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 1tq7_1_B DATA FIRST_RESID 16 DATA SEQUENCE IVEGSDAEIG MSPWQVMLFR SPQELLcGAS LISDRWVLTA AHcLTENDLL DATA SEQUENCE VRIGKHSRTR YRNIEKISML EKIYIHPRYN WENLDRDIAL MKLKKPVAFS DATA SEQUENCE DYIHPVCLPD RETLLQAGYK GRVTGWGNLK ETXKGQPSVL QVVNLPIVER DATA SEQUENCE PVcKDSTRIR ITDNMFcAYK KRGDAcEGDS GGPFVMKSNN RWYQMGIVSA DATA SEQUENCE GAXGcRDGKY GFYTHVFRLK KWIQKVIDQF 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 16 I HA 0.000 nan 4.170 nan 0.000 0.288 16 I C 0.000 176.141 176.117 0.040 0.000 1.063 16 I CA 0.000 61.326 61.300 0.044 0.000 1.566 16 I CB 0.000 38.005 38.000 0.009 0.000 1.214 17 V N 5.670 125.617 119.914 0.055 0.000 2.472 17 V HA 0.506 4.628 4.120 0.004 0.000 0.290 17 V C 0.918 177.045 176.094 0.055 0.000 1.037 17 V CA -0.356 61.974 62.300 0.049 0.000 0.908 17 V CB 1.563 33.416 31.823 0.050 0.000 0.985 17 V HN 0.814 nan 8.190 nan 0.000 0.454 18 E N 1.550 121.775 120.200 0.041 0.000 2.513 18 E HA -0.177 4.175 4.350 0.004 0.000 0.257 18 E C 0.430 177.056 176.600 0.044 0.000 1.098 18 E CA 1.008 57.432 56.400 0.041 0.000 0.752 18 E CB -1.046 28.686 29.700 0.052 0.000 1.324 18 E HN 1.020 nan 8.360 nan 0.000 0.403 19 G N -0.359 108.459 108.800 0.030 0.000 2.828 19 G HA2 0.734 4.696 3.960 0.004 0.000 0.244 19 G HA3 0.734 4.696 3.960 0.004 0.000 0.244 19 G C -0.228 174.671 174.900 -0.001 0.000 1.365 19 G CA 0.313 45.426 45.100 0.021 0.000 1.041 19 G HN 0.358 nan 8.290 nan 0.000 0.560 20 S N -0.938 114.750 115.700 -0.020 0.000 2.588 20 S HA 0.512 4.985 4.470 0.004 0.000 0.275 20 S C -1.411 173.152 174.600 -0.062 0.000 1.130 20 S CA -0.833 57.348 58.200 -0.031 0.000 0.855 20 S CB 2.047 65.234 63.200 -0.022 0.000 1.116 20 S HN 0.394 nan 8.310 nan 0.000 0.472 21 D N 1.475 121.838 120.400 -0.063 0.000 2.419 21 D HA 0.448 5.090 4.640 0.004 0.000 0.236 21 D C 0.334 176.568 176.300 -0.109 0.000 1.165 21 D CA 0.514 54.460 54.000 -0.089 0.000 0.882 21 D CB 0.428 41.192 40.800 -0.061 0.000 1.201 21 D HN 0.886 nan 8.370 nan 0.000 0.443 22 A N 1.755 124.484 122.820 -0.151 0.000 2.306 22 A HA 0.287 4.609 4.320 0.004 0.000 0.314 22 A C 0.334 177.827 177.584 -0.153 0.000 1.164 22 A CA -0.586 51.349 52.037 -0.170 0.000 0.822 22 A CB 0.444 19.303 19.000 -0.234 0.000 1.130 22 A HN 0.492 nan 8.150 nan 0.000 0.496 23 E N 0.653 120.765 120.200 -0.146 0.000 2.404 23 E HA 0.181 4.533 4.350 0.004 0.000 0.261 23 E C -0.692 175.799 176.600 -0.182 0.000 1.074 23 E CA -0.229 56.092 56.400 -0.132 0.000 0.917 23 E CB 0.477 30.110 29.700 -0.110 0.000 0.965 23 E HN 0.512 nan 8.360 nan 0.000 0.433 24 I N 2.145 122.611 120.570 -0.175 0.000 2.664 24 I HA 0.028 4.200 4.170 0.004 0.000 0.284 24 I C 1.330 177.334 176.117 -0.189 0.000 1.154 24 I CA 1.300 62.446 61.300 -0.257 0.000 1.402 24 I CB -0.163 37.742 38.000 -0.158 0.000 1.395 24 I HN 0.791 nan 8.210 nan 0.000 0.545 25 G N 5.119 113.784 108.800 -0.225 0.000 2.141 25 G HA2 -0.342 3.621 3.960 0.004 0.000 0.242 25 G HA3 -0.342 3.621 3.960 0.004 0.000 0.242 25 G C 0.859 175.571 174.900 -0.314 0.000 0.982 25 G CA 0.453 45.440 45.100 -0.188 0.000 0.662 25 G HN 0.748 nan 8.290 nan 0.000 0.527 26 M N -0.908 118.494 119.600 -0.329 0.000 2.562 26 M HA 0.528 5.011 4.480 0.004 0.000 0.257 26 M C 1.090 177.005 176.300 -0.642 0.000 1.099 26 M CA 1.861 56.921 55.300 -0.400 0.000 1.099 26 M CB 0.501 32.927 32.600 -0.290 0.000 1.427 26 M HN 0.395 nan 8.290 nan 0.000 0.489 27 S N 1.390 116.689 115.700 -0.669 0.000 2.407 27 S HA 0.363 4.836 4.470 0.004 0.000 0.166 27 S C -2.020 172.045 174.600 -0.891 0.000 1.445 27 S CA -1.148 56.472 58.200 -0.966 0.000 1.260 27 S CB 0.540 63.431 63.200 -0.515 0.000 1.401 27 S HN 0.265 nan 8.310 nan 0.000 0.379 28 P HA -0.013 nan 4.420 nan 0.000 0.228 28 P C 0.619 177.811 177.300 -0.178 0.000 1.151 28 P CA 0.603 63.457 63.100 -0.410 0.000 0.770 28 P CB -0.332 31.180 31.700 -0.312 0.000 0.786 29 W N -1.232 120.097 121.300 0.048 0.000 3.278 29 W HA 0.468 5.130 4.660 0.004 0.000 0.308 29 W C 0.517 177.101 176.519 0.109 0.000 1.253 29 W CA -0.798 56.592 57.345 0.074 0.000 1.759 29 W CB -1.392 28.091 29.460 0.039 0.000 1.093 29 W HN -0.177 nan 8.180 nan 0.000 0.648 30 Q N 2.033 121.922 119.800 0.149 0.000 2.300 30 Q HA 0.303 4.646 4.340 0.004 0.000 0.280 30 Q C -0.692 175.475 176.000 0.279 0.000 1.033 30 Q CA 0.320 56.261 55.803 0.231 0.000 0.903 30 Q CB 0.880 29.724 28.738 0.177 0.000 1.195 30 Q HN 0.126 nan 8.270 nan 0.000 0.386 31 V N 5.270 125.353 119.914 0.282 0.000 2.735 31 V HA 0.486 4.608 4.120 0.004 0.000 0.310 31 V C -0.433 175.790 176.094 0.216 0.000 1.061 31 V CA -0.782 61.661 62.300 0.238 0.000 0.913 31 V CB 2.124 34.073 31.823 0.210 0.000 1.005 31 V HN 0.824 nan 8.190 nan 0.000 0.428 32 M N 4.587 124.286 119.600 0.165 0.000 2.167 32 M HA 0.493 4.976 4.480 0.004 0.000 0.333 32 M C -0.821 175.504 176.300 0.042 0.000 1.030 32 M CA -0.389 54.942 55.300 0.052 0.000 0.963 32 M CB 1.813 34.383 32.600 -0.050 0.000 1.589 32 M HN 0.435 nan 8.290 nan 0.000 0.431 33 L N 4.277 125.463 121.223 -0.062 0.000 2.283 33 L HA 0.429 4.771 4.340 0.004 0.000 0.287 33 L C -1.389 175.384 176.870 -0.161 0.000 1.073 33 L CA -0.072 54.747 54.840 -0.035 0.000 0.822 33 L CB 0.180 42.219 42.059 -0.034 0.000 1.186 33 L HN 0.590 nan 8.230 nan 0.000 0.436 34 F N 4.145 124.080 119.950 -0.026 0.000 2.470 34 F HA 0.529 5.058 4.527 0.004 0.000 0.329 34 F C 0.641 176.421 175.800 -0.033 0.000 1.072 34 F CA -0.388 57.588 58.000 -0.039 0.000 0.989 34 F CB 1.501 40.467 39.000 -0.057 0.000 1.193 34 F HN 0.447 nan 8.300 nan 0.000 0.481 35 R N 0.115 120.730 120.500 0.191 0.000 2.740 35 R HA 0.419 4.761 4.340 0.004 0.000 0.223 35 R C -0.298 176.062 176.300 0.100 0.000 1.362 35 R CA -0.672 55.486 56.100 0.096 0.000 1.069 35 R CB 1.332 31.662 30.300 0.050 0.000 1.739 35 R HN 0.593 nan 8.270 nan 0.000 0.533 36 S N 1.983 117.684 115.700 0.002 0.000 2.506 36 S HA 0.139 4.611 4.470 0.004 0.000 0.291 36 S C -1.763 172.838 174.600 0.002 0.000 1.230 36 S CA -1.305 56.893 58.200 -0.003 0.000 1.107 36 S CB 0.090 63.283 63.200 -0.012 0.000 0.942 36 S HN 0.357 nan 8.310 nan 0.000 0.502 37 P HA 0.208 nan 4.420 nan 0.000 0.277 37 P C -0.735 176.581 177.300 0.027 0.000 1.240 37 P CA -0.638 62.467 63.100 0.009 0.000 0.798 37 P CB 0.488 32.193 31.700 0.009 0.000 0.979 38 Q N 1.620 121.434 119.800 0.024 0.000 2.269 38 Q HA 0.018 4.360 4.340 0.004 0.000 0.300 38 Q C -0.418 175.647 176.000 0.108 0.000 1.070 38 Q CA 1.057 56.894 55.803 0.057 0.000 0.957 38 Q CB 0.075 28.818 28.738 0.008 0.000 1.131 38 Q HN 0.555 nan 8.270 nan 0.000 0.377 39 E N 4.169 124.485 120.200 0.194 0.000 2.481 39 E HA 0.172 4.525 4.350 0.004 0.000 0.301 39 E C -1.640 174.977 176.600 0.028 0.000 0.948 39 E CA -0.539 55.931 56.400 0.118 0.000 0.804 39 E CB 0.582 30.311 29.700 0.048 0.000 1.265 39 E HN 0.726 nan 8.360 nan 0.000 0.406 40 L N 5.894 127.024 121.223 -0.156 0.000 2.418 40 L HA 0.068 4.410 4.340 0.004 0.000 0.274 40 L C -0.041 176.662 176.870 -0.279 0.000 1.135 40 L CA -0.025 54.481 54.840 -0.557 0.000 0.870 40 L CB 0.603 42.357 42.059 -0.508 0.000 1.154 40 L HN 0.789 nan 8.230 nan 0.000 0.462 41 L N 5.042 126.098 121.223 -0.277 0.000 2.347 41 L HA 0.239 4.582 4.340 0.004 0.000 0.196 41 L C 0.416 177.226 176.870 -0.100 0.000 1.072 41 L CA 0.959 55.719 54.840 -0.134 0.000 0.817 41 L CB 0.158 42.160 42.059 -0.096 0.000 1.029 41 L HN 0.629 nan 8.230 nan 0.000 0.478 42 c N -2.784 115.748 118.600 -0.114 0.000 3.314 42 c HA 0.714 5.286 4.570 0.004 0.000 0.344 42 c C 0.458 174.539 174.090 -0.014 0.000 1.461 42 c CA -0.836 55.460 56.329 -0.055 0.000 1.249 42 c CB 0.984 43.449 42.510 -0.076 0.000 1.632 42 c HN 0.453 nan 8.230 nan 0.000 0.452 43 G N -0.082 108.746 108.800 0.047 0.000 2.531 43 G HA2 0.853 4.815 3.960 0.004 0.000 0.313 43 G HA3 0.853 4.815 3.960 0.004 0.000 0.313 43 G C -0.767 174.198 174.900 0.109 0.000 1.238 43 G CA 0.400 45.570 45.100 0.117 0.000 0.994 43 G HN 1.652 nan 8.290 nan 0.000 0.493 44 A N -0.974 121.941 122.820 0.159 0.000 2.544 44 A HA 0.796 5.118 4.320 0.004 0.000 0.291 44 A C -0.449 177.263 177.584 0.214 0.000 1.055 44 A CA 0.123 52.258 52.037 0.165 0.000 0.651 44 A CB 0.928 20.014 19.000 0.144 0.000 1.296 44 A HN 2.066 nan 8.150 nan 0.000 0.431 45 S N 0.075 115.908 115.700 0.222 0.000 2.549 45 S HA 0.750 5.223 4.470 0.004 0.000 0.280 45 S C -1.030 173.721 174.600 0.251 0.000 1.109 45 S CA -0.725 57.630 58.200 0.259 0.000 0.905 45 S CB 1.638 64.977 63.200 0.232 0.000 1.081 45 S HN 1.119 nan 8.310 nan 0.000 0.477 46 L N 3.527 124.924 121.223 0.290 0.000 2.257 46 L HA 0.474 4.816 4.340 0.004 0.000 0.290 46 L C 0.399 177.405 176.870 0.227 0.000 1.044 46 L CA -0.533 54.472 54.840 0.275 0.000 0.810 46 L CB 0.959 43.199 42.059 0.302 0.000 1.193 46 L HN 1.010 nan 8.230 nan 0.000 0.425 47 I N 0.689 121.388 120.570 0.215 0.000 4.082 47 I HA 0.272 4.444 4.170 0.004 0.000 0.337 47 I C 0.445 176.672 176.117 0.183 0.000 1.352 47 I CA -0.018 61.370 61.300 0.146 0.000 1.097 47 I CB 0.979 39.056 38.000 0.130 0.000 1.048 47 I HN 0.486 nan 8.210 nan 0.000 0.393 48 S N 1.108 116.975 115.700 0.278 0.000 2.672 48 S HA 0.221 4.693 4.470 0.004 0.000 0.271 48 S C -0.486 174.358 174.600 0.407 0.000 1.171 48 S CA 0.119 58.525 58.200 0.343 0.000 0.817 48 S CB 1.264 64.694 63.200 0.383 0.000 1.150 48 S HN 0.402 nan 8.310 nan 0.000 0.478 49 D N 0.405 121.022 120.400 0.361 0.000 2.347 49 D HA 0.094 4.736 4.640 0.004 0.000 0.213 49 D C 1.127 177.470 176.300 0.071 0.000 0.985 49 D CA 0.509 54.601 54.000 0.154 0.000 0.879 49 D CB -0.084 40.606 40.800 -0.183 0.000 0.919 49 D HN 0.496 nan 8.370 nan 0.000 0.526 50 R N -1.974 118.584 120.500 0.097 0.000 2.513 50 R HA 0.235 4.577 4.340 0.004 0.000 0.245 50 R C -0.327 175.859 176.300 -0.191 0.000 0.908 50 R CA -0.349 55.697 56.100 -0.090 0.000 1.023 50 R CB 0.339 30.512 30.300 -0.210 0.000 1.338 50 R HN 0.019 nan 8.270 nan 0.000 0.575 51 W N 1.094 122.464 121.300 0.117 0.000 2.520 51 W HA 0.557 5.219 4.660 0.003 0.000 0.323 51 W C -0.520 176.079 176.519 0.133 0.000 1.062 51 W CA -0.672 56.745 57.345 0.120 0.000 1.215 51 W CB 1.651 31.168 29.460 0.095 0.000 1.340 51 W HN -0.337 nan 8.180 nan 0.000 0.516 52 V N 4.618 124.766 119.914 0.390 0.000 2.656 52 V HA 0.404 4.526 4.120 0.004 0.000 0.307 52 V C -0.811 175.461 176.094 0.296 0.000 1.051 52 V CA -1.065 61.410 62.300 0.291 0.000 0.893 52 V CB 1.613 33.564 31.823 0.213 0.000 0.999 52 V HN 0.312 nan 8.190 nan 0.000 0.426 53 L N 3.731 125.105 121.223 0.251 0.000 2.334 53 L HA 0.901 5.243 4.340 0.004 0.000 0.275 53 L C 0.108 177.094 176.870 0.194 0.000 1.036 53 L CA 0.957 55.937 54.840 0.235 0.000 0.807 53 L CB 1.851 44.040 42.059 0.215 0.000 1.231 53 L HN 0.915 nan 8.230 nan 0.000 0.438 54 T N 2.049 116.705 114.554 0.170 0.000 2.661 54 T HA 0.741 5.094 4.350 0.004 0.000 0.305 54 T C -1.629 173.102 174.700 0.051 0.000 1.441 54 T CA -0.037 62.125 62.100 0.104 0.000 0.999 54 T CB 0.911 69.822 68.868 0.071 0.000 1.650 54 T HN 0.828 nan 8.240 nan 0.000 0.489 55 A N 0.850 123.646 122.820 -0.040 0.000 2.328 55 A HA 0.717 5.039 4.320 0.004 0.000 0.284 55 A C 1.519 178.972 177.584 -0.217 0.000 1.160 55 A CA 0.327 52.289 52.037 -0.125 0.000 0.818 55 A CB 0.270 19.129 19.000 -0.235 0.000 1.087 55 A HN 1.261 nan 8.150 nan 0.000 0.504 56 A N 1.761 124.416 122.820 -0.276 0.000 1.917 56 A HA -0.210 4.112 4.320 0.004 0.000 0.219 56 A C 1.790 179.126 177.584 -0.412 0.000 1.182 56 A CA 1.902 53.649 52.037 -0.482 0.000 0.633 56 A CB -1.032 17.334 19.000 -1.057 0.000 0.819 56 A HN 1.121 nan 8.150 nan 0.000 0.448 57 H N -1.899 117.012 119.070 -0.266 0.000 2.567 57 H HA -0.012 4.546 4.556 0.004 0.000 0.276 57 H C 1.622 176.944 175.328 -0.010 0.000 1.016 57 H CA 1.132 57.184 56.048 0.007 0.000 1.186 57 H CB -0.673 29.185 29.762 0.161 0.000 1.351 57 H HN 0.435 nan 8.280 nan 0.000 0.605 58 c N 0.923 119.310 118.600 -0.354 0.000 2.464 58 c HA 0.222 4.795 4.570 0.004 0.000 0.278 58 c C 1.490 175.518 174.090 -0.103 0.000 1.375 58 c CA -0.190 55.991 56.329 -0.247 0.000 1.761 58 c CB -0.491 41.874 42.510 -0.242 0.000 1.944 58 c HN 0.354 nan 8.230 nan 0.000 0.509 59 L N -0.632 120.538 121.223 -0.089 0.000 2.365 59 L HA 0.442 4.784 4.340 0.004 0.000 0.267 59 L C 0.412 177.256 176.870 -0.043 0.000 1.033 59 L CA -0.047 54.761 54.840 -0.054 0.000 0.802 59 L CB 0.647 42.680 42.059 -0.044 0.000 1.267 59 L HN -0.120 nan 8.230 nan 0.000 0.457 60 T N -1.267 113.266 114.554 -0.036 0.000 2.923 60 T HA 0.155 4.507 4.350 0.004 0.000 0.281 60 T C 0.755 175.429 174.700 -0.044 0.000 0.995 60 T CA -0.421 61.652 62.100 -0.045 0.000 0.985 60 T CB 1.351 70.195 68.868 -0.040 0.000 1.114 60 T HN 0.625 nan 8.240 nan 0.000 0.548 61 E N 1.402 121.568 120.200 -0.057 0.000 2.068 61 E HA -0.181 4.172 4.350 0.004 0.000 0.207 61 E C 1.558 178.138 176.600 -0.033 0.000 1.032 61 E CA 2.038 58.406 56.400 -0.053 0.000 0.839 61 E CB -0.205 29.459 29.700 -0.060 0.000 0.758 61 E HN 0.674 nan 8.360 nan 0.000 0.457 62 N N 0.326 119.009 118.700 -0.029 0.000 2.313 62 N HA -0.016 4.727 4.740 0.004 0.000 0.207 62 N C -0.047 175.452 175.510 -0.018 0.000 1.141 62 N CA 0.200 53.237 53.050 -0.023 0.000 0.830 62 N CB 0.439 38.912 38.487 -0.022 0.000 1.008 62 N HN 0.081 nan 8.380 nan 0.000 0.481 63 D N 0.788 121.178 120.400 -0.016 0.000 2.301 63 D HA 0.176 4.818 4.640 0.004 0.000 0.206 63 D C 0.752 177.052 176.300 0.001 0.000 0.979 63 D CA 0.438 54.432 54.000 -0.011 0.000 0.874 63 D CB 0.847 41.639 40.800 -0.014 0.000 0.968 63 D HN 0.285 nan 8.370 nan 0.000 0.510 64 L N 0.408 121.633 121.223 0.003 0.000 2.286 64 L HA 0.543 4.885 4.340 0.004 0.000 0.265 64 L C -0.529 176.357 176.870 0.027 0.000 1.012 64 L CA -1.203 53.651 54.840 0.024 0.000 0.818 64 L CB 1.668 43.741 42.059 0.023 0.000 1.337 64 L HN -0.179 nan 8.230 nan 0.000 0.438 65 L N -0.768 120.492 121.223 0.061 0.000 2.491 65 L HA 0.926 5.269 4.340 0.004 0.000 0.254 65 L C -1.123 175.813 176.870 0.112 0.000 1.048 65 L CA -0.746 54.123 54.840 0.049 0.000 0.855 65 L CB 1.785 43.844 42.059 0.001 0.000 1.466 65 L HN 0.253 nan 8.230 nan 0.000 0.409 66 V N 0.077 120.046 119.914 0.092 0.000 3.078 66 V HA 0.743 4.866 4.120 0.004 0.000 0.311 66 V C -0.716 175.450 176.094 0.119 0.000 1.138 66 V CA -0.586 61.799 62.300 0.142 0.000 1.007 66 V CB 2.480 34.367 31.823 0.107 0.000 1.045 66 V HN 0.816 nan 8.190 nan 0.000 0.432 67 R N 3.278 123.881 120.500 0.172 0.000 2.575 67 R HA 0.739 5.081 4.340 0.004 0.000 0.293 67 R C -1.588 174.789 176.300 0.129 0.000 0.983 67 R CA -0.622 55.546 56.100 0.113 0.000 0.887 67 R CB 2.398 32.752 30.300 0.090 0.000 1.184 67 R HN 0.548 nan 8.270 nan 0.000 0.445 68 I N 0.092 120.727 120.570 0.109 0.000 2.689 68 I HA 0.368 4.541 4.170 0.004 0.000 0.299 68 I C 0.947 177.134 176.117 0.118 0.000 1.059 68 I CA -0.598 60.785 61.300 0.138 0.000 1.055 68 I CB 2.195 40.284 38.000 0.148 0.000 1.243 68 I HN 0.893 nan 8.210 nan 0.000 0.425 69 G N 3.289 112.187 108.800 0.163 0.000 2.179 69 G HA2 -0.307 3.655 3.960 0.004 0.000 0.257 69 G HA3 -0.307 3.655 3.960 0.004 0.000 0.257 69 G C 0.107 175.015 174.900 0.014 0.000 1.010 69 G CA 0.273 45.468 45.100 0.159 0.000 0.736 69 G HN 0.676 nan 8.290 nan 0.000 0.513 70 K N -0.389 120.071 120.400 0.101 0.000 2.249 70 K HA 0.564 4.886 4.320 0.004 0.000 0.280 70 K C 1.218 178.025 176.600 0.345 0.000 1.033 70 K CA -0.431 55.874 56.287 0.029 0.000 0.946 70 K CB 0.319 32.803 32.500 -0.027 0.000 1.005 70 K HN 0.487 nan 8.250 nan 0.000 0.469 71 H N 0.266 119.419 119.070 0.138 0.000 2.506 71 H HA 0.063 4.621 4.556 0.004 0.000 0.289 71 H C 0.304 175.809 175.328 0.295 0.000 1.009 71 H CA -0.102 56.060 56.048 0.191 0.000 1.303 71 H CB 0.728 30.506 29.762 0.028 0.000 1.453 71 H HN 0.616 nan 8.280 nan 0.000 0.526 72 S N -0.002 115.890 115.700 0.320 0.000 2.689 72 S HA 0.336 4.808 4.470 0.004 0.000 0.306 72 S C 0.557 175.269 174.600 0.186 0.000 1.104 72 S CA -1.022 57.348 58.200 0.282 0.000 0.973 72 S CB 3.055 66.350 63.200 0.157 0.000 1.121 72 S HN 0.258 nan 8.310 nan 0.000 0.523 73 R N -0.524 120.075 120.500 0.165 0.000 2.362 73 R HA 0.135 4.477 4.340 0.004 0.000 0.227 73 R C 1.308 177.618 176.300 0.018 0.000 0.905 73 R CA 0.973 57.069 56.100 -0.007 0.000 1.067 73 R CB -0.130 30.151 30.300 -0.031 0.000 1.078 73 R HN 0.917 nan 8.270 nan 0.000 0.516 74 T N -2.468 112.113 114.554 0.045 0.000 2.978 74 T HA 0.113 4.466 4.350 0.004 0.000 0.248 74 T C 0.679 175.396 174.700 0.027 0.000 1.018 74 T CA -0.475 61.645 62.100 0.032 0.000 1.026 74 T CB 0.079 68.971 68.868 0.040 0.000 1.032 74 T HN 0.175 nan 8.240 nan 0.000 0.485 75 R N 0.518 121.037 120.500 0.032 0.000 2.294 75 R HA 0.481 4.823 4.340 0.004 0.000 0.319 75 R C -0.339 175.984 176.300 0.039 0.000 0.984 75 R CA -0.843 55.276 56.100 0.031 0.000 0.861 75 R CB 0.632 30.940 30.300 0.014 0.000 1.104 75 R HN 0.216 nan 8.270 nan 0.000 0.451 76 Y N 4.088 124.343 120.300 -0.077 0.000 2.390 76 Y HA 0.023 4.575 4.550 0.004 0.000 0.428 76 Y C 1.168 177.008 175.900 -0.100 0.000 1.338 76 Y CA 0.002 58.043 58.100 -0.100 0.000 1.977 76 Y CB 0.579 38.980 38.460 -0.099 0.000 1.730 76 Y HN 0.779 nan 8.280 nan 0.000 0.674 77 R N 0.334 120.290 120.500 -0.906 0.000 1.787 77 R HA 0.241 4.583 4.340 0.004 0.000 0.132 77 R C 0.057 176.154 176.300 -0.339 0.000 2.093 77 R CA 0.449 56.196 56.100 -0.590 0.000 1.747 77 R CB -0.539 29.573 30.300 -0.312 0.000 1.388 77 R HN 0.618 nan 8.270 nan 0.000 0.484 78 N N 0.175 118.748 118.700 -0.211 0.000 2.338 78 N HA 0.237 4.979 4.740 0.004 0.000 0.251 78 N C 0.489 175.944 175.510 -0.091 0.000 1.199 78 N CA -0.105 52.888 53.050 -0.096 0.000 0.879 78 N CB 0.963 39.419 38.487 -0.051 0.000 1.159 78 N HN 0.173 nan 8.380 nan 0.000 0.514 79 I N 0.776 121.219 120.570 -0.212 0.000 3.578 79 I HA 0.071 4.243 4.170 0.004 0.000 0.238 79 I C 1.117 177.113 176.117 -0.202 0.000 1.080 79 I CA 0.377 61.512 61.300 -0.275 0.000 1.538 79 I CB -0.915 36.743 38.000 -0.569 0.000 1.477 79 I HN 0.339 nan 8.210 nan 0.000 0.464 80 E N 2.504 122.537 120.200 -0.278 0.000 2.390 80 E HA 0.243 4.596 4.350 0.004 0.000 0.261 80 E C -0.830 175.767 176.600 -0.005 0.000 1.076 80 E CA -0.286 56.036 56.400 -0.130 0.000 0.905 80 E CB 0.999 30.627 29.700 -0.120 0.000 0.984 80 E HN -0.012 nan 8.360 nan 0.000 0.427 81 K N 1.810 122.236 120.400 0.043 0.000 2.375 81 K HA 0.515 4.838 4.320 0.004 0.000 0.249 81 K C -1.057 175.573 176.600 0.050 0.000 0.942 81 K CA -0.554 55.769 56.287 0.060 0.000 0.806 81 K CB 1.852 34.386 32.500 0.057 0.000 1.227 81 K HN 0.521 nan 8.250 nan 0.000 0.430 82 I N 1.865 122.450 120.570 0.026 0.000 2.411 82 I HA 0.324 4.496 4.170 0.004 0.000 0.284 82 I C -0.719 175.389 176.117 -0.014 0.000 1.012 82 I CA -0.523 60.767 61.300 -0.016 0.000 1.119 82 I CB 1.883 39.835 38.000 -0.080 0.000 1.261 82 I HN 0.361 nan 8.210 nan 0.000 0.448 83 S N 6.542 122.243 115.700 0.002 0.000 2.503 83 S HA 0.630 5.102 4.470 0.004 0.000 0.301 83 S C -0.051 174.545 174.600 -0.007 0.000 1.087 83 S CA -0.800 57.398 58.200 -0.003 0.000 1.042 83 S CB 1.826 65.031 63.200 0.009 0.000 1.043 83 S HN 0.373 nan 8.310 nan 0.000 0.489 84 M N 2.175 121.763 119.600 -0.019 0.000 2.197 84 M HA 0.485 4.967 4.480 0.004 0.000 0.305 84 M C -0.565 175.723 176.300 -0.021 0.000 1.162 84 M CA -0.409 54.879 55.300 -0.020 0.000 1.099 84 M CB -0.250 32.333 32.600 -0.028 0.000 1.430 84 M HN 0.483 nan 8.290 nan 0.000 0.481 85 L N 0.343 121.553 121.223 -0.022 0.000 2.322 85 L HA 0.346 4.689 4.340 0.004 0.000 0.281 85 L C 1.211 178.058 176.870 -0.039 0.000 1.014 85 L CA -0.223 54.598 54.840 -0.031 0.000 0.815 85 L CB 1.549 43.595 42.059 -0.022 0.000 1.247 85 L HN 0.763 nan 8.230 nan 0.000 0.421 86 E N 1.473 121.645 120.200 -0.046 0.000 2.102 86 E HA 0.073 4.425 4.350 0.004 0.000 0.190 86 E C 0.141 176.724 176.600 -0.028 0.000 0.971 86 E CA 0.750 57.139 56.400 -0.018 0.000 0.821 86 E CB 0.679 30.382 29.700 0.004 0.000 0.777 86 E HN 0.316 nan 8.360 nan 0.000 0.460 87 K N 0.255 120.612 120.400 -0.073 0.000 2.556 87 K HA 0.365 4.687 4.320 0.004 0.000 0.274 87 K C -1.447 174.984 176.600 -0.281 0.000 0.966 87 K CA -0.761 55.394 56.287 -0.219 0.000 0.865 87 K CB 1.723 34.048 32.500 -0.291 0.000 1.444 87 K HN -0.026 nan 8.250 nan 0.000 0.433 88 I N 2.166 122.441 120.570 -0.490 0.000 2.545 88 I HA 0.407 4.580 4.170 0.004 0.000 0.292 88 I C -1.015 174.740 176.117 -0.602 0.000 1.040 88 I CA -0.754 60.352 61.300 -0.324 0.000 1.068 88 I CB 1.271 39.178 38.000 -0.155 0.000 1.251 88 I HN 0.458 nan 8.210 nan 0.000 0.424 89 Y N 5.470 125.869 120.300 0.165 0.000 2.329 89 Y HA 0.554 5.106 4.550 0.004 0.000 0.328 89 Y C -0.016 176.102 175.900 0.363 0.000 0.992 89 Y CA -0.489 57.750 58.100 0.232 0.000 1.151 89 Y CB 1.853 40.437 38.460 0.207 0.000 1.150 89 Y HN 0.323 nan 8.280 nan 0.000 0.450 90 I N 3.112 123.919 120.570 0.394 0.000 2.460 90 I HA 0.215 4.387 4.170 0.004 0.000 0.298 90 I C 0.139 176.399 176.117 0.237 0.000 0.989 90 I CA -1.063 60.386 61.300 0.249 0.000 1.173 90 I CB 1.119 39.193 38.000 0.123 0.000 1.338 90 I HN 0.602 nan 8.210 nan 0.000 0.456 91 H N 8.216 127.111 119.070 -0.291 0.000 3.070 91 H HA 0.051 4.610 4.556 0.004 0.000 0.313 91 H C -1.675 173.577 175.328 -0.127 0.000 0.997 91 H CA -1.293 54.360 56.048 -0.658 0.000 1.438 91 H CB 1.270 30.442 29.762 -0.984 0.000 1.455 91 H HN 0.346 nan 8.280 nan 0.000 0.575 92 P HA -0.087 nan 4.420 nan 0.000 0.228 92 P C 0.510 177.957 177.300 0.245 0.000 1.151 92 P CA 0.964 64.173 63.100 0.182 0.000 0.770 92 P CB 0.368 32.139 31.700 0.117 0.000 0.786 93 R N -1.267 119.494 120.500 0.435 0.000 2.546 93 R HA 0.129 4.471 4.340 0.004 0.000 0.320 93 R C 0.149 176.461 176.300 0.019 0.000 1.021 93 R CA -0.714 55.480 56.100 0.156 0.000 1.088 93 R CB -0.345 30.017 30.300 0.103 0.000 1.278 93 R HN 0.182 nan 8.270 nan 0.000 0.557 94 Y N 2.388 122.670 120.300 -0.030 0.000 2.569 94 Y HA 0.025 4.577 4.550 0.003 0.000 0.332 94 Y C 0.052 175.953 175.900 0.002 0.000 1.120 94 Y CA -0.539 57.531 58.100 -0.050 0.000 1.416 94 Y CB 0.217 38.704 38.460 0.044 0.000 1.210 94 Y HN -0.108 nan 8.280 nan 0.000 0.528 95 N N 8.652 127.154 118.700 -0.329 0.000 2.801 95 N HA 0.025 4.767 4.740 0.004 0.000 0.235 95 N C -0.260 174.860 175.510 -0.650 0.000 1.069 95 N CA -0.465 52.291 53.050 -0.490 0.000 0.946 95 N CB -0.011 38.300 38.487 -0.293 0.000 1.212 95 N HN 0.901 nan 8.380 nan 0.000 0.509 96 W N 3.449 124.195 121.300 -0.924 0.000 3.043 96 W HA 0.199 4.861 4.660 0.003 0.000 0.435 96 W C 0.626 176.968 176.519 -0.296 0.000 0.851 96 W CA -0.623 56.326 57.345 -0.660 0.000 2.031 96 W CB -0.440 28.662 29.460 -0.596 0.000 0.919 96 W HN 0.291 nan 8.180 nan 0.000 0.796 97 E N 3.428 123.435 120.200 -0.322 0.000 2.675 97 E HA -0.363 3.990 4.350 0.004 0.000 0.244 97 E C 1.484 177.982 176.600 -0.171 0.000 0.956 97 E CA 3.160 59.428 56.400 -0.220 0.000 1.237 97 E CB -0.647 28.921 29.700 -0.221 0.000 1.217 97 E HN 0.557 nan 8.360 nan 0.000 0.503 98 N N -0.380 118.218 118.700 -0.171 0.000 2.200 98 N HA 0.110 4.852 4.740 0.004 0.000 0.224 98 N C 0.177 175.614 175.510 -0.123 0.000 1.179 98 N CA 0.373 53.329 53.050 -0.156 0.000 0.877 98 N CB 0.045 38.438 38.487 -0.156 0.000 1.072 98 N HN 0.341 nan 8.380 nan 0.000 0.519 99 L N -0.319 120.850 121.223 -0.089 0.000 3.843 99 L HA -0.246 4.096 4.340 0.004 0.000 0.411 99 L C -0.545 176.366 176.870 0.069 0.000 1.205 99 L CA 0.621 55.489 54.840 0.048 0.000 0.945 99 L CB -1.789 40.310 42.059 0.066 0.000 1.929 99 L HN 0.262 nan 8.230 nan 0.000 0.934 100 D N 1.578 121.964 120.400 -0.024 0.000 2.458 100 D HA 0.198 4.840 4.640 0.004 0.000 0.243 100 D C 0.906 177.201 176.300 -0.009 0.000 1.146 100 D CA 0.409 54.388 54.000 -0.036 0.000 0.877 100 D CB 0.441 41.188 40.800 -0.089 0.000 1.176 100 D HN 0.211 nan 8.370 nan 0.000 0.461 101 R N 1.926 122.391 120.500 -0.058 0.000 3.332 101 R HA -0.195 4.147 4.340 0.004 0.000 0.263 101 R C -0.807 175.467 176.300 -0.043 0.000 1.053 101 R CA 0.461 56.456 56.100 -0.174 0.000 0.705 101 R CB -1.792 28.193 30.300 -0.525 0.000 1.166 101 R HN 0.474 nan 8.270 nan 0.000 0.427 102 D N 1.498 121.925 120.400 0.046 0.000 2.551 102 D HA 0.312 4.954 4.640 0.004 0.000 0.223 102 D C -0.098 176.151 176.300 -0.085 0.000 1.144 102 D CA 0.136 54.136 54.000 0.000 0.000 1.025 102 D CB 0.085 40.977 40.800 0.154 0.000 1.085 102 D HN 0.408 nan 8.370 nan 0.000 0.506 103 I N 0.785 121.248 120.570 -0.179 0.000 2.894 103 I HA 0.723 4.895 4.170 0.004 0.000 0.302 103 I C -1.746 174.330 176.117 -0.068 0.000 1.188 103 I CA -0.704 60.554 61.300 -0.071 0.000 1.014 103 I CB 1.860 39.855 38.000 -0.009 0.000 1.242 103 I HN 0.258 nan 8.210 nan 0.000 0.430 104 A N 6.680 129.585 122.820 0.143 0.000 2.604 104 A HA 0.762 5.084 4.320 0.004 0.000 0.295 104 A C -2.177 175.650 177.584 0.405 0.000 1.067 104 A CA -0.511 51.700 52.037 0.289 0.000 0.683 104 A CB 1.639 20.704 19.000 0.109 0.000 1.281 104 A HN 0.624 nan 8.150 nan 0.000 0.407 105 L N 1.211 122.740 121.223 0.511 0.000 2.362 105 L HA 0.738 5.080 4.340 0.004 0.000 0.271 105 L C -0.564 176.608 176.870 0.503 0.000 1.002 105 L CA -0.407 54.725 54.840 0.486 0.000 0.818 105 L CB 2.098 44.404 42.059 0.412 0.000 1.298 105 L HN 0.791 nan 8.230 nan 0.000 0.420 106 M N 3.482 123.353 119.600 0.451 0.000 2.327 106 M HA 0.420 4.903 4.480 0.004 0.000 0.298 106 M C -0.870 175.502 176.300 0.119 0.000 1.065 106 M CA -0.683 54.772 55.300 0.259 0.000 0.916 106 M CB 2.433 35.123 32.600 0.149 0.000 1.630 106 M HN 0.253 nan 8.290 nan 0.000 0.442 107 K N 4.043 124.362 120.400 -0.136 0.000 2.240 107 K HA 0.526 4.848 4.320 0.004 0.000 0.271 107 K C -1.045 175.393 176.600 -0.271 0.000 1.018 107 K CA -0.365 55.582 56.287 -0.567 0.000 0.874 107 K CB 0.885 32.943 32.500 -0.738 0.000 1.098 107 K HN 0.779 nan 8.250 nan 0.000 0.458 108 L N 4.006 125.084 121.223 -0.242 0.000 2.453 108 L HA 0.076 4.419 4.340 0.004 0.000 0.272 108 L C 1.806 178.604 176.870 -0.121 0.000 1.182 108 L CA 0.117 54.883 54.840 -0.122 0.000 0.858 108 L CB 0.433 42.446 42.059 -0.078 0.000 1.120 108 L HN 0.614 nan 8.230 nan 0.000 0.474 109 K N 1.806 122.162 120.400 -0.074 0.000 2.209 109 K HA -0.092 4.231 4.320 0.004 0.000 0.204 109 K C 0.392 176.954 176.600 -0.063 0.000 1.048 109 K CA 1.329 57.580 56.287 -0.059 0.000 0.940 109 K CB 0.237 32.714 32.500 -0.040 0.000 0.729 109 K HN 0.436 nan 8.250 nan 0.000 0.451 110 K N 0.904 121.267 120.400 -0.063 0.000 2.565 110 K HA 0.242 4.564 4.320 0.004 0.000 0.249 110 K C -2.725 173.836 176.600 -0.065 0.000 0.958 110 K CA -2.252 53.999 56.287 -0.061 0.000 0.806 110 K CB 1.691 34.162 32.500 -0.047 0.000 1.194 110 K HN -0.195 nan 8.250 nan 0.000 0.434 111 P HA -0.120 nan 4.420 nan 0.000 0.267 111 P C -0.414 176.833 177.300 -0.089 0.000 1.195 111 P CA -0.340 62.708 63.100 -0.088 0.000 0.773 111 P CB 0.680 32.317 31.700 -0.105 0.000 0.837 112 V N -0.245 119.613 119.914 -0.094 0.000 2.547 112 V HA 0.741 4.863 4.120 0.004 0.000 0.299 112 V C -0.244 175.719 176.094 -0.218 0.000 1.040 112 V CA -0.942 61.309 62.300 -0.082 0.000 0.913 112 V CB 1.238 33.075 31.823 0.023 0.000 0.992 112 V HN 0.741 nan 8.190 nan 0.000 0.449 113 A N 5.199 127.924 122.820 -0.158 0.000 2.328 113 A HA 0.718 5.040 4.320 0.004 0.000 0.284 113 A C -0.341 177.179 177.584 -0.108 0.000 1.160 113 A CA -0.392 51.513 52.037 -0.221 0.000 0.818 113 A CB -0.170 18.770 19.000 -0.099 0.000 1.087 113 A HN 0.768 nan 8.150 nan 0.000 0.504 114 F N 1.755 121.644 119.950 -0.103 0.000 2.450 114 F HA 0.466 4.996 4.527 0.004 0.000 0.339 114 F C 1.342 177.111 175.800 -0.052 0.000 1.146 114 F CA 0.202 58.070 58.000 -0.221 0.000 1.267 114 F CB 0.808 39.398 39.000 -0.683 0.000 1.178 114 F HN 0.748 nan 8.300 nan 0.000 0.585 115 S N -0.515 115.350 115.700 0.275 0.000 2.973 115 S HA 0.367 4.840 4.470 0.004 0.000 0.317 115 S C 0.012 174.735 174.600 0.206 0.000 1.196 115 S CA -0.734 57.601 58.200 0.226 0.000 0.894 115 S CB 1.248 64.571 63.200 0.204 0.000 1.292 115 S HN 0.372 nan 8.310 nan 0.000 0.614 116 D N -0.120 120.227 120.400 -0.089 0.000 2.317 116 D HA 0.130 4.772 4.640 0.004 0.000 0.211 116 D C 0.512 176.556 176.300 -0.427 0.000 0.966 116 D CA 1.123 54.910 54.000 -0.355 0.000 0.876 116 D CB -0.202 40.216 40.800 -0.637 0.000 0.927 116 D HN 0.568 nan 8.370 nan 0.000 0.519 117 Y N -0.472 119.908 120.300 0.133 0.000 2.467 117 Y HA 0.381 4.933 4.550 0.004 0.000 0.250 117 Y C 0.640 176.623 175.900 0.139 0.000 1.155 117 Y CA -0.190 58.000 58.100 0.150 0.000 1.249 117 Y CB 0.919 39.522 38.460 0.239 0.000 1.146 117 Y HN -0.216 nan 8.280 nan 0.000 0.524 118 I N 0.299 121.040 120.570 0.285 0.000 2.497 118 I HA 0.338 4.510 4.170 0.004 0.000 0.284 118 I C -1.237 175.030 176.117 0.251 0.000 1.060 118 I CA -0.386 61.071 61.300 0.261 0.000 1.071 118 I CB 1.402 39.559 38.000 0.262 0.000 1.216 118 I HN 0.044 nan 8.210 nan 0.000 0.442 119 H N 5.659 124.755 119.070 0.043 0.000 3.037 119 H HA 0.470 5.028 4.556 0.004 0.000 0.355 119 H C -2.767 172.566 175.328 0.008 0.000 1.263 119 H CA -1.020 54.911 56.048 -0.195 0.000 1.129 119 H CB 3.084 32.751 29.762 -0.157 0.000 1.861 119 H HN 0.236 nan 8.280 nan 0.000 0.546 120 P HA 0.146 nan 4.420 nan 0.000 0.282 120 P C -0.673 176.671 177.300 0.074 0.000 1.249 120 P CA -0.335 62.807 63.100 0.070 0.000 0.806 120 P CB 1.946 33.614 31.700 -0.052 0.000 0.984 121 V N 3.192 123.026 119.914 -0.135 0.000 2.863 121 V HA 0.247 4.369 4.120 0.004 0.000 0.307 121 V C -0.061 175.794 176.094 -0.397 0.000 1.061 121 V CA -0.360 61.515 62.300 -0.707 0.000 1.024 121 V CB 1.165 32.288 31.823 -1.167 0.000 1.049 121 V HN 0.698 nan 8.190 nan 0.000 0.471 122 C N 5.460 124.464 119.300 -0.494 0.000 2.459 122 C HA 0.505 4.967 4.460 0.004 0.000 0.374 122 C C 0.136 175.003 174.990 -0.206 0.000 1.241 122 C CA -0.824 57.939 59.018 -0.424 0.000 2.352 122 C CB 0.101 27.287 27.740 -0.922 0.000 2.490 122 C HN 0.718 nan 8.230 nan 0.000 0.583 123 L N 4.773 125.984 121.223 -0.020 0.000 2.309 123 L HA 0.432 4.774 4.340 0.004 0.000 0.282 123 L C -1.804 175.262 176.870 0.326 0.000 1.036 123 L CA -1.358 53.572 54.840 0.151 0.000 0.806 123 L CB 1.504 43.640 42.059 0.130 0.000 1.220 123 L HN 0.477 nan 8.230 nan 0.000 0.429 124 P HA 0.096 nan 4.420 nan 0.000 0.272 124 P C -1.519 175.889 177.300 0.181 0.000 1.230 124 P CA -0.317 62.941 63.100 0.264 0.000 0.788 124 P CB 1.031 32.774 31.700 0.071 0.000 0.949 125 D N 0.676 121.067 120.400 -0.015 0.000 2.506 125 D HA 0.200 4.842 4.640 0.004 0.000 0.254 125 D C 1.210 177.268 176.300 -0.402 0.000 1.089 125 D CA -0.939 53.057 54.000 -0.006 0.000 1.050 125 D CB 1.223 42.039 40.800 0.028 0.000 1.221 125 D HN 0.270 nan 8.370 nan 0.000 0.589 126 R N -0.159 120.178 120.500 -0.271 0.000 2.136 126 R HA -0.285 4.057 4.340 0.004 0.000 0.242 126 R C 1.863 177.931 176.300 -0.388 0.000 1.131 126 R CA 2.456 58.315 56.100 -0.401 0.000 0.937 126 R CB -0.275 30.025 30.300 -0.000 0.000 0.863 126 R HN 0.532 nan 8.270 nan 0.000 0.435 127 E N 0.131 120.194 120.200 -0.227 0.000 2.038 127 E HA -0.084 4.269 4.350 0.004 0.000 0.195 127 E C -0.132 176.316 176.600 -0.252 0.000 1.000 127 E CA 1.545 57.830 56.400 -0.193 0.000 0.803 127 E CB -0.249 29.373 29.700 -0.131 0.000 0.750 127 E HN 0.261 nan 8.360 nan 0.000 0.448 128 T N 1.809 116.174 114.554 -0.316 0.000 2.793 128 T HA 0.147 4.499 4.350 0.004 0.000 0.289 128 T C 0.358 174.832 174.700 -0.376 0.000 0.956 128 T CA 0.463 62.322 62.100 -0.401 0.000 1.177 128 T CB 0.502 68.989 68.868 -0.635 0.000 0.897 128 T HN 0.250 nan 8.240 nan 0.000 0.533 129 L N 2.424 123.608 121.223 -0.066 0.000 2.208 129 L HA -0.124 4.219 4.340 0.004 0.000 0.478 129 L C 0.676 177.549 176.870 0.005 0.000 0.724 129 L CA 0.869 55.727 54.840 0.029 0.000 2.975 129 L CB -1.221 40.787 42.059 -0.085 0.000 0.837 129 L HN 0.642 nan 8.230 nan 0.000 0.703 130 L N 2.244 123.379 121.223 -0.147 0.000 2.384 130 L HA 0.200 4.543 4.340 0.004 0.000 0.258 130 L C 0.245 176.952 176.870 -0.273 0.000 1.266 130 L CA 0.437 55.117 54.840 -0.266 0.000 1.162 130 L CB -0.144 41.725 42.059 -0.317 0.000 1.375 130 L HN 0.197 nan 8.230 nan 0.000 0.420 131 Q N 1.952 121.550 119.800 -0.337 0.000 2.285 131 Q HA 0.455 4.797 4.340 0.004 0.000 0.269 131 Q C -0.301 175.425 176.000 -0.455 0.000 1.030 131 Q CA -0.635 54.880 55.803 -0.480 0.000 0.788 131 Q CB 2.642 30.886 28.738 -0.823 0.000 1.266 131 Q HN 0.525 nan 8.270 nan 0.000 0.438 132 A N 0.865 123.494 122.820 -0.319 0.000 2.586 132 A HA 0.343 4.665 4.320 0.004 0.000 0.231 132 A C 1.281 178.738 177.584 -0.210 0.000 1.055 132 A CA 1.576 53.476 52.037 -0.227 0.000 0.756 132 A CB -0.367 18.526 19.000 -0.178 0.000 0.988 132 A HN 1.121 nan 8.150 nan 0.000 0.509 133 G N 0.128 108.869 108.800 -0.098 0.000 2.420 133 G HA2 -0.234 3.729 3.960 0.004 0.000 0.221 133 G HA3 -0.234 3.729 3.960 0.004 0.000 0.221 133 G C 0.228 175.212 174.900 0.140 0.000 1.117 133 G CA 0.359 45.460 45.100 0.001 0.000 0.657 133 G HN 0.889 nan 8.290 nan 0.000 0.512 134 Y N 2.495 122.756 120.300 -0.065 0.000 2.497 134 Y HA 0.485 5.037 4.550 0.004 0.000 0.334 134 Y C 1.280 177.158 175.900 -0.038 0.000 1.199 134 Y CA -0.461 57.604 58.100 -0.059 0.000 1.425 134 Y CB 0.469 38.880 38.460 -0.082 0.000 1.291 134 Y HN 0.211 nan 8.280 nan 0.000 0.562 135 K N 1.773 122.232 120.400 0.098 0.000 2.130 135 K HA 0.639 4.961 4.320 0.004 0.000 0.268 135 K C 0.354 176.947 176.600 -0.012 0.000 0.983 135 K CA -0.529 55.782 56.287 0.041 0.000 0.893 135 K CB 1.501 34.009 32.500 0.013 0.000 1.066 135 K HN 0.846 nan 8.250 nan 0.000 0.450 136 G N 1.051 109.789 108.800 -0.103 0.000 3.013 136 G HA2 0.547 4.510 3.960 0.004 0.000 0.278 136 G HA3 0.547 4.510 3.960 0.004 0.000 0.278 136 G C -1.369 173.178 174.900 -0.588 0.000 1.353 136 G CA -0.634 44.131 45.100 -0.557 0.000 1.043 136 G HN 0.522 nan 8.290 nan 0.000 0.523 137 R N -0.682 119.418 120.500 -0.666 0.000 2.575 137 R HA 0.625 4.967 4.340 0.004 0.000 0.293 137 R C -1.717 174.414 176.300 -0.282 0.000 0.983 137 R CA -0.429 55.493 56.100 -0.297 0.000 0.887 137 R CB 2.177 32.467 30.300 -0.017 0.000 1.184 137 R HN 0.346 nan 8.270 nan 0.000 0.445 138 V N 2.997 122.859 119.914 -0.086 0.000 2.628 138 V HA 0.567 4.689 4.120 0.004 0.000 0.306 138 V C -0.300 175.831 176.094 0.061 0.000 1.045 138 V CA -0.606 61.745 62.300 0.085 0.000 0.905 138 V CB 2.082 34.067 31.823 0.271 0.000 0.997 138 V HN 1.008 nan 8.190 nan 0.000 0.436 139 T N 0.258 114.857 114.554 0.076 0.000 2.906 139 T HA 0.960 5.313 4.350 0.004 0.000 0.295 139 T C -0.200 174.506 174.700 0.011 0.000 1.075 139 T CA -0.469 61.628 62.100 -0.005 0.000 1.005 139 T CB 2.159 71.001 68.868 -0.043 0.000 1.136 139 T HN 1.436 nan 8.240 nan 0.000 0.498 140 G N -0.518 108.225 108.800 -0.095 0.000 2.355 140 G HA2 0.386 4.348 3.960 0.004 0.000 0.296 140 G HA3 0.386 4.348 3.960 0.004 0.000 0.296 140 G C -1.140 173.678 174.900 -0.137 0.000 1.507 140 G CA -0.810 44.271 45.100 -0.031 0.000 0.823 140 G HN 0.666 nan 8.290 nan 0.000 0.569 141 W N 1.248 122.562 121.300 0.023 0.000 3.239 141 W HA 0.312 4.974 4.660 0.004 0.000 0.348 141 W C 1.248 177.772 176.519 0.008 0.000 1.183 141 W CA 0.254 57.607 57.345 0.013 0.000 1.819 141 W CB 0.835 30.293 29.460 -0.003 0.000 1.091 141 W HN 0.844 nan 8.180 nan 0.000 0.629 142 G N 1.425 110.323 108.800 0.163 0.000 2.712 142 G HA2 -0.073 3.890 3.960 0.004 0.000 0.258 142 G HA3 -0.073 3.890 3.960 0.004 0.000 0.258 142 G C 0.376 175.328 174.900 0.087 0.000 1.241 142 G CA -0.495 44.672 45.100 0.112 0.000 0.923 142 G HN -0.070 nan 8.290 nan 0.000 0.548 143 N N -0.530 118.212 118.700 0.070 0.000 2.353 143 N HA -0.031 4.711 4.740 0.004 0.000 0.248 143 N C 1.287 176.826 175.510 0.048 0.000 1.240 143 N CA 0.018 53.102 53.050 0.058 0.000 0.862 143 N CB 1.181 39.697 38.487 0.048 0.000 1.086 143 N HN 0.335 nan 8.380 nan 0.000 0.453 144 L N 0.414 121.662 121.223 0.043 0.000 2.509 144 L HA 0.050 4.392 4.340 0.004 0.000 0.222 144 L C 1.001 177.891 176.870 0.033 0.000 1.123 144 L CA 0.620 55.480 54.840 0.034 0.000 0.856 144 L CB -0.214 41.863 42.059 0.031 0.000 0.985 144 L HN 0.629 nan 8.230 nan 0.000 0.456 145 K N -1.305 119.115 120.400 0.034 0.000 2.428 145 K HA 0.383 4.705 4.320 0.004 0.000 0.279 145 K C -1.037 175.581 176.600 0.030 0.000 1.041 145 K CA -0.920 55.384 56.287 0.030 0.000 0.887 145 K CB 1.038 33.554 32.500 0.025 0.000 1.535 145 K HN -0.247 nan 8.250 nan 0.000 0.417 146 E N 1.851 122.066 120.200 0.025 0.000 2.152 146 E HA 0.119 4.471 4.350 0.004 0.000 0.285 146 E C -0.441 176.172 176.600 0.022 0.000 1.043 146 E CA -0.372 56.042 56.400 0.023 0.000 0.839 146 E CB 1.227 30.939 29.700 0.019 0.000 1.069 146 E HN 0.576 nan 8.360 nan 0.000 0.399 150 G N 0.360 109.183 108.800 0.039 0.000 2.695 150 G HA2 0.060 4.022 3.960 0.004 0.000 0.219 150 G HA3 0.060 4.022 3.960 0.004 0.000 0.219 150 G C -0.440 174.492 174.900 0.053 0.000 1.295 150 G CA 0.670 45.796 45.100 0.042 0.000 0.882 150 G HN 0.362 nan 8.290 nan 0.000 0.570 151 Q N 0.561 120.402 119.800 0.068 0.000 2.387 151 Q HA 0.505 4.848 4.340 0.004 0.000 0.273 151 Q C -2.592 173.475 176.000 0.112 0.000 1.089 151 Q CA -1.914 53.946 55.803 0.094 0.000 0.824 151 Q CB 2.482 31.287 28.738 0.112 0.000 1.367 151 Q HN 0.223 nan 8.270 nan 0.000 0.443 152 P HA 0.079 nan 4.420 nan 0.000 0.276 152 P C -0.349 177.092 177.300 0.236 0.000 1.252 152 P CA -0.378 62.801 63.100 0.132 0.000 0.802 152 P CB 1.212 32.938 31.700 0.044 0.000 1.035 153 S N -0.686 115.127 115.700 0.188 0.000 2.540 153 S HA 0.242 4.715 4.470 0.004 0.000 0.218 153 S C 0.502 175.283 174.600 0.302 0.000 0.977 153 S CA -0.175 58.161 58.200 0.226 0.000 0.918 153 S CB -0.117 63.164 63.200 0.134 0.000 0.806 153 S HN 0.267 nan 8.310 nan 0.000 0.496 154 V N 1.966 122.012 119.914 0.220 0.000 2.841 154 V HA 0.451 4.573 4.120 0.004 0.000 0.310 154 V C -0.561 175.391 176.094 -0.237 0.000 1.090 154 V CA -1.148 61.226 62.300 0.123 0.000 0.930 154 V CB 1.967 33.808 31.823 0.031 0.000 1.014 154 V HN 0.420 nan 8.190 nan 0.000 0.425 155 L N 4.460 125.345 121.223 -0.564 0.000 2.578 155 L HA 0.165 4.508 4.340 0.004 0.000 0.279 155 L C 0.156 176.688 176.870 -0.564 0.000 1.227 155 L CA 1.040 55.188 54.840 -1.154 0.000 0.900 155 L CB 0.211 41.620 42.059 -1.084 0.000 1.144 155 L HN 0.647 nan 8.230 nan 0.000 0.496 156 Q N 3.998 123.501 119.800 -0.495 0.000 2.226 156 Q HA 0.609 4.951 4.340 0.004 0.000 0.256 156 Q C -0.992 174.893 176.000 -0.192 0.000 0.962 156 Q CA -0.500 55.152 55.803 -0.252 0.000 0.887 156 Q CB 2.325 30.964 28.738 -0.165 0.000 1.282 156 Q HN 0.594 nan 8.270 nan 0.000 0.449 157 V N 1.161 121.003 119.914 -0.120 0.000 2.971 157 V HA 0.798 4.921 4.120 0.004 0.000 0.309 157 V C -1.611 174.468 176.094 -0.025 0.000 1.130 157 V CA -0.679 61.573 62.300 -0.081 0.000 0.964 157 V CB 2.475 34.233 31.823 -0.107 0.000 1.029 157 V HN 0.536 nan 8.190 nan 0.000 0.427 158 V N 5.531 125.449 119.914 0.006 0.000 2.924 158 V HA 0.607 4.730 4.120 0.004 0.000 0.300 158 V C -1.488 174.636 176.094 0.050 0.000 1.227 158 V CA -0.683 61.647 62.300 0.050 0.000 0.954 158 V CB 2.623 34.498 31.823 0.087 0.000 1.055 158 V HN 0.998 nan 8.190 nan 0.000 0.429 159 N N 5.845 124.588 118.700 0.072 0.000 2.456 159 N HA 0.760 5.502 4.740 0.004 0.000 0.288 159 N C -1.119 174.429 175.510 0.064 0.000 1.059 159 N CA -0.180 52.896 53.050 0.042 0.000 0.946 159 N CB 1.918 40.443 38.487 0.064 0.000 1.150 159 N HN 0.619 nan 8.380 nan 0.000 0.479 160 L N 2.105 123.320 121.223 -0.013 0.000 2.409 160 L HA 0.571 4.913 4.340 0.004 0.000 0.262 160 L C -2.444 174.365 176.870 -0.102 0.000 0.992 160 L CA -1.911 52.855 54.840 -0.122 0.000 0.817 160 L CB 3.083 45.168 42.059 0.043 0.000 1.350 160 L HN 0.269 nan 8.230 nan 0.000 0.411 161 P HA 0.279 nan 4.420 nan 0.000 0.282 161 P C -0.631 176.639 177.300 -0.050 0.000 1.249 161 P CA -0.290 62.734 63.100 -0.126 0.000 0.806 161 P CB 1.262 32.846 31.700 -0.194 0.000 0.984 162 I N 1.923 122.483 120.570 -0.018 0.000 2.588 162 I HA 0.099 4.271 4.170 0.004 0.000 0.283 162 I C 0.577 176.605 176.117 -0.149 0.000 1.119 162 I CA -0.333 60.906 61.300 -0.101 0.000 1.419 162 I CB 0.757 38.640 38.000 -0.194 0.000 1.394 162 I HN 0.036 nan 8.210 nan 0.000 0.562 163 V N 6.051 125.846 119.914 -0.197 0.000 2.532 163 V HA 0.162 4.284 4.120 0.004 0.000 0.295 163 V C 0.154 176.114 176.094 -0.223 0.000 1.041 163 V CA -0.879 61.252 62.300 -0.283 0.000 0.926 163 V CB 1.698 33.173 31.823 -0.581 0.000 0.992 163 V HN 0.704 nan 8.190 nan 0.000 0.457 164 E N 5.197 125.284 120.200 -0.189 0.000 2.414 164 E HA 0.072 4.424 4.350 0.004 0.000 0.263 164 E C 0.782 177.321 176.600 -0.103 0.000 1.000 164 E CA -0.245 56.078 56.400 -0.129 0.000 0.914 164 E CB 0.599 30.238 29.700 -0.101 0.000 0.948 164 E HN 0.503 nan 8.360 nan 0.000 0.444 165 R N 2.282 122.751 120.500 -0.052 0.000 2.140 165 R HA -0.180 4.163 4.340 0.004 0.000 0.250 165 R C -0.669 175.636 176.300 0.009 0.000 1.150 165 R CA 2.032 58.132 56.100 -0.000 0.000 0.966 165 R CB -1.466 28.850 30.300 0.025 0.000 0.869 165 R HN 0.455 nan 8.270 nan 0.000 0.445 166 P HA -0.122 nan 4.420 nan 0.000 0.215 166 P C 1.445 178.753 177.300 0.014 0.000 1.153 166 P CA 1.112 64.216 63.100 0.007 0.000 0.853 166 P CB 0.032 31.730 31.700 -0.003 0.000 0.788 167 V N -0.902 118.999 119.914 -0.023 0.000 2.358 167 V HA -0.246 3.877 4.120 0.004 0.000 0.246 167 V C 2.502 178.599 176.094 0.006 0.000 1.047 167 V CA 1.870 64.155 62.300 -0.025 0.000 1.035 167 V CB -1.483 30.267 31.823 -0.122 0.000 0.658 167 V HN 0.202 nan 8.190 nan 0.000 0.452 168 c N -0.204 118.370 118.600 -0.043 0.000 2.429 168 c HA -0.147 4.426 4.570 0.004 0.000 0.277 168 c C 2.770 177.023 174.090 0.273 0.000 1.262 168 c CA 1.188 57.560 56.329 0.073 0.000 1.733 168 c CB -0.908 41.596 42.510 -0.011 0.000 2.010 168 c HN 0.574 nan 8.230 nan 0.000 0.483 169 K N 0.779 121.288 120.400 0.181 0.000 2.103 169 K HA -0.185 4.137 4.320 0.004 0.000 0.207 169 K C 1.216 177.891 176.600 0.125 0.000 1.048 169 K CA 1.731 58.109 56.287 0.152 0.000 0.930 169 K CB -0.221 32.333 32.500 0.090 0.000 0.716 169 K HN 0.457 nan 8.250 nan 0.000 0.444 170 D N -0.176 120.294 120.400 0.117 0.000 2.317 170 D HA -0.068 4.574 4.640 0.004 0.000 0.211 170 D C 1.781 178.159 176.300 0.129 0.000 0.966 170 D CA 0.994 55.054 54.000 0.101 0.000 0.876 170 D CB 0.220 41.070 40.800 0.084 0.000 0.927 170 D HN 0.309 nan 8.370 nan 0.000 0.519 171 S N -1.097 114.722 115.700 0.199 0.000 2.496 171 S HA 0.005 4.477 4.470 0.004 0.000 0.224 171 S C 1.062 175.770 174.600 0.179 0.000 0.996 171 S CA 0.115 58.449 58.200 0.223 0.000 0.927 171 S CB 0.289 63.722 63.200 0.387 0.000 0.774 171 S HN 0.086 nan 8.310 nan 0.000 0.524 172 T N 0.277 114.928 114.554 0.162 0.000 2.906 172 T HA 0.516 4.868 4.350 0.004 0.000 0.295 172 T C -0.283 174.428 174.700 0.019 0.000 1.061 172 T CA -0.847 61.300 62.100 0.079 0.000 1.000 172 T CB 1.390 70.280 68.868 0.037 0.000 1.103 172 T HN -0.081 nan 8.240 nan 0.000 0.486 173 R N 2.322 122.813 120.500 -0.015 0.000 2.426 173 R HA 0.331 4.673 4.340 0.004 0.000 0.263 173 R C -0.046 176.216 176.300 -0.063 0.000 0.961 173 R CA -0.195 55.888 56.100 -0.028 0.000 1.086 173 R CB -0.556 29.730 30.300 -0.022 0.000 1.186 173 R HN 0.495 nan 8.270 nan 0.000 0.537 174 I N 1.277 121.784 120.570 -0.105 0.000 2.428 174 I HA 0.218 4.390 4.170 0.004 0.000 0.296 174 I C 0.626 176.650 176.117 -0.154 0.000 0.985 174 I CA -1.063 60.145 61.300 -0.154 0.000 1.260 174 I CB 1.129 38.984 38.000 -0.241 0.000 1.389 174 I HN -0.169 nan 8.210 nan 0.000 0.484 175 R N 5.246 125.667 120.500 -0.132 0.000 2.498 175 R HA 0.166 4.509 4.340 0.004 0.000 0.334 175 R C -0.403 175.824 176.300 -0.122 0.000 1.106 175 R CA -0.226 55.810 56.100 -0.105 0.000 0.995 175 R CB -0.248 29.994 30.300 -0.096 0.000 0.989 175 R HN 0.298 nan 8.270 nan 0.000 0.455 176 I N 2.646 123.158 120.570 -0.096 0.000 2.529 176 I HA 0.043 4.215 4.170 0.004 0.000 0.284 176 I C 1.324 177.439 176.117 -0.003 0.000 1.082 176 I CA 0.118 61.383 61.300 -0.059 0.000 1.406 176 I CB 0.724 38.758 38.000 0.058 0.000 1.405 176 I HN 0.584 nan 8.210 nan 0.000 0.548 177 T N 0.821 115.382 114.554 0.013 0.000 2.940 177 T HA 0.368 4.720 4.350 0.004 0.000 0.288 177 T C 0.595 175.329 174.700 0.057 0.000 1.045 177 T CA -0.712 61.397 62.100 0.016 0.000 1.018 177 T CB 1.775 70.633 68.868 -0.017 0.000 1.151 177 T HN 0.448 nan 8.240 nan 0.000 0.529 178 D N 0.535 120.954 120.400 0.032 0.000 2.378 178 D HA -0.022 4.621 4.640 0.004 0.000 0.222 178 D C 0.893 177.216 176.300 0.038 0.000 0.980 178 D CA 0.536 54.559 54.000 0.039 0.000 0.907 178 D CB -0.095 40.704 40.800 -0.002 0.000 0.899 178 D HN 0.455 nan 8.370 nan 0.000 0.527 179 N N 0.428 119.150 118.700 0.037 0.000 2.370 179 N HA 0.063 4.806 4.740 0.004 0.000 0.198 179 N C 0.479 176.089 175.510 0.167 0.000 1.156 179 N CA 0.182 53.263 53.050 0.052 0.000 0.839 179 N CB 0.296 38.774 38.487 -0.016 0.000 0.989 179 N HN 0.417 nan 8.380 nan 0.000 0.468 180 M N -1.302 118.429 119.600 0.219 0.000 2.622 180 M HA 0.626 5.108 4.480 0.004 0.000 0.276 180 M C -1.580 174.919 176.300 0.331 0.000 1.265 180 M CA -1.151 54.290 55.300 0.236 0.000 0.850 180 M CB 2.452 35.170 32.600 0.196 0.000 1.720 180 M HN -0.142 nan 8.290 nan 0.000 0.465 181 F N -0.060 119.991 119.950 0.169 0.000 2.645 181 F HA 0.885 5.414 4.527 0.004 0.000 0.310 181 F C -1.191 174.526 175.800 -0.140 0.000 1.102 181 F CA -1.244 56.758 58.000 0.004 0.000 0.952 181 F CB 0.855 39.798 39.000 -0.096 0.000 1.326 181 F HN 1.103 nan 8.300 nan 0.000 0.456 182 c N 1.902 120.421 118.600 -0.134 0.000 2.562 182 c HA 1.033 5.606 4.570 0.004 0.000 0.332 182 c C -0.472 173.567 174.090 -0.084 0.000 1.201 182 c CA 0.045 56.127 56.329 -0.411 0.000 1.803 182 c CB 0.736 42.598 42.510 -1.079 0.000 2.328 182 c HN 1.615 nan 8.230 nan 0.000 0.500 183 A N 1.477 124.317 122.820 0.033 0.000 2.520 183 A HA 0.734 5.056 4.320 0.004 0.000 0.298 183 A C -1.551 176.158 177.584 0.207 0.000 1.051 183 A CA -0.455 51.621 52.037 0.065 0.000 0.690 183 A CB 0.652 19.680 19.000 0.047 0.000 1.281 183 A HN 0.898 nan 8.150 nan 0.000 0.402 184 Y N 1.051 121.501 120.300 0.251 0.000 2.301 184 Y HA 0.286 4.838 4.550 0.004 0.000 0.328 184 Y C 1.477 177.529 175.900 0.254 0.000 1.242 184 Y CA 0.238 58.461 58.100 0.206 0.000 1.323 184 Y CB 1.163 39.696 38.460 0.121 0.000 1.266 184 Y HN 0.729 nan 8.280 nan 0.000 0.527 185 K N 1.199 121.841 120.400 0.403 0.000 2.426 185 K HA 0.046 4.369 4.320 0.004 0.000 0.193 185 K C -0.177 176.536 176.600 0.187 0.000 1.028 185 K CA 0.039 56.510 56.287 0.308 0.000 1.047 185 K CB 0.052 32.704 32.500 0.254 0.000 0.821 185 K HN 0.582 nan 8.250 nan 0.000 0.513 186 K N 1.445 121.626 120.400 -0.365 0.000 6.851 186 K HA -0.257 4.065 4.320 0.004 0.000 0.589 186 K C -0.241 176.117 176.600 -0.403 0.000 2.565 186 K CA 1.003 56.933 56.287 -0.595 0.000 1.986 186 K CB -0.028 31.682 32.500 -1.316 0.000 1.916 186 K HN 0.236 nan 8.250 nan 0.000 0.280 187 R N 0.084 120.503 120.500 -0.135 0.000 3.055 187 R HA 0.761 5.103 4.340 0.004 0.000 0.231 187 R C -0.041 176.391 176.300 0.221 0.000 1.443 187 R CA -0.587 55.569 56.100 0.092 0.000 1.063 187 R CB 1.734 32.061 30.300 0.044 0.000 1.514 187 R HN 0.846 nan 8.270 nan 0.000 0.510 188 G N 0.860 109.773 108.800 0.188 0.000 2.764 188 G HA2 0.184 4.146 3.960 0.004 0.000 0.678 188 G HA3 0.184 4.146 3.960 0.004 0.000 0.678 188 G C -1.917 173.094 174.900 0.185 0.000 1.341 188 G CA -0.652 44.559 45.100 0.186 0.000 0.836 188 G HN 0.582 nan 8.290 nan 0.000 0.632 189 D N -0.319 120.172 120.400 0.152 0.000 2.728 189 D HA 0.760 5.402 4.640 0.004 0.000 0.249 189 D C 0.402 176.787 176.300 0.141 0.000 1.225 189 D CA 0.725 54.819 54.000 0.158 0.000 0.748 189 D CB 1.565 42.434 40.800 0.114 0.000 1.326 189 D HN 1.231 nan 8.370 nan 0.000 0.426 190 A N 0.313 123.225 122.820 0.154 0.000 2.250 190 A HA 0.778 5.100 4.320 0.004 0.000 0.283 190 A C 0.059 177.687 177.584 0.073 0.000 1.206 190 A CA -0.043 52.065 52.037 0.119 0.000 0.840 190 A CB 0.599 19.665 19.000 0.110 0.000 1.220 190 A HN 0.758 nan 8.150 nan 0.000 0.505 191 c N -2.314 116.323 118.600 0.061 0.000 3.272 191 c HA 0.535 5.107 4.570 0.004 0.000 0.363 191 c C -0.972 173.151 174.090 0.056 0.000 1.514 191 c CA -0.599 55.761 56.329 0.051 0.000 1.185 191 c CB 0.417 42.958 42.510 0.051 0.000 1.716 191 c HN 0.988 nan 8.230 nan 0.000 0.440 192 E N 0.502 120.733 120.200 0.052 0.000 2.529 192 E HA 0.392 4.745 4.350 0.004 0.000 0.259 192 E C 0.985 177.625 176.600 0.066 0.000 0.966 192 E CA 2.213 58.649 56.400 0.060 0.000 0.937 192 E CB 0.087 29.816 29.700 0.048 0.000 0.923 192 E HN 1.378 nan 8.360 nan 0.000 0.468 193 G N 3.417 112.261 108.800 0.073 0.000 2.254 193 G HA2 -0.277 3.685 3.960 0.004 0.000 0.225 193 G HA3 -0.277 3.685 3.960 0.004 0.000 0.225 193 G C 0.799 175.744 174.900 0.076 0.000 1.003 193 G CA 0.192 45.330 45.100 0.063 0.000 0.622 193 G HN 0.576 nan 8.290 nan 0.000 0.507 194 D N 1.209 121.659 120.400 0.084 0.000 2.323 194 D HA 0.164 4.806 4.640 0.004 0.000 0.209 194 D C 1.406 177.759 176.300 0.089 0.000 0.973 194 D CA 0.794 54.851 54.000 0.095 0.000 0.874 194 D CB 0.037 40.894 40.800 0.095 0.000 0.930 194 D HN 0.381 nan 8.370 nan 0.000 0.521 195 S N -0.566 115.181 115.700 0.078 0.000 2.561 195 S HA 0.245 4.717 4.470 0.004 0.000 0.294 195 S C 1.592 176.194 174.600 0.005 0.000 1.294 195 S CA 0.885 59.117 58.200 0.054 0.000 1.055 195 S CB 0.921 64.150 63.200 0.049 0.000 0.819 195 S HN 0.492 nan 8.310 nan 0.000 0.503 196 G N 2.082 110.895 108.800 0.021 0.000 2.268 196 G HA2 -0.199 3.763 3.960 0.004 0.000 0.240 196 G HA3 -0.199 3.763 3.960 0.004 0.000 0.240 196 G C 0.453 175.428 174.900 0.124 0.000 1.010 196 G CA -0.015 45.112 45.100 0.044 0.000 0.618 196 G HN 1.183 nan 8.290 nan 0.000 0.516 197 G N 1.752 110.639 108.800 0.144 0.000 2.554 197 G HA2 0.501 4.463 3.960 0.004 0.000 0.238 197 G HA3 0.501 4.463 3.960 0.004 0.000 0.238 197 G C -1.632 173.415 174.900 0.245 0.000 1.259 197 G CA 0.196 45.411 45.100 0.192 0.000 0.843 197 G HN 0.456 nan 8.290 nan 0.000 0.582 198 P HA 0.318 nan 4.420 nan 0.000 0.284 198 P C -1.362 176.135 177.300 0.329 0.000 1.258 198 P CA -0.569 62.701 63.100 0.284 0.000 0.824 198 P CB 1.514 33.357 31.700 0.239 0.000 1.038 199 F N 3.779 123.843 119.950 0.189 0.000 2.434 199 F HA 0.383 4.913 4.527 0.004 0.000 0.355 199 F C -0.759 175.128 175.800 0.145 0.000 1.115 199 F CA -0.779 57.295 58.000 0.122 0.000 1.010 199 F CB 0.811 39.803 39.000 -0.013 0.000 1.234 199 F HN 0.147 nan 8.300 nan 0.000 0.439 200 V N 4.483 124.364 119.914 -0.055 0.000 2.667 200 V HA 0.699 4.822 4.120 0.004 0.000 0.308 200 V C -0.615 175.542 176.094 0.105 0.000 1.048 200 V CA -0.833 61.542 62.300 0.126 0.000 0.928 200 V CB 1.908 33.883 31.823 0.254 0.000 1.004 200 V HN 0.805 nan 8.190 nan 0.000 0.444 201 M N 3.184 122.886 119.600 0.169 0.000 2.530 201 M HA 0.549 5.032 4.480 0.004 0.000 0.307 201 M C -0.730 175.486 176.300 -0.140 0.000 1.161 201 M CA -0.637 54.669 55.300 0.010 0.000 0.903 201 M CB 2.647 35.245 32.600 -0.004 0.000 1.711 201 M HN 0.799 nan 8.290 nan 0.000 0.451 202 K N 1.103 121.189 120.400 -0.524 0.000 2.234 202 K HA 0.369 4.691 4.320 0.004 0.000 0.277 202 K C -0.014 176.341 176.600 -0.408 0.000 1.038 202 K CA -0.175 55.627 56.287 -0.807 0.000 0.888 202 K CB 1.538 33.245 32.500 -1.321 0.000 1.091 202 K HN 0.721 nan 8.250 nan 0.000 0.467 203 S N 3.493 119.051 115.700 -0.238 0.000 2.371 203 S HA -0.084 4.388 4.470 0.004 0.000 0.159 203 S C 0.593 175.091 174.600 -0.170 0.000 1.281 203 S CA 0.813 58.906 58.200 -0.179 0.000 2.161 203 S CB -0.386 62.747 63.200 -0.112 0.000 0.406 203 S HN 1.025 nan 8.310 nan 0.000 0.374 204 N N 0.958 119.648 118.700 -0.016 0.000 2.231 204 N HA -0.385 4.357 4.740 0.004 0.000 0.232 204 N C 0.189 175.696 175.510 -0.004 0.000 1.357 204 N CA 1.191 54.245 53.050 0.008 0.000 0.795 204 N CB -1.392 37.126 38.487 0.051 0.000 1.266 204 N HN 0.654 nan 8.380 nan 0.000 0.616 205 N N -0.893 117.781 118.700 -0.043 0.000 2.800 205 N HA -0.179 4.563 4.740 0.004 0.000 0.250 205 N C -1.004 174.458 175.510 -0.080 0.000 1.078 205 N CA 1.343 54.346 53.050 -0.078 0.000 0.804 205 N CB -0.597 37.866 38.487 -0.040 0.000 1.135 205 N HN 0.579 nan 8.380 nan 0.000 0.565 206 R N -0.880 119.594 120.500 -0.043 0.000 2.668 206 R HA 0.423 4.765 4.340 0.004 0.000 0.279 206 R C -0.570 175.663 176.300 -0.112 0.000 0.976 206 R CA -0.605 55.469 56.100 -0.044 0.000 0.978 206 R CB 0.667 30.914 30.300 -0.088 0.000 1.133 206 R HN 0.099 nan 8.270 nan 0.000 0.484 207 W N 1.610 122.834 121.300 -0.126 0.000 2.316 207 W HA 0.259 4.922 4.660 0.004 0.000 0.311 207 W C -0.492 175.797 176.519 -0.383 0.000 1.217 207 W CA 0.063 57.314 57.345 -0.155 0.000 1.199 207 W CB 0.460 29.825 29.460 -0.158 0.000 1.202 207 W HN 0.383 nan 8.180 nan 0.000 0.528 208 Y N 1.403 121.698 120.300 -0.008 0.000 2.393 208 Y HA 0.208 4.760 4.550 0.004 0.000 0.341 208 Y C 0.219 176.116 175.900 -0.005 0.000 0.988 208 Y CA -1.418 56.653 58.100 -0.049 0.000 1.078 208 Y CB 1.742 40.175 38.460 -0.045 0.000 1.203 208 Y HN 0.336 nan 8.280 nan 0.000 0.453 209 Q N 3.413 123.271 119.800 0.096 0.000 2.361 209 Q HA 0.194 4.537 4.340 0.004 0.000 0.250 209 Q C -0.059 176.083 176.000 0.235 0.000 1.023 209 Q CA -0.373 55.512 55.803 0.137 0.000 0.915 209 Q CB 0.608 29.386 28.738 0.067 0.000 1.238 209 Q HN 0.734 nan 8.270 nan 0.000 0.451 210 M N 2.173 121.957 119.600 0.306 0.000 2.435 210 M HA 0.289 4.771 4.480 0.004 0.000 0.265 210 M C 0.748 177.263 176.300 0.357 0.000 1.104 210 M CA 0.667 56.127 55.300 0.268 0.000 1.140 210 M CB -0.063 32.653 32.600 0.193 0.000 1.372 210 M HN 0.613 nan 8.290 nan 0.000 0.456 211 G N -0.028 109.049 108.800 0.461 0.000 2.727 211 G HA2 0.735 4.697 3.960 0.004 0.000 0.289 211 G HA3 0.735 4.697 3.960 0.004 0.000 0.289 211 G C -1.501 173.607 174.900 0.346 0.000 1.418 211 G CA -0.631 44.694 45.100 0.374 0.000 0.818 211 G HN 0.126 nan 8.290 nan 0.000 0.486 212 I N 0.591 121.327 120.570 0.276 0.000 2.466 212 I HA 0.264 4.436 4.170 0.004 0.000 0.289 212 I C -0.026 176.231 176.117 0.233 0.000 1.026 212 I CA -1.034 60.423 61.300 0.261 0.000 1.078 212 I CB 2.299 40.405 38.000 0.177 0.000 1.249 212 I HN 0.135 nan 8.210 nan 0.000 0.429 213 V N 4.958 125.019 119.914 0.244 0.000 2.509 213 V HA -0.058 4.065 4.120 0.004 0.000 0.297 213 V C 0.956 177.038 176.094 -0.019 0.000 1.014 213 V CA 0.952 63.241 62.300 -0.019 0.000 1.127 213 V CB 0.893 32.753 31.823 0.063 0.000 0.925 213 V HN 0.999 nan 8.190 nan 0.000 0.480 214 S N 3.465 119.096 115.700 -0.116 0.000 3.148 214 S HA 0.645 5.117 4.470 0.004 0.000 0.246 214 S C 0.388 175.015 174.600 0.044 0.000 1.041 214 S CA 0.677 58.917 58.200 0.065 0.000 0.813 214 S CB 0.576 63.805 63.200 0.048 0.000 0.813 214 S HN 1.111 nan 8.310 nan 0.000 0.546 215 A N -0.641 122.154 122.820 -0.042 0.000 2.588 215 A HA 0.852 5.174 4.320 0.004 0.000 0.290 215 A C -0.101 177.502 177.584 0.032 0.000 1.136 215 A CA -0.277 51.739 52.037 -0.034 0.000 0.681 215 A CB 0.828 19.782 19.000 -0.076 0.000 1.282 215 A HN 1.297 nan 8.150 nan 0.000 0.421 216 G N -2.065 106.759 108.800 0.039 0.000 2.451 216 G HA2 0.762 4.724 3.960 0.004 0.000 0.292 216 G HA3 0.762 4.724 3.960 0.004 0.000 0.292 216 G C -0.739 174.189 174.900 0.047 0.000 1.427 216 G CA 0.460 45.619 45.100 0.100 0.000 0.792 216 G HN 2.034 nan 8.290 nan 0.000 0.498 220 c N 0.324 118.936 118.600 0.020 0.000 3.236 220 c HA 0.789 5.362 4.570 0.004 0.000 0.208 220 c C 0.079 174.185 174.090 0.026 0.000 1.879 220 c CA -0.569 55.777 56.329 0.029 0.000 1.262 220 c CB -1.153 41.378 42.510 0.035 0.000 2.186 220 c HN 0.650 nan 8.230 nan 0.000 0.552 221 R N 0.553 121.042 120.500 -0.019 0.000 3.964 221 R HA 0.142 4.485 4.340 0.004 0.000 0.244 221 R C -1.921 174.338 176.300 -0.069 0.000 1.004 221 R CA -0.581 55.501 56.100 -0.031 0.000 1.148 221 R CB 0.571 30.855 30.300 -0.025 0.000 1.234 221 R HN 0.247 nan 8.270 nan 0.000 0.567 222 D N 1.127 121.498 120.400 -0.049 0.000 2.525 222 D HA 0.128 4.770 4.640 0.004 0.000 0.235 222 D C 1.346 177.586 176.300 -0.101 0.000 1.137 222 D CA 2.302 56.266 54.000 -0.060 0.000 0.868 222 D CB 0.845 41.631 40.800 -0.023 0.000 1.180 222 D HN 0.807 nan 8.370 nan 0.000 0.465 223 G N 1.071 109.778 108.800 -0.156 0.000 2.155 223 G HA2 -0.303 3.659 3.960 0.004 0.000 0.257 223 G HA3 -0.303 3.659 3.960 0.004 0.000 0.257 223 G C 0.425 175.127 174.900 -0.329 0.000 0.983 223 G CA 0.631 45.630 45.100 -0.169 0.000 0.676 223 G HN 0.448 nan 8.290 nan 0.000 0.528 224 K N -1.008 119.084 120.400 -0.512 0.000 2.295 224 K HA 0.855 5.177 4.320 0.004 0.000 0.239 224 K C -0.764 175.343 176.600 -0.822 0.000 0.991 224 K CA -0.802 55.220 56.287 -0.442 0.000 0.845 224 K CB 1.172 33.581 32.500 -0.152 0.000 1.197 224 K HN 0.166 nan 8.250 nan 0.000 0.441 225 Y N -1.303 119.040 120.300 0.070 0.000 2.534 225 Y HA 0.502 5.055 4.550 0.004 0.000 0.345 225 Y C 0.542 176.431 175.900 -0.018 0.000 1.031 225 Y CA -1.342 56.757 58.100 -0.003 0.000 1.022 225 Y CB 2.126 40.519 38.460 -0.113 0.000 1.292 225 Y HN 0.637 nan 8.280 nan 0.000 0.459 226 G N 1.239 110.120 108.800 0.135 0.000 2.444 226 G HA2 0.462 4.424 3.960 0.004 0.000 0.268 226 G HA3 0.462 4.424 3.960 0.004 0.000 0.268 226 G C -1.428 173.357 174.900 -0.191 0.000 1.203 226 G CA -0.148 44.962 45.100 0.018 0.000 0.835 226 G HN 0.343 nan 8.290 nan 0.000 0.543 227 F N 0.215 120.003 119.950 -0.269 0.000 2.450 227 F HA 0.573 5.102 4.527 0.004 0.000 0.332 227 F C -0.515 174.938 175.800 -0.579 0.000 1.093 227 F CA -0.287 57.558 58.000 -0.259 0.000 1.003 227 F CB 2.102 41.020 39.000 -0.136 0.000 1.151 227 F HN 0.315 nan 8.300 nan 0.000 0.474 228 Y N -0.045 120.022 120.300 -0.389 0.000 2.477 228 Y HA 0.384 4.936 4.550 0.004 0.000 0.347 228 Y C 0.065 175.686 175.900 -0.466 0.000 0.981 228 Y CA -1.529 56.258 58.100 -0.522 0.000 1.033 228 Y CB 1.547 39.416 38.460 -0.985 0.000 1.245 228 Y HN 0.390 nan 8.280 nan 0.000 0.455 229 T N 2.770 117.305 114.554 -0.031 0.000 2.888 229 T HA -0.036 4.316 4.350 0.004 0.000 0.301 229 T C -0.185 174.611 174.700 0.160 0.000 1.001 229 T CA -0.050 62.091 62.100 0.069 0.000 1.147 229 T CB -0.151 68.776 68.868 0.099 0.000 0.931 229 T HN 0.473 nan 8.240 nan 0.000 0.541 230 H N 4.411 123.581 119.070 0.167 0.000 3.089 230 H HA 0.142 4.701 4.556 0.004 0.000 0.262 230 H C 1.010 176.495 175.328 0.262 0.000 1.160 230 H CA -0.538 55.709 56.048 0.330 0.000 1.482 230 H CB 0.036 29.984 29.762 0.311 0.000 1.511 230 H HN 0.388 nan 8.280 nan 0.000 0.483 231 V N 6.242 126.419 119.914 0.439 0.000 2.287 231 V HA -0.299 3.824 4.120 0.004 0.000 0.248 231 V C 2.215 178.571 176.094 0.436 0.000 1.053 231 V CA 1.966 64.495 62.300 0.382 0.000 1.027 231 V CB -0.926 31.087 31.823 0.315 0.000 0.646 231 V HN 0.607 nan 8.190 nan 0.000 0.447 232 F N 1.310 121.511 119.950 0.419 0.000 2.134 232 F HA -0.146 4.384 4.527 0.004 0.000 0.299 232 F C 2.509 178.432 175.800 0.206 0.000 1.097 232 F CA 1.654 59.839 58.000 0.308 0.000 1.264 232 F CB -0.367 38.826 39.000 0.321 0.000 1.001 232 F HN -0.040 nan 8.300 nan 0.000 0.479 233 R N -0.009 120.495 120.500 0.006 0.000 2.341 233 R HA -0.032 4.311 4.340 0.004 0.000 0.213 233 R C 1.072 177.301 176.300 -0.120 0.000 1.082 233 R CA 0.842 56.792 56.100 -0.250 0.000 1.017 233 R CB -0.283 29.818 30.300 -0.332 0.000 0.860 233 R HN 0.371 nan 8.270 nan 0.000 0.473 234 L N -0.612 120.623 121.223 0.020 0.000 3.014 234 L HA 0.173 4.515 4.340 0.004 0.000 0.263 234 L C 1.640 178.624 176.870 0.190 0.000 1.207 234 L CA -0.116 54.813 54.840 0.148 0.000 1.017 234 L CB 0.284 42.472 42.059 0.215 0.000 1.360 234 L HN -0.037 nan 8.230 nan 0.000 0.560 235 K N 0.660 121.069 120.400 0.015 0.000 2.217 235 K HA -0.082 4.240 4.320 0.004 0.000 0.202 235 K C 1.895 178.485 176.600 -0.016 0.000 1.051 235 K CA 0.788 57.084 56.287 0.014 0.000 0.952 235 K CB 0.360 32.839 32.500 -0.036 0.000 0.736 235 K HN 0.097 nan 8.250 nan 0.000 0.453 236 K N -0.062 120.318 120.400 -0.034 0.000 2.057 236 K HA -0.196 4.126 4.320 0.004 0.000 0.207 236 K C 1.750 178.352 176.600 0.003 0.000 1.049 236 K CA 1.359 57.630 56.287 -0.025 0.000 0.931 236 K CB -0.462 32.028 32.500 -0.017 0.000 0.714 236 K HN 0.356 nan 8.250 nan 0.000 0.440 237 W N 2.045 123.301 121.300 -0.075 0.000 2.358 237 W HA -0.104 4.558 4.660 0.003 0.000 0.303 237 W C 1.767 178.212 176.519 -0.124 0.000 1.208 237 W CA 1.155 58.438 57.345 -0.103 0.000 1.274 237 W CB -0.355 29.056 29.460 -0.082 0.000 1.138 237 W HN -0.082 nan 8.180 nan 0.000 0.515 238 I N 0.522 120.974 120.570 -0.197 0.000 2.208 238 I HA -0.388 3.784 4.170 0.004 0.000 0.245 238 I C 2.725 178.509 176.117 -0.554 0.000 1.097 238 I CA 1.818 62.825 61.300 -0.488 0.000 1.363 238 I CB -0.822 37.106 38.000 -0.120 0.000 1.051 238 I HN 0.172 nan 8.210 nan 0.000 0.413 239 Q N 1.081 120.680 119.800 -0.335 0.000 2.002 239 Q HA -0.287 4.055 4.340 0.004 0.000 0.204 239 Q C 2.385 178.175 176.000 -0.350 0.000 0.988 239 Q CA 1.905 57.535 55.803 -0.289 0.000 0.843 239 Q CB -0.125 28.517 28.738 -0.162 0.000 0.908 239 Q HN 0.303 nan 8.270 nan 0.000 0.420 240 K N 0.047 120.245 120.400 -0.336 0.000 2.034 240 K HA -0.199 4.124 4.320 0.004 0.000 0.214 240 K C 1.957 178.301 176.600 -0.428 0.000 1.051 240 K CA 1.857 57.958 56.287 -0.311 0.000 0.931 240 K CB -0.343 32.006 32.500 -0.253 0.000 0.715 240 K HN 0.156 nan 8.250 nan 0.000 0.446 241 V N 2.260 121.746 119.914 -0.713 0.000 2.332 241 V HA -0.284 3.839 4.120 0.004 0.000 0.248 241 V C 2.431 178.100 176.094 -0.709 0.000 1.055 241 V CA 1.822 63.626 62.300 -0.826 0.000 1.038 241 V CB -0.362 30.733 31.823 -1.214 0.000 0.651 241 V HN 0.335 nan 8.190 nan 0.000 0.450 242 I N -0.039 120.078 120.570 -0.756 0.000 2.286 242 I HA -0.151 4.022 4.170 0.004 0.000 0.245 242 I C 2.186 178.149 176.117 -0.256 0.000 1.104 242 I CA 1.467 62.347 61.300 -0.700 0.000 1.397 242 I CB -0.947 36.554 38.000 -0.832 0.000 1.072 242 I HN 0.330 nan 8.210 nan 0.000 0.417 243 D N 0.767 121.035 120.400 -0.221 0.000 2.144 243 D HA -0.196 4.446 4.640 0.004 0.000 0.200 243 D C 2.144 178.421 176.300 -0.038 0.000 0.978 243 D CA 1.004 54.942 54.000 -0.103 0.000 0.833 243 D CB -0.231 40.508 40.800 -0.102 0.000 0.961 243 D HN 0.361 nan 8.370 nan 0.000 0.470 244 Q N -1.363 118.401 119.800 -0.060 0.000 2.364 244 Q HA -0.005 4.337 4.340 0.004 0.000 0.209 244 Q C 0.012 176.172 176.000 0.266 0.000 0.977 244 Q CA 0.706 56.530 55.803 0.035 0.000 0.885 244 Q CB 0.256 28.957 28.738 -0.062 0.000 0.941 244 Q HN 0.174 nan 8.270 nan 0.000 0.464 245 F N 0.000 119.919 119.950 -0.052 0.000 2.286 245 F HA 0.000 4.529 4.527 0.004 0.000 0.279 245 F CA 0.000 58.071 58.000 0.118 0.000 1.383 245 F CB 0.000 39.122 39.000 0.203 0.000 1.145 245 F HN 0.000 nan 8.300 nan 0.000 0.574