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_G DATA FIRST_RESID 1 DATA SEQUENCE MDKVYLTWWQ VDRAIFALAE KLREYKPDVI IGVARGGLIP AVRLSHILGD DATA SEQUENCE IPLKVIDVKF YKGIDERGEK 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 0.000 176.319 176.300 0.032 0.000 1.140 1 M CA 0.000 55.316 55.300 0.027 0.000 0.988 1 M CB 0.000 32.623 32.600 0.039 0.000 1.302 2 D N 0.498 120.910 120.400 0.019 0.000 2.561 2 D HA 0.239 4.879 4.640 0.000 0.000 0.232 2 D C -0.295 176.004 176.300 -0.001 0.000 1.198 2 D CA -0.132 53.873 54.000 0.008 0.000 0.826 2 D CB 0.372 41.175 40.800 0.005 0.000 0.992 2 D HN 0.265 nan 8.370 nan 0.000 0.490 3 K N -0.337 120.054 120.400 -0.015 0.000 2.340 3 K HA 0.601 4.921 4.320 0.000 0.000 0.244 3 K C -1.185 175.280 176.600 -0.225 0.000 0.973 3 K CA -1.204 55.000 56.287 -0.138 0.000 0.828 3 K CB 2.948 35.285 32.500 -0.270 0.000 1.226 3 K HN -0.152 nan 8.250 nan 0.000 0.437 4 V N 2.990 122.670 119.914 -0.389 0.000 2.347 4 V HA 0.235 4.355 4.120 0.000 0.000 0.280 4 V C -1.320 174.435 176.094 -0.565 0.000 1.021 4 V CA -0.679 61.401 62.300 -0.367 0.000 0.847 4 V CB 0.428 32.032 31.823 -0.365 0.000 0.990 4 V HN 0.581 nan 8.190 nan 0.000 0.444 5 Y N 5.124 125.264 120.300 -0.267 0.000 2.676 5 Y HA 0.428 4.978 4.550 0.000 0.000 0.338 5 Y C 0.418 176.159 175.900 -0.264 0.000 1.057 5 Y CA -0.608 57.341 58.100 -0.252 0.000 1.314 5 Y CB 0.582 38.947 38.460 -0.159 0.000 1.164 5 Y HN 0.427 nan 8.280 nan 0.000 0.509 6 L N 4.071 125.113 121.223 -0.303 0.000 2.462 6 L HA 0.117 4.457 4.340 0.000 0.000 0.272 6 L C 0.959 177.739 176.870 -0.150 0.000 1.166 6 L CA -0.197 54.467 54.840 -0.293 0.000 0.880 6 L CB 0.559 42.373 42.059 -0.408 0.000 1.142 6 L HN 0.628 nan 8.230 nan 0.000 0.473 7 T N -1.325 113.207 114.554 -0.036 0.000 2.788 7 T HA 0.043 4.393 4.350 0.000 0.000 0.287 7 T C 0.888 175.670 174.700 0.138 0.000 1.007 7 T CA -0.366 61.779 62.100 0.075 0.000 1.005 7 T CB 0.726 69.709 68.868 0.192 0.000 1.012 7 T HN 0.562 nan 8.240 nan 0.000 0.530 8 W N -0.493 120.959 121.300 0.254 0.000 2.402 8 W HA 0.107 4.767 4.660 0.000 0.000 0.286 8 W C 2.276 179.030 176.519 0.391 0.000 1.221 8 W CA -0.238 57.288 57.345 0.300 0.000 1.257 8 W CB -0.094 29.522 29.460 0.260 0.000 1.120 8 W HN 0.815 nan 8.180 nan 0.000 0.551 9 W N 0.864 122.382 121.300 0.364 0.000 2.388 9 W HA -0.223 4.437 4.660 0.000 0.000 0.294 9 W C 1.872 178.553 176.519 0.270 0.000 1.212 9 W CA 1.100 58.614 57.345 0.281 0.000 1.271 9 W CB -0.121 29.463 29.460 0.206 0.000 1.126 9 W HN -0.028 nan 8.180 nan 0.000 0.535 10 Q N -0.174 119.773 119.800 0.244 0.000 2.119 10 Q HA -0.203 4.137 4.340 0.000 0.000 0.201 10 Q C 2.066 178.210 176.000 0.240 0.000 0.972 10 Q CA 1.806 57.693 55.803 0.141 0.000 0.847 10 Q CB -0.354 28.444 28.738 0.101 0.000 0.903 10 Q HN 0.175 nan 8.270 nan 0.000 0.433 11 V N 1.049 121.142 119.914 0.298 0.000 2.453 11 V HA -0.208 3.912 4.120 0.000 0.000 0.247 11 V C 1.603 177.866 176.094 0.281 0.000 1.048 11 V CA 1.611 64.115 62.300 0.340 0.000 1.049 11 V CB -0.354 31.704 31.823 0.390 0.000 0.672 11 V HN 0.304 nan 8.190 nan 0.000 0.457 12 D N 0.129 120.731 120.400 0.337 0.000 2.097 12 D HA -0.121 4.519 4.640 0.000 0.000 0.197 12 D C 2.454 178.860 176.300 0.176 0.000 0.984 12 D CA 1.199 55.376 54.000 0.295 0.000 0.826 12 D CB -0.154 41.020 40.800 0.622 0.000 0.973 12 D HN 0.329 nan 8.370 nan 0.000 0.460 13 R N 0.502 120.954 120.500 -0.080 0.000 2.096 13 R HA -0.066 4.275 4.340 0.000 0.000 0.235 13 R C 2.241 178.528 176.300 -0.023 0.000 1.127 13 R CA 1.171 57.169 56.100 -0.171 0.000 0.968 13 R CB -0.185 29.782 30.300 -0.555 0.000 0.861 13 R HN 0.080 nan 8.270 nan 0.000 0.440 14 A N 1.082 123.899 122.820 -0.006 0.000 1.898 14 A HA -0.110 4.210 4.320 0.000 0.000 0.216 14 A C 2.113 179.686 177.584 -0.019 0.000 1.181 14 A CA 1.079 53.090 52.037 -0.044 0.000 0.620 14 A CB -0.369 18.646 19.000 0.025 0.000 0.819 14 A HN 0.171 nan 8.150 nan 0.000 0.442 15 I N -1.855 118.713 120.570 -0.004 0.000 2.315 15 I HA -0.210 3.960 4.170 0.000 0.000 0.248 15 I C 2.157 178.205 176.117 -0.114 0.000 1.117 15 I CA 1.122 62.374 61.300 -0.080 0.000 1.404 15 I CB -0.325 37.588 38.000 -0.146 0.000 1.071 15 I HN 0.266 nan 8.210 nan 0.000 0.419 16 F N 1.054 121.004 119.950 0.001 0.000 2.186 16 F HA -0.167 4.360 4.527 0.000 0.000 0.299 16 F C 2.594 178.371 175.800 -0.039 0.000 1.090 16 F CA 1.298 59.294 58.000 -0.006 0.000 1.307 16 F CB -0.844 38.159 39.000 0.004 0.000 1.019 16 F HN -0.004 nan 8.300 nan 0.000 0.489 17 A N 0.065 122.952 122.820 0.112 0.000 1.902 17 A HA -0.125 4.195 4.320 0.000 0.000 0.217 17 A C 2.262 179.830 177.584 -0.027 0.000 1.181 17 A CA 1.421 53.467 52.037 0.016 0.000 0.623 17 A CB -1.080 17.891 19.000 -0.047 0.000 0.818 17 A HN 0.364 nan 8.150 nan 0.000 0.443 18 L N -0.687 120.508 121.223 -0.047 0.000 2.046 18 L HA -0.205 4.135 4.340 0.000 0.000 0.208 18 L C 3.123 179.921 176.870 -0.121 0.000 1.077 18 L CA 1.057 55.840 54.840 -0.094 0.000 0.747 18 L CB -0.665 41.353 42.059 -0.068 0.000 0.896 18 L HN 0.436 nan 8.230 nan 0.000 0.432 19 A N 0.147 122.932 122.820 -0.058 0.000 1.873 19 A HA -0.309 4.011 4.320 0.000 0.000 0.218 19 A C 2.204 179.767 177.584 -0.035 0.000 1.193 19 A CA 2.182 54.196 52.037 -0.037 0.000 0.629 19 A CB -0.648 18.367 19.000 0.025 0.000 0.826 19 A HN 0.401 nan 8.150 nan 0.000 0.447 20 E N -0.296 119.903 120.200 -0.002 0.000 2.130 20 E HA -0.209 4.141 4.350 0.000 0.000 0.196 20 E C 1.895 178.462 176.600 -0.054 0.000 0.998 20 E CA 1.878 58.273 56.400 -0.008 0.000 0.806 20 E CB -0.159 29.546 29.700 0.008 0.000 0.738 20 E HN 0.446 nan 8.360 nan 0.000 0.459 21 K N -0.375 119.955 120.400 -0.116 0.000 2.103 21 K HA 0.113 4.433 4.320 0.000 0.000 0.204 21 K C 1.953 178.366 176.600 -0.311 0.000 1.052 21 K CA 0.725 56.895 56.287 -0.196 0.000 0.945 21 K CB -0.220 32.123 32.500 -0.263 0.000 0.722 21 K HN 0.178 nan 8.250 nan 0.000 0.443 22 L N 0.335 121.356 121.223 -0.337 0.000 2.362 22 L HA -0.083 4.257 4.340 0.000 0.000 0.219 22 L C 2.099 178.940 176.870 -0.048 0.000 1.134 22 L CA 0.738 55.440 54.840 -0.231 0.000 0.807 22 L CB -0.192 41.767 42.059 -0.166 0.000 0.927 22 L HN 0.149 nan 8.230 nan 0.000 0.447 23 R N 0.279 120.749 120.500 -0.050 0.000 2.120 23 R HA -0.154 4.186 4.340 0.000 0.000 0.234 23 R C 1.848 178.149 176.300 0.001 0.000 1.123 23 R CA 1.211 57.300 56.100 -0.017 0.000 0.975 23 R CB -0.174 30.120 30.300 -0.010 0.000 0.866 23 R HN 0.517 nan 8.270 nan 0.000 0.446 24 E N -0.599 119.611 120.200 0.017 0.000 2.347 24 E HA -0.184 4.166 4.350 0.000 0.000 0.196 24 E C 1.220 177.887 176.600 0.112 0.000 1.008 24 E CA 0.711 57.142 56.400 0.052 0.000 0.852 24 E CB -0.003 29.733 29.700 0.060 0.000 0.783 24 E HN 0.337 nan 8.360 nan 0.000 0.505 25 Y N 1.575 121.861 120.300 -0.023 0.000 2.503 25 Y HA 0.103 4.653 4.550 0.000 0.000 0.278 25 Y C -0.260 175.639 175.900 -0.003 0.000 1.111 25 Y CA 0.276 58.380 58.100 0.008 0.000 1.270 25 Y CB 0.414 38.887 38.460 0.022 0.000 1.063 25 Y HN -0.280 nan 8.280 nan 0.000 0.548 26 K N 0.877 121.183 120.400 -0.156 0.000 4.405 26 K HA -0.176 4.144 4.320 0.000 0.000 0.287 26 K C -2.735 173.644 176.600 -0.367 0.000 0.905 26 K CA 0.298 56.455 56.287 -0.217 0.000 0.867 26 K CB -1.375 31.024 32.500 -0.167 0.000 1.652 26 K HN 0.279 nan 8.250 nan 0.000 0.435 27 P HA 0.026 nan 4.420 nan 0.000 0.271 27 P C 0.008 177.229 177.300 -0.132 0.000 1.216 27 P CA -0.133 62.842 63.100 -0.208 0.000 0.771 27 P CB 0.660 32.358 31.700 -0.002 0.000 0.864 28 D N 0.777 121.110 120.400 -0.113 0.000 2.327 28 D HA 0.086 4.726 4.640 0.000 0.000 0.205 28 D C 0.337 176.612 176.300 -0.043 0.000 0.989 28 D CA 0.788 54.744 54.000 -0.074 0.000 0.873 28 D CB 0.371 41.130 40.800 -0.067 0.000 0.955 28 D HN 0.119 nan 8.370 nan 0.000 0.515 29 V N 0.210 120.109 119.914 -0.025 0.000 3.147 29 V HA 0.393 4.513 4.120 0.000 0.000 0.299 29 V C -1.831 174.266 176.094 0.005 0.000 1.302 29 V CA -0.852 61.440 62.300 -0.013 0.000 1.015 29 V CB 2.493 34.312 31.823 -0.008 0.000 1.086 29 V HN -0.155 nan 8.190 nan 0.000 0.437 30 I N 5.536 126.102 120.570 -0.007 0.000 2.474 30 I HA 0.555 4.725 4.170 0.000 0.000 0.294 30 I C -0.818 175.294 176.117 -0.009 0.000 1.005 30 I CA -0.680 60.619 61.300 -0.001 0.000 1.113 30 I CB 2.063 40.052 38.000 -0.019 0.000 1.289 30 I HN 0.442 nan 8.210 nan 0.000 0.436 31 I N 4.721 125.290 120.570 -0.001 0.000 2.420 31 I HA 0.356 4.526 4.170 0.000 0.000 0.282 31 I C 0.404 176.512 176.117 -0.015 0.000 1.019 31 I CA -0.371 60.924 61.300 -0.010 0.000 1.130 31 I CB 1.668 39.666 38.000 -0.002 0.000 1.262 31 I HN 0.612 nan 8.210 nan 0.000 0.454 32 G N 5.738 114.520 108.800 -0.029 0.000 2.325 32 G HA2 0.489 4.449 3.960 0.000 0.000 0.298 32 G HA3 0.489 4.449 3.960 0.000 0.000 0.298 32 G C -0.359 174.521 174.900 -0.034 0.000 1.134 32 G CA -0.318 44.759 45.100 -0.039 0.000 0.876 32 G HN 0.331 nan 8.290 nan 0.000 0.452 33 V N 2.484 122.381 119.914 -0.028 0.000 2.408 33 V HA 0.469 4.589 4.120 0.000 0.000 0.267 33 V C 1.016 177.099 176.094 -0.018 0.000 1.047 33 V CA -0.642 61.649 62.300 -0.014 0.000 0.937 33 V CB 0.551 32.377 31.823 0.005 0.000 0.999 33 V HN 0.973 nan 8.190 nan 0.000 0.472 34 A N 6.182 128.995 122.820 -0.012 0.000 2.386 34 A HA 0.461 4.781 4.320 0.000 0.000 0.248 34 A C 1.166 178.771 177.584 0.035 0.000 1.082 34 A CA -0.234 51.800 52.037 -0.005 0.000 0.789 34 A CB 0.372 19.370 19.000 -0.003 0.000 1.025 34 A HN 0.850 nan 8.150 nan 0.000 0.490 35 R N 1.821 122.357 120.500 0.061 0.000 2.195 35 R HA 0.038 4.378 4.340 0.000 0.000 0.197 35 R C 2.115 178.395 176.300 -0.033 0.000 0.990 35 R CA 0.920 57.035 56.100 0.025 0.000 1.048 35 R CB -0.282 30.062 30.300 0.075 0.000 0.997 35 R HN 0.829 nan 8.270 nan 0.000 0.502 36 G N 1.219 110.065 108.800 0.077 0.000 2.442 36 G HA2 -0.247 3.713 3.960 0.000 0.000 0.219 36 G HA3 -0.247 3.713 3.960 0.000 0.000 0.219 36 G C 1.516 176.287 174.900 -0.215 0.000 1.141 36 G CA 1.026 46.171 45.100 0.075 0.000 0.763 36 G HN 0.421 nan 8.290 nan 0.000 0.554 37 G N 1.070 109.803 108.800 -0.112 0.000 2.469 37 G HA2 -0.221 3.739 3.960 0.000 0.000 0.220 37 G HA3 -0.221 3.739 3.960 0.000 0.000 0.220 37 G C 1.724 176.512 174.900 -0.186 0.000 1.136 37 G CA 0.794 45.820 45.100 -0.123 0.000 0.759 37 G HN 0.454 nan 8.290 nan 0.000 0.562 38 L N -0.376 120.723 121.223 -0.206 0.000 2.353 38 L HA -0.025 4.315 4.340 0.000 0.000 0.220 38 L C 2.642 179.360 176.870 -0.254 0.000 1.133 38 L CA 0.071 54.796 54.840 -0.192 0.000 0.798 38 L CB -0.312 41.654 42.059 -0.155 0.000 0.922 38 L HN 0.161 nan 8.230 nan 0.000 0.445 39 I N 0.159 120.461 120.570 -0.447 0.000 2.133 39 I HA -0.130 4.040 4.170 0.000 0.000 0.238 39 I C -0.307 175.682 176.117 -0.214 0.000 1.074 39 I CA 1.626 62.670 61.300 -0.428 0.000 1.342 39 I CB -1.299 36.146 38.000 -0.925 0.000 1.053 39 I HN 0.100 nan 8.210 nan 0.000 0.404 40 P HA -0.133 nan 4.420 nan 0.000 0.218 40 P C 1.463 178.717 177.300 -0.077 0.000 1.149 40 P CA 1.754 64.802 63.100 -0.086 0.000 0.817 40 P CB -0.094 31.573 31.700 -0.056 0.000 0.785 41 A N -0.394 122.370 122.820 -0.093 0.000 1.851 41 A HA -0.188 4.132 4.320 0.000 0.000 0.216 41 A C 2.378 179.926 177.584 -0.060 0.000 1.195 41 A CA 2.078 54.073 52.037 -0.070 0.000 0.622 41 A CB -1.745 17.209 19.000 -0.076 0.000 0.831 41 A HN 0.021 nan 8.150 nan 0.000 0.444 42 V N 0.219 120.099 119.914 -0.057 0.000 2.287 42 V HA -0.288 3.832 4.120 0.000 0.000 0.248 42 V C 2.747 178.887 176.094 0.076 0.000 1.053 42 V CA 2.286 64.581 62.300 -0.008 0.000 1.027 42 V CB -0.811 31.017 31.823 0.009 0.000 0.646 42 V HN 0.493 nan 8.190 nan 0.000 0.447 43 R N -0.542 119.979 120.500 0.034 0.000 2.091 43 R HA -0.130 4.210 4.340 0.000 0.000 0.238 43 R C 2.262 178.560 176.300 -0.003 0.000 1.136 43 R CA 1.519 57.632 56.100 0.021 0.000 0.959 43 R CB -0.605 29.655 30.300 -0.066 0.000 0.856 43 R HN 0.443 nan 8.270 nan 0.000 0.437 44 L N 0.120 121.319 121.223 -0.040 0.000 2.141 44 L HA -0.140 4.200 4.340 0.000 0.000 0.209 44 L C 2.666 179.514 176.870 -0.036 0.000 1.094 44 L CA 0.911 55.723 54.840 -0.046 0.000 0.763 44 L CB -0.385 41.645 42.059 -0.048 0.000 0.908 44 L HN 0.198 nan 8.230 nan 0.000 0.437 45 S N -1.147 114.518 115.700 -0.058 0.000 2.368 45 S HA -0.199 4.271 4.470 0.000 0.000 0.225 45 S C 2.014 176.527 174.600 -0.146 0.000 1.030 45 S CA 1.048 59.174 58.200 -0.123 0.000 0.999 45 S CB -0.200 62.882 63.200 -0.197 0.000 0.844 45 S HN 0.457 nan 8.310 nan 0.000 0.459 46 H N 0.800 119.847 119.070 -0.038 0.000 2.307 46 H HA 0.093 4.649 4.556 0.000 0.000 0.303 46 H C 2.261 177.581 175.328 -0.014 0.000 1.073 46 H CA 1.671 57.703 56.048 -0.026 0.000 1.338 46 H CB -0.541 29.203 29.762 -0.029 0.000 1.389 46 H HN 0.421 nan 8.280 nan 0.000 0.503 47 I N 1.103 121.738 120.570 0.108 0.000 2.423 47 I HA -0.223 3.947 4.170 0.000 0.000 0.254 47 I C 1.368 177.515 176.117 0.050 0.000 1.151 47 I CA 1.016 62.358 61.300 0.071 0.000 1.421 47 I CB -0.124 37.882 38.000 0.010 0.000 1.079 47 I HN 0.086 nan 8.210 nan 0.000 0.431 48 L N 0.831 122.065 121.223 0.018 0.000 2.848 48 L HA 0.320 4.660 4.340 0.000 0.000 0.240 48 L C 0.849 177.716 176.870 -0.005 0.000 1.232 48 L CA -0.083 54.758 54.840 0.002 0.000 1.031 48 L CB -0.076 41.974 42.059 -0.016 0.000 1.338 48 L HN 0.398 nan 8.230 nan 0.000 0.509 49 G N 0.036 108.840 108.800 0.007 0.000 2.303 49 G HA2 -0.230 3.730 3.960 0.000 0.000 0.260 49 G HA3 -0.230 3.730 3.960 0.000 0.000 0.260 49 G C 0.014 174.900 174.900 -0.023 0.000 1.106 49 G CA -0.275 44.825 45.100 -0.001 0.000 0.900 49 G HN 0.473 nan 8.290 nan 0.000 0.495 50 D N -1.024 119.352 120.400 -0.041 0.000 2.706 50 D HA -0.226 4.414 4.640 0.000 0.000 0.230 50 D C 1.345 177.593 176.300 -0.086 0.000 1.184 50 D CA 1.698 55.641 54.000 -0.096 0.000 0.628 50 D CB -1.273 39.485 40.800 -0.069 0.000 1.019 50 D HN 1.408 nan 8.370 nan 0.000 0.415 51 I N -2.559 117.964 120.570 -0.077 0.000 2.575 51 I HA 0.340 4.510 4.170 0.000 0.000 0.285 51 I C -1.675 174.398 176.117 -0.073 0.000 1.085 51 I CA -1.760 59.502 61.300 -0.063 0.000 1.403 51 I CB 0.467 38.436 38.000 -0.052 0.000 1.409 51 I HN -0.189 nan 8.210 nan 0.000 0.557 52 P HA -0.061 nan 4.420 nan 0.000 0.263 52 P C -0.921 176.347 177.300 -0.054 0.000 1.168 52 P CA 0.030 63.097 63.100 -0.054 0.000 0.759 52 P CB 0.891 32.569 31.700 -0.036 0.000 0.782 53 L N 3.601 124.789 121.223 -0.059 0.000 2.325 53 L HA 0.442 4.782 4.340 0.000 0.000 0.281 53 L C -0.194 176.653 176.870 -0.039 0.000 1.004 53 L CA -0.347 54.461 54.840 -0.054 0.000 0.823 53 L CB 1.336 43.351 42.059 -0.074 0.000 1.236 53 L HN 0.226 nan 8.230 nan 0.000 0.415 54 K N 3.961 124.343 120.400 -0.031 0.000 2.207 54 K HA 0.704 5.024 4.320 0.000 0.000 0.255 54 K C -1.350 175.232 176.600 -0.031 0.000 0.941 54 K CA -0.868 55.404 56.287 -0.026 0.000 0.825 54 K CB 2.395 34.883 32.500 -0.020 0.000 1.119 54 K HN 0.396 nan 8.250 nan 0.000 0.430 55 V N 4.374 124.269 119.914 -0.032 0.000 2.459 55 V HA 0.488 4.609 4.120 0.000 0.000 0.295 55 V C -0.379 175.690 176.094 -0.041 0.000 1.029 55 V CA -0.851 61.428 62.300 -0.035 0.000 0.874 55 V CB 1.552 33.356 31.823 -0.032 0.000 0.985 55 V HN 0.690 nan 8.190 nan 0.000 0.438 56 I N 3.060 123.605 120.570 -0.041 0.000 2.647 56 I HA 0.595 4.765 4.170 0.000 0.000 0.295 56 I C -1.631 174.462 176.117 -0.039 0.000 1.078 56 I CA -0.311 60.960 61.300 -0.048 0.000 1.048 56 I CB 2.244 40.215 38.000 -0.050 0.000 1.239 56 I HN 0.608 nan 8.210 nan 0.000 0.421 57 D N 6.194 126.566 120.400 -0.046 0.000 2.549 57 D HA 0.433 5.073 4.640 0.000 0.000 0.251 57 D C -1.388 174.867 176.300 -0.076 0.000 1.153 57 D CA -0.101 53.875 54.000 -0.040 0.000 0.861 57 D CB 2.165 42.950 40.800 -0.025 0.000 1.207 57 D HN 0.157 nan 8.370 nan 0.000 0.543 58 V N 3.922 123.785 119.914 -0.085 0.000 2.459 58 V HA 0.512 4.632 4.120 0.000 0.000 0.295 58 V C 0.226 176.167 176.094 -0.256 0.000 1.029 58 V CA -0.658 61.525 62.300 -0.196 0.000 0.874 58 V CB 1.793 33.517 31.823 -0.165 0.000 0.985 58 V HN 0.376 nan 8.190 nan 0.000 0.438 59 K N 2.892 123.010 120.400 -0.469 0.000 2.385 59 K HA 0.744 5.064 4.320 0.000 0.000 0.248 59 K C -1.750 174.292 176.600 -0.929 0.000 0.955 59 K CA -0.533 55.461 56.287 -0.488 0.000 0.816 59 K CB 2.232 34.506 32.500 -0.378 0.000 1.250 59 K HN 0.479 nan 8.250 nan 0.000 0.434 60 F N 1.855 121.519 119.950 -0.478 0.000 2.507 60 F HA 0.455 4.982 4.527 0.000 0.000 0.325 60 F C -0.643 174.873 175.800 -0.473 0.000 1.116 60 F CA -0.491 57.259 58.000 -0.416 0.000 0.930 60 F CB 1.192 40.103 39.000 -0.148 0.000 1.146 60 F HN 0.400 nan 8.300 nan 0.000 0.447 61 Y N 1.402 121.806 120.300 0.173 0.000 2.598 61 Y HA 0.379 4.929 4.550 0.000 0.000 0.340 61 Y C 1.140 177.105 175.900 0.109 0.000 1.038 61 Y CA -1.276 56.891 58.100 0.112 0.000 1.100 61 Y CB 1.591 40.086 38.460 0.058 0.000 1.281 61 Y HN 0.401 nan 8.280 nan 0.000 0.488 62 K N 1.150 121.704 120.400 0.257 0.000 2.155 62 K HA 0.069 4.389 4.320 0.000 0.000 0.203 62 K C 0.956 177.631 176.600 0.125 0.000 1.052 62 K CA 1.026 57.403 56.287 0.149 0.000 0.948 62 K CB -0.391 32.170 32.500 0.102 0.000 0.728 62 K HN 1.013 nan 8.250 nan 0.000 0.448 63 G N 1.475 110.355 108.800 0.133 0.000 2.601 63 G HA2 -0.312 3.648 3.960 0.000 0.000 0.252 63 G HA3 -0.312 3.648 3.960 0.000 0.000 0.252 63 G C 0.693 175.629 174.900 0.061 0.000 1.294 63 G CA 0.180 45.338 45.100 0.097 0.000 0.912 63 G HN 0.362 nan 8.290 nan 0.000 0.574 64 I N -1.876 118.723 120.570 0.049 0.000 3.684 64 I HA 0.421 4.591 4.170 0.000 0.000 0.304 64 I C 0.325 176.461 176.117 0.031 0.000 1.278 64 I CA 0.527 61.847 61.300 0.034 0.000 1.272 64 I CB -0.064 37.953 38.000 0.028 0.000 1.029 64 I HN 0.240 nan 8.210 nan 0.000 0.458 65 D N 1.820 122.243 120.400 0.038 0.000 2.163 65 D HA 0.088 4.728 4.640 0.000 0.000 0.248 65 D C 1.206 177.524 176.300 0.030 0.000 1.035 65 D CA -0.416 53.603 54.000 0.031 0.000 0.872 65 D CB 1.357 42.178 40.800 0.034 0.000 1.183 65 D HN 0.253 nan 8.370 nan 0.000 0.445 66 E N 2.681 122.893 120.200 0.020 0.000 2.021 66 E HA -0.122 4.228 4.350 0.000 0.000 0.189 66 E C -0.070 176.538 176.600 0.014 0.000 0.980 66 E CA 0.571 56.981 56.400 0.017 0.000 0.803 66 E CB 0.056 29.762 29.700 0.009 0.000 0.766 66 E HN 0.349 nan 8.360 nan 0.000 0.449 67 R N 1.523 122.028 120.500 0.008 0.000 2.891 67 R HA 0.529 4.869 4.340 0.000 0.000 0.248 67 R C -0.022 176.283 176.300 0.008 0.000 1.439 67 R CA 0.235 56.336 56.100 0.002 0.000 1.288 67 R CB 0.563 30.860 30.300 -0.005 0.000 1.212 67 R HN 0.323 nan 8.270 nan 0.000 0.605 68 G N 0.839 109.649 108.800 0.016 0.000 2.358 68 G HA2 0.136 4.096 3.960 0.000 0.000 0.301 68 G HA3 0.136 4.096 3.960 0.000 0.000 0.301 68 G C -1.757 173.177 174.900 0.056 0.000 1.539 68 G CA -0.859 44.257 45.100 0.027 0.000 0.893 68 G HN 0.314 nan 8.290 nan 0.000 0.636 69 E N -0.116 120.131 120.200 0.078 0.000 2.278 69 E HA 0.484 4.834 4.350 0.000 0.000 0.272 69 E C -0.793 175.943 176.600 0.227 0.000 0.890 69 E CA -0.712 55.779 56.400 0.152 0.000 0.770 69 E CB 1.763 31.538 29.700 0.126 0.000 1.212 69 E HN 0.402 nan 8.360 nan 0.000 0.415 70 K N 4.012 124.533 120.400 0.203 0.000 2.206 70 K HA 0.416 4.736 4.320 0.000 0.000 0.264 70 K C -2.451 174.164 176.600 0.025 0.000 0.967 70 K CA -2.019 54.355 56.287 0.145 0.000 0.844 70 K CB 1.502 34.059 32.500 0.095 0.000 1.099 70 K HN 0.243 nan 8.250 nan 0.000 0.441 71 P HA 0.073 nan 4.420 nan 0.000 0.276 71 P C -0.768 176.324 177.300 -0.347 0.000 1.235 71 P CA -0.359 62.408 63.100 -0.556 0.000 0.772 71 P CB 0.895 32.300 31.700 -0.491 0.000 0.871 72 V N 5.748 125.401 119.914 -0.436 0.000 2.376 72 V HA 0.259 4.379 4.120 0.000 0.000 0.287 72 V C 0.613 176.576 176.094 -0.220 0.000 1.015 72 V CA -0.632 61.539 62.300 -0.215 0.000 0.834 72 V CB 1.385 33.172 31.823 -0.059 0.000 1.001 72 V HN 0.434 nan 8.190 nan 0.000 0.428 73 I N 5.225 125.708 120.570 -0.146 0.000 2.372 73 I HA 0.047 4.217 4.170 0.000 0.000 0.298 73 I C 1.688 177.763 176.117 -0.070 0.000 1.137 73 I CA 0.176 61.403 61.300 -0.121 0.000 1.314 73 I CB 0.749 38.688 38.000 -0.101 0.000 1.444 73 I HN 0.693 nan 8.210 nan 0.000 0.541 74 T N 5.963 120.479 114.554 -0.063 0.000 2.643 74 T HA -0.009 4.341 4.350 0.000 0.000 0.264 74 T C 0.872 175.562 174.700 -0.017 0.000 1.045 74 T CA 1.123 63.212 62.100 -0.019 0.000 1.155 74 T CB -0.016 68.848 68.868 -0.006 0.000 0.863 74 T HN 0.370 nan 8.240 nan 0.000 0.420 75 I N 3.609 124.159 120.570 -0.032 0.000 2.382 75 I HA 0.327 4.497 4.170 0.000 0.000 0.285 75 I C -2.449 173.629 176.117 -0.065 0.000 1.007 75 I CA -2.601 58.680 61.300 -0.032 0.000 1.142 75 I CB 2.309 40.296 38.000 -0.023 0.000 1.289 75 I HN 0.062 nan 8.210 nan 0.000 0.453 76 P HA 0.432 nan 4.420 nan 0.000 0.281 76 P C -0.913 176.250 177.300 -0.230 0.000 1.281 76 P CA -0.436 62.552 63.100 -0.186 0.000 0.811 76 P CB 1.732 33.277 31.700 -0.258 0.000 1.154 77 I N -2.616 117.773 120.570 -0.301 0.000 2.646 77 I HA 0.606 4.776 4.170 0.000 0.000 0.299 77 I C -0.251 175.648 176.117 -0.362 0.000 1.036 77 I CA -0.874 60.293 61.300 -0.221 0.000 1.074 77 I CB 1.958 39.893 38.000 -0.109 0.000 1.258 77 I HN 0.296 nan 8.210 nan 0.000 0.430 78 H N 2.344 121.410 119.070 -0.007 0.000 2.927 78 H HA 0.750 5.306 4.556 0.000 0.000 0.316 78 H C 0.101 175.425 175.328 -0.005 0.000 1.403 78 H CA 0.200 56.245 56.048 -0.006 0.000 1.288 78 H CB 1.801 31.559 29.762 -0.006 0.000 1.944 78 H HN 1.118 nan 8.280 nan 0.000 0.629 79 G N 1.140 110.040 108.800 0.166 0.000 2.787 79 G HA2 -0.154 3.806 3.960 0.000 0.000 0.685 79 G HA3 -0.154 3.806 3.960 0.000 0.000 0.685 79 G C -0.685 174.248 174.900 0.055 0.000 1.437 79 G CA -0.007 45.138 45.100 0.075 0.000 0.872 79 G HN 0.842 nan 8.290 nan 0.000 0.566 80 D N -0.528 119.892 120.400 0.034 0.000 2.268 80 D HA 0.538 5.178 4.640 0.000 0.000 0.249 80 D C 0.964 177.275 176.300 0.018 0.000 1.008 80 D CA -1.056 52.959 54.000 0.026 0.000 0.939 80 D CB 1.144 41.956 40.800 0.021 0.000 1.170 80 D HN 0.595 nan 8.370 nan 0.000 0.468 81 L N -0.015 121.218 121.223 0.016 0.000 3.141 81 L HA 0.255 4.595 4.340 0.000 0.000 0.263 81 L C 0.341 177.218 176.870 0.012 0.000 1.312 81 L CA -0.882 53.965 54.840 0.013 0.000 1.012 81 L CB -0.220 41.849 42.059 0.016 0.000 1.408 81 L HN 0.134 nan 8.230 nan 0.000 0.559 82 K N 1.005 121.411 120.400 0.010 0.000 2.412 82 K HA 0.066 4.386 4.320 0.000 0.000 0.281 82 K C 0.431 177.034 176.600 0.005 0.000 1.027 82 K CA 0.506 56.799 56.287 0.009 0.000 0.989 82 K CB 0.276 32.781 32.500 0.008 0.000 0.935 82 K HN 0.179 nan 8.250 nan 0.000 0.475 83 D N 1.681 122.084 120.400 0.006 0.000 3.059 83 D HA -0.206 4.434 4.640 0.000 0.000 0.220 83 D C -0.962 175.333 176.300 -0.008 0.000 1.169 83 D CA 1.165 55.165 54.000 0.000 0.000 0.902 83 D CB -0.714 40.084 40.800 -0.004 0.000 1.116 83 D HN 0.577 nan 8.370 nan 0.000 0.417 84 K N 0.726 121.124 120.400 -0.003 0.000 2.235 84 K HA 0.328 4.648 4.320 0.000 0.000 0.266 84 K C 0.231 176.827 176.600 -0.006 0.000 0.980 84 K CA -0.808 55.471 56.287 -0.013 0.000 0.849 84 K CB 1.351 33.847 32.500 -0.007 0.000 1.098 84 K HN -0.098 nan 8.250 nan 0.000 0.445 85 R N 2.165 122.635 120.500 -0.049 0.000 2.370 85 R HA 0.143 4.483 4.340 0.000 0.000 0.309 85 R C -0.172 176.147 176.300 0.030 0.000 1.059 85 R CA -0.256 55.809 56.100 -0.059 0.000 0.981 85 R CB -0.052 30.037 30.300 -0.352 0.000 0.972 85 R HN 0.248 nan 8.270 nan 0.000 0.437 86 V N 3.130 123.141 119.914 0.162 0.000 2.630 86 V HA 0.421 4.541 4.120 0.000 0.000 0.305 86 V C -0.109 176.139 176.094 0.258 0.000 1.046 86 V CA -0.902 61.491 62.300 0.155 0.000 0.934 86 V CB 2.154 34.035 31.823 0.095 0.000 1.003 86 V HN 0.500 nan 8.190 nan 0.000 0.451 87 V N 6.134 126.160 119.914 0.186 0.000 2.524 87 V HA 0.556 4.676 4.120 0.000 0.000 0.297 87 V C -0.659 175.484 176.094 0.082 0.000 1.035 87 V CA -0.291 62.109 62.300 0.166 0.000 0.867 87 V CB 1.529 33.479 31.823 0.212 0.000 1.004 87 V HN 0.753 nan 8.190 nan 0.000 0.426 88 I N 7.086 127.692 120.570 0.060 0.000 2.342 88 I HA 0.450 4.620 4.170 0.000 0.000 0.291 88 I C -0.394 175.742 176.117 0.031 0.000 1.010 88 I CA -0.597 60.723 61.300 0.035 0.000 1.308 88 I CB 1.763 39.779 38.000 0.027 0.000 1.400 88 I HN 0.321 nan 8.210 nan 0.000 0.488 89 V N 5.374 125.297 119.914 0.014 0.000 2.417 89 V HA 0.462 4.582 4.120 0.000 0.000 0.291 89 V C -0.592 175.497 176.094 -0.009 0.000 1.024 89 V CA -0.393 61.910 62.300 0.005 0.000 0.861 89 V CB 1.806 33.621 31.823 -0.013 0.000 0.985 89 V HN 0.692 nan 8.190 nan 0.000 0.436 90 D N 1.354 121.754 120.400 -0.001 0.000 2.596 90 D HA 0.360 5.000 4.640 0.000 0.000 0.234 90 D C 0.373 176.667 176.300 -0.010 0.000 1.181 90 D CA -0.387 53.608 54.000 -0.009 0.000 0.856 90 D CB 2.239 43.046 40.800 0.011 0.000 1.498 90 D HN 0.546 nan 8.370 nan 0.000 0.446 91 D N 0.601 120.977 120.400 -0.041 0.000 2.123 91 D HA -0.002 4.638 4.640 0.000 0.000 0.200 91 D C 0.540 176.894 176.300 0.090 0.000 0.976 91 D CA 0.670 54.619 54.000 -0.085 0.000 0.831 91 D CB 0.197 40.735 40.800 -0.436 0.000 0.974 91 D HN 0.092 nan 8.370 nan 0.000 0.469 92 V N -0.972 118.993 119.914 0.085 0.000 3.000 92 V HA 0.370 4.490 4.120 0.000 0.000 0.300 92 V C -1.662 174.430 176.094 -0.004 0.000 1.251 92 V CA -0.842 61.501 62.300 0.072 0.000 0.972 92 V CB 2.254 34.152 31.823 0.125 0.000 1.065 92 V HN 0.113 nan 8.190 nan 0.000 0.431 93 S N 3.933 119.590 115.700 -0.071 0.000 2.464 93 S HA 0.280 4.750 4.470 0.000 0.000 0.313 93 S C 0.333 174.859 174.600 -0.123 0.000 1.078 93 S CA -0.218 57.931 58.200 -0.085 0.000 1.096 93 S CB 0.458 63.585 63.200 -0.121 0.000 1.032 93 S HN 0.906 nan 8.310 nan 0.000 0.498 94 D N 2.809 123.185 120.400 -0.041 0.000 2.178 94 D HA -0.054 4.586 4.640 0.000 0.000 0.217 94 D C 2.031 178.422 176.300 0.153 0.000 0.992 94 D CA 1.865 55.880 54.000 0.025 0.000 0.895 94 D CB -0.059 40.810 40.800 0.115 0.000 1.031 94 D HN 0.618 nan 8.370 nan 0.000 0.453 95 T N -3.519 111.137 114.554 0.170 0.000 3.037 95 T HA 0.342 4.692 4.350 0.000 0.000 0.251 95 T C 1.564 176.315 174.700 0.085 0.000 1.079 95 T CA 0.933 63.145 62.100 0.186 0.000 1.067 95 T CB 0.733 69.660 68.868 0.098 0.000 0.948 95 T HN 0.320 nan 8.240 nan 0.000 0.496 96 G N 1.726 110.552 108.800 0.043 0.000 2.157 96 G HA2 -0.324 3.636 3.960 0.000 0.000 0.248 96 G HA3 -0.324 3.636 3.960 0.000 0.000 0.248 96 G C 0.710 175.629 174.900 0.032 0.000 0.979 96 G CA 0.683 45.799 45.100 0.027 0.000 0.650 96 G HN 0.651 nan 8.290 nan 0.000 0.529 97 K N -0.058 120.349 120.400 0.011 0.000 1.991 97 K HA -0.116 4.204 4.320 0.000 0.000 0.212 97 K C 2.550 179.223 176.600 0.123 0.000 1.049 97 K CA 2.225 58.505 56.287 -0.011 0.000 0.932 97 K CB -0.420 31.950 32.500 -0.217 0.000 0.717 97 K HN 0.331 nan 8.250 nan 0.000 0.441 98 T N 2.073 116.720 114.554 0.156 0.000 2.746 98 T HA -0.118 4.232 4.350 0.000 0.000 0.267 98 T C 1.865 176.644 174.700 0.132 0.000 1.039 98 T CA 1.345 63.591 62.100 0.244 0.000 1.142 98 T CB -0.175 68.821 68.868 0.213 0.000 0.866 98 T HN 0.164 nan 8.240 nan 0.000 0.444 99 L N 0.689 121.962 121.223 0.083 0.000 2.042 99 L HA -0.147 4.193 4.340 0.000 0.000 0.210 99 L C 2.789 179.688 176.870 0.049 0.000 1.076 99 L CA 1.523 56.394 54.840 0.052 0.000 0.749 99 L CB -0.562 41.516 42.059 0.031 0.000 0.893 99 L HN 0.360 nan 8.230 nan 0.000 0.432 100 E N -0.515 119.719 120.200 0.057 0.000 2.110 100 E HA -0.198 4.152 4.350 0.000 0.000 0.193 100 E C 2.232 178.863 176.600 0.052 0.000 0.988 100 E CA 1.366 57.796 56.400 0.049 0.000 0.804 100 E CB -0.058 29.673 29.700 0.051 0.000 0.745 100 E HN 0.308 nan 8.360 nan 0.000 0.458 101 V N 0.868 120.828 119.914 0.076 0.000 2.343 101 V HA -0.216 3.905 4.120 0.000 0.000 0.247 101 V C 2.316 178.422 176.094 0.020 0.000 1.051 101 V CA 1.276 63.607 62.300 0.051 0.000 1.036 101 V CB -0.328 31.529 31.823 0.056 0.000 0.654 101 V HN 0.132 nan 8.190 nan 0.000 0.451 102 V N -0.119 119.809 119.914 0.024 0.000 2.515 102 V HA -0.183 3.937 4.120 0.000 0.000 0.250 102 V C 2.123 178.222 176.094 0.009 0.000 1.058 102 V CA 1.767 64.072 62.300 0.008 0.000 1.064 102 V CB -0.488 31.343 31.823 0.013 0.000 0.675 102 V HN 0.464 nan 8.190 nan 0.000 0.461 103 I N -0.353 120.227 120.570 0.017 0.000 2.614 103 I HA -0.121 4.049 4.170 0.000 0.000 0.258 103 I C 2.451 178.575 176.117 0.013 0.000 1.189 103 I CA 0.997 62.306 61.300 0.015 0.000 1.462 103 I CB -0.259 37.751 38.000 0.016 0.000 1.092 103 I HN 0.315 nan 8.210 nan 0.000 0.442 104 E N 0.596 120.803 120.200 0.011 0.000 2.230 104 E HA -0.099 4.251 4.350 0.000 0.000 0.192 104 E C 1.892 178.492 176.600 0.001 0.000 0.987 104 E CA 0.642 57.047 56.400 0.009 0.000 0.841 104 E CB 0.106 29.812 29.700 0.011 0.000 0.783 104 E HN 0.433 nan 8.360 nan 0.000 0.481 105 E N 0.398 120.594 120.200 -0.007 0.000 2.216 105 E HA -0.041 4.309 4.350 0.000 0.000 0.192 105 E C 2.161 178.754 176.600 -0.012 0.000 0.988 105 E CA 0.306 56.694 56.400 -0.019 0.000 0.834 105 E CB 0.130 29.808 29.700 -0.037 0.000 0.772 105 E HN 0.073 nan 8.360 nan 0.000 0.479 106 V N 1.304 121.216 119.914 -0.003 0.000 2.719 106 V HA -0.132 3.988 4.120 0.000 0.000 0.252 106 V C 2.085 178.186 176.094 0.012 0.000 1.065 106 V CA 1.270 63.574 62.300 0.005 0.000 1.086 106 V CB -0.251 31.580 31.823 0.013 0.000 0.700 106 V HN 0.161 nan 8.190 nan 0.000 0.467 107 K N 0.142 120.549 120.400 0.011 0.000 2.186 107 K HA -0.021 4.299 4.320 0.000 0.000 0.202 107 K C 2.102 178.709 176.600 0.012 0.000 1.052 107 K CA 0.670 56.965 56.287 0.014 0.000 0.965 107 K CB -0.094 32.414 32.500 0.014 0.000 0.746 107 K HN 0.360 nan 8.250 nan 0.000 0.457 108 K N 0.826 121.232 120.400 0.009 0.000 2.280 108 K HA -0.050 4.270 4.320 0.000 0.000 0.202 108 K C 1.493 178.102 176.600 0.014 0.000 1.047 108 K CA 0.794 57.087 56.287 0.010 0.000 0.942 108 K CB 0.052 32.556 32.500 0.007 0.000 0.739 108 K HN 0.129 nan 8.250 nan 0.000 0.457 109 L N -0.306 120.925 121.223 0.013 0.000 2.607 109 L HA 0.151 4.491 4.340 0.000 0.000 0.228 109 L C 0.767 177.648 176.870 0.018 0.000 1.123 109 L CA 0.018 54.868 54.840 0.018 0.000 0.890 109 L CB 0.255 42.324 42.059 0.015 0.000 1.103 109 L HN 0.337 nan 8.230 nan 0.000 0.468 110 G N 0.850 109.660 108.800 0.017 0.000 2.182 110 G HA2 -0.260 3.700 3.960 0.000 0.000 0.248 110 G HA3 -0.260 3.700 3.960 0.000 0.000 0.248 110 G C 0.427 175.338 174.900 0.019 0.000 1.042 110 G CA 0.012 45.122 45.100 0.017 0.000 0.775 110 G HN 0.486 nan 8.290 nan 0.000 0.501 111 A N -0.114 122.719 122.820 0.022 0.000 2.566 111 A HA 0.466 4.786 4.320 0.000 0.000 0.245 111 A C 1.470 179.075 177.584 0.034 0.000 1.056 111 A CA 1.624 53.679 52.037 0.030 0.000 0.757 111 A CB 0.272 19.294 19.000 0.036 0.000 0.979 111 A HN 0.809 nan 8.150 nan 0.000 0.508 112 K N 2.025 122.446 120.400 0.034 0.000 1.969 112 K HA -0.101 4.219 4.320 0.000 0.000 0.220 112 K C 0.675 177.309 176.600 0.056 0.000 1.040 112 K CA 1.670 57.979 56.287 0.036 0.000 0.981 112 K CB -0.098 32.417 32.500 0.026 0.000 0.746 112 K HN 0.826 nan 8.250 nan 0.000 0.444 113 E N -0.044 120.209 120.200 0.088 0.000 2.221 113 E HA 0.415 4.765 4.350 0.000 0.000 0.268 113 E C -1.240 175.465 176.600 0.174 0.000 0.933 113 E CA -0.644 55.838 56.400 0.138 0.000 0.809 113 E CB 1.411 31.238 29.700 0.212 0.000 1.190 113 E HN 0.279 nan 8.360 nan 0.000 0.406 114 I N 2.837 123.485 120.570 0.130 0.000 2.499 114 I HA 0.373 4.543 4.170 0.000 0.000 0.288 114 I C -0.664 175.456 176.117 0.005 0.000 1.048 114 I CA -0.803 60.556 61.300 0.097 0.000 1.062 114 I CB 1.956 39.988 38.000 0.052 0.000 1.238 114 I HN 0.271 nan 8.210 nan 0.000 0.426 115 K N 5.423 125.801 120.400 -0.037 0.000 2.340 115 K HA 0.760 5.080 4.320 0.000 0.000 0.244 115 K C -1.345 175.237 176.600 -0.030 0.000 0.973 115 K CA -0.465 55.721 56.287 -0.168 0.000 0.828 115 K CB 2.228 34.407 32.500 -0.536 0.000 1.226 115 K HN 0.446 nan 8.250 nan 0.000 0.437 116 I N 1.696 122.259 120.570 -0.012 0.000 2.499 116 I HA 0.563 4.733 4.170 0.000 0.000 0.288 116 I C -1.007 175.175 176.117 0.109 0.000 1.048 116 I CA -0.952 60.371 61.300 0.038 0.000 1.062 116 I CB 2.141 40.146 38.000 0.009 0.000 1.238 116 I HN 0.588 nan 8.210 nan 0.000 0.426 117 A N 5.515 128.406 122.820 0.118 0.000 2.355 117 A HA 0.857 5.177 4.320 0.000 0.000 0.317 117 A C -1.052 176.591 177.584 0.099 0.000 1.094 117 A CA -0.361 51.764 52.037 0.148 0.000 0.764 117 A CB 1.331 20.397 19.000 0.110 0.000 1.230 117 A HN 0.776 nan 8.150 nan 0.000 0.448 118 C N 1.341 120.716 119.300 0.126 0.000 3.090 118 C HA 0.460 4.920 4.460 0.000 0.000 0.305 118 C C 1.684 176.761 174.990 0.145 0.000 1.292 118 C CA -0.541 58.541 59.018 0.107 0.000 1.482 118 C CB 1.345 29.133 27.740 0.080 0.000 1.897 118 C HN 0.968 nan 8.230 nan 0.000 0.469 119 L N 1.345 122.663 121.223 0.159 0.000 2.072 119 L HA 0.174 4.514 4.340 0.000 0.000 0.205 119 L C 1.060 178.105 176.870 0.292 0.000 1.079 119 L CA 1.522 56.504 54.840 0.236 0.000 0.752 119 L CB -0.327 41.947 42.059 0.357 0.000 0.906 119 L HN 0.845 nan 8.230 nan 0.000 0.436 120 A N -0.473 122.495 122.820 0.246 0.000 2.593 120 A HA 0.773 5.093 4.320 0.000 0.000 0.290 120 A C -1.011 176.509 177.584 -0.106 0.000 1.126 120 A CA -0.563 51.562 52.037 0.148 0.000 0.695 120 A CB 1.812 20.932 19.000 0.200 0.000 1.290 120 A HN 0.113 nan 8.150 nan 0.000 0.414 121 M N -0.645 118.750 119.600 -0.341 0.000 2.569 121 M HA 0.759 5.239 4.480 0.000 0.000 0.279 121 M C -1.465 174.541 176.300 -0.490 0.000 1.253 121 M CA -0.353 54.658 55.300 -0.480 0.000 0.867 121 M CB 1.983 34.103 32.600 -0.800 0.000 1.727 121 M HN 0.358 nan 8.290 nan 0.000 0.467 122 K N 1.766 121.834 120.400 -0.552 0.000 2.221 122 K HA 0.488 4.808 4.320 0.000 0.000 0.258 122 K C -2.258 173.794 176.600 -0.912 0.000 0.944 122 K CA -1.838 53.951 56.287 -0.829 0.000 0.823 122 K CB 1.652 33.519 32.500 -1.056 0.000 1.113 122 K HN 0.347 nan 8.250 nan 0.000 0.431 123 P HA -0.228 nan 4.420 nan 0.000 0.222 123 P C 0.352 177.493 177.300 -0.264 0.000 1.155 123 P CA 1.641 64.482 63.100 -0.431 0.000 0.890 123 P CB 0.008 31.547 31.700 -0.268 0.000 0.790 124 W N -2.329 118.941 121.300 -0.050 0.000 3.003 124 W HA 0.287 4.947 4.660 0.000 0.000 0.257 124 W C 0.622 177.114 176.519 -0.045 0.000 1.308 124 W CA 0.047 57.367 57.345 -0.041 0.000 1.529 124 W CB -1.980 27.460 29.460 -0.033 0.000 1.115 124 W HN -0.243 nan 8.180 nan 0.000 0.659 125 T N 1.855 116.357 114.554 -0.085 0.000 2.923 125 T HA -0.049 4.301 4.350 0.000 0.000 0.320 125 T C 1.446 176.163 174.700 0.029 0.000 1.074 125 T CA 1.410 63.510 62.100 -0.001 0.000 1.131 125 T CB 0.594 69.379 68.868 -0.139 0.000 1.058 125 T HN 0.363 nan 8.240 nan 0.000 0.535 126 S N 2.414 118.140 115.700 0.043 0.000 2.575 126 S HA 0.253 4.723 4.470 0.000 0.000 0.215 126 S C 0.211 174.814 174.600 0.006 0.000 0.966 126 S CA -0.393 57.825 58.200 0.029 0.000 0.911 126 S CB 0.324 63.545 63.200 0.035 0.000 0.780 126 S HN 0.476 nan 8.310 nan 0.000 0.514 127 V N 2.459 122.367 119.914 -0.011 0.000 2.443 127 V HA 0.335 4.455 4.120 0.000 0.000 0.272 127 V C -0.429 175.638 176.094 -0.045 0.000 1.002 127 V CA -0.744 61.545 62.300 -0.019 0.000 0.840 127 V CB 1.392 33.211 31.823 -0.007 0.000 1.042 127 V HN 0.278 nan 8.190 nan 0.000 0.446 128 V N 6.818 126.704 119.914 -0.047 0.000 2.572 128 V HA 0.198 4.318 4.120 0.000 0.000 0.291 128 V C -1.867 174.213 176.094 -0.023 0.000 1.039 128 V CA -1.057 61.209 62.300 -0.055 0.000 1.055 128 V CB 1.042 32.849 31.823 -0.026 0.000 0.969 128 V HN 0.642 nan 8.190 nan 0.000 0.482 129 P HA 0.173 nan 4.420 nan 0.000 0.275 129 P C 0.467 177.779 177.300 0.020 0.000 1.228 129 P CA -0.284 62.849 63.100 0.055 0.000 0.786 129 P CB 0.599 32.380 31.700 0.135 0.000 0.927 130 D N 0.623 120.948 120.400 -0.124 0.000 2.219 130 D HA -0.088 4.552 4.640 0.000 0.000 0.205 130 D C -0.110 175.771 176.300 -0.699 0.000 0.970 130 D CA 1.730 55.469 54.000 -0.435 0.000 0.851 130 D CB 0.091 40.551 40.800 -0.567 0.000 0.943 130 D HN 0.477 nan 8.370 nan 0.000 0.488 131 Y N -0.639 119.648 120.300 -0.021 0.000 2.396 131 Y HA 0.330 4.880 4.550 0.000 0.000 0.332 131 Y C -0.493 175.423 175.900 0.028 0.000 1.034 131 Y CA -1.440 56.620 58.100 -0.067 0.000 1.057 131 Y CB 1.434 39.849 38.460 -0.075 0.000 1.220 131 Y HN -0.131 nan 8.280 nan 0.000 0.440 132 Y N -1.103 119.222 120.300 0.042 0.000 2.656 132 Y HA 0.722 5.272 4.550 0.000 0.000 0.334 132 Y C -1.311 174.528 175.900 -0.101 0.000 1.179 132 Y CA -1.304 56.783 58.100 -0.021 0.000 1.050 132 Y CB 0.456 38.897 38.460 -0.031 0.000 1.308 132 Y HN 0.268 nan 8.280 nan 0.000 0.456 133 V N -0.115 119.818 119.914 0.032 0.000 3.013 133 V HA 0.287 4.407 4.120 0.000 0.000 0.238 133 V C -0.337 175.555 176.094 -0.337 0.000 1.161 133 V CA 0.302 62.396 62.300 -0.343 0.000 1.170 133 V CB 0.116 31.503 31.823 -0.726 0.000 0.917 133 V HN 0.618 nan 8.190 nan 0.000 0.478 134 F N 0.858 120.935 119.950 0.212 0.000 2.443 134 F HA 0.657 5.184 4.527 0.000 0.000 0.335 134 F C 0.331 176.161 175.800 0.050 0.000 1.104 134 F CA -0.562 57.498 58.000 0.101 0.000 1.013 134 F CB 1.254 40.258 39.000 0.007 0.000 1.136 134 F HN -0.139 nan 8.300 nan 0.000 0.470 135 R N 1.866 122.491 120.500 0.208 0.000 2.513 135 R HA 0.642 4.982 4.340 0.000 0.000 0.301 135 R C -1.342 174.933 176.300 -0.041 0.000 0.968 135 R CA -0.174 55.931 56.100 0.009 0.000 0.872 135 R CB 1.957 32.294 30.300 0.062 0.000 1.177 135 R HN 0.835 nan 8.270 nan 0.000 0.444 136 T N 1.318 115.782 114.554 -0.149 0.000 2.802 136 T HA 0.221 4.571 4.350 0.000 0.000 0.311 136 T C -0.341 174.223 174.700 -0.225 0.000 1.405 136 T CA -0.487 61.524 62.100 -0.149 0.000 1.016 136 T CB 1.837 70.619 68.868 -0.144 0.000 1.352 136 T HN 0.727 nan 8.240 nan 0.000 0.498 137 E N 0.330 120.457 120.200 -0.123 0.000 2.473 137 E HA 0.214 4.564 4.350 0.000 0.000 0.204 137 E C 0.244 176.917 176.600 0.121 0.000 0.994 137 E CA -0.094 56.288 56.400 -0.029 0.000 0.945 137 E CB 0.615 30.395 29.700 0.135 0.000 0.990 137 E HN 0.385 nan 8.360 nan 0.000 0.493 138 K N 0.774 121.186 120.400 0.021 0.000 2.120 138 K HA 0.067 4.387 4.320 0.000 0.000 0.245 138 K C -0.157 176.460 176.600 0.029 0.000 1.024 138 K CA -0.432 55.878 56.287 0.038 0.000 0.906 138 K CB 0.763 33.244 32.500 -0.032 0.000 1.051 138 K HN 0.044 nan 8.250 nan 0.000 0.491 139 W N 3.179 124.405 121.300 -0.125 0.000 2.287 139 W HA 0.254 4.914 4.660 0.000 0.000 0.313 139 W C -1.005 175.321 176.519 -0.322 0.000 1.267 139 W CA -0.515 56.728 57.345 -0.171 0.000 1.201 139 W CB 0.294 29.664 29.460 -0.149 0.000 1.196 139 W HN 0.392 nan 8.180 nan 0.000 0.536 140 I N 6.780 126.732 120.570 -1.029 0.000 2.315 140 I HA 0.113 4.283 4.170 0.000 0.000 0.291 140 I C -0.185 175.214 176.117 -1.198 0.000 1.006 140 I CA -0.871 59.793 61.300 -1.060 0.000 1.265 140 I CB 1.336 38.635 38.000 -1.167 0.000 1.387 140 I HN -0.047 nan 8.210 nan 0.000 0.475 141 V N 7.325 126.685 119.914 -0.923 0.000 2.333 141 V HA 0.291 4.411 4.120 0.000 0.000 0.274 141 V C 0.092 175.752 176.094 -0.724 0.000 1.028 141 V CA -0.394 61.517 62.300 -0.648 0.000 0.851 141 V CB 0.325 31.810 31.823 -0.564 0.000 1.000 141 V HN 0.394 nan 8.190 nan 0.000 0.456 142 F N 6.119 125.666 119.950 -0.671 0.000 2.403 142 F HA 0.276 4.803 4.527 0.000 0.000 0.320 142 F C -0.884 174.410 175.800 -0.843 0.000 1.176 142 F CA -1.595 55.802 58.000 -1.005 0.000 1.206 142 F CB 0.359 38.153 39.000 -2.010 0.000 1.235 142 F HN 0.356 nan 8.300 nan 0.000 0.565 143 P HA -0.166 nan 4.420 nan 0.000 0.219 143 P C 0.539 177.627 177.300 -0.353 0.000 1.146 143 P CA 1.381 64.058 63.100 -0.705 0.000 0.808 143 P CB -0.184 30.510 31.700 -1.675 0.000 0.779 144 W N -0.658 120.500 121.300 -0.237 0.000 3.330 144 W HA 0.403 5.063 4.660 0.000 0.000 0.348 144 W C -0.200 176.386 176.519 0.112 0.000 1.205 144 W CA -0.516 56.890 57.345 0.102 0.000 1.841 144 W CB -0.706 28.867 29.460 0.189 0.000 1.084 144 W HN -0.155 nan 8.180 nan 0.000 0.665 145 E N 1.450 121.562 120.200 -0.146 0.000 2.202 145 E HA 0.238 4.588 4.350 0.000 0.000 0.272 145 E C -0.458 176.167 176.600 0.041 0.000 0.951 145 E CA -0.830 55.564 56.400 -0.010 0.000 0.813 145 E CB 1.401 31.057 29.700 -0.073 0.000 1.151 145 E HN -0.078 nan 8.360 nan 0.000 0.398 146 E N 1.041 121.289 120.200 0.079 0.000 2.314 146 E HA 0.296 4.647 4.350 0.000 0.000 0.262 146 E C -0.885 175.856 176.600 0.234 0.000 1.093 146 E CA -0.227 56.175 56.400 0.003 0.000 0.908 146 E CB 0.432 30.154 29.700 0.037 0.000 1.091 146 E HN 0.197 nan 8.360 nan 0.000 0.425 147 F N 0.658 120.661 119.950 0.088 0.000 2.425 147 F HA 0.460 4.987 4.527 0.000 0.000 0.331 147 F C -1.606 174.229 175.800 0.060 0.000 1.085 147 F CA -3.003 55.051 58.000 0.090 0.000 1.028 147 F CB -0.223 38.838 39.000 0.102 0.000 1.177 147 F HN 0.224 nan 8.300 nan 0.000 0.487 148 P HA 0.455 nan 4.420 nan 0.000 0.281 148 P C -1.096 176.268 177.300 0.105 0.000 1.249 148 P CA -0.444 62.726 63.100 0.118 0.000 0.810 148 P CB 1.068 32.796 31.700 0.047 0.000 1.008 149 V N 3.162 123.120 119.914 0.073 0.000 2.472 149 V HA 0.332 4.452 4.120 0.000 0.000 0.290 149 V C 0.320 176.433 176.094 0.030 0.000 1.037 149 V CA -0.585 61.750 62.300 0.058 0.000 0.908 149 V CB 1.294 33.149 31.823 0.053 0.000 0.985 149 V HN 0.400 nan 8.190 nan 0.000 0.454 150 I N 4.131 124.714 120.570 0.021 0.000 2.304 150 I HA 0.402 4.573 4.170 0.000 0.000 0.291 150 I C 0.189 176.310 176.117 0.007 0.000 1.018 150 I CA -0.135 61.169 61.300 0.007 0.000 1.260 150 I CB 0.931 38.931 38.000 -0.002 0.000 1.390 150 I HN 0.661 nan 8.210 nan 0.000 0.475 151 E N 5.848 126.050 120.200 0.004 0.000 2.207 151 E HA 0.410 4.760 4.350 0.000 0.000 0.270 151 E C -0.602 175.998 176.600 -0.001 0.000 0.927 151 E CA -0.981 55.422 56.400 0.004 0.000 0.799 151 E CB 2.264 31.968 29.700 0.006 0.000 1.172 151 E HN 0.412 nan 8.360 nan 0.000 0.404 152 K N 0.000 120.400 120.400 -0.000 0.000 2.780 152 K HA 0.000 4.320 4.320 0.000 0.000 0.191 152 K CA 0.000 56.286 56.287 -0.002 0.000 0.838 152 K CB 0.000 32.499 32.500 -0.001 0.000 1.064 152 K HN 0.000 nan 8.250 nan 0.000 0.543