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 3e58_1_B DATA FIRST_RESID -1 DATA SEQUENCE NAXVEAIIFD XDGVLFDTEK YYYDRRASFL GQKGISIDHL PPSFFIXXXX DATA SEQUENCE XQVWENILRD EYDKWDVSTL QEEYNTYKQN NPLPYKELIF PDVLKVLNEV DATA SEQUENCE KSQGLEIGLA SSSVKADIFR ALEENRLQGF FDIVLSGEEF KESKPNPEIY DATA SEQUENCE LTALKQLNVQ ASRALIIEDS EKGIAAGVAA DVEVWAIRDN EFGXDQSAAK DATA SEQUENCE GLLDSLTDVL DLI 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 N HA 0.000 nan 4.740 nan 0.000 0.220 -1 N C 0.000 175.513 175.510 0.006 0.000 1.280 -1 N CA 0.000 53.057 53.050 0.011 0.000 0.885 -1 N CB 0.000 38.497 38.487 0.017 0.000 1.341 3 E N 2.320 122.514 120.200 -0.009 0.000 2.364 3 E HA 0.548 4.897 4.350 -0.002 0.000 0.196 3 E C 0.591 177.197 176.600 0.010 0.000 0.990 3 E CA 0.909 57.310 56.400 0.003 0.000 0.886 3 E CB 1.219 30.924 29.700 0.008 0.000 0.866 3 E HN 0.844 nan 8.360 nan 0.000 0.493 4 A N 0.996 123.817 122.820 0.003 0.000 2.549 4 A HA 0.645 4.964 4.320 -0.002 0.000 0.297 4 A C -1.297 176.271 177.584 -0.027 0.000 1.061 4 A CA -0.640 51.405 52.037 0.014 0.000 0.690 4 A CB 1.184 20.206 19.000 0.036 0.000 1.287 4 A HN 0.060 nan 8.150 nan 0.000 0.402 5 I N 1.863 122.415 120.570 -0.030 0.000 2.465 5 I HA 0.437 4.606 4.170 -0.002 0.000 0.291 5 I C -0.924 175.103 176.117 -0.149 0.000 1.014 5 I CA -0.401 60.790 61.300 -0.182 0.000 1.093 5 I CB 1.887 39.691 38.000 -0.325 0.000 1.267 5 I HN 0.487 nan 8.210 nan 0.000 0.431 6 I N 5.803 126.247 120.570 -0.210 0.000 2.362 6 I HA 0.379 4.548 4.170 -0.002 0.000 0.289 6 I C -0.898 175.143 176.117 -0.127 0.000 0.994 6 I CA -0.363 60.929 61.300 -0.014 0.000 1.158 6 I CB 1.043 39.108 38.000 0.109 0.000 1.315 6 I HN 0.311 nan 8.210 nan 0.000 0.451 7 F N 3.693 123.767 119.950 0.208 0.000 2.443 7 F HA 0.324 4.850 4.527 -0.002 0.000 0.335 7 F C 0.648 176.557 175.800 0.183 0.000 1.104 7 F CA -0.557 57.554 58.000 0.185 0.000 1.013 7 F CB 1.054 40.182 39.000 0.214 0.000 1.136 7 F HN 0.422 nan 8.300 nan 0.000 0.470 11 G N 0.019 109.051 108.800 0.388 0.000 2.205 11 G HA2 -0.307 3.652 3.960 -0.002 0.000 0.261 11 G HA3 -0.307 3.652 3.960 -0.002 0.000 0.261 11 G C 0.765 175.914 174.900 0.416 0.000 0.980 11 G CA 0.720 46.060 45.100 0.399 0.000 0.632 11 G HN 0.508 nan 8.290 nan 0.000 0.533 12 V N -0.144 120.009 119.914 0.398 0.000 2.948 12 V HA 0.345 4.464 4.120 -0.002 0.000 0.234 12 V C 2.376 178.626 176.094 0.260 0.000 1.205 12 V CA 1.330 63.784 62.300 0.257 0.000 1.234 12 V CB 0.009 31.994 31.823 0.271 0.000 1.020 12 V HN 0.244 nan 8.190 nan 0.000 0.491 13 L N -1.397 119.991 121.223 0.275 0.000 2.408 13 L HA 0.311 4.650 4.340 -0.002 0.000 0.215 13 L C -0.046 176.677 176.870 -0.246 0.000 1.081 13 L CA 0.848 55.681 54.840 -0.011 0.000 0.840 13 L CB 0.182 42.128 42.059 -0.189 0.000 1.002 13 L HN 0.221 nan 8.230 nan 0.000 0.468 14 F N -0.914 119.203 119.950 0.279 0.000 2.556 14 F HA 0.290 4.816 4.527 -0.002 0.000 0.314 14 F C -0.174 175.558 175.800 -0.114 0.000 1.106 14 F CA -1.183 56.814 58.000 -0.006 0.000 0.911 14 F CB 1.366 40.430 39.000 0.106 0.000 1.190 14 F HN -0.286 nan 8.300 nan 0.000 0.448 15 D N 1.499 121.649 120.400 -0.417 0.000 2.453 15 D HA 0.185 4.824 4.640 -0.002 0.000 0.223 15 D C 0.811 177.083 176.300 -0.046 0.000 1.183 15 D CA 0.135 53.956 54.000 -0.299 0.000 0.933 15 D CB 0.786 41.215 40.800 -0.618 0.000 1.038 15 D HN 0.681 nan 8.370 nan 0.000 0.513 16 T N -0.116 114.480 114.554 0.069 0.000 2.978 16 T HA 0.025 4.374 4.350 -0.002 0.000 0.248 16 T C 1.527 176.245 174.700 0.030 0.000 1.018 16 T CA -0.138 61.932 62.100 -0.049 0.000 1.026 16 T CB 0.196 69.032 68.868 -0.055 0.000 1.032 16 T HN 0.167 nan 8.240 nan 0.000 0.485 17 E N 2.057 122.332 120.200 0.125 0.000 2.031 17 E HA -0.112 4.237 4.350 -0.002 0.000 0.193 17 E C 2.140 178.764 176.600 0.040 0.000 0.994 17 E CA 1.332 57.736 56.400 0.007 0.000 0.800 17 E CB -0.207 29.189 29.700 -0.506 0.000 0.752 17 E HN 0.310 nan 8.360 nan 0.000 0.447 18 K N -0.682 119.828 120.400 0.182 0.000 2.097 18 K HA -0.157 4.162 4.320 -0.002 0.000 0.206 18 K C 2.100 178.823 176.600 0.205 0.000 1.049 18 K CA 1.493 57.943 56.287 0.272 0.000 0.933 18 K CB -0.845 31.852 32.500 0.330 0.000 0.717 18 K HN 0.319 nan 8.250 nan 0.000 0.442 19 Y N -0.455 119.868 120.300 0.037 0.000 2.145 19 Y HA -0.301 4.248 4.550 -0.002 0.000 0.286 19 Y C 1.649 177.544 175.900 -0.008 0.000 1.145 19 Y CA 1.878 59.954 58.100 -0.040 0.000 1.148 19 Y CB -0.346 38.003 38.460 -0.186 0.000 0.981 19 Y HN 0.088 nan 8.280 nan 0.000 0.507 20 Y N -1.110 119.255 120.300 0.108 0.000 2.114 20 Y HA -0.335 4.214 4.550 -0.002 0.000 0.282 20 Y C 2.485 178.319 175.900 -0.109 0.000 1.165 20 Y CA 1.896 59.999 58.100 0.005 0.000 1.148 20 Y CB -1.504 36.965 38.460 0.015 0.000 0.972 20 Y HN 0.361 nan 8.280 nan 0.000 0.504 21 Y N 0.977 121.266 120.300 -0.019 0.000 2.145 21 Y HA -0.252 4.297 4.550 -0.002 0.000 0.286 21 Y C 2.069 177.882 175.900 -0.145 0.000 1.145 21 Y CA 2.002 60.011 58.100 -0.153 0.000 1.148 21 Y CB -0.360 38.054 38.460 -0.077 0.000 0.981 21 Y HN 0.065 nan 8.280 nan 0.000 0.507 22 D N -0.262 120.156 120.400 0.030 0.000 2.178 22 D HA -0.152 4.487 4.640 -0.002 0.000 0.202 22 D C 2.216 178.403 176.300 -0.188 0.000 0.974 22 D CA 1.140 55.103 54.000 -0.062 0.000 0.841 22 D CB -0.361 40.422 40.800 -0.029 0.000 0.953 22 D HN 0.369 nan 8.370 nan 0.000 0.478 23 R N 0.796 121.126 120.500 -0.284 0.000 2.081 23 R HA -0.075 4.264 4.340 -0.002 0.000 0.235 23 R C 2.281 178.613 176.300 0.052 0.000 1.131 23 R CA 1.007 57.030 56.100 -0.127 0.000 0.960 23 R CB 0.035 30.213 30.300 -0.204 0.000 0.856 23 R HN 0.025 nan 8.270 nan 0.000 0.436 24 R N 0.086 120.545 120.500 -0.069 0.000 2.073 24 R HA -0.123 4.216 4.340 -0.002 0.000 0.234 24 R C 2.110 178.237 176.300 -0.288 0.000 1.134 24 R CA 1.598 57.575 56.100 -0.205 0.000 0.952 24 R CB -0.363 29.642 30.300 -0.491 0.000 0.850 24 R HN 0.324 nan 8.270 nan 0.000 0.433 25 A N 0.269 122.858 122.820 -0.386 0.000 1.908 25 A HA -0.161 4.158 4.320 -0.002 0.000 0.218 25 A C 2.233 179.699 177.584 -0.197 0.000 1.181 25 A CA 2.033 53.877 52.037 -0.322 0.000 0.627 25 A CB -0.592 18.217 19.000 -0.319 0.000 0.818 25 A HN 0.450 nan 8.150 nan 0.000 0.445 26 S N -1.110 114.511 115.700 -0.132 0.000 2.368 26 S HA -0.135 4.334 4.470 -0.002 0.000 0.225 26 S C 1.667 176.112 174.600 -0.258 0.000 1.030 26 S CA 1.463 59.609 58.200 -0.091 0.000 0.999 26 S CB -0.541 62.701 63.200 0.070 0.000 0.844 26 S HN 0.664 nan 8.310 nan 0.000 0.459 27 F N 2.571 122.165 119.950 -0.593 0.000 2.069 27 F HA -0.106 4.420 4.527 -0.002 0.000 0.298 27 F C 1.805 177.352 175.800 -0.422 0.000 1.113 27 F CA 1.338 58.817 58.000 -0.868 0.000 1.214 27 F CB -0.572 37.977 39.000 -0.752 0.000 0.978 27 F HN 0.085 nan 8.300 nan 0.000 0.474 28 L N 0.141 121.060 121.223 -0.507 0.000 2.046 28 L HA -0.149 4.190 4.340 -0.002 0.000 0.208 28 L C 2.850 179.486 176.870 -0.391 0.000 1.077 28 L CA 1.338 55.887 54.840 -0.485 0.000 0.747 28 L CB -1.693 40.208 42.059 -0.263 0.000 0.896 28 L HN 0.385 nan 8.230 nan 0.000 0.432 29 G N -0.866 107.765 108.800 -0.281 0.000 2.442 29 G HA2 -0.278 3.681 3.960 -0.002 0.000 0.219 29 G HA3 -0.278 3.681 3.960 -0.002 0.000 0.219 29 G C 1.512 176.300 174.900 -0.188 0.000 1.141 29 G CA 0.441 45.433 45.100 -0.179 0.000 0.763 29 G HN 0.405 nan 8.290 nan 0.000 0.554 30 Q N -0.264 119.374 119.800 -0.269 0.000 2.167 30 Q HA -0.040 4.299 4.340 -0.002 0.000 0.202 30 Q C 2.166 178.031 176.000 -0.224 0.000 0.970 30 Q CA 0.827 56.499 55.803 -0.218 0.000 0.855 30 Q CB 0.008 28.614 28.738 -0.219 0.000 0.911 30 Q HN 0.234 nan 8.270 nan 0.000 0.438 31 K N -0.790 119.392 120.400 -0.363 0.000 2.459 31 K HA 0.058 4.377 4.320 -0.002 0.000 0.193 31 K C 1.012 177.589 176.600 -0.039 0.000 1.030 31 K CA 0.799 56.944 56.287 -0.237 0.000 1.026 31 K CB 0.443 32.635 32.500 -0.513 0.000 0.809 31 K HN 0.352 nan 8.250 nan 0.000 0.504 32 G N 1.838 110.593 108.800 -0.075 0.000 2.147 32 G HA2 -0.252 3.707 3.960 -0.002 0.000 0.244 32 G HA3 -0.252 3.707 3.960 -0.002 0.000 0.244 32 G C -0.012 174.896 174.900 0.014 0.000 1.005 32 G CA -0.025 45.076 45.100 0.001 0.000 0.713 32 G HN 0.283 nan 8.290 nan 0.000 0.515 33 I N 1.295 121.815 120.570 -0.084 0.000 2.354 33 I HA 0.474 4.643 4.170 -0.002 0.000 0.292 33 I C 0.717 176.798 176.117 -0.060 0.000 0.989 33 I CA -0.607 60.645 61.300 -0.080 0.000 1.188 33 I CB 1.874 39.730 38.000 -0.240 0.000 1.342 33 I HN 0.147 nan 8.210 nan 0.000 0.457 34 S N 6.026 121.732 115.700 0.009 0.000 2.562 34 S HA 0.441 4.910 4.470 -0.002 0.000 0.275 34 S C 0.308 174.963 174.600 0.092 0.000 1.281 34 S CA -0.356 57.867 58.200 0.039 0.000 1.045 34 S CB 0.770 64.010 63.200 0.067 0.000 0.962 34 S HN 0.645 nan 8.310 nan 0.000 0.503 35 I N 3.181 123.769 120.570 0.029 0.000 3.947 35 I HA 0.218 4.387 4.170 -0.002 0.000 0.327 35 I C 0.308 176.400 176.117 -0.041 0.000 1.519 35 I CA -0.076 61.186 61.300 -0.062 0.000 1.122 35 I CB 0.101 37.991 38.000 -0.182 0.000 1.146 35 I HN 0.623 nan 8.210 nan 0.000 0.442 36 D N 1.181 121.639 120.400 0.096 0.000 2.221 36 D HA -0.221 4.418 4.640 -0.002 0.000 0.204 36 D C 1.838 178.191 176.300 0.089 0.000 0.982 36 D CA 1.380 55.444 54.000 0.107 0.000 0.857 36 D CB -0.146 40.719 40.800 0.109 0.000 0.934 36 D HN 0.601 nan 8.370 nan 0.000 0.475 37 H N -0.323 118.747 119.070 0.001 0.000 2.547 37 H HA 0.079 4.634 4.556 -0.002 0.000 0.272 37 H C 0.511 175.790 175.328 -0.081 0.000 0.989 37 H CA 0.200 56.226 56.048 -0.037 0.000 1.214 37 H CB -0.275 29.447 29.762 -0.066 0.000 1.389 37 H HN 0.108 nan 8.280 nan 0.000 0.577 38 L N 3.852 124.779 121.223 -0.493 0.000 2.356 38 L HA 0.360 4.699 4.340 -0.002 0.000 0.264 38 L C -2.461 174.489 176.870 0.134 0.000 1.029 38 L CA -2.086 52.537 54.840 -0.361 0.000 0.897 38 L CB 1.669 43.325 42.059 -0.672 0.000 1.256 38 L HN -0.035 nan 8.230 nan 0.000 0.444 39 P HA 0.167 nan 4.420 nan 0.000 0.273 39 P C -2.211 175.211 177.300 0.202 0.000 1.250 39 P CA -1.363 61.816 63.100 0.133 0.000 0.793 39 P CB 0.323 32.063 31.700 0.066 0.000 1.011 40 P HA -0.220 nan 4.420 nan 0.000 0.217 40 P C 1.813 179.284 177.300 0.286 0.000 1.151 40 P CA 2.221 65.287 63.100 -0.057 0.000 0.849 40 P CB -0.470 31.162 31.700 -0.114 0.000 0.787 41 S N -1.401 114.438 115.700 0.232 0.000 2.419 41 S HA -0.233 4.236 4.470 -0.002 0.000 0.235 41 S C 1.848 176.530 174.600 0.137 0.000 1.019 41 S CA 0.950 59.266 58.200 0.193 0.000 0.982 41 S CB -1.883 61.399 63.200 0.136 0.000 0.789 41 S HN 0.105 nan 8.310 nan 0.000 0.490 42 F N 1.923 121.868 119.950 -0.010 0.000 2.161 42 F HA 0.039 4.565 4.527 -0.002 0.000 0.300 42 F C 1.292 176.893 175.800 -0.332 0.000 1.089 42 F CA 1.065 58.926 58.000 -0.231 0.000 1.282 42 F CB -0.351 38.392 39.000 -0.427 0.000 1.010 42 F HN 0.192 nan 8.300 nan 0.000 0.485 43 F N 0.063 120.055 119.950 0.070 0.000 2.797 43 F HA 0.133 4.659 4.527 -0.002 0.000 0.302 43 F C 0.994 176.736 175.800 -0.097 0.000 1.130 43 F CA -0.284 57.697 58.000 -0.031 0.000 1.387 43 F CB -0.381 38.680 39.000 0.101 0.000 1.107 43 F HN -0.209 nan 8.300 nan 0.000 0.577 51 V N -3.518 116.382 119.914 -0.022 0.000 3.070 51 V HA 0.388 4.507 4.120 -0.002 0.000 0.345 51 V C 1.220 177.304 176.094 -0.017 0.000 1.403 51 V CA -0.031 62.275 62.300 0.009 0.000 1.155 51 V CB -1.059 30.823 31.823 0.099 0.000 1.140 51 V HN 0.523 nan 8.190 nan 0.000 0.505 52 W N 1.236 122.600 121.300 0.106 0.000 2.363 52 W HA -0.028 4.631 4.660 -0.001 0.000 0.296 52 W C 2.293 178.890 176.519 0.131 0.000 1.212 52 W CA 1.791 59.214 57.345 0.130 0.000 1.260 52 W CB 0.039 29.617 29.460 0.197 0.000 1.131 52 W HN 0.304 nan 8.180 nan 0.000 0.530 53 E N 0.190 120.496 120.200 0.176 0.000 2.058 53 E HA -0.229 4.120 4.350 -0.002 0.000 0.194 53 E C 1.939 178.506 176.600 -0.055 0.000 0.997 53 E CA 1.473 57.722 56.400 -0.252 0.000 0.801 53 E CB -0.392 29.026 29.700 -0.470 0.000 0.746 53 E HN 0.342 nan 8.360 nan 0.000 0.450 54 N N 0.558 119.253 118.700 -0.009 0.000 2.084 54 N HA -0.149 4.590 4.740 -0.002 0.000 0.190 54 N C 2.070 177.603 175.510 0.037 0.000 1.030 54 N CA 1.044 54.072 53.050 -0.037 0.000 0.849 54 N CB -0.198 38.226 38.487 -0.106 0.000 1.012 54 N HN 0.166 nan 8.380 nan 0.000 0.423 55 I N 1.477 122.069 120.570 0.037 0.000 2.127 55 I HA -0.251 3.918 4.170 -0.002 0.000 0.241 55 I C 2.164 178.418 176.117 0.228 0.000 1.075 55 I CA 1.171 62.525 61.300 0.091 0.000 1.334 55 I CB -0.199 37.796 38.000 -0.008 0.000 1.040 55 I HN 0.048 nan 8.210 nan 0.000 0.405 56 L N -0.690 120.675 121.223 0.236 0.000 2.240 56 L HA -0.050 4.289 4.340 -0.002 0.000 0.211 56 L C 1.813 178.775 176.870 0.154 0.000 1.106 56 L CA 0.347 55.318 54.840 0.218 0.000 0.793 56 L CB -0.397 41.870 42.059 0.347 0.000 0.927 56 L HN 0.287 nan 8.230 nan 0.000 0.446 57 R N 0.699 121.261 120.500 0.103 0.000 3.883 57 R HA -0.349 3.990 4.340 -0.002 0.000 0.407 57 R C 1.375 177.706 176.300 0.052 0.000 0.242 57 R CA 2.311 58.405 56.100 -0.010 0.000 1.306 57 R CB -1.514 28.641 30.300 -0.242 0.000 0.973 57 R HN 0.515 nan 8.270 nan 0.000 0.574 58 D N 0.527 120.932 120.400 0.007 0.000 2.264 58 D HA -0.135 4.504 4.640 -0.002 0.000 0.208 58 D C 0.819 177.187 176.300 0.112 0.000 0.966 58 D CA 1.874 55.901 54.000 0.046 0.000 0.864 58 D CB -0.339 40.464 40.800 0.006 0.000 0.933 58 D HN 0.687 nan 8.370 nan 0.000 0.499 59 E N -1.007 119.292 120.200 0.165 0.000 2.465 59 E HA -0.038 4.311 4.350 -0.002 0.000 0.191 59 E C 1.064 177.876 176.600 0.354 0.000 1.053 59 E CA -0.404 56.145 56.400 0.248 0.000 0.869 59 E CB -0.191 29.722 29.700 0.354 0.000 0.977 59 E HN 0.242 nan 8.360 nan 0.000 0.483 60 Y N 2.531 122.938 120.300 0.178 0.000 2.114 60 Y HA -0.276 4.273 4.550 -0.001 0.000 0.282 60 Y C 1.542 177.547 175.900 0.176 0.000 1.165 60 Y CA 1.868 60.080 58.100 0.187 0.000 1.148 60 Y CB 0.090 38.626 38.460 0.127 0.000 0.972 60 Y HN -0.010 nan 8.280 nan 0.000 0.504 61 D N -0.223 120.227 120.400 0.084 0.000 2.371 61 D HA -0.107 4.532 4.640 -0.002 0.000 0.221 61 D C 1.775 178.021 176.300 -0.091 0.000 0.986 61 D CA 0.918 54.889 54.000 -0.049 0.000 0.899 61 D CB -0.192 40.625 40.800 0.029 0.000 0.902 61 D HN 0.471 nan 8.370 nan 0.000 0.530 62 K N -0.630 119.726 120.400 -0.073 0.000 2.426 62 K HA -0.021 4.298 4.320 -0.002 0.000 0.193 62 K C -0.299 176.020 176.600 -0.468 0.000 1.028 62 K CA 0.005 56.140 56.287 -0.253 0.000 1.047 62 K CB 0.336 32.679 32.500 -0.262 0.000 0.821 62 K HN -0.074 nan 8.250 nan 0.000 0.513 63 W N 1.001 122.200 121.300 -0.167 0.000 2.736 63 W HA 0.230 4.889 4.660 -0.001 0.000 0.335 63 W C -0.880 175.496 176.519 -0.238 0.000 1.059 63 W CA -1.065 56.169 57.345 -0.185 0.000 1.226 63 W CB 1.269 30.622 29.460 -0.179 0.000 1.416 63 W HN -0.091 nan 8.180 nan 0.000 0.505 64 D N 2.139 122.573 120.400 0.057 0.000 2.352 64 D HA 0.067 4.706 4.640 -0.002 0.000 0.245 64 D C 0.808 177.060 176.300 -0.080 0.000 1.224 64 D CA 0.215 54.195 54.000 -0.033 0.000 0.879 64 D CB 1.546 42.331 40.800 -0.025 0.000 1.057 64 D HN 0.210 nan 8.370 nan 0.000 0.491 65 V N 3.633 123.439 119.914 -0.180 0.000 2.515 65 V HA -0.236 3.883 4.120 -0.002 0.000 0.250 65 V C 2.539 178.425 176.094 -0.347 0.000 1.058 65 V CA 1.997 64.076 62.300 -0.369 0.000 1.064 65 V CB -0.632 31.027 31.823 -0.273 0.000 0.675 65 V HN 0.700 nan 8.190 nan 0.000 0.461 66 S N -0.177 115.428 115.700 -0.157 0.000 2.370 66 S HA -0.253 4.216 4.470 -0.002 0.000 0.226 66 S C 1.944 176.495 174.600 -0.082 0.000 1.033 66 S CA 2.124 60.272 58.200 -0.087 0.000 1.011 66 S CB -0.878 62.302 63.200 -0.033 0.000 0.852 66 S HN 0.557 nan 8.310 nan 0.000 0.457 67 T N 2.680 117.192 114.554 -0.071 0.000 2.777 67 T HA 0.168 4.517 4.350 -0.002 0.000 0.266 67 T C 1.743 176.426 174.700 -0.028 0.000 1.040 67 T CA 1.228 63.315 62.100 -0.020 0.000 1.141 67 T CB -0.489 68.390 68.868 0.018 0.000 0.868 67 T HN 0.279 nan 8.240 nan 0.000 0.444 68 L N 0.807 121.937 121.223 -0.155 0.000 2.042 68 L HA -0.184 4.155 4.340 -0.002 0.000 0.210 68 L C 2.888 179.654 176.870 -0.173 0.000 1.076 68 L CA 1.410 56.099 54.840 -0.251 0.000 0.749 68 L CB -0.453 41.115 42.059 -0.817 0.000 0.893 68 L HN 0.255 nan 8.230 nan 0.000 0.432 69 Q N 0.512 120.173 119.800 -0.232 0.000 2.050 69 Q HA -0.242 4.097 4.340 -0.002 0.000 0.202 69 Q C 1.929 177.991 176.000 0.103 0.000 0.980 69 Q CA 1.869 57.750 55.803 0.130 0.000 0.840 69 Q CB -0.051 28.785 28.738 0.163 0.000 0.898 69 Q HN 0.434 nan 8.270 nan 0.000 0.424 70 E N -0.040 120.184 120.200 0.039 0.000 2.058 70 E HA -0.223 4.126 4.350 -0.002 0.000 0.194 70 E C 2.037 178.660 176.600 0.039 0.000 0.997 70 E CA 1.470 57.891 56.400 0.035 0.000 0.801 70 E CB -0.099 29.619 29.700 0.031 0.000 0.746 70 E HN 0.494 nan 8.360 nan 0.000 0.450 71 E N -0.224 120.026 120.200 0.082 0.000 2.106 71 E HA -0.202 4.147 4.350 -0.002 0.000 0.192 71 E C 1.883 178.444 176.600 -0.065 0.000 0.984 71 E CA 0.820 57.313 56.400 0.155 0.000 0.806 71 E CB -0.140 29.785 29.700 0.375 0.000 0.750 71 E HN 0.268 nan 8.360 nan 0.000 0.458 72 Y N 2.308 122.258 120.300 -0.584 0.000 2.181 72 Y HA -0.187 4.362 4.550 -0.002 0.000 0.288 72 Y C 1.740 177.428 175.900 -0.354 0.000 1.146 72 Y CA 1.328 58.788 58.100 -1.065 0.000 1.164 72 Y CB -0.270 37.767 38.460 -0.704 0.000 0.982 72 Y HN -0.029 nan 8.280 nan 0.000 0.515 73 N N -0.541 118.002 118.700 -0.262 0.000 2.104 73 N HA -0.157 4.582 4.740 -0.002 0.000 0.190 73 N C 1.803 177.218 175.510 -0.158 0.000 1.024 73 N CA 2.089 54.994 53.050 -0.242 0.000 0.853 73 N CB -0.820 37.608 38.487 -0.097 0.000 1.008 73 N HN 0.363 nan 8.380 nan 0.000 0.424 74 T N 0.128 114.641 114.554 -0.067 0.000 2.746 74 T HA -0.150 4.199 4.350 -0.002 0.000 0.267 74 T C 1.704 176.409 174.700 0.008 0.000 1.039 74 T CA 0.893 62.989 62.100 -0.007 0.000 1.142 74 T CB -0.473 68.427 68.868 0.053 0.000 0.866 74 T HN 0.279 nan 8.240 nan 0.000 0.444 75 Y N 2.092 122.335 120.300 -0.094 0.000 2.165 75 Y HA -0.167 4.382 4.550 -0.002 0.000 0.286 75 Y C 2.274 178.121 175.900 -0.088 0.000 1.155 75 Y CA 1.425 59.509 58.100 -0.028 0.000 1.164 75 Y CB -0.111 38.390 38.460 0.069 0.000 0.978 75 Y HN 0.093 nan 8.280 nan 0.000 0.513 76 K N -0.334 119.989 120.400 -0.130 0.000 2.097 76 K HA -0.214 4.105 4.320 -0.002 0.000 0.205 76 K C 2.057 178.576 176.600 -0.135 0.000 1.050 76 K CA 1.709 57.894 56.287 -0.171 0.000 0.938 76 K CB -0.222 32.103 32.500 -0.292 0.000 0.718 76 K HN 0.492 nan 8.250 nan 0.000 0.442 77 Q N 0.547 120.274 119.800 -0.121 0.000 2.084 77 Q HA -0.101 4.238 4.340 -0.002 0.000 0.202 77 Q C 1.595 177.539 176.000 -0.093 0.000 0.978 77 Q CA 1.128 56.880 55.803 -0.085 0.000 0.844 77 Q CB -0.024 28.677 28.738 -0.062 0.000 0.898 77 Q HN 0.257 nan 8.270 nan 0.000 0.426 78 N N 0.355 118.977 118.700 -0.129 0.000 2.494 78 N HA -0.016 4.723 4.740 -0.002 0.000 0.182 78 N C -0.178 175.213 175.510 -0.199 0.000 1.076 78 N CA 0.563 53.523 53.050 -0.149 0.000 0.908 78 N CB 0.300 38.698 38.487 -0.149 0.000 0.967 78 N HN 0.189 nan 8.380 nan 0.000 0.449 79 N N 1.079 119.640 118.700 -0.232 0.000 2.765 79 N HA 0.188 4.927 4.740 -0.002 0.000 0.277 79 N C -2.771 172.699 175.510 -0.067 0.000 1.750 79 N CA -0.788 52.154 53.050 -0.181 0.000 0.827 79 N CB 1.963 40.254 38.487 -0.326 0.000 1.200 79 N HN 0.116 nan 8.380 nan 0.000 0.494 80 P HA 0.033 nan 4.420 nan 0.000 0.269 80 P C 0.342 177.511 177.300 -0.219 0.000 1.209 80 P CA -0.483 62.553 63.100 -0.106 0.000 0.776 80 P CB 1.182 32.827 31.700 -0.093 0.000 0.876 81 L N 5.291 126.288 121.223 -0.377 0.000 2.601 81 L HA 0.019 4.358 4.340 -0.002 0.000 0.277 81 L C -1.542 174.759 176.870 -0.949 0.000 1.219 81 L CA -0.300 54.017 54.840 -0.871 0.000 0.915 81 L CB -0.688 40.698 42.059 -1.122 0.000 1.160 81 L HN 0.314 nan 8.230 nan 0.000 0.494 82 P HA 0.052 nan 4.420 nan 0.000 0.247 82 P C 0.023 177.069 177.300 -0.425 0.000 1.756 82 P CA -0.219 62.578 63.100 -0.505 0.000 1.117 82 P CB 0.062 31.535 31.700 -0.379 0.000 1.869 83 Y N 1.819 121.952 120.300 -0.278 0.000 2.207 83 Y HA -0.207 4.343 4.550 -0.002 0.000 0.287 83 Y C 2.272 178.185 175.900 0.021 0.000 1.156 83 Y CA 1.659 59.611 58.100 -0.247 0.000 1.182 83 Y CB -0.755 37.426 38.460 -0.465 0.000 0.979 83 Y HN 0.213 nan 8.280 nan 0.000 0.521 84 K N 0.047 120.521 120.400 0.124 0.000 2.147 84 K HA -0.182 4.137 4.320 -0.002 0.000 0.205 84 K C 1.806 178.436 176.600 0.050 0.000 1.049 84 K CA 1.685 58.033 56.287 0.102 0.000 0.936 84 K CB -0.157 32.371 32.500 0.045 0.000 0.722 84 K HN 0.469 nan 8.250 nan 0.000 0.446 85 E N 0.406 120.597 120.200 -0.015 0.000 2.158 85 E HA -0.063 4.286 4.350 -0.002 0.000 0.191 85 E C 1.658 178.227 176.600 -0.052 0.000 0.982 85 E CA 0.670 57.043 56.400 -0.044 0.000 0.823 85 E CB 0.169 29.818 29.700 -0.084 0.000 0.766 85 E HN 0.241 nan 8.360 nan 0.000 0.468 86 L N 0.881 122.079 121.223 -0.041 0.000 2.585 86 L HA 0.234 4.573 4.340 -0.002 0.000 0.226 86 L C 1.147 177.976 176.870 -0.068 0.000 1.113 86 L CA -0.400 54.395 54.840 -0.075 0.000 0.876 86 L CB 0.291 42.275 42.059 -0.126 0.000 1.072 86 L HN 0.128 nan 8.230 nan 0.000 0.468 87 I N 0.753 121.372 120.570 0.081 0.000 2.775 87 I HA -0.117 4.052 4.170 -0.002 0.000 0.290 87 I C -0.054 175.911 176.117 -0.254 0.000 1.203 87 I CA -0.102 61.086 61.300 -0.187 0.000 1.433 87 I CB 0.507 38.427 38.000 -0.133 0.000 1.354 87 I HN -0.169 nan 8.210 nan 0.000 0.579 88 F N 8.753 128.594 119.950 -0.180 0.000 2.518 88 F HA 0.194 4.720 4.527 -0.002 0.000 0.359 88 F C -1.047 174.686 175.800 -0.113 0.000 1.118 88 F CA -1.446 56.491 58.000 -0.106 0.000 1.287 88 F CB -0.157 38.784 39.000 -0.099 0.000 1.132 88 F HN 0.440 nan 8.300 nan 0.000 0.587 89 P HA -0.100 nan 4.420 nan 0.000 0.237 89 P C 0.159 177.461 177.300 0.002 0.000 1.178 89 P CA 1.000 64.121 63.100 0.035 0.000 0.766 89 P CB 0.035 31.759 31.700 0.040 0.000 0.876 90 D N -1.481 118.920 120.400 0.001 0.000 2.398 90 D HA 0.002 4.641 4.640 -0.002 0.000 0.210 90 D C 1.593 177.820 176.300 -0.122 0.000 1.094 90 D CA -0.261 53.705 54.000 -0.057 0.000 0.839 90 D CB -0.919 39.847 40.800 -0.057 0.000 0.963 90 D HN -0.058 nan 8.370 nan 0.000 0.506 91 V N 0.706 120.540 119.914 -0.133 0.000 2.233 91 V HA -0.267 3.852 4.120 -0.002 0.000 0.247 91 V C 2.460 178.354 176.094 -0.332 0.000 1.050 91 V CA 1.472 63.625 62.300 -0.244 0.000 1.010 91 V CB -0.487 31.176 31.823 -0.267 0.000 0.637 91 V HN 0.160 nan 8.190 nan 0.000 0.444 92 L N -0.282 120.785 121.223 -0.259 0.000 2.046 92 L HA -0.176 4.163 4.340 -0.002 0.000 0.208 92 L C 2.439 179.102 176.870 -0.345 0.000 1.077 92 L CA 2.044 56.691 54.840 -0.322 0.000 0.747 92 L CB -0.723 41.280 42.059 -0.094 0.000 0.896 92 L HN 0.291 nan 8.230 nan 0.000 0.432 93 K N -0.566 119.710 120.400 -0.207 0.000 2.032 93 K HA -0.176 4.143 4.320 -0.002 0.000 0.209 93 K C 2.005 178.480 176.600 -0.209 0.000 1.048 93 K CA 1.705 57.894 56.287 -0.163 0.000 0.927 93 K CB -0.146 32.293 32.500 -0.102 0.000 0.712 93 K HN 0.082 nan 8.250 nan 0.000 0.441 94 V N 1.537 121.311 119.914 -0.233 0.000 2.261 94 V HA -0.258 3.861 4.120 -0.002 0.000 0.246 94 V C 2.317 178.231 176.094 -0.301 0.000 1.047 94 V CA 1.781 63.951 62.300 -0.216 0.000 1.015 94 V CB -0.409 31.309 31.823 -0.176 0.000 0.642 94 V HN 0.333 nan 8.190 nan 0.000 0.446 95 L N 0.192 121.094 121.223 -0.536 0.000 2.042 95 L HA -0.218 4.121 4.340 -0.002 0.000 0.210 95 L C 2.430 178.907 176.870 -0.656 0.000 1.076 95 L CA 2.067 56.461 54.840 -0.742 0.000 0.749 95 L CB -0.800 40.484 42.059 -1.293 0.000 0.893 95 L HN 0.421 nan 8.230 nan 0.000 0.432 96 N N 0.102 118.409 118.700 -0.654 0.000 2.120 96 N HA -0.244 4.495 4.740 -0.002 0.000 0.188 96 N C 1.787 177.253 175.510 -0.073 0.000 1.024 96 N CA 1.367 54.312 53.050 -0.174 0.000 0.852 96 N CB 0.055 38.518 38.487 -0.039 0.000 1.003 96 N HN 0.216 nan 8.380 nan 0.000 0.424 97 E N -0.184 119.948 120.200 -0.114 0.000 2.072 97 E HA -0.053 4.296 4.350 -0.002 0.000 0.191 97 E C 1.864 178.436 176.600 -0.045 0.000 0.985 97 E CA 0.879 57.241 56.400 -0.064 0.000 0.801 97 E CB -0.410 29.247 29.700 -0.071 0.000 0.750 97 E HN 0.175 nan 8.360 nan 0.000 0.452 98 V N 1.192 121.071 119.914 -0.057 0.000 2.287 98 V HA -0.298 3.821 4.120 -0.002 0.000 0.248 98 V C 2.533 178.629 176.094 0.004 0.000 1.053 98 V CA 2.309 64.601 62.300 -0.014 0.000 1.027 98 V CB -0.613 31.226 31.823 0.027 0.000 0.646 98 V HN 0.316 nan 8.190 nan 0.000 0.447 99 K N -0.054 120.351 120.400 0.008 0.000 2.063 99 K HA -0.186 4.133 4.320 -0.002 0.000 0.208 99 K C 2.373 178.994 176.600 0.035 0.000 1.048 99 K CA 1.830 58.147 56.287 0.050 0.000 0.928 99 K CB -0.257 32.323 32.500 0.133 0.000 0.713 99 K HN 0.430 nan 8.250 nan 0.000 0.442 100 S N 1.043 116.758 115.700 0.025 0.000 2.383 100 S HA -0.156 4.313 4.470 -0.002 0.000 0.229 100 S C 1.625 176.229 174.600 0.006 0.000 1.030 100 S CA 1.235 59.444 58.200 0.015 0.000 1.002 100 S CB -0.136 63.068 63.200 0.006 0.000 0.829 100 S HN 0.412 nan 8.310 nan 0.000 0.467 101 Q N -0.291 119.510 119.800 0.001 0.000 2.482 101 Q HA 0.140 4.479 4.340 -0.002 0.000 0.209 101 Q C 1.317 177.319 176.000 0.003 0.000 0.961 101 Q CA 0.426 56.228 55.803 -0.003 0.000 0.945 101 Q CB 0.068 28.800 28.738 -0.010 0.000 1.012 101 Q HN 0.655 nan 8.270 nan 0.000 0.515 102 G N 0.597 109.403 108.800 0.011 0.000 2.141 102 G HA2 -0.243 3.716 3.960 -0.002 0.000 0.242 102 G HA3 -0.243 3.716 3.960 -0.002 0.000 0.242 102 G C -0.243 174.669 174.900 0.020 0.000 0.982 102 G CA -0.292 44.817 45.100 0.015 0.000 0.662 102 G HN 0.149 nan 8.290 nan 0.000 0.527 103 L N 0.988 122.224 121.223 0.022 0.000 2.395 103 L HA 0.500 4.839 4.340 -0.002 0.000 0.269 103 L C 0.962 177.861 176.870 0.049 0.000 1.133 103 L CA -0.147 54.710 54.840 0.029 0.000 0.812 103 L CB 0.705 42.778 42.059 0.023 0.000 1.125 103 L HN 0.285 nan 8.230 nan 0.000 0.452 104 E N 2.647 122.880 120.200 0.055 0.000 2.390 104 E HA 0.424 4.773 4.350 -0.002 0.000 0.261 104 E C -0.907 175.763 176.600 0.117 0.000 1.076 104 E CA -0.026 56.423 56.400 0.082 0.000 0.905 104 E CB 0.944 30.690 29.700 0.077 0.000 0.984 104 E HN 0.348 nan 8.360 nan 0.000 0.427 105 I N 1.170 121.843 120.570 0.171 0.000 2.534 105 I HA 0.416 4.585 4.170 -0.002 0.000 0.288 105 I C 0.080 176.445 176.117 0.414 0.000 1.077 105 I CA -0.764 60.703 61.300 0.279 0.000 1.051 105 I CB 2.162 40.292 38.000 0.216 0.000 1.234 105 I HN 0.486 nan 8.210 nan 0.000 0.425 106 G N 5.223 114.291 108.800 0.446 0.000 2.453 106 G HA2 0.757 4.716 3.960 -0.002 0.000 0.323 106 G HA3 0.757 4.716 3.960 -0.002 0.000 0.323 106 G C -1.786 173.367 174.900 0.421 0.000 1.198 106 G CA -0.605 44.731 45.100 0.392 0.000 0.959 106 G HN 0.495 nan 8.290 nan 0.000 0.482 107 L N 1.234 122.523 121.223 0.110 0.000 2.356 107 L HA 0.831 5.170 4.340 -0.002 0.000 0.277 107 L C -0.046 176.815 176.870 -0.015 0.000 0.996 107 L CA -0.612 54.167 54.840 -0.102 0.000 0.822 107 L CB 1.837 43.432 42.059 -0.773 0.000 1.256 107 L HN 0.695 nan 8.230 nan 0.000 0.413 108 A N 3.399 126.253 122.820 0.055 0.000 2.343 108 A HA 0.815 5.134 4.320 -0.002 0.000 0.316 108 A C -0.887 176.695 177.584 -0.003 0.000 1.104 108 A CA -0.418 51.609 52.037 -0.015 0.000 0.768 108 A CB 1.725 20.637 19.000 -0.146 0.000 1.213 108 A HN 0.602 nan 8.150 nan 0.000 0.456 109 S N 0.959 116.649 115.700 -0.017 0.000 2.546 109 S HA 0.468 4.937 4.470 -0.002 0.000 0.272 109 S C 0.546 175.156 174.600 0.016 0.000 1.140 109 S CA -0.094 58.118 58.200 0.020 0.000 0.920 109 S CB 1.619 64.836 63.200 0.028 0.000 1.083 109 S HN 0.700 nan 8.310 nan 0.000 0.476 110 S N 1.967 117.682 115.700 0.026 0.000 2.561 110 S HA 0.107 4.576 4.470 -0.002 0.000 0.225 110 S C 0.773 175.397 174.600 0.040 0.000 0.977 110 S CA 0.076 58.291 58.200 0.025 0.000 0.926 110 S CB -0.038 63.171 63.200 0.015 0.000 0.769 110 S HN 0.660 nan 8.310 nan 0.000 0.533 111 S N 1.913 117.646 115.700 0.056 0.000 2.584 111 S HA 0.270 4.739 4.470 -0.002 0.000 0.270 111 S C 0.547 175.175 174.600 0.047 0.000 1.346 111 S CA -0.666 57.573 58.200 0.065 0.000 1.018 111 S CB 0.824 64.079 63.200 0.092 0.000 0.899 111 S HN 0.369 nan 8.310 nan 0.000 0.542 112 V N 1.115 121.056 119.914 0.045 0.000 2.924 112 V HA 0.350 4.469 4.120 -0.002 0.000 0.305 112 V C 1.394 177.505 176.094 0.029 0.000 1.073 112 V CA -0.439 61.879 62.300 0.030 0.000 1.098 112 V CB 0.449 32.286 31.823 0.022 0.000 1.000 112 V HN 0.798 nan 8.190 nan 0.000 0.484 113 K N 3.525 123.935 120.400 0.017 0.000 2.103 113 K HA -0.067 4.252 4.320 -0.002 0.000 0.207 113 K C 2.012 178.641 176.600 0.048 0.000 1.048 113 K CA 2.255 58.555 56.287 0.022 0.000 0.930 113 K CB -1.006 31.495 32.500 0.001 0.000 0.716 113 K HN 1.011 nan 8.250 nan 0.000 0.444 114 A N 0.707 123.545 122.820 0.030 0.000 1.940 114 A HA -0.177 4.142 4.320 -0.002 0.000 0.219 114 A C 1.721 179.378 177.584 0.122 0.000 1.176 114 A CA 2.079 54.146 52.037 0.050 0.000 0.631 114 A CB -0.592 18.412 19.000 0.007 0.000 0.814 114 A HN 0.392 nan 8.150 nan 0.000 0.446 115 D N -0.177 120.273 120.400 0.084 0.000 2.123 115 D HA -0.038 4.601 4.640 -0.002 0.000 0.200 115 D C 1.867 178.123 176.300 -0.074 0.000 0.976 115 D CA 0.887 54.937 54.000 0.084 0.000 0.831 115 D CB -0.297 40.583 40.800 0.133 0.000 0.974 115 D HN 0.512 nan 8.370 nan 0.000 0.469 116 I N 0.420 120.956 120.570 -0.056 0.000 2.163 116 I HA -0.270 3.899 4.170 -0.002 0.000 0.243 116 I C 2.265 178.318 176.117 -0.106 0.000 1.085 116 I CA 0.807 62.030 61.300 -0.128 0.000 1.347 116 I CB -0.296 37.672 38.000 -0.053 0.000 1.044 116 I HN -0.076 nan 8.210 nan 0.000 0.408 117 F N 1.849 121.729 119.950 -0.116 0.000 2.065 117 F HA -0.301 4.225 4.527 -0.002 0.000 0.298 117 F C 2.767 178.508 175.800 -0.098 0.000 1.112 117 F CA 2.004 59.956 58.000 -0.080 0.000 1.212 117 F CB -0.335 38.636 39.000 -0.048 0.000 0.975 117 F HN -0.160 nan 8.300 nan 0.000 0.476 118 R N 0.277 120.762 120.500 -0.026 0.000 2.075 118 R HA -0.104 4.235 4.340 -0.002 0.000 0.232 118 R C 2.412 178.526 176.300 -0.309 0.000 1.126 118 R CA 1.227 57.254 56.100 -0.121 0.000 0.963 118 R CB -0.681 29.683 30.300 0.107 0.000 0.858 118 R HN 0.409 nan 8.270 nan 0.000 0.435 119 A N 1.176 123.624 122.820 -0.620 0.000 1.883 119 A HA -0.163 4.156 4.320 -0.002 0.000 0.217 119 A C 2.185 179.560 177.584 -0.349 0.000 1.186 119 A CA 1.416 52.840 52.037 -1.022 0.000 0.624 119 A CB -0.610 17.282 19.000 -1.845 0.000 0.822 119 A HN 0.342 nan 8.150 nan 0.000 0.444 120 L N -0.841 120.229 121.223 -0.255 0.000 2.027 120 L HA -0.146 4.193 4.340 -0.002 0.000 0.206 120 L C 2.683 179.476 176.870 -0.127 0.000 1.074 120 L CA 1.308 56.108 54.840 -0.068 0.000 0.745 120 L CB -0.701 41.332 42.059 -0.044 0.000 0.898 120 L HN 0.393 nan 8.230 nan 0.000 0.433 121 E N 0.410 120.410 120.200 -0.334 0.000 2.106 121 E HA -0.213 4.136 4.350 -0.002 0.000 0.192 121 E C 1.990 178.490 176.600 -0.167 0.000 0.984 121 E CA 1.038 57.235 56.400 -0.338 0.000 0.806 121 E CB -0.099 29.202 29.700 -0.665 0.000 0.750 121 E HN 0.557 nan 8.360 nan 0.000 0.458 122 E N 0.516 120.638 120.200 -0.130 0.000 2.204 122 E HA -0.079 4.270 4.350 -0.002 0.000 0.195 122 E C 1.056 177.669 176.600 0.021 0.000 0.990 122 E CA 0.511 56.891 56.400 -0.034 0.000 0.821 122 E CB 0.073 29.777 29.700 0.007 0.000 0.750 122 E HN 0.179 nan 8.360 nan 0.000 0.477 123 N N 0.293 119.022 118.700 0.049 0.000 2.234 123 N HA 0.079 4.818 4.740 -0.002 0.000 0.227 123 N C -0.656 174.907 175.510 0.089 0.000 1.151 123 N CA 0.002 53.112 53.050 0.101 0.000 0.865 123 N CB 0.845 39.454 38.487 0.204 0.000 1.066 123 N HN 0.003 nan 8.380 nan 0.000 0.515 124 R N 0.500 121.023 120.500 0.038 0.000 3.525 124 R HA -0.155 4.184 4.340 -0.002 0.000 0.276 124 R C 0.453 176.788 176.300 0.058 0.000 1.116 124 R CA 0.387 56.498 56.100 0.017 0.000 0.745 124 R CB -2.406 27.905 30.300 0.019 0.000 1.185 124 R HN 0.354 nan 8.270 nan 0.000 0.454 125 L N 0.343 121.637 121.223 0.118 0.000 2.556 125 L HA -0.027 4.312 4.340 -0.002 0.000 0.226 125 L C 2.577 179.591 176.870 0.240 0.000 1.089 125 L CA 0.327 55.346 54.840 0.298 0.000 0.864 125 L CB -0.177 42.123 42.059 0.401 0.000 1.067 125 L HN 0.207 nan 8.230 nan 0.000 0.477 126 Q N 0.659 120.519 119.800 0.100 0.000 2.170 126 Q HA -0.124 4.215 4.340 -0.002 0.000 0.203 126 Q C 1.796 177.833 176.000 0.061 0.000 0.976 126 Q CA 1.913 57.798 55.803 0.136 0.000 0.858 126 Q CB -0.784 27.971 28.738 0.029 0.000 0.907 126 Q HN 0.385 nan 8.270 nan 0.000 0.433 127 G N -0.308 108.393 108.800 -0.164 0.000 2.598 127 G HA2 -0.093 3.866 3.960 -0.002 0.000 0.215 127 G HA3 -0.093 3.866 3.960 -0.002 0.000 0.215 127 G C 0.668 175.361 174.900 -0.345 0.000 1.131 127 G CA 0.084 45.021 45.100 -0.272 0.000 0.785 127 G HN 0.285 nan 8.290 nan 0.000 0.539 128 F N -0.243 119.595 119.950 -0.187 0.000 2.512 128 F HA 0.358 4.883 4.527 -0.002 0.000 0.296 128 F C 0.427 175.965 175.800 -0.437 0.000 1.110 128 F CA -0.554 57.202 58.000 -0.406 0.000 1.446 128 F CB -0.053 38.528 39.000 -0.698 0.000 1.092 128 F HN -0.094 nan 8.300 nan 0.000 0.554 129 F N 0.774 120.828 119.950 0.173 0.000 2.415 129 F HA 0.245 4.771 4.527 -0.002 0.000 0.348 129 F C 1.302 177.165 175.800 0.104 0.000 1.119 129 F CA -1.197 56.893 58.000 0.151 0.000 1.069 129 F CB 0.556 39.642 39.000 0.142 0.000 1.124 129 F HN -0.126 nan 8.300 nan 0.000 0.472 130 D N 2.392 122.961 120.400 0.281 0.000 2.149 130 D HA -0.013 4.626 4.640 -0.002 0.000 0.201 130 D C 0.557 176.965 176.300 0.179 0.000 0.972 130 D CA 1.575 55.686 54.000 0.184 0.000 0.835 130 D CB 0.575 41.463 40.800 0.147 0.000 0.966 130 D HN 0.085 nan 8.370 nan 0.000 0.476 131 I N 1.108 121.808 120.570 0.217 0.000 2.619 131 I HA 0.233 4.402 4.170 -0.002 0.000 0.292 131 I C -0.557 175.644 176.117 0.141 0.000 1.100 131 I CA -0.701 60.693 61.300 0.158 0.000 1.043 131 I CB 2.447 40.531 38.000 0.139 0.000 1.239 131 I HN -0.367 nan 8.210 nan 0.000 0.420 132 V N 6.786 126.748 119.914 0.081 0.000 2.531 132 V HA 0.558 4.677 4.120 -0.002 0.000 0.301 132 V C -0.251 175.863 176.094 0.033 0.000 1.034 132 V CA -0.508 61.795 62.300 0.004 0.000 0.865 132 V CB 2.549 34.354 31.823 -0.029 0.000 0.995 132 V HN 0.451 nan 8.190 nan 0.000 0.424 133 L N 3.223 124.467 121.223 0.036 0.000 2.381 133 L HA 0.680 5.019 4.340 -0.002 0.000 0.268 133 L C -0.092 176.832 176.870 0.090 0.000 0.997 133 L CA -0.399 54.502 54.840 0.102 0.000 0.818 133 L CB 2.309 44.480 42.059 0.186 0.000 1.310 133 L HN 0.651 nan 8.230 nan 0.000 0.416 134 S N 0.538 116.309 115.700 0.119 0.000 2.475 134 S HA 0.435 4.904 4.470 -0.002 0.000 0.298 134 S C 1.090 175.821 174.600 0.220 0.000 1.119 134 S CA -0.117 58.145 58.200 0.103 0.000 1.085 134 S CB 1.702 64.930 63.200 0.046 0.000 1.028 134 S HN 0.811 nan 8.310 nan 0.000 0.489 135 G N 2.813 111.712 108.800 0.166 0.000 2.479 135 G HA2 -0.145 3.814 3.960 -0.002 0.000 0.220 135 G HA3 -0.145 3.814 3.960 -0.002 0.000 0.220 135 G C 1.081 176.110 174.900 0.216 0.000 1.115 135 G CA 0.481 45.711 45.100 0.216 0.000 0.757 135 G HN 0.784 nan 8.290 nan 0.000 0.560 136 E N 0.829 121.094 120.200 0.108 0.000 2.347 136 E HA -0.092 4.257 4.350 -0.002 0.000 0.196 136 E C 2.290 178.885 176.600 -0.008 0.000 1.008 136 E CA 0.973 57.400 56.400 0.046 0.000 0.852 136 E CB -0.075 29.636 29.700 0.017 0.000 0.783 136 E HN 0.900 nan 8.360 nan 0.000 0.505 137 E N -0.395 119.758 120.200 -0.079 0.000 2.489 137 E HA 0.018 4.367 4.350 -0.002 0.000 0.193 137 E C -0.162 176.145 176.600 -0.488 0.000 1.057 137 E CA -0.019 56.199 56.400 -0.304 0.000 0.866 137 E CB -0.042 29.401 29.700 -0.428 0.000 0.916 137 E HN -0.007 nan 8.360 nan 0.000 0.500 138 F N 0.331 120.266 119.950 -0.025 0.000 2.508 138 F HA 0.416 4.942 4.527 -0.002 0.000 0.325 138 F C 1.494 177.282 175.800 -0.019 0.000 1.090 138 F CA -0.463 57.522 58.000 -0.024 0.000 0.945 138 F CB 1.865 40.844 39.000 -0.035 0.000 1.156 138 F HN -0.149 nan 8.300 nan 0.000 0.463 139 K N 1.457 121.955 120.400 0.163 0.000 2.097 139 K HA -0.067 4.252 4.320 -0.002 0.000 0.206 139 K C 0.501 177.158 176.600 0.097 0.000 1.049 139 K CA 1.368 57.712 56.287 0.095 0.000 0.933 139 K CB -0.822 31.718 32.500 0.068 0.000 0.717 139 K HN 0.736 nan 8.250 nan 0.000 0.442 140 E N 0.452 120.725 120.200 0.122 0.000 2.343 140 E HA 0.425 4.774 4.350 -0.002 0.000 0.269 140 E C -0.545 176.068 176.600 0.021 0.000 1.047 140 E CA -0.156 56.273 56.400 0.049 0.000 0.874 140 E CB 1.733 31.439 29.700 0.010 0.000 1.033 140 E HN 0.348 nan 8.360 nan 0.000 0.409 141 S N 1.190 116.885 115.700 -0.009 0.000 2.566 141 S HA 0.366 4.835 4.470 -0.002 0.000 0.298 141 S C -0.589 173.984 174.600 -0.046 0.000 1.083 141 S CA -1.135 57.048 58.200 -0.028 0.000 0.978 141 S CB 1.143 64.339 63.200 -0.007 0.000 1.073 141 S HN 0.300 nan 8.310 nan 0.000 0.491 142 K N 2.652 123.019 120.400 -0.056 0.000 2.527 142 K HA 0.054 4.373 4.320 -0.002 0.000 0.278 142 K C -1.615 174.977 176.600 -0.013 0.000 0.981 142 K CA -0.775 55.493 56.287 -0.031 0.000 1.009 142 K CB 0.150 32.644 32.500 -0.011 0.000 0.895 142 K HN 0.353 nan 8.250 nan 0.000 0.493 143 P HA -0.087 nan 4.420 nan 0.000 0.253 143 P C -0.509 176.793 177.300 0.003 0.000 1.260 143 P CA 0.175 63.279 63.100 0.007 0.000 0.800 143 P CB 0.154 31.857 31.700 0.005 0.000 1.162 144 N N 2.681 121.371 118.700 -0.016 0.000 2.454 144 N HA -0.007 4.732 4.740 -0.002 0.000 0.260 144 N C -1.361 174.128 175.510 -0.036 0.000 1.218 144 N CA -0.822 52.214 53.050 -0.024 0.000 0.904 144 N CB 1.016 39.484 38.487 -0.032 0.000 1.065 144 N HN 0.047 nan 8.380 nan 0.000 0.462 145 P HA 0.005 nan 4.420 nan 0.000 0.245 145 P C 0.650 177.915 177.300 -0.060 0.000 1.212 145 P CA 0.327 63.439 63.100 0.020 0.000 0.774 145 P CB 0.493 32.218 31.700 0.041 0.000 0.999 146 E N 1.147 121.262 120.200 -0.141 0.000 2.097 146 E HA -0.194 4.155 4.350 -0.002 0.000 0.196 146 E C 1.883 178.214 176.600 -0.448 0.000 1.000 146 E CA 1.051 57.329 56.400 -0.205 0.000 0.804 146 E CB -1.200 28.404 29.700 -0.161 0.000 0.740 146 E HN 0.213 nan 8.360 nan 0.000 0.454 147 I N -0.636 119.472 120.570 -0.771 0.000 2.208 147 I HA -0.319 3.850 4.170 -0.002 0.000 0.245 147 I C 1.450 177.262 176.117 -0.508 0.000 1.097 147 I CA 1.371 62.056 61.300 -1.025 0.000 1.363 147 I CB -0.053 37.343 38.000 -1.005 0.000 1.051 147 I HN 0.197 nan 8.210 nan 0.000 0.413 148 Y N 0.332 120.516 120.300 -0.193 0.000 2.286 148 Y HA -0.053 4.496 4.550 -0.002 0.000 0.293 148 Y C 2.233 178.101 175.900 -0.053 0.000 1.124 148 Y CA 0.900 58.946 58.100 -0.089 0.000 1.178 148 Y CB -0.546 37.873 38.460 -0.068 0.000 1.010 148 Y HN 0.093 nan 8.280 nan 0.000 0.536 149 L N -0.981 120.290 121.223 0.081 0.000 2.079 149 L HA -0.246 4.093 4.340 -0.002 0.000 0.210 149 L C 2.230 179.138 176.870 0.064 0.000 1.081 149 L CA 1.779 56.654 54.840 0.058 0.000 0.752 149 L CB -0.912 41.167 42.059 0.033 0.000 0.896 149 L HN 0.182 nan 8.230 nan 0.000 0.433 150 T N -0.209 114.377 114.554 0.053 0.000 2.777 150 T HA -0.140 4.209 4.350 -0.002 0.000 0.266 150 T C 2.051 176.823 174.700 0.119 0.000 1.040 150 T CA 1.229 63.404 62.100 0.124 0.000 1.141 150 T CB -0.235 68.794 68.868 0.269 0.000 0.868 150 T HN 0.444 nan 8.240 nan 0.000 0.444 151 A N 1.494 124.377 122.820 0.106 0.000 1.883 151 A HA -0.065 4.254 4.320 -0.002 0.000 0.217 151 A C 2.310 179.962 177.584 0.113 0.000 1.186 151 A CA 1.394 53.506 52.037 0.126 0.000 0.624 151 A CB -0.970 18.129 19.000 0.165 0.000 0.822 151 A HN 0.482 nan 8.150 nan 0.000 0.444 152 L N -0.764 120.521 121.223 0.103 0.000 2.012 152 L HA -0.231 4.108 4.340 -0.002 0.000 0.210 152 L C 2.671 179.582 176.870 0.068 0.000 1.073 152 L CA 2.062 56.948 54.840 0.077 0.000 0.748 152 L CB -0.511 41.585 42.059 0.062 0.000 0.891 152 L HN 0.493 nan 8.230 nan 0.000 0.431 153 K N -0.360 120.082 120.400 0.070 0.000 2.032 153 K HA -0.218 4.101 4.320 -0.002 0.000 0.209 153 K C 2.256 178.894 176.600 0.064 0.000 1.048 153 K CA 1.383 57.707 56.287 0.062 0.000 0.927 153 K CB 0.076 32.615 32.500 0.066 0.000 0.712 153 K HN 0.222 nan 8.250 nan 0.000 0.441 154 Q N 0.422 120.269 119.800 0.077 0.000 2.172 154 Q HA -0.062 4.277 4.340 -0.002 0.000 0.200 154 Q C 2.134 178.178 176.000 0.074 0.000 0.964 154 Q CA 0.976 56.824 55.803 0.075 0.000 0.855 154 Q CB -0.036 28.754 28.738 0.087 0.000 0.918 154 Q HN 0.392 nan 8.270 nan 0.000 0.444 155 L N 0.654 121.925 121.223 0.080 0.000 2.395 155 L HA -0.045 4.294 4.340 -0.002 0.000 0.218 155 L C 0.375 177.281 176.870 0.060 0.000 1.130 155 L CA 0.088 54.974 54.840 0.077 0.000 0.826 155 L CB -0.340 41.771 42.059 0.087 0.000 0.941 155 L HN 0.270 nan 8.230 nan 0.000 0.451 156 N N 0.216 118.948 118.700 0.053 0.000 2.714 156 N HA -0.181 4.558 4.740 -0.002 0.000 0.253 156 N C -1.189 174.343 175.510 0.037 0.000 1.024 156 N CA 0.317 53.392 53.050 0.042 0.000 0.726 156 N CB -0.926 37.583 38.487 0.037 0.000 0.908 156 N HN 0.028 nan 8.380 nan 0.000 0.542 157 V N 1.444 121.381 119.914 0.039 0.000 2.588 157 V HA 0.327 4.446 4.120 -0.002 0.000 0.304 157 V C 0.454 176.564 176.094 0.026 0.000 1.042 157 V CA -0.852 61.466 62.300 0.031 0.000 0.877 157 V CB 1.831 33.674 31.823 0.033 0.000 0.996 157 V HN 0.405 nan 8.190 nan 0.000 0.425 158 Q N 3.915 123.726 119.800 0.019 0.000 2.373 158 Q HA 0.478 4.817 4.340 -0.002 0.000 0.255 158 Q C 1.177 177.183 176.000 0.011 0.000 0.980 158 Q CA 0.249 56.061 55.803 0.015 0.000 0.882 158 Q CB 1.286 30.031 28.738 0.012 0.000 1.249 158 Q HN 0.783 nan 8.270 nan 0.000 0.438 159 A N 2.837 125.662 122.820 0.009 0.000 1.917 159 A HA -0.278 4.041 4.320 -0.002 0.000 0.219 159 A C 2.208 179.789 177.584 -0.005 0.000 1.182 159 A CA 2.223 54.261 52.037 0.000 0.000 0.633 159 A CB -1.145 17.855 19.000 -0.001 0.000 0.819 159 A HN 0.984 nan 8.150 nan 0.000 0.448 160 S N -1.059 114.640 115.700 -0.001 0.000 2.474 160 S HA -0.059 4.410 4.470 -0.002 0.000 0.235 160 S C 1.491 176.090 174.600 -0.001 0.000 0.997 160 S CA 0.926 59.125 58.200 -0.001 0.000 0.949 160 S CB -0.209 62.992 63.200 0.001 0.000 0.766 160 S HN 0.574 nan 8.310 nan 0.000 0.517 161 R N 0.819 121.317 120.500 -0.002 0.000 2.509 161 R HA 0.515 4.854 4.340 -0.002 0.000 0.300 161 R C 0.184 176.478 176.300 -0.009 0.000 0.985 161 R CA 0.391 56.489 56.100 -0.004 0.000 1.092 161 R CB 0.643 30.944 30.300 0.001 0.000 1.237 161 R HN 0.484 nan 8.270 nan 0.000 0.546 162 A N 0.958 123.769 122.820 -0.015 0.000 2.322 162 A HA 0.784 5.103 4.320 -0.002 0.000 0.327 162 A C -0.798 176.758 177.584 -0.047 0.000 1.134 162 A CA -0.516 51.504 52.037 -0.029 0.000 0.831 162 A CB 1.380 20.366 19.000 -0.023 0.000 1.288 162 A HN 0.151 nan 8.150 nan 0.000 0.472 163 L N 1.147 122.322 121.223 -0.081 0.000 2.408 163 L HA 0.535 4.874 4.340 -0.002 0.000 0.268 163 L C -1.200 175.568 176.870 -0.170 0.000 0.986 163 L CA -0.326 54.457 54.840 -0.096 0.000 0.820 163 L CB 2.009 43.996 42.059 -0.119 0.000 1.303 163 L HN 0.625 nan 8.230 nan 0.000 0.411 164 I N 4.076 124.544 120.570 -0.170 0.000 2.404 164 I HA 0.380 4.549 4.170 -0.002 0.000 0.293 164 I C -0.609 175.408 176.117 -0.168 0.000 0.992 164 I CA -0.673 60.474 61.300 -0.254 0.000 1.149 164 I CB 2.091 39.819 38.000 -0.453 0.000 1.315 164 I HN 0.299 nan 8.210 nan 0.000 0.446 165 I N 6.007 126.459 120.570 -0.196 0.000 2.328 165 I HA 0.442 4.611 4.170 -0.002 0.000 0.287 165 I C 0.174 176.330 176.117 0.066 0.000 1.012 165 I CA -0.266 61.001 61.300 -0.054 0.000 1.195 165 I CB 0.841 38.789 38.000 -0.086 0.000 1.350 165 I HN 0.579 nan 8.210 nan 0.000 0.464 166 E N 4.335 124.582 120.200 0.078 0.000 2.428 166 E HA 0.386 4.735 4.350 -0.002 0.000 0.259 166 E C -0.169 176.500 176.600 0.114 0.000 0.930 166 E CA -0.221 56.245 56.400 0.110 0.000 0.823 166 E CB 2.719 32.461 29.700 0.069 0.000 1.403 166 E HN 0.617 nan 8.360 nan 0.000 0.415 167 D N -1.679 118.794 120.400 0.122 0.000 2.618 167 D HA -0.048 4.591 4.640 -0.002 0.000 0.278 167 D C 0.497 176.856 176.300 0.100 0.000 1.203 167 D CA 0.119 54.189 54.000 0.118 0.000 1.073 167 D CB -0.471 40.423 40.800 0.156 0.000 1.632 167 D HN 0.219 nan 8.370 nan 0.000 0.473 168 S N 0.173 115.933 115.700 0.100 0.000 2.603 168 S HA 0.150 4.619 4.470 -0.002 0.000 0.268 168 S C 1.192 175.824 174.600 0.054 0.000 1.317 168 S CA -0.165 58.081 58.200 0.077 0.000 1.012 168 S CB 2.284 65.526 63.200 0.070 0.000 0.926 168 S HN 0.272 nan 8.310 nan 0.000 0.539 169 E N 1.590 121.812 120.200 0.038 0.000 2.085 169 E HA -0.213 4.136 4.350 -0.002 0.000 0.194 169 E C 1.694 178.305 176.600 0.019 0.000 0.994 169 E CA 1.372 57.784 56.400 0.020 0.000 0.801 169 E CB -0.143 29.563 29.700 0.010 0.000 0.743 169 E HN 0.760 nan 8.360 nan 0.000 0.453 170 K N -0.554 119.859 120.400 0.023 0.000 2.155 170 K HA -0.048 4.271 4.320 -0.002 0.000 0.203 170 K C 2.115 178.745 176.600 0.049 0.000 1.052 170 K CA 0.881 57.182 56.287 0.024 0.000 0.948 170 K CB -0.132 32.376 32.500 0.013 0.000 0.728 170 K HN 0.208 nan 8.250 nan 0.000 0.448 171 G N 1.525 110.368 108.800 0.072 0.000 2.404 171 G HA2 -0.217 3.742 3.960 -0.002 0.000 0.215 171 G HA3 -0.217 3.742 3.960 -0.002 0.000 0.215 171 G C 1.503 176.476 174.900 0.122 0.000 1.174 171 G CA 0.576 45.756 45.100 0.133 0.000 0.780 171 G HN 0.110 nan 8.290 nan 0.000 0.537 172 I N 1.540 122.143 120.570 0.054 0.000 2.163 172 I HA -0.225 3.944 4.170 -0.002 0.000 0.243 172 I C 3.298 179.407 176.117 -0.013 0.000 1.085 172 I CA 1.105 62.403 61.300 -0.003 0.000 1.347 172 I CB -0.206 37.783 38.000 -0.019 0.000 1.044 172 I HN 0.243 nan 8.210 nan 0.000 0.408 173 A N 0.639 123.462 122.820 0.007 0.000 1.908 173 A HA -0.188 4.131 4.320 -0.002 0.000 0.218 173 A C 2.541 180.138 177.584 0.021 0.000 1.181 173 A CA 1.935 53.972 52.037 0.001 0.000 0.627 173 A CB -0.873 18.129 19.000 0.003 0.000 0.818 173 A HN 0.448 nan 8.150 nan 0.000 0.445 174 A N -0.515 122.348 122.820 0.071 0.000 1.902 174 A HA 0.119 4.438 4.320 -0.002 0.000 0.217 174 A C 2.419 180.096 177.584 0.154 0.000 1.181 174 A CA 1.970 54.091 52.037 0.140 0.000 0.623 174 A CB -1.380 17.748 19.000 0.213 0.000 0.818 174 A HN 0.720 nan 8.150 nan 0.000 0.443 175 G N -0.658 108.145 108.800 0.005 0.000 2.421 175 G HA2 -0.094 3.865 3.960 -0.002 0.000 0.216 175 G HA3 -0.094 3.865 3.960 -0.002 0.000 0.216 175 G C 1.500 176.306 174.900 -0.157 0.000 1.171 175 G CA 1.218 46.128 45.100 -0.317 0.000 0.775 175 G HN 0.318 nan 8.290 nan 0.000 0.543 176 V N 1.490 121.346 119.914 -0.098 0.000 2.407 176 V HA -0.083 4.036 4.120 -0.002 0.000 0.248 176 V C 3.236 179.305 176.094 -0.043 0.000 1.055 176 V CA 1.870 64.126 62.300 -0.074 0.000 1.049 176 V CB -0.640 31.142 31.823 -0.068 0.000 0.662 176 V HN 0.457 nan 8.190 nan 0.000 0.455 177 A N -0.226 122.582 122.820 -0.020 0.000 2.119 177 A HA 0.152 4.471 4.320 -0.002 0.000 0.217 177 A C 2.176 179.762 177.584 0.003 0.000 1.153 177 A CA 1.271 53.305 52.037 -0.005 0.000 0.692 177 A CB -0.413 18.589 19.000 0.005 0.000 0.799 177 A HN 0.549 nan 8.150 nan 0.000 0.458 178 A N -1.208 121.616 122.820 0.007 0.000 2.238 178 A HA 0.271 4.590 4.320 -0.002 0.000 0.208 178 A C 0.839 178.418 177.584 -0.008 0.000 1.177 178 A CA 1.012 53.059 52.037 0.015 0.000 0.804 178 A CB -0.326 18.705 19.000 0.051 0.000 0.823 178 A HN 0.486 nan 8.150 nan 0.000 0.482 179 D N -1.947 118.440 120.400 -0.023 0.000 2.947 179 D HA -0.126 4.513 4.640 -0.002 0.000 0.224 179 D C -0.554 175.726 176.300 -0.034 0.000 1.132 179 D CA 0.998 54.983 54.000 -0.024 0.000 0.801 179 D CB -1.713 39.080 40.800 -0.012 0.000 1.097 179 D HN 0.212 nan 8.370 nan 0.000 0.431 180 V N 0.650 120.529 119.914 -0.059 0.000 2.581 180 V HA 0.358 4.478 4.120 -0.002 0.000 0.303 180 V C 0.716 176.764 176.094 -0.076 0.000 1.041 180 V CA -0.858 61.399 62.300 -0.072 0.000 0.907 180 V CB 1.844 33.596 31.823 -0.118 0.000 0.994 180 V HN 0.184 nan 8.190 nan 0.000 0.442 181 E N 2.547 122.724 120.200 -0.038 0.000 2.366 181 E HA 0.302 4.651 4.350 -0.002 0.000 0.266 181 E C -1.202 175.397 176.600 -0.003 0.000 1.015 181 E CA -0.134 56.264 56.400 -0.005 0.000 0.906 181 E CB 0.973 30.726 29.700 0.088 0.000 0.979 181 E HN 0.481 nan 8.360 nan 0.000 0.443 182 V N 5.799 125.674 119.914 -0.065 0.000 2.448 182 V HA 0.322 4.441 4.120 -0.002 0.000 0.295 182 V C -0.890 175.146 176.094 -0.097 0.000 1.025 182 V CA -0.683 61.576 62.300 -0.068 0.000 0.859 182 V CB 0.857 32.600 31.823 -0.134 0.000 0.988 182 V HN 0.676 nan 8.190 nan 0.000 0.431 183 W N 2.656 123.895 121.300 -0.101 0.000 2.606 183 W HA 0.785 5.444 4.660 -0.002 0.000 0.332 183 W C 0.069 176.556 176.519 -0.054 0.000 1.052 183 W CA -0.440 56.863 57.345 -0.070 0.000 1.223 183 W CB 1.907 31.325 29.460 -0.070 0.000 1.383 183 W HN 0.639 nan 8.180 nan 0.000 0.524 184 A N 4.172 127.068 122.820 0.127 0.000 2.330 184 A HA 0.664 4.983 4.320 -0.002 0.000 0.327 184 A C -0.640 177.005 177.584 0.101 0.000 1.155 184 A CA -0.757 51.332 52.037 0.087 0.000 0.803 184 A CB 0.527 19.547 19.000 0.034 0.000 1.208 184 A HN 0.525 nan 8.150 nan 0.000 0.477 185 I N 2.330 122.948 120.570 0.080 0.000 2.664 185 I HA 0.025 4.194 4.170 -0.002 0.000 0.284 185 I C 1.230 177.376 176.117 0.049 0.000 1.154 185 I CA 0.501 61.823 61.300 0.036 0.000 1.402 185 I CB -0.211 37.774 38.000 -0.024 0.000 1.395 185 I HN 0.776 nan 8.210 nan 0.000 0.545 186 R N 4.834 125.358 120.500 0.040 0.000 2.484 186 R HA -0.043 4.296 4.340 -0.002 0.000 0.293 186 R C -0.342 175.994 176.300 0.060 0.000 1.023 186 R CA -0.140 55.987 56.100 0.046 0.000 1.037 186 R CB 0.234 30.555 30.300 0.035 0.000 0.951 186 R HN 0.536 nan 8.270 nan 0.000 0.418 187 D N 3.199 123.645 120.400 0.077 0.000 2.380 187 D HA 0.082 4.721 4.640 -0.002 0.000 0.230 187 D C -0.184 176.146 176.300 0.049 0.000 1.154 187 D CA -0.301 53.763 54.000 0.106 0.000 0.859 187 D CB 0.717 41.614 40.800 0.161 0.000 1.045 187 D HN 0.447 nan 8.370 nan 0.000 0.495 188 N N 2.968 121.676 118.700 0.014 0.000 2.270 188 N HA 0.018 4.757 4.740 -0.002 0.000 0.198 188 N C 0.395 175.838 175.510 -0.112 0.000 1.117 188 N CA 0.243 53.273 53.050 -0.032 0.000 0.845 188 N CB 0.630 39.104 38.487 -0.022 0.000 0.980 188 N HN 0.698 nan 8.380 nan 0.000 0.486 189 E N -1.157 118.917 120.200 -0.211 0.000 2.441 189 E HA 0.124 4.473 4.350 -0.002 0.000 0.207 189 E C 0.245 176.495 176.600 -0.584 0.000 0.803 189 E CA 0.046 56.135 56.400 -0.517 0.000 1.240 189 E CB -0.141 29.031 29.700 -0.880 0.000 1.233 189 E HN 0.052 nan 8.360 nan 0.000 0.590 190 F N 1.801 121.772 119.950 0.036 0.000 2.678 190 F HA 0.425 4.951 4.527 -0.002 0.000 0.305 190 F C 1.216 177.033 175.800 0.027 0.000 1.090 190 F CA 0.251 58.271 58.000 0.033 0.000 1.272 190 F CB 1.033 40.067 39.000 0.055 0.000 1.060 190 F HN 0.182 nan 8.300 nan 0.000 0.576 194 Q N 1.048 120.849 119.800 0.001 0.000 2.189 194 Q HA 0.133 4.472 4.340 -0.002 0.000 0.221 194 Q C 1.444 177.418 176.000 -0.044 0.000 0.848 194 Q CA -0.010 55.785 55.803 -0.013 0.000 1.007 194 Q CB 0.693 29.432 28.738 0.001 0.000 1.116 194 Q HN 0.456 nan 8.270 nan 0.000 0.481 195 S N -0.303 115.371 115.700 -0.042 0.000 2.447 195 S HA -0.082 4.387 4.470 -0.002 0.000 0.233 195 S C 1.932 176.484 174.600 -0.080 0.000 1.006 195 S CA 0.776 58.941 58.200 -0.059 0.000 0.957 195 S CB 0.002 63.176 63.200 -0.044 0.000 0.773 195 S HN 0.391 nan 8.310 nan 0.000 0.507 196 A N 1.498 124.273 122.820 -0.074 0.000 2.119 196 A HA 0.624 4.943 4.320 -0.002 0.000 0.216 196 A C 1.339 178.846 177.584 -0.129 0.000 1.152 196 A CA 0.495 52.480 52.037 -0.086 0.000 0.708 196 A CB -0.961 18.001 19.000 -0.063 0.000 0.805 196 A HN 0.808 nan 8.150 nan 0.000 0.460 197 A N -0.313 122.417 122.820 -0.150 0.000 2.466 197 A HA 0.352 4.671 4.320 -0.002 0.000 0.238 197 A C 1.274 178.639 177.584 -0.365 0.000 1.074 197 A CA 0.486 52.383 52.037 -0.233 0.000 0.774 197 A CB 0.238 19.114 19.000 -0.207 0.000 1.015 197 A HN 0.247 nan 8.150 nan 0.000 0.498 198 K N 0.629 120.702 120.400 -0.545 0.000 2.103 198 K HA 0.040 4.359 4.320 -0.002 0.000 0.207 198 K C 0.766 176.752 176.600 -1.023 0.000 1.048 198 K CA 1.882 57.738 56.287 -0.718 0.000 0.930 198 K CB -0.261 31.764 32.500 -0.791 0.000 0.716 198 K HN 1.096 nan 8.250 nan 0.000 0.444 199 G N -1.602 106.369 108.800 -1.381 0.000 2.559 199 G HA2 0.481 4.440 3.960 -0.002 0.000 0.291 199 G HA3 0.481 4.440 3.960 -0.002 0.000 0.291 199 G C -1.838 172.829 174.900 -0.389 0.000 1.424 199 G CA -0.905 43.553 45.100 -1.070 0.000 0.786 199 G HN 0.046 nan 8.290 nan 0.000 0.485 200 L N -0.091 121.126 121.223 -0.010 0.000 2.346 200 L HA 0.664 5.003 4.340 -0.002 0.000 0.274 200 L C -0.586 176.427 176.870 0.238 0.000 1.007 200 L CA -0.851 54.058 54.840 0.114 0.000 0.818 200 L CB 2.042 44.124 42.059 0.037 0.000 1.284 200 L HN 0.268 nan 8.230 nan 0.000 0.424 201 L N 1.681 123.017 121.223 0.188 0.000 2.346 201 L HA 0.382 4.721 4.340 -0.002 0.000 0.276 201 L C 0.416 177.312 176.870 0.043 0.000 1.006 201 L CA -0.660 54.254 54.840 0.123 0.000 0.817 201 L CB 1.962 44.078 42.059 0.095 0.000 1.272 201 L HN 0.547 nan 8.230 nan 0.000 0.421 202 D N 0.536 120.948 120.400 0.020 0.000 2.178 202 D HA -0.052 4.587 4.640 -0.002 0.000 0.202 202 D C 0.768 177.039 176.300 -0.048 0.000 0.974 202 D CA 1.096 55.093 54.000 -0.005 0.000 0.841 202 D CB 0.391 41.190 40.800 -0.001 0.000 0.953 202 D HN 0.608 nan 8.370 nan 0.000 0.478 203 S N -1.579 114.079 115.700 -0.069 0.000 2.643 203 S HA 0.242 4.711 4.470 -0.002 0.000 0.270 203 S C 0.382 174.908 174.600 -0.123 0.000 1.166 203 S CA -0.780 57.338 58.200 -0.136 0.000 0.815 203 S CB 1.170 64.308 63.200 -0.104 0.000 1.139 203 S HN -0.093 nan 8.310 nan 0.000 0.472 204 L N 1.471 122.594 121.223 -0.167 0.000 2.187 204 L HA 0.034 4.373 4.340 -0.002 0.000 0.213 204 L C 2.518 179.349 176.870 -0.065 0.000 1.100 204 L CA 2.312 57.096 54.840 -0.093 0.000 0.765 204 L CB -1.125 40.858 42.059 -0.126 0.000 0.904 204 L HN 0.984 nan 8.230 nan 0.000 0.437 205 T N -0.880 113.627 114.554 -0.079 0.000 2.803 205 T HA -0.179 4.170 4.350 -0.002 0.000 0.269 205 T C 1.376 176.033 174.700 -0.071 0.000 1.052 205 T CA 1.479 63.538 62.100 -0.069 0.000 1.136 205 T CB -0.314 68.518 68.868 -0.060 0.000 0.864 205 T HN 0.425 nan 8.240 nan 0.000 0.467 206 D N 0.834 121.189 120.400 -0.074 0.000 2.264 206 D HA -0.025 4.614 4.640 -0.002 0.000 0.208 206 D C 2.127 178.337 176.300 -0.150 0.000 0.966 206 D CA 0.447 54.389 54.000 -0.096 0.000 0.864 206 D CB -0.153 40.603 40.800 -0.073 0.000 0.933 206 D HN 0.255 nan 8.370 nan 0.000 0.499 207 V N 1.474 121.318 119.914 -0.117 0.000 2.469 207 V HA -0.234 3.885 4.120 -0.002 0.000 0.251 207 V C 2.579 178.582 176.094 -0.151 0.000 1.064 207 V CA 1.074 63.288 62.300 -0.144 0.000 1.066 207 V CB -0.479 31.339 31.823 -0.009 0.000 0.667 207 V HN 0.251 nan 8.190 nan 0.000 0.461 208 L N -0.229 120.930 121.223 -0.106 0.000 2.265 208 L HA -0.159 4.180 4.340 -0.002 0.000 0.215 208 L C 1.975 178.773 176.870 -0.121 0.000 1.117 208 L CA 1.165 55.948 54.840 -0.095 0.000 0.782 208 L CB -0.632 41.383 42.059 -0.074 0.000 0.914 208 L HN 0.353 nan 8.230 nan 0.000 0.441 209 D N -0.061 120.247 120.400 -0.154 0.000 2.363 209 D HA -0.008 4.631 4.640 -0.002 0.000 0.220 209 D C 2.029 178.197 176.300 -0.219 0.000 0.994 209 D CA 0.764 54.665 54.000 -0.164 0.000 0.890 209 D CB 0.248 40.953 40.800 -0.158 0.000 0.906 209 D HN 0.356 nan 8.370 nan 0.000 0.530 210 L N 0.430 121.483 121.223 -0.284 0.000 2.567 210 L HA 0.239 4.578 4.340 -0.002 0.000 0.225 210 L C 1.128 177.879 176.870 -0.200 0.000 1.119 210 L CA 0.121 54.762 54.840 -0.332 0.000 0.871 210 L CB -0.114 41.628 42.059 -0.529 0.000 1.036 210 L HN -0.012 nan 8.230 nan 0.000 0.459 211 I N 0.000 120.482 120.570 -0.146 0.000 2.984 211 I HA 0.000 4.169 4.170 -0.002 0.000 0.288 211 I CA 0.000 61.242 61.300 -0.097 0.000 1.566 211 I CB 0.000 37.951 38.000 -0.082 0.000 1.214 211 I HN 0.000 nan 8.210 nan 0.000 0.494