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 1vdm_1_J DATA FIRST_RESID 1 DATA SEQUENCE MDKVYLTWWQ VDRAIFALAE KLREYKPDVI IGVARGGLIP AVRLSHILGD DATA SEQUENCE IPLKVIDVKF YXXXXXRGEK PVITIPIHGD LKDKRVVIVD DVSDTGKTLE DATA SEQUENCE VVIEEVKKLG AKEIKIACLA MKPWTSVVPD YYVFRTEKWI VFPWEEFPVI DATA SEQUENCE EK 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 0.000 176.289 176.300 -0.019 0.000 1.140 1 M CA 0.000 55.294 55.300 -0.010 0.000 0.988 1 M CB 0.000 32.606 32.600 0.010 0.000 1.302 2 D N 0.874 121.258 120.400 -0.027 0.000 2.144 2 D HA 0.054 4.694 4.640 -0.000 0.000 0.200 2 D C -0.174 176.069 176.300 -0.094 0.000 0.978 2 D CA 1.642 55.617 54.000 -0.042 0.000 0.833 2 D CB 0.268 41.032 40.800 -0.060 0.000 0.961 2 D HN 0.224 nan 8.370 nan 0.000 0.470 3 K N -0.741 119.547 120.400 -0.188 0.000 2.350 3 K HA 0.611 4.931 4.320 -0.000 0.000 0.241 3 K C -1.125 175.215 176.600 -0.434 0.000 0.994 3 K CA -0.901 55.129 56.287 -0.430 0.000 0.839 3 K CB 3.153 35.092 32.500 -0.935 0.000 1.244 3 K HN -0.315 nan 8.250 nan 0.000 0.443 4 V N 2.121 121.693 119.914 -0.570 0.000 2.459 4 V HA 0.307 4.427 4.120 -0.000 0.000 0.295 4 V C -1.390 174.264 176.094 -0.734 0.000 1.029 4 V CA -0.711 61.321 62.300 -0.447 0.000 0.874 4 V CB 0.793 32.394 31.823 -0.370 0.000 0.985 4 V HN 0.579 nan 8.190 nan 0.000 0.438 5 Y N 4.611 124.665 120.300 -0.410 0.000 2.842 5 Y HA 0.511 5.061 4.550 -0.000 0.000 0.334 5 Y C 0.168 175.867 175.900 -0.335 0.000 1.019 5 Y CA -0.782 57.043 58.100 -0.459 0.000 1.258 5 Y CB 0.675 38.839 38.460 -0.493 0.000 1.106 5 Y HN 0.433 nan 8.280 nan 0.000 0.545 6 L N 3.211 124.214 121.223 -0.368 0.000 2.490 6 L HA 0.165 4.505 4.340 -0.000 0.000 0.274 6 L C 0.962 177.719 176.870 -0.189 0.000 1.201 6 L CA -0.034 54.603 54.840 -0.339 0.000 0.869 6 L CB 0.585 42.325 42.059 -0.532 0.000 1.123 6 L HN 0.600 nan 8.230 nan 0.000 0.484 7 T N -2.037 112.493 114.554 -0.041 0.000 2.918 7 T HA 0.136 4.486 4.350 -0.000 0.000 0.283 7 T C 0.860 175.629 174.700 0.114 0.000 1.001 7 T CA -0.569 61.569 62.100 0.063 0.000 1.041 7 T CB 0.785 69.789 68.868 0.228 0.000 1.028 7 T HN 0.548 nan 8.240 nan 0.000 0.511 8 W N -0.253 121.166 121.300 0.197 0.000 2.321 8 W HA -0.027 4.633 4.660 -0.000 0.000 0.306 8 W C 2.058 178.723 176.519 0.243 0.000 1.217 8 W CA 0.478 57.952 57.345 0.214 0.000 1.257 8 W CB -0.364 29.216 29.460 0.201 0.000 1.145 8 W HN 0.894 nan 8.180 nan 0.000 0.509 9 W N 1.082 122.585 121.300 0.338 0.000 2.363 9 W HA -0.190 4.470 4.660 -0.000 0.000 0.296 9 W C 2.155 178.817 176.519 0.237 0.000 1.212 9 W CA 1.915 59.412 57.345 0.253 0.000 1.260 9 W CB -0.474 29.103 29.460 0.194 0.000 1.131 9 W HN -0.050 nan 8.180 nan 0.000 0.530 10 Q N -0.483 119.420 119.800 0.170 0.000 2.083 10 Q HA -0.171 4.169 4.340 -0.000 0.000 0.198 10 Q C 2.175 178.248 176.000 0.121 0.000 0.969 10 Q CA 1.892 57.692 55.803 -0.005 0.000 0.838 10 Q CB -0.547 28.274 28.738 0.139 0.000 0.900 10 Q HN 0.185 nan 8.270 nan 0.000 0.436 11 V N 1.601 121.630 119.914 0.192 0.000 2.295 11 V HA -0.245 3.875 4.120 -0.000 0.000 0.246 11 V C 1.501 177.700 176.094 0.175 0.000 1.049 11 V CA 1.937 64.413 62.300 0.293 0.000 1.024 11 V CB -0.438 31.582 31.823 0.328 0.000 0.648 11 V HN 0.326 nan 8.190 nan 0.000 0.447 12 D N -0.302 120.164 120.400 0.111 0.000 2.178 12 D HA -0.122 4.518 4.640 -0.000 0.000 0.201 12 D C 2.382 178.624 176.300 -0.096 0.000 0.980 12 D CA 0.865 54.857 54.000 -0.014 0.000 0.842 12 D CB -0.229 40.591 40.800 0.033 0.000 0.948 12 D HN 0.256 nan 8.370 nan 0.000 0.472 13 R N 0.417 120.805 120.500 -0.185 0.000 2.153 13 R HA 0.145 4.485 4.340 -0.000 0.000 0.218 13 R C 2.015 178.286 176.300 -0.050 0.000 1.072 13 R CA 0.655 56.668 56.100 -0.145 0.000 0.990 13 R CB -0.475 29.523 30.300 -0.503 0.000 0.889 13 R HN 0.125 nan 8.270 nan 0.000 0.452 14 A N 1.339 124.127 122.820 -0.053 0.000 1.855 14 A HA -0.076 4.244 4.320 -0.000 0.000 0.215 14 A C 2.251 179.809 177.584 -0.043 0.000 1.191 14 A CA 0.950 52.925 52.037 -0.104 0.000 0.613 14 A CB -0.492 18.435 19.000 -0.121 0.000 0.829 14 A HN 0.148 nan 8.150 nan 0.000 0.442 15 I N -1.630 118.931 120.570 -0.016 0.000 2.248 15 I HA -0.271 3.899 4.170 -0.000 0.000 0.248 15 I C 2.257 178.354 176.117 -0.034 0.000 1.107 15 I CA 1.368 62.640 61.300 -0.048 0.000 1.373 15 I CB -0.347 37.592 38.000 -0.101 0.000 1.055 15 I HN 0.271 nan 8.210 nan 0.000 0.418 16 F N 0.897 120.829 119.950 -0.030 0.000 2.186 16 F HA -0.120 4.407 4.527 -0.000 0.000 0.299 16 F C 2.548 178.318 175.800 -0.050 0.000 1.090 16 F CA 1.083 59.064 58.000 -0.032 0.000 1.307 16 F CB -0.905 38.076 39.000 -0.032 0.000 1.019 16 F HN -0.007 nan 8.300 nan 0.000 0.489 17 A N -0.087 122.811 122.820 0.130 0.000 1.898 17 A HA -0.104 4.216 4.320 -0.000 0.000 0.216 17 A C 2.310 179.886 177.584 -0.013 0.000 1.181 17 A CA 1.235 53.289 52.037 0.028 0.000 0.620 17 A CB -1.035 17.947 19.000 -0.030 0.000 0.819 17 A HN 0.345 nan 8.150 nan 0.000 0.442 18 L N -0.655 120.549 121.223 -0.032 0.000 2.042 18 L HA -0.229 4.111 4.340 -0.000 0.000 0.210 18 L C 3.115 179.918 176.870 -0.110 0.000 1.076 18 L CA 1.151 55.942 54.840 -0.081 0.000 0.749 18 L CB -0.571 41.452 42.059 -0.060 0.000 0.893 18 L HN 0.447 nan 8.230 nan 0.000 0.432 19 A N -0.298 122.502 122.820 -0.032 0.000 1.940 19 A HA -0.264 4.056 4.320 -0.000 0.000 0.219 19 A C 2.182 179.752 177.584 -0.023 0.000 1.176 19 A CA 1.931 53.959 52.037 -0.014 0.000 0.631 19 A CB -0.458 18.586 19.000 0.074 0.000 0.814 19 A HN 0.386 nan 8.150 nan 0.000 0.446 20 E N 0.364 120.561 120.200 -0.004 0.000 2.110 20 E HA -0.158 4.192 4.350 -0.000 0.000 0.193 20 E C 1.854 178.424 176.600 -0.049 0.000 0.988 20 E CA 1.450 57.842 56.400 -0.014 0.000 0.804 20 E CB -0.106 29.591 29.700 -0.005 0.000 0.745 20 E HN 0.435 nan 8.360 nan 0.000 0.458 21 K N 0.039 120.376 120.400 -0.105 0.000 2.076 21 K HA 0.026 4.346 4.320 -0.000 0.000 0.204 21 K C 2.281 178.730 176.600 -0.252 0.000 1.051 21 K CA 0.636 56.837 56.287 -0.144 0.000 0.949 21 K CB -0.530 31.871 32.500 -0.164 0.000 0.726 21 K HN 0.256 nan 8.250 nan 0.000 0.443 22 L N 0.725 121.728 121.223 -0.366 0.000 2.353 22 L HA -0.106 4.234 4.340 -0.000 0.000 0.220 22 L C 2.520 179.363 176.870 -0.046 0.000 1.133 22 L CA 0.613 55.289 54.840 -0.274 0.000 0.798 22 L CB -0.279 41.645 42.059 -0.225 0.000 0.922 22 L HN 0.094 nan 8.230 nan 0.000 0.445 23 R N 0.302 120.777 120.500 -0.042 0.000 2.115 23 R HA -0.169 4.171 4.340 -0.000 0.000 0.230 23 R C 2.221 178.532 176.300 0.017 0.000 1.111 23 R CA 1.113 57.209 56.100 -0.006 0.000 0.976 23 R CB -0.093 30.203 30.300 -0.006 0.000 0.870 23 R HN 0.234 nan 8.270 nan 0.000 0.445 24 E N -0.908 119.315 120.200 0.039 0.000 2.427 24 E HA -0.180 4.170 4.350 -0.000 0.000 0.196 24 E C 0.610 177.291 176.600 0.135 0.000 1.028 24 E CA 0.579 57.022 56.400 0.072 0.000 0.864 24 E CB 0.146 29.896 29.700 0.082 0.000 0.813 24 E HN 0.437 nan 8.360 nan 0.000 0.514 25 Y N 1.232 121.539 120.300 0.011 0.000 2.500 25 Y HA 0.151 4.701 4.550 -0.000 0.000 0.270 25 Y C -0.104 175.806 175.900 0.018 0.000 1.134 25 Y CA 0.307 58.430 58.100 0.040 0.000 1.293 25 Y CB 0.277 38.786 38.460 0.082 0.000 1.063 25 Y HN -0.234 nan 8.280 nan 0.000 0.534 26 K N 1.057 121.386 120.400 -0.118 0.000 4.040 26 K HA -0.197 4.123 4.320 -0.000 0.000 0.279 26 K C -2.787 173.626 176.600 -0.311 0.000 0.890 26 K CA 0.550 56.728 56.287 -0.181 0.000 0.782 26 K CB -1.255 31.154 32.500 -0.151 0.000 1.613 26 K HN 0.316 nan 8.250 nan 0.000 0.440 27 P HA 0.050 nan 4.420 nan 0.000 0.272 27 P C -0.004 177.235 177.300 -0.101 0.000 1.230 27 P CA -0.260 62.752 63.100 -0.147 0.000 0.788 27 P CB 0.693 32.423 31.700 0.049 0.000 0.949 28 D N -0.669 119.689 120.400 -0.071 0.000 2.455 28 D HA 0.136 4.776 4.640 -0.000 0.000 0.228 28 D C 0.041 176.330 176.300 -0.018 0.000 1.070 28 D CA 0.773 54.743 54.000 -0.049 0.000 0.881 28 D CB 0.529 41.299 40.800 -0.050 0.000 1.087 28 D HN 0.053 nan 8.370 nan 0.000 0.498 29 V N 0.915 120.831 119.914 0.004 0.000 3.147 29 V HA 0.454 4.574 4.120 -0.000 0.000 0.306 29 V C -0.834 175.282 176.094 0.035 0.000 1.209 29 V CA -0.847 61.463 62.300 0.016 0.000 1.023 29 V CB 3.249 35.083 31.823 0.018 0.000 1.059 29 V HN -0.143 nan 8.190 nan 0.000 0.435 30 I N 3.243 123.829 120.570 0.026 0.000 2.466 30 I HA 0.510 4.680 4.170 -0.000 0.000 0.289 30 I C -1.062 175.067 176.117 0.019 0.000 1.026 30 I CA -0.400 60.917 61.300 0.028 0.000 1.078 30 I CB 1.993 40.003 38.000 0.016 0.000 1.249 30 I HN 0.433 nan 8.210 nan 0.000 0.429 31 I N 5.677 126.261 120.570 0.022 0.000 2.354 31 I HA 0.348 4.518 4.170 -0.000 0.000 0.286 31 I C 0.607 176.725 176.117 0.001 0.000 1.007 31 I CA -0.400 60.907 61.300 0.012 0.000 1.167 31 I CB 1.504 39.515 38.000 0.018 0.000 1.320 31 I HN 0.596 nan 8.210 nan 0.000 0.458 32 G N 6.101 114.893 108.800 -0.014 0.000 2.320 32 G HA2 0.475 4.435 3.960 -0.000 0.000 0.300 32 G HA3 0.475 4.435 3.960 -0.000 0.000 0.300 32 G C -0.311 174.568 174.900 -0.035 0.000 1.126 32 G CA -0.303 44.777 45.100 -0.033 0.000 0.896 32 G HN 0.348 nan 8.290 nan 0.000 0.436 33 V N 2.355 122.249 119.914 -0.033 0.000 2.488 33 V HA 0.472 4.592 4.120 -0.000 0.000 0.277 33 V C 1.023 177.093 176.094 -0.040 0.000 1.046 33 V CA -0.607 61.678 62.300 -0.025 0.000 0.986 33 V CB 0.774 32.593 31.823 -0.007 0.000 0.989 33 V HN 0.957 nan 8.190 nan 0.000 0.475 34 A N 5.037 127.838 122.820 -0.031 0.000 2.371 34 A HA 0.459 4.779 4.320 -0.000 0.000 0.257 34 A C 1.032 178.615 177.584 -0.003 0.000 1.089 34 A CA -0.262 51.756 52.037 -0.032 0.000 0.794 34 A CB 0.251 19.238 19.000 -0.022 0.000 1.029 34 A HN 0.898 nan 8.150 nan 0.000 0.488 35 R N 1.600 122.103 120.500 0.006 0.000 2.265 35 R HA 0.066 4.406 4.340 -0.000 0.000 0.194 35 R C 2.103 178.320 176.300 -0.140 0.000 0.931 35 R CA 0.839 56.911 56.100 -0.047 0.000 1.032 35 R CB 0.104 30.404 30.300 -0.001 0.000 0.980 35 R HN 0.846 nan 8.270 nan 0.000 0.497 36 G N 0.065 108.827 108.800 -0.064 0.000 2.450 36 G HA2 -0.215 3.745 3.960 -0.000 0.000 0.220 36 G HA3 -0.215 3.745 3.960 -0.000 0.000 0.220 36 G C 1.257 175.993 174.900 -0.273 0.000 1.130 36 G CA 0.913 45.965 45.100 -0.080 0.000 0.760 36 G HN 0.440 nan 8.290 nan 0.000 0.557 37 G N -0.003 108.682 108.800 -0.191 0.000 2.939 37 G HA2 0.183 4.143 3.960 -0.000 0.000 0.210 37 G HA3 0.183 4.143 3.960 -0.000 0.000 0.210 37 G C 1.626 176.397 174.900 -0.215 0.000 1.160 37 G CA -0.043 44.952 45.100 -0.176 0.000 0.770 37 G HN 0.394 nan 8.290 nan 0.000 0.543 38 L N 0.248 121.317 121.223 -0.257 0.000 1.970 38 L HA -0.086 4.254 4.340 -0.000 0.000 0.212 38 L C 2.779 179.504 176.870 -0.243 0.000 1.071 38 L CA 1.144 55.857 54.840 -0.213 0.000 0.751 38 L CB -0.411 41.529 42.059 -0.198 0.000 0.889 38 L HN 0.168 nan 8.230 nan 0.000 0.432 39 I N -0.289 120.041 120.570 -0.400 0.000 2.163 39 I HA -0.232 3.938 4.170 -0.000 0.000 0.243 39 I C -0.338 175.651 176.117 -0.214 0.000 1.085 39 I CA 1.595 62.694 61.300 -0.336 0.000 1.347 39 I CB -1.398 36.284 38.000 -0.530 0.000 1.044 39 I HN 0.227 nan 8.210 nan 0.000 0.408 40 P HA -0.073 nan 4.420 nan 0.000 0.221 40 P C 1.394 178.649 177.300 -0.074 0.000 1.150 40 P CA 1.365 64.411 63.100 -0.090 0.000 0.800 40 P CB 0.039 31.713 31.700 -0.044 0.000 0.787 41 A N -0.515 122.251 122.820 -0.090 0.000 1.873 41 A HA -0.129 4.191 4.320 -0.000 0.000 0.215 41 A C 2.315 179.873 177.584 -0.043 0.000 1.186 41 A CA 1.537 53.540 52.037 -0.056 0.000 0.616 41 A CB -1.661 17.304 19.000 -0.059 0.000 0.823 41 A HN -0.021 nan 8.150 nan 0.000 0.442 42 V N 0.330 120.209 119.914 -0.059 0.000 2.231 42 V HA -0.332 3.788 4.120 -0.000 0.000 0.248 42 V C 2.729 178.815 176.094 -0.014 0.000 1.054 42 V CA 2.488 64.766 62.300 -0.036 0.000 1.015 42 V CB -0.802 30.988 31.823 -0.055 0.000 0.638 42 V HN 0.541 nan 8.190 nan 0.000 0.444 43 R N -0.670 119.806 120.500 -0.040 0.000 2.081 43 R HA -0.119 4.221 4.340 -0.000 0.000 0.235 43 R C 2.305 178.597 176.300 -0.013 0.000 1.131 43 R CA 1.491 57.564 56.100 -0.045 0.000 0.960 43 R CB -0.511 29.726 30.300 -0.105 0.000 0.856 43 R HN 0.425 nan 8.270 nan 0.000 0.436 44 L N 0.252 121.460 121.223 -0.024 0.000 2.083 44 L HA -0.209 4.131 4.340 -0.000 0.000 0.209 44 L C 2.744 179.623 176.870 0.014 0.000 1.083 44 L CA 1.203 56.037 54.840 -0.009 0.000 0.752 44 L CB -0.490 41.558 42.059 -0.018 0.000 0.899 44 L HN 0.242 nan 8.230 nan 0.000 0.433 45 S N -0.941 114.768 115.700 0.016 0.000 2.359 45 S HA -0.315 4.155 4.470 -0.000 0.000 0.223 45 S C 2.193 176.808 174.600 0.025 0.000 1.039 45 S CA 1.661 59.871 58.200 0.017 0.000 1.042 45 S CB -0.401 62.810 63.200 0.018 0.000 0.915 45 S HN 0.513 nan 8.310 nan 0.000 0.439 46 H N 0.885 119.946 119.070 -0.016 0.000 2.321 46 H HA 0.004 4.560 4.556 0.000 0.000 0.300 46 H C 2.223 177.557 175.328 0.011 0.000 1.087 46 H CA 1.979 58.024 56.048 -0.005 0.000 1.319 46 H CB -0.513 29.244 29.762 -0.008 0.000 1.379 46 H HN 0.491 nan 8.280 nan 0.000 0.501 47 I N 0.807 121.478 120.570 0.168 0.000 2.264 47 I HA -0.287 3.883 4.170 -0.000 0.000 0.248 47 I C 2.208 178.358 176.117 0.054 0.000 1.111 47 I CA 0.926 62.313 61.300 0.146 0.000 1.382 47 I CB -0.180 37.907 38.000 0.144 0.000 1.060 47 I HN 0.175 nan 8.210 nan 0.000 0.418 48 L N 0.391 121.623 121.223 0.015 0.000 2.599 48 L HA 0.147 4.487 4.340 -0.000 0.000 0.230 48 L C 1.177 178.023 176.870 -0.039 0.000 1.141 48 L CA 0.531 55.367 54.840 -0.007 0.000 0.877 48 L CB -0.284 41.772 42.059 -0.007 0.000 1.009 48 L HN 0.521 nan 8.230 nan 0.000 0.447 49 G N -0.316 108.436 108.800 -0.081 0.000 2.155 49 G HA2 -0.201 3.759 3.960 -0.000 0.000 0.135 49 G HA3 -0.201 3.759 3.960 -0.000 0.000 0.135 49 G C 0.009 174.828 174.900 -0.134 0.000 1.023 49 G CA -0.308 44.726 45.100 -0.110 0.000 0.688 49 G HN 0.414 nan 8.290 nan 0.000 0.499 50 D N -0.738 119.556 120.400 -0.176 0.000 2.723 50 D HA -0.201 4.439 4.640 -0.000 0.000 0.236 50 D C 0.999 177.258 176.300 -0.068 0.000 1.138 50 D CA 1.342 55.261 54.000 -0.135 0.000 0.676 50 D CB -1.133 39.575 40.800 -0.154 0.000 1.069 50 D HN 1.463 nan 8.370 nan 0.000 0.430 51 I N -2.585 117.955 120.570 -0.050 0.000 2.575 51 I HA 0.386 4.556 4.170 -0.000 0.000 0.285 51 I C -1.669 174.437 176.117 -0.019 0.000 1.085 51 I CA -1.686 59.595 61.300 -0.032 0.000 1.403 51 I CB 0.624 38.608 38.000 -0.026 0.000 1.409 51 I HN -0.199 nan 8.210 nan 0.000 0.557 52 P HA -0.059 nan 4.420 nan 0.000 0.268 52 P C -0.963 176.338 177.300 0.002 0.000 1.189 52 P CA 0.003 63.101 63.100 -0.004 0.000 0.771 52 P CB 0.769 32.468 31.700 -0.001 0.000 0.822 53 L N 2.705 123.931 121.223 0.005 0.000 2.376 53 L HA 0.445 4.785 4.340 -0.000 0.000 0.275 53 L C -0.456 176.419 176.870 0.009 0.000 0.987 53 L CA -0.439 54.403 54.840 0.004 0.000 0.828 53 L CB 1.445 43.503 42.059 -0.002 0.000 1.249 53 L HN 0.151 nan 8.230 nan 0.000 0.409 54 K N 3.805 124.212 120.400 0.012 0.000 2.166 54 K HA 0.735 5.055 4.320 -0.000 0.000 0.245 54 K C -1.222 175.381 176.600 0.006 0.000 0.967 54 K CA -0.746 55.552 56.287 0.019 0.000 0.863 54 K CB 2.551 35.066 32.500 0.025 0.000 1.107 54 K HN 0.409 nan 8.250 nan 0.000 0.436 55 V N 2.410 122.327 119.914 0.006 0.000 2.735 55 V HA 0.538 4.658 4.120 -0.000 0.000 0.310 55 V C -0.562 175.529 176.094 -0.005 0.000 1.061 55 V CA -0.963 61.332 62.300 -0.008 0.000 0.913 55 V CB 2.201 34.014 31.823 -0.018 0.000 1.005 55 V HN 0.704 nan 8.190 nan 0.000 0.428 56 I N 2.787 123.348 120.570 -0.014 0.000 2.607 56 I HA 0.549 4.719 4.170 -0.000 0.000 0.290 56 I C -1.893 174.207 176.117 -0.027 0.000 1.129 56 I CA -0.301 60.988 61.300 -0.018 0.000 1.042 56 I CB 2.164 40.154 38.000 -0.016 0.000 1.242 56 I HN 0.634 nan 8.210 nan 0.000 0.421 57 D N 6.733 127.112 120.400 -0.036 0.000 2.471 57 D HA 0.401 5.041 4.640 -0.000 0.000 0.245 57 D C -1.296 174.957 176.300 -0.079 0.000 1.116 57 D CA -0.094 53.882 54.000 -0.040 0.000 0.853 57 D CB 1.926 42.710 40.800 -0.027 0.000 1.123 57 D HN 0.162 nan 8.370 nan 0.000 0.540 58 V N 4.257 124.114 119.914 -0.095 0.000 2.370 58 V HA 0.420 4.540 4.120 -0.000 0.000 0.283 58 V C 0.294 176.240 176.094 -0.246 0.000 1.023 58 V CA -0.635 61.542 62.300 -0.205 0.000 0.857 58 V CB 1.477 33.176 31.823 -0.206 0.000 0.985 58 V HN 0.330 nan 8.190 nan 0.000 0.443 59 K N 3.361 123.542 120.400 -0.366 0.000 2.221 59 K HA 0.750 5.070 4.320 -0.000 0.000 0.243 59 K C -1.322 174.924 176.600 -0.590 0.000 0.968 59 K CA -0.401 55.705 56.287 -0.301 0.000 0.846 59 K CB 1.570 33.944 32.500 -0.211 0.000 1.141 59 K HN 0.420 nan 8.250 nan 0.000 0.434 60 F N 2.009 121.904 119.950 -0.092 0.000 2.507 60 F HA 0.425 4.952 4.527 -0.000 0.000 0.328 60 F C -0.368 175.528 175.800 0.160 0.000 1.136 60 F CA -0.549 57.419 58.000 -0.053 0.000 0.930 60 F CB 0.963 39.964 39.000 0.003 0.000 1.166 60 F HN 0.405 nan 8.300 nan 0.000 0.436 68 G N 1.452 110.271 108.800 0.031 0.000 2.631 68 G HA2 -0.167 3.793 3.960 -0.000 0.000 0.504 68 G HA3 -0.167 3.793 3.960 -0.000 0.000 0.504 68 G C -1.307 173.626 174.900 0.056 0.000 1.306 68 G CA -0.166 44.954 45.100 0.034 0.000 0.897 68 G HN 0.919 nan 8.290 nan 0.000 0.520 69 E N -0.043 120.193 120.200 0.061 0.000 2.216 69 E HA 0.593 4.943 4.350 -0.000 0.000 0.279 69 E C -0.209 176.471 176.600 0.132 0.000 0.997 69 E CA -0.696 55.766 56.400 0.104 0.000 0.817 69 E CB 0.933 30.677 29.700 0.074 0.000 1.096 69 E HN 0.618 nan 8.360 nan 0.000 0.393 70 K N 5.555 126.052 120.400 0.162 0.000 2.535 70 K HA 0.397 4.717 4.320 -0.000 0.000 0.250 70 K C -2.682 173.932 176.600 0.023 0.000 0.948 70 K CA -2.186 54.165 56.287 0.107 0.000 0.796 70 K CB 1.754 34.281 32.500 0.045 0.000 1.216 70 K HN 0.313 nan 8.250 nan 0.000 0.432 71 P HA 0.069 nan 4.420 nan 0.000 0.271 71 P C -0.873 176.175 177.300 -0.420 0.000 1.216 71 P CA -0.374 62.420 63.100 -0.510 0.000 0.771 71 P CB 1.120 32.563 31.700 -0.428 0.000 0.864 72 V N 5.042 124.620 119.914 -0.560 0.000 2.577 72 V HA 0.299 4.419 4.120 -0.000 0.000 0.303 72 V C 0.455 176.328 176.094 -0.368 0.000 1.042 72 V CA -0.630 61.408 62.300 -0.437 0.000 0.872 72 V CB 1.977 33.441 31.823 -0.599 0.000 0.998 72 V HN 0.404 nan 8.190 nan 0.000 0.423 73 I N 4.629 125.057 120.570 -0.237 0.000 2.269 73 I HA 0.126 4.296 4.170 -0.000 0.000 0.293 73 I C 1.787 177.831 176.117 -0.121 0.000 1.106 73 I CA 0.009 61.206 61.300 -0.171 0.000 1.248 73 I CB 1.305 39.233 38.000 -0.119 0.000 1.444 73 I HN 0.889 nan 8.210 nan 0.000 0.497 74 T N 3.872 118.358 114.554 -0.114 0.000 2.821 74 T HA 0.056 4.406 4.350 -0.000 0.000 0.267 74 T C 0.746 175.426 174.700 -0.033 0.000 1.046 74 T CA 0.973 63.039 62.100 -0.056 0.000 1.139 74 T CB 0.054 68.905 68.868 -0.029 0.000 0.871 74 T HN 0.376 nan 8.240 nan 0.000 0.454 75 I N 3.329 123.877 120.570 -0.038 0.000 2.468 75 I HA 0.385 4.555 4.170 -0.000 0.000 0.284 75 I C -2.668 173.437 176.117 -0.019 0.000 1.038 75 I CA -2.771 58.516 61.300 -0.021 0.000 1.083 75 I CB 2.680 40.669 38.000 -0.018 0.000 1.223 75 I HN 0.036 nan 8.210 nan 0.000 0.443 76 P HA 0.333 nan 4.420 nan 0.000 0.279 76 P C -0.328 176.989 177.300 0.029 0.000 1.252 76 P CA -0.355 62.747 63.100 0.004 0.000 0.811 76 P CB 1.490 33.196 31.700 0.010 0.000 1.035 77 I N 1.885 122.469 120.570 0.023 0.000 2.588 77 I HA 0.055 4.225 4.170 -0.000 0.000 0.283 77 I C 1.332 177.494 176.117 0.075 0.000 1.119 77 I CA 0.071 61.395 61.300 0.040 0.000 1.419 77 I CB -0.106 37.904 38.000 0.016 0.000 1.394 77 I HN 0.386 nan 8.210 nan 0.000 0.562 78 H N 5.085 124.148 119.070 -0.013 0.000 2.467 78 H HA 0.463 5.019 4.556 -0.000 0.000 0.326 78 H C 0.304 175.627 175.328 -0.009 0.000 1.094 78 H CA 0.729 56.770 56.048 -0.011 0.000 1.253 78 H CB 1.327 31.082 29.762 -0.011 0.000 1.439 78 H HN 0.858 nan 8.280 nan 0.000 0.479 79 G N 4.060 112.633 108.800 -0.379 0.000 2.627 79 G HA2 -0.185 3.775 3.960 -0.000 0.000 0.214 79 G HA3 -0.185 3.775 3.960 -0.000 0.000 0.214 79 G C -0.990 173.835 174.900 -0.124 0.000 1.331 79 G CA -0.083 44.880 45.100 -0.228 0.000 0.891 79 G HN 0.835 nan 8.290 nan 0.000 0.539 80 D N -1.049 119.305 120.400 -0.077 0.000 2.477 80 D HA 0.588 5.228 4.640 -0.000 0.000 0.234 80 D C 0.567 176.850 176.300 -0.028 0.000 1.048 80 D CA -0.831 53.139 54.000 -0.050 0.000 0.959 80 D CB 1.474 42.246 40.800 -0.047 0.000 1.408 80 D HN 0.728 nan 8.370 nan 0.000 0.496 81 L N -0.070 121.143 121.223 -0.017 0.000 3.202 81 L HA 0.215 4.555 4.340 -0.000 0.000 0.278 81 L C 0.739 177.607 176.870 -0.005 0.000 1.268 81 L CA -0.658 54.178 54.840 -0.006 0.000 1.034 81 L CB 0.154 42.215 42.059 0.004 0.000 1.407 81 L HN 0.103 nan 8.230 nan 0.000 0.581 82 K N 1.818 122.212 120.400 -0.010 0.000 2.472 82 K HA -0.055 4.265 4.320 -0.000 0.000 0.280 82 K C 0.243 176.839 176.600 -0.007 0.000 1.028 82 K CA 0.812 57.094 56.287 -0.008 0.000 1.045 82 K CB 0.482 32.975 32.500 -0.012 0.000 0.902 82 K HN 0.240 nan 8.250 nan 0.000 0.478 83 D N 0.969 121.367 120.400 -0.004 0.000 2.837 83 D HA -0.176 4.464 4.640 -0.000 0.000 0.195 83 D C -0.248 176.046 176.300 -0.009 0.000 1.033 83 D CA 1.244 55.240 54.000 -0.006 0.000 1.021 83 D CB -0.321 40.473 40.800 -0.010 0.000 1.101 83 D HN 0.462 nan 8.370 nan 0.000 0.431 84 K N 0.967 121.363 120.400 -0.006 0.000 2.237 84 K HA 0.286 4.606 4.320 -0.000 0.000 0.270 84 K C 0.786 177.386 176.600 0.001 0.000 1.015 84 K CA -0.087 56.194 56.287 -0.010 0.000 0.949 84 K CB 0.705 33.204 32.500 -0.003 0.000 0.976 84 K HN 0.191 nan 8.250 nan 0.000 0.472 85 R N 1.592 122.074 120.500 -0.030 0.000 2.235 85 R HA 0.255 4.595 4.340 -0.000 0.000 0.338 85 R C -0.190 176.148 176.300 0.064 0.000 1.087 85 R CA -0.513 55.571 56.100 -0.026 0.000 0.948 85 R CB 0.383 30.511 30.300 -0.287 0.000 1.099 85 R HN 0.188 nan 8.270 nan 0.000 0.483 86 V N 3.315 123.325 119.914 0.160 0.000 2.743 86 V HA 0.338 4.458 4.120 -0.000 0.000 0.301 86 V C 0.213 176.454 176.094 0.245 0.000 1.057 86 V CA -0.712 61.683 62.300 0.158 0.000 1.006 86 V CB 2.081 33.961 31.823 0.095 0.000 1.024 86 V HN 0.386 nan 8.190 nan 0.000 0.473 87 V N 4.819 124.839 119.914 0.176 0.000 2.482 87 V HA 0.449 4.569 4.120 -0.000 0.000 0.295 87 V C -0.353 175.790 176.094 0.080 0.000 1.026 87 V CA -0.320 62.068 62.300 0.147 0.000 0.856 87 V CB 1.628 33.548 31.823 0.162 0.000 1.001 87 V HN 0.650 nan 8.190 nan 0.000 0.424 88 I N 5.273 125.880 120.570 0.062 0.000 2.325 88 I HA 0.395 4.565 4.170 -0.000 0.000 0.291 88 I C -0.322 175.818 176.117 0.039 0.000 1.019 88 I CA -0.465 60.860 61.300 0.042 0.000 1.302 88 I CB 1.544 39.566 38.000 0.036 0.000 1.401 88 I HN 0.262 nan 8.210 nan 0.000 0.485 89 V N 5.697 125.624 119.914 0.023 0.000 2.459 89 V HA 0.481 4.601 4.120 -0.000 0.000 0.295 89 V C -0.513 175.580 176.094 -0.003 0.000 1.029 89 V CA -0.290 62.018 62.300 0.014 0.000 0.874 89 V CB 1.837 33.658 31.823 -0.003 0.000 0.985 89 V HN 0.689 nan 8.190 nan 0.000 0.438 90 D N 1.321 121.725 120.400 0.007 0.000 2.583 90 D HA 0.321 4.961 4.640 -0.000 0.000 0.248 90 D C 0.250 176.544 176.300 -0.010 0.000 1.209 90 D CA -0.357 53.637 54.000 -0.010 0.000 0.848 90 D CB 2.215 43.022 40.800 0.013 0.000 1.431 90 D HN 0.538 nan 8.370 nan 0.000 0.436 91 D N 0.197 120.553 120.400 -0.072 0.000 2.085 91 D HA -0.017 4.623 4.640 -0.000 0.000 0.199 91 D C 0.607 176.924 176.300 0.027 0.000 0.981 91 D CA 0.808 54.693 54.000 -0.191 0.000 0.834 91 D CB -0.043 40.335 40.800 -0.703 0.000 0.992 91 D HN 0.082 nan 8.370 nan 0.000 0.457 92 V N -0.708 119.256 119.914 0.083 0.000 2.841 92 V HA 0.447 4.567 4.120 -0.000 0.000 0.310 92 V C -1.335 174.809 176.094 0.085 0.000 1.090 92 V CA -0.896 61.508 62.300 0.173 0.000 0.930 92 V CB 2.158 34.166 31.823 0.307 0.000 1.014 92 V HN 0.244 nan 8.190 nan 0.000 0.425 93 S N 4.146 119.865 115.700 0.033 0.000 2.466 93 S HA 0.285 4.755 4.470 -0.000 0.000 0.313 93 S C 0.195 174.785 174.600 -0.018 0.000 1.078 93 S CA -0.341 57.861 58.200 0.003 0.000 1.115 93 S CB 0.540 63.718 63.200 -0.037 0.000 1.006 93 S HN 0.939 nan 8.310 nan 0.000 0.487 94 D N 3.134 123.555 120.400 0.036 0.000 2.296 94 D HA -0.035 4.605 4.640 -0.000 0.000 0.248 94 D C 2.147 178.554 176.300 0.178 0.000 1.162 94 D CA 1.980 56.027 54.000 0.078 0.000 0.956 94 D CB -0.370 40.492 40.800 0.103 0.000 1.011 94 D HN 0.588 nan 8.370 nan 0.000 0.404 95 T N -3.259 111.388 114.554 0.155 0.000 2.894 95 T HA 0.281 4.631 4.350 -0.000 0.000 0.258 95 T C 1.687 176.438 174.700 0.086 0.000 1.043 95 T CA 1.565 63.749 62.100 0.140 0.000 1.141 95 T CB 0.180 69.052 68.868 0.007 0.000 0.873 95 T HN 0.440 nan 8.240 nan 0.000 0.449 96 G N 1.865 110.697 108.800 0.053 0.000 2.211 96 G HA2 -0.266 3.694 3.960 -0.000 0.000 0.201 96 G HA3 -0.266 3.694 3.960 -0.000 0.000 0.201 96 G C 0.885 175.815 174.900 0.049 0.000 0.997 96 G CA 0.583 45.711 45.100 0.046 0.000 0.652 96 G HN 0.803 nan 8.290 nan 0.000 0.500 97 K N -0.098 120.320 120.400 0.030 0.000 2.209 97 K HA 0.046 4.366 4.320 -0.000 0.000 0.204 97 K C 2.011 178.737 176.600 0.210 0.000 1.048 97 K CA 1.942 58.267 56.287 0.064 0.000 0.940 97 K CB -0.396 32.065 32.500 -0.066 0.000 0.729 97 K HN 0.211 nan 8.250 nan 0.000 0.451 98 T N 1.598 116.279 114.554 0.212 0.000 2.851 98 T HA 0.087 4.437 4.350 -0.000 0.000 0.262 98 T C 1.703 176.483 174.700 0.133 0.000 1.043 98 T CA 0.763 63.025 62.100 0.269 0.000 1.140 98 T CB -0.104 68.910 68.868 0.243 0.000 0.872 98 T HN 0.134 nan 8.240 nan 0.000 0.446 99 L N 0.704 121.983 121.223 0.093 0.000 2.191 99 L HA -0.075 4.265 4.340 -0.000 0.000 0.212 99 L C 2.609 179.510 176.870 0.051 0.000 1.103 99 L CA 1.280 56.155 54.840 0.059 0.000 0.769 99 L CB -0.381 41.705 42.059 0.046 0.000 0.908 99 L HN 0.357 nan 8.230 nan 0.000 0.438 100 E N -0.560 119.678 120.200 0.063 0.000 2.072 100 E HA -0.177 4.173 4.350 -0.000 0.000 0.191 100 E C 2.258 178.884 176.600 0.043 0.000 0.985 100 E CA 1.136 57.566 56.400 0.050 0.000 0.801 100 E CB 0.078 29.811 29.700 0.054 0.000 0.750 100 E HN 0.238 nan 8.360 nan 0.000 0.452 101 V N 0.754 120.701 119.914 0.056 0.000 2.343 101 V HA -0.232 3.888 4.120 -0.000 0.000 0.247 101 V C 2.274 178.369 176.094 0.001 0.000 1.051 101 V CA 1.297 63.608 62.300 0.019 0.000 1.036 101 V CB -0.298 31.519 31.823 -0.011 0.000 0.654 101 V HN 0.153 nan 8.190 nan 0.000 0.451 102 V N -0.245 119.675 119.914 0.010 0.000 2.427 102 V HA -0.213 3.907 4.120 -0.000 0.000 0.248 102 V C 2.146 178.245 176.094 0.009 0.000 1.051 102 V CA 1.883 64.186 62.300 0.004 0.000 1.048 102 V CB -0.475 31.355 31.823 0.012 0.000 0.666 102 V HN 0.453 nan 8.190 nan 0.000 0.456 103 I N -0.013 120.566 120.570 0.016 0.000 2.315 103 I HA -0.220 3.950 4.170 -0.000 0.000 0.248 103 I C 2.497 178.621 176.117 0.011 0.000 1.117 103 I CA 1.507 62.816 61.300 0.016 0.000 1.404 103 I CB -0.339 37.671 38.000 0.018 0.000 1.071 103 I HN 0.400 nan 8.210 nan 0.000 0.419 104 E N 0.506 120.711 120.200 0.008 0.000 2.072 104 E HA -0.192 4.158 4.350 -0.000 0.000 0.191 104 E C 2.091 178.690 176.600 -0.002 0.000 0.985 104 E CA 0.830 57.232 56.400 0.003 0.000 0.801 104 E CB -0.005 29.696 29.700 0.002 0.000 0.750 104 E HN 0.355 nan 8.360 nan 0.000 0.452 105 E N 0.524 120.721 120.200 -0.006 0.000 2.110 105 E HA -0.130 4.220 4.350 -0.000 0.000 0.193 105 E C 2.256 178.853 176.600 -0.005 0.000 0.988 105 E CA 0.660 57.053 56.400 -0.011 0.000 0.804 105 E CB -0.109 29.580 29.700 -0.018 0.000 0.745 105 E HN 0.126 nan 8.360 nan 0.000 0.458 106 V N 1.165 121.080 119.914 0.002 0.000 2.548 106 V HA -0.195 3.925 4.120 -0.000 0.000 0.249 106 V C 2.213 178.312 176.094 0.008 0.000 1.055 106 V CA 1.473 63.778 62.300 0.008 0.000 1.065 106 V CB -0.269 31.565 31.823 0.018 0.000 0.681 106 V HN 0.177 nan 8.190 nan 0.000 0.462 107 K N -0.014 120.391 120.400 0.008 0.000 2.103 107 K HA -0.106 4.214 4.320 -0.000 0.000 0.204 107 K C 2.154 178.755 176.600 0.001 0.000 1.052 107 K CA 1.015 57.306 56.287 0.007 0.000 0.945 107 K CB -0.144 32.360 32.500 0.008 0.000 0.722 107 K HN 0.369 nan 8.250 nan 0.000 0.443 108 K N 0.654 121.053 120.400 -0.003 0.000 2.281 108 K HA -0.090 4.230 4.320 -0.000 0.000 0.203 108 K C 1.321 177.915 176.600 -0.010 0.000 1.046 108 K CA 0.866 57.148 56.287 -0.007 0.000 0.938 108 K CB 0.016 32.509 32.500 -0.011 0.000 0.737 108 K HN 0.157 nan 8.250 nan 0.000 0.458 109 L N -0.060 121.157 121.223 -0.009 0.000 2.653 109 L HA 0.174 4.514 4.340 -0.000 0.000 0.231 109 L C 0.692 177.557 176.870 -0.008 0.000 1.153 109 L CA -0.113 54.719 54.840 -0.013 0.000 0.933 109 L CB 0.052 42.102 42.059 -0.015 0.000 1.175 109 L HN 0.278 nan 8.230 nan 0.000 0.473 110 G N 1.216 110.014 108.800 -0.003 0.000 2.272 110 G HA2 -0.260 3.700 3.960 -0.000 0.000 0.280 110 G HA3 -0.260 3.700 3.960 -0.000 0.000 0.280 110 G C 0.382 175.285 174.900 0.005 0.000 1.067 110 G CA 0.167 45.267 45.100 -0.000 0.000 0.902 110 G HN 0.521 nan 8.290 nan 0.000 0.500 111 A N -0.501 122.326 122.820 0.011 0.000 2.477 111 A HA 0.636 4.956 4.320 -0.000 0.000 0.246 111 A C 1.329 178.929 177.584 0.026 0.000 1.078 111 A CA 1.148 53.197 52.037 0.021 0.000 0.770 111 A CB 0.532 19.551 19.000 0.031 0.000 1.011 111 A HN 0.633 nan 8.150 nan 0.000 0.494 112 K N 1.104 121.521 120.400 0.028 0.000 1.974 112 K HA -0.041 4.279 4.320 -0.000 0.000 0.211 112 K C 0.051 176.684 176.600 0.054 0.000 1.039 112 K CA 1.298 57.604 56.287 0.031 0.000 0.947 112 K CB -0.104 32.409 32.500 0.021 0.000 0.735 112 K HN 0.756 nan 8.250 nan 0.000 0.441 113 E N 0.086 120.337 120.200 0.085 0.000 2.202 113 E HA 0.440 4.790 4.350 -0.000 0.000 0.272 113 E C -1.088 175.619 176.600 0.178 0.000 0.951 113 E CA -0.338 56.150 56.400 0.147 0.000 0.813 113 E CB 1.640 31.479 29.700 0.232 0.000 1.151 113 E HN 0.224 nan 8.360 nan 0.000 0.398 114 I N 2.087 122.741 120.570 0.140 0.000 2.647 114 I HA 0.473 4.643 4.170 -0.000 0.000 0.295 114 I C -0.619 175.512 176.117 0.023 0.000 1.078 114 I CA -0.953 60.407 61.300 0.100 0.000 1.048 114 I CB 2.055 40.087 38.000 0.054 0.000 1.239 114 I HN 0.193 nan 8.210 nan 0.000 0.421 115 K N 5.190 125.583 120.400 -0.012 0.000 2.502 115 K HA 0.674 4.994 4.320 -0.000 0.000 0.257 115 K C -1.561 175.031 176.600 -0.014 0.000 0.938 115 K CA -0.348 55.867 56.287 -0.121 0.000 0.819 115 K CB 2.309 34.556 32.500 -0.422 0.000 1.333 115 K HN 0.455 nan 8.250 nan 0.000 0.434 116 I N 2.634 123.204 120.570 0.000 0.000 2.389 116 I HA 0.527 4.697 4.170 -0.000 0.000 0.288 116 I C -0.690 175.499 176.117 0.120 0.000 0.999 116 I CA -1.012 60.318 61.300 0.049 0.000 1.129 116 I CB 1.905 39.923 38.000 0.030 0.000 1.288 116 I HN 0.616 nan 8.210 nan 0.000 0.444 117 A N 6.082 128.982 122.820 0.132 0.000 2.303 117 A HA 0.738 5.058 4.320 -0.000 0.000 0.320 117 A C -0.845 176.809 177.584 0.117 0.000 1.192 117 A CA -0.319 51.818 52.037 0.166 0.000 0.821 117 A CB 1.046 20.109 19.000 0.105 0.000 1.188 117 A HN 0.786 nan 8.150 nan 0.000 0.492 118 C N 1.742 121.132 119.300 0.150 0.000 2.889 118 C HA 0.502 4.962 4.460 -0.000 0.000 0.307 118 C C 1.746 176.836 174.990 0.167 0.000 1.251 118 C CA -0.535 58.565 59.018 0.136 0.000 1.593 118 C CB 1.443 29.257 27.740 0.123 0.000 2.104 118 C HN 0.969 nan 8.230 nan 0.000 0.476 119 L N 1.295 122.633 121.223 0.192 0.000 2.049 119 L HA 0.165 4.505 4.340 -0.000 0.000 0.203 119 L C 1.158 178.206 176.870 0.296 0.000 1.074 119 L CA 1.363 56.348 54.840 0.243 0.000 0.749 119 L CB -0.465 41.863 42.059 0.449 0.000 0.907 119 L HN 0.813 nan 8.230 nan 0.000 0.439 120 A N -0.409 122.638 122.820 0.378 0.000 2.387 120 A HA 0.750 5.070 4.320 -0.000 0.000 0.303 120 A C -0.757 176.860 177.584 0.055 0.000 1.145 120 A CA -0.384 51.836 52.037 0.304 0.000 0.801 120 A CB 2.095 21.327 19.000 0.386 0.000 1.342 120 A HN 0.096 nan 8.150 nan 0.000 0.440 121 M N 0.953 120.465 119.600 -0.148 0.000 2.365 121 M HA 0.397 4.877 4.480 -0.000 0.000 0.287 121 M C -2.161 173.916 176.300 -0.371 0.000 1.154 121 M CA -0.230 54.864 55.300 -0.344 0.000 0.941 121 M CB 1.779 33.917 32.600 -0.769 0.000 1.704 121 M HN 0.671 nan 8.290 nan 0.000 0.479 122 K N 4.983 125.151 120.400 -0.387 0.000 2.183 122 K HA 0.405 4.725 4.320 -0.000 0.000 0.274 122 K C -2.072 174.139 176.600 -0.648 0.000 1.009 122 K CA -1.551 54.359 56.287 -0.628 0.000 0.888 122 K CB 1.358 33.353 32.500 -0.841 0.000 1.078 122 K HN 0.371 nan 8.250 nan 0.000 0.459 123 P HA -0.175 nan 4.420 nan 0.000 0.219 123 P C 0.220 177.429 177.300 -0.153 0.000 1.144 123 P CA 1.259 64.163 63.100 -0.327 0.000 0.806 123 P CB 0.007 31.561 31.700 -0.243 0.000 0.771 124 W N -2.452 118.816 121.300 -0.053 0.000 3.316 124 W HA 0.407 5.067 4.660 -0.000 0.000 0.327 124 W C 0.223 176.711 176.519 -0.051 0.000 1.232 124 W CA -0.591 56.725 57.345 -0.047 0.000 1.805 124 W CB -1.807 27.625 29.460 -0.046 0.000 1.090 124 W HN -0.292 nan 8.180 nan 0.000 0.654 125 T N 1.578 116.209 114.554 0.129 0.000 2.926 125 T HA 0.139 4.489 4.350 -0.000 0.000 0.307 125 T C 1.433 176.175 174.700 0.071 0.000 1.059 125 T CA 0.920 63.086 62.100 0.110 0.000 1.122 125 T CB 0.956 69.812 68.868 -0.020 0.000 0.972 125 T HN 0.270 nan 8.240 nan 0.000 0.545 126 S N 2.330 118.067 115.700 0.062 0.000 2.548 126 S HA 0.170 4.640 4.470 -0.000 0.000 0.215 126 S C 0.287 174.900 174.600 0.022 0.000 0.976 126 S CA -0.305 57.917 58.200 0.038 0.000 0.908 126 S CB 0.245 63.464 63.200 0.032 0.000 0.781 126 S HN 0.445 nan 8.310 nan 0.000 0.519 127 V N 2.607 122.530 119.914 0.015 0.000 2.320 127 V HA 0.360 4.480 4.120 -0.000 0.000 0.268 127 V C -0.318 175.769 176.094 -0.011 0.000 1.021 127 V CA -0.776 61.527 62.300 0.006 0.000 0.813 127 V CB 1.101 32.933 31.823 0.016 0.000 1.054 127 V HN 0.263 nan 8.190 nan 0.000 0.444 128 V N 6.536 126.441 119.914 -0.015 0.000 2.485 128 V HA 0.145 4.265 4.120 -0.000 0.000 0.287 128 V C -1.682 174.420 176.094 0.012 0.000 1.022 128 V CA -0.871 61.417 62.300 -0.020 0.000 1.067 128 V CB 0.807 32.632 31.823 0.003 0.000 0.967 128 V HN 0.638 nan 8.190 nan 0.000 0.479 129 P HA 0.090 nan 4.420 nan 0.000 0.269 129 P C 0.590 177.922 177.300 0.053 0.000 1.215 129 P CA -0.150 63.005 63.100 0.091 0.000 0.780 129 P CB 0.576 32.386 31.700 0.184 0.000 0.898 130 D N -0.013 120.337 120.400 -0.083 0.000 2.234 130 D HA -0.045 4.595 4.640 -0.000 0.000 0.205 130 D C -0.144 175.774 176.300 -0.638 0.000 0.962 130 D CA 1.577 55.342 54.000 -0.393 0.000 0.855 130 D CB 0.147 40.625 40.800 -0.537 0.000 0.951 130 D HN 0.449 nan 8.370 nan 0.000 0.500 131 Y N -0.598 119.700 120.300 -0.003 0.000 2.401 131 Y HA 0.319 4.869 4.550 -0.000 0.000 0.330 131 Y C -0.575 175.355 175.900 0.050 0.000 1.071 131 Y CA -1.462 56.607 58.100 -0.051 0.000 1.049 131 Y CB 1.333 39.755 38.460 -0.064 0.000 1.239 131 Y HN -0.137 nan 8.280 nan 0.000 0.437 132 Y N -1.087 119.255 120.300 0.071 0.000 2.656 132 Y HA 0.759 5.309 4.550 -0.000 0.000 0.334 132 Y C -1.365 174.488 175.900 -0.079 0.000 1.179 132 Y CA -1.257 56.843 58.100 0.000 0.000 1.050 132 Y CB 0.451 38.912 38.460 0.001 0.000 1.308 132 Y HN 0.288 nan 8.280 nan 0.000 0.456 133 V N -0.226 119.701 119.914 0.021 0.000 2.950 133 V HA 0.261 4.381 4.120 -0.000 0.000 0.231 133 V C -0.060 175.938 176.094 -0.161 0.000 1.205 133 V CA 0.152 62.282 62.300 -0.283 0.000 1.239 133 V CB -0.031 31.375 31.823 -0.695 0.000 1.050 133 V HN 0.636 nan 8.190 nan 0.000 0.498 134 F N 1.333 121.416 119.950 0.222 0.000 2.396 134 F HA 0.610 5.137 4.527 0.000 0.000 0.343 134 F C 0.469 176.334 175.800 0.108 0.000 1.104 134 F CA -0.201 57.878 58.000 0.131 0.000 1.161 134 F CB 0.692 39.724 39.000 0.052 0.000 1.146 134 F HN -0.046 nan 8.300 nan 0.000 0.522 135 R N 1.811 122.454 120.500 0.238 0.000 2.502 135 R HA 0.618 4.958 4.340 -0.000 0.000 0.300 135 R C -1.291 174.998 176.300 -0.018 0.000 0.984 135 R CA -0.265 55.865 56.100 0.049 0.000 0.882 135 R CB 1.950 32.312 30.300 0.105 0.000 1.180 135 R HN 0.825 nan 8.270 nan 0.000 0.444 136 T N 1.382 115.858 114.554 -0.129 0.000 2.831 136 T HA 0.144 4.494 4.350 -0.000 0.000 0.333 136 T C -0.496 174.033 174.700 -0.285 0.000 1.684 136 T CA -0.539 61.467 62.100 -0.157 0.000 1.049 136 T CB 1.591 70.391 68.868 -0.112 0.000 1.518 136 T HN 0.734 nan 8.240 nan 0.000 0.491 137 E N 0.555 120.593 120.200 -0.270 0.000 2.460 137 E HA 0.199 4.549 4.350 -0.000 0.000 0.200 137 E C 0.234 176.782 176.600 -0.086 0.000 1.011 137 E CA -0.089 56.083 56.400 -0.382 0.000 0.912 137 E CB 0.537 30.069 29.700 -0.280 0.000 0.953 137 E HN 0.354 nan 8.360 nan 0.000 0.494 138 K N 0.903 121.270 120.400 -0.055 0.000 2.180 138 K HA 0.012 4.332 4.320 -0.000 0.000 0.251 138 K C -0.205 176.428 176.600 0.055 0.000 1.014 138 K CA -0.596 55.703 56.287 0.020 0.000 0.913 138 K CB 0.605 33.087 32.500 -0.030 0.000 1.008 138 K HN 0.005 nan 8.250 nan 0.000 0.490 139 W N 4.144 125.365 121.300 -0.132 0.000 2.489 139 W HA 0.079 4.739 4.660 0.000 0.000 0.327 139 W C -0.774 175.555 176.519 -0.316 0.000 1.436 139 W CA -0.446 56.797 57.345 -0.170 0.000 1.315 139 W CB -0.406 28.956 29.460 -0.164 0.000 1.373 139 W HN 0.368 nan 8.180 nan 0.000 0.557 140 I N 7.453 128.055 120.570 0.053 0.000 2.321 140 I HA 0.098 4.268 4.170 -0.000 0.000 0.291 140 I C -0.163 175.727 176.117 -0.378 0.000 0.998 140 I CA -0.858 60.249 61.300 -0.320 0.000 1.227 140 I CB 1.082 38.787 38.000 -0.492 0.000 1.368 140 I HN -0.139 nan 8.210 nan 0.000 0.466 141 V N 7.356 126.885 119.914 -0.641 0.000 2.370 141 V HA 0.327 4.447 4.120 -0.000 0.000 0.279 141 V C -0.107 175.570 176.094 -0.694 0.000 1.029 141 V CA -0.409 61.547 62.300 -0.573 0.000 0.870 141 V CB 0.894 32.217 31.823 -0.833 0.000 0.984 141 V HN 0.370 nan 8.190 nan 0.000 0.451 142 F N 5.991 125.629 119.950 -0.519 0.000 2.379 142 F HA 0.365 4.892 4.527 -0.000 0.000 0.332 142 F C -0.982 174.229 175.800 -0.982 0.000 1.096 142 F CA -1.793 55.662 58.000 -0.908 0.000 1.105 142 F CB 1.001 39.148 39.000 -1.421 0.000 1.189 142 F HN 0.358 nan 8.300 nan 0.000 0.515 143 P HA -0.246 nan 4.420 nan 0.000 0.220 143 P C 1.047 177.929 177.300 -0.696 0.000 1.155 143 P CA 2.265 64.738 63.100 -1.046 0.000 0.880 143 P CB -0.175 30.350 31.700 -1.957 0.000 0.790 144 W N -0.077 121.040 121.300 -0.304 0.000 2.800 144 W HA 0.127 4.787 4.660 -0.000 0.000 0.249 144 W C 0.319 176.913 176.519 0.126 0.000 1.294 144 W CA -0.109 57.265 57.345 0.049 0.000 1.402 144 W CB -1.336 28.213 29.460 0.148 0.000 1.126 144 W HN -0.056 nan 8.180 nan 0.000 0.652 145 E N 1.492 121.702 120.200 0.016 0.000 2.318 145 E HA 0.142 4.492 4.350 -0.000 0.000 0.265 145 E C -0.533 176.185 176.600 0.196 0.000 1.069 145 E CA -0.692 55.802 56.400 0.156 0.000 0.893 145 E CB 1.118 30.879 29.700 0.101 0.000 1.076 145 E HN 0.067 nan 8.360 nan 0.000 0.414 146 E N 1.194 121.522 120.200 0.213 0.000 2.313 146 E HA 0.093 4.443 4.350 -0.000 0.000 0.276 146 E C -0.817 175.978 176.600 0.326 0.000 1.031 146 E CA -0.554 55.989 56.400 0.238 0.000 0.857 146 E CB 0.523 30.328 29.700 0.174 0.000 1.040 146 E HN 0.216 nan 8.360 nan 0.000 0.408 147 F N 4.275 124.248 119.950 0.039 0.000 2.578 147 F HA 0.130 4.657 4.527 -0.000 0.000 0.381 147 F C -1.643 174.169 175.800 0.020 0.000 1.069 147 F CA -2.046 55.985 58.000 0.051 0.000 1.231 147 F CB -0.212 38.820 39.000 0.054 0.000 1.086 147 F HN 0.273 nan 8.300 nan 0.000 0.564 148 P HA 0.248 nan 4.420 nan 0.000 0.275 148 P C -0.975 176.325 177.300 0.001 0.000 1.227 148 P CA -0.259 62.842 63.100 0.001 0.000 0.781 148 P CB 0.955 32.567 31.700 -0.147 0.000 0.906 149 V N 4.713 124.642 119.914 0.025 0.000 2.398 149 V HA 0.243 4.363 4.120 -0.000 0.000 0.286 149 V C 0.255 176.352 176.094 0.004 0.000 1.026 149 V CA -0.616 61.694 62.300 0.016 0.000 0.868 149 V CB 1.227 33.070 31.823 0.033 0.000 0.982 149 V HN 0.369 nan 8.190 nan 0.000 0.443 150 I N 5.045 125.607 120.570 -0.013 0.000 2.396 150 I HA 0.300 4.470 4.170 -0.000 0.000 0.289 150 I C 0.597 176.717 176.117 0.006 0.000 1.056 150 I CA 0.546 61.843 61.300 -0.006 0.000 1.365 150 I CB 0.346 38.334 38.000 -0.020 0.000 1.407 150 I HN 0.653 nan 8.210 nan 0.000 0.509 151 E N 5.256 125.465 120.200 0.015 0.000 2.281 151 E HA 0.530 4.880 4.350 -0.000 0.000 0.257 151 E C -0.504 176.106 176.600 0.015 0.000 0.971 151 E CA -1.109 55.301 56.400 0.015 0.000 0.839 151 E CB 1.717 31.429 29.700 0.020 0.000 1.238 151 E HN 0.397 nan 8.360 nan 0.000 0.412 152 K N 0.000 120.408 120.400 0.013 0.000 2.780 152 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 152 K CA 0.000 56.294 56.287 0.012 0.000 0.838 152 K CB 0.000 32.505 32.500 0.009 0.000 1.064 152 K HN 0.000 nan 8.250 nan 0.000 0.543