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 2xi7_1_D DATA FIRST_RESID 0 DATA SEQUENCE GMDYQEYQQF LARINTARDA CVAKDIDVDL LMARHDYFGR ELCKSLNIEY DATA SEQUENCE RNDVPFIDII LDIRPEVDPL TIDAPHITPD NYLYINNVLY IIDYKVSVSN DATA SEQUENCE ESSVITYDKY YELTRDISDR LSIPIEIVII RIDPVSRDLH INSDRFKELY DATA SEQUENCE PTIVVDINFN QFFDLKQLLY EKFGDDEEFL LKVA 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 0 G HA2 0.000 nan 3.960 nan 0.000 0.244 0 G HA3 0.000 3.962 3.960 0.003 0.000 0.244 0 G C 0.000 174.775 174.900 -0.208 0.000 0.946 0 G CA 0.000 45.072 45.100 -0.047 0.000 0.502 1 M N 1.731 121.073 119.600 -0.431 0.000 2.243 1 M HA 0.575 5.057 4.480 0.003 0.000 0.341 1 M C -0.182 176.066 176.300 -0.085 0.000 1.130 1 M CA -0.092 54.990 55.300 -0.362 0.000 1.162 1 M CB 0.903 33.272 32.600 -0.386 0.000 1.497 1 M HN 0.307 nan 8.290 nan 0.000 0.456 2 D N 2.036 122.449 120.400 0.022 0.000 2.730 2 D HA -0.187 4.454 4.640 0.003 0.000 0.225 2 D C 0.293 176.658 176.300 0.108 0.000 1.107 2 D CA 0.931 54.980 54.000 0.082 0.000 0.837 2 D CB 0.303 41.159 40.800 0.094 0.000 1.171 2 D HN 0.662 nan 8.370 nan 0.000 0.498 3 Y N 2.798 123.102 120.300 0.006 0.000 2.314 3 Y HA -0.146 4.405 4.550 0.001 0.000 0.293 3 Y C 2.089 178.035 175.900 0.076 0.000 1.129 3 Y CA 1.500 59.611 58.100 0.019 0.000 1.201 3 Y CB 0.022 38.471 38.460 -0.018 0.000 0.999 3 Y HN 0.602 nan 8.280 nan 0.000 0.541 4 Q N 0.404 120.285 119.800 0.135 0.000 2.079 4 Q HA -0.254 4.088 4.340 0.003 0.000 0.200 4 Q C 2.283 178.248 176.000 -0.059 0.000 0.974 4 Q CA 1.856 57.674 55.803 0.026 0.000 0.840 4 Q CB -0.190 28.599 28.738 0.085 0.000 0.898 4 Q HN 0.675 nan 8.270 nan 0.000 0.430 5 E N -0.646 119.548 120.200 -0.010 0.000 2.070 5 E HA -0.265 4.087 4.350 0.003 0.000 0.197 5 E C 1.792 178.392 176.600 0.000 0.000 1.004 5 E CA 1.443 57.824 56.400 -0.032 0.000 0.805 5 E CB -0.276 29.472 29.700 0.080 0.000 0.744 5 E HN 0.454 nan 8.360 nan 0.000 0.451 6 Y N 1.097 121.345 120.300 -0.088 0.000 2.128 6 Y HA -0.295 4.256 4.550 0.001 0.000 0.284 6 Y C 2.422 178.240 175.900 -0.137 0.000 1.154 6 Y CA 1.974 60.018 58.100 -0.094 0.000 1.149 6 Y CB -0.055 38.274 38.460 -0.218 0.000 0.976 6 Y HN 0.084 nan 8.280 nan 0.000 0.505 7 Q N 0.373 120.079 119.800 -0.158 0.000 2.050 7 Q HA -0.232 4.110 4.340 0.003 0.000 0.202 7 Q C 2.217 178.110 176.000 -0.178 0.000 0.980 7 Q CA 2.025 57.702 55.803 -0.211 0.000 0.840 7 Q CB -0.508 28.061 28.738 -0.281 0.000 0.898 7 Q HN 0.679 nan 8.270 nan 0.000 0.424 8 Q N -0.676 119.008 119.800 -0.194 0.000 2.096 8 Q HA -0.156 4.186 4.340 0.003 0.000 0.204 8 Q C 1.969 177.825 176.000 -0.240 0.000 0.982 8 Q CA 1.302 56.967 55.803 -0.230 0.000 0.850 8 Q CB -0.226 28.324 28.738 -0.313 0.000 0.901 8 Q HN 0.271 nan 8.270 nan 0.000 0.422 9 F N 0.506 120.349 119.950 -0.180 0.000 2.171 9 F HA -0.177 4.351 4.527 0.002 0.000 0.300 9 F C 2.062 177.729 175.800 -0.222 0.000 1.090 9 F CA 0.937 58.821 58.000 -0.194 0.000 1.293 9 F CB -0.368 38.486 39.000 -0.244 0.000 1.013 9 F HN 0.055 nan 8.300 nan 0.000 0.486 10 L N -0.872 120.269 121.223 -0.137 0.000 2.056 10 L HA -0.214 4.128 4.340 0.003 0.000 0.207 10 L C 2.666 179.497 176.870 -0.066 0.000 1.078 10 L CA 1.207 55.956 54.840 -0.152 0.000 0.749 10 L CB -0.806 41.129 42.059 -0.207 0.000 0.901 10 L HN 0.160 nan 8.230 nan 0.000 0.433 11 A N 0.186 122.966 122.820 -0.067 0.000 1.865 11 A HA -0.263 4.059 4.320 0.003 0.000 0.217 11 A C 2.272 179.844 177.584 -0.020 0.000 1.191 11 A CA 1.800 53.812 52.037 -0.042 0.000 0.623 11 A CB -0.595 18.374 19.000 -0.052 0.000 0.826 11 A HN 0.345 nan 8.150 nan 0.000 0.444 12 R N -0.606 119.883 120.500 -0.019 0.000 2.096 12 R HA -0.146 4.196 4.340 0.003 0.000 0.240 12 R C 2.018 178.341 176.300 0.037 0.000 1.139 12 R CA 1.822 57.928 56.100 0.010 0.000 0.952 12 R CB -0.604 29.712 30.300 0.027 0.000 0.854 12 R HN 0.608 nan 8.270 nan 0.000 0.436 13 I N 0.630 121.227 120.570 0.045 0.000 2.286 13 I HA -0.257 3.915 4.170 0.003 0.000 0.248 13 I C 1.598 177.750 176.117 0.059 0.000 1.115 13 I CA 1.341 62.678 61.300 0.062 0.000 1.392 13 I CB -0.296 37.730 38.000 0.043 0.000 1.065 13 I HN 0.236 nan 8.210 nan 0.000 0.418 14 N N -0.048 118.666 118.700 0.022 0.000 2.171 14 N HA -0.156 4.586 4.740 0.003 0.000 0.184 14 N C 1.786 177.303 175.510 0.012 0.000 1.021 14 N CA 1.874 54.929 53.050 0.008 0.000 0.854 14 N CB -0.035 38.449 38.487 -0.005 0.000 0.994 14 N HN 0.374 nan 8.380 nan 0.000 0.426 15 T N -2.079 112.486 114.554 0.017 0.000 3.118 15 T HA 0.282 4.634 4.350 0.003 0.000 0.260 15 T C 0.616 175.341 174.700 0.042 0.000 1.139 15 T CA -0.184 61.927 62.100 0.018 0.000 1.085 15 T CB -0.143 68.731 68.868 0.009 0.000 0.934 15 T HN 0.139 nan 8.240 nan 0.000 0.518 16 A N 1.160 124.028 122.820 0.080 0.000 2.401 16 A HA 0.637 4.959 4.320 0.003 0.000 0.259 16 A C 0.985 178.705 177.584 0.227 0.000 1.103 16 A CA -0.685 51.437 52.037 0.142 0.000 0.789 16 A CB 0.291 19.381 19.000 0.149 0.000 1.035 16 A HN 0.519 nan 8.150 nan 0.000 0.491 17 R N 0.480 121.107 120.500 0.211 0.000 2.541 17 R HA 0.171 4.513 4.340 0.003 0.000 0.332 17 R C -1.051 175.398 176.300 0.249 0.000 0.951 17 R CA -0.085 56.118 56.100 0.173 0.000 1.136 17 R CB 0.784 31.120 30.300 0.060 0.000 1.449 17 R HN 0.754 nan 8.270 nan 0.000 0.531 18 D N -0.459 120.099 120.400 0.264 0.000 2.738 18 D HA 0.241 4.883 4.640 0.003 0.000 0.237 18 D C 0.265 176.578 176.300 0.021 0.000 1.123 18 D CA -0.254 53.839 54.000 0.155 0.000 0.856 18 D CB 2.151 42.990 40.800 0.065 0.000 1.552 18 D HN -0.046 nan 8.370 nan 0.000 0.480 19 A N 1.065 123.917 122.820 0.054 0.000 1.908 19 A HA -0.209 4.113 4.320 0.003 0.000 0.218 19 A C 2.242 179.806 177.584 -0.034 0.000 1.181 19 A CA 1.960 53.994 52.037 -0.006 0.000 0.627 19 A CB -0.916 18.166 19.000 0.137 0.000 0.818 19 A HN 0.814 nan 8.150 nan 0.000 0.445 20 C N -1.999 117.294 119.300 -0.012 0.000 2.440 20 C HA 0.051 4.513 4.460 0.003 0.000 0.278 20 C C 2.357 177.325 174.990 -0.038 0.000 1.295 20 C CA 0.757 59.768 59.018 -0.012 0.000 1.738 20 C CB -1.564 26.177 27.740 0.000 0.000 1.987 20 C HN 0.298 nan 8.230 nan 0.000 0.492 21 V N 2.198 122.071 119.914 -0.068 0.000 2.379 21 V HA -0.070 4.052 4.120 0.003 0.000 0.245 21 V C 3.229 179.237 176.094 -0.144 0.000 1.044 21 V CA 2.174 64.430 62.300 -0.074 0.000 1.036 21 V CB -1.403 30.391 31.823 -0.048 0.000 0.664 21 V HN 0.669 nan 8.190 nan 0.000 0.453 22 A N -0.058 122.544 122.820 -0.363 0.000 1.933 22 A HA -0.257 4.065 4.320 0.003 0.000 0.218 22 A C 2.217 179.756 177.584 -0.076 0.000 1.175 22 A CA 2.261 53.970 52.037 -0.546 0.000 0.628 22 A CB -0.447 17.485 19.000 -1.780 0.000 0.814 22 A HN 0.443 nan 8.150 nan 0.000 0.444 23 K N 0.084 120.517 120.400 0.054 0.000 2.155 23 K HA -0.091 4.231 4.320 0.003 0.000 0.203 23 K C 1.277 177.906 176.600 0.048 0.000 1.052 23 K CA 1.478 57.824 56.287 0.098 0.000 0.948 23 K CB -0.261 32.240 32.500 0.003 0.000 0.728 23 K HN 0.375 nan 8.250 nan 0.000 0.448 24 D N 0.175 120.589 120.400 0.023 0.000 2.144 24 D HA -0.119 4.523 4.640 0.003 0.000 0.199 24 D C 1.767 178.112 176.300 0.075 0.000 0.984 24 D CA 1.021 55.044 54.000 0.038 0.000 0.834 24 D CB -0.024 40.792 40.800 0.027 0.000 0.955 24 D HN 0.258 nan 8.370 nan 0.000 0.465 25 I N 0.610 121.225 120.570 0.075 0.000 2.226 25 I HA -0.242 3.930 4.170 0.003 0.000 0.245 25 I C 2.115 178.297 176.117 0.109 0.000 1.100 25 I CA 0.989 62.368 61.300 0.133 0.000 1.374 25 I CB -0.115 37.942 38.000 0.095 0.000 1.057 25 I HN -0.109 nan 8.210 nan 0.000 0.413 26 D N 0.723 121.188 120.400 0.108 0.000 2.104 26 D HA -0.149 4.493 4.640 0.003 0.000 0.194 26 D C 2.203 178.540 176.300 0.063 0.000 0.994 26 D CA 1.250 55.323 54.000 0.121 0.000 0.830 26 D CB 0.027 40.945 40.800 0.196 0.000 0.959 26 D HN 0.066 nan 8.370 nan 0.000 0.452 27 V N 0.820 120.769 119.914 0.058 0.000 2.261 27 V HA -0.219 3.903 4.120 0.003 0.000 0.246 27 V C 1.999 178.132 176.094 0.065 0.000 1.047 27 V CA 2.058 64.382 62.300 0.040 0.000 1.015 27 V CB -0.571 31.271 31.823 0.032 0.000 0.642 27 V HN 0.169 nan 8.190 nan 0.000 0.446 28 D N -0.013 120.462 120.400 0.125 0.000 2.149 28 D HA -0.145 4.497 4.640 0.003 0.000 0.198 28 D C 2.125 178.561 176.300 0.226 0.000 0.990 28 D CA 1.116 55.251 54.000 0.224 0.000 0.839 28 D CB -0.293 40.718 40.800 0.351 0.000 0.948 28 D HN 0.329 nan 8.370 nan 0.000 0.460 29 L N 0.026 121.260 121.223 0.019 0.000 2.046 29 L HA -0.157 4.185 4.340 0.003 0.000 0.208 29 L C 2.446 179.282 176.870 -0.057 0.000 1.077 29 L CA 0.682 55.410 54.840 -0.186 0.000 0.747 29 L CB -0.233 41.669 42.059 -0.260 0.000 0.896 29 L HN 0.072 nan 8.230 nan 0.000 0.432 30 L N -1.327 119.864 121.223 -0.053 0.000 2.056 30 L HA -0.212 4.130 4.340 0.003 0.000 0.207 30 L C 2.581 179.418 176.870 -0.054 0.000 1.078 30 L CA 1.213 55.991 54.840 -0.102 0.000 0.749 30 L CB -0.269 41.745 42.059 -0.075 0.000 0.901 30 L HN 0.269 nan 8.230 nan 0.000 0.433 31 M N -0.898 118.717 119.600 0.025 0.000 2.132 31 M HA -0.159 4.323 4.480 0.003 0.000 0.263 31 M C 2.452 178.852 176.300 0.167 0.000 1.065 31 M CA 1.764 57.109 55.300 0.074 0.000 1.122 31 M CB -0.387 32.262 32.600 0.081 0.000 1.365 31 M HN 0.304 nan 8.290 nan 0.000 0.411 32 A N 0.085 123.025 122.820 0.201 0.000 1.969 32 A HA -0.171 4.151 4.320 0.003 0.000 0.218 32 A C 2.135 179.794 177.584 0.126 0.000 1.169 32 A CA 1.616 53.840 52.037 0.312 0.000 0.635 32 A CB -0.657 18.694 19.000 0.585 0.000 0.810 32 A HN 0.474 nan 8.150 nan 0.000 0.445 33 R N -1.191 119.119 120.500 -0.316 0.000 2.073 33 R HA -0.167 4.174 4.340 0.003 0.000 0.229 33 R C 2.275 178.503 176.300 -0.119 0.000 1.120 33 R CA 1.469 57.084 56.100 -0.808 0.000 0.967 33 R CB -0.532 29.033 30.300 -1.224 0.000 0.862 33 R HN 0.757 nan 8.270 nan 0.000 0.436 34 H N 0.727 119.744 119.070 -0.088 0.000 2.319 34 H HA -0.131 4.426 4.556 0.003 0.000 0.299 34 H C 0.887 176.349 175.328 0.224 0.000 1.092 34 H CA 2.117 58.228 56.048 0.105 0.000 1.302 34 H CB 0.007 29.833 29.762 0.106 0.000 1.373 34 H HN 0.273 nan 8.280 nan 0.000 0.497 35 D N -0.125 120.502 120.400 0.378 0.000 2.149 35 D HA -0.141 4.501 4.640 0.003 0.000 0.201 35 D C 2.096 178.491 176.300 0.158 0.000 0.972 35 D CA 0.885 55.082 54.000 0.329 0.000 0.835 35 D CB -0.823 40.203 40.800 0.377 0.000 0.966 35 D HN 0.435 nan 8.370 nan 0.000 0.476 36 Y N 1.030 121.393 120.300 0.105 0.000 2.097 36 Y HA -0.272 4.280 4.550 0.004 0.000 0.282 36 Y C 2.112 178.048 175.900 0.060 0.000 1.152 36 Y CA 1.253 59.415 58.100 0.103 0.000 1.136 36 Y CB -0.782 37.835 38.460 0.261 0.000 0.975 36 Y HN -0.054 nan 8.280 nan 0.000 0.498 37 F N 0.928 120.767 119.950 -0.186 0.000 2.126 37 F HA -0.086 4.442 4.527 0.003 0.000 0.299 37 F C 2.338 177.856 175.800 -0.470 0.000 1.096 37 F CA 1.894 59.709 58.000 -0.308 0.000 1.255 37 F CB -1.064 37.897 39.000 -0.064 0.000 0.997 37 F HN 0.088 nan 8.300 nan 0.000 0.479 38 G N 0.388 108.713 108.800 -0.792 0.000 2.446 38 G HA2 -0.264 3.697 3.960 0.003 0.000 0.217 38 G HA3 -0.264 3.697 3.960 0.003 0.000 0.217 38 G C 1.873 176.321 174.900 -0.753 0.000 1.168 38 G CA 0.883 45.210 45.100 -1.287 0.000 0.771 38 G HN 0.372 nan 8.290 nan 0.000 0.551 39 R N 0.115 120.251 120.500 -0.606 0.000 2.070 39 R HA -0.034 4.308 4.340 0.003 0.000 0.233 39 R C 2.529 178.565 176.300 -0.441 0.000 1.137 39 R CA 1.296 57.016 56.100 -0.635 0.000 0.945 39 R CB -0.291 29.638 30.300 -0.619 0.000 0.845 39 R HN 0.256 nan 8.270 nan 0.000 0.430 40 E N 1.004 120.913 120.200 -0.486 0.000 2.077 40 E HA -0.186 4.166 4.350 0.003 0.000 0.193 40 E C 2.044 178.416 176.600 -0.380 0.000 0.989 40 E CA 0.818 56.979 56.400 -0.399 0.000 0.800 40 E CB -0.320 29.098 29.700 -0.469 0.000 0.746 40 E HN 0.153 nan 8.360 nan 0.000 0.452 41 L N 0.718 121.594 121.223 -0.578 0.000 2.042 41 L HA -0.158 4.184 4.340 0.003 0.000 0.210 41 L C 2.285 178.953 176.870 -0.336 0.000 1.076 41 L CA 1.695 56.209 54.840 -0.544 0.000 0.749 41 L CB -0.638 40.845 42.059 -0.960 0.000 0.893 41 L HN 0.073 nan 8.230 nan 0.000 0.432 42 C N -0.460 118.660 119.300 -0.301 0.000 2.432 42 C HA -0.079 4.383 4.460 0.003 0.000 0.280 42 C C 2.633 177.564 174.990 -0.097 0.000 1.353 42 C CA 0.582 59.521 59.018 -0.132 0.000 1.766 42 C CB -0.893 26.852 27.740 0.008 0.000 1.924 42 C HN 0.524 nan 8.230 nan 0.000 0.509 43 K N 0.878 121.202 120.400 -0.128 0.000 2.002 43 K HA -0.118 4.204 4.320 0.003 0.000 0.209 43 K C 2.235 178.790 176.600 -0.075 0.000 1.048 43 K CA 1.718 57.951 56.287 -0.090 0.000 0.930 43 K CB -0.334 32.105 32.500 -0.102 0.000 0.714 43 K HN 0.349 nan 8.250 nan 0.000 0.438 44 S N 1.574 117.213 115.700 -0.101 0.000 2.374 44 S HA -0.114 4.358 4.470 0.003 0.000 0.227 44 S C 1.811 176.375 174.600 -0.059 0.000 1.037 44 S CA 1.191 59.346 58.200 -0.075 0.000 1.024 44 S CB -0.216 62.930 63.200 -0.090 0.000 0.861 44 S HN 0.211 nan 8.310 nan 0.000 0.456 45 L N 1.433 122.589 121.223 -0.111 0.000 2.599 45 L HA 0.133 4.474 4.340 0.003 0.000 0.230 45 L C 0.662 177.548 176.870 0.028 0.000 1.141 45 L CA 0.031 54.778 54.840 -0.156 0.000 0.877 45 L CB -0.751 41.112 42.059 -0.326 0.000 1.009 45 L HN 0.328 nan 8.230 nan 0.000 0.447 46 N N 1.335 120.045 118.700 0.017 0.000 2.725 46 N HA -0.229 4.513 4.740 0.003 0.000 0.251 46 N C -0.439 175.097 175.510 0.042 0.000 1.031 46 N CA 0.671 53.742 53.050 0.036 0.000 0.720 46 N CB -1.153 37.369 38.487 0.058 0.000 0.930 46 N HN 0.597 nan 8.380 nan 0.000 0.543 47 I N -3.415 117.167 120.570 0.020 0.000 2.846 47 I HA 0.502 4.674 4.170 0.003 0.000 0.307 47 I C 0.443 176.569 176.117 0.014 0.000 1.053 47 I CA -1.171 60.141 61.300 0.020 0.000 1.050 47 I CB 1.769 39.782 38.000 0.023 0.000 1.239 47 I HN 0.080 nan 8.210 nan 0.000 0.439 48 E N 2.843 123.038 120.200 -0.007 0.000 2.417 48 E HA -0.055 4.297 4.350 0.003 0.000 0.261 48 E C -1.322 175.299 176.600 0.035 0.000 1.000 48 E CA -0.189 56.215 56.400 0.008 0.000 0.919 48 E CB 0.475 30.157 29.700 -0.031 0.000 0.955 48 E HN 0.569 nan 8.360 nan 0.000 0.455 49 Y N 5.473 125.761 120.300 -0.020 0.000 2.544 49 Y HA 0.094 4.646 4.550 0.004 0.000 0.330 49 Y C -0.368 175.556 175.900 0.041 0.000 1.136 49 Y CA 0.420 58.522 58.100 0.005 0.000 1.417 49 Y CB 0.353 38.806 38.460 -0.012 0.000 1.229 49 Y HN 0.466 nan 8.280 nan 0.000 0.532 50 R N 3.969 124.072 120.500 -0.661 0.000 2.855 50 R HA 0.426 4.768 4.340 0.003 0.000 0.266 50 R C -1.569 174.332 176.300 -0.664 0.000 1.034 50 R CA -1.430 54.336 56.100 -0.558 0.000 0.944 50 R CB 1.829 32.001 30.300 -0.213 0.000 1.219 50 R HN 0.657 nan 8.270 nan 0.000 0.474 51 N N 0.516 119.016 118.700 -0.334 0.000 2.397 51 N HA 0.153 4.895 4.740 0.003 0.000 0.291 51 N C -1.945 173.545 175.510 -0.032 0.000 1.065 51 N CA -0.341 52.647 53.050 -0.102 0.000 0.884 51 N CB 1.107 39.616 38.487 0.037 0.000 1.551 51 N HN 0.513 nan 8.380 nan 0.000 0.487 52 D N 1.131 121.521 120.400 -0.016 0.000 3.617 52 D HA -0.127 4.515 4.640 0.003 0.000 0.226 52 D C -1.034 175.263 176.300 -0.006 0.000 1.125 52 D CA 0.733 54.732 54.000 -0.001 0.000 1.083 52 D CB -0.623 40.190 40.800 0.021 0.000 0.833 52 D HN 0.189 nan 8.370 nan 0.000 0.399 53 V N 2.571 122.478 119.914 -0.012 0.000 2.370 53 V HA 0.419 4.541 4.120 0.003 0.000 0.283 53 V C -1.885 174.189 176.094 -0.034 0.000 1.023 53 V CA -1.680 60.614 62.300 -0.009 0.000 0.857 53 V CB 1.898 33.741 31.823 0.033 0.000 0.985 53 V HN 0.153 nan 8.190 nan 0.000 0.443 54 P HA 0.149 nan 4.420 nan 0.000 0.271 54 P C 0.511 177.792 177.300 -0.032 0.000 1.216 54 P CA -0.139 62.971 63.100 0.016 0.000 0.776 54 P CB 0.511 32.245 31.700 0.056 0.000 0.881 55 F N 3.150 123.032 119.950 -0.113 0.000 2.161 55 F HA -0.189 4.340 4.527 0.003 0.000 0.300 55 F C 1.953 177.656 175.800 -0.162 0.000 1.089 55 F CA 1.338 59.234 58.000 -0.174 0.000 1.282 55 F CB -0.358 38.539 39.000 -0.172 0.000 1.010 55 F HN 0.223 nan 8.300 nan 0.000 0.485 56 I N 0.168 120.760 120.570 0.036 0.000 2.361 56 I HA -0.286 3.885 4.170 0.003 0.000 0.251 56 I C 1.757 177.795 176.117 -0.131 0.000 1.133 56 I CA 1.744 63.030 61.300 -0.023 0.000 1.413 56 I CB -0.495 37.511 38.000 0.010 0.000 1.073 56 I HN -0.004 nan 8.210 nan 0.000 0.424 57 D N 0.349 120.662 120.400 -0.146 0.000 2.183 57 D HA -0.079 4.563 4.640 0.003 0.000 0.203 57 D C 2.284 178.411 176.300 -0.287 0.000 0.969 57 D CA 1.257 55.164 54.000 -0.156 0.000 0.842 57 D CB -0.130 40.615 40.800 -0.093 0.000 0.957 57 D HN 0.412 nan 8.370 nan 0.000 0.484 58 I N 0.541 120.802 120.570 -0.516 0.000 2.202 58 I HA -0.212 3.960 4.170 0.003 0.000 0.242 58 I C 2.317 178.031 176.117 -0.671 0.000 1.091 58 I CA 0.768 61.532 61.300 -0.893 0.000 1.368 58 I CB -0.166 37.038 38.000 -1.327 0.000 1.058 58 I HN -0.045 nan 8.210 nan 0.000 0.410 59 I N 0.616 120.858 120.570 -0.547 0.000 2.179 59 I HA -0.305 3.867 4.170 0.003 0.000 0.242 59 I C 2.487 178.455 176.117 -0.250 0.000 1.088 59 I CA 1.548 62.634 61.300 -0.357 0.000 1.357 59 I CB -0.273 37.609 38.000 -0.197 0.000 1.051 59 I HN 0.208 nan 8.210 nan 0.000 0.409 60 L N 0.211 121.317 121.223 -0.195 0.000 2.141 60 L HA -0.233 4.109 4.340 0.003 0.000 0.209 60 L C 2.176 178.978 176.870 -0.114 0.000 1.094 60 L CA 1.191 55.956 54.840 -0.125 0.000 0.763 60 L CB -0.532 41.474 42.059 -0.089 0.000 0.908 60 L HN 0.293 nan 8.230 nan 0.000 0.437 61 D N 0.602 120.920 120.400 -0.138 0.000 2.097 61 D HA -0.186 4.455 4.640 0.003 0.000 0.197 61 D C 2.052 178.292 176.300 -0.100 0.000 0.984 61 D CA 1.417 55.373 54.000 -0.074 0.000 0.826 61 D CB 0.065 40.860 40.800 -0.008 0.000 0.973 61 D HN 0.469 nan 8.370 nan 0.000 0.460 62 I N -3.496 116.931 120.570 -0.238 0.000 3.030 62 I HA 0.211 4.383 4.170 0.003 0.000 0.270 62 I C 0.273 176.240 176.117 -0.249 0.000 1.211 62 I CA 0.458 61.536 61.300 -0.369 0.000 1.479 62 I CB 0.231 37.690 38.000 -0.902 0.000 1.105 62 I HN -0.234 nan 8.210 nan 0.000 0.447 63 R N 1.959 122.348 120.500 -0.185 0.000 2.639 63 R HA 0.324 4.666 4.340 0.003 0.000 0.273 63 R C -2.178 174.077 176.300 -0.074 0.000 1.732 63 R CA -1.528 54.507 56.100 -0.108 0.000 1.586 63 R CB 0.649 30.880 30.300 -0.114 0.000 1.263 63 R HN 0.138 nan 8.270 nan 0.000 0.615 64 P HA -0.097 nan 4.420 nan 0.000 0.242 64 P C 0.855 178.138 177.300 -0.028 0.000 1.197 64 P CA 0.730 63.808 63.100 -0.037 0.000 0.765 64 P CB 0.457 32.145 31.700 -0.020 0.000 0.936 65 E N 0.111 120.296 120.200 -0.025 0.000 2.371 65 E HA 0.004 4.355 4.350 0.003 0.000 0.194 65 E C 0.480 177.066 176.600 -0.023 0.000 1.012 65 E CA 0.165 56.554 56.400 -0.018 0.000 0.860 65 E CB -0.820 28.873 29.700 -0.012 0.000 0.811 65 E HN 0.001 nan 8.360 nan 0.000 0.502 66 V N 2.816 122.711 119.914 -0.032 0.000 2.872 66 V HA -0.058 4.063 4.120 0.003 0.000 0.307 66 V C 0.365 176.441 176.094 -0.029 0.000 1.072 66 V CA 0.336 62.617 62.300 -0.032 0.000 1.148 66 V CB 0.875 32.672 31.823 -0.044 0.000 0.954 66 V HN 0.181 nan 8.190 nan 0.000 0.490 67 D N 6.732 127.117 120.400 -0.025 0.000 2.380 67 D HA 0.220 4.862 4.640 0.003 0.000 0.230 67 D C -1.240 175.044 176.300 -0.026 0.000 1.154 67 D CA -2.081 51.905 54.000 -0.024 0.000 0.859 67 D CB 1.730 42.518 40.800 -0.020 0.000 1.045 67 D HN 0.277 nan 8.370 nan 0.000 0.495 68 P HA -0.104 nan 4.420 nan 0.000 0.223 68 P C 1.437 178.720 177.300 -0.029 0.000 1.144 68 P CA 0.612 63.694 63.100 -0.030 0.000 0.783 68 P CB 0.416 32.097 31.700 -0.032 0.000 0.771 69 L N -0.526 120.681 121.223 -0.026 0.000 2.418 69 L HA 0.019 4.361 4.340 0.003 0.000 0.218 69 L C 2.382 179.237 176.870 -0.026 0.000 1.125 69 L CA 1.716 56.540 54.840 -0.027 0.000 0.835 69 L CB -0.915 41.130 42.059 -0.023 0.000 0.953 69 L HN 0.137 nan 8.230 nan 0.000 0.454 70 T N -3.499 111.041 114.554 -0.024 0.000 2.964 70 T HA 0.172 4.523 4.350 0.003 0.000 0.249 70 T C 0.740 175.426 174.700 -0.024 0.000 1.000 70 T CA -0.276 61.810 62.100 -0.023 0.000 0.992 70 T CB 0.029 68.885 68.868 -0.020 0.000 1.087 70 T HN 0.026 nan 8.240 nan 0.000 0.489 71 I N 3.277 123.833 120.570 -0.023 0.000 2.752 71 I HA 0.106 4.278 4.170 0.003 0.000 0.289 71 I C -0.336 175.768 176.117 -0.022 0.000 1.197 71 I CA 0.076 61.363 61.300 -0.022 0.000 1.432 71 I CB 0.483 38.472 38.000 -0.019 0.000 1.359 71 I HN 0.113 nan 8.210 nan 0.000 0.571 72 D N 7.626 128.011 120.400 -0.026 0.000 2.374 72 D HA 0.490 5.132 4.640 0.003 0.000 0.240 72 D C -0.802 175.476 176.300 -0.037 0.000 1.229 72 D CA 0.075 54.056 54.000 -0.033 0.000 0.895 72 D CB 0.645 41.423 40.800 -0.036 0.000 1.046 72 D HN 0.601 nan 8.370 nan 0.000 0.498 73 A N 4.463 127.262 122.820 -0.036 0.000 2.475 73 A HA 0.697 5.019 4.320 0.003 0.000 0.301 73 A C -2.600 174.937 177.584 -0.078 0.000 1.059 73 A CA -1.183 50.831 52.037 -0.038 0.000 0.710 73 A CB 1.453 20.482 19.000 0.048 0.000 1.288 73 A HN 0.452 nan 8.150 nan 0.000 0.408 74 P HA 0.218 nan 4.420 nan 0.000 0.274 74 P C -1.008 176.250 177.300 -0.069 0.000 1.231 74 P CA 0.118 63.089 63.100 -0.215 0.000 0.790 74 P CB 0.476 31.893 31.700 -0.471 0.000 0.951 75 H N 2.888 121.885 119.070 -0.121 0.000 2.818 75 H HA 0.498 5.056 4.556 0.003 0.000 0.269 75 H C -0.125 175.162 175.328 -0.068 0.000 1.277 75 H CA -0.662 55.349 56.048 -0.062 0.000 1.290 75 H CB -1.195 28.544 29.762 -0.039 0.000 1.479 75 H HN 0.319 nan 8.280 nan 0.000 0.507 76 I N 0.310 120.777 120.570 -0.172 0.000 2.969 76 I HA 0.566 4.738 4.170 0.003 0.000 0.307 76 I C -0.892 175.133 176.117 -0.153 0.000 1.149 76 I CA -0.918 60.245 61.300 -0.228 0.000 1.008 76 I CB 2.755 40.566 38.000 -0.315 0.000 1.232 76 I HN 0.162 nan 8.210 nan 0.000 0.435 77 T N 2.979 117.451 114.554 -0.137 0.000 3.504 77 T HA 0.369 4.721 4.350 0.003 0.000 0.286 77 T C -2.524 172.159 174.700 -0.029 0.000 1.530 77 T CA -0.838 61.221 62.100 -0.069 0.000 1.652 77 T CB 0.080 68.913 68.868 -0.058 0.000 0.895 77 T HN 0.505 nan 8.240 nan 0.000 0.674 78 P HA 0.226 nan 4.420 nan 0.000 0.272 78 P C 0.280 177.561 177.300 -0.032 0.000 1.240 78 P CA -0.169 62.921 63.100 -0.016 0.000 0.791 78 P CB 1.172 32.795 31.700 -0.128 0.000 0.978 79 D N -0.547 119.792 120.400 -0.103 0.000 2.144 79 D HA -0.061 4.581 4.640 0.003 0.000 0.200 79 D C 0.813 176.953 176.300 -0.267 0.000 0.978 79 D CA 1.773 55.590 54.000 -0.303 0.000 0.833 79 D CB 0.084 40.354 40.800 -0.883 0.000 0.961 79 D HN 0.357 nan 8.370 nan 0.000 0.470 80 N N -1.934 116.660 118.700 -0.177 0.000 3.179 80 N HA 0.191 4.933 4.740 0.003 0.000 0.250 80 N C -1.753 173.834 175.510 0.130 0.000 1.507 80 N CA -0.580 52.446 53.050 -0.041 0.000 0.883 80 N CB 1.290 39.736 38.487 -0.069 0.000 1.435 80 N HN -0.024 nan 8.380 nan 0.000 0.532 81 Y N -0.980 119.314 120.300 -0.010 0.000 2.670 81 Y HA 0.798 5.350 4.550 0.003 0.000 0.334 81 Y C -1.870 174.113 175.900 0.138 0.000 1.185 81 Y CA -1.162 56.969 58.100 0.052 0.000 1.053 81 Y CB 1.174 39.624 38.460 -0.016 0.000 1.298 81 Y HN 0.324 nan 8.280 nan 0.000 0.459 82 L N 2.740 124.177 121.223 0.356 0.000 2.516 82 L HA 0.490 4.832 4.340 0.003 0.000 0.267 82 L C -2.303 174.902 176.870 0.559 0.000 0.957 82 L CA -0.796 54.248 54.840 0.340 0.000 0.860 82 L CB 1.779 44.049 42.059 0.352 0.000 1.265 82 L HN 0.739 nan 8.230 nan 0.000 0.403 83 Y N 6.573 127.060 120.300 0.311 0.000 2.356 83 Y HA 0.745 5.296 4.550 0.003 0.000 0.334 83 Y C -1.221 174.799 175.900 0.201 0.000 0.958 83 Y CA -0.992 57.263 58.100 0.258 0.000 1.196 83 Y CB 1.037 39.625 38.460 0.212 0.000 1.137 83 Y HN 0.616 nan 8.280 nan 0.000 0.485 84 I N 6.400 126.925 120.570 -0.074 0.000 2.610 84 I HA 0.224 4.396 4.170 0.003 0.000 0.289 84 I C -0.952 175.078 176.117 -0.144 0.000 1.163 84 I CA -0.511 60.730 61.300 -0.099 0.000 1.044 84 I CB 1.235 39.272 38.000 0.062 0.000 1.251 84 I HN 0.795 nan 8.210 nan 0.000 0.424 85 N N 6.051 124.626 118.700 -0.209 0.000 2.740 85 N HA -0.258 4.483 4.740 0.003 0.000 0.248 85 N C 0.341 175.754 175.510 -0.162 0.000 1.062 85 N CA 1.436 54.401 53.050 -0.141 0.000 0.704 85 N CB -1.414 37.045 38.487 -0.047 0.000 0.968 85 N HN 0.949 nan 8.380 nan 0.000 0.547 86 N N -1.623 116.866 118.700 -0.351 0.000 2.721 86 N HA -0.258 4.484 4.740 0.003 0.000 0.249 86 N C -1.190 174.317 175.510 -0.004 0.000 1.072 86 N CA 0.864 53.806 53.050 -0.181 0.000 0.710 86 N CB -0.605 37.883 38.487 0.002 0.000 0.993 86 N HN 0.172 nan 8.380 nan 0.000 0.547 87 V N 1.813 121.694 119.914 -0.056 0.000 2.540 87 V HA 0.457 4.579 4.120 0.003 0.000 0.302 87 V C 0.063 176.202 176.094 0.076 0.000 1.035 87 V CA -0.822 61.459 62.300 -0.032 0.000 0.873 87 V CB 1.720 33.456 31.823 -0.144 0.000 0.992 87 V HN 0.184 nan 8.190 nan 0.000 0.428 88 L N 6.181 127.450 121.223 0.076 0.000 2.262 88 L HA 0.541 4.883 4.340 0.003 0.000 0.288 88 L C -1.038 175.837 176.870 0.007 0.000 1.035 88 L CA -0.013 54.938 54.840 0.186 0.000 0.820 88 L CB 0.411 42.542 42.059 0.121 0.000 1.204 88 L HN 0.542 nan 8.230 nan 0.000 0.424 89 Y N 5.881 126.349 120.300 0.280 0.000 2.350 89 Y HA 0.431 4.983 4.550 0.003 0.000 0.340 89 Y C 0.185 176.207 175.900 0.204 0.000 1.006 89 Y CA -0.712 57.539 58.100 0.252 0.000 1.166 89 Y CB 0.897 39.561 38.460 0.340 0.000 1.168 89 Y HN 0.333 nan 8.280 nan 0.000 0.502 90 I N 5.926 126.657 120.570 0.268 0.000 2.304 90 I HA 0.262 4.434 4.170 0.003 0.000 0.291 90 I C -0.080 176.136 176.117 0.165 0.000 1.018 90 I CA -0.735 60.682 61.300 0.194 0.000 1.260 90 I CB 0.555 38.644 38.000 0.148 0.000 1.390 90 I HN 0.553 nan 8.210 nan 0.000 0.475 91 I N 5.661 126.292 120.570 0.102 0.000 2.377 91 I HA 0.306 4.478 4.170 0.003 0.000 0.293 91 I C -0.389 175.700 176.117 -0.046 0.000 0.987 91 I CA -0.411 60.890 61.300 0.002 0.000 1.185 91 I CB 1.980 39.946 38.000 -0.056 0.000 1.341 91 I HN 0.483 nan 8.210 nan 0.000 0.455 92 D N 3.934 124.328 120.400 -0.010 0.000 2.646 92 D HA 0.439 5.081 4.640 0.003 0.000 0.245 92 D C -1.373 174.928 176.300 0.001 0.000 1.099 92 D CA -0.339 53.617 54.000 -0.073 0.000 0.849 92 D CB 1.336 42.190 40.800 0.090 0.000 1.448 92 D HN 0.157 nan 8.370 nan 0.000 0.489 93 Y N 1.812 122.189 120.300 0.129 0.000 2.310 93 Y HA 0.514 5.066 4.550 0.003 0.000 0.326 93 Y C 0.352 176.379 175.900 0.212 0.000 1.151 93 Y CA -0.642 57.526 58.100 0.113 0.000 1.195 93 Y CB 0.726 39.097 38.460 -0.149 0.000 1.210 93 Y HN -0.057 nan 8.280 nan 0.000 0.483 94 K N 2.065 122.696 120.400 0.384 0.000 2.422 94 K HA 0.642 4.964 4.320 0.003 0.000 0.251 94 K C -1.557 175.081 176.600 0.063 0.000 0.933 94 K CA -0.924 55.505 56.287 0.238 0.000 0.798 94 K CB 2.898 35.480 32.500 0.136 0.000 1.238 94 K HN 0.439 nan 8.250 nan 0.000 0.428 95 V N 1.302 121.205 119.914 -0.019 0.000 2.376 95 V HA 0.566 4.688 4.120 0.003 0.000 0.287 95 V C -0.341 175.650 176.094 -0.172 0.000 1.015 95 V CA -0.508 61.643 62.300 -0.248 0.000 0.834 95 V CB 1.317 32.895 31.823 -0.409 0.000 1.001 95 V HN 0.832 nan 8.190 nan 0.000 0.428 96 S N 2.794 118.414 115.700 -0.135 0.000 2.586 96 S HA 0.347 4.819 4.470 0.003 0.000 0.277 96 S C 0.328 174.905 174.600 -0.038 0.000 1.131 96 S CA 0.126 58.279 58.200 -0.078 0.000 0.848 96 S CB 2.045 65.218 63.200 -0.046 0.000 1.091 96 S HN 1.109 nan 8.310 nan 0.000 0.453 97 V N 0.990 120.890 119.914 -0.024 0.000 3.461 97 V HA 0.420 4.542 4.120 0.003 0.000 0.267 97 V C 0.736 176.818 176.094 -0.019 0.000 1.186 97 V CA 1.203 63.501 62.300 -0.003 0.000 1.154 97 V CB -0.063 31.764 31.823 0.008 0.000 0.802 97 V HN 0.677 nan 8.190 nan 0.000 0.474 98 S N 1.353 117.035 115.700 -0.030 0.000 2.634 98 S HA 0.455 4.927 4.470 0.003 0.000 0.296 98 S C 0.617 175.190 174.600 -0.045 0.000 1.104 98 S CA -0.147 58.029 58.200 -0.041 0.000 0.920 98 S CB 1.700 64.879 63.200 -0.034 0.000 1.111 98 S HN 0.601 nan 8.310 nan 0.000 0.493 99 N N 1.588 120.254 118.700 -0.057 0.000 2.322 99 N HA 0.075 4.817 4.740 0.003 0.000 0.194 99 N C 0.786 176.272 175.510 -0.040 0.000 1.126 99 N CA 0.273 53.291 53.050 -0.054 0.000 0.845 99 N CB -0.190 38.250 38.487 -0.078 0.000 0.976 99 N HN 0.716 nan 8.380 nan 0.000 0.475 100 E N 0.579 120.758 120.200 -0.036 0.000 2.031 100 E HA -0.170 4.182 4.350 0.003 0.000 0.193 100 E C 1.641 178.225 176.600 -0.027 0.000 0.994 100 E CA 1.984 58.365 56.400 -0.031 0.000 0.800 100 E CB 0.048 29.730 29.700 -0.029 0.000 0.752 100 E HN 0.607 nan 8.360 nan 0.000 0.447 101 S N 0.120 115.805 115.700 -0.025 0.000 2.402 101 S HA -0.098 4.374 4.470 0.003 0.000 0.229 101 S C 2.131 176.716 174.600 -0.025 0.000 1.021 101 S CA 1.173 59.357 58.200 -0.027 0.000 0.974 101 S CB -0.066 63.122 63.200 -0.021 0.000 0.800 101 S HN 0.000 nan 8.310 nan 0.000 0.484 102 S N 1.505 117.198 115.700 -0.011 0.000 2.355 102 S HA -0.012 4.460 4.470 0.003 0.000 0.222 102 S C 1.958 176.568 174.600 0.017 0.000 1.031 102 S CA 1.236 59.439 58.200 0.005 0.000 0.993 102 S CB -0.603 62.603 63.200 0.011 0.000 0.859 102 S HN 0.429 nan 8.310 nan 0.000 0.453 103 V N 1.975 121.889 119.914 -0.000 0.000 2.407 103 V HA -0.154 3.968 4.120 0.003 0.000 0.248 103 V C 1.996 178.115 176.094 0.042 0.000 1.055 103 V CA 1.456 63.768 62.300 0.020 0.000 1.049 103 V CB -0.651 31.163 31.823 -0.015 0.000 0.662 103 V HN 0.435 nan 8.190 nan 0.000 0.455 104 I N -0.307 120.259 120.570 -0.007 0.000 2.202 104 I HA -0.199 3.973 4.170 0.003 0.000 0.242 104 I C 2.547 178.613 176.117 -0.085 0.000 1.091 104 I CA 1.759 63.041 61.300 -0.030 0.000 1.368 104 I CB -0.677 37.298 38.000 -0.042 0.000 1.058 104 I HN 0.274 nan 8.210 nan 0.000 0.410 105 T N 0.079 114.544 114.554 -0.149 0.000 2.684 105 T HA -0.266 4.086 4.350 0.003 0.000 0.267 105 T C 1.761 176.245 174.700 -0.361 0.000 1.036 105 T CA 1.685 63.554 62.100 -0.384 0.000 1.148 105 T CB -0.515 68.112 68.868 -0.402 0.000 0.863 105 T HN 0.334 nan 8.240 nan 0.000 0.436 106 Y N 2.379 122.566 120.300 -0.188 0.000 2.070 106 Y HA -0.236 4.316 4.550 0.003 0.000 0.280 106 Y C 2.199 178.114 175.900 0.025 0.000 1.148 106 Y CA 1.832 59.900 58.100 -0.053 0.000 1.125 106 Y CB -0.493 37.950 38.460 -0.027 0.000 0.975 106 Y HN 0.119 nan 8.280 nan 0.000 0.492 107 D N 0.184 120.662 120.400 0.131 0.000 2.133 107 D HA -0.212 4.430 4.640 0.003 0.000 0.195 107 D C 2.103 178.422 176.300 0.031 0.000 0.997 107 D CA 1.653 55.714 54.000 0.102 0.000 0.840 107 D CB -0.337 40.527 40.800 0.106 0.000 0.947 107 D HN 0.407 nan 8.370 nan 0.000 0.452 108 K N -0.483 119.907 120.400 -0.016 0.000 2.001 108 K HA -0.150 4.172 4.320 0.003 0.000 0.208 108 K C 2.110 178.774 176.600 0.106 0.000 1.048 108 K CA 0.871 57.168 56.287 0.016 0.000 0.932 108 K CB -0.093 32.394 32.500 -0.022 0.000 0.715 108 K HN 0.072 nan 8.250 nan 0.000 0.437 109 Y N -0.241 119.990 120.300 -0.114 0.000 2.242 109 Y HA -0.216 4.336 4.550 0.003 0.000 0.291 109 Y C 2.278 178.057 175.900 -0.201 0.000 1.137 109 Y CA 0.657 58.666 58.100 -0.152 0.000 1.181 109 Y CB -1.137 37.255 38.460 -0.113 0.000 0.989 109 Y HN 0.218 nan 8.280 nan 0.000 0.527 110 Y N 1.064 121.238 120.300 -0.210 0.000 2.114 110 Y HA -0.246 4.306 4.550 0.003 0.000 0.284 110 Y C 2.599 178.409 175.900 -0.149 0.000 1.143 110 Y CA 2.263 60.193 58.100 -0.284 0.000 1.135 110 Y CB -0.469 37.684 38.460 -0.512 0.000 0.980 110 Y HN 0.223 nan 8.280 nan 0.000 0.499 111 E N -0.047 120.120 120.200 -0.056 0.000 2.077 111 E HA -0.198 4.153 4.350 0.003 0.000 0.193 111 E C 1.893 178.389 176.600 -0.174 0.000 0.989 111 E CA 1.603 57.945 56.400 -0.097 0.000 0.800 111 E CB -0.326 29.383 29.700 0.015 0.000 0.746 111 E HN 0.600 nan 8.360 nan 0.000 0.452 112 L N 0.361 121.490 121.223 -0.157 0.000 2.554 112 L HA 0.025 4.367 4.340 0.003 0.000 0.226 112 L C 2.011 178.696 176.870 -0.309 0.000 1.137 112 L CA 1.069 55.791 54.840 -0.196 0.000 0.863 112 L CB 0.025 41.987 42.059 -0.161 0.000 0.985 112 L HN 0.270 nan 8.230 nan 0.000 0.451 113 T N -5.223 109.127 114.554 -0.341 0.000 3.069 113 T HA 0.108 4.460 4.350 0.003 0.000 0.252 113 T C 1.842 176.363 174.700 -0.297 0.000 1.053 113 T CA -0.430 61.447 62.100 -0.372 0.000 0.964 113 T CB 0.145 68.820 68.868 -0.322 0.000 1.005 113 T HN 0.018 nan 8.240 nan 0.000 0.532 114 R N 2.011 122.319 120.500 -0.320 0.000 2.075 114 R HA 0.009 4.350 4.340 0.003 0.000 0.232 114 R C 2.064 178.261 176.300 -0.172 0.000 1.126 114 R CA 1.716 57.651 56.100 -0.275 0.000 0.963 114 R CB -1.020 29.110 30.300 -0.283 0.000 0.858 114 R HN 0.544 nan 8.270 nan 0.000 0.435 115 D N 0.327 120.633 120.400 -0.157 0.000 2.117 115 D HA -0.130 4.512 4.640 0.003 0.000 0.198 115 D C 1.728 177.970 176.300 -0.097 0.000 0.982 115 D CA 0.621 54.554 54.000 -0.111 0.000 0.828 115 D CB -0.045 40.694 40.800 -0.101 0.000 0.967 115 D HN 0.071 nan 8.370 nan 0.000 0.464 116 I N -0.152 120.347 120.570 -0.119 0.000 2.394 116 I HA -0.119 4.053 4.170 0.003 0.000 0.251 116 I C 2.140 178.231 176.117 -0.043 0.000 1.136 116 I CA 0.886 62.141 61.300 -0.075 0.000 1.425 116 I CB -0.667 37.283 38.000 -0.083 0.000 1.079 116 I HN -0.005 nan 8.210 nan 0.000 0.425 117 S N 0.323 115.985 115.700 -0.064 0.000 2.353 117 S HA -0.223 4.249 4.470 0.003 0.000 0.222 117 S C 1.836 176.416 174.600 -0.033 0.000 1.035 117 S CA 1.950 60.126 58.200 -0.041 0.000 1.025 117 S CB -0.449 62.712 63.200 -0.065 0.000 0.902 117 S HN 0.530 nan 8.310 nan 0.000 0.440 118 D N 0.833 121.206 120.400 -0.045 0.000 2.123 118 D HA -0.082 4.560 4.640 0.003 0.000 0.196 118 D C 2.292 178.577 176.300 -0.024 0.000 0.992 118 D CA 1.050 55.032 54.000 -0.032 0.000 0.833 118 D CB -0.336 40.441 40.800 -0.037 0.000 0.954 118 D HN 0.462 nan 8.370 nan 0.000 0.455 119 R N 0.083 120.566 120.500 -0.029 0.000 2.075 119 R HA 0.014 4.356 4.340 0.003 0.000 0.232 119 R C 2.408 178.699 176.300 -0.015 0.000 1.126 119 R CA 0.631 56.718 56.100 -0.023 0.000 0.963 119 R CB -0.247 30.037 30.300 -0.027 0.000 0.858 119 R HN 0.222 nan 8.270 nan 0.000 0.435 120 L N 0.577 121.793 121.223 -0.013 0.000 2.492 120 L HA 0.073 4.415 4.340 0.003 0.000 0.223 120 L C 0.225 177.097 176.870 0.003 0.000 1.132 120 L CA -0.012 54.823 54.840 -0.009 0.000 0.850 120 L CB 0.001 42.052 42.059 -0.014 0.000 0.966 120 L HN 0.074 nan 8.230 nan 0.000 0.454 121 S N 0.994 116.696 115.700 0.003 0.000 3.550 121 S HA -0.165 4.307 4.470 0.003 0.000 0.372 121 S C -0.062 174.553 174.600 0.026 0.000 0.966 121 S CA 0.527 58.733 58.200 0.011 0.000 1.229 121 S CB -1.692 61.515 63.200 0.013 0.000 0.917 121 S HN 0.339 nan 8.310 nan 0.000 0.496 122 I N 1.244 121.830 120.570 0.026 0.000 2.499 122 I HA 0.362 4.534 4.170 0.003 0.000 0.288 122 I C -2.472 173.663 176.117 0.029 0.000 1.048 122 I CA -2.551 58.779 61.300 0.051 0.000 1.062 122 I CB 2.373 40.416 38.000 0.072 0.000 1.238 122 I HN -0.091 nan 8.210 nan 0.000 0.426 123 P HA 0.273 nan 4.420 nan 0.000 0.271 123 P C -0.768 176.519 177.300 -0.021 0.000 1.216 123 P CA 0.130 63.228 63.100 -0.002 0.000 0.771 123 P CB 0.608 32.303 31.700 -0.009 0.000 0.864 124 I N 2.143 122.702 120.570 -0.018 0.000 2.411 124 I HA 0.302 4.474 4.170 0.003 0.000 0.284 124 I C 0.344 176.467 176.117 0.010 0.000 1.012 124 I CA -0.736 60.559 61.300 -0.009 0.000 1.119 124 I CB 1.642 39.651 38.000 0.015 0.000 1.261 124 I HN 0.241 nan 8.210 nan 0.000 0.448 125 E N 7.014 127.208 120.200 -0.010 0.000 2.166 125 E HA 0.454 4.806 4.350 0.003 0.000 0.275 125 E C -1.085 175.634 176.600 0.199 0.000 0.941 125 E CA -0.528 55.932 56.400 0.101 0.000 0.784 125 E CB 1.118 30.832 29.700 0.022 0.000 1.115 125 E HN 0.305 nan 8.360 nan 0.000 0.399 126 I N 5.293 126.017 120.570 0.258 0.000 2.315 126 I HA 0.250 4.422 4.170 0.003 0.000 0.291 126 I C -0.623 175.685 176.117 0.319 0.000 1.006 126 I CA -0.789 60.662 61.300 0.251 0.000 1.265 126 I CB 0.990 39.047 38.000 0.095 0.000 1.387 126 I HN 0.332 nan 8.210 nan 0.000 0.475 127 V N 7.245 127.292 119.914 0.221 0.000 2.376 127 V HA 0.403 4.525 4.120 0.003 0.000 0.287 127 V C 0.047 176.182 176.094 0.069 0.000 1.015 127 V CA -0.573 61.786 62.300 0.099 0.000 0.834 127 V CB 1.999 33.720 31.823 -0.170 0.000 1.001 127 V HN 0.347 nan 8.190 nan 0.000 0.428 128 I N 6.130 126.770 120.570 0.117 0.000 2.312 128 I HA 0.451 4.623 4.170 0.003 0.000 0.290 128 I C -0.030 176.144 176.117 0.095 0.000 1.008 128 I CA -0.479 60.887 61.300 0.110 0.000 1.226 128 I CB 1.452 39.528 38.000 0.126 0.000 1.371 128 I HN 0.455 nan 8.210 nan 0.000 0.468 129 I N 6.646 127.291 120.570 0.125 0.000 2.330 129 I HA 0.361 4.533 4.170 0.003 0.000 0.286 129 I C 0.392 176.682 176.117 0.289 0.000 1.025 129 I CA -0.525 60.885 61.300 0.183 0.000 1.197 129 I CB 0.880 38.980 38.000 0.166 0.000 1.358 129 I HN 0.507 nan 8.210 nan 0.000 0.467 130 R N 7.030 127.651 120.500 0.202 0.000 2.393 130 R HA 0.622 4.964 4.340 0.003 0.000 0.310 130 R C -1.253 175.051 176.300 0.006 0.000 0.968 130 R CA -0.593 55.577 56.100 0.117 0.000 0.867 130 R CB 1.780 32.143 30.300 0.105 0.000 1.124 130 R HN 0.647 nan 8.270 nan 0.000 0.450 131 I N 3.455 123.847 120.570 -0.297 0.000 2.377 131 I HA 0.178 4.350 4.170 0.003 0.000 0.293 131 I C -0.673 175.348 176.117 -0.160 0.000 0.987 131 I CA -0.633 60.468 61.300 -0.331 0.000 1.185 131 I CB 1.394 38.943 38.000 -0.752 0.000 1.341 131 I HN 0.681 nan 8.210 nan 0.000 0.455 132 D N 9.625 130.022 120.400 -0.006 0.000 2.325 132 D HA 0.172 4.814 4.640 0.003 0.000 0.251 132 D C -1.825 174.526 176.300 0.085 0.000 1.196 132 D CA -1.884 52.148 54.000 0.053 0.000 0.866 132 D CB 1.704 42.585 40.800 0.136 0.000 1.101 132 D HN 0.323 nan 8.370 nan 0.000 0.476 133 P HA -0.053 nan 4.420 nan 0.000 0.237 133 P C 1.200 178.743 177.300 0.406 0.000 1.178 133 P CA 0.203 63.425 63.100 0.203 0.000 0.766 133 P CB 0.683 32.284 31.700 -0.164 0.000 0.876 134 V N 0.784 120.856 119.914 0.262 0.000 2.490 134 V HA -0.082 4.040 4.120 0.003 0.000 0.238 134 V C 2.769 178.947 176.094 0.140 0.000 1.056 134 V CA 2.112 64.531 62.300 0.198 0.000 1.075 134 V CB -1.361 30.519 31.823 0.096 0.000 0.746 134 V HN 0.233 nan 8.190 nan 0.000 0.479 135 S N -0.042 115.725 115.700 0.110 0.000 2.489 135 S HA -0.094 4.378 4.470 0.003 0.000 0.228 135 S C 1.277 175.919 174.600 0.071 0.000 0.995 135 S CA 0.681 58.929 58.200 0.080 0.000 0.934 135 S CB -0.271 62.975 63.200 0.077 0.000 0.771 135 S HN 0.550 nan 8.310 nan 0.000 0.522 136 R N 0.443 121.000 120.500 0.096 0.000 4.000 136 R HA -0.109 4.233 4.340 0.003 0.000 0.362 136 R C -1.290 175.005 176.300 -0.009 0.000 1.183 136 R CA 1.058 57.194 56.100 0.060 0.000 1.011 136 R CB -2.350 27.974 30.300 0.039 0.000 1.501 136 R HN 0.466 nan 8.270 nan 0.000 0.553 137 D N 0.619 120.999 120.400 -0.033 0.000 2.341 137 D HA 0.228 4.870 4.640 0.003 0.000 0.245 137 D C -0.036 176.076 176.300 -0.313 0.000 1.106 137 D CA -0.141 53.761 54.000 -0.163 0.000 0.905 137 D CB 0.877 41.576 40.800 -0.168 0.000 1.202 137 D HN -0.080 nan 8.370 nan 0.000 0.426 138 L N 3.346 124.360 121.223 -0.348 0.000 2.295 138 L HA 0.245 4.587 4.340 0.003 0.000 0.285 138 L C -0.742 175.867 176.870 -0.435 0.000 1.035 138 L CA -0.322 54.370 54.840 -0.247 0.000 0.806 138 L CB 0.839 42.866 42.059 -0.054 0.000 1.214 138 L HN 0.306 nan 8.230 nan 0.000 0.426 139 H N 6.507 125.609 119.070 0.054 0.000 2.658 139 H HA 0.512 5.070 4.556 0.003 0.000 0.337 139 H C -0.914 174.452 175.328 0.064 0.000 1.009 139 H CA -0.402 55.675 56.048 0.048 0.000 1.231 139 H CB 1.817 31.593 29.762 0.023 0.000 1.508 139 H HN 0.477 nan 8.280 nan 0.000 0.517 140 I N 3.370 124.046 120.570 0.176 0.000 2.447 140 I HA 0.043 4.215 4.170 0.003 0.000 0.287 140 I C 1.333 177.523 176.117 0.121 0.000 1.023 140 I CA -0.727 60.658 61.300 0.141 0.000 1.083 140 I CB 1.880 39.979 38.000 0.165 0.000 1.245 140 I HN 0.588 nan 8.210 nan 0.000 0.434 141 N N 3.155 121.905 118.700 0.084 0.000 2.188 141 N HA -0.123 4.619 4.740 0.003 0.000 0.184 141 N C 0.871 176.429 175.510 0.079 0.000 1.018 141 N CA 0.573 53.643 53.050 0.033 0.000 0.858 141 N CB 0.059 38.510 38.487 -0.060 0.000 0.989 141 N HN 0.472 nan 8.380 nan 0.000 0.426 142 S N 0.937 116.728 115.700 0.151 0.000 2.422 142 S HA 0.085 4.557 4.470 0.003 0.000 0.283 142 S C 0.506 175.250 174.600 0.240 0.000 1.163 142 S CA -0.694 57.639 58.200 0.223 0.000 1.054 142 S CB 0.472 63.864 63.200 0.321 0.000 0.967 142 S HN 0.107 nan 8.310 nan 0.000 0.499 143 D N 4.589 125.099 120.400 0.183 0.000 2.144 143 D HA -0.132 4.510 4.640 0.003 0.000 0.200 143 D C 1.900 178.315 176.300 0.193 0.000 0.978 143 D CA 0.882 54.978 54.000 0.160 0.000 0.833 143 D CB -0.034 40.833 40.800 0.112 0.000 0.961 143 D HN 0.637 nan 8.370 nan 0.000 0.470 144 R N 0.185 120.831 120.500 0.243 0.000 2.083 144 R HA -0.178 4.163 4.340 0.003 0.000 0.237 144 R C 2.236 178.732 176.300 0.326 0.000 1.137 144 R CA 1.071 57.344 56.100 0.288 0.000 0.951 144 R CB -0.648 29.855 30.300 0.338 0.000 0.851 144 R HN 0.091 nan 8.270 nan 0.000 0.434 145 F N 1.225 121.315 119.950 0.233 0.000 2.134 145 F HA -0.090 4.438 4.527 0.003 0.000 0.299 145 F C 1.749 177.603 175.800 0.091 0.000 1.097 145 F CA 1.677 59.710 58.000 0.056 0.000 1.264 145 F CB 0.016 39.057 39.000 0.068 0.000 1.001 145 F HN -0.032 nan 8.300 nan 0.000 0.479 146 K N 0.038 120.586 120.400 0.247 0.000 2.211 146 K HA -0.166 4.155 4.320 0.003 0.000 0.203 146 K C 1.834 178.456 176.600 0.037 0.000 1.050 146 K CA 1.580 57.953 56.287 0.143 0.000 0.945 146 K CB -0.203 32.396 32.500 0.165 0.000 0.732 146 K HN 0.384 nan 8.250 nan 0.000 0.451 147 E N 0.968 121.186 120.200 0.031 0.000 2.085 147 E HA -0.171 4.181 4.350 0.003 0.000 0.194 147 E C 1.930 178.466 176.600 -0.108 0.000 0.994 147 E CA 0.921 57.314 56.400 -0.013 0.000 0.801 147 E CB -0.059 29.655 29.700 0.023 0.000 0.743 147 E HN 0.216 nan 8.360 nan 0.000 0.453 148 L N -0.450 120.650 121.223 -0.204 0.000 2.093 148 L HA -0.133 4.209 4.340 0.003 0.000 0.208 148 L C 0.445 176.952 176.870 -0.604 0.000 1.085 148 L CA 0.923 55.504 54.840 -0.432 0.000 0.755 148 L CB 0.155 41.834 42.059 -0.632 0.000 0.904 148 L HN 0.188 nan 8.230 nan 0.000 0.435 149 Y N -0.858 119.240 120.300 -0.338 0.000 2.584 149 Y HA 0.228 4.780 4.550 0.003 0.000 0.358 149 Y C -1.571 174.250 175.900 -0.131 0.000 1.028 149 Y CA -2.061 55.879 58.100 -0.267 0.000 1.148 149 Y CB 0.375 38.596 38.460 -0.400 0.000 1.126 149 Y HN -0.035 nan 8.280 nan 0.000 0.658 150 P HA -0.043 nan 4.420 nan 0.000 0.225 150 P C 0.278 177.604 177.300 0.042 0.000 1.156 150 P CA 1.032 64.145 63.100 0.023 0.000 0.787 150 P CB 0.481 32.176 31.700 -0.009 0.000 0.802 151 T N -1.711 112.873 114.554 0.049 0.000 2.930 151 T HA 0.635 4.987 4.350 0.003 0.000 0.313 151 T C -0.480 174.253 174.700 0.055 0.000 1.019 151 T CA -0.691 61.435 62.100 0.043 0.000 1.004 151 T CB 0.334 69.215 68.868 0.023 0.000 0.987 151 T HN -0.134 nan 8.240 nan 0.000 0.456 152 I N 3.217 123.816 120.570 0.049 0.000 2.406 152 I HA 0.570 4.742 4.170 0.003 0.000 0.290 152 I C -0.717 175.410 176.117 0.017 0.000 0.999 152 I CA -1.368 59.953 61.300 0.034 0.000 1.124 152 I CB 2.175 40.196 38.000 0.035 0.000 1.289 152 I HN 0.381 nan 8.210 nan 0.000 0.441 153 V N 7.204 127.120 119.914 0.004 0.000 2.409 153 V HA 0.311 4.433 4.120 0.003 0.000 0.290 153 V C -0.219 175.865 176.094 -0.017 0.000 1.017 153 V CA -0.608 61.690 62.300 -0.004 0.000 0.841 153 V CB 2.051 33.871 31.823 -0.005 0.000 1.003 153 V HN 0.424 nan 8.190 nan 0.000 0.426 154 V N 3.443 123.351 119.914 -0.011 0.000 2.293 154 V HA 0.365 4.487 4.120 0.003 0.000 0.275 154 V C -0.344 175.729 176.094 -0.035 0.000 1.021 154 V CA -0.414 61.870 62.300 -0.027 0.000 0.815 154 V CB 1.435 33.273 31.823 0.026 0.000 1.025 154 V HN 0.850 nan 8.190 nan 0.000 0.448 155 D N 5.506 125.878 120.400 -0.047 0.000 2.499 155 D HA 0.542 5.183 4.640 0.003 0.000 0.225 155 D C -0.224 176.042 176.300 -0.056 0.000 1.124 155 D CA -0.001 53.974 54.000 -0.042 0.000 0.938 155 D CB 0.367 41.152 40.800 -0.026 0.000 1.014 155 D HN 0.651 nan 8.370 nan 0.000 0.517 156 I N -1.015 119.498 120.570 -0.094 0.000 3.264 156 I HA 0.602 4.774 4.170 0.003 0.000 0.315 156 I C -1.359 174.640 176.117 -0.196 0.000 1.154 156 I CA -1.043 60.182 61.300 -0.126 0.000 0.962 156 I CB 2.517 40.382 38.000 -0.225 0.000 1.265 156 I HN -0.014 nan 8.210 nan 0.000 0.463 157 N N 1.373 119.969 118.700 -0.172 0.000 2.310 157 N HA 0.407 5.149 4.740 0.003 0.000 0.292 157 N C -1.498 173.956 175.510 -0.093 0.000 1.049 157 N CA -0.438 52.538 53.050 -0.122 0.000 0.849 157 N CB 1.975 40.472 38.487 0.016 0.000 1.532 157 N HN 0.646 nan 8.380 nan 0.000 0.479 158 F N 1.857 121.963 119.950 0.261 0.000 2.684 158 F HA 0.330 4.858 4.527 0.002 0.000 0.298 158 F C 1.606 177.548 175.800 0.237 0.000 1.120 158 F CA -0.590 57.559 58.000 0.248 0.000 1.332 158 F CB -0.046 38.942 39.000 -0.021 0.000 0.986 158 F HN 0.431 nan 8.300 nan 0.000 0.524 159 N N 0.516 119.448 118.700 0.386 0.000 2.166 159 N HA -0.170 4.572 4.740 0.003 0.000 0.186 159 N C 1.749 177.413 175.510 0.255 0.000 1.019 159 N CA 1.210 54.483 53.050 0.373 0.000 0.856 159 N CB -0.205 38.412 38.487 0.217 0.000 0.993 159 N HN 0.429 nan 8.380 nan 0.000 0.426 160 Q N -0.712 119.152 119.800 0.106 0.000 2.119 160 Q HA -0.038 4.304 4.340 0.003 0.000 0.201 160 Q C 1.608 177.572 176.000 -0.060 0.000 0.972 160 Q CA 1.022 56.835 55.803 0.018 0.000 0.847 160 Q CB -0.186 28.453 28.738 -0.165 0.000 0.903 160 Q HN 0.350 nan 8.270 nan 0.000 0.433 161 F N -0.557 119.410 119.950 0.028 0.000 2.102 161 F HA -0.181 4.349 4.527 0.005 0.000 0.298 161 F C 1.851 177.590 175.800 -0.101 0.000 1.105 161 F CA 0.951 58.877 58.000 -0.125 0.000 1.239 161 F CB -0.453 38.406 39.000 -0.235 0.000 0.991 161 F HN 0.010 nan 8.300 nan 0.000 0.474 162 F N 0.769 120.843 119.950 0.207 0.000 2.095 162 F HA -0.213 4.315 4.527 0.002 0.000 0.298 162 F C 2.257 178.101 175.800 0.073 0.000 1.104 162 F CA 1.470 59.536 58.000 0.111 0.000 1.232 162 F CB -1.046 38.016 39.000 0.103 0.000 0.987 162 F HN -0.053 nan 8.300 nan 0.000 0.475 163 D N 0.119 120.679 120.400 0.267 0.000 2.097 163 D HA -0.140 4.502 4.640 0.003 0.000 0.195 163 D C 2.518 178.888 176.300 0.117 0.000 0.989 163 D CA 1.088 55.196 54.000 0.179 0.000 0.827 163 D CB -0.688 40.222 40.800 0.182 0.000 0.966 163 D HN 0.205 nan 8.370 nan 0.000 0.456 164 L N 0.642 121.895 121.223 0.050 0.000 2.042 164 L HA -0.179 4.163 4.340 0.003 0.000 0.210 164 L C 2.467 179.355 176.870 0.029 0.000 1.076 164 L CA 1.185 55.994 54.840 -0.052 0.000 0.749 164 L CB -0.335 41.586 42.059 -0.230 0.000 0.893 164 L HN 0.014 nan 8.230 nan 0.000 0.432 165 K N -0.130 120.318 120.400 0.079 0.000 2.097 165 K HA -0.220 4.102 4.320 0.003 0.000 0.205 165 K C 2.152 178.890 176.600 0.229 0.000 1.050 165 K CA 1.384 57.767 56.287 0.160 0.000 0.938 165 K CB 0.010 32.585 32.500 0.124 0.000 0.718 165 K HN 0.347 nan 8.250 nan 0.000 0.442 166 Q N 0.090 119.991 119.800 0.169 0.000 2.119 166 Q HA -0.133 4.209 4.340 0.003 0.000 0.201 166 Q C 2.056 178.157 176.000 0.168 0.000 0.972 166 Q CA 0.858 56.760 55.803 0.164 0.000 0.847 166 Q CB 0.075 28.882 28.738 0.116 0.000 0.903 166 Q HN 0.188 nan 8.270 nan 0.000 0.433 167 L N 0.284 121.582 121.223 0.124 0.000 2.012 167 L HA -0.220 4.122 4.340 0.003 0.000 0.210 167 L C 2.192 179.128 176.870 0.110 0.000 1.073 167 L CA 1.413 56.306 54.840 0.090 0.000 0.748 167 L CB -1.004 41.084 42.059 0.048 0.000 0.891 167 L HN 0.267 nan 8.230 nan 0.000 0.431 168 L N -1.810 119.504 121.223 0.152 0.000 2.012 168 L HA -0.251 4.091 4.340 0.003 0.000 0.210 168 L C 2.172 179.118 176.870 0.127 0.000 1.073 168 L CA 1.793 56.720 54.840 0.146 0.000 0.748 168 L CB -0.702 41.458 42.059 0.169 0.000 0.891 168 L HN 0.246 nan 8.230 nan 0.000 0.431 169 Y N -0.058 120.312 120.300 0.117 0.000 2.571 169 Y HA -0.105 4.446 4.550 0.002 0.000 0.294 169 Y C 2.354 178.306 175.900 0.086 0.000 1.141 169 Y CA 1.066 59.263 58.100 0.161 0.000 1.308 169 Y CB -0.338 38.245 38.460 0.205 0.000 1.002 169 Y HN 0.551 nan 8.280 nan 0.000 0.551 170 E N -0.258 120.029 120.200 0.145 0.000 2.340 170 E HA -0.064 4.288 4.350 0.003 0.000 0.194 170 E C 1.923 178.492 176.600 -0.051 0.000 0.996 170 E CA 0.500 56.934 56.400 0.056 0.000 0.869 170 E CB -0.010 29.722 29.700 0.053 0.000 0.835 170 E HN 0.283 nan 8.360 nan 0.000 0.493 171 K N -0.069 120.264 120.400 -0.112 0.000 2.128 171 K HA 0.054 4.376 4.320 0.003 0.000 0.202 171 K C 0.691 176.915 176.600 -0.627 0.000 1.050 171 K CA 0.790 56.866 56.287 -0.351 0.000 0.966 171 K CB 0.094 32.371 32.500 -0.372 0.000 0.759 171 K HN 0.124 nan 8.250 nan 0.000 0.454 172 F N -0.351 119.391 119.950 -0.348 0.000 2.653 172 F HA 0.283 4.812 4.527 0.004 0.000 0.304 172 F C 1.687 177.349 175.800 -0.230 0.000 1.092 172 F CA -0.126 57.593 58.000 -0.469 0.000 1.279 172 F CB 0.622 38.911 39.000 -1.184 0.000 1.044 172 F HN 0.101 nan 8.300 nan 0.000 0.564 173 G N -0.520 108.284 108.800 0.007 0.000 2.501 173 G HA2 -0.199 3.763 3.960 0.003 0.000 0.220 173 G HA3 -0.199 3.763 3.960 0.003 0.000 0.220 173 G C 1.114 176.081 174.900 0.112 0.000 1.114 173 G CA 0.946 46.122 45.100 0.127 0.000 0.757 173 G HN 0.212 nan 8.290 nan 0.000 0.559 174 D N -0.207 120.225 120.400 0.053 0.000 2.462 174 D HA 0.078 4.720 4.640 0.003 0.000 0.221 174 D C -0.529 175.808 176.300 0.062 0.000 1.173 174 D CA -0.155 53.875 54.000 0.050 0.000 0.831 174 D CB 0.594 41.401 40.800 0.013 0.000 1.001 174 D HN 0.112 nan 8.370 nan 0.000 0.499 175 D N 1.447 121.915 120.400 0.113 0.000 2.443 175 D HA 0.013 4.654 4.640 0.003 0.000 0.221 175 D C 1.163 177.566 176.300 0.172 0.000 1.097 175 D CA -0.203 53.885 54.000 0.147 0.000 0.865 175 D CB 1.277 42.212 40.800 0.225 0.000 1.034 175 D HN 0.008 nan 8.370 nan 0.000 0.511 176 E N 2.858 123.123 120.200 0.107 0.000 2.118 176 E HA -0.216 4.136 4.350 0.003 0.000 0.195 176 E C 0.962 177.607 176.600 0.076 0.000 0.992 176 E CA 1.234 57.682 56.400 0.081 0.000 0.804 176 E CB 0.333 30.064 29.700 0.052 0.000 0.741 176 E HN 0.564 nan 8.360 nan 0.000 0.458 177 E N -0.360 119.894 120.200 0.090 0.000 2.085 177 E HA -0.201 4.151 4.350 0.003 0.000 0.194 177 E C 1.835 178.484 176.600 0.081 0.000 0.994 177 E CA 1.221 57.664 56.400 0.073 0.000 0.801 177 E CB -0.248 29.499 29.700 0.078 0.000 0.743 177 E HN 0.330 nan 8.360 nan 0.000 0.453 178 F N 1.302 121.241 119.950 -0.018 0.000 2.113 178 F HA -0.101 4.429 4.527 0.004 0.000 0.297 178 F C 1.889 177.644 175.800 -0.075 0.000 1.103 178 F CA 1.135 59.088 58.000 -0.078 0.000 1.248 178 F CB -0.148 38.797 39.000 -0.092 0.000 0.999 178 F HN -0.110 nan 8.300 nan 0.000 0.475 179 L N -0.041 121.122 121.223 -0.101 0.000 2.191 179 L HA -0.182 4.159 4.340 0.003 0.000 0.212 179 L C 1.738 178.509 176.870 -0.164 0.000 1.103 179 L CA 0.988 55.730 54.840 -0.163 0.000 0.769 179 L CB -0.506 41.580 42.059 0.045 0.000 0.908 179 L HN 0.238 nan 8.230 nan 0.000 0.438 180 L N -1.228 119.927 121.223 -0.113 0.000 2.769 180 L HA 0.146 4.488 4.340 0.003 0.000 0.240 180 L C 0.631 177.442 176.870 -0.098 0.000 1.163 180 L CA -0.204 54.587 54.840 -0.082 0.000 0.962 180 L CB 0.109 42.148 42.059 -0.033 0.000 1.258 180 L HN 0.005 nan 8.230 nan 0.000 0.513 181 K N 1.517 121.822 120.400 -0.159 0.000 2.350 181 K HA 0.263 4.585 4.320 0.003 0.000 0.279 181 K C -0.477 176.045 176.600 -0.129 0.000 1.027 181 K CA -0.096 56.112 56.287 -0.132 0.000 0.969 181 K CB 2.027 34.436 32.500 -0.151 0.000 0.954 181 K HN -0.166 nan 8.250 nan 0.000 0.474 182 V N 2.692 122.560 119.914 -0.078 0.000 2.465 182 V HA 0.621 4.743 4.120 0.003 0.000 0.279 182 V C 0.246 176.309 176.094 -0.051 0.000 1.045 182 V CA -0.204 62.059 62.300 -0.061 0.000 0.938 182 V CB 0.940 32.738 31.823 -0.041 0.000 0.986 182 V HN 0.987 nan 8.190 nan 0.000 0.467 183 A N 0.000 122.792 122.820 -0.047 0.000 2.254 183 A HA 0.000 4.322 4.320 0.003 0.000 0.244 183 A CA 0.000 nan 52.037 nan 0.000 0.836 183 A CB 0.000 19.002 19.000 0.003 0.000 0.831 183 A HN 0.000 nan 8.150 nan 0.000 0.486