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 2wrj_1_T DATA FIRST_RESID 1 DATA SEQUENCE MNRGALIKLV ESRYVRTDLP EFRPGDTVRV SYKVKEGNRT RIQDFEGIVI DATA SEQUENCE RIRRNGFNTT FTVRKVSYGV GVERIFPLHS PLIQKIDIVQ RGRARRAKLY DATA SEQUENCE FIRNLSDREI RRKLRADRKR IDQDRAAERA AKEEAQKA 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.303 176.300 0.005 0.000 1.140 1 M CA 0.000 55.303 55.300 0.005 0.000 0.988 1 M CB 0.000 32.602 32.600 0.004 0.000 1.302 2 N N 0.761 119.464 118.700 0.004 0.000 2.148 2 N HA 0.053 4.793 4.740 -0.000 0.000 0.186 2 N C -0.007 175.506 175.510 0.005 0.000 1.031 2 N CA 0.770 53.822 53.050 0.004 0.000 0.848 2 N CB -0.196 38.293 38.487 0.004 0.000 1.005 2 N HN 0.295 nan 8.380 nan 0.000 0.427 3 R N 2.357 122.860 120.500 0.006 0.000 2.808 3 R HA 0.036 4.376 4.340 -0.000 0.000 0.248 3 R C 1.328 177.632 176.300 0.007 0.000 1.539 3 R CA -0.149 55.955 56.100 0.007 0.000 1.071 3 R CB -1.207 29.097 30.300 0.007 0.000 1.172 3 R HN 0.301 nan 8.270 nan 0.000 0.579 4 G N 1.827 110.632 108.800 0.007 0.000 2.556 4 G HA2 -0.363 3.597 3.960 -0.000 0.000 0.220 4 G HA3 -0.363 3.597 3.960 -0.000 0.000 0.220 4 G C 0.996 175.902 174.900 0.010 0.000 1.156 4 G CA 1.138 46.242 45.100 0.008 0.000 0.766 4 G HN 0.608 nan 8.290 nan 0.000 0.583 5 A N -0.292 122.534 122.820 0.011 0.000 3.141 5 A HA 0.474 4.794 4.320 -0.000 0.000 0.158 5 A C 2.049 179.641 177.584 0.013 0.000 1.606 5 A CA 0.835 52.880 52.037 0.013 0.000 1.052 5 A CB -0.746 18.262 19.000 0.014 0.000 1.645 5 A HN 1.011 nan 8.150 nan 0.000 0.778 6 L N -1.493 119.738 121.223 0.013 0.000 3.374 6 L HA -0.408 3.932 4.340 -0.000 0.000 0.169 6 L C 2.215 179.092 176.870 0.011 0.000 4.401 6 L CA 2.515 57.361 54.840 0.010 0.000 0.479 6 L CB -1.216 40.847 42.059 0.008 0.000 3.499 6 L HN 0.714 nan 8.230 nan 0.000 0.485 7 I N -0.499 120.077 120.570 0.011 0.000 2.147 7 I HA -0.454 3.716 4.170 -0.000 0.000 0.245 7 I C 2.523 178.649 176.117 0.015 0.000 1.059 7 I CA 2.450 63.757 61.300 0.012 0.000 1.320 7 I CB -0.664 37.343 38.000 0.011 0.000 1.021 7 I HN 0.496 nan 8.210 nan 0.000 0.415 8 K N 0.948 121.358 120.400 0.017 0.000 1.985 8 K HA -0.128 4.192 4.320 -0.000 0.000 0.210 8 K C 2.040 178.654 176.600 0.024 0.000 1.047 8 K CA 1.286 57.588 56.287 0.024 0.000 0.932 8 K CB -0.474 32.043 32.500 0.028 0.000 0.716 8 K HN 0.330 nan 8.250 nan 0.000 0.439 9 L N 1.567 122.801 121.223 0.019 0.000 2.456 9 L HA -0.195 4.145 4.340 -0.000 0.000 0.225 9 L C 2.221 179.083 176.870 -0.013 0.000 1.142 9 L CA 0.483 55.326 54.840 0.005 0.000 0.796 9 L CB -0.767 41.297 42.059 0.008 0.000 0.920 9 L HN 0.011 nan 8.230 nan 0.000 0.446 10 V N -0.470 119.445 119.914 0.001 0.000 2.251 10 V HA -0.174 3.946 4.120 -0.000 0.000 0.237 10 V C 2.229 178.335 176.094 0.019 0.000 1.040 10 V CA 1.395 63.697 62.300 0.005 0.000 1.005 10 V CB -0.442 31.388 31.823 0.012 0.000 0.645 10 V HN 0.270 nan 8.190 nan 0.000 0.458 11 E N 0.933 121.158 120.200 0.041 0.000 2.279 11 E HA -0.206 4.144 4.350 -0.000 0.000 0.205 11 E C 1.795 178.461 176.600 0.110 0.000 1.028 11 E CA 1.404 57.860 56.400 0.093 0.000 0.830 11 E CB -0.627 29.108 29.700 0.058 0.000 0.736 11 E HN 0.440 nan 8.360 nan 0.000 0.478 12 S N 0.985 116.669 115.700 -0.026 0.000 3.150 12 S HA -0.017 4.452 4.470 -0.000 0.000 0.252 12 S C 0.433 174.952 174.600 -0.134 0.000 1.061 12 S CA 0.045 58.092 58.200 -0.255 0.000 1.201 12 S CB -0.237 62.770 63.200 -0.321 0.000 0.905 12 S HN 0.120 nan 8.310 nan 0.000 0.498 13 R N 0.788 121.380 120.500 0.153 0.000 3.732 13 R HA 0.170 4.510 4.340 -0.000 0.000 0.258 13 R C -0.394 175.870 176.300 -0.060 0.000 1.661 13 R CA 0.123 56.237 56.100 0.024 0.000 1.424 13 R CB -0.623 29.658 30.300 -0.032 0.000 1.308 13 R HN 0.505 nan 8.270 nan 0.000 0.634 14 Y N -1.263 118.883 120.300 -0.255 0.000 2.441 14 Y HA 0.032 4.582 4.550 -0.000 0.000 0.266 14 Y C 1.097 176.918 175.900 -0.133 0.000 1.093 14 Y CA -1.065 56.939 58.100 -0.160 0.000 1.246 14 Y CB -0.062 38.338 38.460 -0.100 0.000 1.262 14 Y HN -0.128 nan 8.280 nan 0.000 0.518 15 V N 1.077 120.904 119.914 -0.145 0.000 2.832 15 V HA -0.069 4.051 4.120 -0.000 0.000 0.299 15 V C 0.742 176.944 176.094 0.179 0.000 1.201 15 V CA -0.692 61.627 62.300 0.031 0.000 1.325 15 V CB 0.361 32.149 31.823 -0.059 0.000 0.871 15 V HN 0.148 nan 8.190 nan 0.000 0.509 16 R N 2.642 123.316 120.500 0.290 0.000 2.524 16 R HA 0.617 4.957 4.340 -0.000 0.000 0.236 16 R C 1.056 177.388 176.300 0.054 0.000 1.240 16 R CA 0.231 56.397 56.100 0.110 0.000 1.111 16 R CB 1.125 31.439 30.300 0.023 0.000 1.436 16 R HN 1.066 nan 8.270 nan 0.000 0.573 17 T N -1.745 112.824 114.554 0.025 0.000 3.286 17 T HA -0.026 4.324 4.350 -0.000 0.000 0.271 17 T C -0.105 174.604 174.700 0.014 0.000 0.847 17 T CA 0.210 62.322 62.100 0.019 0.000 0.826 17 T CB -0.107 68.772 68.868 0.019 0.000 1.250 17 T HN 0.660 nan 8.240 nan 0.000 0.686 18 D N 1.689 122.097 120.400 0.014 0.000 2.328 18 D HA 0.146 4.786 4.640 -0.000 0.000 0.221 18 D C 0.438 176.750 176.300 0.020 0.000 1.072 18 D CA -0.233 53.776 54.000 0.015 0.000 0.850 18 D CB -0.101 40.707 40.800 0.014 0.000 0.922 18 D HN 0.463 nan 8.370 nan 0.000 0.516 19 L N 1.607 122.843 121.223 0.022 0.000 2.281 19 L HA 0.289 4.629 4.340 -0.000 0.000 0.285 19 L C -2.067 174.844 176.870 0.069 0.000 1.074 19 L CA -1.807 53.060 54.840 0.045 0.000 0.817 19 L CB 0.485 42.571 42.059 0.046 0.000 1.168 19 L HN -0.352 nan 8.230 nan 0.000 0.434 20 P HA -0.027 nan 4.420 nan 0.000 0.260 20 P C -0.198 177.216 177.300 0.190 0.000 1.207 20 P CA -0.008 63.151 63.100 0.098 0.000 0.780 20 P CB 0.269 32.007 31.700 0.064 0.000 0.789 21 E N 3.661 123.916 120.200 0.090 0.000 2.480 21 E HA 0.183 4.533 4.350 -0.000 0.000 0.258 21 E C -0.548 176.095 176.600 0.071 0.000 0.984 21 E CA 0.053 56.460 56.400 0.011 0.000 0.930 21 E CB -0.048 29.632 29.700 -0.034 0.000 0.936 21 E HN 0.370 nan 8.360 nan 0.000 0.466 22 F N 2.261 122.155 119.950 -0.094 0.000 2.685 22 F HA 0.679 5.206 4.527 -0.000 0.000 0.315 22 F C -1.055 174.686 175.800 -0.098 0.000 1.126 22 F CA -1.240 56.702 58.000 -0.097 0.000 0.950 22 F CB 1.134 40.055 39.000 -0.132 0.000 1.360 22 F HN 0.384 nan 8.300 nan 0.000 0.469 23 R N -0.373 120.115 120.500 -0.021 0.000 2.734 23 R HA 0.472 4.812 4.340 -0.000 0.000 0.271 23 R C -3.013 173.335 176.300 0.080 0.000 1.021 23 R CA -1.881 54.169 56.100 -0.084 0.000 0.893 23 R CB 0.879 31.121 30.300 -0.097 0.000 1.244 23 R HN 0.345 nan 8.270 nan 0.000 0.464 24 P HA -0.272 nan 4.420 nan 0.000 0.097 24 P C 0.273 177.614 177.300 0.068 0.000 1.183 24 P CA 2.041 65.186 63.100 0.074 0.000 0.984 24 P CB -0.492 31.243 31.700 0.059 0.000 1.780 25 G N -1.042 107.806 108.800 0.080 0.000 2.568 25 G HA2 0.100 4.060 3.960 -0.000 0.000 0.212 25 G HA3 0.100 4.060 3.960 -0.000 0.000 0.212 25 G C -0.153 174.763 174.900 0.026 0.000 1.821 25 G CA 0.409 45.539 45.100 0.051 0.000 0.904 25 G HN 0.315 nan 8.290 nan 0.000 0.566 26 D N -1.160 119.245 120.400 0.009 0.000 2.219 26 D HA 0.215 4.855 4.640 -0.000 0.000 0.191 26 D C -0.786 175.455 176.300 -0.098 0.000 1.272 26 D CA -0.259 53.713 54.000 -0.047 0.000 0.873 26 D CB 0.830 41.599 40.800 -0.052 0.000 1.730 26 D HN 0.299 nan 8.370 nan 0.000 0.519 27 T N 0.748 115.196 114.554 -0.176 0.000 2.876 27 T HA 0.827 5.177 4.350 -0.000 0.000 0.277 27 T C -0.996 173.593 174.700 -0.185 0.000 0.997 27 T CA -0.363 61.583 62.100 -0.257 0.000 0.966 27 T CB 1.271 69.794 68.868 -0.575 0.000 1.312 27 T HN 0.203 nan 8.240 nan 0.000 0.598 28 V N 2.004 121.826 119.914 -0.153 0.000 2.874 28 V HA 0.560 4.680 4.120 -0.000 0.000 0.269 28 V C -1.071 175.015 176.094 -0.013 0.000 1.359 28 V CA -0.759 61.493 62.300 -0.079 0.000 0.927 28 V CB 1.614 33.380 31.823 -0.097 0.000 1.101 28 V HN 0.914 nan 8.190 nan 0.000 0.469 29 R N 2.304 122.861 120.500 0.094 0.000 2.634 29 R HA 0.732 5.072 4.340 -0.000 0.000 0.263 29 R C -0.142 176.229 176.300 0.119 0.000 1.060 29 R CA 0.141 56.293 56.100 0.086 0.000 0.898 29 R CB 1.918 32.233 30.300 0.024 0.000 1.253 29 R HN 1.344 nan 8.270 nan 0.000 0.461 30 V N 0.449 120.400 119.914 0.061 0.000 3.175 30 V HA 0.015 4.135 4.120 -0.000 0.000 0.211 30 V C 0.154 176.245 176.094 -0.005 0.000 1.894 30 V CA 1.026 63.344 62.300 0.031 0.000 1.558 30 V CB -0.581 31.257 31.823 0.025 0.000 1.188 30 V HN 1.219 nan 8.190 nan 0.000 0.491 31 S N 0.049 115.735 115.700 -0.023 0.000 2.873 31 S HA 0.706 5.176 4.470 -0.000 0.000 0.303 31 S C -0.046 174.622 174.600 0.113 0.000 1.222 31 S CA -0.281 57.870 58.200 -0.081 0.000 0.923 31 S CB 1.055 63.945 63.200 -0.516 0.000 1.286 31 S HN 1.326 nan 8.310 nan 0.000 0.571 32 Y N -0.577 119.681 120.300 -0.070 0.000 2.893 32 Y HA 0.657 5.207 4.550 -0.000 0.000 0.195 32 Y C -0.255 175.629 175.900 -0.027 0.000 0.964 32 Y CA -0.897 57.175 58.100 -0.045 0.000 1.596 32 Y CB -0.322 38.107 38.460 -0.051 0.000 1.247 32 Y HN 0.468 nan 8.280 nan 0.000 0.464 33 K N 1.095 121.461 120.400 -0.056 0.000 6.320 33 K HA -0.084 4.236 4.320 -0.000 0.000 0.744 33 K C -1.517 175.092 176.600 0.015 0.000 1.766 33 K CA 0.290 56.533 56.287 -0.073 0.000 1.669 33 K CB -1.349 31.078 32.500 -0.122 0.000 2.014 33 K HN 0.333 nan 8.250 nan 0.000 0.322 34 V N 4.755 124.694 119.914 0.041 0.000 2.247 34 V HA 0.213 4.333 4.120 -0.000 0.000 0.262 34 V C 0.804 176.909 176.094 0.019 0.000 1.096 34 V CA -0.031 62.292 62.300 0.039 0.000 0.895 34 V CB 0.263 32.118 31.823 0.053 0.000 1.141 34 V HN 0.591 nan 8.190 nan 0.000 0.478 35 K N 1.742 122.147 120.400 0.009 0.000 2.263 35 K HA 0.636 4.956 4.320 -0.000 0.000 0.249 35 K C 0.305 176.908 176.600 0.005 0.000 1.076 35 K CA -0.766 55.523 56.287 0.004 0.000 0.884 35 K CB 1.620 34.117 32.500 -0.004 0.000 1.394 35 K HN 0.131 nan 8.250 nan 0.000 0.476 36 E N -0.733 119.469 120.200 0.004 0.000 2.722 36 E HA -0.250 4.100 4.350 -0.000 0.000 0.265 36 E C 0.477 177.081 176.600 0.006 0.000 1.081 36 E CA 0.758 57.160 56.400 0.004 0.000 0.781 36 E CB -1.792 27.910 29.700 0.004 0.000 1.372 36 E HN 1.121 nan 8.360 nan 0.000 0.423 37 G N 0.275 109.080 108.800 0.007 0.000 2.233 37 G HA2 -0.377 3.583 3.960 -0.000 0.000 0.270 37 G HA3 -0.377 3.583 3.960 -0.000 0.000 0.270 37 G C -0.107 174.799 174.900 0.010 0.000 1.011 37 G CA 1.091 46.195 45.100 0.008 0.000 0.762 37 G HN 0.870 nan 8.290 nan 0.000 0.511 38 N N -2.471 116.236 118.700 0.011 0.000 2.525 38 N HA 0.619 5.359 4.740 -0.000 0.000 0.270 38 N C -0.087 175.434 175.510 0.018 0.000 1.321 38 N CA -1.481 51.577 53.050 0.013 0.000 0.797 38 N CB 0.981 39.475 38.487 0.011 0.000 1.529 38 N HN 0.037 nan 8.380 nan 0.000 0.491 39 R N 0.621 121.134 120.500 0.022 0.000 3.585 39 R HA 0.236 4.575 4.340 -0.000 0.000 0.324 39 R C -0.335 175.984 176.300 0.031 0.000 1.372 39 R CA -0.326 55.794 56.100 0.032 0.000 1.291 39 R CB 0.339 30.660 30.300 0.035 0.000 1.470 39 R HN 0.691 nan 8.270 nan 0.000 0.633 40 T N -2.746 111.822 114.554 0.022 0.000 2.718 40 T HA 0.446 4.796 4.350 -0.000 0.000 0.267 40 T C -0.166 174.541 174.700 0.011 0.000 0.957 40 T CA -1.010 61.101 62.100 0.019 0.000 1.025 40 T CB 1.475 70.351 68.868 0.013 0.000 1.355 40 T HN 0.305 nan 8.240 nan 0.000 0.572 41 R N 0.482 120.987 120.500 0.008 0.000 1.324 41 R HA -0.143 4.197 4.340 -0.000 0.000 0.410 41 R C -1.036 175.259 176.300 -0.008 0.000 1.331 41 R CA 0.400 56.499 56.100 -0.001 0.000 1.209 41 R CB -1.310 28.987 30.300 -0.005 0.000 3.484 41 R HN 0.892 nan 8.270 nan 0.000 0.489 42 I N 1.752 122.318 120.570 -0.007 0.000 2.339 42 I HA 0.392 4.562 4.170 -0.000 0.000 0.290 42 I C 0.069 176.169 176.117 -0.027 0.000 0.994 42 I CA -0.773 60.517 61.300 -0.017 0.000 1.191 42 I CB 1.724 39.727 38.000 0.005 0.000 1.343 42 I HN 0.544 nan 8.210 nan 0.000 0.458 43 Q N 4.733 124.496 119.800 -0.061 0.000 2.230 43 Q HA 0.339 4.679 4.340 -0.000 0.000 0.253 43 Q C -1.161 174.833 176.000 -0.011 0.000 0.919 43 Q CA -0.483 55.295 55.803 -0.042 0.000 0.908 43 Q CB 1.799 30.493 28.738 -0.074 0.000 1.245 43 Q HN 0.762 nan 8.270 nan 0.000 0.437 44 D N 1.628 122.052 120.400 0.039 0.000 2.466 44 D HA 0.405 5.045 4.640 -0.000 0.000 0.262 44 D C -1.346 175.086 176.300 0.221 0.000 1.177 44 D CA 0.024 54.080 54.000 0.093 0.000 1.035 44 D CB 0.674 41.509 40.800 0.058 0.000 1.105 44 D HN 0.427 nan 8.370 nan 0.000 0.551 45 F N 0.750 120.723 119.950 0.039 0.000 3.358 45 F HA 0.184 4.711 4.527 0.000 0.000 0.396 45 F C -1.050 174.772 175.800 0.037 0.000 1.225 45 F CA -0.782 57.252 58.000 0.055 0.000 1.280 45 F CB 0.829 39.920 39.000 0.151 0.000 2.012 45 F HN 0.171 nan 8.300 nan 0.000 0.685 46 E N 3.213 123.268 120.200 -0.240 0.000 2.104 46 E HA 0.559 4.909 4.350 -0.000 0.000 0.278 46 E C 0.095 176.401 176.600 -0.491 0.000 1.127 46 E CA 0.236 56.466 56.400 -0.283 0.000 0.897 46 E CB 0.330 29.925 29.700 -0.175 0.000 1.043 46 E HN 0.811 nan 8.360 nan 0.000 0.410 47 G N 3.203 111.729 108.800 -0.456 0.000 2.623 47 G HA2 0.402 4.362 3.960 -0.000 0.000 0.290 47 G HA3 0.402 4.362 3.960 -0.000 0.000 0.290 47 G C -1.281 173.471 174.900 -0.247 0.000 1.437 47 G CA -0.950 43.884 45.100 -0.444 0.000 0.798 47 G HN 0.382 nan 8.290 nan 0.000 0.488 48 I N 0.377 120.836 120.570 -0.185 0.000 2.575 48 I HA 0.328 4.497 4.170 -0.000 0.000 0.285 48 I C 0.809 176.890 176.117 -0.060 0.000 1.085 48 I CA -0.516 60.721 61.300 -0.106 0.000 1.403 48 I CB 1.725 39.667 38.000 -0.096 0.000 1.409 48 I HN 0.274 nan 8.210 nan 0.000 0.557 49 V N 7.170 127.082 119.914 -0.002 0.000 2.368 49 V HA 0.265 4.385 4.120 -0.000 0.000 0.266 49 V C 0.543 176.664 176.094 0.046 0.000 1.045 49 V CA 0.114 62.462 62.300 0.081 0.000 0.899 49 V CB 0.471 32.403 31.823 0.182 0.000 1.006 49 V HN 0.665 nan 8.190 nan 0.000 0.470 50 I N 5.686 126.257 120.570 0.001 0.000 3.035 50 I HA 0.374 4.544 4.170 -0.000 0.000 0.271 50 I C 1.186 177.227 176.117 -0.127 0.000 1.190 50 I CA 0.763 62.010 61.300 -0.089 0.000 1.472 50 I CB -0.175 37.713 38.000 -0.187 0.000 1.116 50 I HN 0.732 nan 8.210 nan 0.000 0.443 51 R N 0.885 121.353 120.500 -0.053 0.000 2.626 51 R HA 0.591 4.931 4.340 -0.000 0.000 0.274 51 R C -1.872 174.492 176.300 0.107 0.000 1.031 51 R CA -0.530 55.544 56.100 -0.043 0.000 0.898 51 R CB 1.658 31.858 30.300 -0.166 0.000 1.222 51 R HN -0.008 nan 8.270 nan 0.000 0.455 52 I N 4.066 124.693 120.570 0.095 0.000 2.521 52 I HA 0.360 4.530 4.170 -0.000 0.000 0.277 52 I C -0.198 175.978 176.117 0.097 0.000 1.054 52 I CA -0.623 60.758 61.300 0.135 0.000 1.117 52 I CB 1.721 39.743 38.000 0.036 0.000 1.217 52 I HN 0.403 nan 8.210 nan 0.000 0.469 53 R N 6.266 126.832 120.500 0.111 0.000 2.205 53 R HA 0.422 4.762 4.340 -0.000 0.000 0.342 53 R C -0.254 176.094 176.300 0.080 0.000 1.058 53 R CA -0.502 55.646 56.100 0.081 0.000 0.904 53 R CB 0.711 31.051 30.300 0.067 0.000 1.089 53 R HN 0.569 nan 8.270 nan 0.000 0.471 54 R N 2.081 122.620 120.500 0.064 0.000 2.500 54 R HA 0.154 4.494 4.340 -0.000 0.000 0.275 54 R C 0.351 176.683 176.300 0.052 0.000 1.051 54 R CA -0.303 55.834 56.100 0.062 0.000 1.088 54 R CB 0.704 31.032 30.300 0.047 0.000 1.063 54 R HN 0.607 nan 8.270 nan 0.000 0.511 55 N N -0.496 118.240 118.700 0.060 0.000 2.939 55 N HA 0.034 4.774 4.740 -0.000 0.000 0.185 55 N C 0.115 175.668 175.510 0.072 0.000 1.249 55 N CA 0.724 53.803 53.050 0.049 0.000 2.154 55 N CB 0.291 38.793 38.487 0.025 0.000 1.223 55 N HN 0.826 nan 8.380 nan 0.000 0.707 56 G N 1.148 110.005 108.800 0.096 0.000 2.720 56 G HA2 -0.367 3.593 3.960 -0.000 0.000 0.293 56 G HA3 -0.367 3.593 3.960 -0.000 0.000 0.293 56 G C 0.285 175.313 174.900 0.213 0.000 1.256 56 G CA 0.128 45.306 45.100 0.130 0.000 0.974 56 G HN 0.383 nan 8.290 nan 0.000 0.551 57 F N 3.657 123.599 119.950 -0.014 0.000 2.188 57 F HA 0.295 4.822 4.527 -0.000 0.000 0.279 57 F C 1.803 177.546 175.800 -0.094 0.000 1.210 57 F CA 0.398 58.334 58.000 -0.107 0.000 1.200 57 F CB 0.097 39.009 39.000 -0.147 0.000 1.552 57 F HN 0.953 nan 8.300 nan 0.000 0.507 58 N N 1.227 119.404 118.700 -0.871 0.000 2.782 58 N HA -0.246 4.494 4.740 -0.000 0.000 0.274 58 N C -1.119 174.278 175.510 -0.187 0.000 0.962 58 N CA 0.283 52.940 53.050 -0.654 0.000 0.848 58 N CB -1.762 36.314 38.487 -0.685 0.000 0.923 58 N HN 0.575 nan 8.380 nan 0.000 0.575 59 T N -1.983 112.570 114.554 -0.001 0.000 2.823 59 T HA 0.578 4.928 4.350 -0.000 0.000 0.279 59 T C 0.442 175.231 174.700 0.150 0.000 0.998 59 T CA -0.253 61.900 62.100 0.089 0.000 0.994 59 T CB 2.174 71.134 68.868 0.153 0.000 0.960 59 T HN 0.360 nan 8.240 nan 0.000 0.448 60 T N 0.007 114.629 114.554 0.112 0.000 2.841 60 T HA 0.887 5.237 4.350 -0.000 0.000 0.276 60 T C -0.685 174.142 174.700 0.211 0.000 1.003 60 T CA -0.947 61.208 62.100 0.091 0.000 0.995 60 T CB 1.246 70.093 68.868 -0.035 0.000 1.260 60 T HN 1.068 nan 8.240 nan 0.000 0.581 61 F N -1.844 118.182 119.950 0.127 0.000 2.693 61 F HA 0.748 5.275 4.527 -0.000 0.000 0.309 61 F C -0.760 175.065 175.800 0.041 0.000 1.129 61 F CA -0.866 57.199 58.000 0.108 0.000 0.948 61 F CB 1.259 40.391 39.000 0.220 0.000 1.315 61 F HN 0.944 nan 8.300 nan 0.000 0.447 62 T N -0.163 114.501 114.554 0.183 0.000 2.916 62 T HA 0.838 5.188 4.350 -0.000 0.000 0.292 62 T C -1.748 173.008 174.700 0.094 0.000 1.055 62 T CA -0.748 61.341 62.100 -0.019 0.000 1.009 62 T CB 1.751 70.568 68.868 -0.086 0.000 1.118 62 T HN 0.881 nan 8.240 nan 0.000 0.497 63 V N 2.436 122.364 119.914 0.023 0.000 2.531 63 V HA 0.632 4.752 4.120 -0.000 0.000 0.301 63 V C -0.046 176.098 176.094 0.083 0.000 1.034 63 V CA -1.016 61.328 62.300 0.074 0.000 0.865 63 V CB 1.662 33.566 31.823 0.136 0.000 0.995 63 V HN 1.025 nan 8.190 nan 0.000 0.424 64 R N 3.406 123.883 120.500 -0.038 0.000 2.338 64 R HA 0.709 5.049 4.340 -0.000 0.000 0.317 64 R C -0.828 175.388 176.300 -0.139 0.000 0.968 64 R CA -0.640 55.439 56.100 -0.035 0.000 0.849 64 R CB 1.197 31.463 30.300 -0.057 0.000 1.128 64 R HN 0.668 nan 8.270 nan 0.000 0.448 65 K N 2.946 123.293 120.400 -0.089 0.000 2.464 65 K HA 0.307 4.627 4.320 -0.000 0.000 0.253 65 K C -1.701 174.870 176.600 -0.049 0.000 0.933 65 K CA -0.713 55.472 56.287 -0.170 0.000 0.801 65 K CB 2.113 34.371 32.500 -0.403 0.000 1.271 65 K HN 0.308 nan 8.250 nan 0.000 0.430 66 V N 3.183 123.051 119.914 -0.077 0.000 2.320 66 V HA 0.356 4.476 4.120 -0.000 0.000 0.265 66 V C -0.530 175.524 176.094 -0.067 0.000 1.048 66 V CA -0.687 61.586 62.300 -0.045 0.000 0.865 66 V CB 0.787 32.579 31.823 -0.051 0.000 1.043 66 V HN 0.728 nan 8.190 nan 0.000 0.474 67 S N 4.926 120.609 115.700 -0.029 0.000 2.423 67 S HA 0.658 5.128 4.470 -0.000 0.000 0.317 67 S C -0.256 174.342 174.600 -0.002 0.000 1.065 67 S CA -0.398 57.741 58.200 -0.101 0.000 1.111 67 S CB 0.069 63.269 63.200 0.001 0.000 0.968 67 S HN 0.683 nan 8.310 nan 0.000 0.474 68 Y N 1.132 121.439 120.300 0.012 0.000 2.896 68 Y HA -0.394 4.156 4.550 -0.000 0.000 0.466 68 Y C 1.976 177.879 175.900 0.006 0.000 1.196 68 Y CA 1.183 59.287 58.100 0.008 0.000 2.514 68 Y CB -1.607 36.859 38.460 0.010 0.000 1.231 68 Y HN 0.596 nan 8.280 nan 0.000 0.632 69 G N 0.227 109.153 108.800 0.210 0.000 2.421 69 G HA2 0.067 4.027 3.960 -0.000 0.000 0.216 69 G HA3 0.067 4.027 3.960 -0.000 0.000 0.216 69 G C 0.354 175.299 174.900 0.075 0.000 1.171 69 G CA 1.320 46.482 45.100 0.103 0.000 0.775 69 G HN 0.507 nan 8.290 nan 0.000 0.543 70 V N 0.841 120.808 119.914 0.087 0.000 2.963 70 V HA 0.517 4.637 4.120 -0.000 0.000 0.306 70 V C 1.004 177.130 176.094 0.053 0.000 1.077 70 V CA -0.120 62.218 62.300 0.064 0.000 1.124 70 V CB 1.056 32.920 31.823 0.069 0.000 0.987 70 V HN 0.305 nan 8.190 nan 0.000 0.487 71 G N 1.733 110.556 108.800 0.039 0.000 2.379 71 G HA2 0.603 4.563 3.960 -0.000 0.000 0.327 71 G HA3 0.603 4.563 3.960 -0.000 0.000 0.327 71 G C -1.081 173.851 174.900 0.053 0.000 1.145 71 G CA -0.397 44.722 45.100 0.032 0.000 0.905 71 G HN 0.594 nan 8.290 nan 0.000 0.466 72 V N 1.695 121.662 119.914 0.089 0.000 2.680 72 V HA 0.517 4.637 4.120 -0.000 0.000 0.309 72 V C -0.316 175.887 176.094 0.181 0.000 1.052 72 V CA -0.867 61.509 62.300 0.127 0.000 0.908 72 V CB 1.946 33.875 31.823 0.177 0.000 1.001 72 V HN 0.811 nan 8.190 nan 0.000 0.431 73 E N 3.196 123.450 120.200 0.089 0.000 2.222 73 E HA 0.621 4.970 4.350 -0.000 0.000 0.267 73 E C -1.066 175.498 176.600 -0.060 0.000 0.884 73 E CA -0.971 55.466 56.400 0.062 0.000 0.764 73 E CB 2.434 32.138 29.700 0.007 0.000 1.169 73 E HN 0.361 nan 8.360 nan 0.000 0.413 74 R N 2.295 122.724 120.500 -0.117 0.000 2.513 74 R HA 0.441 4.781 4.340 -0.000 0.000 0.301 74 R C -1.108 174.844 176.300 -0.580 0.000 0.968 74 R CA -1.005 54.829 56.100 -0.444 0.000 0.872 74 R CB 1.252 31.048 30.300 -0.841 0.000 1.177 74 R HN 0.439 nan 8.270 nan 0.000 0.444 75 I N 4.401 124.698 120.570 -0.456 0.000 2.339 75 I HA 0.393 4.563 4.170 -0.000 0.000 0.290 75 I C -0.195 175.734 176.117 -0.314 0.000 0.994 75 I CA -0.067 61.002 61.300 -0.385 0.000 1.191 75 I CB 0.696 38.593 38.000 -0.171 0.000 1.343 75 I HN 0.371 nan 8.210 nan 0.000 0.458 76 F N 6.411 126.049 119.950 -0.520 0.000 2.480 76 F HA 0.381 4.908 4.527 -0.000 0.000 0.329 76 F C -1.501 174.031 175.800 -0.446 0.000 1.091 76 F CA -1.951 55.728 58.000 -0.535 0.000 0.972 76 F CB 1.862 40.411 39.000 -0.750 0.000 1.150 76 F HN 0.343 nan 8.300 nan 0.000 0.467 77 P HA -0.049 nan 4.420 nan 0.000 0.239 77 P C 1.004 178.479 177.300 0.292 0.000 1.184 77 P CA 0.839 63.973 63.100 0.056 0.000 0.760 77 P CB 0.314 32.009 31.700 -0.008 0.000 0.884 78 L N -3.603 117.826 121.223 0.342 0.000 5.051 78 L HA -0.272 4.068 4.340 -0.000 0.000 0.432 78 L C -0.854 176.084 176.870 0.113 0.000 1.055 78 L CA 1.192 56.318 54.840 0.476 0.000 1.095 78 L CB -1.235 41.130 42.059 0.510 0.000 1.957 78 L HN 0.280 nan 8.230 nan 0.000 0.727 79 H N -2.687 116.489 119.070 0.177 0.000 2.990 79 H HA 0.672 5.228 4.556 -0.000 0.000 0.343 79 H C 0.451 175.814 175.328 0.058 0.000 1.270 79 H CA 0.337 56.484 56.048 0.165 0.000 1.118 79 H CB 1.538 31.485 29.762 0.309 0.000 1.861 79 H HN 0.031 nan 8.280 nan 0.000 0.544 80 S N -0.043 115.779 115.700 0.204 0.000 4.159 80 S HA -0.140 4.330 4.470 -0.000 0.000 0.514 80 S C -1.872 172.710 174.600 -0.030 0.000 1.865 80 S CA 0.641 58.888 58.200 0.078 0.000 4.250 80 S CB -1.930 61.294 63.200 0.040 0.000 0.202 80 S HN 0.802 nan 8.310 nan 0.000 0.454 81 P HA 0.537 nan 4.420 nan 0.000 0.211 81 P C -1.377 175.876 177.300 -0.079 0.000 1.856 81 P CA -0.040 62.951 63.100 -0.181 0.000 0.962 81 P CB -0.337 31.137 31.700 -0.376 0.000 1.785 82 L N 1.226 122.432 121.223 -0.029 0.000 2.318 82 L HA 0.358 4.698 4.340 -0.000 0.000 0.277 82 L C 1.941 178.830 176.870 0.031 0.000 1.008 82 L CA -0.585 54.267 54.840 0.019 0.000 0.846 82 L CB 0.996 43.052 42.059 -0.004 0.000 1.220 82 L HN -0.038 nan 8.230 nan 0.000 0.423 83 I N 0.867 121.462 120.570 0.041 0.000 2.076 83 I HA -0.193 3.977 4.170 -0.000 0.000 0.237 83 I C 0.933 177.064 176.117 0.024 0.000 1.059 83 I CA 1.207 62.525 61.300 0.030 0.000 1.317 83 I CB -0.121 37.895 38.000 0.028 0.000 1.037 83 I HN 0.756 nan 8.210 nan 0.000 0.398 84 Q N 0.523 120.336 119.800 0.022 0.000 3.017 84 Q HA 0.549 4.889 4.340 -0.000 0.000 0.299 84 Q C -0.605 175.405 176.000 0.016 0.000 1.046 84 Q CA -1.070 54.743 55.803 0.016 0.000 0.821 84 Q CB 1.663 30.407 28.738 0.009 0.000 1.481 84 Q HN 0.213 nan 8.270 nan 0.000 0.494 85 K N 0.045 120.445 120.400 -0.000 0.000 3.066 85 K HA 0.315 4.635 4.320 -0.000 0.000 0.168 85 K C -0.518 176.037 176.600 -0.075 0.000 1.076 85 K CA -0.110 56.161 56.287 -0.028 0.000 1.082 85 K CB 0.878 33.365 32.500 -0.021 0.000 0.700 85 K HN 0.643 nan 8.250 nan 0.000 0.403 86 I N 2.938 123.481 120.570 -0.045 0.000 3.058 86 I HA -0.151 4.019 4.170 -0.000 0.000 0.299 86 I C -0.192 175.874 176.117 -0.085 0.000 1.238 86 I CA 0.891 62.161 61.300 -0.050 0.000 1.423 86 I CB 0.454 38.437 38.000 -0.029 0.000 1.330 86 I HN 0.283 nan 8.210 nan 0.000 0.589 87 D N 6.589 126.940 120.400 -0.082 0.000 2.419 87 D HA 0.274 4.914 4.640 -0.000 0.000 0.234 87 D C 0.272 176.533 176.300 -0.067 0.000 1.014 87 D CA -0.579 53.359 54.000 -0.102 0.000 0.919 87 D CB 1.640 42.372 40.800 -0.115 0.000 1.366 87 D HN 0.191 nan 8.370 nan 0.000 0.490 88 I N 0.128 120.655 120.570 -0.072 0.000 4.191 88 I HA 0.054 4.224 4.170 -0.000 0.000 0.216 88 I C 0.846 176.939 176.117 -0.039 0.000 0.999 88 I CA 0.025 61.293 61.300 -0.054 0.000 1.478 88 I CB -0.897 37.066 38.000 -0.062 0.000 1.351 88 I HN 0.255 nan 8.210 nan 0.000 0.429 89 V N 1.565 121.457 119.914 -0.038 0.000 2.313 89 V HA 0.281 4.401 4.120 -0.000 0.000 0.278 89 V C 0.901 176.987 176.094 -0.014 0.000 1.017 89 V CA -0.437 61.849 62.300 -0.022 0.000 0.823 89 V CB 0.796 32.607 31.823 -0.021 0.000 1.010 89 V HN 0.418 nan 8.190 nan 0.000 0.443 90 Q N 2.865 122.664 119.800 -0.001 0.000 2.576 90 Q HA -0.154 4.186 4.340 -0.000 0.000 0.218 90 Q C 1.912 177.923 176.000 0.018 0.000 0.983 90 Q CA 0.941 56.755 55.803 0.018 0.000 0.920 90 Q CB -0.144 28.612 28.738 0.029 0.000 0.973 90 Q HN 0.667 nan 8.270 nan 0.000 0.528 91 R N -0.892 119.613 120.500 0.008 0.000 2.316 91 R HA -0.383 3.957 4.340 -0.000 0.000 0.218 91 R C 1.700 178.011 176.300 0.019 0.000 1.089 91 R CA 1.764 57.870 56.100 0.010 0.000 0.737 91 R CB -1.527 28.776 30.300 0.004 0.000 0.950 91 R HN 0.549 nan 8.270 nan 0.000 0.354 92 G N -0.493 108.322 108.800 0.025 0.000 3.024 92 G HA2 -0.469 3.491 3.960 -0.000 0.000 0.339 92 G HA3 -0.469 3.491 3.960 -0.000 0.000 0.339 92 G C 0.420 175.344 174.900 0.041 0.000 1.200 92 G CA 0.885 46.007 45.100 0.037 0.000 0.968 92 G HN 0.444 nan 8.290 nan 0.000 0.593 93 R N -0.263 120.257 120.500 0.033 0.000 4.000 93 R HA -0.152 4.188 4.340 -0.000 0.000 0.348 93 R C 1.109 177.435 176.300 0.043 0.000 1.204 93 R CA 2.035 58.154 56.100 0.032 0.000 0.987 93 R CB -2.370 27.947 30.300 0.029 0.000 1.446 93 R HN 2.154 nan 8.270 nan 0.000 0.555 94 A N 1.624 124.478 122.820 0.055 0.000 2.526 94 A HA 0.079 4.399 4.320 -0.000 0.000 0.267 94 A C 1.331 178.940 177.584 0.041 0.000 1.095 94 A CA 0.201 52.284 52.037 0.076 0.000 0.775 94 A CB 0.122 19.175 19.000 0.089 0.000 1.036 94 A HN 0.166 nan 8.150 nan 0.000 0.510 95 R N 1.178 121.691 120.500 0.021 0.000 2.323 95 R HA -0.006 4.334 4.340 -0.000 0.000 0.198 95 R C 0.499 176.787 176.300 -0.020 0.000 0.988 95 R CA 0.677 56.771 56.100 -0.009 0.000 1.041 95 R CB -0.546 29.737 30.300 -0.029 0.000 0.926 95 R HN 0.917 nan 8.270 nan 0.000 0.476 96 R N -3.532 116.966 120.500 -0.004 0.000 2.739 96 R HA 0.592 4.932 4.340 -0.000 0.000 0.271 96 R C 0.294 176.619 176.300 0.041 0.000 1.010 96 R CA -0.165 55.935 56.100 0.001 0.000 0.897 96 R CB 0.637 30.916 30.300 -0.035 0.000 1.236 96 R HN -0.206 nan 8.270 nan 0.000 0.466 97 A N 1.824 124.670 122.820 0.043 0.000 1.862 97 A HA -0.090 4.230 4.320 -0.000 0.000 0.214 97 A C 0.214 177.850 177.584 0.088 0.000 1.228 97 A CA 1.366 53.437 52.037 0.058 0.000 0.665 97 A CB -0.577 18.456 19.000 0.057 0.000 0.845 97 A HN 0.551 nan 8.150 nan 0.000 0.459 98 K N -0.192 120.289 120.400 0.135 0.000 2.205 98 K HA 0.508 4.828 4.320 -0.000 0.000 0.279 98 K C -1.095 175.663 176.600 0.263 0.000 1.027 98 K CA -0.121 56.278 56.287 0.187 0.000 0.932 98 K CB 1.061 33.794 32.500 0.388 0.000 1.032 98 K HN 0.402 nan 8.250 nan 0.000 0.466 99 L N 1.264 122.606 121.223 0.197 0.000 2.495 99 L HA 0.407 4.747 4.340 -0.000 0.000 0.248 99 L C -0.547 176.494 176.870 0.285 0.000 1.229 99 L CA -0.352 54.740 54.840 0.420 0.000 0.942 99 L CB 0.166 42.528 42.059 0.506 0.000 1.242 99 L HN 0.464 nan 8.230 nan 0.000 0.484 100 Y N 0.435 120.865 120.300 0.218 0.000 2.475 100 Y HA 0.015 4.564 4.550 -0.000 0.000 0.289 100 Y C 2.073 178.014 175.900 0.068 0.000 1.121 100 Y CA 0.379 58.538 58.100 0.097 0.000 1.257 100 Y CB -0.645 37.867 38.460 0.087 0.000 1.026 100 Y HN 0.639 nan 8.280 nan 0.000 0.555 101 F N 1.058 121.121 119.950 0.189 0.000 2.323 101 F HA -0.226 4.301 4.527 0.000 0.000 0.301 101 F C 1.679 177.521 175.800 0.070 0.000 1.060 101 F CA 0.658 58.719 58.000 0.102 0.000 1.398 101 F CB -1.648 37.397 39.000 0.074 0.000 1.075 101 F HN 0.159 nan 8.300 nan 0.000 0.540 102 I N -1.121 118.968 120.570 -0.801 0.000 2.439 102 I HA -0.070 4.100 4.170 -0.000 0.000 0.251 102 I C 2.494 178.464 176.117 -0.244 0.000 1.139 102 I CA 0.702 61.613 61.300 -0.648 0.000 1.438 102 I CB -0.724 36.935 38.000 -0.567 0.000 1.085 102 I HN 0.003 nan 8.210 nan 0.000 0.427 103 R N 1.689 122.114 120.500 -0.124 0.000 2.196 103 R HA -0.198 4.142 4.340 -0.000 0.000 0.227 103 R C 2.102 178.384 176.300 -0.030 0.000 1.108 103 R CA 2.423 58.500 56.100 -0.039 0.000 0.884 103 R CB -0.803 29.517 30.300 0.034 0.000 0.839 103 R HN 0.488 nan 8.270 nan 0.000 0.431 104 N N 0.915 119.617 118.700 0.003 0.000 2.009 104 N HA -0.149 4.591 4.740 -0.000 0.000 0.186 104 N C 0.627 176.137 175.510 -0.000 0.000 1.105 104 N CA 0.948 54.007 53.050 0.014 0.000 0.907 104 N CB -0.800 37.712 38.487 0.041 0.000 1.046 104 N HN 0.089 nan 8.380 nan 0.000 0.433 105 L N 1.762 122.995 121.223 0.017 0.000 2.704 105 L HA 0.042 4.382 4.340 -0.000 0.000 0.279 105 L C 0.298 177.154 176.870 -0.023 0.000 1.147 105 L CA -0.154 54.695 54.840 0.015 0.000 0.994 105 L CB -0.510 41.581 42.059 0.054 0.000 1.332 105 L HN 0.312 nan 8.230 nan 0.000 0.471 106 S N 1.173 116.854 115.700 -0.031 0.000 2.595 106 S HA 0.865 5.335 4.470 -0.000 0.000 0.281 106 S C -0.577 174.004 174.600 -0.032 0.000 1.117 106 S CA -0.288 57.880 58.200 -0.053 0.000 0.873 106 S CB 3.221 66.378 63.200 -0.073 0.000 1.108 106 S HN 0.705 nan 8.310 nan 0.000 0.477 107 D N 2.200 122.579 120.400 -0.035 0.000 3.225 107 D HA -0.149 4.491 4.640 -0.000 0.000 0.077 107 D C 1.004 177.292 176.300 -0.021 0.000 1.584 107 D CA 0.397 54.383 54.000 -0.023 0.000 0.500 107 D CB -0.895 39.899 40.800 -0.011 0.000 3.279 107 D HN 0.645 nan 8.370 nan 0.000 0.202 108 R N 1.089 121.582 120.500 -0.011 0.000 2.191 108 R HA 0.393 4.733 4.340 -0.000 0.000 0.196 108 R C 1.935 178.234 176.300 -0.001 0.000 0.991 108 R CA 0.710 56.805 56.100 -0.007 0.000 1.075 108 R CB -0.168 30.131 30.300 -0.001 0.000 1.040 108 R HN 0.215 nan 8.270 nan 0.000 0.526 109 E N 1.311 121.514 120.200 0.005 0.000 2.118 109 E HA -0.135 4.215 4.350 -0.000 0.000 0.195 109 E C 1.798 178.407 176.600 0.016 0.000 0.992 109 E CA 1.125 57.537 56.400 0.020 0.000 0.804 109 E CB -0.048 29.671 29.700 0.032 0.000 0.741 109 E HN 0.250 nan 8.360 nan 0.000 0.458 110 I N 1.484 122.044 120.570 -0.018 0.000 2.151 110 I HA -0.281 3.889 4.170 -0.000 0.000 0.243 110 I C 2.261 178.367 176.117 -0.019 0.000 1.080 110 I CA 1.641 62.911 61.300 -0.049 0.000 1.339 110 I CB -0.834 37.116 38.000 -0.084 0.000 1.039 110 I HN 0.190 nan 8.210 nan 0.000 0.409 111 R N 1.355 121.847 120.500 -0.014 0.000 2.449 111 R HA 0.066 4.406 4.340 -0.000 0.000 0.262 111 R C 1.603 177.908 176.300 0.008 0.000 1.006 111 R CA 0.125 56.221 56.100 -0.007 0.000 1.104 111 R CB -0.265 30.026 30.300 -0.016 0.000 1.206 111 R HN 0.409 nan 8.270 nan 0.000 0.538 112 R N -0.582 119.931 120.500 0.021 0.000 2.521 112 R HA 0.251 4.591 4.340 -0.000 0.000 0.289 112 R C 0.796 177.124 176.300 0.047 0.000 0.936 112 R CA -0.464 55.652 56.100 0.028 0.000 1.089 112 R CB 0.424 30.739 30.300 0.025 0.000 1.348 112 R HN -0.075 nan 8.270 nan 0.000 0.536 113 K N 0.655 121.096 120.400 0.069 0.000 2.348 113 K HA 0.296 4.616 4.320 -0.000 0.000 0.194 113 K C 0.294 176.962 176.600 0.114 0.000 1.052 113 K CA 0.296 56.653 56.287 0.118 0.000 1.004 113 K CB 0.746 33.377 32.500 0.219 0.000 0.873 113 K HN 0.169 nan 8.250 nan 0.000 0.523 114 L N 3.424 124.693 121.223 0.076 0.000 2.599 114 L HA 0.281 4.621 4.340 -0.000 0.000 0.241 114 L C -0.186 176.704 176.870 0.032 0.000 1.207 114 L CA -0.518 54.358 54.840 0.060 0.000 0.987 114 L CB 0.500 42.584 42.059 0.042 0.000 1.318 114 L HN -0.142 nan 8.230 nan 0.000 0.458 115 R N 0.820 121.339 120.500 0.032 0.000 2.649 115 R HA 0.524 4.863 4.340 -0.000 0.000 0.270 115 R C 0.459 176.768 176.300 0.015 0.000 1.105 115 R CA -0.400 55.711 56.100 0.019 0.000 1.193 115 R CB 0.522 30.833 30.300 0.019 0.000 1.120 115 R HN 0.368 nan 8.270 nan 0.000 0.561 116 A N 0.529 123.355 122.820 0.009 0.000 2.475 116 A HA 0.010 4.330 4.320 -0.000 0.000 0.239 116 A C 0.034 177.624 177.584 0.010 0.000 1.087 116 A CA 0.178 52.219 52.037 0.007 0.000 0.779 116 A CB 0.013 19.015 19.000 0.003 0.000 1.036 116 A HN 0.640 nan 8.150 nan 0.000 0.506 117 D N -0.248 120.158 120.400 0.009 0.000 2.607 117 D HA 0.237 4.876 4.640 -0.000 0.000 0.318 117 D C 1.207 177.511 176.300 0.007 0.000 1.212 117 D CA -0.368 53.638 54.000 0.010 0.000 0.861 117 D CB -0.112 40.696 40.800 0.013 0.000 1.064 117 D HN 0.511 nan 8.370 nan 0.000 0.500 118 R N 0.859 121.362 120.500 0.005 0.000 2.178 118 R HA -0.247 4.093 4.340 -0.000 0.000 0.257 118 R C 1.839 178.142 176.300 0.004 0.000 1.163 118 R CA 1.430 57.532 56.100 0.004 0.000 0.981 118 R CB -0.038 30.263 30.300 0.003 0.000 0.878 118 R HN 0.303 nan 8.270 nan 0.000 0.454 119 K N 0.741 121.143 120.400 0.005 0.000 2.077 119 K HA -0.230 4.090 4.320 -0.000 0.000 0.213 119 K C 2.030 178.632 176.600 0.004 0.000 1.051 119 K CA 1.904 58.194 56.287 0.004 0.000 0.929 119 K CB 0.019 32.521 32.500 0.004 0.000 0.715 119 K HN 0.221 nan 8.250 nan 0.000 0.451 120 R N -0.348 120.155 120.500 0.006 0.000 2.189 120 R HA 0.106 4.446 4.340 -0.000 0.000 0.203 120 R C 2.388 178.692 176.300 0.007 0.000 1.012 120 R CA 0.590 56.694 56.100 0.007 0.000 1.015 120 R CB -0.106 30.200 30.300 0.011 0.000 0.938 120 R HN 0.223 nan 8.270 nan 0.000 0.472 121 I N 1.674 122.248 120.570 0.006 0.000 2.076 121 I HA -0.324 3.846 4.170 -0.000 0.000 0.237 121 I C 1.797 177.915 176.117 0.003 0.000 1.059 121 I CA 1.526 62.828 61.300 0.003 0.000 1.317 121 I CB -0.424 37.577 38.000 0.002 0.000 1.037 121 I HN 0.119 nan 8.210 nan 0.000 0.398 122 D N 0.866 121.267 120.400 0.002 0.000 2.137 122 D HA -0.278 4.362 4.640 -0.000 0.000 0.189 122 D C 2.115 178.416 176.300 0.002 0.000 0.998 122 D CA 2.057 56.058 54.000 0.002 0.000 0.839 122 D CB -0.669 40.132 40.800 0.002 0.000 0.962 122 D HN 0.588 nan 8.370 nan 0.000 0.446 123 Q N 0.721 120.522 119.800 0.003 0.000 2.376 123 Q HA -0.197 4.143 4.340 -0.000 0.000 0.211 123 Q C 0.926 176.929 176.000 0.003 0.000 0.986 123 Q CA 1.681 57.486 55.803 0.003 0.000 0.886 123 Q CB -0.168 28.572 28.738 0.003 0.000 0.927 123 Q HN 0.210 nan 8.270 nan 0.000 0.457 124 D N 0.177 120.579 120.400 0.004 0.000 2.183 124 D HA -0.021 4.619 4.640 -0.000 0.000 0.205 124 D C 1.860 178.161 176.300 0.002 0.000 0.962 124 D CA 0.499 54.501 54.000 0.004 0.000 0.849 124 D CB 0.119 40.922 40.800 0.005 0.000 0.978 124 D HN 0.140 nan 8.370 nan 0.000 0.488 125 R N 0.889 121.390 120.500 0.001 0.000 2.073 125 R HA -0.008 4.332 4.340 -0.000 0.000 0.234 125 R C 2.171 178.472 176.300 0.001 0.000 1.134 125 R CA 1.191 57.291 56.100 0.000 0.000 0.952 125 R CB -0.990 29.309 30.300 -0.000 0.000 0.850 125 R HN 0.167 nan 8.270 nan 0.000 0.433 126 A N 1.484 124.305 122.820 0.001 0.000 1.978 126 A HA -0.090 4.230 4.320 -0.000 0.000 0.220 126 A C 2.089 179.674 177.584 0.001 0.000 1.170 126 A CA 1.707 53.745 52.037 0.001 0.000 0.636 126 A CB -0.492 18.509 19.000 0.001 0.000 0.810 126 A HN 0.360 nan 8.150 nan 0.000 0.448 127 A N 0.556 123.377 122.820 0.002 0.000 2.250 127 A HA 0.166 4.486 4.320 -0.000 0.000 0.208 127 A C 1.389 178.975 177.584 0.002 0.000 1.254 127 A CA 1.174 53.212 52.037 0.002 0.000 0.858 127 A CB -0.705 18.297 19.000 0.004 0.000 0.820 127 A HN 0.707 nan 8.150 nan 0.000 0.484 128 E N 0.677 120.878 120.200 0.001 0.000 2.267 128 E HA -0.264 4.086 4.350 -0.000 0.000 0.197 128 E C 1.339 177.940 176.600 0.001 0.000 0.998 128 E CA 0.890 57.291 56.400 0.001 0.000 0.830 128 E CB -0.548 29.152 29.700 0.000 0.000 0.751 128 E HN 0.513 nan 8.360 nan 0.000 0.491 129 R N 0.524 121.024 120.500 0.001 0.000 3.804 129 R HA -0.281 4.059 4.340 -0.000 0.000 0.286 129 R C 0.027 176.327 176.300 0.001 0.000 1.192 129 R CA 1.147 57.247 56.100 0.001 0.000 0.801 129 R CB -2.772 27.529 30.300 0.001 0.000 1.180 129 R HN 0.595 nan 8.270 nan 0.000 0.509 130 A N 0.447 123.267 122.820 0.000 0.000 2.510 130 A HA 0.422 4.742 4.320 -0.000 0.000 0.232 130 A C 1.054 178.638 177.584 0.000 0.000 1.715 130 A CA 0.818 52.855 52.037 0.000 0.000 1.612 130 A CB -0.684 18.316 19.000 -0.000 0.000 0.795 130 A HN 1.111 nan 8.150 nan 0.000 0.637 131 A N 1.181 124.001 122.820 0.000 0.000 3.453 131 A HA 0.451 4.771 4.320 -0.000 0.000 0.262 131 A C 0.903 178.487 177.584 0.000 0.000 1.026 131 A CA -0.410 51.627 52.037 0.000 0.000 0.938 131 A CB 0.213 19.213 19.000 0.000 0.000 1.246 131 A HN 0.456 nan 8.150 nan 0.000 0.546 132 K N 1.080 121.480 120.400 0.000 0.000 2.353 132 K HA 0.104 4.424 4.320 -0.000 0.000 0.191 132 K C -0.115 176.485 176.600 0.000 0.000 1.102 132 K CA 0.829 57.116 56.287 0.000 0.000 1.131 132 K CB -0.948 31.552 32.500 0.000 0.000 1.566 132 K HN 0.558 nan 8.250 nan 0.000 0.490 133 E N 1.073 121.273 120.200 0.000 0.000 7.289 133 E HA -0.183 4.167 4.350 -0.000 0.000 0.402 133 E C -1.152 175.448 176.600 -0.000 0.000 0.630 133 E CA 0.773 57.173 56.400 -0.000 0.000 0.967 133 E CB -0.608 29.092 29.700 -0.000 0.000 0.933 133 E HN 0.503 nan 8.360 nan 0.000 0.285 134 E N 0.620 120.820 120.200 -0.000 0.000 2.311 134 E HA 0.569 4.919 4.350 -0.000 0.000 0.281 134 E C -0.089 176.510 176.600 -0.000 0.000 0.905 134 E CA 0.098 56.498 56.400 -0.000 0.000 0.778 134 E CB 1.920 31.620 29.700 -0.000 0.000 1.240 134 E HN 0.565 nan 8.360 nan 0.000 0.410 135 A N 2.146 124.966 122.820 -0.000 0.000 3.521 135 A HA -0.148 4.172 4.320 -0.000 0.000 0.195 135 A C 1.392 178.976 177.584 -0.000 0.000 1.335 135 A CA 0.334 52.370 52.037 -0.001 0.000 1.205 135 A CB -0.808 18.192 19.000 -0.001 0.000 0.861 135 A HN 0.450 nan 8.150 nan 0.000 0.397 136 Q N 0.565 120.365 119.800 -0.000 0.000 2.061 136 Q HA 0.014 4.354 4.340 -0.000 0.000 0.204 136 Q C 1.075 177.075 176.000 -0.000 0.000 0.984 136 Q CA 2.495 58.298 55.803 -0.000 0.000 0.846 136 Q CB -0.029 28.709 28.738 -0.000 0.000 0.902 136 Q HN 0.651 nan 8.270 nan 0.000 0.421 137 K N -2.226 118.174 120.400 -0.000 0.000 2.349 137 K HA 0.718 5.038 4.320 -0.000 0.000 0.243 137 K C -1.690 174.910 176.600 -0.000 0.000 1.058 137 K CA -0.440 55.846 56.287 -0.000 0.000 0.871 137 K CB 1.747 34.247 32.500 -0.000 0.000 1.337 137 K HN 0.111 nan 8.250 nan 0.000 0.469 138 A N 0.000 122.820 122.820 -0.000 0.000 2.254 138 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 138 A CA 0.000 nan 52.037 nan 0.000 0.836 138 A CB 0.000 19.000 19.000 -0.000 0.000 0.831 138 A HN 0.000 nan 8.150 nan 0.000 0.486