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 1s5k_1_A DATA FIRST_RESID -7 DATA SEQUENCE GLVPRGSHMD IRQMNKTHLE HWRGLRKQLW PGHPDDAHLA DGEEILQADH DATA SEQUENCE LASFIAMADG VAIGFADASI RHDYVNGCDS SPVVFLEGIF VLPSFRQRGV DATA SEQUENCE AKQLIAAVQR WGTNKGCREM ASDTSPENTI SQKVHQALGF EETERVIFYR DATA SEQUENCE KRC 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 -7 G HA2 0.000 nan 3.960 nan 0.000 0.244 -7 G HA3 0.000 3.959 3.960 -0.001 0.000 0.244 -7 G C 0.000 174.902 174.900 0.003 0.000 0.946 -7 G CA 0.000 45.102 45.100 0.003 0.000 0.502 -6 L N 0.310 121.535 121.223 0.004 0.000 2.341 -6 L HA 0.265 4.604 4.340 -0.001 0.000 0.214 -6 L C 0.451 177.325 176.870 0.006 0.000 1.115 -6 L CA 0.777 55.620 54.840 0.004 0.000 0.820 -6 L CB 0.503 42.565 42.059 0.004 0.000 0.944 -6 L HN 0.034 nan 8.230 nan 0.000 0.452 -5 V N 0.562 120.479 119.914 0.005 0.000 2.380 -5 V HA 0.291 4.410 4.120 -0.001 0.000 0.272 -5 V C -2.145 173.952 176.094 0.005 0.000 1.011 -5 V CA -1.437 60.867 62.300 0.007 0.000 0.826 -5 V CB 0.668 32.496 31.823 0.008 0.000 1.040 -5 V HN 0.046 nan 8.190 nan 0.000 0.441 -4 P HA 0.168 nan 4.420 nan 0.000 0.263 -4 P C -0.062 177.236 177.300 -0.003 0.000 1.175 -4 P CA 0.273 63.370 63.100 -0.004 0.000 0.761 -4 P CB 0.500 32.193 31.700 -0.012 0.000 0.794 -3 R N 1.560 122.057 120.500 -0.005 0.000 2.540 -3 R HA 0.507 4.846 4.340 -0.001 0.000 0.287 -3 R C 0.783 177.078 176.300 -0.008 0.000 0.980 -3 R CA -0.264 55.836 56.100 -0.001 0.000 0.966 -3 R CB 1.224 31.526 30.300 0.004 0.000 1.106 -3 R HN 0.758 nan 8.270 nan 0.000 0.480 -2 G N 1.342 110.142 108.800 -0.000 0.000 2.305 -2 G HA2 -0.299 3.661 3.960 -0.001 0.000 0.287 -2 G HA3 -0.299 3.661 3.960 -0.001 0.000 0.287 -2 G C 0.582 175.453 174.900 -0.048 0.000 1.036 -2 G CA 0.700 45.797 45.100 -0.004 0.000 0.887 -2 G HN 0.623 nan 8.290 nan 0.000 0.505 -1 S N -0.906 114.743 115.700 -0.085 0.000 2.402 -1 S HA -0.018 4.452 4.470 -0.001 0.000 0.229 -1 S C 1.715 176.010 174.600 -0.508 0.000 1.021 -1 S CA 1.433 59.474 58.200 -0.264 0.000 0.974 -1 S CB -0.126 62.922 63.200 -0.254 0.000 0.800 -1 S HN 0.783 nan 8.310 nan 0.000 0.484 0 H N -2.023 117.062 119.070 0.026 0.000 3.207 0 H HA 0.361 4.917 4.556 -0.001 0.000 0.237 0 H C -0.098 175.252 175.328 0.036 0.000 0.959 0 H CA 0.062 56.130 56.048 0.033 0.000 1.091 0 H CB 0.216 30.003 29.762 0.041 0.000 1.447 0 H HN 0.324 nan 8.280 nan 0.000 0.477 1 M N 2.383 122.066 119.600 0.138 0.000 2.125 1 M HA 0.345 4.824 4.480 -0.001 0.000 0.321 1 M C -1.782 174.544 176.300 0.044 0.000 0.983 1 M CA -0.474 54.878 55.300 0.086 0.000 0.934 1 M CB 1.371 34.028 32.600 0.096 0.000 1.542 1 M HN -0.100 nan 8.290 nan 0.000 0.424 2 D N 4.650 125.065 120.400 0.025 0.000 2.757 2 D HA 0.418 5.057 4.640 -0.001 0.000 0.249 2 D C -1.413 174.898 176.300 0.020 0.000 1.168 2 D CA -0.317 53.695 54.000 0.019 0.000 0.870 2 D CB 1.414 42.223 40.800 0.015 0.000 1.411 2 D HN 0.533 nan 8.370 nan 0.000 0.525 3 I N 3.655 124.242 120.570 0.028 0.000 2.325 3 I HA 0.355 4.524 4.170 -0.001 0.000 0.291 3 I C 0.679 176.838 176.117 0.070 0.000 1.019 3 I CA -0.275 61.054 61.300 0.048 0.000 1.302 3 I CB 0.491 38.519 38.000 0.047 0.000 1.401 3 I HN 0.273 nan 8.210 nan 0.000 0.485 4 R N 4.055 124.582 120.500 0.045 0.000 2.740 4 R HA 0.380 4.719 4.340 -0.001 0.000 0.282 4 R C -0.304 175.968 176.300 -0.046 0.000 0.969 4 R CA -0.899 55.208 56.100 0.011 0.000 0.918 4 R CB 2.384 32.657 30.300 -0.044 0.000 1.175 4 R HN 0.552 nan 8.270 nan 0.000 0.464 5 Q N 2.948 122.717 119.800 -0.051 0.000 2.313 5 Q HA 0.110 4.449 4.340 -0.001 0.000 0.266 5 Q C -0.250 175.526 176.000 -0.374 0.000 0.989 5 Q CA -0.031 55.553 55.803 -0.365 0.000 0.890 5 Q CB 1.001 29.572 28.738 -0.277 0.000 1.200 5 Q HN 0.495 nan 8.270 nan 0.000 0.396 6 M N 4.028 123.300 119.600 -0.547 0.000 2.249 6 M HA -0.000 4.479 4.480 -0.001 0.000 0.340 6 M C -0.790 175.427 176.300 -0.138 0.000 1.166 6 M CA 0.447 55.528 55.300 -0.365 0.000 1.115 6 M CB 0.245 32.518 32.600 -0.545 0.000 1.606 6 M HN 0.852 nan 8.290 nan 0.000 0.448 7 N N 2.615 121.418 118.700 0.172 0.000 2.761 7 N HA 0.337 5.076 4.740 -0.001 0.000 0.283 7 N C -0.309 175.144 175.510 -0.095 0.000 1.377 7 N CA -0.780 52.251 53.050 -0.032 0.000 0.791 7 N CB 0.441 38.907 38.487 -0.034 0.000 1.540 7 N HN 0.605 nan 8.380 nan 0.000 0.539 8 K N -1.582 118.743 120.400 -0.126 0.000 2.160 8 K HA -0.202 4.118 4.320 -0.001 0.000 0.206 8 K C 1.207 177.720 176.600 -0.146 0.000 1.047 8 K CA 2.082 58.293 56.287 -0.126 0.000 0.930 8 K CB -0.878 31.563 32.500 -0.099 0.000 0.720 8 K HN 0.740 nan 8.250 nan 0.000 0.450 9 T N -1.396 113.025 114.554 -0.222 0.000 2.962 9 T HA -0.092 4.258 4.350 -0.001 0.000 0.270 9 T C 1.203 175.742 174.700 -0.269 0.000 1.088 9 T CA 1.122 63.066 62.100 -0.260 0.000 1.127 9 T CB -0.442 68.241 68.868 -0.308 0.000 0.883 9 T HN 0.507 nan 8.240 nan 0.000 0.493 10 H N 0.207 119.247 119.070 -0.050 0.000 2.553 10 H HA 0.438 4.994 4.556 -0.000 0.000 0.265 10 H C 1.935 177.247 175.328 -0.026 0.000 0.964 10 H CA -0.034 56.012 56.048 -0.003 0.000 1.156 10 H CB -0.173 29.574 29.762 -0.025 0.000 1.411 10 H HN 0.200 nan 8.280 nan 0.000 0.558 11 L N 0.459 121.686 121.223 0.008 0.000 2.034 11 L HA -0.280 4.059 4.340 -0.001 0.000 0.217 11 L C 2.277 179.218 176.870 0.117 0.000 1.077 11 L CA 1.469 56.344 54.840 0.057 0.000 0.769 11 L CB -0.237 41.820 42.059 -0.004 0.000 0.890 11 L HN 0.296 nan 8.230 nan 0.000 0.435 12 E N -0.889 119.260 120.200 -0.084 0.000 2.047 12 E HA -0.170 4.179 4.350 -0.001 0.000 0.191 12 E C 2.213 178.694 176.600 -0.199 0.000 0.987 12 E CA 1.148 57.435 56.400 -0.188 0.000 0.799 12 E CB -0.163 29.341 29.700 -0.327 0.000 0.752 12 E HN 0.468 nan 8.360 nan 0.000 0.449 13 H N -1.730 117.390 119.070 0.083 0.000 2.389 13 H HA -0.114 4.442 4.556 -0.001 0.000 0.299 13 H C 1.862 177.228 175.328 0.064 0.000 1.081 13 H CA 1.273 57.360 56.048 0.066 0.000 1.345 13 H CB -0.804 29.012 29.762 0.090 0.000 1.393 13 H HN 0.331 nan 8.280 nan 0.000 0.520 14 W N 2.851 124.125 121.300 -0.043 0.000 2.355 14 W HA -0.162 4.498 4.660 -0.001 0.000 0.309 14 W C 2.681 178.987 176.519 -0.354 0.000 1.206 14 W CA 1.598 58.812 57.345 -0.219 0.000 1.284 14 W CB -0.160 29.169 29.460 -0.219 0.000 1.145 14 W HN -0.089 nan 8.180 nan 0.000 0.502 15 R N 0.725 121.070 120.500 -0.258 0.000 2.091 15 R HA -0.138 4.202 4.340 -0.001 0.000 0.238 15 R C 2.288 178.269 176.300 -0.532 0.000 1.136 15 R CA 2.037 57.798 56.100 -0.564 0.000 0.959 15 R CB -1.421 28.764 30.300 -0.193 0.000 0.856 15 R HN 0.418 nan 8.270 nan 0.000 0.437 16 G N 1.006 109.646 108.800 -0.267 0.000 2.442 16 G HA2 -0.223 3.737 3.960 -0.001 0.000 0.219 16 G HA3 -0.223 3.737 3.960 -0.001 0.000 0.219 16 G C 1.607 176.369 174.900 -0.231 0.000 1.141 16 G CA 0.697 45.688 45.100 -0.183 0.000 0.763 16 G HN 0.298 nan 8.290 nan 0.000 0.554 17 L N -0.866 120.207 121.223 -0.251 0.000 2.162 17 L HA 0.169 4.508 4.340 -0.001 0.000 0.205 17 L C 2.848 179.433 176.870 -0.475 0.000 1.086 17 L CA 0.557 55.259 54.840 -0.230 0.000 0.778 17 L CB -0.311 41.814 42.059 0.111 0.000 0.928 17 L HN 0.120 nan 8.230 nan 0.000 0.446 18 R N 0.917 120.987 120.500 -0.715 0.000 2.152 18 R HA -0.150 4.189 4.340 -0.001 0.000 0.232 18 R C 2.135 178.205 176.300 -0.384 0.000 1.117 18 R CA 1.180 56.900 56.100 -0.633 0.000 0.981 18 R CB 0.067 29.692 30.300 -1.124 0.000 0.870 18 R HN 0.281 nan 8.270 nan 0.000 0.451 19 K N -0.146 119.927 120.400 -0.545 0.000 2.209 19 K HA -0.162 4.157 4.320 -0.001 0.000 0.204 19 K C 1.980 178.446 176.600 -0.223 0.000 1.048 19 K CA 1.379 57.477 56.287 -0.314 0.000 0.940 19 K CB 0.045 32.362 32.500 -0.304 0.000 0.729 19 K HN 0.365 nan 8.250 nan 0.000 0.451 20 Q N 0.155 119.711 119.800 -0.407 0.000 2.269 20 Q HA -0.030 4.309 4.340 -0.001 0.000 0.201 20 Q C 1.932 177.615 176.000 -0.528 0.000 0.946 20 Q CA 0.430 55.962 55.803 -0.452 0.000 0.877 20 Q CB 0.068 28.461 28.738 -0.575 0.000 0.963 20 Q HN 0.154 nan 8.270 nan 0.000 0.472 21 L N -0.570 120.249 121.223 -0.672 0.000 2.068 21 L HA 0.004 4.344 4.340 -0.001 0.000 0.204 21 L C 0.123 176.782 176.870 -0.353 0.000 1.076 21 L CA 1.344 55.850 54.840 -0.558 0.000 0.753 21 L CB 0.250 41.867 42.059 -0.738 0.000 0.910 21 L HN 0.191 nan 8.230 nan 0.000 0.439 22 W N 1.305 122.609 121.300 0.006 0.000 2.416 22 W HA 0.401 5.060 4.660 -0.001 0.000 0.294 22 W C -2.292 174.283 176.519 0.093 0.000 0.966 22 W CA -2.557 54.852 57.345 0.106 0.000 1.686 22 W CB -0.350 29.247 29.460 0.229 0.000 1.612 22 W HN 0.083 nan 8.180 nan 0.000 0.420 23 P HA 0.275 nan 4.420 nan 0.000 0.271 23 P C 0.972 178.216 177.300 -0.093 0.000 1.218 23 P CA 1.111 64.235 63.100 0.039 0.000 0.780 23 P CB 1.091 32.796 31.700 0.007 0.000 0.901 24 G N 0.527 109.246 108.800 -0.136 0.000 2.201 24 G HA2 -0.152 3.807 3.960 -0.001 0.000 0.212 24 G HA3 -0.152 3.807 3.960 -0.001 0.000 0.212 24 G C -0.284 174.361 174.900 -0.425 0.000 0.994 24 G CA -0.371 44.551 45.100 -0.296 0.000 0.644 24 G HN 0.669 nan 8.290 nan 0.000 0.508 25 H N 1.402 120.493 119.070 0.036 0.000 2.459 25 H HA 0.526 5.082 4.556 -0.001 0.000 0.332 25 H C -2.272 173.065 175.328 0.015 0.000 1.094 25 H CA -1.816 54.186 56.048 -0.075 0.000 1.224 25 H CB 1.600 31.153 29.762 -0.348 0.000 1.449 25 H HN 0.126 nan 8.280 nan 0.000 0.484 26 P HA -0.072 nan 4.420 nan 0.000 0.269 26 P C 0.342 177.735 177.300 0.155 0.000 1.217 26 P CA -0.158 62.993 63.100 0.086 0.000 0.783 26 P CB 0.877 32.599 31.700 0.037 0.000 0.898 27 D N 0.404 120.883 120.400 0.131 0.000 2.265 27 D HA -0.152 4.487 4.640 -0.001 0.000 0.208 27 D C 1.151 177.518 176.300 0.113 0.000 0.977 27 D CA 1.128 55.212 54.000 0.140 0.000 0.871 27 D CB -0.202 40.630 40.800 0.054 0.000 0.925 27 D HN 0.379 nan 8.370 nan 0.000 0.485 28 D N 0.605 121.043 120.400 0.064 0.000 2.087 28 D HA -0.126 4.514 4.640 -0.001 0.000 0.192 28 D C 2.086 178.394 176.300 0.012 0.000 0.993 28 D CA 1.538 55.557 54.000 0.032 0.000 0.828 28 D CB -0.302 40.505 40.800 0.012 0.000 0.968 28 D HN 0.130 nan 8.370 nan 0.000 0.448 29 A N 0.902 123.701 122.820 -0.035 0.000 1.908 29 A HA -0.224 4.095 4.320 -0.001 0.000 0.218 29 A C 1.988 179.478 177.584 -0.158 0.000 1.181 29 A CA 1.527 53.489 52.037 -0.125 0.000 0.627 29 A CB -0.874 18.010 19.000 -0.193 0.000 0.818 29 A HN 0.368 nan 8.150 nan 0.000 0.445 30 H N -1.234 117.816 119.070 -0.035 0.000 2.389 30 H HA -0.055 4.500 4.556 -0.001 0.000 0.299 30 H C 2.121 177.510 175.328 0.101 0.000 1.081 30 H CA 1.657 57.671 56.048 -0.058 0.000 1.345 30 H CB -0.271 29.393 29.762 -0.163 0.000 1.393 30 H HN 0.435 nan 8.280 nan 0.000 0.520 31 L N 0.510 121.848 121.223 0.193 0.000 2.056 31 L HA -0.099 4.241 4.340 -0.001 0.000 0.207 31 L C 2.706 179.644 176.870 0.113 0.000 1.078 31 L CA 1.298 56.238 54.840 0.166 0.000 0.749 31 L CB -0.392 41.722 42.059 0.092 0.000 0.901 31 L HN 0.172 nan 8.230 nan 0.000 0.433 32 A N -0.624 122.231 122.820 0.059 0.000 1.877 32 A HA -0.249 4.070 4.320 -0.001 0.000 0.216 32 A C 1.944 179.550 177.584 0.037 0.000 1.186 32 A CA 1.991 54.042 52.037 0.024 0.000 0.620 32 A CB -0.798 18.197 19.000 -0.009 0.000 0.822 32 A HN 0.461 nan 8.150 nan 0.000 0.443 33 D N -0.211 120.227 120.400 0.064 0.000 2.116 33 D HA -0.115 4.524 4.640 -0.001 0.000 0.193 33 D C 2.067 178.459 176.300 0.153 0.000 0.998 33 D CA 1.616 55.682 54.000 0.110 0.000 0.836 33 D CB -0.826 40.062 40.800 0.147 0.000 0.951 33 D HN 0.436 nan 8.370 nan 0.000 0.449 34 G N 0.625 109.570 108.800 0.242 0.000 2.421 34 G HA2 -0.276 3.683 3.960 -0.001 0.000 0.216 34 G HA3 -0.276 3.683 3.960 -0.001 0.000 0.216 34 G C 1.528 176.341 174.900 -0.146 0.000 1.171 34 G CA 0.732 45.768 45.100 -0.108 0.000 0.775 34 G HN 0.303 nan 8.290 nan 0.000 0.543 35 E N 0.023 120.195 120.200 -0.047 0.000 2.110 35 E HA -0.118 4.232 4.350 -0.001 0.000 0.193 35 E C 2.337 178.901 176.600 -0.059 0.000 0.988 35 E CA 1.128 57.493 56.400 -0.058 0.000 0.804 35 E CB -0.048 29.637 29.700 -0.026 0.000 0.745 35 E HN 0.449 nan 8.360 nan 0.000 0.458 36 E N 1.135 121.312 120.200 -0.037 0.000 2.051 36 E HA -0.160 4.189 4.350 -0.001 0.000 0.192 36 E C 1.829 178.389 176.600 -0.066 0.000 0.991 36 E CA 1.040 57.422 56.400 -0.029 0.000 0.799 36 E CB -0.193 29.503 29.700 -0.006 0.000 0.748 36 E HN 0.228 nan 8.360 nan 0.000 0.449 37 I N -0.123 120.385 120.570 -0.103 0.000 2.163 37 I HA -0.269 3.901 4.170 -0.001 0.000 0.243 37 I C 1.990 177.996 176.117 -0.185 0.000 1.085 37 I CA 0.596 61.797 61.300 -0.164 0.000 1.347 37 I CB -0.244 37.617 38.000 -0.231 0.000 1.044 37 I HN 0.205 nan 8.210 nan 0.000 0.408 38 L N 0.599 121.704 121.223 -0.196 0.000 2.042 38 L HA -0.242 4.097 4.340 -0.001 0.000 0.210 38 L C 2.607 179.420 176.870 -0.095 0.000 1.076 38 L CA 1.980 56.719 54.840 -0.167 0.000 0.749 38 L CB -1.130 40.828 42.059 -0.168 0.000 0.893 38 L HN 0.475 nan 8.230 nan 0.000 0.432 39 Q N -1.186 118.574 119.800 -0.066 0.000 2.424 39 Q HA 0.185 4.524 4.340 -0.001 0.000 0.204 39 Q C 0.612 176.613 176.000 0.002 0.000 0.933 39 Q CA 0.545 56.332 55.803 -0.027 0.000 0.929 39 Q CB 0.055 28.783 28.738 -0.016 0.000 1.037 39 Q HN 0.345 nan 8.270 nan 0.000 0.511 40 A N 1.179 123.992 122.820 -0.012 0.000 2.301 40 A HA 0.198 4.517 4.320 -0.001 0.000 0.312 40 A C -0.205 177.408 177.584 0.048 0.000 1.182 40 A CA -0.349 51.707 52.037 0.032 0.000 0.826 40 A CB 1.133 20.117 19.000 -0.027 0.000 1.134 40 A HN 0.285 nan 8.150 nan 0.000 0.501 41 D N 0.725 121.219 120.400 0.156 0.000 2.178 41 D HA -0.188 4.451 4.640 -0.001 0.000 0.202 41 D C 1.411 177.870 176.300 0.265 0.000 0.974 41 D CA 1.872 55.985 54.000 0.189 0.000 0.841 41 D CB 0.058 40.958 40.800 0.166 0.000 0.953 41 D HN 0.741 nan 8.370 nan 0.000 0.478 42 H N -0.992 118.204 119.070 0.210 0.000 2.533 42 H HA 0.190 4.745 4.556 -0.001 0.000 0.271 42 H C -0.291 175.306 175.328 0.448 0.000 1.000 42 H CA -0.226 55.985 56.048 0.271 0.000 1.149 42 H CB -0.204 29.692 29.762 0.224 0.000 1.375 42 H HN 0.106 nan 8.280 nan 0.000 0.582 43 L N 1.365 122.572 121.223 -0.027 0.000 2.362 43 L HA 0.741 5.081 4.340 -0.001 0.000 0.271 43 L C -0.458 176.375 176.870 -0.062 0.000 1.002 43 L CA -0.967 53.851 54.840 -0.036 0.000 0.818 43 L CB 1.920 43.802 42.059 -0.295 0.000 1.298 43 L HN 0.431 nan 8.230 nan 0.000 0.420 44 A N 1.678 124.289 122.820 -0.349 0.000 2.594 44 A HA 0.850 5.170 4.320 -0.001 0.000 0.296 44 A C -1.196 175.981 177.584 -0.678 0.000 1.061 44 A CA -0.428 51.171 52.037 -0.730 0.000 0.689 44 A CB 1.536 19.698 19.000 -1.397 0.000 1.280 44 A HN 0.519 nan 8.150 nan 0.000 0.406 45 S N -0.268 114.948 115.700 -0.808 0.000 2.599 45 S HA 0.906 5.375 4.470 -0.001 0.000 0.294 45 S C -1.384 172.607 174.600 -1.014 0.000 1.094 45 S CA -0.241 57.632 58.200 -0.545 0.000 0.931 45 S CB 0.936 63.920 63.200 -0.360 0.000 1.093 45 S HN 0.492 nan 8.310 nan 0.000 0.488 46 F N 1.535 121.447 119.950 -0.063 0.000 2.556 46 F HA 0.574 5.101 4.527 -0.000 0.000 0.314 46 F C -0.357 175.453 175.800 0.017 0.000 1.106 46 F CA -0.851 57.100 58.000 -0.082 0.000 0.911 46 F CB 1.235 40.186 39.000 -0.081 0.000 1.190 46 F HN 0.229 nan 8.300 nan 0.000 0.448 47 I N 2.699 123.283 120.570 0.023 0.000 2.378 47 I HA 0.497 4.667 4.170 -0.001 0.000 0.291 47 I C -0.152 175.975 176.117 0.016 0.000 0.992 47 I CA -0.852 60.455 61.300 0.011 0.000 1.154 47 I CB 1.370 39.219 38.000 -0.251 0.000 1.315 47 I HN 0.648 nan 8.210 nan 0.000 0.448 48 A N 8.339 131.188 122.820 0.048 0.000 2.276 48 A HA 0.709 5.028 4.320 -0.001 0.000 0.300 48 A C -0.174 177.384 177.584 -0.044 0.000 1.235 48 A CA -0.488 51.548 52.037 -0.002 0.000 0.867 48 A CB 0.440 19.428 19.000 -0.021 0.000 1.137 48 A HN 0.597 nan 8.150 nan 0.000 0.527 49 M N 2.535 122.113 119.600 -0.038 0.000 2.167 49 M HA 0.473 4.952 4.480 -0.001 0.000 0.333 49 M C -0.002 176.272 176.300 -0.044 0.000 1.030 49 M CA -0.681 54.594 55.300 -0.041 0.000 0.963 49 M CB 0.923 33.524 32.600 0.002 0.000 1.589 49 M HN 0.725 nan 8.290 nan 0.000 0.431 50 A N 2.987 125.753 122.820 -0.089 0.000 2.256 50 A HA 0.547 4.867 4.320 -0.001 0.000 0.317 50 A C -0.026 177.581 177.584 0.039 0.000 1.318 50 A CA -0.387 51.641 52.037 -0.014 0.000 0.894 50 A CB 0.145 19.100 19.000 -0.075 0.000 1.165 50 A HN 0.888 nan 8.150 nan 0.000 0.525 51 D N 2.142 122.596 120.400 0.091 0.000 2.686 51 D HA -0.210 4.430 4.640 -0.001 0.000 0.235 51 D C 1.186 177.508 176.300 0.037 0.000 1.160 51 D CA 2.417 56.472 54.000 0.092 0.000 0.645 51 D CB -1.180 39.702 40.800 0.138 0.000 1.039 51 D HN 1.833 nan 8.370 nan 0.000 0.423 52 G N -2.173 106.638 108.800 0.018 0.000 2.162 52 G HA2 -0.286 3.674 3.960 -0.001 0.000 0.260 52 G HA3 -0.286 3.674 3.960 -0.001 0.000 0.260 52 G C 0.298 175.182 174.900 -0.027 0.000 0.976 52 G CA 0.334 45.437 45.100 0.006 0.000 0.655 52 G HN 0.641 nan 8.290 nan 0.000 0.533 53 V N 0.615 120.497 119.914 -0.054 0.000 2.540 53 V HA 0.797 4.916 4.120 -0.001 0.000 0.302 53 V C 0.673 176.692 176.094 -0.125 0.000 1.035 53 V CA -0.616 61.615 62.300 -0.114 0.000 0.873 53 V CB 1.682 33.442 31.823 -0.105 0.000 0.992 53 V HN 1.172 nan 8.190 nan 0.000 0.428 54 A N 4.713 127.471 122.820 -0.104 0.000 2.491 54 A HA 0.512 4.831 4.320 -0.001 0.000 0.261 54 A C 0.394 177.928 177.584 -0.082 0.000 1.101 54 A CA 0.172 52.187 52.037 -0.036 0.000 0.772 54 A CB -0.356 18.702 19.000 0.096 0.000 1.043 54 A HN 1.165 nan 8.150 nan 0.000 0.501 55 I N -0.184 120.290 120.570 -0.159 0.000 4.147 55 I HA 0.601 4.770 4.170 -0.001 0.000 0.329 55 I C 0.523 176.574 176.117 -0.111 0.000 1.424 55 I CA -0.088 61.052 61.300 -0.268 0.000 1.127 55 I CB 0.146 37.603 38.000 -0.906 0.000 1.128 55 I HN 0.667 nan 8.210 nan 0.000 0.417 56 G N 0.766 109.588 108.800 0.038 0.000 2.547 56 G HA2 0.593 4.552 3.960 -0.001 0.000 0.291 56 G HA3 0.593 4.552 3.960 -0.001 0.000 0.291 56 G C -1.694 173.359 174.900 0.254 0.000 1.471 56 G CA -0.403 44.756 45.100 0.099 0.000 0.798 56 G HN 0.436 nan 8.290 nan 0.000 0.504 57 F N -1.511 118.519 119.950 0.133 0.000 2.741 57 F HA 0.916 5.442 4.527 -0.001 0.000 0.311 57 F C -0.722 175.187 175.800 0.181 0.000 1.149 57 F CA -1.161 56.946 58.000 0.178 0.000 0.930 57 F CB 1.412 40.593 39.000 0.303 0.000 1.312 57 F HN 1.323 nan 8.300 nan 0.000 0.450 58 A N 1.487 124.496 122.820 0.316 0.000 2.455 58 A HA 0.665 4.984 4.320 -0.001 0.000 0.300 58 A C -2.073 175.796 177.584 0.475 0.000 1.040 58 A CA -0.664 51.489 52.037 0.192 0.000 0.697 58 A CB 1.306 20.388 19.000 0.137 0.000 1.265 58 A HN 0.695 nan 8.150 nan 0.000 0.407 59 D N 1.249 121.950 120.400 0.501 0.000 2.233 59 D HA 0.674 5.313 4.640 -0.001 0.000 0.240 59 D C 0.036 176.548 176.300 0.354 0.000 1.074 59 D CA 0.426 54.713 54.000 0.477 0.000 0.838 59 D CB 1.921 43.105 40.800 0.640 0.000 1.124 59 D HN 0.803 nan 8.370 nan 0.000 0.475 60 A N 1.331 124.297 122.820 0.243 0.000 2.485 60 A HA 0.851 5.170 4.320 -0.001 0.000 0.292 60 A C -0.637 177.156 177.584 0.349 0.000 1.147 60 A CA -0.600 51.625 52.037 0.313 0.000 0.750 60 A CB 1.608 20.805 19.000 0.329 0.000 1.331 60 A HN 0.519 nan 8.150 nan 0.000 0.419 61 S N -0.335 115.697 115.700 0.554 0.000 2.570 61 S HA 0.651 5.120 4.470 -0.001 0.000 0.270 61 S C -1.212 173.711 174.600 0.538 0.000 1.149 61 S CA -0.628 57.909 58.200 0.562 0.000 0.837 61 S CB 1.125 64.555 63.200 0.383 0.000 1.124 61 S HN 0.608 nan 8.310 nan 0.000 0.465 62 I N 2.235 123.052 120.570 0.413 0.000 2.287 62 I HA 0.353 4.523 4.170 -0.001 0.000 0.290 62 I C 0.596 176.803 176.117 0.151 0.000 1.069 62 I CA -0.237 61.148 61.300 0.143 0.000 1.237 62 I CB 0.244 38.251 38.000 0.011 0.000 1.418 62 I HN 0.652 nan 8.210 nan 0.000 0.481 63 R N 5.188 125.736 120.500 0.080 0.000 2.265 63 R HA 0.252 4.591 4.340 -0.001 0.000 0.314 63 R C 0.698 176.897 176.300 -0.168 0.000 1.053 63 R CA -0.419 55.702 56.100 0.034 0.000 0.931 63 R CB 1.357 31.690 30.300 0.056 0.000 1.024 63 R HN 0.501 nan 8.270 nan 0.000 0.457 64 H N 0.148 119.243 119.070 0.042 0.000 2.654 64 H HA 0.073 4.628 4.556 -0.001 0.000 0.264 64 H C -0.149 175.206 175.328 0.045 0.000 0.954 64 H CA 0.197 56.264 56.048 0.032 0.000 1.199 64 H CB 0.735 30.498 29.762 0.000 0.000 1.446 64 H HN 0.540 nan 8.280 nan 0.000 0.516 65 D N 0.685 121.150 120.400 0.109 0.000 2.363 65 D HA -0.076 4.564 4.640 -0.001 0.000 0.240 65 D C 0.231 176.602 176.300 0.119 0.000 1.236 65 D CA -0.057 54.008 54.000 0.107 0.000 0.927 65 D CB 0.574 41.415 40.800 0.069 0.000 1.150 65 D HN 0.098 nan 8.370 nan 0.000 0.458 66 Y N 0.420 120.750 120.300 0.050 0.000 2.597 66 Y HA 0.223 4.772 4.550 -0.001 0.000 0.336 66 Y C -0.607 175.333 175.900 0.066 0.000 1.216 66 Y CA -0.064 58.069 58.100 0.055 0.000 1.463 66 Y CB 0.385 38.877 38.460 0.054 0.000 1.303 66 Y HN -0.034 nan 8.280 nan 0.000 0.576 67 V N 6.764 126.261 119.914 -0.696 0.000 2.407 67 V HA 0.178 4.297 4.120 -0.001 0.000 0.291 67 V C -0.689 174.839 176.094 -0.943 0.000 1.018 67 V CA -1.411 60.552 62.300 -0.562 0.000 0.842 67 V CB 1.290 33.043 31.823 -0.117 0.000 0.996 67 V HN 0.823 nan 8.190 nan 0.000 0.426 68 N N 3.506 121.796 118.700 -0.684 0.000 2.217 68 N HA 0.257 4.996 4.740 -0.001 0.000 0.268 68 N C 1.270 176.716 175.510 -0.107 0.000 1.290 68 N CA 1.624 54.477 53.050 -0.329 0.000 0.831 68 N CB 0.281 38.773 38.487 0.008 0.000 1.057 68 N HN 1.163 nan 8.380 nan 0.000 0.481 69 G N 0.292 109.117 108.800 0.042 0.000 2.179 69 G HA2 -0.287 3.672 3.960 -0.001 0.000 0.260 69 G HA3 -0.287 3.672 3.960 -0.001 0.000 0.260 69 G C -0.008 174.941 174.900 0.082 0.000 0.977 69 G CA 0.221 45.373 45.100 0.088 0.000 0.641 69 G HN 0.691 nan 8.290 nan 0.000 0.533 70 C N 0.428 119.764 119.300 0.059 0.000 2.435 70 C HA 0.665 5.124 4.460 -0.001 0.000 0.333 70 C C 0.961 176.040 174.990 0.149 0.000 1.202 70 C CA -0.445 58.621 59.018 0.079 0.000 1.830 70 C CB 1.646 29.408 27.740 0.036 0.000 2.326 70 C HN 0.397 nan 8.230 nan 0.000 0.507 71 D N 0.406 120.872 120.400 0.110 0.000 2.367 71 D HA 0.043 4.683 4.640 -0.001 0.000 0.207 71 D C 0.900 177.256 176.300 0.094 0.000 1.034 71 D CA 0.591 54.656 54.000 0.109 0.000 0.861 71 D CB 0.387 41.230 40.800 0.072 0.000 0.943 71 D HN 0.679 nan 8.370 nan 0.000 0.515 72 S N -1.007 114.741 115.700 0.079 0.000 2.751 72 S HA 0.693 5.162 4.470 -0.001 0.000 0.310 72 S C -0.434 174.200 174.600 0.057 0.000 1.128 72 S CA -0.671 57.565 58.200 0.060 0.000 0.931 72 S CB 2.996 66.216 63.200 0.034 0.000 1.177 72 S HN -0.108 nan 8.310 nan 0.000 0.530 73 S N 1.327 117.049 115.700 0.037 0.000 2.543 73 S HA 0.678 5.148 4.470 -0.001 0.000 0.271 73 S C -2.980 171.609 174.600 -0.017 0.000 1.148 73 S CA -1.044 57.163 58.200 0.012 0.000 0.914 73 S CB 1.250 64.483 63.200 0.056 0.000 1.096 73 S HN 0.821 nan 8.310 nan 0.000 0.471 74 P HA 0.506 nan 4.420 nan 0.000 0.276 74 P C -1.093 176.133 177.300 -0.123 0.000 1.261 74 P CA -0.482 62.460 63.100 -0.264 0.000 0.800 74 P CB 0.644 31.980 31.700 -0.606 0.000 1.066 75 V N 0.396 120.260 119.914 -0.084 0.000 2.680 75 V HA 0.235 4.354 4.120 -0.001 0.000 0.309 75 V C -0.013 176.125 176.094 0.073 0.000 1.052 75 V CA -0.957 61.354 62.300 0.019 0.000 0.908 75 V CB 2.223 34.098 31.823 0.087 0.000 1.001 75 V HN 0.442 nan 8.190 nan 0.000 0.431 76 V N 5.553 125.522 119.914 0.091 0.000 2.364 76 V HA 0.529 4.648 4.120 -0.001 0.000 0.272 76 V C -0.951 175.285 176.094 0.237 0.000 1.036 76 V CA -0.111 62.292 62.300 0.172 0.000 0.880 76 V CB 0.674 32.580 31.823 0.138 0.000 0.991 76 V HN 0.669 nan 8.190 nan 0.000 0.460 77 F N 6.406 126.480 119.950 0.207 0.000 2.436 77 F HA 0.575 5.101 4.527 -0.001 0.000 0.340 77 F C -0.289 175.653 175.800 0.237 0.000 1.113 77 F CA -0.887 57.231 58.000 0.197 0.000 1.022 77 F CB 1.855 40.946 39.000 0.151 0.000 1.128 77 F HN 0.495 nan 8.300 nan 0.000 0.466 78 L N 6.516 127.625 121.223 -0.189 0.000 2.312 78 L HA 0.263 4.602 4.340 -0.001 0.000 0.287 78 L C 1.007 178.056 176.870 0.298 0.000 1.091 78 L CA 0.354 55.236 54.840 0.071 0.000 0.846 78 L CB 0.103 42.138 42.059 -0.040 0.000 1.219 78 L HN 0.619 nan 8.230 nan 0.000 0.439 79 E N 3.497 124.001 120.200 0.508 0.000 2.274 79 E HA 0.182 4.531 4.350 -0.001 0.000 0.194 79 E C 0.659 177.613 176.600 0.591 0.000 0.996 79 E CA 0.726 57.472 56.400 0.577 0.000 0.840 79 E CB 0.287 30.257 29.700 0.450 0.000 0.772 79 E HN 0.744 nan 8.360 nan 0.000 0.491 80 G N 0.461 109.532 108.800 0.452 0.000 2.556 80 G HA2 0.495 4.455 3.960 -0.001 0.000 0.294 80 G HA3 0.495 4.455 3.960 -0.001 0.000 0.294 80 G C -1.734 173.141 174.900 -0.042 0.000 1.516 80 G CA -0.680 44.573 45.100 0.255 0.000 0.824 80 G HN 0.048 nan 8.290 nan 0.000 0.535 81 I N 0.516 120.915 120.570 -0.286 0.000 2.722 81 I HA 0.829 4.998 4.170 -0.001 0.000 0.292 81 I C -2.154 173.693 176.117 -0.450 0.000 1.267 81 I CA -1.177 59.872 61.300 -0.418 0.000 1.036 81 I CB 2.060 39.920 38.000 -0.233 0.000 1.281 81 I HN 0.640 nan 8.210 nan 0.000 0.423 82 F N 7.278 126.750 119.950 -0.798 0.000 2.608 82 F HA 0.747 5.273 4.527 -0.001 0.000 0.309 82 F C -1.981 173.615 175.800 -0.340 0.000 1.103 82 F CA -0.414 57.260 58.000 -0.543 0.000 0.954 82 F CB 1.818 40.485 39.000 -0.555 0.000 1.267 82 F HN 0.104 nan 8.300 nan 0.000 0.444 83 V N 6.352 125.639 119.914 -1.044 0.000 2.577 83 V HA 0.354 4.474 4.120 -0.001 0.000 0.303 83 V C -0.200 175.349 176.094 -0.908 0.000 1.042 83 V CA -0.991 60.910 62.300 -0.665 0.000 0.872 83 V CB 1.828 33.441 31.823 -0.349 0.000 0.998 83 V HN 0.757 nan 8.190 nan 0.000 0.423 84 L N 6.485 127.455 121.223 -0.421 0.000 2.559 84 L HA 0.015 4.355 4.340 -0.001 0.000 0.282 84 L C -1.142 175.673 176.870 -0.092 0.000 1.232 84 L CA -0.680 54.083 54.840 -0.128 0.000 0.885 84 L CB 0.428 42.569 42.059 0.138 0.000 1.131 84 L HN 0.470 nan 8.230 nan 0.000 0.498 85 P HA -0.248 nan 4.420 nan 0.000 0.216 85 P C 1.607 178.900 177.300 -0.012 0.000 1.157 85 P CA 1.724 64.796 63.100 -0.047 0.000 0.880 85 P CB 0.110 31.811 31.700 0.001 0.000 0.791 86 S N -2.388 113.338 115.700 0.044 0.000 2.537 86 S HA -0.091 4.378 4.470 -0.001 0.000 0.240 86 S C 1.115 175.607 174.600 -0.180 0.000 0.981 86 S CA 0.861 59.038 58.200 -0.038 0.000 0.948 86 S CB -1.215 61.977 63.200 -0.015 0.000 0.759 86 S HN 0.005 nan 8.310 nan 0.000 0.531 87 F N 1.211 121.113 119.950 -0.079 0.000 2.683 87 F HA 0.486 5.013 4.527 -0.001 0.000 0.306 87 F C 1.084 176.824 175.800 -0.099 0.000 1.102 87 F CA -0.937 57.017 58.000 -0.077 0.000 1.244 87 F CB 0.349 39.308 39.000 -0.068 0.000 1.029 87 F HN -0.067 nan 8.300 nan 0.000 0.545 88 R N 0.265 120.765 120.500 -0.001 0.000 2.726 88 R HA 0.214 4.553 4.340 -0.001 0.000 0.272 88 R C 0.458 176.728 176.300 -0.050 0.000 1.097 88 R CA -0.219 55.852 56.100 -0.050 0.000 1.198 88 R CB 0.056 30.300 30.300 -0.092 0.000 1.114 88 R HN 0.234 nan 8.270 nan 0.000 0.550 89 Q N 0.041 119.809 119.800 -0.053 0.000 2.468 89 Q HA -0.254 4.085 4.340 -0.001 0.000 0.289 89 Q C -0.221 175.757 176.000 -0.037 0.000 1.299 89 Q CA 0.851 56.627 55.803 -0.046 0.000 0.838 89 Q CB -0.932 27.777 28.738 -0.049 0.000 1.195 89 Q HN 0.558 nan 8.270 nan 0.000 0.456 90 R N -1.263 119.224 120.500 -0.022 0.000 2.549 90 R HA 0.251 4.591 4.340 -0.001 0.000 0.361 90 R C 1.085 177.386 176.300 0.002 0.000 0.969 90 R CA 0.392 56.487 56.100 -0.007 0.000 1.158 90 R CB 1.135 31.442 30.300 0.012 0.000 1.456 90 R HN 0.383 nan 8.270 nan 0.000 0.540 91 G N 0.662 109.455 108.800 -0.011 0.000 2.176 91 G HA2 -0.304 3.656 3.960 -0.001 0.000 0.253 91 G HA3 -0.304 3.656 3.960 -0.001 0.000 0.253 91 G C 0.845 175.736 174.900 -0.014 0.000 0.979 91 G CA 0.381 45.472 45.100 -0.014 0.000 0.641 91 G HN 0.106 nan 8.290 nan 0.000 0.530 92 V N 0.992 120.902 119.914 -0.008 0.000 2.233 92 V HA -0.088 4.032 4.120 -0.001 0.000 0.247 92 V C 3.284 179.349 176.094 -0.047 0.000 1.050 92 V CA 3.217 65.508 62.300 -0.015 0.000 1.010 92 V CB -1.185 30.634 31.823 -0.007 0.000 0.637 92 V HN 1.034 nan 8.190 nan 0.000 0.444 93 A N -0.450 122.325 122.820 -0.075 0.000 1.940 93 A HA -0.298 4.021 4.320 -0.001 0.000 0.219 93 A C 2.326 179.865 177.584 -0.075 0.000 1.176 93 A CA 2.286 54.263 52.037 -0.100 0.000 0.631 93 A CB -0.564 18.353 19.000 -0.137 0.000 0.814 93 A HN 0.568 nan 8.150 nan 0.000 0.446 94 K N -0.448 119.918 120.400 -0.057 0.000 2.032 94 K HA -0.244 4.075 4.320 -0.001 0.000 0.209 94 K C 2.218 178.791 176.600 -0.045 0.000 1.048 94 K CA 1.947 58.208 56.287 -0.043 0.000 0.927 94 K CB -0.218 32.262 32.500 -0.033 0.000 0.712 94 K HN 0.665 nan 8.250 nan 0.000 0.441 95 Q N 0.206 119.982 119.800 -0.041 0.000 2.123 95 Q HA -0.093 4.246 4.340 -0.001 0.000 0.199 95 Q C 2.262 178.222 176.000 -0.067 0.000 0.966 95 Q CA 1.142 56.918 55.803 -0.044 0.000 0.845 95 Q CB -0.007 28.716 28.738 -0.025 0.000 0.907 95 Q HN 0.328 nan 8.270 nan 0.000 0.439 96 L N 0.262 121.450 121.223 -0.059 0.000 2.046 96 L HA -0.207 4.132 4.340 -0.001 0.000 0.208 96 L C 2.253 179.052 176.870 -0.119 0.000 1.077 96 L CA 1.086 55.887 54.840 -0.065 0.000 0.747 96 L CB -0.290 41.751 42.059 -0.031 0.000 0.896 96 L HN 0.242 nan 8.230 nan 0.000 0.432 97 I N -0.547 119.975 120.570 -0.079 0.000 2.286 97 I HA -0.233 3.936 4.170 -0.001 0.000 0.245 97 I C 2.767 178.834 176.117 -0.084 0.000 1.104 97 I CA 0.980 62.250 61.300 -0.050 0.000 1.397 97 I CB -0.404 37.607 38.000 0.018 0.000 1.072 97 I HN 0.180 nan 8.210 nan 0.000 0.417 98 A N 0.833 123.600 122.820 -0.089 0.000 1.908 98 A HA -0.204 4.115 4.320 -0.001 0.000 0.218 98 A C 2.512 180.008 177.584 -0.148 0.000 1.181 98 A CA 1.964 53.943 52.037 -0.097 0.000 0.627 98 A CB -0.822 18.134 19.000 -0.074 0.000 0.818 98 A HN 0.436 nan 8.150 nan 0.000 0.445 99 A N -0.851 121.830 122.820 -0.230 0.000 1.969 99 A HA 0.071 4.391 4.320 -0.001 0.000 0.218 99 A C 2.202 179.413 177.584 -0.622 0.000 1.169 99 A CA 1.615 53.411 52.037 -0.401 0.000 0.635 99 A CB -0.696 18.007 19.000 -0.496 0.000 0.810 99 A HN 0.353 nan 8.150 nan 0.000 0.445 100 V N -0.217 119.379 119.914 -0.531 0.000 2.379 100 V HA -0.281 3.839 4.120 -0.001 0.000 0.245 100 V C 2.682 178.786 176.094 0.015 0.000 1.044 100 V CA 2.194 64.302 62.300 -0.320 0.000 1.036 100 V CB -0.669 31.116 31.823 -0.063 0.000 0.664 100 V HN 0.761 nan 8.190 nan 0.000 0.453 101 Q N 0.193 119.974 119.800 -0.032 0.000 2.030 101 Q HA -0.298 4.041 4.340 -0.001 0.000 0.204 101 Q C 2.493 178.501 176.000 0.014 0.000 0.986 101 Q CA 2.370 58.171 55.803 -0.004 0.000 0.843 101 Q CB -0.205 28.497 28.738 -0.059 0.000 0.904 101 Q HN 0.561 nan 8.270 nan 0.000 0.420 102 R N -0.619 119.875 120.500 -0.010 0.000 2.083 102 R HA -0.209 4.131 4.340 -0.001 0.000 0.237 102 R C 2.053 178.414 176.300 0.103 0.000 1.137 102 R CA 1.872 57.983 56.100 0.018 0.000 0.951 102 R CB -0.693 29.602 30.300 -0.008 0.000 0.851 102 R HN 0.510 nan 8.270 nan 0.000 0.434 103 W N 0.953 122.211 121.300 -0.072 0.000 2.358 103 W HA -0.045 4.614 4.660 -0.001 0.000 0.303 103 W C 1.845 178.394 176.519 0.049 0.000 1.208 103 W CA 1.951 59.319 57.345 0.038 0.000 1.274 103 W CB -0.739 28.813 29.460 0.153 0.000 1.138 103 W HN 0.210 nan 8.180 nan 0.000 0.515 104 G N -0.211 108.637 108.800 0.080 0.000 2.459 104 G HA2 -0.306 3.653 3.960 -0.001 0.000 0.217 104 G HA3 -0.306 3.653 3.960 -0.001 0.000 0.217 104 G C 1.446 176.248 174.900 -0.164 0.000 1.183 104 G CA 1.824 46.832 45.100 -0.153 0.000 0.776 104 G HN 0.298 nan 8.290 nan 0.000 0.552 105 T N 1.618 116.128 114.554 -0.073 0.000 2.684 105 T HA -0.149 4.200 4.350 -0.001 0.000 0.267 105 T C 2.257 176.910 174.700 -0.078 0.000 1.036 105 T CA 1.417 63.478 62.100 -0.064 0.000 1.148 105 T CB -0.322 68.524 68.868 -0.037 0.000 0.863 105 T HN 0.226 nan 8.240 nan 0.000 0.436 106 N N 1.065 119.721 118.700 -0.073 0.000 2.519 106 N HA -0.024 4.715 4.740 -0.001 0.000 0.186 106 N C 1.177 176.614 175.510 -0.123 0.000 1.062 106 N CA 0.752 53.762 53.050 -0.067 0.000 0.910 106 N CB -0.042 38.432 38.487 -0.020 0.000 0.958 106 N HN 0.438 nan 8.380 nan 0.000 0.445 107 K N -0.580 119.692 120.400 -0.213 0.000 2.440 107 K HA 0.215 4.535 4.320 -0.001 0.000 0.206 107 K C 0.459 176.971 176.600 -0.148 0.000 1.025 107 K CA 0.040 56.186 56.287 -0.234 0.000 1.135 107 K CB 0.670 32.894 32.500 -0.460 0.000 0.856 107 K HN 0.115 nan 8.250 nan 0.000 0.502 108 G N 1.134 109.871 108.800 -0.105 0.000 2.141 108 G HA2 -0.240 3.719 3.960 -0.001 0.000 0.242 108 G HA3 -0.240 3.719 3.960 -0.001 0.000 0.242 108 G C 0.094 174.953 174.900 -0.067 0.000 0.982 108 G CA -0.346 44.715 45.100 -0.065 0.000 0.662 108 G HN 0.335 nan 8.290 nan 0.000 0.527 109 C N 0.077 119.325 119.300 -0.088 0.000 2.347 109 C HA 0.589 5.049 4.460 -0.001 0.000 0.353 109 C C 1.747 176.711 174.990 -0.043 0.000 1.273 109 C CA -0.449 58.529 59.018 -0.067 0.000 1.861 109 C CB 0.921 28.617 27.740 -0.073 0.000 2.420 109 C HN 0.566 nan 8.230 nan 0.000 0.542 110 R N 0.455 120.938 120.500 -0.028 0.000 2.254 110 R HA 0.104 4.444 4.340 -0.001 0.000 0.195 110 R C 0.135 176.423 176.300 -0.020 0.000 0.957 110 R CA 0.713 56.800 56.100 -0.021 0.000 1.024 110 R CB 0.277 30.571 30.300 -0.010 0.000 0.952 110 R HN 0.765 nan 8.270 nan 0.000 0.484 111 E N -0.022 120.171 120.200 -0.012 0.000 2.367 111 E HA 0.337 4.687 4.350 -0.001 0.000 0.273 111 E C -1.405 175.200 176.600 0.008 0.000 0.903 111 E CA -0.704 55.693 56.400 -0.006 0.000 0.764 111 E CB 2.681 32.392 29.700 0.017 0.000 1.252 111 E HN -0.094 nan 8.360 nan 0.000 0.446 112 M N 1.898 121.498 119.600 0.000 0.000 2.456 112 M HA 0.772 5.252 4.480 -0.001 0.000 0.324 112 M C -1.721 174.632 176.300 0.089 0.000 1.124 112 M CA -0.391 54.931 55.300 0.037 0.000 0.959 112 M CB 1.542 34.144 32.600 0.002 0.000 1.692 112 M HN 0.704 nan 8.290 nan 0.000 0.444 113 A N 2.505 125.336 122.820 0.018 0.000 2.532 113 A HA 0.939 5.258 4.320 -0.001 0.000 0.290 113 A C -1.269 175.915 177.584 -0.665 0.000 1.143 113 A CA -0.576 51.411 52.037 -0.083 0.000 0.728 113 A CB 2.086 21.107 19.000 0.035 0.000 1.317 113 A HN 0.812 nan 8.150 nan 0.000 0.414 114 S N -1.063 114.279 115.700 -0.597 0.000 2.643 114 S HA 0.693 5.163 4.470 -0.001 0.000 0.270 114 S C -2.329 172.125 174.600 -0.243 0.000 1.166 114 S CA 0.121 57.913 58.200 -0.679 0.000 0.815 114 S CB 1.634 64.601 63.200 -0.387 0.000 1.139 114 S HN 1.427 nan 8.310 nan 0.000 0.472 115 D N -0.410 119.949 120.400 -0.069 0.000 2.583 115 D HA 0.738 5.377 4.640 -0.001 0.000 0.248 115 D C -0.900 175.357 176.300 -0.072 0.000 1.209 115 D CA -0.332 53.669 54.000 0.001 0.000 0.848 115 D CB 1.576 42.518 40.800 0.237 0.000 1.431 115 D HN 0.507 nan 8.370 nan 0.000 0.436 116 T N -0.946 113.564 114.554 -0.072 0.000 2.830 116 T HA 0.488 4.838 4.350 -0.001 0.000 0.322 116 T C -1.400 173.295 174.700 -0.007 0.000 1.501 116 T CA -0.574 61.497 62.100 -0.049 0.000 1.036 116 T CB 1.151 69.930 68.868 -0.147 0.000 1.379 116 T HN 0.629 nan 8.240 nan 0.000 0.493 117 S N 2.754 118.467 115.700 0.022 0.000 2.564 117 S HA 0.341 4.811 4.470 -0.001 0.000 0.278 117 S C -1.218 173.390 174.600 0.013 0.000 1.333 117 S CA -1.035 57.182 58.200 0.030 0.000 1.048 117 S CB 0.816 64.041 63.200 0.042 0.000 0.900 117 S HN 0.587 nan 8.310 nan 0.000 0.505 118 P HA -0.026 nan 4.420 nan 0.000 0.228 118 P C 0.387 177.693 177.300 0.011 0.000 1.151 118 P CA 0.898 64.004 63.100 0.010 0.000 0.770 118 P CB 0.101 31.810 31.700 0.015 0.000 0.786 119 E N -0.716 119.493 120.200 0.015 0.000 2.299 119 E HA -0.010 4.340 4.350 -0.001 0.000 0.193 119 E C 1.033 177.640 176.600 0.012 0.000 0.998 119 E CA 0.175 56.584 56.400 0.014 0.000 0.851 119 E CB -0.712 28.998 29.700 0.018 0.000 0.795 119 E HN 0.079 nan 8.360 nan 0.000 0.492 120 N N 1.225 119.932 118.700 0.012 0.000 2.819 120 N HA -0.039 4.701 4.740 -0.001 0.000 0.284 120 N C 0.629 176.143 175.510 0.007 0.000 1.196 120 N CA 0.284 53.340 53.050 0.010 0.000 1.114 120 N CB 0.261 38.756 38.487 0.013 0.000 1.437 120 N HN 0.206 nan 8.380 nan 0.000 0.518 121 T N -0.716 113.841 114.554 0.005 0.000 2.821 121 T HA -0.044 4.305 4.350 -0.001 0.000 0.267 121 T C 2.029 176.733 174.700 0.006 0.000 1.046 121 T CA 0.660 62.763 62.100 0.005 0.000 1.139 121 T CB -0.118 68.752 68.868 0.004 0.000 0.871 121 T HN 0.356 nan 8.240 nan 0.000 0.454 122 I N 1.579 122.149 120.570 0.000 0.000 2.226 122 I HA -0.163 4.006 4.170 -0.001 0.000 0.245 122 I C 3.071 179.188 176.117 0.000 0.000 1.100 122 I CA 1.545 62.840 61.300 -0.008 0.000 1.374 122 I CB -0.513 37.474 38.000 -0.022 0.000 1.057 122 I HN 0.398 nan 8.210 nan 0.000 0.413 123 S N 0.264 115.973 115.700 0.016 0.000 2.383 123 S HA -0.228 4.241 4.470 -0.001 0.000 0.227 123 S C 1.969 176.668 174.600 0.166 0.000 1.026 123 S CA 1.374 59.615 58.200 0.067 0.000 0.981 123 S CB -0.136 63.108 63.200 0.072 0.000 0.818 123 S HN 0.440 nan 8.310 nan 0.000 0.472 124 Q N 0.429 120.271 119.800 0.070 0.000 2.084 124 Q HA -0.085 4.254 4.340 -0.001 0.000 0.202 124 Q C 2.265 178.305 176.000 0.066 0.000 0.978 124 Q CA 1.591 57.422 55.803 0.046 0.000 0.844 124 Q CB -0.132 28.609 28.738 0.004 0.000 0.898 124 Q HN 0.543 nan 8.270 nan 0.000 0.426 125 K N -0.124 120.300 120.400 0.040 0.000 2.148 125 K HA -0.073 4.246 4.320 -0.001 0.000 0.204 125 K C 2.043 178.659 176.600 0.027 0.000 1.050 125 K CA 0.928 57.233 56.287 0.029 0.000 0.942 125 K CB 0.036 32.542 32.500 0.010 0.000 0.724 125 K HN 0.009 nan 8.250 nan 0.000 0.446 126 V N 0.927 120.846 119.914 0.009 0.000 2.343 126 V HA -0.247 3.873 4.120 -0.001 0.000 0.247 126 V C 1.798 177.853 176.094 -0.065 0.000 1.051 126 V CA 1.860 64.127 62.300 -0.053 0.000 1.036 126 V CB -0.529 31.215 31.823 -0.131 0.000 0.654 126 V HN 0.303 nan 8.190 nan 0.000 0.451 127 H N -0.418 118.604 119.070 -0.079 0.000 2.387 127 H HA -0.112 4.444 4.556 -0.001 0.000 0.299 127 H C 2.468 177.863 175.328 0.111 0.000 1.090 127 H CA 1.670 57.657 56.048 -0.102 0.000 1.332 127 H CB -0.014 29.565 29.762 -0.305 0.000 1.386 127 H HN 0.435 nan 8.280 nan 0.000 0.516 128 Q N -0.176 119.728 119.800 0.173 0.000 2.083 128 Q HA -0.011 4.329 4.340 -0.001 0.000 0.198 128 Q C 2.540 178.605 176.000 0.108 0.000 0.969 128 Q CA 1.041 56.928 55.803 0.139 0.000 0.838 128 Q CB -0.120 28.669 28.738 0.085 0.000 0.900 128 Q HN 0.495 nan 8.270 nan 0.000 0.436 129 A N 0.780 123.644 122.820 0.072 0.000 2.125 129 A HA -0.068 4.252 4.320 -0.001 0.000 0.219 129 A C 1.748 179.363 177.584 0.051 0.000 1.156 129 A CA 0.801 52.864 52.037 0.044 0.000 0.671 129 A CB -0.311 18.700 19.000 0.018 0.000 0.794 129 A HN 0.260 nan 8.150 nan 0.000 0.459 130 L N -1.357 119.927 121.223 0.102 0.000 2.685 130 L HA 0.278 4.617 4.340 -0.001 0.000 0.233 130 L C 1.453 178.361 176.870 0.064 0.000 1.173 130 L CA 0.441 55.340 54.840 0.098 0.000 0.961 130 L CB -0.034 42.118 42.059 0.155 0.000 1.217 130 L HN 0.530 nan 8.230 nan 0.000 0.478 131 G N -0.399 108.444 108.800 0.072 0.000 2.157 131 G HA2 -0.291 3.669 3.960 -0.001 0.000 0.248 131 G HA3 -0.291 3.669 3.960 -0.001 0.000 0.248 131 G C 0.051 174.936 174.900 -0.025 0.000 0.979 131 G CA -0.430 44.663 45.100 -0.011 0.000 0.650 131 G HN 0.180 nan 8.290 nan 0.000 0.529 132 F N 1.314 121.276 119.950 0.020 0.000 2.375 132 F HA 0.598 5.124 4.527 -0.001 0.000 0.333 132 F C 0.812 176.630 175.800 0.032 0.000 1.104 132 F CA -0.401 57.620 58.000 0.036 0.000 1.149 132 F CB 0.966 40.021 39.000 0.092 0.000 1.190 132 F HN -0.059 nan 8.300 nan 0.000 0.533 133 E N 1.261 121.596 120.200 0.224 0.000 2.195 133 E HA 0.134 4.483 4.350 -0.001 0.000 0.271 133 E C -0.919 175.751 176.600 0.117 0.000 0.923 133 E CA -0.794 55.685 56.400 0.132 0.000 0.790 133 E CB 1.965 31.712 29.700 0.079 0.000 1.155 133 E HN 0.580 nan 8.360 nan 0.000 0.402 134 E N 1.279 121.524 120.200 0.075 0.000 2.366 134 E HA 0.007 4.357 4.350 -0.001 0.000 0.266 134 E C 0.539 177.169 176.600 0.050 0.000 1.015 134 E CA 0.200 56.627 56.400 0.044 0.000 0.906 134 E CB 0.605 30.320 29.700 0.026 0.000 0.979 134 E HN 0.573 nan 8.360 nan 0.000 0.443 135 T N 1.119 115.704 114.554 0.052 0.000 3.004 135 T HA 0.036 4.385 4.350 -0.001 0.000 0.243 135 T C 0.312 175.044 174.700 0.052 0.000 1.020 135 T CA 0.254 62.389 62.100 0.058 0.000 1.145 135 T CB -0.016 68.894 68.868 0.071 0.000 0.876 135 T HN 0.646 nan 8.240 nan 0.000 0.449 136 E N -0.145 120.085 120.200 0.049 0.000 2.401 136 E HA 0.492 4.841 4.350 -0.001 0.000 0.280 136 E C -1.660 174.963 176.600 0.039 0.000 1.039 136 E CA -1.280 55.147 56.400 0.045 0.000 0.814 136 E CB 1.411 31.144 29.700 0.055 0.000 1.275 136 E HN 0.089 nan 8.360 nan 0.000 0.448 137 R N 0.809 121.327 120.500 0.029 0.000 2.514 137 R HA 0.683 5.022 4.340 -0.001 0.000 0.301 137 R C -0.351 175.956 176.300 0.012 0.000 0.962 137 R CA -0.864 55.252 56.100 0.027 0.000 0.882 137 R CB 2.058 32.370 30.300 0.020 0.000 1.143 137 R HN 0.537 nan 8.270 nan 0.000 0.452 138 V N -0.565 119.352 119.914 0.006 0.000 3.159 138 V HA 0.630 4.749 4.120 -0.001 0.000 0.308 138 V C -0.544 175.500 176.094 -0.084 0.000 1.190 138 V CA -1.130 61.127 62.300 -0.072 0.000 1.037 138 V CB 2.274 33.965 31.823 -0.219 0.000 1.060 138 V HN 0.633 nan 8.190 nan 0.000 0.437 139 I N 2.016 122.492 120.570 -0.156 0.000 2.354 139 I HA 0.494 4.663 4.170 -0.001 0.000 0.292 139 I C -0.885 174.984 176.117 -0.413 0.000 0.989 139 I CA -0.180 60.997 61.300 -0.205 0.000 1.188 139 I CB 1.500 39.381 38.000 -0.197 0.000 1.342 139 I HN 0.519 nan 8.210 nan 0.000 0.457 140 F N 5.250 125.032 119.950 -0.280 0.000 2.379 140 F HA 0.473 5.000 4.527 -0.001 0.000 0.332 140 F C -0.265 175.264 175.800 -0.452 0.000 1.096 140 F CA -0.032 57.836 58.000 -0.221 0.000 1.105 140 F CB 0.964 39.904 39.000 -0.101 0.000 1.189 140 F HN 0.232 nan 8.300 nan 0.000 0.515 141 Y N 1.126 121.530 120.300 0.174 0.000 2.536 141 Y HA 0.646 5.195 4.550 -0.001 0.000 0.347 141 Y C -0.318 175.653 175.900 0.118 0.000 1.000 141 Y CA -1.234 56.932 58.100 0.110 0.000 1.051 141 Y CB 2.154 40.642 38.460 0.047 0.000 1.259 141 Y HN 0.474 nan 8.280 nan 0.000 0.468 142 R N 2.374 123.025 120.500 0.251 0.000 2.698 142 R HA 0.696 5.035 4.340 -0.001 0.000 0.275 142 R C -2.097 174.276 176.300 0.123 0.000 1.001 142 R CA -0.937 55.256 56.100 0.156 0.000 0.896 142 R CB 2.294 32.657 30.300 0.104 0.000 1.218 142 R HN 0.766 nan 8.270 nan 0.000 0.462 143 K N 2.992 123.444 120.400 0.086 0.000 2.525 143 K HA 0.295 4.615 4.320 -0.001 0.000 0.254 143 K C -1.293 175.333 176.600 0.043 0.000 0.934 143 K CA -0.851 55.471 56.287 0.059 0.000 0.802 143 K CB 2.121 34.650 32.500 0.049 0.000 1.295 143 K HN 0.704 nan 8.250 nan 0.000 0.433 144 R N 2.627 123.146 120.500 0.033 0.000 2.594 144 R HA 0.289 4.628 4.340 -0.001 0.000 0.272 144 R C -0.365 175.947 176.300 0.020 0.000 1.074 144 R CA -0.068 56.046 56.100 0.024 0.000 1.105 144 R CB 0.346 30.657 30.300 0.018 0.000 1.008 144 R HN 0.835 nan 8.270 nan 0.000 0.472 145 C N 0.000 119.310 119.300 0.017 0.000 2.653 145 C HA 0.000 4.459 4.460 -0.001 0.000 0.325 145 C CA 0.000 59.026 59.018 0.014 0.000 1.963 145 C CB 0.000 27.749 27.740 0.016 0.000 2.134 145 C HN 0.000 nan 8.230 nan 0.000 0.568