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 3dqe_1_A DATA FIRST_RESID -2 DATA SEQUENCE DPMVSKGEEL FTGVVPILVE LDGDVNGHKF SVSGEGEGDA TYGKLTLKFI DATA SEQUENCE CTTGKLPVPW PTLVTTFXXX LMCFARYPDH MKQHDFFKSA MPEGYVQERT DATA SEQUENCE IFFKDDGNYK TRAEVKFEGD TLVNRIELKG IDFKEDGNIL GHKLEYNYNS DATA SEQUENCE HNVYIMADKQ KNGIKVNFKI RHNIEDGSVQ LADHYQQNTP IGDGPVLLPD DATA SEQUENCE NHYLSYQSAL SKDPNEKRDH MVLLEFVTAA GIT 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 D HA 0.000 nan 4.640 nan 0.000 0.175 -2 D C 0.000 176.281 176.300 -0.032 0.000 2.045 -2 D CA 0.000 53.981 54.000 -0.032 0.000 0.868 -2 D CB 0.000 40.774 40.800 -0.044 0.000 0.688 -1 P HA -0.117 nan 4.420 nan 0.000 0.221 -1 P C 1.519 178.800 177.300 -0.032 0.000 1.145 -1 P CA 0.543 63.627 63.100 -0.027 0.000 0.795 -1 P CB 0.221 31.907 31.700 -0.023 0.000 0.775 0 M N -0.114 119.464 119.600 -0.038 0.000 2.132 0 M HA -0.081 4.397 4.480 -0.003 0.000 0.263 0 M C 1.834 178.104 176.300 -0.051 0.000 1.065 0 M CA 1.708 56.981 55.300 -0.045 0.000 1.122 0 M CB -1.199 31.369 32.600 -0.053 0.000 1.365 0 M HN -0.293 nan 8.290 nan 0.000 0.411 1 V N -0.713 119.167 119.914 -0.056 0.000 2.307 1 V HA -0.231 3.888 4.120 -0.003 0.000 0.245 1 V C 2.471 178.545 176.094 -0.033 0.000 1.045 1 V CA 1.939 64.204 62.300 -0.058 0.000 1.024 1 V CB -1.182 30.602 31.823 -0.065 0.000 0.651 1 V HN 0.650 nan 8.190 nan 0.000 0.449 2 S N -0.622 115.061 115.700 -0.028 0.000 2.381 2 S HA -0.381 4.088 4.470 -0.003 0.000 0.230 2 S C 2.140 176.731 174.600 -0.015 0.000 1.052 2 S CA 2.569 60.758 58.200 -0.019 0.000 1.068 2 S CB -0.353 62.834 63.200 -0.022 0.000 0.918 2 S HN 0.618 nan 8.310 nan 0.000 0.448 3 K N -0.190 120.198 120.400 -0.021 0.000 2.057 3 K HA -0.080 4.238 4.320 -0.003 0.000 0.207 3 K C 2.162 178.763 176.600 0.001 0.000 1.049 3 K CA 1.444 57.717 56.287 -0.024 0.000 0.931 3 K CB -0.718 31.765 32.500 -0.028 0.000 0.714 3 K HN 0.434 nan 8.250 nan 0.000 0.440 4 G N 0.495 109.313 108.800 0.030 0.000 2.408 4 G HA2 -0.218 3.740 3.960 -0.003 0.000 0.217 4 G HA3 -0.218 3.740 3.960 -0.003 0.000 0.217 4 G C 1.173 176.172 174.900 0.164 0.000 1.150 4 G CA 0.599 45.774 45.100 0.125 0.000 0.776 4 G HN 0.388 nan 8.290 nan 0.000 0.542 5 E N 0.337 120.579 120.200 0.070 0.000 2.031 5 E HA -0.103 4.246 4.350 -0.003 0.000 0.193 5 E C 2.387 179.022 176.600 0.058 0.000 0.994 5 E CA 0.938 57.379 56.400 0.069 0.000 0.800 5 E CB -0.085 29.630 29.700 0.025 0.000 0.752 5 E HN 0.502 nan 8.360 nan 0.000 0.447 6 E N 0.225 120.431 120.200 0.009 0.000 2.333 6 E HA -0.158 4.190 4.350 -0.003 0.000 0.198 6 E C 1.968 178.521 176.600 -0.079 0.000 1.007 6 E CA 0.469 56.852 56.400 -0.030 0.000 0.845 6 E CB 0.078 29.750 29.700 -0.048 0.000 0.766 6 E HN 0.269 nan 8.360 nan 0.000 0.507 7 L N -1.019 120.150 121.223 -0.091 0.000 2.249 7 L HA -0.000 4.338 4.340 -0.003 0.000 0.207 7 L C 1.175 177.802 176.870 -0.405 0.000 1.090 7 L CA 0.586 55.227 54.840 -0.331 0.000 0.802 7 L CB 0.196 41.980 42.059 -0.459 0.000 0.947 7 L HN 0.078 nan 8.230 nan 0.000 0.453 8 F N -1.174 118.802 119.950 0.043 0.000 2.668 8 F HA 0.062 4.588 4.527 -0.001 0.000 0.301 8 F C 2.131 177.992 175.800 0.101 0.000 1.106 8 F CA 0.095 58.154 58.000 0.099 0.000 1.289 8 F CB -0.191 38.830 39.000 0.035 0.000 1.006 8 F HN -0.007 nan 8.300 nan 0.000 0.535 9 T N -2.596 112.053 114.554 0.159 0.000 2.777 9 T HA 0.097 4.445 4.350 -0.003 0.000 0.266 9 T C 1.558 176.340 174.700 0.137 0.000 1.040 9 T CA 1.074 63.248 62.100 0.124 0.000 1.141 9 T CB -0.497 68.410 68.868 0.066 0.000 0.868 9 T HN 0.222 nan 8.240 nan 0.000 0.444 10 G N 0.812 109.693 108.800 0.135 0.000 2.940 10 G HA2 0.542 4.501 3.960 -0.003 0.000 0.164 10 G HA3 0.542 4.501 3.960 -0.003 0.000 0.164 10 G C -0.891 174.117 174.900 0.180 0.000 1.326 10 G CA -0.607 44.578 45.100 0.142 0.000 1.020 10 G HN 0.298 nan 8.290 nan 0.000 0.586 11 V N 0.467 120.463 119.914 0.137 0.000 2.461 11 V HA 0.389 4.507 4.120 -0.003 0.000 0.275 11 V C -0.145 176.022 176.094 0.123 0.000 1.047 11 V CA -0.403 61.971 62.300 0.124 0.000 0.955 11 V CB 1.129 32.990 31.823 0.065 0.000 0.988 11 V HN 0.322 nan 8.190 nan 0.000 0.471 12 V N 8.049 128.066 119.914 0.171 0.000 2.398 12 V HA 0.380 4.498 4.120 -0.003 0.000 0.286 12 V C -2.109 174.035 176.094 0.084 0.000 1.026 12 V CA -1.936 60.483 62.300 0.198 0.000 0.868 12 V CB 1.827 33.909 31.823 0.431 0.000 0.982 12 V HN 0.741 nan 8.190 nan 0.000 0.443 13 P HA 0.337 nan 4.420 nan 0.000 0.271 13 P C -0.762 176.533 177.300 -0.008 0.000 1.218 13 P CA 0.127 63.225 63.100 -0.004 0.000 0.780 13 P CB 0.964 32.668 31.700 0.006 0.000 0.901 14 I N 1.805 122.334 120.570 -0.069 0.000 2.689 14 I HA 0.442 4.610 4.170 -0.003 0.000 0.299 14 I C -0.429 175.648 176.117 -0.066 0.000 1.059 14 I CA -1.117 60.149 61.300 -0.057 0.000 1.055 14 I CB 2.165 40.095 38.000 -0.117 0.000 1.243 14 I HN 0.153 nan 8.210 nan 0.000 0.425 15 L N 6.264 127.468 121.223 -0.032 0.000 2.386 15 L HA 0.716 5.054 4.340 -0.003 0.000 0.271 15 L C -1.246 175.635 176.870 0.017 0.000 0.993 15 L CA -0.449 54.374 54.840 -0.028 0.000 0.819 15 L CB 1.975 44.025 42.059 -0.015 0.000 1.294 15 L HN 0.316 nan 8.230 nan 0.000 0.414 16 V N 3.891 123.826 119.914 0.035 0.000 2.656 16 V HA 0.680 4.798 4.120 -0.003 0.000 0.307 16 V C -0.894 175.284 176.094 0.140 0.000 1.051 16 V CA -0.641 61.742 62.300 0.138 0.000 0.893 16 V CB 1.913 33.908 31.823 0.286 0.000 0.999 16 V HN 0.710 nan 8.190 nan 0.000 0.426 17 E N 4.142 124.438 120.200 0.159 0.000 2.246 17 E HA 0.563 4.911 4.350 -0.003 0.000 0.266 17 E C -1.343 175.364 176.600 0.177 0.000 0.880 17 E CA -0.500 55.987 56.400 0.144 0.000 0.762 17 E CB 3.194 32.946 29.700 0.087 0.000 1.180 17 E HN 0.608 nan 8.360 nan 0.000 0.416 18 L N 2.360 123.706 121.223 0.205 0.000 2.381 18 L HA 0.470 4.808 4.340 -0.003 0.000 0.274 18 L C -1.215 175.673 176.870 0.029 0.000 0.988 18 L CA -0.581 54.361 54.840 0.171 0.000 0.824 18 L CB 1.497 43.768 42.059 0.353 0.000 1.263 18 L HN 0.222 nan 8.230 nan 0.000 0.410 19 D N 3.871 124.227 120.400 -0.073 0.000 2.280 19 D HA 0.602 5.240 4.640 -0.003 0.000 0.236 19 D C -0.280 175.792 176.300 -0.380 0.000 1.082 19 D CA 0.088 53.972 54.000 -0.192 0.000 0.834 19 D CB 2.112 42.843 40.800 -0.115 0.000 1.100 19 D HN 0.724 nan 8.370 nan 0.000 0.486 20 G N 1.031 109.364 108.800 -0.778 0.000 2.524 20 G HA2 0.466 4.425 3.960 -0.003 0.000 0.310 20 G HA3 0.466 4.425 3.960 -0.003 0.000 0.310 20 G C -1.380 172.995 174.900 -0.876 0.000 1.279 20 G CA -0.507 43.922 45.100 -1.118 0.000 0.974 20 G HN 0.285 nan 8.290 nan 0.000 0.484 21 D N 0.923 121.069 120.400 -0.424 0.000 2.602 21 D HA 0.382 5.020 4.640 -0.003 0.000 0.245 21 D C -1.247 175.054 176.300 0.002 0.000 1.325 21 D CA -0.274 53.641 54.000 -0.143 0.000 0.952 21 D CB 1.980 42.717 40.800 -0.104 0.000 1.317 21 D HN 0.170 nan 8.370 nan 0.000 0.577 22 V N 4.513 124.510 119.914 0.139 0.000 2.376 22 V HA 0.294 4.412 4.120 -0.003 0.000 0.287 22 V C 0.257 176.472 176.094 0.201 0.000 1.015 22 V CA -0.845 61.544 62.300 0.147 0.000 0.834 22 V CB 1.083 32.917 31.823 0.018 0.000 1.001 22 V HN 0.663 nan 8.190 nan 0.000 0.428 23 N N 4.102 122.930 118.700 0.214 0.000 2.710 23 N HA -0.224 4.514 4.740 -0.003 0.000 0.249 23 N C 1.253 176.752 175.510 -0.018 0.000 1.059 23 N CA 1.769 54.913 53.050 0.156 0.000 0.720 23 N CB -0.994 37.644 38.487 0.251 0.000 0.983 23 N HN 1.454 nan 8.380 nan 0.000 0.544 24 G N -1.653 107.128 108.800 -0.031 0.000 2.184 24 G HA2 -0.355 3.603 3.960 -0.003 0.000 0.264 24 G HA3 -0.355 3.603 3.960 -0.003 0.000 0.264 24 G C -0.210 174.587 174.900 -0.172 0.000 0.975 24 G CA 0.462 45.493 45.100 -0.114 0.000 0.642 24 G HN 0.700 nan 8.290 nan 0.000 0.536 25 H N 1.739 120.837 119.070 0.046 0.000 3.089 25 H HA 0.256 4.811 4.556 -0.002 0.000 0.262 25 H C 0.777 176.190 175.328 0.143 0.000 1.160 25 H CA 0.264 56.354 56.048 0.071 0.000 1.482 25 H CB 0.301 30.087 29.762 0.040 0.000 1.511 25 H HN 0.392 nan 8.280 nan 0.000 0.483 26 K N 3.574 124.071 120.400 0.162 0.000 2.270 26 K HA 0.304 4.623 4.320 -0.003 0.000 0.276 26 K C -0.248 176.482 176.600 0.216 0.000 1.023 26 K CA -0.008 56.330 56.287 0.084 0.000 0.955 26 K CB 0.690 33.190 32.500 0.000 0.000 0.975 26 K HN 0.394 nan 8.250 nan 0.000 0.471 27 F N -2.492 117.444 119.950 -0.022 0.000 2.719 27 F HA 0.488 5.013 4.527 -0.003 0.000 0.309 27 F C -1.173 174.625 175.800 -0.003 0.000 1.138 27 F CA -1.053 56.935 58.000 -0.020 0.000 0.943 27 F CB 1.262 40.226 39.000 -0.060 0.000 1.304 27 F HN 0.221 nan 8.300 nan 0.000 0.445 28 S N 1.038 116.825 115.700 0.146 0.000 2.536 28 S HA 0.856 5.324 4.470 -0.003 0.000 0.287 28 S C -1.335 173.412 174.600 0.245 0.000 1.101 28 S CA -0.757 57.503 58.200 0.101 0.000 0.950 28 S CB 2.102 65.341 63.200 0.064 0.000 1.056 28 S HN 0.642 nan 8.310 nan 0.000 0.481 29 V N 2.002 122.078 119.914 0.270 0.000 2.709 29 V HA 0.632 4.750 4.120 -0.003 0.000 0.308 29 V C -0.404 175.837 176.094 0.245 0.000 1.062 29 V CA -0.647 61.856 62.300 0.338 0.000 0.901 29 V CB 2.210 34.337 31.823 0.507 0.000 1.003 29 V HN 0.853 nan 8.190 nan 0.000 0.425 30 S N 1.795 117.614 115.700 0.199 0.000 2.503 30 S HA 0.880 5.348 4.470 -0.003 0.000 0.301 30 S C 0.126 174.759 174.600 0.056 0.000 1.087 30 S CA -0.465 57.802 58.200 0.111 0.000 1.042 30 S CB 1.874 65.111 63.200 0.062 0.000 1.043 30 S HN 1.175 nan 8.310 nan 0.000 0.489 31 G N 1.269 110.047 108.800 -0.037 0.000 2.620 31 G HA2 0.687 4.645 3.960 -0.003 0.000 0.301 31 G HA3 0.687 4.645 3.960 -0.003 0.000 0.301 31 G C -1.635 173.070 174.900 -0.325 0.000 1.347 31 G CA -0.637 44.235 45.100 -0.381 0.000 0.971 31 G HN 0.575 nan 8.290 nan 0.000 0.488 32 E N -0.522 119.436 120.200 -0.404 0.000 2.340 32 E HA 0.712 5.060 4.350 -0.003 0.000 0.273 32 E C -0.015 176.400 176.600 -0.308 0.000 0.891 32 E CA -0.679 55.561 56.400 -0.267 0.000 0.757 32 E CB 2.753 32.341 29.700 -0.187 0.000 1.231 32 E HN 0.940 nan 8.360 nan 0.000 0.439 33 G N 1.360 110.021 108.800 -0.232 0.000 2.441 33 G HA2 0.313 4.271 3.960 -0.003 0.000 0.225 33 G HA3 0.313 4.271 3.960 -0.003 0.000 0.225 33 G C -1.671 173.112 174.900 -0.194 0.000 1.200 33 G CA -0.600 44.365 45.100 -0.226 0.000 0.947 33 G HN 0.572 nan 8.290 nan 0.000 0.484 34 E N -1.277 118.787 120.200 -0.226 0.000 2.390 34 E HA 0.611 4.960 4.350 -0.003 0.000 0.280 34 E C -0.553 175.829 176.600 -0.363 0.000 0.992 34 E CA -0.835 55.427 56.400 -0.230 0.000 0.790 34 E CB 1.777 31.396 29.700 -0.134 0.000 1.248 34 E HN 1.286 nan 8.360 nan 0.000 0.447 35 G N 0.315 108.810 108.800 -0.508 0.000 2.574 35 G HA2 0.521 4.479 3.960 -0.003 0.000 0.299 35 G HA3 0.521 4.479 3.960 -0.003 0.000 0.299 35 G C -1.576 173.271 174.900 -0.088 0.000 1.298 35 G CA -0.473 44.210 45.100 -0.695 0.000 0.952 35 G HN 0.444 nan 8.290 nan 0.000 0.477 36 D N 0.347 120.822 120.400 0.125 0.000 2.381 36 D HA 0.431 5.069 4.640 -0.003 0.000 0.245 36 D C 0.986 177.490 176.300 0.340 0.000 1.297 36 D CA -0.030 54.143 54.000 0.288 0.000 0.931 36 D CB 1.197 42.157 40.800 0.268 0.000 1.334 36 D HN 0.400 nan 8.370 nan 0.000 0.535 37 A N 1.879 124.954 122.820 0.424 0.000 2.066 37 A HA -0.065 4.254 4.320 -0.003 0.000 0.218 37 A C 1.978 179.628 177.584 0.110 0.000 1.157 37 A CA 1.326 53.539 52.037 0.292 0.000 0.670 37 A CB -0.246 18.882 19.000 0.214 0.000 0.804 37 A HN 0.504 nan 8.150 nan 0.000 0.453 38 T N -0.878 113.702 114.554 0.043 0.000 2.737 38 T HA -0.194 4.154 4.350 -0.003 0.000 0.269 38 T C 1.090 175.471 174.700 -0.532 0.000 1.040 38 T CA 2.013 63.944 62.100 -0.281 0.000 1.142 38 T CB -0.427 68.186 68.868 -0.426 0.000 0.861 38 T HN 0.703 nan 8.240 nan 0.000 0.456 39 Y N -0.296 120.077 120.300 0.121 0.000 2.467 39 Y HA 0.446 4.993 4.550 -0.005 0.000 0.250 39 Y C 1.744 177.741 175.900 0.162 0.000 1.155 39 Y CA -0.459 57.721 58.100 0.133 0.000 1.249 39 Y CB -0.024 38.528 38.460 0.154 0.000 1.146 39 Y HN 0.224 nan 8.280 nan 0.000 0.524 40 G N 1.418 110.325 108.800 0.179 0.000 2.225 40 G HA2 -0.361 3.597 3.960 -0.003 0.000 0.267 40 G HA3 -0.361 3.597 3.960 -0.003 0.000 0.267 40 G C 0.106 175.062 174.900 0.094 0.000 1.024 40 G CA 0.480 45.656 45.100 0.126 0.000 0.784 40 G HN 0.382 nan 8.290 nan 0.000 0.507 41 K N -0.312 120.134 120.400 0.077 0.000 2.235 41 K HA 0.742 5.061 4.320 -0.003 0.000 0.266 41 K C -0.277 176.173 176.600 -0.250 0.000 0.980 41 K CA -0.925 55.242 56.287 -0.200 0.000 0.849 41 K CB 0.668 33.150 32.500 -0.030 0.000 1.098 41 K HN 0.105 nan 8.250 nan 0.000 0.445 42 L N 2.879 123.872 121.223 -0.384 0.000 2.365 42 L HA 0.450 4.789 4.340 -0.003 0.000 0.273 42 L C -0.742 175.949 176.870 -0.299 0.000 1.000 42 L CA -0.474 54.175 54.840 -0.319 0.000 0.819 42 L CB 2.479 44.409 42.059 -0.215 0.000 1.284 42 L HN 0.619 nan 8.230 nan 0.000 0.418 43 T N 4.173 118.574 114.554 -0.256 0.000 2.847 43 T HA 0.761 5.109 4.350 -0.003 0.000 0.291 43 T C -0.644 173.923 174.700 -0.221 0.000 0.998 43 T CA -0.346 61.630 62.100 -0.206 0.000 0.967 43 T CB 0.758 69.521 68.868 -0.174 0.000 0.954 43 T HN 0.229 nan 8.240 nan 0.000 0.441 44 L N 2.507 123.596 121.223 -0.223 0.000 2.393 44 L HA 0.687 5.026 4.340 -0.003 0.000 0.260 44 L C -0.402 176.181 176.870 -0.479 0.000 1.002 44 L CA -0.972 53.622 54.840 -0.410 0.000 0.818 44 L CB 2.513 44.265 42.059 -0.511 0.000 1.369 44 L HN 0.360 nan 8.230 nan 0.000 0.412 45 K N 1.596 121.604 120.400 -0.654 0.000 2.507 45 K HA 0.624 4.943 4.320 -0.003 0.000 0.252 45 K C -1.827 174.353 176.600 -0.701 0.000 0.943 45 K CA -0.405 55.591 56.287 -0.484 0.000 0.808 45 K CB 1.188 33.532 32.500 -0.260 0.000 1.142 45 K HN 0.311 nan 8.250 nan 0.000 0.426 46 F N 4.261 124.074 119.950 -0.229 0.000 2.480 46 F HA 0.545 5.069 4.527 -0.004 0.000 0.329 46 F C 0.072 175.801 175.800 -0.118 0.000 1.091 46 F CA -0.791 57.061 58.000 -0.247 0.000 0.972 46 F CB 1.414 40.167 39.000 -0.412 0.000 1.150 46 F HN 0.243 nan 8.300 nan 0.000 0.467 47 I N 2.088 122.795 120.570 0.229 0.000 2.533 47 I HA 0.225 4.394 4.170 -0.003 0.000 0.290 47 I C -0.990 175.384 176.117 0.428 0.000 1.056 47 I CA -0.698 60.764 61.300 0.271 0.000 1.057 47 I CB 1.903 39.971 38.000 0.114 0.000 1.240 47 I HN 0.580 nan 8.210 nan 0.000 0.423 48 C N 5.201 124.831 119.300 0.550 0.000 2.540 48 C HA 0.163 4.621 4.460 -0.003 0.000 0.377 48 C C 1.838 176.975 174.990 0.245 0.000 1.274 48 C CA -0.045 59.208 59.018 0.392 0.000 1.718 48 C CB -0.836 27.094 27.740 0.316 0.000 2.391 48 C HN 0.945 nan 8.230 nan 0.000 0.565 49 T N 0.657 115.330 114.554 0.198 0.000 3.129 49 T HA -0.036 4.313 4.350 -0.003 0.000 0.251 49 T C 1.119 175.885 174.700 0.110 0.000 1.117 49 T CA 1.075 63.254 62.100 0.132 0.000 1.034 49 T CB -0.351 68.582 68.868 0.108 0.000 0.968 49 T HN 0.834 nan 8.240 nan 0.000 0.526 50 T N -2.566 112.065 114.554 0.129 0.000 3.085 50 T HA 0.631 4.980 4.350 -0.003 0.000 0.264 50 T C 1.302 176.060 174.700 0.097 0.000 1.019 50 T CA 0.129 62.293 62.100 0.107 0.000 0.910 50 T CB 0.256 69.198 68.868 0.125 0.000 1.059 50 T HN 0.820 nan 8.240 nan 0.000 0.542 51 G N 1.798 110.658 108.800 0.101 0.000 2.659 51 G HA2 -0.117 3.842 3.960 -0.003 0.000 0.214 51 G HA3 -0.117 3.842 3.960 -0.003 0.000 0.214 51 G C -0.858 174.089 174.900 0.078 0.000 1.191 51 G CA -0.529 44.619 45.100 0.080 0.000 1.141 51 G HN 0.569 nan 8.290 nan 0.000 0.581 52 K N 0.419 120.840 120.400 0.036 0.000 2.298 52 K HA 0.539 4.857 4.320 -0.003 0.000 0.280 52 K C -0.108 176.449 176.600 -0.071 0.000 1.032 52 K CA -0.581 55.702 56.287 -0.007 0.000 0.958 52 K CB 0.862 33.335 32.500 -0.045 0.000 0.978 52 K HN 0.526 nan 8.250 nan 0.000 0.472 53 L N 7.554 128.682 121.223 -0.158 0.000 2.319 53 L HA 0.226 4.564 4.340 -0.003 0.000 0.280 53 L C -1.768 174.877 176.870 -0.375 0.000 1.099 53 L CA -1.295 53.278 54.840 -0.445 0.000 0.828 53 L CB 1.070 42.625 42.059 -0.840 0.000 1.150 53 L HN 0.630 nan 8.230 nan 0.000 0.442 54 P HA -0.008 nan 4.420 nan 0.000 0.245 54 P C -0.315 176.643 177.300 -0.569 0.000 1.212 54 P CA 0.508 63.380 63.100 -0.379 0.000 0.774 54 P CB 0.063 31.542 31.700 -0.369 0.000 0.999 55 V N -4.968 114.523 119.914 -0.705 0.000 3.102 55 V HA 0.714 4.832 4.120 -0.003 0.000 0.312 55 V C -3.206 172.540 176.094 -0.579 0.000 1.135 55 V CA -3.350 58.501 62.300 -0.748 0.000 1.022 55 V CB 1.530 32.962 31.823 -0.652 0.000 1.056 55 V HN -0.344 nan 8.190 nan 0.000 0.436 56 P HA 0.230 nan 4.420 nan 0.000 0.271 56 P C -0.104 177.142 177.300 -0.090 0.000 1.216 56 P CA 0.171 63.181 63.100 -0.150 0.000 0.771 56 P CB 0.429 32.063 31.700 -0.109 0.000 0.864 57 W N 4.318 125.679 121.300 0.100 0.000 2.305 57 W HA -0.161 4.496 4.660 -0.004 0.000 0.308 57 W C -0.703 175.889 176.519 0.120 0.000 1.226 57 W CA 1.544 58.983 57.345 0.158 0.000 1.253 57 W CB -2.409 27.250 29.460 0.331 0.000 1.146 57 W HN 0.553 nan 8.180 nan 0.000 0.507 58 P HA -0.176 nan 4.420 nan 0.000 0.219 58 P C 1.612 179.067 177.300 0.258 0.000 1.146 58 P CA 2.713 66.008 63.100 0.326 0.000 0.808 58 P CB -0.457 31.389 31.700 0.243 0.000 0.779 59 T N -3.931 110.637 114.554 0.024 0.000 3.072 59 T HA -0.001 4.348 4.350 -0.003 0.000 0.266 59 T C 1.419 176.289 174.700 0.282 0.000 1.127 59 T CA 0.785 62.943 62.100 0.096 0.000 1.107 59 T CB -0.894 67.975 68.868 0.002 0.000 0.910 59 T HN 0.076 nan 8.240 nan 0.000 0.513 60 L N 0.202 121.481 121.223 0.094 0.000 2.616 60 L HA 0.265 4.603 4.340 -0.003 0.000 0.229 60 L C 2.417 179.119 176.870 -0.280 0.000 1.110 60 L CA -0.148 54.551 54.840 -0.236 0.000 0.884 60 L CB -0.028 41.668 42.059 -0.605 0.000 1.115 60 L HN 0.099 nan 8.230 nan 0.000 0.481 61 V N 0.660 120.607 119.914 0.055 0.000 2.282 61 V HA -0.346 3.772 4.120 -0.003 0.000 0.249 61 V C 2.786 178.893 176.094 0.023 0.000 1.057 61 V CA 2.806 65.123 62.300 0.028 0.000 1.032 61 V CB -0.936 30.785 31.823 -0.169 0.000 0.645 61 V HN 0.690 nan 8.190 nan 0.000 0.447 62 T N -3.376 111.252 114.554 0.123 0.000 2.915 62 T HA -0.186 4.162 4.350 -0.003 0.000 0.269 62 T C 1.723 176.498 174.700 0.126 0.000 1.071 62 T CA 1.889 64.068 62.100 0.132 0.000 1.132 62 T CB -0.589 68.464 68.868 0.309 0.000 0.878 62 T HN 0.474 nan 8.240 nan 0.000 0.479 63 T N 1.366 115.941 114.554 0.036 0.000 2.812 63 T HA 0.204 4.552 4.350 -0.003 0.000 0.264 63 T C 0.498 175.214 174.700 0.027 0.000 1.042 63 T CA 0.469 62.551 62.100 -0.029 0.000 1.140 63 T CB -0.384 68.369 68.868 -0.193 0.000 0.870 63 T HN 0.293 nan 8.240 nan 0.000 0.445 69 M N -0.595 119.002 119.600 -0.005 0.000 2.460 69 M HA -0.142 4.337 4.480 -0.003 0.000 0.263 69 M C 2.333 178.357 176.300 -0.460 0.000 1.071 69 M CA 1.622 56.664 55.300 -0.428 0.000 1.096 69 M CB -0.381 31.496 32.600 -1.205 0.000 1.408 69 M HN 0.819 nan 8.290 nan 0.000 0.463 70 C N -0.812 118.368 119.300 -0.199 0.000 2.409 70 C HA -0.112 4.346 4.460 -0.003 0.000 0.288 70 C C 1.945 176.504 174.990 -0.718 0.000 1.395 70 C CA 0.013 58.807 59.018 -0.373 0.000 1.792 70 C CB -2.065 25.454 27.740 -0.368 0.000 1.847 70 C HN 0.393 nan 8.230 nan 0.000 0.534 71 F N 1.964 121.820 119.950 -0.156 0.000 2.797 71 F HA 0.434 4.959 4.527 -0.004 0.000 0.302 71 F C 1.826 177.572 175.800 -0.089 0.000 1.130 71 F CA 0.154 58.100 58.000 -0.090 0.000 1.387 71 F CB -0.701 38.303 39.000 0.005 0.000 1.107 71 F HN 0.217 nan 8.300 nan 0.000 0.577 72 A N 1.201 124.017 122.820 -0.007 0.000 2.483 72 A HA 0.137 4.456 4.320 -0.003 0.000 0.238 72 A C 0.750 178.356 177.584 0.036 0.000 1.070 72 A CA -0.360 51.656 52.037 -0.035 0.000 0.770 72 A CB 0.048 19.032 19.000 -0.028 0.000 1.008 72 A HN 0.387 nan 8.150 nan 0.000 0.497 73 R N 2.084 122.563 120.500 -0.036 0.000 2.220 73 R HA 0.289 4.627 4.340 -0.003 0.000 0.340 73 R C -1.603 174.645 176.300 -0.087 0.000 1.076 73 R CA -0.133 55.958 56.100 -0.014 0.000 0.920 73 R CB 0.027 30.311 30.300 -0.028 0.000 1.062 73 R HN 0.670 nan 8.270 nan 0.000 0.469 74 Y N 6.327 126.576 120.300 -0.086 0.000 2.404 74 Y HA 0.245 4.796 4.550 0.002 0.000 0.344 74 Y C -1.663 174.159 175.900 -0.130 0.000 0.995 74 Y CA -2.102 55.931 58.100 -0.111 0.000 1.201 74 Y CB 0.928 39.326 38.460 -0.103 0.000 1.151 74 Y HN 0.587 nan 8.280 nan 0.000 0.517 75 P HA -0.081 nan 4.420 nan 0.000 0.267 75 P C 0.533 177.782 177.300 -0.086 0.000 1.201 75 P CA 0.249 63.291 63.100 -0.097 0.000 0.775 75 P CB 0.814 32.410 31.700 -0.174 0.000 0.854 76 D N 1.146 121.544 120.400 -0.003 0.000 2.133 76 D HA -0.287 4.352 4.640 -0.003 0.000 0.192 76 D C 1.557 177.868 176.300 0.018 0.000 1.001 76 D CA 1.462 55.472 54.000 0.016 0.000 0.844 76 D CB -0.203 40.624 40.800 0.046 0.000 0.944 76 D HN 0.588 nan 8.370 nan 0.000 0.447 77 H N -0.628 118.455 119.070 0.022 0.000 2.545 77 H HA -0.024 4.529 4.556 -0.005 0.000 0.282 77 H C 1.350 176.716 175.328 0.064 0.000 1.020 77 H CA 0.716 56.783 56.048 0.030 0.000 1.243 77 H CB -0.348 29.430 29.762 0.026 0.000 1.377 77 H HN 0.345 nan 8.280 nan 0.000 0.581 78 M N 0.347 119.741 119.600 -0.343 0.000 2.333 78 M HA 0.101 4.579 4.480 -0.003 0.000 0.257 78 M C 1.306 177.607 176.300 0.002 0.000 1.078 78 M CA -0.214 55.029 55.300 -0.096 0.000 1.005 78 M CB 0.559 33.058 32.600 -0.169 0.000 1.444 78 M HN -0.083 nan 8.290 nan 0.000 0.496 79 K N 0.860 121.220 120.400 -0.066 0.000 2.218 79 K HA -0.171 4.148 4.320 -0.003 0.000 0.205 79 K C 1.422 177.881 176.600 -0.235 0.000 1.046 79 K CA 1.356 57.568 56.287 -0.126 0.000 0.933 79 K CB -0.288 32.159 32.500 -0.089 0.000 0.728 79 K HN 0.534 nan 8.250 nan 0.000 0.454 80 Q N -0.329 119.285 119.800 -0.310 0.000 2.488 80 Q HA -0.079 4.259 4.340 -0.003 0.000 0.211 80 Q C 0.699 176.344 176.000 -0.591 0.000 0.967 80 Q CA 0.642 56.181 55.803 -0.439 0.000 0.926 80 Q CB 0.132 28.618 28.738 -0.420 0.000 0.992 80 Q HN 0.441 nan 8.270 nan 0.000 0.506 81 H N -1.029 117.926 119.070 -0.192 0.000 2.542 81 H HA 0.112 4.667 4.556 -0.002 0.000 0.283 81 H C -0.349 174.762 175.328 -0.361 0.000 1.059 81 H CA 0.004 55.917 56.048 -0.226 0.000 1.162 81 H CB 0.510 30.103 29.762 -0.280 0.000 1.539 81 H HN 0.076 nan 8.280 nan 0.000 0.543 82 D N 0.948 121.039 120.400 -0.514 0.000 2.500 82 D HA -0.047 4.591 4.640 -0.003 0.000 0.219 82 D C 1.050 177.118 176.300 -0.387 0.000 1.137 82 D CA -0.580 52.912 54.000 -0.846 0.000 0.946 82 D CB -0.371 39.773 40.800 -1.093 0.000 1.022 82 D HN 0.063 nan 8.370 nan 0.000 0.518 83 F N 3.138 122.821 119.950 -0.445 0.000 2.126 83 F HA -0.184 4.341 4.527 -0.004 0.000 0.299 83 F C 1.122 176.695 175.800 -0.378 0.000 1.096 83 F CA 1.512 59.241 58.000 -0.453 0.000 1.255 83 F CB -0.195 38.411 39.000 -0.657 0.000 0.997 83 F HN 0.216 nan 8.300 nan 0.000 0.479 84 F N 0.987 120.816 119.950 -0.203 0.000 2.146 84 F HA -0.093 4.432 4.527 -0.003 0.000 0.298 84 F C 2.353 178.041 175.800 -0.186 0.000 1.096 84 F CA 1.585 59.437 58.000 -0.247 0.000 1.275 84 F CB -0.996 37.969 39.000 -0.058 0.000 1.008 84 F HN -0.145 nan 8.300 nan 0.000 0.480 85 K N 0.244 120.591 120.400 -0.088 0.000 2.148 85 K HA -0.126 4.192 4.320 -0.003 0.000 0.204 85 K C 2.275 178.852 176.600 -0.038 0.000 1.050 85 K CA 1.542 57.767 56.287 -0.103 0.000 0.942 85 K CB -0.458 31.901 32.500 -0.234 0.000 0.724 85 K HN 0.330 nan 8.250 nan 0.000 0.446 86 S N 1.016 116.603 115.700 -0.190 0.000 2.402 86 S HA -0.084 4.384 4.470 -0.003 0.000 0.229 86 S C 2.200 176.698 174.600 -0.169 0.000 1.021 86 S CA 0.913 59.004 58.200 -0.182 0.000 0.974 86 S CB -0.171 62.890 63.200 -0.231 0.000 0.800 86 S HN 0.275 nan 8.310 nan 0.000 0.484 87 A N 1.302 123.966 122.820 -0.261 0.000 2.119 87 A HA 0.301 4.619 4.320 -0.003 0.000 0.217 87 A C 1.146 178.751 177.584 0.035 0.000 1.153 87 A CA 0.510 52.457 52.037 -0.150 0.000 0.692 87 A CB -0.447 18.437 19.000 -0.193 0.000 0.799 87 A HN 0.499 nan 8.150 nan 0.000 0.458 88 M N -0.314 119.353 119.600 0.111 0.000 2.247 88 M HA 0.221 4.700 4.480 -0.003 0.000 0.326 88 M C -1.728 174.636 176.300 0.107 0.000 1.134 88 M CA -2.406 53.025 55.300 0.219 0.000 1.136 88 M CB 0.158 33.040 32.600 0.470 0.000 1.454 88 M HN -0.041 nan 8.290 nan 0.000 0.467 89 P HA 0.042 nan 4.420 nan 0.000 0.245 89 P C 0.365 177.774 177.300 0.183 0.000 1.206 89 P CA 0.779 64.002 63.100 0.205 0.000 0.781 89 P CB 0.270 31.975 31.700 0.009 0.000 0.994 90 E N 0.492 120.752 120.200 0.100 0.000 2.153 90 E HA 0.145 4.493 4.350 -0.003 0.000 0.194 90 E C 1.404 178.047 176.600 0.071 0.000 0.988 90 E CA 1.231 57.676 56.400 0.076 0.000 0.811 90 E CB -0.756 28.976 29.700 0.055 0.000 0.746 90 E HN 0.332 nan 8.360 nan 0.000 0.466 91 G N -0.521 108.326 108.800 0.079 0.000 2.610 91 G HA2 -0.095 3.864 3.960 -0.003 0.000 0.304 91 G HA3 -0.095 3.864 3.960 -0.003 0.000 0.304 91 G C -1.046 173.914 174.900 0.100 0.000 1.309 91 G CA -0.510 44.600 45.100 0.016 0.000 0.906 91 G HN 0.283 nan 8.290 nan 0.000 0.521 92 Y N -2.904 117.467 120.300 0.119 0.000 2.581 92 Y HA 0.768 5.317 4.550 -0.003 0.000 0.345 92 Y C -0.056 175.953 175.900 0.182 0.000 1.036 92 Y CA -1.628 56.578 58.100 0.176 0.000 1.042 92 Y CB 1.163 39.791 38.460 0.280 0.000 1.289 92 Y HN 0.718 nan 8.280 nan 0.000 0.471 93 V N 2.810 122.965 119.914 0.402 0.000 2.498 93 V HA 0.305 4.423 4.120 -0.003 0.000 0.279 93 V C -0.397 175.947 176.094 0.417 0.000 1.048 93 V CA -0.401 62.085 62.300 0.309 0.000 0.967 93 V CB 1.122 33.068 31.823 0.205 0.000 0.988 93 V HN 0.846 nan 8.190 nan 0.000 0.473 94 Q N 3.754 123.777 119.800 0.371 0.000 2.341 94 Q HA 0.497 4.836 4.340 -0.003 0.000 0.268 94 Q C -0.934 175.197 176.000 0.218 0.000 1.013 94 Q CA -0.462 55.545 55.803 0.339 0.000 0.798 94 Q CB 1.528 30.521 28.738 0.425 0.000 1.253 94 Q HN 0.814 nan 8.270 nan 0.000 0.457 95 E N 3.054 123.361 120.200 0.177 0.000 2.238 95 E HA 0.553 4.901 4.350 -0.003 0.000 0.267 95 E C -1.028 175.643 176.600 0.119 0.000 0.887 95 E CA -0.795 55.681 56.400 0.126 0.000 0.769 95 E CB 1.996 31.756 29.700 0.100 0.000 1.187 95 E HN 0.419 nan 8.360 nan 0.000 0.416 96 R N 0.992 121.544 120.500 0.086 0.000 2.808 96 R HA 0.546 4.885 4.340 -0.003 0.000 0.272 96 R C -1.025 175.268 176.300 -0.011 0.000 0.995 96 R CA -0.871 55.265 56.100 0.060 0.000 0.917 96 R CB 2.410 32.746 30.300 0.060 0.000 1.217 96 R HN 0.406 nan 8.270 nan 0.000 0.471 97 T N 2.301 116.822 114.554 -0.055 0.000 2.792 97 T HA 0.522 4.870 4.350 -0.003 0.000 0.280 97 T C -0.101 174.357 174.700 -0.403 0.000 0.990 97 T CA -0.486 61.444 62.100 -0.283 0.000 0.960 97 T CB 0.992 69.599 68.868 -0.435 0.000 0.939 97 T HN 0.311 nan 8.240 nan 0.000 0.439 98 I N 3.576 123.822 120.570 -0.539 0.000 2.382 98 I HA 0.393 4.561 4.170 -0.003 0.000 0.285 98 I C -0.983 174.700 176.117 -0.723 0.000 1.007 98 I CA -0.735 60.152 61.300 -0.688 0.000 1.142 98 I CB 1.005 38.533 38.000 -0.786 0.000 1.289 98 I HN 0.540 nan 8.210 nan 0.000 0.453 99 F N 6.102 125.818 119.950 -0.390 0.000 2.371 99 F HA 0.395 4.919 4.527 -0.004 0.000 0.363 99 F C -0.080 175.486 175.800 -0.389 0.000 1.122 99 F CA -0.461 57.373 58.000 -0.278 0.000 1.129 99 F CB 0.464 39.383 39.000 -0.135 0.000 1.173 99 F HN 0.232 nan 8.300 nan 0.000 0.489 100 F N 2.981 122.900 119.950 -0.052 0.000 2.413 100 F HA 0.241 4.766 4.527 -0.003 0.000 0.359 100 F C 0.680 176.470 175.800 -0.017 0.000 1.122 100 F CA -0.897 57.078 58.000 -0.042 0.000 1.160 100 F CB 0.679 39.649 39.000 -0.051 0.000 1.146 100 F HN 0.294 nan 8.300 nan 0.000 0.514 101 K N 4.027 124.497 120.400 0.116 0.000 2.504 101 K HA -0.086 4.233 4.320 -0.003 0.000 0.278 101 K C 0.267 176.910 176.600 0.071 0.000 1.025 101 K CA 0.580 56.907 56.287 0.067 0.000 1.093 101 K CB -0.060 32.462 32.500 0.038 0.000 0.873 101 K HN 0.663 nan 8.250 nan 0.000 0.483 102 D N 1.868 122.288 120.400 0.033 0.000 2.945 102 D HA -0.212 4.426 4.640 -0.003 0.000 0.225 102 D C -0.449 175.861 176.300 0.015 0.000 1.158 102 D CA 1.482 55.493 54.000 0.018 0.000 0.805 102 D CB -0.629 40.184 40.800 0.021 0.000 1.098 102 D HN 0.747 nan 8.370 nan 0.000 0.426 103 D N -2.124 118.279 120.400 0.004 0.000 3.057 103 D HA 0.535 5.173 4.640 -0.003 0.000 0.328 103 D C 0.602 176.743 176.300 -0.266 0.000 1.317 103 D CA 0.260 54.224 54.000 -0.061 0.000 0.973 103 D CB 0.599 41.425 40.800 0.043 0.000 1.424 103 D HN 0.008 nan 8.370 nan 0.000 0.569 104 G N -0.759 107.551 108.800 -0.817 0.000 2.508 104 G HA2 0.496 4.454 3.960 -0.003 0.000 0.278 104 G HA3 0.496 4.454 3.960 -0.003 0.000 0.278 104 G C -0.487 173.852 174.900 -0.935 0.000 1.389 104 G CA -0.270 43.984 45.100 -1.410 0.000 1.050 104 G HN 0.651 nan 8.290 nan 0.000 0.522 105 N N -2.775 115.518 118.700 -0.677 0.000 2.229 105 N HA 0.459 5.198 4.740 -0.003 0.000 0.298 105 N C -1.718 173.951 175.510 0.265 0.000 1.114 105 N CA -0.838 52.115 53.050 -0.162 0.000 0.776 105 N CB 1.577 39.868 38.487 -0.328 0.000 1.501 105 N HN 0.313 nan 8.380 nan 0.000 0.474 106 Y N 0.229 120.641 120.300 0.187 0.000 2.352 106 Y HA 0.492 5.041 4.550 -0.003 0.000 0.326 106 Y C 0.024 175.880 175.900 -0.074 0.000 1.166 106 Y CA -0.983 57.194 58.100 0.127 0.000 1.182 106 Y CB 1.371 39.919 38.460 0.146 0.000 1.216 106 Y HN 0.455 nan 8.280 nan 0.000 0.474 107 K N 1.480 121.955 120.400 0.124 0.000 2.426 107 K HA 0.533 4.851 4.320 -0.003 0.000 0.254 107 K C -0.827 175.785 176.600 0.019 0.000 0.936 107 K CA -0.740 55.556 56.287 0.014 0.000 0.801 107 K CB 1.815 34.309 32.500 -0.010 0.000 1.139 107 K HN 0.704 nan 8.250 nan 0.000 0.424 108 T N -0.124 114.441 114.554 0.020 0.000 2.861 108 T HA 0.479 4.828 4.350 -0.003 0.000 0.287 108 T C -0.597 174.128 174.700 0.041 0.000 1.003 108 T CA -1.001 61.110 62.100 0.019 0.000 0.977 108 T CB 1.668 70.552 68.868 0.027 0.000 0.996 108 T HN 0.508 nan 8.240 nan 0.000 0.448 109 R N 1.732 122.255 120.500 0.038 0.000 2.439 109 R HA 0.716 5.055 4.340 -0.003 0.000 0.310 109 R C -1.251 175.091 176.300 0.071 0.000 0.955 109 R CA -0.618 55.519 56.100 0.062 0.000 0.853 109 R CB 1.420 31.751 30.300 0.051 0.000 1.171 109 R HN 0.962 nan 8.270 nan 0.000 0.449 110 A N 3.768 126.651 122.820 0.105 0.000 2.374 110 A HA 0.509 4.828 4.320 -0.003 0.000 0.317 110 A C -1.144 176.504 177.584 0.107 0.000 1.094 110 A CA -0.723 51.379 52.037 0.109 0.000 0.765 110 A CB 1.590 20.675 19.000 0.142 0.000 1.268 110 A HN 0.783 nan 8.150 nan 0.000 0.438 111 E N 0.684 120.924 120.200 0.066 0.000 2.176 111 E HA 0.513 4.861 4.350 -0.003 0.000 0.267 111 E C -1.431 175.142 176.600 -0.045 0.000 0.893 111 E CA -0.638 55.777 56.400 0.025 0.000 0.761 111 E CB 2.248 31.964 29.700 0.028 0.000 1.133 111 E HN 0.352 nan 8.360 nan 0.000 0.409 112 V N 4.522 124.323 119.914 -0.188 0.000 2.378 112 V HA 0.448 4.566 4.120 -0.003 0.000 0.288 112 V C -0.231 175.664 176.094 -0.332 0.000 1.016 112 V CA -0.564 61.547 62.300 -0.314 0.000 0.840 112 V CB 0.892 32.369 31.823 -0.577 0.000 0.994 112 V HN 0.676 nan 8.190 nan 0.000 0.431 113 K N 3.343 123.617 120.400 -0.210 0.000 2.607 113 K HA 0.599 4.918 4.320 -0.003 0.000 0.287 113 K C -1.543 174.958 176.600 -0.165 0.000 0.996 113 K CA -0.925 55.284 56.287 -0.130 0.000 0.876 113 K CB 1.490 33.972 32.500 -0.029 0.000 1.496 113 K HN 0.203 nan 8.250 nan 0.000 0.415 114 F N 1.365 121.300 119.950 -0.025 0.000 2.429 114 F HA 0.218 4.743 4.527 -0.003 0.000 0.348 114 F C 0.471 176.260 175.800 -0.017 0.000 1.109 114 F CA 0.135 58.118 58.000 -0.028 0.000 1.232 114 F CB 1.002 39.966 39.000 -0.061 0.000 1.157 114 F HN 0.325 nan 8.300 nan 0.000 0.564 115 E N 2.688 122.987 120.200 0.164 0.000 2.255 115 E HA 0.360 4.708 4.350 -0.003 0.000 0.245 115 E C 0.664 177.336 176.600 0.119 0.000 0.909 115 E CA 0.022 56.485 56.400 0.104 0.000 0.747 115 E CB 1.083 30.815 29.700 0.053 0.000 1.215 115 E HN 0.823 nan 8.360 nan 0.000 0.424 116 G N 4.477 113.339 108.800 0.104 0.000 2.561 116 G HA2 -0.351 3.607 3.960 -0.003 0.000 0.289 116 G HA3 -0.351 3.607 3.960 -0.003 0.000 0.289 116 G C 0.524 175.488 174.900 0.108 0.000 1.169 116 G CA 0.364 45.505 45.100 0.068 0.000 0.980 116 G HN 0.494 nan 8.290 nan 0.000 0.550 117 D N 1.310 121.766 120.400 0.093 0.000 2.349 117 D HA 0.225 4.864 4.640 -0.003 0.000 0.215 117 D C 1.090 177.542 176.300 0.253 0.000 1.016 117 D CA 1.234 55.300 54.000 0.111 0.000 0.870 117 D CB 0.065 40.893 40.800 0.047 0.000 0.917 117 D HN 0.356 nan 8.370 nan 0.000 0.524 118 T N 1.590 116.276 114.554 0.221 0.000 2.795 118 T HA 0.241 4.589 4.350 -0.003 0.000 0.282 118 T C -0.043 174.663 174.700 0.010 0.000 0.980 118 T CA -0.633 61.540 62.100 0.121 0.000 1.012 118 T CB 1.925 70.825 68.868 0.053 0.000 0.936 118 T HN -0.099 nan 8.240 nan 0.000 0.457 119 L N 5.589 126.732 121.223 -0.134 0.000 2.261 119 L HA 0.472 4.810 4.340 -0.003 0.000 0.289 119 L C -0.783 176.005 176.870 -0.138 0.000 1.059 119 L CA -0.238 54.359 54.840 -0.404 0.000 0.816 119 L CB 0.395 42.256 42.059 -0.330 0.000 1.191 119 L HN 0.397 nan 8.230 nan 0.000 0.431 120 V N 5.430 125.258 119.914 -0.144 0.000 2.472 120 V HA 0.361 4.479 4.120 -0.003 0.000 0.290 120 V C 0.080 176.160 176.094 -0.024 0.000 1.037 120 V CA -0.782 61.490 62.300 -0.046 0.000 0.908 120 V CB 1.772 33.580 31.823 -0.025 0.000 0.985 120 V HN 0.778 nan 8.190 nan 0.000 0.454 121 N N 4.238 122.964 118.700 0.042 0.000 2.626 121 N HA 0.329 5.067 4.740 -0.003 0.000 0.249 121 N C -0.585 174.987 175.510 0.104 0.000 1.021 121 N CA -0.474 52.625 53.050 0.081 0.000 0.886 121 N CB 0.783 39.364 38.487 0.157 0.000 1.149 121 N HN 0.582 nan 8.380 nan 0.000 0.517 122 R N 3.265 123.808 120.500 0.072 0.000 2.229 122 R HA 0.527 4.865 4.340 -0.003 0.000 0.328 122 R C -0.369 175.980 176.300 0.082 0.000 1.009 122 R CA -0.460 55.686 56.100 0.076 0.000 0.864 122 R CB 1.109 31.438 30.300 0.049 0.000 1.085 122 R HN 0.491 nan 8.270 nan 0.000 0.453 123 I N 1.806 122.431 120.570 0.092 0.000 2.608 123 I HA 0.289 4.458 4.170 -0.003 0.000 0.295 123 I C -0.355 175.777 176.117 0.025 0.000 1.049 123 I CA -0.756 60.589 61.300 0.074 0.000 1.063 123 I CB 2.478 40.542 38.000 0.107 0.000 1.248 123 I HN 0.421 nan 8.210 nan 0.000 0.424 124 E N 5.620 125.819 120.200 -0.003 0.000 2.199 124 E HA 0.656 5.005 4.350 -0.003 0.000 0.269 124 E C -1.306 175.249 176.600 -0.075 0.000 0.899 124 E CA -0.765 55.605 56.400 -0.050 0.000 0.772 124 E CB 3.137 32.815 29.700 -0.035 0.000 1.155 124 E HN 0.376 nan 8.360 nan 0.000 0.408 125 L N 2.374 123.509 121.223 -0.147 0.000 2.381 125 L HA 0.518 4.857 4.340 -0.003 0.000 0.274 125 L C -1.477 175.291 176.870 -0.170 0.000 0.988 125 L CA -0.782 53.953 54.840 -0.176 0.000 0.824 125 L CB 0.994 42.885 42.059 -0.281 0.000 1.263 125 L HN 0.263 nan 8.230 nan 0.000 0.410 126 K N 3.761 124.112 120.400 -0.082 0.000 2.323 126 K HA 0.646 4.965 4.320 -0.003 0.000 0.259 126 K C -0.436 176.223 176.600 0.098 0.000 0.947 126 K CA -0.525 55.751 56.287 -0.019 0.000 0.819 126 K CB 2.023 34.527 32.500 0.005 0.000 1.109 126 K HN 0.777 nan 8.250 nan 0.000 0.429 127 G N 3.004 111.912 108.800 0.181 0.000 2.415 127 G HA2 0.728 4.687 3.960 -0.003 0.000 0.327 127 G HA3 0.728 4.687 3.960 -0.003 0.000 0.327 127 G C -0.252 174.921 174.900 0.455 0.000 1.182 127 G CA -0.630 44.794 45.100 0.540 0.000 0.924 127 G HN 0.590 nan 8.290 nan 0.000 0.470 128 I N -1.268 119.552 120.570 0.416 0.000 3.074 128 I HA 0.628 4.796 4.170 -0.003 0.000 0.310 128 I C -0.278 175.829 176.117 -0.018 0.000 1.153 128 I CA -0.935 60.485 61.300 0.200 0.000 0.993 128 I CB 2.590 40.641 38.000 0.085 0.000 1.237 128 I HN 0.488 nan 8.210 nan 0.000 0.443 129 D N 1.415 121.816 120.400 0.002 0.000 3.012 129 D HA -0.189 4.449 4.640 -0.003 0.000 0.222 129 D C -0.523 175.649 176.300 -0.214 0.000 1.167 129 D CA 1.066 55.003 54.000 -0.105 0.000 0.854 129 D CB -0.776 39.932 40.800 -0.153 0.000 1.107 129 D HN 0.410 nan 8.370 nan 0.000 0.421 130 F N 0.964 120.927 119.950 0.022 0.000 2.418 130 F HA 0.190 4.715 4.527 -0.004 0.000 0.341 130 F C 1.592 177.387 175.800 -0.009 0.000 1.120 130 F CA 0.083 58.077 58.000 -0.011 0.000 1.232 130 F CB 0.580 39.561 39.000 -0.031 0.000 1.175 130 F HN -0.378 nan 8.300 nan 0.000 0.569 131 K N 2.838 123.339 120.400 0.168 0.000 2.312 131 K HA 0.045 4.363 4.320 -0.003 0.000 0.287 131 K C 0.862 177.513 176.600 0.085 0.000 1.062 131 K CA -0.427 55.914 56.287 0.091 0.000 0.934 131 K CB 0.878 33.408 32.500 0.050 0.000 1.027 131 K HN 0.508 nan 8.250 nan 0.000 0.478 132 E N 2.114 122.360 120.200 0.076 0.000 2.257 132 E HA -0.269 4.080 4.350 -0.003 0.000 0.229 132 E C 0.769 177.375 176.600 0.011 0.000 1.089 132 E CA 2.083 58.514 56.400 0.052 0.000 0.947 132 E CB -0.060 29.669 29.700 0.049 0.000 0.808 132 E HN 0.770 nan 8.360 nan 0.000 0.471 133 D N -1.527 118.880 120.400 0.013 0.000 2.571 133 D HA 0.194 4.832 4.640 -0.003 0.000 0.239 133 D C 0.890 177.189 176.300 -0.002 0.000 1.267 133 D CA 0.259 54.261 54.000 0.002 0.000 0.823 133 D CB -0.448 40.359 40.800 0.012 0.000 1.056 133 D HN 0.079 nan 8.370 nan 0.000 0.494 134 G N 0.478 109.278 108.800 -0.001 0.000 2.516 134 G HA2 0.007 3.965 3.960 -0.003 0.000 0.276 134 G HA3 0.007 3.965 3.960 -0.003 0.000 0.276 134 G C 0.963 175.842 174.900 -0.035 0.000 1.390 134 G CA -0.495 44.605 45.100 -0.001 0.000 1.050 134 G HN -0.025 nan 8.290 nan 0.000 0.519 135 N N -0.860 117.821 118.700 -0.032 0.000 2.289 135 N HA -0.095 4.643 4.740 -0.003 0.000 0.184 135 N C 2.000 177.414 175.510 -0.160 0.000 1.016 135 N CA 0.868 53.883 53.050 -0.058 0.000 0.872 135 N CB -0.061 38.416 38.487 -0.017 0.000 0.973 135 N HN 0.375 nan 8.380 nan 0.000 0.433 136 I N 0.395 120.824 120.570 -0.236 0.000 2.594 136 I HA -0.037 4.131 4.170 -0.003 0.000 0.237 136 I C 2.139 177.942 176.117 -0.523 0.000 1.071 136 I CA 0.455 61.487 61.300 -0.446 0.000 1.427 136 I CB -0.321 37.304 38.000 -0.625 0.000 1.218 136 I HN -0.070 nan 8.210 nan 0.000 0.444 137 L N 0.348 121.329 121.223 -0.403 0.000 2.291 137 L HA -0.026 4.313 4.340 -0.003 0.000 0.214 137 L C 2.101 178.789 176.870 -0.302 0.000 1.120 137 L CA 1.063 55.657 54.840 -0.411 0.000 0.799 137 L CB -0.731 41.183 42.059 -0.240 0.000 0.925 137 L HN 0.412 nan 8.230 nan 0.000 0.446 138 G N -2.855 105.830 108.800 -0.192 0.000 2.985 138 G HA2 -0.058 3.901 3.960 -0.003 0.000 0.209 138 G HA3 -0.058 3.901 3.960 -0.003 0.000 0.209 138 G C 0.316 175.225 174.900 0.015 0.000 1.165 138 G CA -0.267 44.799 45.100 -0.057 0.000 0.776 138 G HN 0.540 nan 8.290 nan 0.000 0.541 139 H N -0.275 118.723 119.070 -0.119 0.000 2.677 139 H HA -0.115 4.439 4.556 -0.003 0.000 0.321 139 H C 0.593 175.891 175.328 -0.050 0.000 1.171 139 H CA 1.270 57.258 56.048 -0.099 0.000 1.139 139 H CB -1.194 28.511 29.762 -0.096 0.000 1.515 139 H HN 0.502 nan 8.280 nan 0.000 0.423 140 K N 0.674 121.084 120.400 0.016 0.000 2.397 140 K HA 0.288 4.606 4.320 -0.003 0.000 0.202 140 K C 0.673 177.297 176.600 0.039 0.000 1.022 140 K CA 0.003 56.308 56.287 0.030 0.000 1.141 140 K CB 1.062 33.572 32.500 0.016 0.000 0.857 140 K HN 0.166 nan 8.250 nan 0.000 0.514 141 L N 1.986 123.231 121.223 0.037 0.000 2.289 141 L HA 0.249 4.588 4.340 -0.003 0.000 0.285 141 L C 0.371 177.310 176.870 0.116 0.000 1.049 141 L CA -0.669 54.206 54.840 0.059 0.000 0.804 141 L CB 1.123 43.183 42.059 0.000 0.000 1.195 141 L HN 0.098 nan 8.230 nan 0.000 0.428 142 E N 1.259 121.534 120.200 0.126 0.000 2.418 142 E HA -0.088 4.260 4.350 -0.003 0.000 0.261 142 E C -0.981 175.755 176.600 0.227 0.000 1.070 142 E CA 0.063 56.559 56.400 0.159 0.000 0.931 142 E CB 0.686 30.461 29.700 0.126 0.000 0.954 142 E HN 0.347 nan 8.360 nan 0.000 0.439 143 Y N 4.522 124.890 120.300 0.112 0.000 2.724 143 Y HA 0.092 4.642 4.550 -0.000 0.000 0.332 143 Y C -0.699 175.288 175.900 0.146 0.000 1.276 143 Y CA -0.292 57.891 58.100 0.138 0.000 1.597 143 Y CB -0.745 37.776 38.460 0.103 0.000 1.584 143 Y HN 0.489 nan 8.280 nan 0.000 0.478 144 N N 0.952 119.682 118.700 0.051 0.000 3.277 144 N HA 0.407 5.145 4.740 -0.003 0.000 0.278 144 N C -2.328 173.290 175.510 0.180 0.000 1.544 144 N CA -1.038 52.054 53.050 0.070 0.000 0.869 144 N CB 1.355 39.899 38.487 0.096 0.000 1.584 144 N HN 0.132 nan 8.380 nan 0.000 0.564 145 Y N -0.829 119.504 120.300 0.054 0.000 2.424 145 Y HA 0.404 4.951 4.550 -0.005 0.000 0.323 145 Y C -1.551 174.399 175.900 0.082 0.000 1.174 145 Y CA -0.739 57.424 58.100 0.105 0.000 1.060 145 Y CB 1.606 40.124 38.460 0.097 0.000 1.314 145 Y HN 0.569 nan 8.280 nan 0.000 0.439 146 N N 2.228 120.934 118.700 0.010 0.000 2.508 146 N HA 0.352 5.090 4.740 -0.003 0.000 0.285 146 N C -0.743 174.707 175.510 -0.100 0.000 1.144 146 N CA -0.380 52.617 53.050 -0.089 0.000 0.978 146 N CB 1.712 40.030 38.487 -0.282 0.000 1.180 146 N HN 0.489 nan 8.380 nan 0.000 0.484 147 S N 0.439 116.044 115.700 -0.158 0.000 2.585 147 S HA 0.244 4.712 4.470 -0.003 0.000 0.273 147 S C -0.566 173.828 174.600 -0.342 0.000 1.339 147 S CA -0.090 58.056 58.200 -0.090 0.000 1.028 147 S CB 0.134 63.324 63.200 -0.015 0.000 0.906 147 S HN 0.497 nan 8.310 nan 0.000 0.528 148 H N 0.263 119.378 119.070 0.075 0.000 3.099 148 H HA 0.268 4.828 4.556 0.007 0.000 0.342 148 H C -0.816 174.494 175.328 -0.031 0.000 1.054 148 H CA -0.552 55.500 56.048 0.005 0.000 1.328 148 H CB 0.941 30.691 29.762 -0.020 0.000 1.876 148 H HN 0.585 nan 8.280 nan 0.000 0.495 149 N N 1.710 120.396 118.700 -0.024 0.000 2.520 149 N HA 0.307 5.046 4.740 -0.003 0.000 0.273 149 N C -0.888 174.351 175.510 -0.451 0.000 1.155 149 N CA -0.327 52.562 53.050 -0.267 0.000 0.967 149 N CB 1.464 39.566 38.487 -0.643 0.000 1.092 149 N HN 0.058 nan 8.380 nan 0.000 0.457 150 V N 3.446 123.058 119.914 -0.504 0.000 2.384 150 V HA 0.243 4.362 4.120 -0.003 0.000 0.287 150 V C -0.971 174.859 176.094 -0.441 0.000 1.020 150 V CA -0.649 61.344 62.300 -0.512 0.000 0.850 150 V CB 0.324 31.824 31.823 -0.538 0.000 0.987 150 V HN 0.539 nan 8.190 nan 0.000 0.436 151 Y N 5.029 125.338 120.300 0.016 0.000 2.335 151 Y HA 0.597 5.142 4.550 -0.008 0.000 0.339 151 Y C 0.281 176.172 175.900 -0.015 0.000 0.987 151 Y CA -0.551 57.563 58.100 0.024 0.000 1.140 151 Y CB 1.067 39.542 38.460 0.026 0.000 1.173 151 Y HN 0.441 nan 8.280 nan 0.000 0.486 152 I N 5.756 126.314 120.570 -0.020 0.000 2.359 152 I HA 0.447 4.615 4.170 -0.003 0.000 0.294 152 I C -0.177 175.923 176.117 -0.027 0.000 0.987 152 I CA -0.630 60.623 61.300 -0.078 0.000 1.225 152 I CB 1.008 38.834 38.000 -0.290 0.000 1.366 152 I HN 0.592 nan 8.210 nan 0.000 0.466 153 M N 4.491 124.094 119.600 0.005 0.000 2.572 153 M HA 0.786 5.264 4.480 -0.003 0.000 0.299 153 M C -0.682 175.603 176.300 -0.026 0.000 1.205 153 M CA -0.910 54.401 55.300 0.017 0.000 0.876 153 M CB 1.946 34.566 32.600 0.034 0.000 1.728 153 M HN 0.467 nan 8.290 nan 0.000 0.458 154 A N 0.865 123.679 122.820 -0.010 0.000 2.483 154 A HA 0.262 4.580 4.320 -0.003 0.000 0.238 154 A C -0.467 177.088 177.584 -0.049 0.000 1.070 154 A CA 0.183 52.193 52.037 -0.045 0.000 0.770 154 A CB -0.047 18.951 19.000 -0.003 0.000 1.008 154 A HN 0.827 nan 8.150 nan 0.000 0.497 155 D N 1.196 121.547 120.400 -0.081 0.000 2.441 155 D HA 0.249 4.887 4.640 -0.003 0.000 0.287 155 D C 0.822 177.098 176.300 -0.041 0.000 1.198 155 D CA -0.257 53.709 54.000 -0.056 0.000 0.894 155 D CB 0.286 41.042 40.800 -0.074 0.000 1.070 155 D HN 0.562 nan 8.370 nan 0.000 0.499 156 K N 0.500 120.890 120.400 -0.017 0.000 2.097 156 K HA -0.142 4.176 4.320 -0.003 0.000 0.205 156 K C 1.632 178.235 176.600 0.005 0.000 1.050 156 K CA 0.992 57.278 56.287 -0.003 0.000 0.938 156 K CB 0.208 32.712 32.500 0.007 0.000 0.718 156 K HN 0.356 nan 8.250 nan 0.000 0.442 157 Q N 1.034 120.837 119.800 0.005 0.000 2.368 157 Q HA -0.108 4.231 4.340 -0.003 0.000 0.210 157 Q C 0.946 176.953 176.000 0.013 0.000 0.982 157 Q CA 1.148 56.957 55.803 0.010 0.000 0.884 157 Q CB -0.071 28.672 28.738 0.009 0.000 0.933 157 Q HN 0.226 nan 8.270 nan 0.000 0.460 158 K N 0.231 120.635 120.400 0.007 0.000 2.414 158 K HA 0.095 4.414 4.320 -0.003 0.000 0.204 158 K C -0.154 176.459 176.600 0.022 0.000 1.026 158 K CA -0.187 56.108 56.287 0.014 0.000 1.108 158 K CB 0.450 32.955 32.500 0.008 0.000 0.855 158 K HN 0.036 nan 8.250 nan 0.000 0.517 159 N N 0.976 119.689 118.700 0.023 0.000 2.696 159 N HA -0.191 4.548 4.740 -0.003 0.000 0.249 159 N C -0.463 175.080 175.510 0.056 0.000 1.090 159 N CA 1.146 54.226 53.050 0.050 0.000 0.716 159 N CB -0.828 37.705 38.487 0.077 0.000 1.020 159 N HN 0.507 nan 8.380 nan 0.000 0.548 160 G N -1.223 107.528 108.800 -0.083 0.000 2.947 160 G HA2 0.714 4.672 3.960 -0.003 0.000 0.293 160 G HA3 0.714 4.672 3.960 -0.003 0.000 0.293 160 G C -0.580 174.012 174.900 -0.514 0.000 1.243 160 G CA -0.315 44.572 45.100 -0.355 0.000 0.802 160 G HN 0.559 nan 8.290 nan 0.000 0.560 161 I N -2.517 117.655 120.570 -0.664 0.000 3.002 161 I HA 0.819 4.987 4.170 -0.003 0.000 0.310 161 I C -1.156 174.835 176.117 -0.210 0.000 1.087 161 I CA -1.249 59.781 61.300 -0.451 0.000 1.017 161 I CB 2.592 40.217 38.000 -0.625 0.000 1.226 161 I HN 0.328 nan 8.210 nan 0.000 0.443 162 K N 3.031 123.374 120.400 -0.095 0.000 2.318 162 K HA 0.827 5.145 4.320 -0.003 0.000 0.249 162 K C -1.495 175.132 176.600 0.045 0.000 0.942 162 K CA -0.938 55.351 56.287 0.003 0.000 0.808 162 K CB 2.982 35.504 32.500 0.036 0.000 1.189 162 K HN 0.458 nan 8.250 nan 0.000 0.428 163 V N 1.478 121.457 119.914 0.107 0.000 2.808 163 V HA 0.425 4.544 4.120 -0.003 0.000 0.308 163 V C -1.001 175.209 176.094 0.192 0.000 1.099 163 V CA -0.940 61.463 62.300 0.172 0.000 0.920 163 V CB 2.047 34.006 31.823 0.226 0.000 1.014 163 V HN 0.856 nan 8.190 nan 0.000 0.425 164 N N 3.396 122.230 118.700 0.223 0.000 2.287 164 N HA 0.753 5.491 4.740 -0.003 0.000 0.289 164 N C -1.609 174.048 175.510 0.245 0.000 1.066 164 N CA -0.177 52.893 53.050 0.033 0.000 0.841 164 N CB 2.977 41.451 38.487 -0.021 0.000 1.599 164 N HN 0.665 nan 8.380 nan 0.000 0.476 165 F N -0.425 119.423 119.950 -0.172 0.000 2.829 165 F HA 0.480 5.005 4.527 -0.003 0.000 0.319 165 F C -1.809 173.890 175.800 -0.167 0.000 1.153 165 F CA -1.037 56.891 58.000 -0.119 0.000 0.912 165 F CB 0.754 39.674 39.000 -0.133 0.000 1.292 165 F HN 0.138 nan 8.300 nan 0.000 0.447 166 K N 2.567 122.978 120.400 0.019 0.000 2.292 166 K HA 0.688 5.006 4.320 -0.003 0.000 0.257 166 K C -1.399 175.098 176.600 -0.171 0.000 0.940 166 K CA -0.886 55.341 56.287 -0.100 0.000 0.811 166 K CB 2.317 34.792 32.500 -0.043 0.000 1.120 166 K HN 0.470 nan 8.250 nan 0.000 0.428 167 I N 3.077 123.459 120.570 -0.313 0.000 2.404 167 I HA 0.331 4.499 4.170 -0.003 0.000 0.293 167 I C -0.123 175.751 176.117 -0.406 0.000 0.992 167 I CA -0.787 60.135 61.300 -0.630 0.000 1.149 167 I CB 1.620 39.238 38.000 -0.637 0.000 1.315 167 I HN 0.487 nan 8.210 nan 0.000 0.446 168 R N 5.216 125.590 120.500 -0.210 0.000 2.265 168 R HA 0.389 4.728 4.340 -0.003 0.000 0.328 168 R C -0.646 175.531 176.300 -0.205 0.000 0.969 168 R CA -0.665 55.358 56.100 -0.129 0.000 0.832 168 R CB 1.079 31.385 30.300 0.009 0.000 1.139 168 R HN 0.449 nan 8.270 nan 0.000 0.457 169 H N 2.232 121.293 119.070 -0.014 0.000 2.604 169 H HA 0.150 4.706 4.556 -0.001 0.000 0.306 169 H C -0.109 175.225 175.328 0.009 0.000 1.075 169 H CA -0.621 55.410 56.048 -0.028 0.000 1.357 169 H CB 0.892 30.682 29.762 0.046 0.000 1.426 169 H HN 0.360 nan 8.280 nan 0.000 0.470 170 N N 3.229 121.996 118.700 0.111 0.000 2.454 170 N HA 0.040 4.779 4.740 -0.003 0.000 0.260 170 N C 0.355 175.924 175.510 0.099 0.000 1.218 170 N CA 0.195 53.297 53.050 0.085 0.000 0.904 170 N CB 0.760 39.286 38.487 0.065 0.000 1.065 170 N HN 0.459 nan 8.380 nan 0.000 0.462 171 I N 1.231 121.849 120.570 0.080 0.000 2.566 171 I HA 0.053 4.222 4.170 -0.003 0.000 0.303 171 I C 1.874 178.026 176.117 0.059 0.000 0.983 171 I CA -0.584 60.758 61.300 0.069 0.000 1.235 171 I CB 1.176 39.211 38.000 0.059 0.000 1.386 171 I HN 0.599 nan 8.210 nan 0.000 0.494 172 E N 2.456 122.689 120.200 0.056 0.000 2.160 172 E HA -0.271 4.077 4.350 -0.003 0.000 0.195 172 E C 0.790 177.414 176.600 0.040 0.000 0.991 172 E CA 1.539 57.969 56.400 0.051 0.000 0.810 172 E CB -0.333 29.396 29.700 0.048 0.000 0.742 172 E HN 0.790 nan 8.360 nan 0.000 0.466 173 D N 0.131 120.553 120.400 0.036 0.000 2.378 173 D HA 0.009 4.647 4.640 -0.003 0.000 0.227 173 D C 1.393 177.710 176.300 0.029 0.000 1.012 173 D CA 0.885 54.902 54.000 0.030 0.000 0.905 173 D CB 0.275 41.090 40.800 0.026 0.000 0.895 173 D HN 0.420 nan 8.370 nan 0.000 0.532 174 G N -0.908 107.912 108.800 0.034 0.000 2.213 174 G HA2 -0.287 3.671 3.960 -0.003 0.000 0.236 174 G HA3 -0.287 3.671 3.960 -0.003 0.000 0.236 174 G C 0.519 175.437 174.900 0.030 0.000 0.991 174 G CA 0.385 45.504 45.100 0.031 0.000 0.629 174 G HN 0.616 nan 8.290 nan 0.000 0.517 175 S N -0.890 114.829 115.700 0.033 0.000 2.596 175 S HA 0.751 5.219 4.470 -0.003 0.000 0.262 175 S C 0.564 175.189 174.600 0.042 0.000 1.218 175 S CA 0.559 58.778 58.200 0.033 0.000 0.998 175 S CB 0.988 64.207 63.200 0.031 0.000 1.060 175 S HN 1.678 nan 8.310 nan 0.000 0.552 176 V N 0.565 120.505 119.914 0.045 0.000 2.925 176 V HA 0.730 4.848 4.120 -0.003 0.000 0.311 176 V C -1.199 174.940 176.094 0.074 0.000 1.104 176 V CA -0.990 61.345 62.300 0.058 0.000 0.954 176 V CB 1.498 33.344 31.823 0.039 0.000 1.022 176 V HN 0.753 nan 8.190 nan 0.000 0.427 177 Q N 3.104 122.974 119.800 0.116 0.000 2.400 177 Q HA 0.592 4.930 4.340 -0.003 0.000 0.255 177 Q C -1.044 175.050 176.000 0.156 0.000 1.008 177 Q CA -0.350 55.550 55.803 0.162 0.000 0.841 177 Q CB 1.199 30.076 28.738 0.232 0.000 1.220 177 Q HN 0.873 nan 8.270 nan 0.000 0.474 178 L N 2.782 124.058 121.223 0.088 0.000 2.455 178 L HA 0.510 4.848 4.340 -0.003 0.000 0.272 178 L C -0.057 176.799 176.870 -0.023 0.000 1.174 178 L CA -0.418 54.429 54.840 0.012 0.000 0.869 178 L CB 0.652 42.710 42.059 -0.002 0.000 1.130 178 L HN 0.773 nan 8.230 nan 0.000 0.474 179 A N 2.977 125.703 122.820 -0.156 0.000 2.409 179 A HA 0.399 4.718 4.320 -0.003 0.000 0.300 179 A C -0.887 176.535 177.584 -0.270 0.000 1.273 179 A CA -0.615 51.170 52.037 -0.420 0.000 0.774 179 A CB 0.536 19.229 19.000 -0.512 0.000 1.144 179 A HN 0.701 nan 8.150 nan 0.000 0.472 180 D N 1.532 121.795 120.400 -0.228 0.000 2.316 180 D HA 0.430 5.069 4.640 -0.003 0.000 0.245 180 D C -0.517 175.669 176.300 -0.191 0.000 1.171 180 D CA 0.608 54.533 54.000 -0.124 0.000 0.856 180 D CB 0.333 41.177 40.800 0.074 0.000 1.090 180 D HN 0.591 nan 8.370 nan 0.000 0.476 181 H N 2.107 120.799 119.070 -0.629 0.000 2.517 181 H HA 0.329 4.885 4.556 -0.001 0.000 0.317 181 H C -0.815 174.073 175.328 -0.734 0.000 1.080 181 H CA -0.202 55.399 56.048 -0.745 0.000 1.301 181 H CB 0.378 29.216 29.762 -1.540 0.000 1.425 181 H HN 0.396 nan 8.280 nan 0.000 0.471 182 Y N 1.595 121.848 120.300 -0.078 0.000 2.364 182 Y HA 0.326 4.876 4.550 -0.000 0.000 0.340 182 Y C 0.049 175.967 175.900 0.029 0.000 0.975 182 Y CA -0.613 57.501 58.100 0.023 0.000 1.089 182 Y CB 1.708 40.237 38.460 0.115 0.000 1.192 182 Y HN 0.549 nan 8.280 nan 0.000 0.454 183 Q N 2.971 122.873 119.800 0.169 0.000 2.359 183 Q HA 0.505 4.843 4.340 -0.003 0.000 0.274 183 Q C -1.853 174.231 176.000 0.141 0.000 1.074 183 Q CA -0.871 55.032 55.803 0.168 0.000 0.810 183 Q CB 2.287 31.159 28.738 0.222 0.000 1.342 183 Q HN 0.788 nan 8.270 nan 0.000 0.427 184 Q N 1.959 121.832 119.800 0.121 0.000 2.347 184 Q HA 0.501 4.840 4.340 -0.003 0.000 0.271 184 Q C -1.650 174.400 176.000 0.084 0.000 1.064 184 Q CA -0.712 55.134 55.803 0.072 0.000 0.800 184 Q CB 2.040 30.819 28.738 0.068 0.000 1.304 184 Q HN 0.592 nan 8.270 nan 0.000 0.438 185 N N 0.485 119.186 118.700 0.001 0.000 2.238 185 N HA 0.623 5.362 4.740 -0.003 0.000 0.302 185 N C -1.645 173.868 175.510 0.006 0.000 1.072 185 N CA -0.520 52.561 53.050 0.052 0.000 0.792 185 N CB 2.233 40.714 38.487 -0.011 0.000 1.425 185 N HN 0.533 nan 8.380 nan 0.000 0.478 186 T N -2.008 112.685 114.554 0.231 0.000 2.933 186 T HA 0.595 4.943 4.350 -0.003 0.000 0.305 186 T C -3.140 171.798 174.700 0.397 0.000 1.092 186 T CA -1.938 60.312 62.100 0.250 0.000 1.008 186 T CB 2.205 71.161 68.868 0.146 0.000 1.102 186 T HN 0.133 nan 8.240 nan 0.000 0.469 187 P HA 0.362 nan 4.420 nan 0.000 0.272 187 P C 0.564 177.982 177.300 0.196 0.000 1.223 187 P CA -0.558 62.712 63.100 0.284 0.000 0.784 187 P CB 1.000 32.807 31.700 0.179 0.000 0.923 188 I N 0.316 120.983 120.570 0.161 0.000 2.400 188 I HA 0.017 4.186 4.170 -0.003 0.000 0.248 188 I C 1.678 177.845 176.117 0.084 0.000 1.109 188 I CA 0.859 62.227 61.300 0.113 0.000 1.425 188 I CB -0.581 37.474 38.000 0.091 0.000 1.094 188 I HN 0.430 nan 8.210 nan 0.000 0.425 189 G N -0.259 108.586 108.800 0.075 0.000 2.616 189 G HA2 -0.031 3.927 3.960 -0.003 0.000 0.268 189 G HA3 -0.031 3.927 3.960 -0.003 0.000 0.268 189 G C -0.145 174.787 174.900 0.052 0.000 1.213 189 G CA -0.056 45.077 45.100 0.054 0.000 0.926 189 G HN 0.104 nan 8.290 nan 0.000 0.523 190 D N -1.405 119.019 120.400 0.039 0.000 2.349 190 D HA 0.189 4.827 4.640 -0.003 0.000 0.214 190 D C 1.512 177.829 176.300 0.029 0.000 1.063 190 D CA 0.322 54.343 54.000 0.036 0.000 0.847 190 D CB -0.034 40.784 40.800 0.029 0.000 0.933 190 D HN 0.463 nan 8.370 nan 0.000 0.513 191 G N 0.779 109.594 108.800 0.024 0.000 2.599 191 G HA2 0.397 4.355 3.960 -0.003 0.000 0.264 191 G HA3 0.397 4.355 3.960 -0.003 0.000 0.264 191 G C -2.058 172.850 174.900 0.013 0.000 1.200 191 G CA -0.870 44.238 45.100 0.014 0.000 0.896 191 G HN 0.047 nan 8.290 nan 0.000 0.536 192 P HA 0.337 nan 4.420 nan 0.000 0.272 192 P C -0.287 177.005 177.300 -0.013 0.000 1.230 192 P CA -0.172 62.931 63.100 0.004 0.000 0.788 192 P CB 1.250 32.949 31.700 -0.003 0.000 0.949 193 V N -1.519 118.393 119.914 -0.003 0.000 3.078 193 V HA 0.488 4.607 4.120 -0.003 0.000 0.311 193 V C -0.432 175.659 176.094 -0.005 0.000 1.138 193 V CA -1.273 61.005 62.300 -0.036 0.000 1.007 193 V CB 1.713 33.528 31.823 -0.013 0.000 1.045 193 V HN 0.289 nan 8.190 nan 0.000 0.432 194 L N 3.118 124.313 121.223 -0.046 0.000 2.315 194 L HA 0.447 4.786 4.340 -0.003 0.000 0.283 194 L C -0.423 176.503 176.870 0.093 0.000 1.089 194 L CA -0.150 54.675 54.840 -0.026 0.000 0.833 194 L CB 0.754 42.743 42.059 -0.115 0.000 1.170 194 L HN 0.490 nan 8.230 nan 0.000 0.442 195 L N 6.318 127.590 121.223 0.082 0.000 2.272 195 L HA 0.485 4.823 4.340 -0.003 0.000 0.289 195 L C -1.976 174.960 176.870 0.111 0.000 1.032 195 L CA -1.745 53.153 54.840 0.096 0.000 0.810 195 L CB 1.540 43.636 42.059 0.063 0.000 1.205 195 L HN 0.404 nan 8.230 nan 0.000 0.422 196 P HA 0.259 nan 4.420 nan 0.000 0.287 196 P C -1.054 176.369 177.300 0.203 0.000 1.270 196 P CA -0.717 62.545 63.100 0.269 0.000 0.844 196 P CB 1.127 33.006 31.700 0.299 0.000 1.068 197 D N 0.887 121.365 120.400 0.129 0.000 2.419 197 D HA 0.017 4.655 4.640 -0.003 0.000 0.236 197 D C 0.354 176.718 176.300 0.107 0.000 1.165 197 D CA 0.551 54.535 54.000 -0.027 0.000 0.882 197 D CB -0.030 40.600 40.800 -0.283 0.000 1.201 197 D HN 0.237 nan 8.370 nan 0.000 0.443 198 N N 2.218 120.980 118.700 0.103 0.000 2.412 198 N HA 0.031 4.770 4.740 -0.003 0.000 0.258 198 N C 0.209 175.852 175.510 0.222 0.000 1.236 198 N CA 0.518 53.655 53.050 0.145 0.000 0.882 198 N CB 0.197 38.744 38.487 0.100 0.000 1.066 198 N HN 0.486 nan 8.380 nan 0.000 0.465 199 H N -0.682 118.444 119.070 0.093 0.000 2.950 199 H HA 0.409 4.963 4.556 -0.004 0.000 0.272 199 H C -1.226 174.213 175.328 0.185 0.000 1.495 199 H CA -0.862 55.234 56.048 0.080 0.000 1.183 199 H CB 0.664 30.393 29.762 -0.055 0.000 1.867 199 H HN 0.514 nan 8.280 nan 0.000 0.597 200 Y N -0.353 119.908 120.300 -0.065 0.000 2.605 200 Y HA 0.708 5.256 4.550 -0.004 0.000 0.343 200 Y C -1.564 174.220 175.900 -0.193 0.000 1.036 200 Y CA -1.457 56.479 58.100 -0.273 0.000 1.065 200 Y CB 1.591 39.757 38.460 -0.490 0.000 1.288 200 Y HN 0.488 nan 8.280 nan 0.000 0.481 201 L N 2.638 123.823 121.223 -0.063 0.000 2.307 201 L HA 0.528 4.866 4.340 -0.003 0.000 0.284 201 L C -0.529 176.391 176.870 0.082 0.000 1.023 201 L CA -0.932 53.860 54.840 -0.081 0.000 0.810 201 L CB 1.968 44.017 42.059 -0.017 0.000 1.231 201 L HN 0.725 nan 8.230 nan 0.000 0.423 202 S N 2.124 117.833 115.700 0.015 0.000 2.452 202 S HA 0.487 4.955 4.470 -0.003 0.000 0.284 202 S C -0.863 173.724 174.600 -0.021 0.000 1.171 202 S CA -0.381 57.874 58.200 0.092 0.000 1.064 202 S CB 0.303 63.565 63.200 0.104 0.000 0.967 202 S HN 0.228 nan 8.310 nan 0.000 0.484 203 Y N 2.018 122.317 120.300 -0.001 0.000 2.360 203 Y HA 0.458 5.004 4.550 -0.007 0.000 0.337 203 Y C 0.331 176.277 175.900 0.077 0.000 1.039 203 Y CA -0.675 57.440 58.100 0.026 0.000 1.109 203 Y CB 1.399 39.858 38.460 -0.002 0.000 1.201 203 Y HN 0.525 nan 8.280 nan 0.000 0.458 204 Q N 1.321 121.257 119.800 0.228 0.000 2.365 204 Q HA 0.740 5.078 4.340 -0.003 0.000 0.269 204 Q C -1.277 174.864 176.000 0.236 0.000 1.061 204 Q CA -0.852 55.088 55.803 0.229 0.000 0.816 204 Q CB 2.399 31.258 28.738 0.202 0.000 1.325 204 Q HN 0.521 nan 8.270 nan 0.000 0.446 205 S N 0.659 116.481 115.700 0.205 0.000 2.547 205 S HA 0.880 5.348 4.470 -0.003 0.000 0.281 205 S C -1.473 173.193 174.600 0.111 0.000 1.118 205 S CA -0.855 57.403 58.200 0.097 0.000 0.947 205 S CB 1.765 64.898 63.200 -0.111 0.000 1.053 205 S HN 0.645 nan 8.310 nan 0.000 0.482 206 A N 3.187 126.047 122.820 0.067 0.000 2.343 206 A HA 0.780 5.098 4.320 -0.003 0.000 0.308 206 A C -1.033 176.555 177.584 0.007 0.000 1.092 206 A CA -0.624 51.452 52.037 0.065 0.000 0.751 206 A CB 0.619 19.675 19.000 0.094 0.000 1.203 206 A HN 0.768 nan 8.150 nan 0.000 0.452 207 L N 2.583 123.778 121.223 -0.045 0.000 2.317 207 L HA 0.721 5.060 4.340 -0.003 0.000 0.281 207 L C 0.494 177.364 176.870 0.000 0.000 1.024 207 L CA -0.365 54.380 54.840 -0.158 0.000 0.810 207 L CB 1.754 43.448 42.059 -0.608 0.000 1.240 207 L HN 0.934 nan 8.230 nan 0.000 0.427 208 S N 1.936 117.710 115.700 0.123 0.000 2.819 208 S HA 0.709 5.178 4.470 -0.003 0.000 0.299 208 S C -1.203 173.510 174.600 0.189 0.000 1.192 208 S CA -1.100 57.231 58.200 0.219 0.000 0.847 208 S CB 2.578 65.846 63.200 0.113 0.000 1.224 208 S HN 0.357 nan 8.310 nan 0.000 0.537 209 K N 0.922 121.384 120.400 0.103 0.000 2.375 209 K HA 0.495 4.813 4.320 -0.003 0.000 0.249 209 K C -1.779 174.942 176.600 0.202 0.000 0.942 209 K CA -0.505 55.819 56.287 0.060 0.000 0.806 209 K CB 1.844 34.308 32.500 -0.059 0.000 1.227 209 K HN 0.789 nan 8.250 nan 0.000 0.430 210 D N 3.300 123.967 120.400 0.445 0.000 2.316 210 D HA 0.148 4.786 4.640 -0.003 0.000 0.245 210 D C -1.479 174.849 176.300 0.048 0.000 1.171 210 D CA -2.006 52.057 54.000 0.105 0.000 0.856 210 D CB 1.222 41.960 40.800 -0.104 0.000 1.090 210 D HN 0.077 nan 8.370 nan 0.000 0.476 211 P HA -0.052 nan 4.420 nan 0.000 0.226 211 P C 0.347 177.637 177.300 -0.017 0.000 1.153 211 P CA 0.511 63.618 63.100 0.013 0.000 0.777 211 P CB 0.434 32.139 31.700 0.008 0.000 0.794 212 N N -0.042 118.630 118.700 -0.047 0.000 2.322 212 N HA 0.005 4.743 4.740 -0.003 0.000 0.194 212 N C 0.260 175.708 175.510 -0.103 0.000 1.126 212 N CA 0.326 53.338 53.050 -0.063 0.000 0.845 212 N CB 0.139 38.588 38.487 -0.062 0.000 0.976 212 N HN 0.234 nan 8.380 nan 0.000 0.475 213 E N 1.295 121.396 120.200 -0.166 0.000 2.109 213 E HA 0.178 4.526 4.350 -0.003 0.000 0.278 213 E C 0.558 177.069 176.600 -0.148 0.000 0.954 213 E CA -0.297 55.933 56.400 -0.282 0.000 0.779 213 E CB 0.737 29.984 29.700 -0.755 0.000 1.093 213 E HN -0.127 nan 8.360 nan 0.000 0.401 214 K N 3.514 123.863 120.400 -0.085 0.000 2.361 214 K HA 0.154 4.473 4.320 -0.003 0.000 0.196 214 K C 0.354 176.969 176.600 0.025 0.000 1.039 214 K CA 0.189 56.467 56.287 -0.015 0.000 1.001 214 K CB 0.323 32.815 32.500 -0.014 0.000 0.795 214 K HN 0.364 nan 8.250 nan 0.000 0.495 215 R N 1.422 121.929 120.500 0.012 0.000 2.649 215 R HA 0.077 4.415 4.340 -0.003 0.000 0.270 215 R C -0.033 176.397 176.300 0.218 0.000 1.105 215 R CA -0.569 55.584 56.100 0.088 0.000 1.193 215 R CB 0.290 30.633 30.300 0.072 0.000 1.120 215 R HN -0.083 nan 8.270 nan 0.000 0.561 216 D N 1.326 121.881 120.400 0.258 0.000 2.348 216 D HA 0.057 4.696 4.640 -0.003 0.000 0.253 216 D C -0.609 176.001 176.300 0.516 0.000 1.161 216 D CA 0.514 54.740 54.000 0.376 0.000 0.876 216 D CB 0.373 41.383 40.800 0.350 0.000 1.160 216 D HN 0.529 nan 8.370 nan 0.000 0.459 217 H N 1.468 120.578 119.070 0.066 0.000 2.932 217 H HA 0.481 5.035 4.556 -0.002 0.000 0.307 217 H C -1.721 172.962 175.328 -1.076 0.000 1.391 217 H CA -1.081 54.713 56.048 -0.422 0.000 1.130 217 H CB 0.826 30.469 29.762 -0.199 0.000 1.836 217 H HN 0.425 nan 8.280 nan 0.000 0.522 218 M N 2.150 121.128 119.600 -1.037 0.000 2.322 218 M HA 0.447 4.925 4.480 -0.003 0.000 0.286 218 M C -2.062 174.159 176.300 -0.131 0.000 1.111 218 M CA -0.784 54.111 55.300 -0.674 0.000 0.941 218 M CB 2.161 34.347 32.600 -0.690 0.000 1.671 218 M HN 0.387 nan 8.290 nan 0.000 0.470 219 V N 5.237 125.139 119.914 -0.020 0.000 2.394 219 V HA 0.568 4.686 4.120 -0.003 0.000 0.282 219 V C -0.919 175.202 176.094 0.044 0.000 1.031 219 V CA -0.691 61.620 62.300 0.018 0.000 0.881 219 V CB 1.494 33.337 31.823 0.033 0.000 0.982 219 V HN 0.747 nan 8.190 nan 0.000 0.451 220 L N 6.659 127.918 121.223 0.059 0.000 2.385 220 L HA 0.779 5.117 4.340 -0.003 0.000 0.273 220 L C -1.202 175.664 176.870 -0.006 0.000 0.990 220 L CA -0.441 54.444 54.840 0.075 0.000 0.821 220 L CB 1.693 43.908 42.059 0.261 0.000 1.279 220 L HN 0.599 nan 8.230 nan 0.000 0.412 221 L N 4.333 125.537 121.223 -0.032 0.000 2.356 221 L HA 0.659 4.997 4.340 -0.003 0.000 0.277 221 L C -1.066 175.724 176.870 -0.133 0.000 0.996 221 L CA 0.169 54.941 54.840 -0.114 0.000 0.822 221 L CB 1.637 43.664 42.059 -0.053 0.000 1.256 221 L HN 0.740 nan 8.230 nan 0.000 0.413 222 E N 4.303 124.323 120.200 -0.300 0.000 2.292 222 E HA 0.455 4.804 4.350 -0.003 0.000 0.272 222 E C -1.784 174.522 176.600 -0.489 0.000 0.881 222 E CA -0.490 55.796 56.400 -0.190 0.000 0.754 222 E CB 2.155 31.824 29.700 -0.052 0.000 1.201 222 E HN 0.441 nan 8.360 nan 0.000 0.425 223 F N 1.122 121.053 119.950 -0.032 0.000 2.520 223 F HA 0.496 5.023 4.527 0.001 0.000 0.322 223 F C -0.317 175.362 175.800 -0.201 0.000 1.103 223 F CA -0.829 57.126 58.000 -0.074 0.000 0.926 223 F CB 1.830 40.811 39.000 -0.033 0.000 1.154 223 F HN 0.068 nan 8.300 nan 0.000 0.453 224 V N 1.815 121.668 119.914 -0.102 0.000 2.668 224 V HA 0.626 4.744 4.120 -0.003 0.000 0.304 224 V C -0.830 175.124 176.094 -0.234 0.000 1.071 224 V CA -0.640 61.420 62.300 -0.401 0.000 0.894 224 V CB 2.187 33.571 31.823 -0.733 0.000 1.008 224 V HN 0.811 nan 8.190 nan 0.000 0.425 225 T N 3.374 117.779 114.554 -0.250 0.000 2.928 225 T HA 0.695 5.043 4.350 -0.003 0.000 0.296 225 T C -0.037 174.467 174.700 -0.327 0.000 1.000 225 T CA -0.300 61.667 62.100 -0.222 0.000 0.989 225 T CB 1.793 70.586 68.868 -0.125 0.000 1.005 225 T HN 0.992 nan 8.240 nan 0.000 0.442 226 A N 2.376 124.906 122.820 -0.484 0.000 2.388 226 A HA 0.874 5.192 4.320 -0.003 0.000 0.257 226 A C 0.357 177.645 177.584 -0.494 0.000 1.095 226 A CA -0.200 51.468 52.037 -0.614 0.000 0.791 226 A CB 0.103 18.362 19.000 -1.235 0.000 1.029 226 A HN 1.237 nan 8.150 nan 0.000 0.489 227 A N 0.141 122.581 122.820 -0.634 0.000 2.529 227 A HA 0.823 5.142 4.320 -0.003 0.000 0.296 227 A C 0.615 177.826 177.584 -0.621 0.000 1.205 227 A CA -0.036 51.627 52.037 -0.622 0.000 0.671 227 A CB 0.249 18.813 19.000 -0.726 0.000 1.301 227 A HN 2.630 nan 8.150 nan 0.000 0.450 228 G N -1.369 107.275 108.800 -0.260 0.000 2.163 228 G HA2 -0.091 3.868 3.960 -0.003 0.000 0.213 228 G HA3 -0.091 3.868 3.960 -0.003 0.000 0.213 228 G C -0.177 174.777 174.900 0.090 0.000 0.991 228 G CA 0.218 45.351 45.100 0.056 0.000 0.653 228 G HN 1.111 nan 8.290 nan 0.000 0.518 229 I N 2.725 123.329 120.570 0.056 0.000 2.495 229 I HA 0.323 4.491 4.170 -0.003 0.000 0.277 229 I C 0.989 177.224 176.117 0.197 0.000 1.045 229 I CA -0.219 61.134 61.300 0.089 0.000 1.135 229 I CB 1.278 39.281 38.000 0.005 0.000 1.241 229 I HN 0.261 nan 8.210 nan 0.000 0.469 230 T N 0.000 114.616 114.554 0.104 0.000 3.816 230 T HA 0.000 4.348 4.350 -0.003 0.000 0.228 230 T CA 0.000 62.105 62.100 0.008 0.000 1.349 230 T CB 0.000 68.864 68.868 -0.007 0.000 0.612 230 T HN 0.000 nan 8.240 nan 0.000 0.658