CB 0.000 63.200 63.200 -0.001 0.000 0.593 183 S HN 0.000 nan 8.310 nan 0.000 0.517