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 1j8d_1_B DATA FIRST_RESID 2 DATA SEQUENCE QQKLENIKFV ITDVDGVLTD GQLHYDANGE AIKSFHVRDG LGIKXLXDAD DATA SEQUENCE IQVAVLSGRD SPILRRRIAD LGIKLFFLGK LEKETACFDL XKQAGVTAEQ DATA SEQUENCE TAYIGDDSVD LPAFAACGTS FAVADAPIYV KNAVDHVLST HGGKGAFREX DATA SEQUENCE SDXILQAQGK SSVFDTAQGF LKSVKSXGQ 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 2 Q HA 0.000 nan 4.340 nan 0.000 0.214 2 Q C 0.000 176.000 176.000 0.000 0.000 1.003 2 Q CA 0.000 55.795 55.803 -0.014 0.000 1.022 2 Q CB 0.000 28.730 28.738 -0.014 0.000 1.108 3 Q N 1.245 121.043 119.800 -0.004 0.000 2.061 3 Q HA 0.006 4.346 4.340 -0.000 0.000 0.204 3 Q C 1.487 177.496 176.000 0.014 0.000 0.984 3 Q CA 2.078 57.885 55.803 0.006 0.000 0.846 3 Q CB 0.046 28.785 28.738 0.002 0.000 0.902 3 Q HN 0.263 nan 8.270 nan 0.000 0.421 4 K N -0.281 120.122 120.400 0.005 0.000 1.991 4 K HA -0.163 4.157 4.320 -0.000 0.000 0.212 4 K C 2.077 178.703 176.600 0.043 0.000 1.049 4 K CA 1.552 57.848 56.287 0.016 0.000 0.932 4 K CB -0.419 32.072 32.500 -0.015 0.000 0.717 4 K HN 0.211 nan 8.250 nan 0.000 0.441 5 L N 1.046 122.296 121.223 0.045 0.000 2.013 5 L HA -0.248 4.091 4.340 -0.000 0.000 0.212 5 L C 2.189 179.099 176.870 0.067 0.000 1.073 5 L CA 1.516 56.401 54.840 0.075 0.000 0.753 5 L CB -0.558 41.542 42.059 0.069 0.000 0.890 5 L HN 0.289 nan 8.230 nan 0.000 0.432 6 E N -0.105 120.124 120.200 0.049 0.000 2.265 6 E HA -0.161 4.189 4.350 -0.000 0.000 0.196 6 E C 1.375 178.007 176.600 0.053 0.000 0.996 6 E CA 0.704 57.133 56.400 0.047 0.000 0.832 6 E CB -0.069 29.652 29.700 0.034 0.000 0.756 6 E HN 0.525 nan 8.360 nan 0.000 0.491 7 N N 0.307 119.042 118.700 0.058 0.000 2.236 7 N HA 0.090 4.829 4.740 -0.000 0.000 0.196 7 N C 0.068 175.629 175.510 0.086 0.000 1.114 7 N CA 0.092 53.180 53.050 0.064 0.000 0.859 7 N CB 0.730 39.252 38.487 0.057 0.000 0.982 7 N HN 0.118 nan 8.380 nan 0.000 0.493 8 I N 1.546 122.174 120.570 0.096 0.000 2.587 8 I HA -0.044 4.126 4.170 -0.000 0.000 0.284 8 I C 1.245 177.439 176.117 0.128 0.000 1.134 8 I CA 0.673 62.045 61.300 0.122 0.000 1.410 8 I CB 0.587 38.659 38.000 0.120 0.000 1.392 8 I HN -0.193 nan 8.210 nan 0.000 0.545 9 K N 5.718 126.217 120.400 0.165 0.000 2.438 9 K HA 0.234 4.554 4.320 -0.000 0.000 0.206 9 K C -0.735 176.034 176.600 0.282 0.000 1.081 9 K CA -0.088 56.301 56.287 0.170 0.000 1.053 9 K CB 0.932 33.507 32.500 0.124 0.000 0.908 9 K HN 0.389 nan 8.250 nan 0.000 0.556 10 F N 0.946 120.945 119.950 0.082 0.000 2.605 10 F HA 0.308 4.835 4.527 -0.000 0.000 0.320 10 F C -1.638 174.228 175.800 0.110 0.000 1.159 10 F CA -1.098 56.958 58.000 0.094 0.000 0.999 10 F CB 1.354 40.409 39.000 0.093 0.000 1.258 10 F HN -0.397 nan 8.300 nan 0.000 0.464 11 V N 7.242 127.003 119.914 -0.254 0.000 2.448 11 V HA 0.515 4.635 4.120 -0.000 0.000 0.295 11 V C -0.171 175.632 176.094 -0.485 0.000 1.025 11 V CA -0.636 61.503 62.300 -0.269 0.000 0.859 11 V CB 1.747 33.518 31.823 -0.087 0.000 0.988 11 V HN 0.604 nan 8.190 nan 0.000 0.431 12 I N 3.708 124.060 120.570 -0.364 0.000 2.378 12 I HA 0.481 4.651 4.170 -0.000 0.000 0.291 12 I C 0.050 176.014 176.117 -0.254 0.000 0.992 12 I CA -0.111 61.039 61.300 -0.250 0.000 1.154 12 I CB 2.066 40.080 38.000 0.024 0.000 1.315 12 I HN 0.590 nan 8.210 nan 0.000 0.448 13 T N 3.822 118.277 114.554 -0.165 0.000 2.841 13 T HA 0.265 4.615 4.350 -0.000 0.000 0.283 13 T C -0.660 173.936 174.700 -0.174 0.000 1.000 13 T CA -0.540 61.429 62.100 -0.218 0.000 0.977 13 T CB 1.471 70.422 68.868 0.138 0.000 0.979 13 T HN 0.636 nan 8.240 nan 0.000 0.446 14 D N 2.366 122.616 120.400 -0.250 0.000 2.377 14 D HA 0.361 5.001 4.640 -0.000 0.000 0.245 14 D C 0.949 177.266 176.300 0.029 0.000 1.196 14 D CA -0.323 53.664 54.000 -0.021 0.000 0.962 14 D CB 0.962 41.782 40.800 0.034 0.000 1.127 14 D HN 0.225 nan 8.370 nan 0.000 0.471 15 V N 0.330 120.286 119.914 0.071 0.000 2.695 15 V HA 0.052 4.172 4.120 -0.000 0.000 0.230 15 V C 0.148 176.285 176.094 0.073 0.000 1.110 15 V CA 0.479 62.838 62.300 0.098 0.000 1.159 15 V CB -0.329 31.570 31.823 0.127 0.000 0.875 15 V HN 0.590 nan 8.190 nan 0.000 0.502 16 D N 1.129 121.560 120.400 0.051 0.000 2.349 16 D HA 0.370 5.010 4.640 -0.000 0.000 0.266 16 D C 1.002 177.317 176.300 0.025 0.000 1.293 16 D CA 1.407 55.418 54.000 0.018 0.000 0.926 16 D CB 0.714 41.524 40.800 0.016 0.000 1.090 16 D HN 0.622 nan 8.370 nan 0.000 0.502 17 G N 1.036 109.845 108.800 0.014 0.000 2.253 17 G HA2 -0.280 3.680 3.960 -0.000 0.000 0.209 17 G HA3 -0.280 3.680 3.960 -0.000 0.000 0.209 17 G C 0.844 175.763 174.900 0.032 0.000 0.997 17 G CA 0.160 45.273 45.100 0.021 0.000 0.640 17 G HN 0.457 nan 8.290 nan 0.000 0.496 18 V N 0.759 120.699 119.914 0.045 0.000 2.939 18 V HA 0.362 4.481 4.120 -0.000 0.000 0.228 18 V C 2.436 178.580 176.094 0.082 0.000 1.162 18 V CA 1.101 63.436 62.300 0.059 0.000 1.222 18 V CB -0.436 31.421 31.823 0.056 0.000 1.053 18 V HN 0.204 nan 8.190 nan 0.000 0.504 19 L N 1.063 122.348 121.223 0.103 0.000 2.465 19 L HA 0.072 4.412 4.340 -0.000 0.000 0.224 19 L C 1.105 178.026 176.870 0.086 0.000 1.145 19 L CA 1.250 56.181 54.840 0.152 0.000 0.834 19 L CB -0.473 41.751 42.059 0.275 0.000 0.944 19 L HN 0.647 nan 8.230 nan 0.000 0.451 20 T N -5.279 109.278 114.554 0.006 0.000 2.838 20 T HA 0.194 4.544 4.350 -0.000 0.000 0.292 20 T C 0.149 174.844 174.700 -0.009 0.000 1.113 20 T CA -0.556 61.506 62.100 -0.064 0.000 1.008 20 T CB 1.890 70.652 68.868 -0.176 0.000 1.259 20 T HN 0.080 nan 8.240 nan 0.000 0.520 21 D N -1.025 119.372 120.400 -0.005 0.000 2.325 21 D HA 0.243 4.883 4.640 -0.000 0.000 0.234 21 D C 1.564 177.861 176.300 -0.005 0.000 1.122 21 D CA 0.462 54.475 54.000 0.021 0.000 0.850 21 D CB -0.726 40.102 40.800 0.046 0.000 0.921 21 D HN 1.334 nan 8.370 nan 0.000 0.513 22 G N 0.026 108.807 108.800 -0.031 0.000 2.205 22 G HA2 -0.331 3.629 3.960 -0.000 0.000 0.261 22 G HA3 -0.331 3.629 3.960 -0.000 0.000 0.261 22 G C 0.211 175.063 174.900 -0.080 0.000 0.980 22 G CA 0.103 45.180 45.100 -0.038 0.000 0.632 22 G HN 0.487 nan 8.290 nan 0.000 0.533 23 Q N -0.073 119.648 119.800 -0.131 0.000 2.311 23 Q HA 0.511 4.851 4.340 -0.000 0.000 0.272 23 Q C 0.166 175.925 176.000 -0.401 0.000 1.012 23 Q CA 0.199 55.844 55.803 -0.264 0.000 0.891 23 Q CB 0.668 29.206 28.738 -0.334 0.000 1.201 23 Q HN 0.458 nan 8.270 nan 0.000 0.391 24 L N 4.504 125.559 121.223 -0.281 0.000 2.295 24 L HA 0.277 4.616 4.340 -0.000 0.000 0.281 24 L C -0.372 176.432 176.870 -0.110 0.000 1.018 24 L CA -0.671 54.085 54.840 -0.141 0.000 0.841 24 L CB 0.595 42.737 42.059 0.139 0.000 1.218 24 L HN 0.507 nan 8.230 nan 0.000 0.424 25 H N 3.633 122.738 119.070 0.058 0.000 3.004 25 H HA 0.168 4.724 4.556 -0.000 0.000 0.267 25 H C -0.731 174.631 175.328 0.058 0.000 1.165 25 H CA -0.196 55.889 56.048 0.061 0.000 1.450 25 H CB 0.144 29.903 29.762 -0.006 0.000 1.488 25 H HN 0.346 nan 8.280 nan 0.000 0.478 26 Y N 1.596 121.931 120.300 0.057 0.000 2.299 26 Y HA 0.066 4.616 4.550 -0.000 0.000 0.326 26 Y C 0.935 176.857 175.900 0.037 0.000 1.164 26 Y CA 0.102 58.222 58.100 0.034 0.000 1.234 26 Y CB 0.931 39.398 38.460 0.012 0.000 1.219 26 Y HN 0.552 nan 8.280 nan 0.000 0.497 27 D N 0.317 120.791 120.400 0.124 0.000 2.487 27 D HA 0.486 5.126 4.640 -0.000 0.000 0.262 27 D C 0.494 176.867 176.300 0.122 0.000 1.130 27 D CA -0.115 53.933 54.000 0.081 0.000 1.038 27 D CB 1.561 42.372 40.800 0.018 0.000 1.142 27 D HN 0.551 nan 8.370 nan 0.000 0.575 28 A N 0.358 123.226 122.820 0.081 0.000 2.209 28 A HA -0.054 4.266 4.320 -0.000 0.000 0.212 28 A C 1.175 178.810 177.584 0.084 0.000 1.158 28 A CA 0.822 52.908 52.037 0.082 0.000 0.742 28 A CB -0.286 18.744 19.000 0.050 0.000 0.790 28 A HN 0.443 nan 8.150 nan 0.000 0.472 29 N N -0.424 118.313 118.700 0.062 0.000 2.203 29 N HA 0.304 5.044 4.740 -0.000 0.000 0.207 29 N C 0.776 176.288 175.510 0.003 0.000 1.130 29 N CA 0.976 54.047 53.050 0.036 0.000 0.861 29 N CB 0.906 39.400 38.487 0.011 0.000 1.005 29 N HN 0.562 nan 8.380 nan 0.000 0.507 30 G N 1.030 109.827 108.800 -0.006 0.000 2.428 30 G HA2 -0.186 3.774 3.960 -0.000 0.000 0.202 30 G HA3 -0.186 3.774 3.960 -0.000 0.000 0.202 30 G C -1.124 173.431 174.900 -0.575 0.000 1.247 30 G CA -0.899 44.000 45.100 -0.336 0.000 1.020 30 G HN 0.206 nan 8.290 nan 0.000 0.529 31 E N 0.676 120.463 120.200 -0.688 0.000 2.585 31 E HA 0.323 4.673 4.350 -0.000 0.000 0.252 31 E C 1.148 177.638 176.600 -0.184 0.000 0.981 31 E CA 0.515 56.657 56.400 -0.429 0.000 0.943 31 E CB 1.000 30.525 29.700 -0.291 0.000 0.923 31 E HN 0.971 nan 8.360 nan 0.000 0.486 32 A N 5.029 127.793 122.820 -0.094 0.000 2.035 32 A HA 0.147 4.467 4.320 -0.000 0.000 0.208 32 A C 0.625 178.203 177.584 -0.010 0.000 1.206 32 A CA 0.397 52.416 52.037 -0.031 0.000 0.773 32 A CB 0.710 19.712 19.000 0.002 0.000 0.878 32 A HN 0.462 nan 8.150 nan 0.000 0.469 33 I N -0.119 120.463 120.570 0.020 0.000 2.769 33 I HA 0.404 4.574 4.170 -0.000 0.000 0.298 33 I C -1.162 174.991 176.117 0.060 0.000 1.128 33 I CA -0.385 60.921 61.300 0.010 0.000 1.031 33 I CB 2.072 40.022 38.000 -0.085 0.000 1.235 33 I HN 0.084 nan 8.210 nan 0.000 0.423 34 K N 3.195 123.589 120.400 -0.010 0.000 2.507 34 K HA 0.504 4.824 4.320 -0.000 0.000 0.251 34 K C -1.000 175.422 176.600 -0.297 0.000 0.943 34 K CA -0.508 55.685 56.287 -0.156 0.000 0.794 34 K CB 2.519 34.896 32.500 -0.205 0.000 1.188 34 K HN 0.482 nan 8.250 nan 0.000 0.428 35 S N 2.803 118.289 115.700 -0.355 0.000 2.442 35 S HA 0.545 5.014 4.470 -0.000 0.000 0.297 35 S C -0.815 173.489 174.600 -0.493 0.000 1.131 35 S CA -0.592 57.440 58.200 -0.279 0.000 1.092 35 S CB 0.223 63.348 63.200 -0.125 0.000 0.998 35 S HN 0.314 nan 8.310 nan 0.000 0.478 36 F N 0.981 120.929 119.950 -0.004 0.000 2.520 36 F HA 0.341 4.868 4.527 -0.000 0.000 0.322 36 F C 0.378 176.187 175.800 0.015 0.000 1.103 36 F CA -0.989 57.014 58.000 0.004 0.000 0.926 36 F CB 1.265 40.246 39.000 -0.032 0.000 1.154 36 F HN 0.592 nan 8.300 nan 0.000 0.453 37 H N 1.581 120.731 119.070 0.133 0.000 2.722 37 H HA 0.169 4.724 4.556 -0.000 0.000 0.328 37 H C 0.900 176.260 175.328 0.054 0.000 1.067 37 H CA -0.048 56.041 56.048 0.068 0.000 1.447 37 H CB 1.645 31.435 29.762 0.046 0.000 1.469 37 H HN 0.609 nan 8.280 nan 0.000 0.544 38 V N 5.583 125.527 119.914 0.049 0.000 2.469 38 V HA -0.221 3.899 4.120 -0.000 0.000 0.251 38 V C 1.910 178.122 176.094 0.197 0.000 1.064 38 V CA 2.046 64.402 62.300 0.094 0.000 1.066 38 V CB -0.331 31.485 31.823 -0.011 0.000 0.667 38 V HN 0.825 nan 8.190 nan 0.000 0.461 39 R N -0.556 120.197 120.500 0.421 0.000 2.153 39 R HA -0.047 4.293 4.340 -0.000 0.000 0.218 39 R C 1.947 178.304 176.300 0.095 0.000 1.072 39 R CA 1.276 57.486 56.100 0.184 0.000 0.990 39 R CB -0.327 30.022 30.300 0.081 0.000 0.889 39 R HN 0.514 nan 8.270 nan 0.000 0.452 40 D N 0.271 120.738 120.400 0.112 0.000 2.117 40 D HA -0.073 4.567 4.640 -0.000 0.000 0.198 40 D C 1.958 178.234 176.300 -0.039 0.000 0.982 40 D CA 1.453 55.486 54.000 0.055 0.000 0.828 40 D CB -0.453 40.379 40.800 0.054 0.000 0.967 40 D HN 0.302 nan 8.370 nan 0.000 0.464 41 G N 1.351 110.145 108.800 -0.009 0.000 2.553 41 G HA2 -0.274 3.686 3.960 -0.000 0.000 0.218 41 G HA3 -0.274 3.686 3.960 -0.000 0.000 0.218 41 G C 1.622 176.508 174.900 -0.023 0.000 1.195 41 G CA 0.818 45.882 45.100 -0.060 0.000 0.779 41 G HN 0.258 nan 8.290 nan 0.000 0.577 42 L N 1.577 122.827 121.223 0.046 0.000 2.083 42 L HA 0.135 4.475 4.340 -0.000 0.000 0.209 42 L C 2.855 179.785 176.870 0.100 0.000 1.083 42 L CA 2.193 57.087 54.840 0.090 0.000 0.752 42 L CB -0.875 41.262 42.059 0.129 0.000 0.899 42 L HN 0.195 nan 8.230 nan 0.000 0.433 43 G N -0.469 108.388 108.800 0.096 0.000 2.432 43 G HA2 -0.233 3.727 3.960 -0.000 0.000 0.219 43 G HA3 -0.233 3.727 3.960 -0.000 0.000 0.219 43 G C 1.616 176.635 174.900 0.197 0.000 1.135 43 G CA 1.074 46.270 45.100 0.160 0.000 0.767 43 G HN 0.469 nan 8.290 nan 0.000 0.550 44 I N 0.142 120.736 120.570 0.039 0.000 2.202 44 I HA -0.046 4.124 4.170 -0.000 0.000 0.242 44 I C 1.379 177.517 176.117 0.034 0.000 1.091 44 I CA 0.598 61.872 61.300 -0.042 0.000 1.368 44 I CB -0.188 37.617 38.000 -0.325 0.000 1.058 44 I HN -0.001 nan 8.210 nan 0.000 0.410 50 A N 1.233 124.084 122.820 0.053 0.000 2.577 50 A HA 0.348 4.667 4.320 -0.000 0.000 0.280 50 A C 0.217 177.835 177.584 0.057 0.000 1.331 50 A CA 0.482 52.550 52.037 0.052 0.000 0.935 50 A CB -0.167 18.873 19.000 0.066 0.000 1.082 50 A HN 0.172 nan 8.150 nan 0.000 0.525 51 D N -0.542 119.891 120.400 0.055 0.000 2.772 51 D HA -0.158 4.482 4.640 -0.000 0.000 0.233 51 D C -0.365 175.985 176.300 0.084 0.000 1.143 51 D CA 1.186 55.221 54.000 0.059 0.000 0.700 51 D CB -1.170 39.657 40.800 0.046 0.000 1.076 51 D HN 0.600 nan 8.370 nan 0.000 0.430 52 I N 1.086 121.718 120.570 0.104 0.000 2.411 52 I HA 0.113 4.283 4.170 -0.000 0.000 0.284 52 I C 0.796 177.020 176.117 0.178 0.000 1.012 52 I CA -0.667 60.718 61.300 0.142 0.000 1.119 52 I CB 1.325 39.401 38.000 0.128 0.000 1.261 52 I HN -0.234 nan 8.210 nan 0.000 0.448 53 Q N 4.114 124.068 119.800 0.256 0.000 2.421 53 Q HA 0.397 4.737 4.340 -0.000 0.000 0.255 53 Q C -0.800 175.409 176.000 0.348 0.000 1.013 53 Q CA -0.149 55.852 55.803 0.330 0.000 0.895 53 Q CB 1.798 30.770 28.738 0.389 0.000 1.271 53 Q HN 0.407 nan 8.270 nan 0.000 0.460 54 V N 1.015 121.073 119.914 0.242 0.000 2.588 54 V HA 0.762 4.882 4.120 -0.000 0.000 0.304 54 V C -0.659 175.502 176.094 0.112 0.000 1.042 54 V CA -0.649 61.713 62.300 0.103 0.000 0.877 54 V CB 1.557 33.428 31.823 0.079 0.000 0.996 54 V HN 0.870 nan 8.190 nan 0.000 0.425 55 A N 4.060 126.864 122.820 -0.028 0.000 2.430 55 A HA 0.981 5.301 4.320 -0.000 0.000 0.300 55 A C -1.236 176.375 177.584 0.046 0.000 1.124 55 A CA -0.684 51.407 52.037 0.089 0.000 0.766 55 A CB 2.183 21.312 19.000 0.216 0.000 1.328 55 A HN 0.664 nan 8.150 nan 0.000 0.424 56 V N 1.207 121.205 119.914 0.139 0.000 2.588 56 V HA 0.526 4.646 4.120 -0.000 0.000 0.304 56 V C -0.753 175.475 176.094 0.223 0.000 1.042 56 V CA -0.385 61.984 62.300 0.115 0.000 0.877 56 V CB 1.595 33.436 31.823 0.030 0.000 0.996 56 V HN 0.752 nan 8.190 nan 0.000 0.425 57 L N 3.818 125.170 121.223 0.216 0.000 2.372 57 L HA 0.690 5.029 4.340 -0.000 0.000 0.273 57 L C -0.479 176.522 176.870 0.218 0.000 0.989 57 L CA 0.069 55.082 54.840 0.289 0.000 0.841 57 L CB 1.856 44.137 42.059 0.370 0.000 1.225 57 L HN 0.758 nan 8.230 nan 0.000 0.414 58 S N 1.739 117.554 115.700 0.192 0.000 2.526 58 S HA 0.543 5.013 4.470 -0.000 0.000 0.293 58 S C 0.910 175.586 174.600 0.127 0.000 1.092 58 S CA 0.051 58.335 58.200 0.139 0.000 0.980 58 S CB 1.903 65.167 63.200 0.107 0.000 1.048 58 S HN 0.768 nan 8.310 nan 0.000 0.483 59 G N 3.033 111.893 108.800 0.099 0.000 2.443 59 G HA2 0.065 4.025 3.960 -0.000 0.000 0.219 59 G HA3 0.065 4.025 3.960 -0.000 0.000 0.219 59 G C 0.584 175.529 174.900 0.075 0.000 1.131 59 G CA 0.392 45.540 45.100 0.080 0.000 0.775 59 G HN 0.647 nan 8.290 nan 0.000 0.547 60 R N -0.606 119.937 120.500 0.072 0.000 2.782 60 R HA 0.544 4.884 4.340 -0.000 0.000 0.258 60 R C -1.612 174.726 176.300 0.064 0.000 1.055 60 R CA -0.763 55.373 56.100 0.060 0.000 1.065 60 R CB 1.352 31.678 30.300 0.043 0.000 1.172 60 R HN 0.036 nan 8.270 nan 0.000 0.510 61 D N 0.315 120.746 120.400 0.050 0.000 2.896 61 D HA 0.360 5.000 4.640 -0.000 0.000 0.241 61 D C -1.537 174.776 176.300 0.021 0.000 1.188 61 D CA -0.259 53.770 54.000 0.049 0.000 0.879 61 D CB 1.801 42.645 40.800 0.072 0.000 1.553 61 D HN 0.555 nan 8.370 nan 0.000 0.515 62 S N 2.229 117.933 115.700 0.006 0.000 2.565 62 S HA 0.583 5.053 4.470 -0.000 0.000 0.269 62 S C -2.495 172.097 174.600 -0.015 0.000 1.153 62 S CA -0.916 57.279 58.200 -0.008 0.000 0.835 62 S CB 2.328 65.516 63.200 -0.019 0.000 1.122 62 S HN 0.260 nan 8.310 nan 0.000 0.462 63 P HA 0.145 nan 4.420 nan 0.000 0.229 63 P C 1.379 178.667 177.300 -0.020 0.000 1.160 63 P CA 0.449 63.536 63.100 -0.021 0.000 0.777 63 P CB -0.130 31.561 31.700 -0.015 0.000 0.814 64 I N -0.417 120.153 120.570 0.001 0.000 2.202 64 I HA -0.188 3.982 4.170 -0.000 0.000 0.242 64 I C 2.677 178.832 176.117 0.063 0.000 1.091 64 I CA 1.009 62.333 61.300 0.040 0.000 1.368 64 I CB -0.705 37.333 38.000 0.064 0.000 1.058 64 I HN -0.102 nan 8.210 nan 0.000 0.410 65 L N 1.004 122.265 121.223 0.064 0.000 2.017 65 L HA -0.223 4.117 4.340 -0.000 0.000 0.208 65 L C 2.880 179.654 176.870 -0.161 0.000 1.073 65 L CA 1.675 56.537 54.840 0.037 0.000 0.745 65 L CB -0.317 41.764 42.059 0.036 0.000 0.894 65 L HN 0.212 nan 8.230 nan 0.000 0.432 66 R N -0.746 119.655 120.500 -0.165 0.000 2.127 66 R HA -0.231 4.109 4.340 -0.000 0.000 0.238 66 R C 2.288 178.460 176.300 -0.214 0.000 1.134 66 R CA 1.409 57.359 56.100 -0.249 0.000 0.975 66 R CB -0.279 29.921 30.300 -0.168 0.000 0.865 66 R HN 0.231 nan 8.270 nan 0.000 0.447 67 R N 0.778 121.189 120.500 -0.148 0.000 2.090 67 R HA -0.082 4.258 4.340 -0.000 0.000 0.228 67 R C 2.112 178.295 176.300 -0.195 0.000 1.110 67 R CA 1.345 57.367 56.100 -0.130 0.000 0.973 67 R CB -0.183 30.073 30.300 -0.074 0.000 0.869 67 R HN -0.085 nan 8.270 nan 0.000 0.440 68 R N 0.496 120.821 120.500 -0.291 0.000 2.081 68 R HA 0.038 4.378 4.340 -0.000 0.000 0.235 68 R C 1.992 178.044 176.300 -0.414 0.000 1.131 68 R CA 1.724 57.535 56.100 -0.482 0.000 0.960 68 R CB -0.731 28.916 30.300 -1.088 0.000 0.856 68 R HN 0.353 nan 8.270 nan 0.000 0.436 69 I N 0.231 120.564 120.570 -0.394 0.000 2.127 69 I HA -0.289 3.880 4.170 -0.000 0.000 0.241 69 I C 2.255 178.227 176.117 -0.242 0.000 1.075 69 I CA 1.623 62.711 61.300 -0.354 0.000 1.334 69 I CB -0.422 37.276 38.000 -0.503 0.000 1.040 69 I HN 0.313 nan 8.210 nan 0.000 0.405 70 A N 0.077 122.774 122.820 -0.205 0.000 1.933 70 A HA -0.230 4.090 4.320 -0.000 0.000 0.218 70 A C 1.941 179.460 177.584 -0.109 0.000 1.175 70 A CA 1.928 53.893 52.037 -0.120 0.000 0.628 70 A CB -0.561 18.384 19.000 -0.091 0.000 0.814 70 A HN 0.356 nan 8.150 nan 0.000 0.444 71 D N 0.015 120.333 120.400 -0.136 0.000 2.178 71 D HA -0.093 4.547 4.640 -0.000 0.000 0.201 71 D C 1.686 177.919 176.300 -0.112 0.000 0.980 71 D CA 0.977 54.908 54.000 -0.115 0.000 0.842 71 D CB -0.214 40.508 40.800 -0.130 0.000 0.948 71 D HN 0.469 nan 8.370 nan 0.000 0.472 72 L N -0.642 120.492 121.223 -0.149 0.000 2.554 72 L HA 0.140 4.480 4.340 -0.000 0.000 0.226 72 L C 1.397 178.215 176.870 -0.086 0.000 1.137 72 L CA 0.397 55.157 54.840 -0.134 0.000 0.863 72 L CB -0.092 41.849 42.059 -0.198 0.000 0.985 72 L HN 0.086 nan 8.230 nan 0.000 0.451 73 G N 1.080 109.838 108.800 -0.071 0.000 2.160 73 G HA2 -0.280 3.680 3.960 -0.000 0.000 0.244 73 G HA3 -0.280 3.680 3.960 -0.000 0.000 0.244 73 G C 0.178 175.076 174.900 -0.004 0.000 1.022 73 G CA -0.201 44.880 45.100 -0.031 0.000 0.741 73 G HN 0.287 nan 8.290 nan 0.000 0.508 74 I N -0.340 120.222 120.570 -0.014 0.000 2.441 74 I HA 0.253 4.423 4.170 -0.000 0.000 0.287 74 I C 1.373 177.576 176.117 0.144 0.000 1.049 74 I CA -0.025 61.303 61.300 0.048 0.000 1.381 74 I CB 1.291 39.293 38.000 0.002 0.000 1.409 74 I HN 0.088 nan 8.210 nan 0.000 0.523 75 K N 4.577 125.076 120.400 0.164 0.000 2.399 75 K HA 0.245 4.565 4.320 -0.000 0.000 0.196 75 K C -0.577 176.055 176.600 0.054 0.000 1.117 75 K CA 0.044 56.420 56.287 0.149 0.000 0.965 75 K CB 0.428 32.959 32.500 0.052 0.000 0.983 75 K HN 0.273 nan 8.250 nan 0.000 0.531 76 L N 2.171 123.450 121.223 0.092 0.000 2.272 76 L HA 0.418 4.758 4.340 -0.000 0.000 0.289 76 L C -0.604 176.294 176.870 0.046 0.000 1.032 76 L CA -0.312 54.491 54.840 -0.062 0.000 0.810 76 L CB 0.234 42.357 42.059 0.106 0.000 1.205 76 L HN 0.074 nan 8.230 nan 0.000 0.422 77 F N 1.404 121.190 119.950 -0.274 0.000 2.799 77 F HA 0.700 5.227 4.527 -0.000 0.000 0.316 77 F C -1.804 173.689 175.800 -0.512 0.000 1.155 77 F CA -1.744 56.125 58.000 -0.218 0.000 0.916 77 F CB 1.106 40.045 39.000 -0.100 0.000 1.294 77 F HN 0.098 nan 8.300 nan 0.000 0.447 78 F N 2.442 122.578 119.950 0.310 0.000 2.653 78 F HA 0.671 5.198 4.527 -0.000 0.000 0.327 78 F C -1.020 174.928 175.800 0.246 0.000 1.195 78 F CA -0.654 57.469 58.000 0.204 0.000 0.993 78 F CB 1.970 41.036 39.000 0.110 0.000 1.259 78 F HN 0.442 nan 8.300 nan 0.000 0.478 79 L N 1.922 123.390 121.223 0.409 0.000 2.322 79 L HA 0.769 5.109 4.340 -0.000 0.000 0.269 79 L C 1.027 178.015 176.870 0.197 0.000 1.012 79 L CA -0.849 54.148 54.840 0.262 0.000 0.815 79 L CB 1.716 43.898 42.059 0.206 0.000 1.295 79 L HN 0.862 nan 8.230 nan 0.000 0.438 80 G N 0.640 109.524 108.800 0.140 0.000 2.168 80 G HA2 -0.271 3.689 3.960 -0.000 0.000 0.263 80 G HA3 -0.271 3.689 3.960 -0.000 0.000 0.263 80 G C 0.245 175.204 174.900 0.097 0.000 0.977 80 G CA 0.030 45.193 45.100 0.105 0.000 0.659 80 G HN 0.547 nan 8.290 nan 0.000 0.533 81 K N 0.099 120.569 120.400 0.118 0.000 2.262 81 K HA 0.545 4.865 4.320 -0.000 0.000 0.282 81 K C 1.274 177.909 176.600 0.058 0.000 1.066 81 K CA -0.593 55.743 56.287 0.082 0.000 0.901 81 K CB 0.898 33.452 32.500 0.090 0.000 1.089 81 K HN 0.178 nan 8.250 nan 0.000 0.476 82 L N 1.278 122.521 121.223 0.033 0.000 2.416 82 L HA 0.050 4.389 4.340 -0.000 0.000 0.216 82 L C 0.965 177.831 176.870 -0.006 0.000 1.098 82 L CA 0.470 55.322 54.840 0.019 0.000 0.840 82 L CB 0.265 42.335 42.059 0.018 0.000 0.981 82 L HN 0.561 nan 8.230 nan 0.000 0.462 83 E N 1.594 121.786 120.200 -0.014 0.000 2.044 83 E HA 0.074 4.424 4.350 -0.000 0.000 0.282 83 E C -0.020 176.549 176.600 -0.052 0.000 1.031 83 E CA 0.086 56.465 56.400 -0.034 0.000 0.824 83 E CB 0.995 30.675 29.700 -0.033 0.000 1.076 83 E HN 0.234 nan 8.360 nan 0.000 0.395 84 K N 3.198 123.552 120.400 -0.077 0.000 2.353 84 K HA 0.045 4.365 4.320 -0.000 0.000 0.195 84 K C 1.411 177.924 176.600 -0.145 0.000 1.031 84 K CA -0.099 56.124 56.287 -0.107 0.000 1.079 84 K CB 0.740 33.147 32.500 -0.155 0.000 0.857 84 K HN 0.459 nan 8.250 nan 0.000 0.535 85 E N 1.516 121.651 120.200 -0.107 0.000 2.007 85 E HA -0.172 4.178 4.350 -0.000 0.000 0.194 85 E C 1.323 177.947 176.600 0.040 0.000 0.999 85 E CA 1.953 58.313 56.400 -0.066 0.000 0.811 85 E CB 0.073 29.794 29.700 0.036 0.000 0.762 85 E HN 0.114 nan 8.360 nan 0.000 0.450 86 T N 1.136 115.741 114.554 0.084 0.000 2.665 86 T HA -0.214 4.135 4.350 -0.000 0.000 0.268 86 T C 1.961 176.672 174.700 0.017 0.000 1.035 86 T CA 1.605 63.774 62.100 0.115 0.000 1.151 86 T CB -0.573 68.291 68.868 -0.007 0.000 0.862 86 T HN 0.383 nan 8.240 nan 0.000 0.438 87 A N 0.858 123.600 122.820 -0.129 0.000 1.892 87 A HA -0.195 4.125 4.320 -0.000 0.000 0.218 87 A C 2.775 180.376 177.584 0.028 0.000 1.188 87 A CA 1.867 53.764 52.037 -0.233 0.000 0.631 87 A CB -1.526 17.370 19.000 -0.174 0.000 0.822 87 A HN 0.647 nan 8.150 nan 0.000 0.447 88 C N -1.901 117.387 119.300 -0.021 0.000 2.413 88 C HA -0.130 4.330 4.460 -0.000 0.000 0.276 88 C C 2.445 177.435 174.990 0.001 0.000 1.236 88 C CA 1.082 60.080 59.018 -0.033 0.000 1.735 88 C CB -1.768 25.798 27.740 -0.290 0.000 2.031 88 C HN 0.625 nan 8.230 nan 0.000 0.474 89 F N 1.396 121.389 119.950 0.073 0.000 2.126 89 F HA -0.137 4.390 4.527 -0.000 0.000 0.299 89 F C 2.230 178.080 175.800 0.082 0.000 1.096 89 F CA 1.793 59.834 58.000 0.068 0.000 1.255 89 F CB -0.849 38.163 39.000 0.020 0.000 0.997 89 F HN 0.299 nan 8.300 nan 0.000 0.479 90 D N 0.411 120.957 120.400 0.243 0.000 2.097 90 D HA -0.097 4.543 4.640 -0.000 0.000 0.195 90 D C 1.450 177.925 176.300 0.292 0.000 0.989 90 D CA 0.745 54.871 54.000 0.210 0.000 0.827 90 D CB -0.509 40.344 40.800 0.088 0.000 0.966 90 D HN 0.143 nan 8.370 nan 0.000 0.456 94 Q N 0.402 120.183 119.800 -0.032 0.000 2.167 94 Q HA 0.034 4.374 4.340 -0.000 0.000 0.202 94 Q C 1.665 177.563 176.000 -0.169 0.000 0.970 94 Q CA 1.545 57.306 55.803 -0.070 0.000 0.855 94 Q CB 0.121 28.838 28.738 -0.035 0.000 0.911 94 Q HN 0.411 nan 8.270 nan 0.000 0.438 95 A N 0.167 122.780 122.820 -0.346 0.000 2.178 95 A HA 0.302 4.621 4.320 -0.000 0.000 0.211 95 A C 1.376 178.794 177.584 -0.277 0.000 1.157 95 A CA 0.652 52.403 52.037 -0.478 0.000 0.780 95 A CB -0.135 18.107 19.000 -1.263 0.000 0.828 95 A HN 0.405 nan 8.150 nan 0.000 0.476 96 G N -0.673 108.017 108.800 -0.182 0.000 2.256 96 G HA2 0.015 3.975 3.960 -0.000 0.000 0.272 96 G HA3 0.015 3.975 3.960 -0.000 0.000 0.272 96 G C 0.131 174.986 174.900 -0.075 0.000 1.076 96 G CA 0.763 45.806 45.100 -0.094 0.000 0.882 96 G HN 1.862 nan 8.290 nan 0.000 0.497 97 V N -3.723 116.140 119.914 -0.084 0.000 3.182 97 V HA 0.998 5.118 4.120 -0.000 0.000 0.308 97 V C 0.227 176.344 176.094 0.038 0.000 1.240 97 V CA 0.011 62.300 62.300 -0.018 0.000 1.063 97 V CB 1.817 33.630 31.823 -0.015 0.000 1.076 97 V HN 1.410 nan 8.190 nan 0.000 0.446 98 T N -1.742 112.860 114.554 0.080 0.000 2.945 98 T HA 0.742 5.092 4.350 -0.000 0.000 0.286 98 T C 1.208 175.995 174.700 0.144 0.000 1.025 98 T CA -0.000 62.166 62.100 0.110 0.000 1.039 98 T CB 1.558 70.480 68.868 0.090 0.000 1.068 98 T HN 1.852 nan 8.240 nan 0.000 0.497 99 A N 0.816 123.733 122.820 0.162 0.000 2.032 99 A HA -0.116 4.204 4.320 -0.000 0.000 0.221 99 A C 1.997 179.655 177.584 0.124 0.000 1.165 99 A CA 1.938 54.062 52.037 0.144 0.000 0.645 99 A CB -1.017 18.083 19.000 0.166 0.000 0.807 99 A HN 0.920 nan 8.150 nan 0.000 0.453 100 E N -0.250 120.018 120.200 0.113 0.000 2.152 100 E HA -0.097 4.253 4.350 -0.000 0.000 0.192 100 E C 1.907 178.571 176.600 0.106 0.000 0.983 100 E CA 1.084 57.541 56.400 0.094 0.000 0.818 100 E CB -0.154 29.591 29.700 0.076 0.000 0.758 100 E HN 0.764 nan 8.360 nan 0.000 0.467 101 Q N 0.157 120.031 119.800 0.124 0.000 2.403 101 Q HA 0.061 4.401 4.340 -0.000 0.000 0.203 101 Q C -0.056 176.067 176.000 0.204 0.000 0.932 101 Q CA 0.556 56.444 55.803 0.141 0.000 0.945 101 Q CB 0.441 29.254 28.738 0.125 0.000 1.045 101 Q HN 0.159 nan 8.270 nan 0.000 0.511 102 T N -2.498 112.185 114.554 0.215 0.000 2.841 102 T HA 0.745 5.095 4.350 -0.000 0.000 0.283 102 T C -0.593 174.218 174.700 0.185 0.000 1.000 102 T CA -0.837 61.420 62.100 0.262 0.000 0.977 102 T CB 2.010 71.124 68.868 0.410 0.000 0.979 102 T HN 0.080 nan 8.240 nan 0.000 0.446 103 A N 2.842 125.755 122.820 0.155 0.000 2.320 103 A HA 0.800 5.120 4.320 -0.000 0.000 0.334 103 A C -1.450 176.262 177.584 0.213 0.000 1.147 103 A CA -0.952 51.213 52.037 0.213 0.000 0.820 103 A CB 1.100 20.257 19.000 0.262 0.000 1.218 103 A HN 1.009 nan 8.150 nan 0.000 0.482 104 Y N 0.632 121.047 120.300 0.192 0.000 2.457 104 Y HA 0.644 5.194 4.550 -0.000 0.000 0.343 104 Y C -0.988 175.105 175.900 0.321 0.000 0.994 104 Y CA -0.849 57.362 58.100 0.185 0.000 1.031 104 Y CB 1.642 40.215 38.460 0.189 0.000 1.246 104 Y HN 0.745 nan 8.280 nan 0.000 0.449 105 I N 5.643 126.009 120.570 -0.340 0.000 2.436 105 I HA 0.850 5.020 4.170 -0.000 0.000 0.289 105 I C -0.582 175.460 176.117 -0.125 0.000 1.010 105 I CA -0.274 60.996 61.300 -0.050 0.000 1.098 105 I CB 1.159 39.042 38.000 -0.195 0.000 1.266 105 I HN 0.797 nan 8.210 nan 0.000 0.434 106 G N 4.454 113.481 108.800 0.379 0.000 3.022 106 G HA2 0.391 4.351 3.960 -0.000 0.000 0.284 106 G HA3 0.391 4.351 3.960 -0.000 0.000 0.284 106 G C -0.686 174.416 174.900 0.337 0.000 1.375 106 G CA 0.055 45.402 45.100 0.412 0.000 0.902 106 G HN 0.655 nan 8.290 nan 0.000 0.538 107 D N -1.810 118.746 120.400 0.259 0.000 2.412 107 D HA 0.125 4.764 4.640 -0.000 0.000 0.326 107 D C -0.775 175.595 176.300 0.117 0.000 1.209 107 D CA 0.102 54.191 54.000 0.148 0.000 0.876 107 D CB 1.195 42.038 40.800 0.071 0.000 1.344 107 D HN 0.275 nan 8.370 nan 0.000 0.503 108 D N -0.656 119.830 120.400 0.144 0.000 2.643 108 D HA 0.290 4.930 4.640 -0.000 0.000 0.283 108 D C 0.856 177.249 176.300 0.154 0.000 1.242 108 D CA -0.265 53.816 54.000 0.136 0.000 0.863 108 D CB 2.049 42.910 40.800 0.102 0.000 1.382 108 D HN -0.237 nan 8.370 nan 0.000 0.444 109 S N -0.513 115.318 115.700 0.219 0.000 2.389 109 S HA -0.176 4.294 4.470 -0.000 0.000 0.231 109 S C 2.030 176.652 174.600 0.036 0.000 1.052 109 S CA 1.716 60.013 58.200 0.162 0.000 1.053 109 S CB -0.304 62.974 63.200 0.129 0.000 0.886 109 S HN 0.462 nan 8.310 nan 0.000 0.456 110 V N 2.264 122.190 119.914 0.020 0.000 2.660 110 V HA -0.185 3.935 4.120 -0.000 0.000 0.257 110 V C 1.686 177.712 176.094 -0.114 0.000 1.088 110 V CA 1.676 63.960 62.300 -0.026 0.000 1.106 110 V CB -0.645 31.182 31.823 0.006 0.000 0.686 110 V HN 0.470 nan 8.190 nan 0.000 0.481 111 D N -0.529 119.762 120.400 -0.181 0.000 2.348 111 D HA 0.008 4.648 4.640 -0.000 0.000 0.211 111 D C 1.980 177.761 176.300 -0.865 0.000 0.998 111 D CA 0.186 53.880 54.000 -0.510 0.000 0.873 111 D CB 0.301 40.803 40.800 -0.497 0.000 0.925 111 D HN 0.261 nan 8.370 nan 0.000 0.524 112 L N 1.315 122.303 121.223 -0.391 0.000 1.997 112 L HA -0.159 4.181 4.340 -0.000 0.000 0.216 112 L C -0.529 176.230 176.870 -0.185 0.000 1.074 112 L CA 2.099 56.844 54.840 -0.158 0.000 0.763 112 L CB -2.062 40.016 42.059 0.031 0.000 0.890 112 L HN 0.058 nan 8.230 nan 0.000 0.434 113 P HA -0.070 nan 4.420 nan 0.000 0.222 113 P C 1.414 178.554 177.300 -0.267 0.000 1.147 113 P CA 1.478 64.484 63.100 -0.156 0.000 0.790 113 P CB -0.019 31.610 31.700 -0.118 0.000 0.780 114 A N -1.309 121.204 122.820 -0.513 0.000 1.929 114 A HA -0.094 4.226 4.320 -0.000 0.000 0.216 114 A C 2.000 179.256 177.584 -0.546 0.000 1.176 114 A CA 0.995 52.560 52.037 -0.785 0.000 0.628 114 A CB -1.651 16.393 19.000 -1.593 0.000 0.816 114 A HN 0.121 nan 8.150 nan 0.000 0.444 115 F N 0.125 119.898 119.950 -0.296 0.000 2.134 115 F HA -0.158 4.369 4.527 -0.000 0.000 0.299 115 F C 2.850 178.599 175.800 -0.086 0.000 1.097 115 F CA 0.563 58.501 58.000 -0.103 0.000 1.264 115 F CB -0.127 38.864 39.000 -0.016 0.000 1.001 115 F HN 0.301 nan 8.300 nan 0.000 0.479 116 A N 0.070 122.952 122.820 0.104 0.000 1.969 116 A HA -0.023 4.297 4.320 -0.000 0.000 0.218 116 A C 2.253 179.844 177.584 0.012 0.000 1.169 116 A CA 1.452 53.526 52.037 0.060 0.000 0.635 116 A CB -0.920 18.113 19.000 0.055 0.000 0.810 116 A HN 0.317 nan 8.150 nan 0.000 0.445 117 A N -1.467 121.287 122.820 -0.110 0.000 2.016 117 A HA 0.152 4.472 4.320 -0.000 0.000 0.217 117 A C 1.062 178.475 177.584 -0.285 0.000 1.162 117 A CA 0.826 52.678 52.037 -0.309 0.000 0.662 117 A CB -0.632 17.929 19.000 -0.732 0.000 0.812 117 A HN 0.501 nan 8.150 nan 0.000 0.450 118 C N -0.960 118.262 119.300 -0.130 0.000 2.365 118 C HA 0.564 5.023 4.460 -0.000 0.000 0.351 118 C C 2.207 177.230 174.990 0.055 0.000 1.240 118 C CA -0.444 58.568 59.018 -0.010 0.000 2.062 118 C CB 0.635 28.428 27.740 0.087 0.000 2.387 118 C HN 0.596 nan 8.230 nan 0.000 0.537 119 G N 2.226 111.071 108.800 0.075 0.000 2.476 119 G HA2 -0.053 3.907 3.960 -0.000 0.000 0.218 119 G HA3 -0.053 3.907 3.960 -0.000 0.000 0.218 119 G C 0.477 175.405 174.900 0.047 0.000 1.164 119 G CA 1.097 46.237 45.100 0.068 0.000 0.768 119 G HN 0.693 nan 8.290 nan 0.000 0.560 120 T N 0.047 114.642 114.554 0.068 0.000 2.812 120 T HA 0.561 4.911 4.350 -0.000 0.000 0.282 120 T C -0.454 174.281 174.700 0.059 0.000 0.990 120 T CA -0.328 61.777 62.100 0.009 0.000 0.960 120 T CB 1.857 70.741 68.868 0.027 0.000 0.948 120 T HN 0.371 nan 8.240 nan 0.000 0.438 121 S N 2.233 117.876 115.700 -0.096 0.000 2.542 121 S HA 0.880 5.350 4.470 -0.000 0.000 0.293 121 S C -1.208 173.190 174.600 -0.337 0.000 1.089 121 S CA -0.829 57.366 58.200 -0.008 0.000 0.961 121 S CB 1.069 64.261 63.200 -0.013 0.000 1.062 121 S HN 0.433 nan 8.310 nan 0.000 0.483 122 F N 0.344 120.238 119.950 -0.094 0.000 2.577 122 F HA 0.841 5.367 4.527 -0.000 0.000 0.318 122 F C 0.337 176.017 175.800 -0.201 0.000 1.065 122 F CA -0.677 57.227 58.000 -0.160 0.000 0.929 122 F CB 2.291 41.222 39.000 -0.114 0.000 1.237 122 F HN 0.976 nan 8.300 nan 0.000 0.468 123 A N 1.091 123.888 122.820 -0.038 0.000 2.401 123 A HA 0.802 5.122 4.320 -0.000 0.000 0.310 123 A C -0.827 176.728 177.584 -0.047 0.000 1.075 123 A CA -0.822 51.190 52.037 -0.042 0.000 0.746 123 A CB 1.245 20.155 19.000 -0.149 0.000 1.277 123 A HN 0.846 nan 8.150 nan 0.000 0.425 124 V N -0.198 119.700 119.914 -0.026 0.000 3.003 124 V HA 0.593 4.713 4.120 -0.000 0.000 0.305 124 V C 1.412 177.428 176.094 -0.130 0.000 1.078 124 V CA 0.271 62.530 62.300 -0.067 0.000 1.083 124 V CB 0.577 32.375 31.823 -0.042 0.000 1.039 124 V HN 1.592 nan 8.190 nan 0.000 0.481 125 A N 1.702 124.427 122.820 -0.158 0.000 1.978 125 A HA -0.150 4.170 4.320 -0.000 0.000 0.220 125 A C 1.533 178.894 177.584 -0.371 0.000 1.170 125 A CA 1.744 53.649 52.037 -0.219 0.000 0.636 125 A CB -0.807 18.124 19.000 -0.115 0.000 0.810 125 A HN 1.100 nan 8.150 nan 0.000 0.448 126 D N -0.265 119.835 120.400 -0.500 0.000 2.340 126 D HA 0.378 5.018 4.640 -0.000 0.000 0.217 126 D C 0.638 176.794 176.300 -0.240 0.000 1.081 126 D CA 0.476 54.194 54.000 -0.470 0.000 0.842 126 D CB -0.570 39.896 40.800 -0.557 0.000 0.934 126 D HN 0.368 nan 8.370 nan 0.000 0.511 127 A N 1.497 124.204 122.820 -0.189 0.000 2.425 127 A HA 0.404 4.724 4.320 -0.000 0.000 0.242 127 A C -2.280 175.175 177.584 -0.215 0.000 1.077 127 A CA -0.934 51.014 52.037 -0.148 0.000 0.781 127 A CB -0.206 18.745 19.000 -0.082 0.000 1.020 127 A HN 0.002 nan 8.150 nan 0.000 0.494 128 P HA 0.028 nan 4.420 nan 0.000 0.267 128 P C 0.964 177.972 177.300 -0.487 0.000 1.200 128 P CA -0.283 62.474 63.100 -0.571 0.000 0.772 128 P CB 0.370 31.319 31.700 -1.252 0.000 0.855 129 I N 3.414 123.775 120.570 -0.349 0.000 2.335 129 I HA -0.272 3.898 4.170 -0.000 0.000 0.251 129 I C 1.529 177.589 176.117 -0.095 0.000 1.129 129 I CA 1.603 62.807 61.300 -0.160 0.000 1.402 129 I CB -0.886 37.079 38.000 -0.058 0.000 1.069 129 I HN 0.394 nan 8.210 nan 0.000 0.424 130 Y N -2.082 118.228 120.300 0.017 0.000 2.632 130 Y HA 0.195 4.745 4.550 -0.000 0.000 0.301 130 Y C 1.882 177.816 175.900 0.057 0.000 1.172 130 Y CA 0.491 58.609 58.100 0.029 0.000 1.328 130 Y CB -1.347 37.131 38.460 0.030 0.000 1.016 130 Y HN 0.000 nan 8.280 nan 0.000 0.529 131 V N 0.192 120.103 119.914 -0.006 0.000 2.922 131 V HA -0.054 4.066 4.120 -0.000 0.000 0.242 131 V C 2.091 178.191 176.094 0.009 0.000 1.094 131 V CA 0.833 63.207 62.300 0.123 0.000 1.106 131 V CB 0.029 31.913 31.823 0.102 0.000 0.799 131 V HN 0.232 nan 8.190 nan 0.000 0.474 132 K N 0.533 120.888 120.400 -0.075 0.000 2.097 132 K HA -0.134 4.185 4.320 -0.000 0.000 0.206 132 K C 1.894 178.437 176.600 -0.095 0.000 1.049 132 K CA 1.441 57.660 56.287 -0.113 0.000 0.933 132 K CB -0.225 32.208 32.500 -0.111 0.000 0.717 132 K HN 0.358 nan 8.250 nan 0.000 0.442 133 N N 0.918 119.596 118.700 -0.037 0.000 2.272 133 N HA -0.137 4.602 4.740 -0.000 0.000 0.185 133 N C 1.300 176.793 175.510 -0.027 0.000 1.014 133 N CA 1.179 54.219 53.050 -0.017 0.000 0.870 133 N CB -0.077 38.428 38.487 0.030 0.000 0.975 133 N HN 0.184 nan 8.380 nan 0.000 0.433 134 A N 0.152 122.956 122.820 -0.025 0.000 2.275 134 A HA 0.211 4.531 4.320 -0.000 0.000 0.212 134 A C 0.837 178.299 177.584 -0.204 0.000 1.201 134 A CA -0.192 51.829 52.037 -0.026 0.000 0.843 134 A CB -0.035 19.049 19.000 0.141 0.000 0.873 134 A HN 0.077 nan 8.150 nan 0.000 0.492 135 V N -4.122 115.593 119.914 -0.332 0.000 2.994 135 V HA 0.473 4.593 4.120 -0.000 0.000 0.318 135 V C 0.398 176.315 176.094 -0.294 0.000 1.085 135 V CA -0.590 61.421 62.300 -0.482 0.000 0.998 135 V CB 1.347 32.756 31.823 -0.689 0.000 1.063 135 V HN 0.142 nan 8.190 nan 0.000 0.447 136 D N -0.089 120.124 120.400 -0.311 0.000 2.183 136 D HA 0.010 4.650 4.640 -0.000 0.000 0.203 136 D C 0.505 176.675 176.300 -0.216 0.000 0.969 136 D CA 1.879 55.729 54.000 -0.251 0.000 0.842 136 D CB 0.042 40.666 40.800 -0.293 0.000 0.957 136 D HN 0.851 nan 8.370 nan 0.000 0.484 137 H N -0.638 118.160 119.070 -0.454 0.000 2.947 137 H HA 0.319 4.875 4.556 -0.000 0.000 0.354 137 H C -1.543 173.676 175.328 -0.182 0.000 1.085 137 H CA -0.542 55.302 56.048 -0.339 0.000 1.253 137 H CB 1.713 31.201 29.762 -0.457 0.000 1.757 137 H HN -0.330 nan 8.280 nan 0.000 0.523 138 V N 6.858 126.482 119.914 -0.483 0.000 2.364 138 V HA 0.179 4.299 4.120 -0.000 0.000 0.272 138 V C 0.699 176.419 176.094 -0.623 0.000 1.036 138 V CA -0.511 61.535 62.300 -0.422 0.000 0.880 138 V CB 0.967 32.660 31.823 -0.217 0.000 0.991 138 V HN 0.557 nan 8.190 nan 0.000 0.460 139 L N 3.802 124.771 121.223 -0.424 0.000 2.476 139 L HA 0.173 4.513 4.340 -0.000 0.000 0.264 139 L C 1.565 178.350 176.870 -0.142 0.000 1.224 139 L CA 0.268 54.948 54.840 -0.267 0.000 0.821 139 L CB 0.890 42.867 42.059 -0.137 0.000 1.101 139 L HN 0.828 nan 8.230 nan 0.000 0.488 140 S N -2.267 113.397 115.700 -0.059 0.000 2.535 140 S HA 0.072 4.542 4.470 -0.000 0.000 0.214 140 S C 0.614 175.233 174.600 0.033 0.000 0.980 140 S CA -0.395 57.799 58.200 -0.011 0.000 0.907 140 S CB 0.032 63.239 63.200 0.011 0.000 0.790 140 S HN 0.648 nan 8.310 nan 0.000 0.510 141 T N 2.949 117.511 114.554 0.013 0.000 2.837 141 T HA 0.412 4.762 4.350 -0.000 0.000 0.285 141 T C -0.563 174.200 174.700 0.105 0.000 0.984 141 T CA -0.346 61.784 62.100 0.051 0.000 1.049 141 T CB 0.610 69.465 68.868 -0.022 0.000 0.947 141 T HN 0.292 nan 8.240 nan 0.000 0.472 142 H N 0.967 120.014 119.070 -0.039 0.000 2.757 142 H HA 0.392 4.948 4.556 -0.000 0.000 0.370 142 H C 1.279 176.596 175.328 -0.019 0.000 1.172 142 H CA 0.495 56.527 56.048 -0.026 0.000 1.426 142 H CB 0.130 29.883 29.762 -0.015 0.000 1.438 142 H HN 0.823 nan 8.280 nan 0.000 0.612 143 G N -0.172 108.672 108.800 0.073 0.000 2.414 143 G HA2 0.330 4.290 3.960 -0.000 0.000 0.236 143 G HA3 0.330 4.290 3.960 -0.000 0.000 0.236 143 G C 1.025 175.970 174.900 0.076 0.000 1.293 143 G CA 0.091 45.223 45.100 0.053 0.000 0.869 143 G HN 0.995 nan 8.290 nan 0.000 0.556 144 G N 1.297 110.139 108.800 0.070 0.000 2.184 144 G HA2 -0.256 3.704 3.960 -0.000 0.000 0.264 144 G HA3 -0.256 3.704 3.960 -0.000 0.000 0.264 144 G C 1.119 176.096 174.900 0.129 0.000 0.975 144 G CA 0.767 45.918 45.100 0.086 0.000 0.642 144 G HN 0.679 nan 8.290 nan 0.000 0.536 145 K N 0.031 120.477 120.400 0.076 0.000 2.373 145 K HA 0.437 4.757 4.320 -0.000 0.000 0.202 145 K C 1.477 177.945 176.600 -0.219 0.000 1.025 145 K CA 0.639 56.950 56.287 0.039 0.000 1.115 145 K CB 0.747 33.268 32.500 0.034 0.000 0.858 145 K HN 1.419 nan 8.250 nan 0.000 0.525 146 G N 0.912 109.570 108.800 -0.237 0.000 2.141 146 G HA2 -0.221 3.739 3.960 -0.000 0.000 0.164 146 G HA3 -0.221 3.739 3.960 -0.000 0.000 0.164 146 G C 0.883 175.697 174.900 -0.142 0.000 1.009 146 G CA 0.187 45.080 45.100 -0.345 0.000 0.677 146 G HN 0.272 nan 8.290 nan 0.000 0.508 147 A N -0.257 122.526 122.820 -0.062 0.000 1.930 147 A HA 0.282 4.602 4.320 -0.000 0.000 0.217 147 A C 1.894 179.423 177.584 -0.092 0.000 1.175 147 A CA 2.088 54.087 52.037 -0.063 0.000 0.627 147 A CB -0.378 18.602 19.000 -0.033 0.000 0.815 147 A HN 1.171 nan 8.150 nan 0.000 0.443 148 F N 0.542 120.403 119.950 -0.148 0.000 2.102 148 F HA -0.173 4.353 4.527 -0.000 0.000 0.298 148 F C 2.372 178.056 175.800 -0.193 0.000 1.105 148 F CA 2.063 59.957 58.000 -0.177 0.000 1.239 148 F CB -0.038 38.888 39.000 -0.125 0.000 0.991 148 F HN 0.218 nan 8.300 nan 0.000 0.474 149 R N 1.716 122.284 120.500 0.113 0.000 2.091 149 R HA -0.162 4.178 4.340 -0.000 0.000 0.238 149 R C 1.067 177.267 176.300 -0.167 0.000 1.136 149 R CA 1.409 57.507 56.100 -0.003 0.000 0.959 149 R CB -0.943 29.324 30.300 -0.056 0.000 0.856 149 R HN 0.528 nan 8.270 nan 0.000 0.437 156 L N 1.539 122.847 121.223 0.142 0.000 2.051 156 L HA -0.298 4.042 4.340 -0.000 0.000 0.214 156 L C 2.532 179.501 176.870 0.165 0.000 1.076 156 L CA 2.227 57.177 54.840 0.184 0.000 0.758 156 L CB -0.563 41.690 42.059 0.324 0.000 0.890 156 L HN 0.450 nan 8.230 nan 0.000 0.433 157 Q N 0.174 120.114 119.800 0.233 0.000 1.975 157 Q HA -0.214 4.126 4.340 -0.000 0.000 0.205 157 Q C 2.237 178.291 176.000 0.091 0.000 0.990 157 Q CA 2.325 58.235 55.803 0.179 0.000 0.845 157 Q CB -0.480 28.389 28.738 0.219 0.000 0.913 157 Q HN 0.426 nan 8.270 nan 0.000 0.420 158 A N 0.068 122.937 122.820 0.082 0.000 2.042 158 A HA -0.266 4.054 4.320 -0.000 0.000 0.222 158 A C 1.805 179.416 177.584 0.045 0.000 1.167 158 A CA 1.982 54.051 52.037 0.053 0.000 0.649 158 A CB -0.570 18.461 19.000 0.051 0.000 0.809 158 A HN 0.633 nan 8.150 nan 0.000 0.457 159 Q N -1.835 117.997 119.800 0.053 0.000 2.360 159 Q HA 0.293 4.632 4.340 -0.000 0.000 0.202 159 Q C 0.887 176.902 176.000 0.026 0.000 0.915 159 Q CA 0.253 56.081 55.803 0.042 0.000 0.943 159 Q CB 0.243 29.012 28.738 0.051 0.000 1.064 159 Q HN 0.894 nan 8.270 nan 0.000 0.511 160 G N 2.127 110.938 108.800 0.019 0.000 2.225 160 G HA2 -0.287 3.673 3.960 -0.000 0.000 0.264 160 G HA3 -0.287 3.673 3.960 -0.000 0.000 0.264 160 G C 0.312 175.198 174.900 -0.024 0.000 1.060 160 G CA 0.385 45.483 45.100 -0.004 0.000 0.833 160 G HN 0.312 nan 8.290 nan 0.000 0.498 161 K N -0.079 120.303 120.400 -0.030 0.000 2.501 161 K HA 0.203 4.523 4.320 -0.000 0.000 0.204 161 K C 2.212 178.705 176.600 -0.178 0.000 1.067 161 K CA 0.540 56.792 56.287 -0.058 0.000 1.060 161 K CB 0.527 33.027 32.500 -0.000 0.000 0.873 161 K HN 0.476 nan 8.250 nan 0.000 0.540 162 S N 0.610 116.140 115.700 -0.284 0.000 2.465 162 S HA -0.195 4.275 4.470 -0.000 0.000 0.241 162 S C 1.903 175.983 174.600 -0.868 0.000 1.000 162 S CA 1.624 59.313 58.200 -0.852 0.000 0.964 162 S CB -0.482 62.380 63.200 -0.564 0.000 0.763 162 S HN 0.277 nan 8.310 nan 0.000 0.512 163 S N 2.592 118.058 115.700 -0.389 0.000 2.407 163 S HA -0.184 4.286 4.470 -0.000 0.000 0.235 163 S C 2.008 176.493 174.600 -0.192 0.000 1.036 163 S CA 1.380 59.434 58.200 -0.242 0.000 1.013 163 S CB -1.541 61.586 63.200 -0.122 0.000 0.820 163 S HN 0.915 nan 8.310 nan 0.000 0.476 164 V N 0.553 120.360 119.914 -0.178 0.000 2.343 164 V HA -0.094 4.026 4.120 -0.000 0.000 0.247 164 V C 2.202 178.400 176.094 0.174 0.000 1.051 164 V CA 1.733 64.039 62.300 0.011 0.000 1.036 164 V CB -1.552 30.308 31.823 0.062 0.000 0.654 164 V HN 0.639 nan 8.190 nan 0.000 0.451 165 F N -0.357 119.679 119.950 0.143 0.000 2.717 165 F HA 0.438 4.965 4.527 -0.000 0.000 0.295 165 F C 1.680 177.519 175.800 0.066 0.000 1.117 165 F CA 0.230 58.303 58.000 0.123 0.000 1.361 165 F CB -0.777 38.274 39.000 0.085 0.000 1.112 165 F HN 0.040 nan 8.300 nan 0.000 0.594 166 D N 1.167 121.443 120.400 -0.205 0.000 2.137 166 D HA -0.016 4.624 4.640 -0.000 0.000 0.202 166 D C 0.686 176.988 176.300 0.003 0.000 0.970 166 D CA 1.823 55.773 54.000 -0.083 0.000 0.837 166 D CB 0.275 40.916 40.800 -0.266 0.000 0.981 166 D HN 0.435 nan 8.370 nan 0.000 0.475 167 T N -3.574 110.980 114.554 -0.001 0.000 2.901 167 T HA 0.667 5.016 4.350 -0.000 0.000 0.293 167 T C 0.993 175.740 174.700 0.079 0.000 1.084 167 T CA -0.255 61.862 62.100 0.028 0.000 1.008 167 T CB 1.971 70.843 68.868 0.006 0.000 1.170 167 T HN -0.112 nan 8.240 nan 0.000 0.509 168 A N 0.565 123.426 122.820 0.069 0.000 1.865 168 A HA -0.113 4.207 4.320 -0.000 0.000 0.217 168 A C 2.332 179.991 177.584 0.125 0.000 1.191 168 A CA 2.154 54.253 52.037 0.104 0.000 0.623 168 A CB -1.309 17.730 19.000 0.064 0.000 0.826 168 A HN 0.981 nan 8.150 nan 0.000 0.444 169 Q N -0.787 119.054 119.800 0.069 0.000 2.045 169 Q HA -0.146 4.194 4.340 -0.000 0.000 0.206 169 Q C 2.081 178.108 176.000 0.045 0.000 0.991 169 Q CA 2.103 57.935 55.803 0.049 0.000 0.851 169 Q CB -0.662 28.089 28.738 0.022 0.000 0.911 169 Q HN 0.591 nan 8.270 nan 0.000 0.418 170 G N -0.047 108.776 108.800 0.038 0.000 2.469 170 G HA2 -0.311 3.648 3.960 -0.000 0.000 0.219 170 G HA3 -0.311 3.648 3.960 -0.000 0.000 0.219 170 G C 1.155 176.083 174.900 0.047 0.000 1.150 170 G CA 0.825 45.934 45.100 0.016 0.000 0.763 170 G HN 0.447 nan 8.290 nan 0.000 0.561 171 F N 0.957 120.901 119.950 -0.009 0.000 2.051 171 F HA -0.034 4.493 4.527 -0.000 0.000 0.296 171 F C 2.496 178.303 175.800 0.011 0.000 1.122 171 F CA 1.176 59.184 58.000 0.013 0.000 1.201 171 F CB -0.491 38.526 39.000 0.028 0.000 0.978 171 F HN 0.045 nan 8.300 nan 0.000 0.472 172 L N 0.969 122.204 121.223 0.021 0.000 2.013 172 L HA -0.284 4.056 4.340 -0.000 0.000 0.212 172 L C 2.485 179.274 176.870 -0.135 0.000 1.073 172 L CA 2.169 56.970 54.840 -0.066 0.000 0.753 172 L CB -1.238 40.844 42.059 0.037 0.000 0.890 172 L HN 0.174 nan 8.230 nan 0.000 0.432 173 K N -0.986 119.361 120.400 -0.088 0.000 2.113 173 K HA -0.180 4.140 4.320 -0.000 0.000 0.208 173 K C 1.669 178.197 176.600 -0.120 0.000 1.047 173 K CA 1.835 58.073 56.287 -0.081 0.000 0.928 173 K CB -0.039 32.430 32.500 -0.052 0.000 0.716 173 K HN 0.256 nan 8.250 nan 0.000 0.446 174 S N -0.250 115.334 115.700 -0.192 0.000 2.539 174 S HA 0.031 4.501 4.470 -0.000 0.000 0.221 174 S C 1.106 175.513 174.600 -0.320 0.000 0.987 174 S CA -0.021 58.056 58.200 -0.206 0.000 0.929 174 S CB 0.795 63.899 63.200 -0.160 0.000 0.832 174 S HN 0.201 nan 8.310 nan 0.000 0.492 175 V N 2.099 121.736 119.914 -0.462 0.000 2.613 175 V HA -0.237 3.882 4.120 -0.000 0.000 0.259 175 V C 2.105 178.052 176.094 -0.246 0.000 1.099 175 V CA 1.834 63.819 62.300 -0.524 0.000 1.115 175 V CB -0.306 31.305 31.823 -0.353 0.000 0.686 175 V HN 0.278 nan 8.190 nan 0.000 0.481 176 K N -0.039 120.264 120.400 -0.162 0.000 2.486 176 K HA 0.088 4.407 4.320 -0.000 0.000 0.194 176 K C 0.801 177.356 176.600 -0.075 0.000 1.033 176 K CA 0.427 56.659 56.287 -0.092 0.000 1.004 176 K CB 0.009 32.469 32.500 -0.067 0.000 0.798 176 K HN 0.592 nan 8.250 nan 0.000 0.495 180 Q N 0.000 119.794 119.800 -0.011 0.000 2.315 180 Q HA 0.000 4.340 4.340 -0.000 0.000 0.214 180 Q CA 0.000 55.779 55.803 -0.041 0.000 1.022 180 Q CB 0.000 28.713 28.738 -0.041 0.000 1.108 180 Q HN 0.000 nan 8.270 nan 0.000 0.481