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_B 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 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 0.000 177.584 177.584 -0.001 0.000 1.274 23 A CA 0.000 52.037 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 -0.445 119.755 120.200 -0.001 0.000 2.331 24 E HA 0.571 4.921 4.350 -0.000 0.000 0.275 24 E C -1.742 174.857 176.600 -0.001 0.000 0.895 24 E CA -0.751 55.648 56.400 -0.001 0.000 0.753 24 E CB 1.519 31.219 29.700 -0.001 0.000 1.216 24 E HN 0.437 nan 8.360 nan 0.000 0.434 25 I N 4.840 125.409 120.570 -0.002 0.000 2.662 25 I HA 0.109 4.279 4.170 -0.000 0.000 0.285 25 I C -2.067 174.049 176.117 -0.002 0.000 1.161 25 I CA -1.567 59.732 61.300 -0.002 0.000 1.415 25 I CB -0.106 37.892 38.000 -0.003 0.000 1.385 25 I HN 0.402 nan 8.210 nan 0.000 0.552 26 P HA -0.028 nan 4.420 nan 0.000 0.258 26 P C 0.808 178.106 177.300 -0.003 0.000 1.187 26 P CA -0.134 62.964 63.100 -0.003 0.000 0.767 26 P CB 0.245 31.944 31.700 -0.003 0.000 0.770 27 R N 3.484 123.982 120.500 -0.003 0.000 2.397 27 R HA -0.207 4.133 4.340 -0.000 0.000 0.213 27 R C 1.156 177.454 176.300 -0.004 0.000 1.102 27 R CA 1.491 57.589 56.100 -0.003 0.000 1.040 27 R CB 0.017 30.316 30.300 -0.003 0.000 0.844 27 R HN 0.444 nan 8.270 nan 0.000 0.478 28 E N -0.447 119.751 120.200 -0.004 0.000 2.060 28 E HA -0.052 4.298 4.350 -0.000 0.000 0.189 28 E C 1.873 178.470 176.600 -0.005 0.000 0.974 28 E CA 0.888 57.286 56.400 -0.004 0.000 0.808 28 E CB 0.179 29.877 29.700 -0.003 0.000 0.768 28 E HN 0.125 nan 8.360 nan 0.000 0.453 29 V N 1.620 121.531 119.914 -0.005 0.000 2.407 29 V HA -0.246 3.874 4.120 -0.000 0.000 0.248 29 V C 2.192 178.282 176.094 -0.007 0.000 1.055 29 V CA 1.055 63.352 62.300 -0.006 0.000 1.049 29 V CB -0.466 31.354 31.823 -0.006 0.000 0.662 29 V HN 0.346 nan 8.190 nan 0.000 0.455 30 I N 0.370 120.936 120.570 -0.007 0.000 2.076 30 I HA -0.247 3.923 4.170 -0.000 0.000 0.237 30 I C 2.578 178.690 176.117 -0.008 0.000 1.059 30 I CA 1.819 63.115 61.300 -0.007 0.000 1.317 30 I CB -1.400 36.597 38.000 -0.006 0.000 1.037 30 I HN 0.436 nan 8.210 nan 0.000 0.398 31 E N 0.227 120.423 120.200 -0.007 0.000 2.130 31 E HA -0.280 4.070 4.350 -0.000 0.000 0.196 31 E C 2.320 178.915 176.600 -0.010 0.000 0.998 31 E CA 1.366 57.761 56.400 -0.008 0.000 0.806 31 E CB -0.230 29.466 29.700 -0.006 0.000 0.738 31 E HN 0.371 nan 8.360 nan 0.000 0.459 32 R N 0.886 121.380 120.500 -0.010 0.000 2.080 32 R HA -0.157 4.183 4.340 -0.000 0.000 0.236 32 R C 2.443 178.733 176.300 -0.016 0.000 1.137 32 R CA 1.266 57.359 56.100 -0.012 0.000 0.943 32 R CB -0.270 30.024 30.300 -0.010 0.000 0.846 32 R HN 0.140 nan 8.270 nan 0.000 0.431 33 L N 0.248 121.461 121.223 -0.017 0.000 2.042 33 L HA -0.188 4.152 4.340 -0.000 0.000 0.210 33 L C 2.726 179.582 176.870 -0.024 0.000 1.076 33 L CA 1.386 56.213 54.840 -0.022 0.000 0.749 33 L CB -0.631 41.417 42.059 -0.019 0.000 0.893 33 L HN 0.379 nan 8.230 nan 0.000 0.432 34 A N 1.088 123.898 122.820 -0.018 0.000 1.940 34 A HA -0.205 4.115 4.320 -0.000 0.000 0.219 34 A C 2.150 179.723 177.584 -0.018 0.000 1.176 34 A CA 1.834 53.861 52.037 -0.016 0.000 0.631 34 A CB -0.503 18.490 19.000 -0.011 0.000 0.814 34 A HN 0.605 nan 8.150 nan 0.000 0.446 35 R N -0.885 119.605 120.500 -0.017 0.000 2.466 35 R HA 0.358 4.698 4.340 -0.000 0.000 0.279 35 R C 0.417 176.704 176.300 -0.022 0.000 0.976 35 R CA 0.516 56.606 56.100 -0.017 0.000 1.081 35 R CB -0.148 30.145 30.300 -0.012 0.000 1.215 35 R HN 0.241 nan 8.270 nan 0.000 0.546 36 S N 0.201 115.882 115.700 -0.031 0.000 2.681 36 S HA 0.249 4.719 4.470 -0.000 0.000 0.299 36 S C -0.677 173.880 174.600 -0.072 0.000 1.113 36 S CA -0.696 57.477 58.200 -0.044 0.000 1.013 36 S CB 1.351 64.525 63.200 -0.043 0.000 1.076 36 S HN 0.229 nan 8.310 nan 0.000 0.534 37 Q N 2.268 122.008 119.800 -0.100 0.000 2.368 37 Q HA 0.441 4.781 4.340 -0.000 0.000 0.256 37 Q C -1.019 174.784 176.000 -0.329 0.000 0.980 37 Q CA 0.011 55.696 55.803 -0.197 0.000 0.887 37 Q CB 0.920 29.572 28.738 -0.144 0.000 1.221 37 Q HN 0.596 nan 8.270 nan 0.000 0.458 38 I N 3.106 123.455 120.570 -0.368 0.000 2.411 38 I HA 0.212 4.382 4.170 -0.000 0.000 0.284 38 I C 0.774 176.685 176.117 -0.343 0.000 1.012 38 I CA -0.624 60.490 61.300 -0.311 0.000 1.119 38 I CB 1.201 39.120 38.000 -0.136 0.000 1.261 38 I HN 0.536 nan 8.210 nan 0.000 0.448 39 H N 3.299 122.370 119.070 0.001 0.000 2.547 39 H HA 0.198 4.754 4.556 -0.000 0.000 0.272 39 H C 0.795 176.124 175.328 0.001 0.000 0.971 39 H CA 0.385 56.433 56.048 0.001 0.000 1.245 39 H CB 0.686 30.449 29.762 0.001 0.000 1.440 39 H HN 0.694 nan 8.280 nan 0.000 0.540 40 S N -1.075 114.674 115.700 0.081 0.000 2.694 40 S HA 0.228 4.698 4.470 -0.000 0.000 0.273 40 S C 0.613 175.229 174.600 0.025 0.000 1.180 40 S CA -0.712 57.519 58.200 0.051 0.000 0.864 40 S CB 0.372 63.606 63.200 0.058 0.000 1.198 40 S HN -0.045 nan 8.310 nan 0.000 0.499 41 I N 0.915 121.496 120.570 0.020 0.000 2.546 41 I HA -0.047 4.123 4.170 -0.000 0.000 0.255 41 I C 2.472 178.596 176.117 0.012 0.000 1.163 41 I CA 0.690 61.997 61.300 0.011 0.000 1.457 41 I CB -0.413 37.593 38.000 0.010 0.000 1.092 41 I HN 0.458 nan 8.210 nan 0.000 0.434 42 R N 1.038 121.549 120.500 0.018 0.000 2.062 42 R HA -0.126 4.214 4.340 -0.000 0.000 0.231 42 R C 1.797 178.108 176.300 0.018 0.000 1.136 42 R CA 1.386 57.497 56.100 0.018 0.000 0.948 42 R CB -0.978 29.336 30.300 0.022 0.000 0.845 42 R HN 0.189 nan 8.270 nan 0.000 0.430 43 D N 0.475 120.891 120.400 0.026 0.000 2.137 43 D HA -0.200 4.440 4.640 -0.000 0.000 0.189 43 D C 1.790 178.091 176.300 0.000 0.000 0.998 43 D CA 1.206 55.216 54.000 0.018 0.000 0.839 43 D CB -0.312 40.494 40.800 0.011 0.000 0.962 43 D HN 0.016 nan 8.370 nan 0.000 0.446 44 L N 0.397 121.617 121.223 -0.005 0.000 2.034 44 L HA -0.339 4.001 4.340 -0.000 0.000 0.217 44 L C 2.313 179.181 176.870 -0.004 0.000 1.077 44 L CA 1.779 56.614 54.840 -0.009 0.000 0.769 44 L CB -0.394 41.660 42.059 -0.008 0.000 0.890 44 L HN 0.255 nan 8.230 nan 0.000 0.435 45 Q N -0.953 118.847 119.800 0.001 0.000 2.084 45 Q HA -0.220 4.120 4.340 -0.000 0.000 0.202 45 Q C 2.231 178.232 176.000 0.002 0.000 0.978 45 Q CA 1.595 57.398 55.803 0.002 0.000 0.844 45 Q CB -0.051 28.690 28.738 0.004 0.000 0.898 45 Q HN 0.546 nan 8.270 nan 0.000 0.426 46 R N 0.270 120.773 120.500 0.004 0.000 2.081 46 R HA -0.109 4.231 4.340 -0.000 0.000 0.235 46 R C 2.354 178.654 176.300 0.001 0.000 1.131 46 R CA 0.973 57.075 56.100 0.005 0.000 0.960 46 R CB -0.468 29.838 30.300 0.009 0.000 0.856 46 R HN 0.248 nan 8.270 nan 0.000 0.436 47 L N 0.907 122.128 121.223 -0.003 0.000 2.017 47 L HA -0.162 4.178 4.340 -0.000 0.000 0.208 47 L C 2.170 179.036 176.870 -0.006 0.000 1.073 47 L CA 1.287 56.123 54.840 -0.007 0.000 0.745 47 L CB -0.231 41.819 42.059 -0.016 0.000 0.894 47 L HN 0.195 nan 8.230 nan 0.000 0.432 48 L N -0.661 120.559 121.223 -0.006 0.000 2.610 48 L HA 0.009 4.349 4.340 -0.000 0.000 0.232 48 L C -0.066 176.802 176.870 -0.002 0.000 1.149 48 L CA 0.001 54.838 54.840 -0.005 0.000 0.872 48 L CB -0.292 41.764 42.059 -0.005 0.000 0.992 48 L HN 0.260 nan 8.230 nan 0.000 0.447 49 E N 0.971 121.170 120.200 -0.001 0.000 2.484 49 E HA -0.185 4.165 4.350 -0.000 0.000 0.181 49 E C 0.007 176.607 176.600 0.000 0.000 1.458 49 E CA 0.343 56.743 56.400 -0.000 0.000 0.667 49 E CB -1.333 28.366 29.700 -0.000 0.000 1.125 49 E HN 0.202 nan 8.360 nan 0.000 0.384 88 I N 3.249 123.821 120.570 0.003 0.000 2.556 88 I HA 0.211 4.381 4.170 -0.000 0.000 0.284 88 I C 0.932 177.052 176.117 0.004 0.000 1.114 88 I CA 0.059 61.361 61.300 0.003 0.000 1.418 88 I CB 0.557 38.559 38.000 0.003 0.000 1.394 88 I HN 0.610 nan 8.210 nan 0.000 0.552 89 E N 6.065 126.267 120.200 0.004 0.000 2.508 89 E HA -0.108 4.242 4.350 -0.000 0.000 0.266 89 E C -0.168 176.436 176.600 0.006 0.000 1.010 89 E CA -0.047 56.356 56.400 0.005 0.000 0.955 89 E CB 0.487 30.190 29.700 0.005 0.000 0.946 89 E HN 0.630 nan 8.360 nan 0.000 0.454 90 E N 2.085 122.289 120.200 0.008 0.000 2.301 90 E HA 0.368 4.718 4.350 -0.000 0.000 0.275 90 E C -1.109 175.497 176.600 0.010 0.000 1.030 90 E CA -0.621 55.784 56.400 0.009 0.000 0.852 90 E CB 1.075 30.781 29.700 0.011 0.000 1.060 90 E HN 0.558 nan 8.360 nan 0.000 0.401 91 A N 3.588 126.413 122.820 0.009 0.000 2.488 91 A HA 0.280 4.600 4.320 -0.000 0.000 0.249 91 A C -0.334 177.258 177.584 0.013 0.000 1.083 91 A CA -0.483 51.560 52.037 0.010 0.000 0.768 91 A CB 0.396 19.401 19.000 0.008 0.000 1.017 91 A HN 0.439 nan 8.150 nan 0.000 0.496 92 V N 5.201 125.123 119.914 0.014 0.000 2.439 92 V HA 0.387 4.507 4.120 -0.000 0.000 0.282 92 V C -1.583 174.522 176.094 0.018 0.000 1.039 92 V CA -1.239 61.072 62.300 0.019 0.000 0.913 92 V CB 0.950 32.785 31.823 0.019 0.000 0.983 92 V HN 0.961 nan 8.190 nan 0.000 0.460 93 P HA 0.336 nan 4.420 nan 0.000 0.271 93 P C -0.583 176.727 177.300 0.017 0.000 1.216 93 P CA -0.201 62.908 63.100 0.016 0.000 0.776 93 P CB 1.205 32.913 31.700 0.013 0.000 0.881 94 A N 3.782 126.610 122.820 0.013 0.000 2.415 94 A HA 0.350 4.670 4.320 -0.000 0.000 0.309 94 A C 0.427 178.019 177.584 0.014 0.000 1.356 94 A CA -0.626 51.419 52.037 0.013 0.000 0.998 94 A CB -0.334 18.672 19.000 0.011 0.000 1.145 94 A HN 0.418 nan 8.150 nan 0.000 0.545 95 V N 2.241 122.165 119.914 0.017 0.000 2.872 95 V HA -0.022 4.098 4.120 -0.000 0.000 0.307 95 V C 1.183 177.287 176.094 0.016 0.000 1.072 95 V CA -0.462 61.848 62.300 0.017 0.000 1.148 95 V CB 0.860 32.697 31.823 0.023 0.000 0.954 95 V HN 0.951 nan 8.190 nan 0.000 0.490 96 c N 7.419 126.028 118.600 0.015 0.000 2.648 96 c HA 0.554 5.124 4.570 -0.000 0.000 0.415 96 c C 0.295 174.397 174.090 0.021 0.000 1.366 96 c CA -0.126 56.214 56.329 0.018 0.000 1.756 96 c CB -2.002 40.516 42.510 0.014 0.000 2.549 96 c HN 1.143 nan 8.230 nan 0.000 0.597 97 K N 2.857 123.273 120.400 0.027 0.000 3.727 97 K HA 0.187 4.507 4.320 -0.000 0.000 0.423 97 K C -1.057 175.564 176.600 0.034 0.000 1.036 97 K CA -0.770 55.534 56.287 0.029 0.000 0.806 97 K CB -0.044 32.469 32.500 0.021 0.000 1.515 97 K HN 0.289 nan 8.250 nan 0.000 0.545 98 T N 1.612 116.184 114.554 0.031 0.000 2.752 98 T HA 0.319 4.669 4.350 -0.000 0.000 0.295 98 T C -0.749 173.957 174.700 0.009 0.000 0.923 98 T CA -0.183 61.932 62.100 0.025 0.000 1.112 98 T CB -0.126 68.757 68.868 0.026 0.000 0.884 98 T HN 0.292 nan 8.240 nan 0.000 0.525 99 R N 1.549 122.047 120.500 -0.003 0.000 2.771 99 R HA 0.473 4.813 4.340 -0.000 0.000 0.274 99 R C -0.142 176.144 176.300 -0.023 0.000 0.987 99 R CA -0.933 55.162 56.100 -0.008 0.000 0.908 99 R CB 1.657 31.955 30.300 -0.004 0.000 1.213 99 R HN 0.599 nan 8.270 nan 0.000 0.468 100 T N -0.124 114.418 114.554 -0.020 0.000 2.832 100 T HA 0.433 4.783 4.350 -0.000 0.000 0.296 100 T C 0.305 174.991 174.700 -0.023 0.000 0.968 100 T CA -0.484 61.600 62.100 -0.027 0.000 1.107 100 T CB 0.562 69.418 68.868 -0.019 0.000 0.916 100 T HN 0.393 nan 8.240 nan 0.000 0.517 101 V N 2.346 122.243 119.914 -0.029 0.000 3.155 101 V HA 0.711 4.831 4.120 -0.000 0.000 0.313 101 V C -0.607 175.489 176.094 0.004 0.000 1.162 101 V CA -1.433 60.859 62.300 -0.014 0.000 1.048 101 V CB 1.704 33.516 31.823 -0.019 0.000 1.092 101 V HN 0.772 nan 8.190 nan 0.000 0.447 102 I N 1.828 122.408 120.570 0.017 0.000 2.353 102 I HA 0.416 4.586 4.170 -0.000 0.000 0.293 102 I C -0.888 175.279 176.117 0.082 0.000 0.992 102 I CA -0.301 61.018 61.300 0.031 0.000 1.268 102 I CB 1.003 39.005 38.000 0.002 0.000 1.387 102 I HN 0.889 nan 8.210 nan 0.000 0.478 103 Y N 5.833 126.100 120.300 -0.056 0.000 2.328 103 Y HA 0.352 4.902 4.550 -0.000 0.000 0.336 103 Y C 0.038 175.908 175.900 -0.051 0.000 0.960 103 Y CA -0.630 57.439 58.100 -0.051 0.000 1.134 103 Y CB 1.101 39.528 38.460 -0.055 0.000 1.166 103 Y HN 0.544 nan 8.280 nan 0.000 0.464 104 E N 6.586 126.534 120.200 -0.421 0.000 2.229 104 E HA 0.211 4.561 4.350 -0.000 0.000 0.283 104 E C -0.459 175.810 176.600 -0.552 0.000 1.030 104 E CA -0.713 55.478 56.400 -0.347 0.000 0.836 104 E CB 1.084 30.637 29.700 -0.246 0.000 1.068 104 E HN 0.526 nan 8.360 nan 0.000 0.401 105 I N 4.981 125.383 120.570 -0.280 0.000 2.752 105 I HA 0.005 4.175 4.170 -0.000 0.000 0.286 105 I C -2.006 174.010 176.117 -0.167 0.000 1.180 105 I CA -1.923 59.274 61.300 -0.172 0.000 1.404 105 I CB -0.910 37.074 38.000 -0.026 0.000 1.389 105 I HN 0.178 nan 8.210 nan 0.000 0.549 106 P HA 0.167 nan 4.420 nan 0.000 0.267 106 P C 0.857 178.166 177.300 0.015 0.000 1.205 106 P CA -0.207 62.841 63.100 -0.087 0.000 0.765 106 P CB 0.591 32.267 31.700 -0.041 0.000 0.828 107 R N 1.809 122.333 120.500 0.041 0.000 2.120 107 R HA -0.120 4.220 4.340 -0.000 0.000 0.234 107 R C 2.001 178.413 176.300 0.186 0.000 1.123 107 R CA 1.965 58.161 56.100 0.160 0.000 0.975 107 R CB -0.303 30.053 30.300 0.094 0.000 0.866 107 R HN 0.611 nan 8.270 nan 0.000 0.446 108 S N -0.184 115.574 115.700 0.097 0.000 2.428 108 S HA -0.118 4.352 4.470 -0.000 0.000 0.230 108 S C 1.736 176.369 174.600 0.055 0.000 1.014 108 S CA 0.561 58.807 58.200 0.077 0.000 0.957 108 S CB -0.008 63.221 63.200 0.049 0.000 0.784 108 S HN 0.333 nan 8.310 nan 0.000 0.499 109 Q N 0.244 120.076 119.800 0.053 0.000 2.436 109 Q HA 0.055 4.395 4.340 -0.000 0.000 0.209 109 Q C 1.626 177.638 176.000 0.020 0.000 0.965 109 Q CA 0.833 56.662 55.803 0.042 0.000 0.910 109 Q CB 0.002 28.778 28.738 0.064 0.000 0.980 109 Q HN 0.573 nan 8.270 nan 0.000 0.491 110 V N -0.537 119.383 119.914 0.010 0.000 2.599 110 V HA 0.014 4.134 4.120 -0.000 0.000 0.237 110 V C 0.155 176.163 176.094 -0.143 0.000 1.081 110 V CA 0.923 63.182 62.300 -0.069 0.000 1.107 110 V CB 0.470 32.233 31.823 -0.101 0.000 0.808 110 V HN 0.197 nan 8.190 nan 0.000 0.486 111 D N -0.084 120.219 120.400 -0.162 0.000 2.319 111 D HA 0.257 4.897 4.640 -0.000 0.000 0.237 111 D C -2.244 174.074 176.300 0.031 0.000 1.353 111 D CA -1.119 52.790 54.000 -0.152 0.000 0.992 111 D CB 1.860 42.428 40.800 -0.388 0.000 1.368 111 D HN 0.085 nan 8.370 nan 0.000 0.564 112 P HA -0.045 nan 4.420 nan 0.000 0.239 112 P C 0.719 178.073 177.300 0.090 0.000 1.184 112 P CA 0.409 63.556 63.100 0.080 0.000 0.760 112 P CB 0.551 32.278 31.700 0.044 0.000 0.884 113 T N -0.122 114.485 114.554 0.090 0.000 3.053 113 T HA -0.004 4.346 4.350 -0.000 0.000 0.223 113 T C 0.983 175.765 174.700 0.136 0.000 1.015 113 T CA 0.678 62.831 62.100 0.087 0.000 1.655 113 T CB -0.750 68.148 68.868 0.051 0.000 1.279 113 T HN 0.208 nan 8.240 nan 0.000 0.431 114 S N 0.408 116.218 115.700 0.183 0.000 2.593 114 S HA 0.451 4.921 4.470 -0.000 0.000 0.269 114 S C 0.887 175.640 174.600 0.255 0.000 1.334 114 S CA -0.190 58.137 58.200 0.212 0.000 1.015 114 S CB 0.942 64.276 63.200 0.223 0.000 0.912 114 S HN 0.525 nan 8.310 nan 0.000 0.541 115 A N 2.505 125.379 122.820 0.090 0.000 2.288 115 A HA 0.320 4.640 4.320 -0.000 0.000 0.216 115 A C 0.903 178.398 177.584 -0.149 0.000 1.199 115 A CA -0.278 51.713 52.037 -0.077 0.000 0.891 115 A CB -0.419 18.546 19.000 -0.058 0.000 0.923 115 A HN 0.907 nan 8.150 nan 0.000 0.500 116 N N 0.730 119.432 118.700 0.003 0.000 3.250 116 N HA 0.391 5.131 4.740 -0.000 0.000 0.307 116 N C -1.030 174.550 175.510 0.118 0.000 1.355 116 N CA -0.213 52.845 53.050 0.013 0.000 1.192 116 N CB 0.017 38.533 38.487 0.048 0.000 1.478 116 N HN 0.564 nan 8.380 nan 0.000 0.543 117 F N -1.275 118.692 119.950 0.029 0.000 2.626 117 F HA 0.615 5.142 4.527 -0.000 0.000 0.311 117 F C -1.665 174.162 175.800 0.044 0.000 1.088 117 F CA -1.324 56.704 58.000 0.047 0.000 0.949 117 F CB 1.123 40.153 39.000 0.050 0.000 1.322 117 F HN -0.209 nan 8.300 nan 0.000 0.461 118 L N 4.117 125.544 121.223 0.341 0.000 2.342 118 L HA 0.686 5.026 4.340 -0.000 0.000 0.271 118 L C -0.991 176.104 176.870 0.375 0.000 1.008 118 L CA -1.292 53.684 54.840 0.227 0.000 0.818 118 L CB 1.801 43.956 42.059 0.159 0.000 1.296 118 L HN 0.750 nan 8.230 nan 0.000 0.427 119 I N 0.438 121.184 120.570 0.293 0.000 2.493 119 I HA 0.526 4.696 4.170 -0.000 0.000 0.298 119 I C -1.540 174.725 176.117 0.246 0.000 0.998 119 I CA -0.864 60.598 61.300 0.269 0.000 1.137 119 I CB 1.122 39.252 38.000 0.216 0.000 1.310 119 I HN 0.830 nan 8.210 nan 0.000 0.445 120 W N 7.956 129.304 121.300 0.080 0.000 3.211 120 W HA 0.632 5.292 4.660 -0.000 0.000 0.335 120 W C -2.820 173.729 176.519 0.049 0.000 1.113 120 W CA -1.266 56.113 57.345 0.057 0.000 1.235 120 W CB 2.217 31.709 29.460 0.052 0.000 1.365 120 W HN 0.416 nan 8.180 nan 0.000 0.476 121 P HA 0.210 nan 4.420 nan 0.000 0.278 121 P C -2.126 174.858 177.300 -0.526 0.000 1.238 121 P CA -0.967 61.292 63.100 -1.401 0.000 0.794 121 P CB 1.805 32.660 31.700 -1.408 0.000 0.955 122 P HA 0.025 nan 4.420 nan 0.000 0.229 122 P C -0.207 177.000 177.300 -0.155 0.000 1.160 122 P CA 0.557 63.558 63.100 -0.165 0.000 0.777 122 P CB 0.283 31.930 31.700 -0.090 0.000 0.814 123 C N -0.355 118.833 119.300 -0.187 0.000 3.086 123 C HA 0.657 5.117 4.460 -0.000 0.000 0.311 123 C C -0.179 174.746 174.990 -0.108 0.000 1.260 123 C CA -0.770 58.177 59.018 -0.117 0.000 1.426 123 C CB 1.880 29.566 27.740 -0.090 0.000 1.826 123 C HN 0.150 nan 8.230 nan 0.000 0.474 124 V N -1.460 118.440 119.914 -0.024 0.000 3.078 124 V HA 0.672 4.792 4.120 -0.000 0.000 0.311 124 V C -0.834 175.268 176.094 0.013 0.000 1.138 124 V CA -0.656 61.631 62.300 -0.022 0.000 1.007 124 V CB 1.682 33.499 31.823 -0.010 0.000 1.045 124 V HN 0.890 nan 8.190 nan 0.000 0.432 125 E N 1.198 121.391 120.200 -0.011 0.000 2.331 125 E HA 0.609 4.959 4.350 -0.000 0.000 0.272 125 E C -0.635 175.948 176.600 -0.028 0.000 1.036 125 E CA -0.431 55.961 56.400 -0.012 0.000 0.864 125 E CB 1.909 31.599 29.700 -0.017 0.000 1.035 125 E HN 0.950 nan 8.360 nan 0.000 0.408 126 V N -0.519 119.369 119.914 -0.044 0.000 3.087 126 V HA 0.471 4.591 4.120 -0.000 0.000 0.306 126 V C -0.814 175.223 176.094 -0.095 0.000 1.187 126 V CA -1.296 60.949 62.300 -0.092 0.000 0.999 126 V CB 2.096 33.822 31.823 -0.163 0.000 1.049 126 V HN 0.425 nan 8.190 nan 0.000 0.431 127 K N 2.776 123.114 120.400 -0.104 0.000 2.172 127 K HA 0.685 5.005 4.320 -0.000 0.000 0.276 127 K C -0.780 175.700 176.600 -0.200 0.000 1.013 127 K CA -0.580 55.649 56.287 -0.096 0.000 0.913 127 K CB 1.548 34.021 32.500 -0.045 0.000 1.055 127 K HN 0.659 nan 8.250 nan 0.000 0.461 128 R N 0.506 120.891 120.500 -0.193 0.000 2.799 128 R HA 0.345 4.685 4.340 -0.000 0.000 0.270 128 R C -0.848 175.423 176.300 -0.048 0.000 1.010 128 R CA -0.709 55.176 56.100 -0.357 0.000 0.916 128 R CB 1.109 31.194 30.300 -0.359 0.000 1.228 128 R HN 0.625 nan 8.270 nan 0.000 0.469 129 c N 2.054 120.770 118.600 0.194 0.000 2.482 129 c HA 0.530 5.100 4.570 -0.000 0.000 0.378 129 c C 0.915 175.059 174.090 0.090 0.000 1.284 129 c CA -0.101 56.331 56.329 0.171 0.000 1.826 129 c CB -0.421 42.217 42.510 0.214 0.000 2.473 129 c HN 0.730 nan 8.230 nan 0.000 0.562 130 T N 0.715 115.298 114.554 0.048 0.000 2.865 130 T HA 0.921 5.271 4.350 -0.000 0.000 0.294 130 T C -0.166 174.549 174.700 0.026 0.000 1.119 130 T CA 0.260 62.378 62.100 0.030 0.000 1.007 130 T CB 1.778 70.654 68.868 0.014 0.000 1.225 130 T HN 1.917 nan 8.240 nan 0.000 0.515 131 G N -0.737 108.075 108.800 0.020 0.000 2.434 131 G HA2 0.273 4.233 3.960 -0.000 0.000 0.671 131 G HA3 0.273 4.233 3.960 -0.000 0.000 0.671 131 G C -0.687 174.222 174.900 0.015 0.000 1.280 131 G CA -0.461 44.649 45.100 0.016 0.000 0.975 131 G HN 1.299 nan 8.290 nan 0.000 0.510 132 C N -1.385 117.922 119.300 0.011 0.000 3.213 132 C HA 0.854 5.314 4.460 -0.000 0.000 0.319 132 C C 0.679 175.671 174.990 0.004 0.000 1.386 132 C CA -0.334 58.688 59.018 0.008 0.000 1.494 132 C CB 1.231 28.974 27.740 0.006 0.000 1.905 132 C HN 1.100 nan 8.230 nan 0.000 0.456 133 c N 1.379 119.980 118.600 0.001 0.000 2.407 133 c HA 0.339 4.909 4.570 -0.000 0.000 0.366 133 c C 1.796 175.882 174.090 -0.008 0.000 1.213 133 c CA -0.561 55.765 56.329 -0.004 0.000 2.011 133 c CB 0.679 43.187 42.510 -0.004 0.000 2.306 133 c HN 0.921 nan 8.230 nan 0.000 0.527 134 N N 1.017 119.708 118.700 -0.015 0.000 2.137 134 N HA -0.115 4.625 4.740 -0.000 0.000 0.190 134 N C 0.750 176.253 175.510 -0.012 0.000 1.017 134 N CA 1.698 54.738 53.050 -0.018 0.000 0.859 134 N CB -0.406 38.065 38.487 -0.027 0.000 1.002 134 N HN 0.913 nan 8.380 nan 0.000 0.428 135 T N -3.951 110.597 114.554 -0.010 0.000 2.932 135 T HA 0.323 4.673 4.350 -0.000 0.000 0.289 135 T C 0.828 175.526 174.700 -0.004 0.000 1.039 135 T CA -0.774 61.322 62.100 -0.007 0.000 1.024 135 T CB 2.341 71.205 68.868 -0.007 0.000 1.090 135 T HN -0.123 nan 8.240 nan 0.000 0.496 136 S N 0.522 116.221 115.700 -0.002 0.000 2.507 136 S HA -0.082 4.388 4.470 -0.000 0.000 0.235 136 S C 1.935 176.535 174.600 -0.000 0.000 0.988 136 S CA 1.150 59.350 58.200 -0.000 0.000 0.944 136 S CB -0.862 62.338 63.200 0.000 0.000 0.762 136 S HN 0.875 nan 8.310 nan 0.000 0.526 137 S N -0.224 115.475 115.700 -0.002 0.000 2.562 137 S HA 0.202 4.672 4.470 -0.000 0.000 0.221 137 S C 0.316 174.915 174.600 -0.002 0.000 0.975 137 S CA -0.262 57.937 58.200 -0.002 0.000 0.918 137 S CB 0.083 63.281 63.200 -0.003 0.000 0.772 137 S HN 0.172 nan 8.310 nan 0.000 0.531 138 V N 1.806 121.719 119.914 -0.002 0.000 2.531 138 V HA 0.560 4.679 4.120 -0.000 0.000 0.301 138 V C -0.893 175.201 176.094 -0.000 0.000 1.034 138 V CA -0.871 61.427 62.300 -0.002 0.000 0.865 138 V CB 1.933 33.753 31.823 -0.005 0.000 0.995 138 V HN 0.106 nan 8.190 nan 0.000 0.424 139 K N 2.013 122.414 120.400 0.001 0.000 2.123 139 K HA 0.512 4.832 4.320 -0.000 0.000 0.259 139 K C -0.421 176.182 176.600 0.005 0.000 0.960 139 K CA -0.400 55.890 56.287 0.005 0.000 0.872 139 K CB 1.509 34.013 32.500 0.007 0.000 1.079 139 K HN 0.730 nan 8.250 nan 0.000 0.440 140 c N 3.996 122.603 118.600 0.012 0.000 2.520 140 c HA 0.185 4.755 4.570 -0.000 0.000 0.369 140 c C -0.652 173.449 174.090 0.017 0.000 1.244 140 c CA -0.161 56.177 56.329 0.016 0.000 1.677 140 c CB -1.411 41.114 42.510 0.025 0.000 2.324 140 c HN 0.497 nan 8.230 nan 0.000 0.557 141 Q N 7.086 126.885 119.800 -0.001 0.000 2.351 141 Q HA 0.597 4.937 4.340 -0.000 0.000 0.273 141 Q C -2.547 173.417 176.000 -0.059 0.000 1.077 141 Q CA -1.809 53.977 55.803 -0.028 0.000 0.843 141 Q CB 2.187 30.905 28.738 -0.033 0.000 1.367 141 Q HN 0.555 nan 8.270 nan 0.000 0.449 142 P HA 0.148 nan 4.420 nan 0.000 0.290 142 P C -0.120 177.090 177.300 -0.150 0.000 1.275 142 P CA -0.307 62.665 63.100 -0.213 0.000 0.841 142 P CB 1.206 32.519 31.700 -0.644 0.000 1.042 143 S N 1.584 117.226 115.700 -0.097 0.000 2.559 143 S HA 0.276 4.745 4.470 -0.000 0.000 0.226 143 S C 0.616 175.180 174.600 -0.059 0.000 1.000 143 S CA -0.334 57.827 58.200 -0.065 0.000 0.948 143 S CB 0.132 63.309 63.200 -0.038 0.000 0.870 143 S HN 0.419 nan 8.310 nan 0.000 0.497 144 R N 1.017 121.474 120.500 -0.072 0.000 2.518 144 R HA 0.519 4.859 4.340 -0.000 0.000 0.287 144 R C -1.703 174.564 176.300 -0.055 0.000 1.135 144 R CA -0.348 55.723 56.100 -0.048 0.000 0.967 144 R CB 2.364 32.648 30.300 -0.025 0.000 1.212 144 R HN 0.259 nan 8.270 nan 0.000 0.422 145 V N 0.903 120.782 119.914 -0.057 0.000 2.864 145 V HA 0.647 4.767 4.120 -0.000 0.000 0.314 145 V C -1.432 174.638 176.094 -0.039 0.000 1.073 145 V CA -0.591 61.671 62.300 -0.064 0.000 0.956 145 V CB 1.996 33.729 31.823 -0.151 0.000 1.023 145 V HN 0.851 nan 8.190 nan 0.000 0.435 146 H N 2.770 121.718 119.070 -0.203 0.000 2.529 146 H HA 0.703 5.259 4.556 -0.000 0.000 0.348 146 H C -1.196 173.950 175.328 -0.303 0.000 1.079 146 H CA -0.403 55.540 56.048 -0.175 0.000 1.198 146 H CB 1.313 31.024 29.762 -0.085 0.000 1.521 146 H HN 0.969 nan 8.280 nan 0.000 0.514 147 H N 3.372 122.277 119.070 -0.276 0.000 2.529 147 H HA 0.625 5.181 4.556 -0.000 0.000 0.348 147 H C -0.047 174.983 175.328 -0.496 0.000 1.152 147 H CA -0.803 55.060 56.048 -0.310 0.000 1.202 147 H CB 1.366 31.053 29.762 -0.124 0.000 1.562 147 H HN 0.766 nan 8.280 nan 0.000 0.515 148 R N 0.422 120.765 120.500 -0.262 0.000 2.728 148 R HA 0.598 4.938 4.340 -0.000 0.000 0.274 148 R C -1.639 174.603 176.300 -0.097 0.000 1.030 148 R CA -0.932 55.045 56.100 -0.205 0.000 0.876 148 R CB 1.147 31.267 30.300 -0.299 0.000 1.259 148 R HN 0.494 nan 8.270 nan 0.000 0.468 149 S N 0.124 115.796 115.700 -0.046 0.000 2.638 149 S HA 0.767 5.237 4.470 -0.000 0.000 0.298 149 S C -0.610 173.982 174.600 -0.013 0.000 1.111 149 S CA -0.349 57.837 58.200 -0.023 0.000 1.027 149 S CB 1.817 65.012 63.200 -0.008 0.000 1.064 149 S HN 0.686 nan 8.310 nan 0.000 0.525 150 V N -0.396 119.516 119.914 -0.004 0.000 3.120 150 V HA 0.726 4.846 4.120 -0.000 0.000 0.303 150 V C -1.349 174.754 176.094 0.016 0.000 1.238 150 V CA -1.390 60.913 62.300 0.005 0.000 1.008 150 V CB 1.757 33.579 31.823 -0.002 0.000 1.064 150 V HN 0.936 nan 8.190 nan 0.000 0.434 151 K N 2.313 122.728 120.400 0.026 0.000 2.123 151 K HA 0.903 5.223 4.320 -0.000 0.000 0.259 151 K C -0.497 176.133 176.600 0.049 0.000 0.960 151 K CA -0.601 55.707 56.287 0.035 0.000 0.872 151 K CB 2.180 34.703 32.500 0.038 0.000 1.079 151 K HN 1.433 nan 8.250 nan 0.000 0.440 152 V N -2.035 117.912 119.914 0.055 0.000 3.126 152 V HA 0.856 4.976 4.120 -0.000 0.000 0.314 152 V C -0.834 175.328 176.094 0.113 0.000 1.138 152 V CA -1.112 61.236 62.300 0.079 0.000 1.034 152 V CB 1.571 33.422 31.823 0.046 0.000 1.075 152 V HN 0.989 nan 8.190 nan 0.000 0.442 153 A N 1.940 124.872 122.820 0.187 0.000 2.274 153 A HA 0.679 4.999 4.320 -0.000 0.000 0.309 153 A C -0.111 177.568 177.584 0.159 0.000 1.226 153 A CA -0.596 51.548 52.037 0.179 0.000 0.853 153 A CB 0.624 19.772 19.000 0.246 0.000 1.146 153 A HN 0.976 nan 8.150 nan 0.000 0.518 154 K N 3.121 123.573 120.400 0.087 0.000 2.263 154 K HA 0.543 4.863 4.320 -0.000 0.000 0.272 154 K C -1.538 175.122 176.600 0.101 0.000 1.033 154 K CA -0.300 56.020 56.287 0.056 0.000 0.884 154 K CB 0.977 33.408 32.500 -0.116 0.000 1.107 154 K HN 0.412 nan 8.250 nan 0.000 0.460 155 V N 5.533 125.566 119.914 0.199 0.000 2.409 155 V HA 0.303 4.423 4.120 -0.000 0.000 0.291 155 V C -0.347 175.911 176.094 0.273 0.000 1.020 155 V CA -0.596 61.828 62.300 0.206 0.000 0.848 155 V CB 1.200 33.151 31.823 0.212 0.000 0.990 155 V HN 0.946 nan 8.190 nan 0.000 0.430 156 E N 3.719 124.070 120.200 0.251 0.000 0.000 156 E HA 0.638 4.988 4.350 -0.000 0.000 0.000 156 E C -1.860 174.975 176.600 0.391 0.000 0.000 156 E CA -1.010 55.569 56.400 0.298 0.000 0.000 156 E CB 2.276 32.105 29.700 0.214 0.000 0.000 156 E HN 0.377 nan 8.360 nan 0.000 0.000 157 Y N 0.349 120.682 120.300 0.055 0.000 2.628 157 Y HA 0.257 4.807 4.550 -0.000 0.000 0.354 157 Y C -0.831 175.087 175.900 0.028 0.000 1.061 157 Y CA -0.791 57.330 58.100 0.035 0.000 1.251 157 Y CB 1.876 40.354 38.460 0.030 0.000 1.098 157 Y HN 0.383 nan 8.280 nan 0.000 0.626 158 V N 5.089 125.059 119.914 0.094 0.000 2.427 158 V HA 0.469 4.589 4.120 -0.000 0.000 0.268 158 V C 0.303 176.424 176.094 0.046 0.000 1.046 158 V CA -0.168 62.172 62.300 0.067 0.000 0.970 158 V CB 0.536 32.378 31.823 0.032 0.000 1.001 158 V HN 0.744 nan 8.190 nan 0.000 0.476 159 R N 4.610 125.154 120.500 0.073 0.000 3.157 159 R HA -0.148 4.192 4.340 -0.000 0.000 0.259 159 R C 0.703 177.053 176.300 0.083 0.000 1.018 159 R CA 0.872 57.008 56.100 0.060 0.000 0.678 159 R CB -2.179 28.133 30.300 0.020 0.000 1.225 159 R HN 0.977 nan 8.270 nan 0.000 0.408 160 K N -1.228 119.295 120.400 0.206 0.000 3.290 160 K HA -0.255 4.065 4.320 -0.000 0.000 0.309 160 K C -0.439 176.242 176.600 0.136 0.000 1.207 160 K CA 2.204 58.679 56.287 0.314 0.000 0.939 160 K CB -0.447 32.150 32.500 0.162 0.000 1.230 160 K HN 0.447 nan 8.250 nan 0.000 0.428 161 K N 0.684 120.995 120.400 -0.148 0.000 2.263 161 K HA 0.307 4.627 4.320 -0.000 0.000 0.272 161 K C -2.619 173.469 176.600 -0.852 0.000 1.033 161 K CA -2.391 53.687 56.287 -0.348 0.000 0.884 161 K CB 1.182 33.574 32.500 -0.180 0.000 1.107 161 K HN -0.157 nan 8.250 nan 0.000 0.460 162 P HA -0.017 nan 4.420 nan 0.000 0.262 162 P C -0.422 176.595 177.300 -0.471 0.000 1.182 162 P CA 0.324 62.746 63.100 -1.129 0.000 0.761 162 P CB 0.498 31.939 31.700 -0.431 0.000 0.795 163 K N 3.457 123.692 120.400 -0.275 0.000 2.318 163 K HA 0.748 5.068 4.320 -0.000 0.000 0.249 163 K C -1.564 175.028 176.600 -0.013 0.000 0.942 163 K CA -0.894 55.332 56.287 -0.101 0.000 0.808 163 K CB 1.155 33.627 32.500 -0.046 0.000 1.189 163 K HN 0.406 nan 8.250 nan 0.000 0.428 164 L N 3.023 124.239 121.223 -0.010 0.000 2.545 164 L HA 0.508 4.848 4.340 -0.000 0.000 0.258 164 L C -2.126 174.748 176.870 0.006 0.000 0.942 164 L CA -0.508 54.343 54.840 0.018 0.000 0.855 164 L CB 1.899 43.971 42.059 0.021 0.000 1.374 164 L HN 0.791 nan 8.230 nan 0.000 0.411 165 K N 2.396 122.803 120.400 0.011 0.000 2.525 165 K HA 0.468 4.787 4.320 -0.000 0.000 0.254 165 K C -1.479 175.128 176.600 0.011 0.000 0.934 165 K CA -0.848 55.440 56.287 0.000 0.000 0.802 165 K CB 2.135 34.623 32.500 -0.020 0.000 1.295 165 K HN 0.428 nan 8.250 nan 0.000 0.433 166 E N 2.305 122.515 120.200 0.016 0.000 2.166 166 E HA 0.131 4.481 4.350 -0.000 0.000 0.279 166 E C -0.532 176.075 176.600 0.011 0.000 1.095 166 E CA -0.543 55.874 56.400 0.028 0.000 0.888 166 E CB 1.215 30.934 29.700 0.032 0.000 1.041 166 E HN 0.249 nan 8.360 nan 0.000 0.414 167 V N 3.638 123.557 119.914 0.008 0.000 2.532 167 V HA 0.114 4.234 4.120 -0.000 0.000 0.295 167 V C 0.154 176.252 176.094 0.006 0.000 1.041 167 V CA -0.681 61.614 62.300 -0.008 0.000 0.926 167 V CB 1.618 33.421 31.823 -0.033 0.000 0.992 167 V HN 0.652 nan 8.190 nan 0.000 0.457 168 Q N 2.699 122.501 119.800 0.002 0.000 2.279 168 Q HA 0.589 4.929 4.340 -0.000 0.000 0.256 168 Q C -1.354 174.652 176.000 0.011 0.000 0.937 168 Q CA -0.214 55.594 55.803 0.008 0.000 0.933 168 Q CB 1.660 30.401 28.738 0.004 0.000 1.189 168 Q HN 0.604 nan 8.270 nan 0.000 0.417 169 V N 4.459 124.384 119.914 0.018 0.000 2.769 169 V HA 0.506 4.626 4.120 -0.000 0.000 0.312 169 V C -0.360 175.747 176.094 0.020 0.000 1.061 169 V CA -0.818 61.501 62.300 0.032 0.000 0.931 169 V CB 2.135 33.992 31.823 0.057 0.000 1.010 169 V HN 0.811 nan 8.190 nan 0.000 0.433 170 R N 3.424 123.939 120.500 0.025 0.000 2.428 170 R HA 0.722 5.062 4.340 -0.000 0.000 0.294 170 R C -1.316 174.960 176.300 -0.041 0.000 1.000 170 R CA -0.528 55.570 56.100 -0.003 0.000 0.960 170 R CB 1.247 31.548 30.300 0.001 0.000 1.076 170 R HN 0.507 nan 8.270 nan 0.000 0.475 171 L N 1.589 122.748 121.223 -0.106 0.000 2.381 171 L HA 0.440 4.780 4.340 -0.000 0.000 0.268 171 L C -0.345 176.387 176.870 -0.230 0.000 0.997 171 L CA -0.718 53.969 54.840 -0.255 0.000 0.818 171 L CB 2.315 44.234 42.059 -0.233 0.000 1.310 171 L HN 0.589 nan 8.230 nan 0.000 0.416 172 E N 2.554 122.566 120.200 -0.315 0.000 2.183 172 E HA 0.446 4.796 4.350 -0.000 0.000 0.271 172 E C -1.313 175.125 176.600 -0.269 0.000 0.919 172 E CA -0.457 55.785 56.400 -0.264 0.000 0.781 172 E CB 1.660 31.282 29.700 -0.131 0.000 1.140 172 E HN 0.546 nan 8.360 nan 0.000 0.402 173 E N 2.547 122.629 120.200 -0.197 0.000 2.340 173 E HA 0.287 4.637 4.350 -0.000 0.000 0.273 173 E C -1.161 175.494 176.600 0.092 0.000 0.891 173 E CA -0.749 55.583 56.400 -0.113 0.000 0.757 173 E CB 1.904 31.567 29.700 -0.062 0.000 1.231 173 E HN 0.577 nan 8.360 nan 0.000 0.439 174 H N 1.517 120.545 119.070 -0.070 0.000 2.479 174 H HA 0.346 4.902 4.556 0.000 0.000 0.335 174 H C 0.701 176.011 175.328 -0.030 0.000 1.142 174 H CA -0.600 55.417 56.048 -0.051 0.000 1.234 174 H CB 1.719 31.456 29.762 -0.040 0.000 1.503 174 H HN 0.292 nan 8.280 nan 0.000 0.510 175 L N 0.379 121.657 121.223 0.092 0.000 2.685 175 L HA 0.283 4.623 4.340 -0.000 0.000 0.235 175 L C 0.178 177.063 176.870 0.025 0.000 1.070 175 L CA 0.509 55.373 54.840 0.039 0.000 0.888 175 L CB 0.547 42.611 42.059 0.009 0.000 1.203 175 L HN 0.570 nan 8.230 nan 0.000 0.499 176 E N -0.771 119.440 120.200 0.018 0.000 2.383 176 E HA 0.518 4.868 4.350 -0.000 0.000 0.275 176 E C -1.652 174.946 176.600 -0.004 0.000 0.918 176 E CA -0.591 55.812 56.400 0.004 0.000 0.764 176 E CB 3.013 32.707 29.700 -0.009 0.000 1.252 176 E HN -0.000 nan 8.360 nan 0.000 0.449 177 c N 1.082 119.683 118.600 0.003 0.000 3.080 177 c HA 1.008 5.578 4.570 -0.000 0.000 0.307 177 c C -0.632 173.456 174.090 -0.004 0.000 1.311 177 c CA -0.569 55.759 56.329 -0.000 0.000 1.533 177 c CB 1.249 43.775 42.510 0.026 0.000 1.970 177 c HN 0.843 nan 8.230 nan 0.000 0.467 178 A N -0.222 122.593 122.820 -0.007 0.000 2.612 178 A HA 0.712 5.032 4.320 -0.000 0.000 0.293 178 A C -1.464 176.117 177.584 -0.005 0.000 1.075 178 A CA -0.294 51.739 52.037 -0.006 0.000 0.680 178 A CB 0.545 19.538 19.000 -0.011 0.000 1.279 178 A HN 0.917 nan 8.150 nan 0.000 0.411 179 c N 2.168 120.766 118.600 -0.004 0.000 2.200 179 c HA 0.698 5.268 4.570 -0.000 0.000 0.328 179 c C 0.819 174.906 174.090 -0.006 0.000 1.148 179 c CA 0.241 56.567 56.329 -0.004 0.000 1.624 179 c CB -1.021 41.486 42.510 -0.004 0.000 2.167 179 c HN 1.020 nan 8.230 nan 0.000 0.484 180 A N 3.166 125.982 122.820 -0.007 0.000 2.330 180 A HA 0.667 4.987 4.320 -0.000 0.000 0.313 180 A C -0.001 177.580 177.584 -0.006 0.000 1.124 180 A CA -0.192 51.840 52.037 -0.008 0.000 0.774 180 A CB 0.862 19.856 19.000 -0.011 0.000 1.198 180 A HN 0.666 nan 8.150 nan 0.000 0.465 181 T N 1.844 116.395 114.554 -0.005 0.000 2.851 181 T HA 0.621 4.971 4.350 -0.000 0.000 0.298 181 T C 0.321 175.019 174.700 -0.004 0.000 0.977 181 T CA 1.076 63.173 62.100 -0.004 0.000 1.126 181 T CB -0.032 68.833 68.868 -0.004 0.000 0.916 181 T HN 1.483 nan 8.240 nan 0.000 0.529 182 T N 0.000 114.552 114.554 -0.003 0.000 3.816 182 T HA 0.000 4.350 4.350 -0.000 0.000 0.228 182 T CA 0.000 62.099 62.100 -0.002 0.000 1.349 182 T CB 0.000 68.867 68.868 -0.002 0.000 0.612 182 T HN 0.000 nan 8.240 nan 0.000 0.658