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 3bkj_1_H DATA FIRST_RESID 2 DATA SEQUENCE VTLKESGPGL LKPSQTLSLT cSFSGFSIRT SKVSWIRQPS GKGLEWLAHI DATA SEQUENCE YWDDDKRYNP SLESRLTISK DTSRDMVFMK VDTADTATYY cARRGFYGFD DATA SEQUENCE YWGQGTTLTV SSAKTTAPSV YPLAPVCGDT TGSSVTLGcL VKGYFPEPVT DATA SEQUENCE LTWNSGSLSS GVHTFPAVLQ SDLYTLSSSV TVTSSTWPSE SITcNVAHPA DATA SEQUENCE SSTKVDKKIV PR 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 V HA 0.000 nan 4.120 nan 0.000 0.244 2 V C 0.000 176.022 176.094 -0.120 0.000 1.182 2 V CA 0.000 62.186 62.300 -0.190 0.000 1.235 2 V CB 0.000 31.293 31.823 -0.884 0.000 1.184 3 T N 3.407 117.974 114.554 0.020 0.000 2.893 3 T HA 0.900 5.236 4.350 -0.024 0.000 0.291 3 T C -1.063 173.660 174.700 0.039 0.000 1.028 3 T CA -0.789 61.339 62.100 0.046 0.000 0.995 3 T CB 2.023 70.917 68.868 0.043 0.000 1.051 3 T HN 0.488 nan 8.240 nan 0.000 0.470 4 L N 2.117 123.334 121.223 -0.009 0.000 2.365 4 L HA 0.688 5.013 4.340 -0.024 0.000 0.273 4 L C -0.273 176.511 176.870 -0.143 0.000 1.000 4 L CA -1.075 53.646 54.840 -0.198 0.000 0.819 4 L CB 2.066 44.010 42.059 -0.192 0.000 1.284 4 L HN 0.615 nan 8.230 nan 0.000 0.418 5 K N 2.829 123.099 120.400 -0.217 0.000 2.545 5 K HA 0.395 4.700 4.320 -0.024 0.000 0.252 5 K C -1.119 175.427 176.600 -0.089 0.000 0.948 5 K CA -0.503 55.726 56.287 -0.098 0.000 0.827 5 K CB 2.087 34.550 32.500 -0.063 0.000 1.128 5 K HN 0.584 nan 8.250 nan 0.000 0.429 6 E N 0.986 121.184 120.200 -0.003 0.000 2.266 6 E HA 0.280 4.616 4.350 -0.024 0.000 0.277 6 E C -0.532 176.126 176.600 0.097 0.000 1.018 6 E CA -0.286 56.175 56.400 0.101 0.000 0.840 6 E CB 1.420 31.244 29.700 0.207 0.000 1.082 6 E HN 0.548 nan 8.360 nan 0.000 0.395 7 S N 0.644 116.415 115.700 0.119 0.000 2.548 7 S HA 0.930 5.385 4.470 -0.024 0.000 0.286 7 S C -0.128 174.504 174.600 0.053 0.000 1.098 7 S CA -0.559 57.685 58.200 0.073 0.000 0.930 7 S CB 2.024 65.258 63.200 0.058 0.000 1.070 7 S HN 0.617 nan 8.310 nan 0.000 0.480 8 G N 0.716 109.527 108.800 0.017 0.000 2.623 8 G HA2 0.626 4.571 3.960 -0.024 0.000 0.290 8 G HA3 0.626 4.571 3.960 -0.024 0.000 0.290 8 G C -2.514 172.374 174.900 -0.020 0.000 1.437 8 G CA -1.018 44.063 45.100 -0.031 0.000 0.798 8 G HN 0.553 nan 8.290 nan 0.000 0.488 9 P HA 0.125 nan 4.420 nan 0.000 0.236 9 P C 1.537 178.840 177.300 0.004 0.000 1.177 9 P CA 1.516 64.606 63.100 -0.017 0.000 0.773 9 P CB 0.482 32.165 31.700 -0.029 0.000 0.878 10 G N 0.494 109.299 108.800 0.009 0.000 2.990 10 G HA2 -0.256 3.690 3.960 -0.024 0.000 0.225 10 G HA3 -0.256 3.690 3.960 -0.024 0.000 0.225 10 G C -0.068 174.868 174.900 0.061 0.000 1.304 10 G CA 0.297 45.416 45.100 0.032 0.000 0.816 10 G HN 0.382 nan 8.290 nan 0.000 0.528 11 L N 0.480 121.746 121.223 0.070 0.000 2.408 11 L HA 0.822 5.147 4.340 -0.024 0.000 0.268 11 L C -0.261 176.659 176.870 0.085 0.000 0.986 11 L CA -0.893 54.023 54.840 0.127 0.000 0.820 11 L CB 2.160 44.337 42.059 0.197 0.000 1.303 11 L HN 0.236 nan 8.230 nan 0.000 0.411 12 L N 1.655 122.926 121.223 0.080 0.000 2.393 12 L HA 0.531 4.857 4.340 -0.024 0.000 0.260 12 L C -0.770 176.112 176.870 0.020 0.000 1.002 12 L CA -0.985 53.874 54.840 0.031 0.000 0.818 12 L CB 2.807 44.862 42.059 -0.007 0.000 1.369 12 L HN 0.451 nan 8.230 nan 0.000 0.412 13 K N 1.781 122.176 120.400 -0.008 0.000 2.144 13 K HA 0.374 4.679 4.320 -0.024 0.000 0.270 13 K C -2.460 174.117 176.600 -0.038 0.000 1.005 13 K CA -1.377 54.889 56.287 -0.035 0.000 0.932 13 K CB 0.528 33.004 32.500 -0.039 0.000 1.021 13 K HN 0.154 nan 8.250 nan 0.000 0.462 14 P HA -0.096 nan 4.420 nan 0.000 0.266 14 P C -0.074 177.203 177.300 -0.039 0.000 1.195 14 P CA 0.574 63.649 63.100 -0.042 0.000 0.768 14 P CB 0.846 32.517 31.700 -0.049 0.000 0.838 15 S N -0.190 115.488 115.700 -0.036 0.000 2.319 15 S HA -0.210 4.245 4.470 -0.024 0.000 0.253 15 S C 0.296 174.872 174.600 -0.040 0.000 1.235 15 S CA 0.527 58.705 58.200 -0.036 0.000 1.388 15 S CB -2.152 61.027 63.200 -0.035 0.000 1.723 15 S HN 0.566 nan 8.310 nan 0.000 0.611 16 Q N 1.482 121.258 119.800 -0.041 0.000 2.443 16 Q HA 0.473 4.798 4.340 -0.024 0.000 0.232 16 Q C -0.240 175.726 176.000 -0.057 0.000 1.026 16 Q CA 0.563 56.338 55.803 -0.045 0.000 0.924 16 Q CB 0.497 29.211 28.738 -0.041 0.000 1.256 16 Q HN 0.462 nan 8.270 nan 0.000 0.519 17 T N 1.948 116.463 114.554 -0.065 0.000 2.767 17 T HA 0.276 4.611 4.350 -0.024 0.000 0.288 17 T C -0.510 174.127 174.700 -0.104 0.000 0.963 17 T CA -0.587 61.463 62.100 -0.083 0.000 1.019 17 T CB 0.381 69.201 68.868 -0.079 0.000 0.923 17 T HN 0.251 nan 8.240 nan 0.000 0.468 18 L N 3.950 125.089 121.223 -0.140 0.000 2.360 18 L HA 0.419 4.745 4.340 -0.024 0.000 0.276 18 L C -0.095 176.651 176.870 -0.207 0.000 1.121 18 L CA 0.462 55.185 54.840 -0.195 0.000 0.845 18 L CB 0.619 42.504 42.059 -0.290 0.000 1.143 18 L HN 0.509 nan 8.230 nan 0.000 0.452 19 S N 6.371 121.963 115.700 -0.181 0.000 2.566 19 S HA 0.614 5.069 4.470 -0.024 0.000 0.324 19 S C -0.464 174.037 174.600 -0.166 0.000 1.081 19 S CA -0.530 57.574 58.200 -0.159 0.000 1.105 19 S CB 0.599 63.736 63.200 -0.105 0.000 0.981 19 S HN 0.523 nan 8.310 nan 0.000 0.464 20 L N 2.642 123.720 121.223 -0.242 0.000 2.331 20 L HA 0.657 4.982 4.340 -0.024 0.000 0.275 20 L C 0.078 176.977 176.870 0.048 0.000 1.022 20 L CA -0.529 54.159 54.840 -0.253 0.000 0.812 20 L CB 1.926 43.511 42.059 -0.789 0.000 1.257 20 L HN 0.445 nan 8.230 nan 0.000 0.435 21 T N 0.435 115.116 114.554 0.211 0.000 2.876 21 T HA 0.312 4.647 4.350 -0.024 0.000 0.289 21 T C -1.199 173.687 174.700 0.309 0.000 1.014 21 T CA -0.388 61.896 62.100 0.307 0.000 0.986 21 T CB 1.798 70.826 68.868 0.267 0.000 1.021 21 T HN 0.623 nan 8.240 nan 0.000 0.458 22 c N 3.091 121.773 118.600 0.136 0.000 2.340 22 c HA 0.744 5.300 4.570 -0.024 0.000 0.323 22 c C -0.094 173.779 174.090 -0.363 0.000 1.260 22 c CA -0.329 55.885 56.329 -0.190 0.000 1.464 22 c CB -0.472 41.746 42.510 -0.487 0.000 2.156 22 c HN 0.883 nan 8.230 nan 0.000 0.476 23 S N 5.053 120.533 115.700 -0.368 0.000 2.437 23 S HA 0.706 5.161 4.470 -0.024 0.000 0.305 23 S C -0.930 173.414 174.600 -0.426 0.000 1.109 23 S CA -0.208 57.827 58.200 -0.275 0.000 1.099 23 S CB 0.618 63.749 63.200 -0.116 0.000 1.004 23 S HN 0.628 nan 8.310 nan 0.000 0.475 24 F N 1.499 121.367 119.950 -0.136 0.000 2.450 24 F HA 0.575 5.087 4.527 -0.023 0.000 0.332 24 F C 0.836 176.519 175.800 -0.195 0.000 1.093 24 F CA -0.420 57.485 58.000 -0.159 0.000 1.003 24 F CB 1.700 40.506 39.000 -0.324 0.000 1.151 24 F HN 0.377 nan 8.300 nan 0.000 0.474 25 S N 0.208 115.942 115.700 0.056 0.000 2.570 25 S HA 0.655 5.110 4.470 -0.024 0.000 0.286 25 S C 0.430 175.078 174.600 0.080 0.000 1.099 25 S CA -0.285 57.920 58.200 0.008 0.000 0.913 25 S CB 1.717 64.924 63.200 0.012 0.000 1.085 25 S HN 1.112 nan 8.310 nan 0.000 0.480 26 G N 0.801 109.627 108.800 0.042 0.000 2.195 26 G HA2 -0.180 3.765 3.960 -0.024 0.000 0.246 26 G HA3 -0.180 3.765 3.960 -0.024 0.000 0.246 26 G C -0.216 174.802 174.900 0.196 0.000 0.984 26 G CA 0.592 45.752 45.100 0.101 0.000 0.633 26 G HN 1.326 nan 8.290 nan 0.000 0.525 27 F N -0.942 118.962 119.950 -0.077 0.000 2.779 27 F HA 0.833 5.345 4.527 -0.025 0.000 0.316 27 F C -0.549 175.197 175.800 -0.090 0.000 1.164 27 F CA -1.213 56.727 58.000 -0.100 0.000 0.924 27 F CB 1.122 40.031 39.000 -0.151 0.000 1.348 27 F HN 0.469 nan 8.300 nan 0.000 0.467 28 S N 1.358 116.891 115.700 -0.278 0.000 2.437 28 S HA 0.509 4.964 4.470 -0.024 0.000 0.305 28 S C 0.868 175.281 174.600 -0.312 0.000 1.109 28 S CA -0.699 57.296 58.200 -0.341 0.000 1.099 28 S CB 0.356 63.477 63.200 -0.132 0.000 1.004 28 S HN 0.706 nan 8.310 nan 0.000 0.475 29 I N 4.467 124.767 120.570 -0.449 0.000 2.163 29 I HA -0.176 3.979 4.170 -0.024 0.000 0.243 29 I C 2.817 178.895 176.117 -0.065 0.000 1.085 29 I CA 1.145 62.297 61.300 -0.248 0.000 1.347 29 I CB -0.257 37.571 38.000 -0.286 0.000 1.044 29 I HN 0.729 nan 8.210 nan 0.000 0.408 30 R N 0.491 120.954 120.500 -0.062 0.000 2.080 30 R HA -0.188 4.137 4.340 -0.024 0.000 0.236 30 R C 2.254 178.539 176.300 -0.025 0.000 1.137 30 R CA 2.400 58.498 56.100 -0.004 0.000 0.943 30 R CB -0.352 29.942 30.300 -0.009 0.000 0.846 30 R HN 0.280 nan 8.270 nan 0.000 0.431 31 T N 0.026 114.558 114.554 -0.037 0.000 2.857 31 T HA -0.100 4.236 4.350 -0.024 0.000 0.266 31 T C 1.837 176.514 174.700 -0.037 0.000 1.048 31 T CA 1.486 63.560 62.100 -0.043 0.000 1.139 31 T CB -0.139 68.708 68.868 -0.034 0.000 0.874 31 T HN 0.499 nan 8.240 nan 0.000 0.455 32 S N 1.161 116.867 115.700 0.011 0.000 2.428 32 S HA 0.001 4.456 4.470 -0.024 0.000 0.230 32 S C 1.023 175.661 174.600 0.063 0.000 1.014 32 S CA 0.594 58.801 58.200 0.011 0.000 0.957 32 S CB -0.423 62.818 63.200 0.069 0.000 0.784 32 S HN 0.513 nan 8.310 nan 0.000 0.499 33 K N 0.638 121.066 120.400 0.046 0.000 3.088 33 K HA -0.154 4.151 4.320 -0.024 0.000 0.273 33 K C 0.625 177.383 176.600 0.264 0.000 1.111 33 K CA 0.512 56.840 56.287 0.069 0.000 0.803 33 K CB -2.447 29.884 32.500 -0.282 0.000 1.226 33 K HN 0.630 nan 8.250 nan 0.000 0.485 34 V N -3.275 116.766 119.914 0.213 0.000 4.037 34 V HA 0.464 4.569 4.120 -0.024 0.000 0.263 34 V C 0.726 176.919 176.094 0.165 0.000 0.880 34 V CA -0.051 62.380 62.300 0.219 0.000 0.823 34 V CB 1.214 33.052 31.823 0.025 0.000 1.171 34 V HN 0.153 nan 8.190 nan 0.000 0.378 35 S N -2.272 113.464 115.700 0.059 0.000 2.565 35 S HA 0.541 4.996 4.470 -0.024 0.000 0.269 35 S C -1.839 172.611 174.600 -0.250 0.000 1.153 35 S CA -0.480 57.802 58.200 0.138 0.000 0.835 35 S CB 1.469 64.972 63.200 0.505 0.000 1.122 35 S HN 0.715 nan 8.310 nan 0.000 0.462 36 W N 1.767 123.042 121.300 -0.041 0.000 2.520 36 W HA 0.759 5.405 4.660 -0.024 0.000 0.323 36 W C -0.485 175.976 176.519 -0.096 0.000 1.062 36 W CA -0.364 56.951 57.345 -0.050 0.000 1.215 36 W CB 0.796 30.252 29.460 -0.007 0.000 1.340 36 W HN 0.351 nan 8.180 nan 0.000 0.516 37 I N 3.708 124.414 120.570 0.226 0.000 2.619 37 I HA 0.506 4.661 4.170 -0.024 0.000 0.292 37 I C -0.225 176.056 176.117 0.273 0.000 1.100 37 I CA -1.354 60.066 61.300 0.199 0.000 1.043 37 I CB 2.061 40.134 38.000 0.122 0.000 1.239 37 I HN 0.428 nan 8.210 nan 0.000 0.420 38 R N 4.082 124.661 120.500 0.133 0.000 2.888 38 R HA 0.667 4.992 4.340 -0.024 0.000 0.266 38 R C -1.196 175.108 176.300 0.008 0.000 1.020 38 R CA -0.939 55.103 56.100 -0.096 0.000 0.963 38 R CB 1.971 31.934 30.300 -0.562 0.000 1.197 38 R HN 0.601 nan 8.270 nan 0.000 0.481 39 Q N 1.929 121.692 119.800 -0.061 0.000 2.464 39 Q HA 0.388 4.713 4.340 -0.024 0.000 0.256 39 Q C -2.478 173.490 176.000 -0.053 0.000 1.020 39 Q CA -2.222 53.594 55.803 0.021 0.000 0.716 39 Q CB 1.945 30.769 28.738 0.143 0.000 1.230 39 Q HN 0.449 nan 8.270 nan 0.000 0.494 40 P HA 0.008 nan 4.420 nan 0.000 0.271 40 P C -0.724 176.581 177.300 0.009 0.000 1.233 40 P CA -0.066 63.017 63.100 -0.028 0.000 0.789 40 P CB 0.732 32.429 31.700 -0.005 0.000 0.951 41 S N 1.092 116.806 115.700 0.023 0.000 2.546 41 S HA 0.280 4.735 4.470 -0.024 0.000 0.290 41 S C 1.455 176.079 174.600 0.040 0.000 1.262 41 S CA 1.067 59.292 58.200 0.042 0.000 1.083 41 S CB -1.088 62.145 63.200 0.056 0.000 0.859 41 S HN 0.916 nan 8.310 nan 0.000 0.495 42 G N 2.641 111.467 108.800 0.045 0.000 2.153 42 G HA2 -0.227 3.719 3.960 -0.024 0.000 0.252 42 G HA3 -0.227 3.719 3.960 -0.024 0.000 0.252 42 G C -0.004 174.918 174.900 0.037 0.000 0.994 42 G CA 0.240 45.365 45.100 0.042 0.000 0.698 42 G HN 0.536 nan 8.290 nan 0.000 0.521 43 K N -0.601 119.821 120.400 0.037 0.000 2.349 43 K HA 0.722 5.027 4.320 -0.024 0.000 0.243 43 K C 0.958 177.585 176.600 0.044 0.000 1.058 43 K CA -0.212 56.098 56.287 0.038 0.000 0.871 43 K CB 1.172 33.694 32.500 0.036 0.000 1.337 43 K HN 0.279 nan 8.250 nan 0.000 0.469 44 G N 0.167 108.996 108.800 0.048 0.000 2.509 44 G HA2 0.427 4.372 3.960 -0.024 0.000 0.269 44 G HA3 0.427 4.372 3.960 -0.024 0.000 0.269 44 G C -0.271 174.676 174.900 0.078 0.000 1.416 44 G CA -0.714 44.420 45.100 0.056 0.000 1.052 44 G HN 0.295 nan 8.290 nan 0.000 0.542 45 L N -0.104 121.177 121.223 0.097 0.000 2.395 45 L HA 0.446 4.772 4.340 -0.024 0.000 0.269 45 L C 0.226 177.193 176.870 0.161 0.000 1.133 45 L CA -0.179 54.749 54.840 0.147 0.000 0.812 45 L CB 1.304 43.465 42.059 0.170 0.000 1.125 45 L HN 0.620 nan 8.230 nan 0.000 0.452 46 E N 2.131 122.439 120.200 0.180 0.000 2.263 46 E HA 0.152 4.487 4.350 -0.024 0.000 0.268 46 E C -1.640 175.112 176.600 0.252 0.000 0.884 46 E CA -0.797 55.720 56.400 0.195 0.000 0.766 46 E CB 1.349 31.124 29.700 0.125 0.000 1.196 46 E HN 0.480 nan 8.360 nan 0.000 0.416 47 W N 6.770 128.146 121.300 0.127 0.000 2.266 47 W HA 0.259 4.905 4.660 -0.024 0.000 0.317 47 W C -0.508 176.105 176.519 0.158 0.000 1.310 47 W CA -0.194 57.230 57.345 0.132 0.000 1.207 47 W CB 0.656 30.201 29.460 0.142 0.000 1.199 47 W HN 0.687 nan 8.180 nan 0.000 0.544 48 L N 4.458 125.291 121.223 -0.651 0.000 2.347 48 L HA 0.530 4.856 4.340 -0.024 0.000 0.196 48 L C 0.850 177.123 176.870 -0.995 0.000 1.072 48 L CA 0.319 54.821 54.840 -0.563 0.000 0.817 48 L CB -0.660 41.321 42.059 -0.130 0.000 1.029 48 L HN 0.526 nan 8.230 nan 0.000 0.478 49 A N -1.407 120.790 122.820 -1.038 0.000 2.608 49 A HA 0.629 4.935 4.320 -0.024 0.000 0.292 49 A C -1.937 175.614 177.584 -0.057 0.000 1.066 49 A CA -0.341 51.357 52.037 -0.565 0.000 0.676 49 A CB 1.175 20.095 19.000 -0.133 0.000 1.277 49 A HN 0.277 nan 8.150 nan 0.000 0.413 50 H N -0.210 118.866 119.070 0.009 0.000 2.894 50 H HA 0.781 5.322 4.556 -0.025 0.000 0.367 50 H C -1.691 173.569 175.328 -0.113 0.000 1.144 50 H CA -0.421 55.683 56.048 0.093 0.000 1.180 50 H CB 1.457 31.365 29.762 0.244 0.000 1.758 50 H HN 0.785 nan 8.280 nan 0.000 0.541 51 I N 5.137 125.430 120.570 -0.462 0.000 2.498 51 I HA 0.314 4.470 4.170 -0.024 0.000 0.290 51 I C -1.203 174.639 176.117 -0.458 0.000 1.032 51 I CA -0.608 60.515 61.300 -0.295 0.000 1.073 51 I CB 0.764 38.709 38.000 -0.091 0.000 1.251 51 I HN 0.623 nan 8.210 nan 0.000 0.426 52 Y N 5.763 126.027 120.300 -0.061 0.000 2.408 52 Y HA 0.124 4.660 4.550 -0.024 0.000 0.324 52 Y C 1.188 177.078 175.900 -0.017 0.000 1.302 52 Y CA -0.137 57.964 58.100 0.003 0.000 1.384 52 Y CB 0.405 38.869 38.460 0.007 0.000 1.367 52 Y HN 0.630 nan 8.280 nan 0.000 0.525 53 W N 0.758 122.174 121.300 0.194 0.000 2.392 53 W HA -0.143 4.502 4.660 -0.025 0.000 0.279 53 W C 0.208 176.776 176.519 0.083 0.000 1.225 53 W CA 1.484 58.887 57.345 0.096 0.000 1.233 53 W CB -0.528 28.988 29.460 0.093 0.000 1.122 53 W HN 0.677 nan 8.180 nan 0.000 0.561 54 D N -0.523 119.364 120.400 -0.855 0.000 2.342 54 D HA -0.033 4.593 4.640 -0.024 0.000 0.221 54 D C 0.386 176.479 176.300 -0.345 0.000 1.101 54 D CA 0.401 53.867 54.000 -0.891 0.000 0.837 54 D CB -0.856 39.083 40.800 -1.434 0.000 0.938 54 D HN 0.085 nan 8.370 nan 0.000 0.508 55 D N -0.472 119.840 120.400 -0.147 0.000 3.006 55 D HA -0.179 4.446 4.640 -0.024 0.000 0.205 55 D C -0.413 175.893 176.300 0.011 0.000 1.075 55 D CA 0.940 54.922 54.000 -0.029 0.000 1.000 55 D CB -1.212 39.578 40.800 -0.018 0.000 1.097 55 D HN 0.411 nan 8.370 nan 0.000 0.426 56 D N 1.045 121.452 120.400 0.011 0.000 2.423 56 D HA 0.247 4.872 4.640 -0.024 0.000 0.238 56 D C 0.042 176.494 176.300 0.255 0.000 1.142 56 D CA 0.734 54.794 54.000 0.101 0.000 0.884 56 D CB 0.647 41.454 40.800 0.011 0.000 1.199 56 D HN 0.082 nan 8.370 nan 0.000 0.438 57 K N 2.206 122.727 120.400 0.202 0.000 2.477 57 K HA 0.618 4.923 4.320 -0.024 0.000 0.255 57 K C -0.515 176.146 176.600 0.102 0.000 0.952 57 K CA -1.036 55.301 56.287 0.083 0.000 0.826 57 K CB 2.131 34.602 32.500 -0.047 0.000 1.331 57 K HN 0.226 nan 8.250 nan 0.000 0.437 58 R N 1.341 121.840 120.500 -0.002 0.000 2.725 58 R HA 0.477 4.803 4.340 -0.024 0.000 0.277 58 R C -1.380 174.888 176.300 -0.053 0.000 0.987 58 R CA -0.841 55.348 56.100 0.148 0.000 0.901 58 R CB 1.335 31.870 30.300 0.393 0.000 1.207 58 R HN 0.596 nan 8.270 nan 0.000 0.463 59 Y N -0.415 120.069 120.300 0.307 0.000 2.553 59 Y HA 0.321 4.857 4.550 -0.025 0.000 0.347 59 Y C 0.389 176.368 175.900 0.133 0.000 1.019 59 Y CA -0.856 57.268 58.100 0.040 0.000 1.032 59 Y CB 1.834 40.310 38.460 0.026 0.000 1.284 59 Y HN 0.531 nan 8.280 nan 0.000 0.466 60 N N 3.113 121.839 118.700 0.043 0.000 2.405 60 N HA 0.136 4.862 4.740 -0.024 0.000 0.260 60 N C -1.985 173.632 175.510 0.180 0.000 1.152 60 N CA -1.425 51.763 53.050 0.230 0.000 0.948 60 N CB 0.954 39.505 38.487 0.106 0.000 1.111 60 N HN 0.290 nan 8.380 nan 0.000 0.485 61 P HA -0.210 nan 4.420 nan 0.000 0.218 61 P C 1.140 178.488 177.300 0.081 0.000 1.146 61 P CA 1.062 64.236 63.100 0.124 0.000 0.813 61 P CB 0.118 31.891 31.700 0.123 0.000 0.778 62 S N -1.314 114.440 115.700 0.091 0.000 2.419 62 S HA -0.097 4.359 4.470 -0.024 0.000 0.233 62 S C 1.512 176.136 174.600 0.040 0.000 1.016 62 S CA 1.185 59.425 58.200 0.066 0.000 0.974 62 S CB -1.124 62.123 63.200 0.078 0.000 0.786 62 S HN 0.158 nan 8.310 nan 0.000 0.492 63 L N 0.106 121.348 121.223 0.032 0.000 3.086 63 L HA 0.403 4.729 4.340 -0.024 0.000 0.274 63 L C 2.168 179.014 176.870 -0.039 0.000 1.184 63 L CA 0.141 54.983 54.840 0.003 0.000 1.002 63 L CB -0.079 41.987 42.059 0.012 0.000 1.383 63 L HN 0.240 nan 8.230 nan 0.000 0.582 64 E N 1.435 121.610 120.200 -0.041 0.000 2.130 64 E HA -0.274 4.062 4.350 -0.024 0.000 0.196 64 E C 2.131 178.585 176.600 -0.243 0.000 0.998 64 E CA 1.875 58.181 56.400 -0.157 0.000 0.806 64 E CB 0.155 29.812 29.700 -0.072 0.000 0.738 64 E HN 0.503 nan 8.360 nan 0.000 0.459 65 S N -0.008 115.611 115.700 -0.136 0.000 2.442 65 S HA -0.136 4.320 4.470 -0.024 0.000 0.236 65 S C 1.717 176.238 174.600 -0.131 0.000 1.007 65 S CA 0.952 59.077 58.200 -0.125 0.000 0.965 65 S CB -0.230 62.928 63.200 -0.070 0.000 0.773 65 S HN 0.284 nan 8.310 nan 0.000 0.504 66 R N 0.028 120.454 120.500 -0.123 0.000 2.334 66 R HA 0.438 4.764 4.340 -0.024 0.000 0.212 66 R C -0.191 176.034 176.300 -0.125 0.000 0.897 66 R CA -0.021 56.017 56.100 -0.103 0.000 1.056 66 R CB 0.098 30.357 30.300 -0.069 0.000 1.046 66 R HN 0.364 nan 8.270 nan 0.000 0.513 67 L N 0.857 121.969 121.223 -0.185 0.000 2.309 67 L HA 0.423 4.749 4.340 -0.024 0.000 0.282 67 L C -0.389 176.370 176.870 -0.185 0.000 1.036 67 L CA -0.434 54.314 54.840 -0.154 0.000 0.806 67 L CB 2.124 44.128 42.059 -0.091 0.000 1.220 67 L HN -0.102 nan 8.230 nan 0.000 0.429 68 T N 3.767 118.318 114.554 -0.006 0.000 2.949 68 T HA 0.462 4.798 4.350 -0.024 0.000 0.300 68 T C -0.555 174.265 174.700 0.199 0.000 0.988 68 T CA -0.280 61.888 62.100 0.114 0.000 0.993 68 T CB 1.705 70.593 68.868 0.032 0.000 0.984 68 T HN 0.369 nan 8.240 nan 0.000 0.442 69 I N 3.389 124.161 120.570 0.337 0.000 2.498 69 I HA 0.752 4.907 4.170 -0.024 0.000 0.301 69 I C -0.136 176.112 176.117 0.219 0.000 0.984 69 I CA -0.030 61.413 61.300 0.239 0.000 1.204 69 I CB 1.085 39.191 38.000 0.175 0.000 1.362 69 I HN 0.832 nan 8.210 nan 0.000 0.471 70 S N 5.802 121.659 115.700 0.261 0.000 2.643 70 S HA 0.676 5.131 4.470 -0.024 0.000 0.270 70 S C -1.363 173.442 174.600 0.342 0.000 1.166 70 S CA -0.978 57.384 58.200 0.270 0.000 0.815 70 S CB 2.035 65.387 63.200 0.253 0.000 1.139 70 S HN 0.763 nan 8.310 nan 0.000 0.472 71 K N -0.316 120.266 120.400 0.303 0.000 2.536 71 K HA 0.692 4.998 4.320 -0.024 0.000 0.269 71 K C -2.259 174.507 176.600 0.277 0.000 0.965 71 K CA -0.745 55.672 56.287 0.218 0.000 0.860 71 K CB 1.947 34.497 32.500 0.083 0.000 1.423 71 K HN 0.468 nan 8.250 nan 0.000 0.438 72 D N 1.881 122.420 120.400 0.233 0.000 2.420 72 D HA 0.091 4.716 4.640 -0.024 0.000 0.255 72 D C 0.702 177.056 176.300 0.090 0.000 1.185 72 D CA -0.392 53.735 54.000 0.213 0.000 0.904 72 D CB 1.671 42.679 40.800 0.347 0.000 1.102 72 D HN 0.705 nan 8.370 nan 0.000 0.534 73 T N -0.026 114.566 114.554 0.064 0.000 2.788 73 T HA -0.212 4.124 4.350 -0.024 0.000 0.268 73 T C 1.830 176.536 174.700 0.010 0.000 1.044 73 T CA 1.698 63.811 62.100 0.021 0.000 1.139 73 T CB -0.268 68.624 68.868 0.041 0.000 0.867 73 T HN 0.250 nan 8.240 nan 0.000 0.454 74 S N 1.315 117.036 115.700 0.035 0.000 2.442 74 S HA -0.009 4.446 4.470 -0.024 0.000 0.236 74 S C 2.034 176.647 174.600 0.021 0.000 1.007 74 S CA 0.190 58.405 58.200 0.025 0.000 0.965 74 S CB -0.393 62.829 63.200 0.037 0.000 0.773 74 S HN 0.465 nan 8.310 nan 0.000 0.504 75 R N 0.436 120.959 120.500 0.039 0.000 2.362 75 R HA 0.192 4.517 4.340 -0.024 0.000 0.227 75 R C -0.319 175.986 176.300 0.009 0.000 0.905 75 R CA 0.521 56.646 56.100 0.041 0.000 1.067 75 R CB -0.474 29.886 30.300 0.101 0.000 1.078 75 R HN 0.322 nan 8.270 nan 0.000 0.516 76 D N 0.684 121.072 120.400 -0.019 0.000 2.746 76 D HA -0.148 4.478 4.640 -0.024 0.000 0.236 76 D C -0.834 175.506 176.300 0.067 0.000 1.129 76 D CA 0.997 54.972 54.000 -0.042 0.000 0.691 76 D CB -0.730 40.017 40.800 -0.088 0.000 1.077 76 D HN 0.186 nan 8.370 nan 0.000 0.432 77 M N -0.585 119.004 119.600 -0.018 0.000 2.530 77 M HA 0.583 5.049 4.480 -0.024 0.000 0.307 77 M C -0.426 175.660 176.300 -0.356 0.000 1.161 77 M CA -1.019 54.171 55.300 -0.183 0.000 0.903 77 M CB 2.792 35.173 32.600 -0.366 0.000 1.711 77 M HN -0.232 nan 8.290 nan 0.000 0.451 78 V N 2.086 121.790 119.914 -0.351 0.000 2.769 78 V HA 0.646 4.751 4.120 -0.024 0.000 0.312 78 V C -1.170 174.761 176.094 -0.270 0.000 1.061 78 V CA -0.571 61.583 62.300 -0.244 0.000 0.931 78 V CB 2.215 34.087 31.823 0.081 0.000 1.010 78 V HN 0.662 nan 8.190 nan 0.000 0.433 79 F N 3.234 123.396 119.950 0.354 0.000 2.593 79 F HA 0.837 5.349 4.527 -0.025 0.000 0.320 79 F C -0.122 175.763 175.800 0.143 0.000 1.060 79 F CA -0.869 57.279 58.000 0.246 0.000 0.940 79 F CB 2.154 41.215 39.000 0.101 0.000 1.268 79 F HN 0.398 nan 8.300 nan 0.000 0.475 80 M N 2.374 121.953 119.600 -0.035 0.000 2.326 80 M HA 0.423 4.889 4.480 -0.024 0.000 0.292 80 M C -1.670 174.470 176.300 -0.267 0.000 1.081 80 M CA -0.499 54.599 55.300 -0.338 0.000 0.919 80 M CB 1.923 33.846 32.600 -1.128 0.000 1.634 80 M HN 0.498 nan 8.290 nan 0.000 0.451 81 K N 3.033 123.340 120.400 -0.156 0.000 2.208 81 K HA 0.937 5.242 4.320 -0.024 0.000 0.247 81 K C -1.388 175.120 176.600 -0.154 0.000 0.953 81 K CA -0.930 55.266 56.287 -0.152 0.000 0.837 81 K CB 2.384 34.827 32.500 -0.095 0.000 1.131 81 K HN 0.689 nan 8.250 nan 0.000 0.431 82 V N -1.898 117.992 119.914 -0.041 0.000 3.234 82 V HA 0.511 4.617 4.120 -0.024 0.000 0.280 82 V C -1.759 174.322 176.094 -0.021 0.000 1.580 82 V CA -0.975 61.308 62.300 -0.029 0.000 1.032 82 V CB 2.054 33.856 31.823 -0.034 0.000 1.203 82 V HN 0.837 nan 8.190 nan 0.000 0.459 83 D N 0.343 120.738 120.400 -0.008 0.000 2.752 83 D HA 0.540 5.165 4.640 -0.024 0.000 0.313 83 D C 1.029 177.329 176.300 -0.001 0.000 1.225 83 D CA 0.416 54.408 54.000 -0.012 0.000 0.976 83 D CB 2.300 43.091 40.800 -0.014 0.000 1.443 83 D HN 0.699 nan 8.370 nan 0.000 0.515 84 T N 0.201 114.748 114.554 -0.012 0.000 2.685 84 T HA -0.144 4.192 4.350 -0.024 0.000 0.268 84 T C 1.587 176.295 174.700 0.012 0.000 1.034 84 T CA 2.040 64.134 62.100 -0.010 0.000 1.149 84 T CB -0.321 68.528 68.868 -0.031 0.000 0.860 84 T HN 0.479 nan 8.240 nan 0.000 0.449 85 A N 1.453 124.282 122.820 0.014 0.000 2.172 85 A HA -0.074 4.231 4.320 -0.024 0.000 0.216 85 A C 1.795 179.407 177.584 0.047 0.000 1.154 85 A CA 1.063 53.114 52.037 0.024 0.000 0.701 85 A CB -0.290 18.722 19.000 0.019 0.000 0.789 85 A HN 0.382 nan 8.150 nan 0.000 0.465 86 D N -0.043 120.397 120.400 0.067 0.000 2.349 86 D HA -0.001 4.624 4.640 -0.024 0.000 0.224 86 D C -0.006 176.402 176.300 0.180 0.000 1.029 86 D CA 0.493 54.574 54.000 0.134 0.000 0.879 86 D CB -0.171 40.702 40.800 0.121 0.000 0.906 86 D HN 0.216 nan 8.370 nan 0.000 0.528 87 T N 1.661 116.283 114.554 0.113 0.000 2.765 87 T HA 0.404 4.739 4.350 -0.024 0.000 0.284 87 T C 0.230 174.978 174.700 0.080 0.000 0.946 87 T CA 0.008 62.179 62.100 0.120 0.000 1.185 87 T CB 0.673 69.595 68.868 0.090 0.000 0.887 87 T HN 0.128 nan 8.240 nan 0.000 0.532 88 A N 3.346 126.220 122.820 0.089 0.000 2.544 88 A HA 0.652 4.958 4.320 -0.024 0.000 0.291 88 A C -0.294 177.238 177.584 -0.088 0.000 1.055 88 A CA -1.049 50.935 52.037 -0.088 0.000 0.651 88 A CB 0.960 19.736 19.000 -0.373 0.000 1.296 88 A HN 0.523 nan 8.150 nan 0.000 0.431 89 T N 1.363 115.798 114.554 -0.198 0.000 2.806 89 T HA 0.555 4.890 4.350 -0.024 0.000 0.290 89 T C -1.165 173.263 174.700 -0.453 0.000 0.966 89 T CA 0.543 62.499 62.100 -0.240 0.000 1.060 89 T CB 0.022 68.716 68.868 -0.290 0.000 0.927 89 T HN 0.332 nan 8.240 nan 0.000 0.485 90 Y N 2.159 122.352 120.300 -0.178 0.000 2.331 90 Y HA 0.450 4.983 4.550 -0.027 0.000 0.338 90 Y C -0.393 175.513 175.900 0.009 0.000 0.976 90 Y CA -0.920 57.182 58.100 0.004 0.000 1.137 90 Y CB 0.813 39.312 38.460 0.065 0.000 1.172 90 Y HN 0.578 nan 8.280 nan 0.000 0.478 91 Y N 1.754 122.277 120.300 0.372 0.000 2.387 91 Y HA 0.446 4.982 4.550 -0.023 0.000 0.336 91 Y C 0.049 175.940 175.900 -0.015 0.000 1.067 91 Y CA -1.177 57.059 58.100 0.227 0.000 1.114 91 Y CB 1.382 40.008 38.460 0.277 0.000 1.208 91 Y HN 0.599 nan 8.280 nan 0.000 0.458 92 c N 3.322 121.811 118.600 -0.185 0.000 2.330 92 c HA 0.922 5.478 4.570 -0.024 0.000 0.344 92 c C -0.156 173.665 174.090 -0.448 0.000 1.273 92 c CA -0.330 55.562 56.329 -0.730 0.000 1.879 92 c CB -1.301 40.669 42.510 -0.900 0.000 2.376 92 c HN 0.872 nan 8.230 nan 0.000 0.534 93 A N 6.330 128.807 122.820 -0.573 0.000 2.374 93 A HA 0.720 5.026 4.320 -0.024 0.000 0.305 93 A C -0.550 176.944 177.584 -0.150 0.000 1.053 93 A CA -0.596 51.048 52.037 -0.655 0.000 0.726 93 A CB 0.801 18.817 19.000 -1.639 0.000 1.229 93 A HN 0.966 nan 8.150 nan 0.000 0.431 94 R N 1.105 121.654 120.500 0.082 0.000 2.308 94 R HA 0.379 4.704 4.340 -0.024 0.000 0.305 94 R C -0.253 176.221 176.300 0.290 0.000 1.053 94 R CA -0.546 55.681 56.100 0.212 0.000 0.957 94 R CB 0.585 31.009 30.300 0.206 0.000 1.022 94 R HN 0.635 nan 8.270 nan 0.000 0.461 95 R N 2.913 123.557 120.500 0.241 0.000 3.657 95 R HA 0.233 4.558 4.340 -0.024 0.000 0.220 95 R C -0.260 176.120 176.300 0.133 0.000 1.548 95 R CA 0.035 56.197 56.100 0.104 0.000 1.465 95 R CB 0.363 30.738 30.300 0.125 0.000 1.330 95 R HN 0.783 nan 8.270 nan 0.000 0.707 96 G N 1.116 109.968 108.800 0.087 0.000 2.563 96 G HA2 0.483 4.429 3.960 -0.024 0.000 0.283 96 G HA3 0.483 4.429 3.960 -0.024 0.000 0.283 96 G C -0.751 174.231 174.900 0.136 0.000 1.309 96 G CA -0.432 44.657 45.100 -0.018 0.000 1.022 96 G HN 0.454 nan 8.290 nan 0.000 0.501 97 F N -3.595 116.357 119.950 0.003 0.000 2.741 97 F HA 0.539 5.051 4.527 -0.025 0.000 0.311 97 F C -1.541 174.299 175.800 0.066 0.000 1.149 97 F CA -1.972 56.047 58.000 0.031 0.000 0.930 97 F CB 1.301 40.309 39.000 0.012 0.000 1.312 97 F HN 0.524 nan 8.300 nan 0.000 0.450 98 Y N 1.530 121.913 120.300 0.138 0.000 2.313 98 Y HA 0.530 5.065 4.550 -0.025 0.000 0.332 98 Y C 1.108 177.105 175.900 0.161 0.000 1.071 98 Y CA -0.363 57.770 58.100 0.054 0.000 1.169 98 Y CB 1.867 40.352 38.460 0.041 0.000 1.192 98 Y HN 0.978 nan 8.280 nan 0.000 0.487 99 G N 6.369 115.056 108.800 -0.188 0.000 3.100 99 G HA2 -0.117 3.828 3.960 -0.024 0.000 0.246 99 G HA3 -0.117 3.828 3.960 -0.024 0.000 0.246 99 G C -0.447 174.522 174.900 0.115 0.000 0.898 99 G CA -0.321 44.795 45.100 0.027 0.000 1.934 99 G HN 0.468 nan 8.290 nan 0.000 0.600 100 F N 1.904 121.900 119.950 0.077 0.000 2.604 100 F HA 0.073 4.587 4.527 -0.023 0.000 0.337 100 F C 1.501 177.395 175.800 0.156 0.000 1.294 100 F CA -1.067 56.959 58.000 0.043 0.000 1.066 100 F CB 0.390 39.356 39.000 -0.056 0.000 1.391 100 F HN 0.411 nan 8.300 nan 0.000 0.652 101 D N 0.658 121.201 120.400 0.238 0.000 2.249 101 D HA -0.122 4.504 4.640 -0.024 0.000 0.205 101 D C -0.132 176.130 176.300 -0.065 0.000 0.962 101 D CA 0.843 54.888 54.000 0.076 0.000 0.860 101 D CB -0.281 40.519 40.800 0.000 0.000 0.955 101 D HN 0.330 nan 8.370 nan 0.000 0.505 102 Y N -1.081 119.332 120.300 0.188 0.000 2.406 102 Y HA 0.425 4.960 4.550 -0.025 0.000 0.340 102 Y C -0.916 175.090 175.900 0.177 0.000 0.975 102 Y CA -1.243 56.980 58.100 0.204 0.000 1.056 102 Y CB 1.475 39.995 38.460 0.101 0.000 1.210 102 Y HN -0.230 nan 8.280 nan 0.000 0.448 103 W N 1.479 122.856 121.300 0.129 0.000 2.666 103 W HA 0.703 5.347 4.660 -0.026 0.000 0.334 103 W C 0.408 176.975 176.519 0.081 0.000 1.051 103 W CA -1.270 56.099 57.345 0.040 0.000 1.224 103 W CB 1.380 30.776 29.460 -0.105 0.000 1.405 103 W HN 0.674 nan 8.180 nan 0.000 0.513 104 G N 0.346 109.320 108.800 0.289 0.000 2.588 104 G HA2 0.099 4.044 3.960 -0.024 0.000 0.278 104 G HA3 0.099 4.044 3.960 -0.024 0.000 0.278 104 G C 0.487 175.591 174.900 0.340 0.000 1.307 104 G CA -0.398 44.840 45.100 0.229 0.000 1.016 104 G HN 0.624 nan 8.290 nan 0.000 0.503 105 Q N -0.812 119.129 119.800 0.235 0.000 2.291 105 Q HA 0.235 4.560 4.340 -0.024 0.000 0.205 105 Q C 1.138 177.287 176.000 0.249 0.000 0.970 105 Q CA 0.987 56.930 55.803 0.232 0.000 0.876 105 Q CB -0.334 28.481 28.738 0.129 0.000 0.935 105 Q HN 1.304 nan 8.270 nan 0.000 0.455 106 G N -0.330 108.582 108.800 0.187 0.000 2.699 106 G HA2 -0.209 3.737 3.960 -0.024 0.000 0.686 106 G HA3 -0.209 3.737 3.960 -0.024 0.000 0.686 106 G C -0.785 174.111 174.900 -0.007 0.000 1.301 106 G CA -0.212 44.843 45.100 -0.075 0.000 0.816 106 G HN 0.185 nan 8.290 nan 0.000 0.595 107 T N 0.132 114.697 114.554 0.019 0.000 2.848 107 T HA 0.769 5.105 4.350 -0.024 0.000 0.285 107 T C 0.656 175.404 174.700 0.080 0.000 0.995 107 T CA 0.737 62.873 62.100 0.061 0.000 0.970 107 T CB 0.900 69.823 68.868 0.092 0.000 0.976 107 T HN 1.793 nan 8.240 nan 0.000 0.441 108 T N 3.098 117.688 114.554 0.059 0.000 2.909 108 T HA 0.712 5.048 4.350 -0.024 0.000 0.286 108 T C -0.486 174.284 174.700 0.117 0.000 1.002 108 T CA -0.866 61.284 62.100 0.084 0.000 1.074 108 T CB 1.264 70.161 68.868 0.049 0.000 0.984 108 T HN 0.460 nan 8.240 nan 0.000 0.495 109 L N 2.019 123.347 121.223 0.175 0.000 2.385 109 L HA 0.695 5.020 4.340 -0.024 0.000 0.273 109 L C -0.621 176.346 176.870 0.162 0.000 0.990 109 L CA -0.190 54.739 54.840 0.150 0.000 0.821 109 L CB 2.358 44.517 42.059 0.167 0.000 1.279 109 L HN 0.928 nan 8.230 nan 0.000 0.412 110 T N 4.106 118.755 114.554 0.159 0.000 2.807 110 T HA 0.623 4.959 4.350 -0.024 0.000 0.279 110 T C -0.818 173.992 174.700 0.184 0.000 0.993 110 T CA -0.420 61.800 62.100 0.201 0.000 0.970 110 T CB 1.592 70.637 68.868 0.295 0.000 0.950 110 T HN 0.356 nan 8.240 nan 0.000 0.441 111 V N 3.040 123.030 119.914 0.126 0.000 2.370 111 V HA 0.769 4.874 4.120 -0.024 0.000 0.283 111 V C 0.017 176.113 176.094 0.004 0.000 1.023 111 V CA -0.384 61.954 62.300 0.063 0.000 0.857 111 V CB 1.319 33.162 31.823 0.032 0.000 0.985 111 V HN 0.939 nan 8.190 nan 0.000 0.443 112 S N 2.509 118.172 115.700 -0.063 0.000 2.537 112 S HA 0.354 4.810 4.470 -0.024 0.000 0.271 112 S C 0.760 175.192 174.600 -0.279 0.000 1.148 112 S CA 0.118 58.167 58.200 -0.250 0.000 0.868 112 S CB 2.141 64.981 63.200 -0.600 0.000 1.115 112 S HN 0.925 nan 8.310 nan 0.000 0.461 113 S N 2.343 117.883 115.700 -0.266 0.000 2.527 113 S HA 0.358 4.813 4.470 -0.024 0.000 0.222 113 S C 0.888 175.331 174.600 -0.263 0.000 0.985 113 S CA 0.287 58.362 58.200 -0.207 0.000 0.921 113 S CB -0.318 62.794 63.200 -0.146 0.000 0.772 113 S HN 1.140 nan 8.310 nan 0.000 0.529 114 A N 1.898 124.439 122.820 -0.464 0.000 2.425 114 A HA 0.438 4.744 4.320 -0.024 0.000 0.249 114 A C 0.381 177.787 177.584 -0.297 0.000 1.084 114 A CA -0.399 51.380 52.037 -0.430 0.000 0.781 114 A CB 0.243 18.882 19.000 -0.603 0.000 1.019 114 A HN 0.513 nan 8.150 nan 0.000 0.490 115 K N 0.438 120.793 120.400 -0.075 0.000 2.179 115 K HA 0.359 4.664 4.320 -0.024 0.000 0.238 115 K C 0.057 176.783 176.600 0.210 0.000 1.033 115 K CA -0.374 55.953 56.287 0.067 0.000 0.926 115 K CB 0.364 32.894 32.500 0.050 0.000 1.151 115 K HN 0.653 nan 8.250 nan 0.000 0.492 116 T N 2.085 116.788 114.554 0.248 0.000 2.871 116 T HA 0.033 4.368 4.350 -0.024 0.000 0.296 116 T C -0.395 174.455 174.700 0.250 0.000 0.998 116 T CA 0.443 62.722 62.100 0.299 0.000 1.162 116 T CB -0.020 68.968 68.868 0.200 0.000 0.947 116 T HN 0.398 nan 8.240 nan 0.000 0.536 117 T N 2.864 117.606 114.554 0.313 0.000 2.928 117 T HA 0.605 4.940 4.350 -0.024 0.000 0.296 117 T C 0.055 174.853 174.700 0.164 0.000 1.000 117 T CA -0.732 61.491 62.100 0.204 0.000 0.989 117 T CB 1.533 70.499 68.868 0.162 0.000 1.005 117 T HN 0.726 nan 8.240 nan 0.000 0.442 118 A N 4.981 127.870 122.820 0.115 0.000 2.407 118 A HA 0.661 4.966 4.320 -0.024 0.000 0.248 118 A C -2.166 175.395 177.584 -0.037 0.000 1.082 118 A CA -1.251 50.812 52.037 0.043 0.000 0.785 118 A CB -0.263 18.778 19.000 0.068 0.000 1.020 118 A HN 0.536 nan 8.150 nan 0.000 0.489 119 P HA 0.201 nan 4.420 nan 0.000 0.274 119 P C -0.523 176.705 177.300 -0.121 0.000 1.231 119 P CA -0.203 62.853 63.100 -0.073 0.000 0.790 119 P CB 0.867 32.458 31.700 -0.182 0.000 0.951 120 S N 0.607 116.210 115.700 -0.162 0.000 2.475 120 S HA 0.331 4.787 4.470 -0.024 0.000 0.281 120 S C 0.028 174.258 174.600 -0.617 0.000 1.198 120 S CA -0.538 57.425 58.200 -0.394 0.000 1.063 120 S CB 0.413 63.374 63.200 -0.398 0.000 0.972 120 S HN 0.192 nan 8.310 nan 0.000 0.486 121 V N 4.893 124.445 119.914 -0.604 0.000 2.384 121 V HA 0.427 4.532 4.120 -0.024 0.000 0.287 121 V C -1.373 174.487 176.094 -0.390 0.000 1.020 121 V CA -0.655 61.395 62.300 -0.417 0.000 0.850 121 V CB 0.526 32.213 31.823 -0.226 0.000 0.987 121 V HN 0.767 nan 8.190 nan 0.000 0.436 122 Y N 5.994 126.301 120.300 0.012 0.000 2.376 122 Y HA 0.552 5.076 4.550 -0.044 0.000 0.340 122 Y C -2.262 173.661 175.900 0.037 0.000 0.965 122 Y CA -3.354 54.762 58.100 0.026 0.000 1.078 122 Y CB 2.090 40.570 38.460 0.033 0.000 1.193 122 Y HN 0.423 nan 8.280 nan 0.000 0.452 123 P HA 0.232 nan 4.420 nan 0.000 0.276 123 P C -0.920 176.473 177.300 0.154 0.000 1.230 123 P CA -0.090 63.109 63.100 0.165 0.000 0.776 123 P CB 1.289 33.081 31.700 0.155 0.000 0.888 124 L N 2.482 123.789 121.223 0.140 0.000 2.324 124 L HA 0.602 4.927 4.340 -0.024 0.000 0.274 124 L C 0.534 177.426 176.870 0.036 0.000 1.012 124 L CA -0.755 54.140 54.840 0.092 0.000 0.859 124 L CB 1.262 43.379 42.059 0.096 0.000 1.224 124 L HN 0.348 nan 8.230 nan 0.000 0.429 125 A N 4.769 127.620 122.820 0.050 0.000 2.306 125 A HA 0.923 5.229 4.320 -0.024 0.000 0.330 125 A C -2.433 175.175 177.584 0.040 0.000 1.146 125 A CA -1.497 50.560 52.037 0.034 0.000 0.827 125 A CB 0.617 19.731 19.000 0.190 0.000 1.178 125 A HN 0.381 nan 8.150 nan 0.000 0.490 126 P HA 0.334 nan 4.420 nan 0.000 0.274 126 P C -0.007 177.344 177.300 0.085 0.000 1.256 126 P CA -0.369 62.761 63.100 0.049 0.000 0.795 126 P CB 0.256 31.987 31.700 0.052 0.000 1.038 127 V N -1.390 118.561 119.914 0.061 0.000 3.185 127 V HA 0.010 4.116 4.120 -0.024 0.000 0.305 127 V C 1.384 177.522 176.094 0.074 0.000 1.090 127 V CA -0.194 62.142 62.300 0.061 0.000 1.107 127 V CB -0.668 31.179 31.823 0.039 0.000 1.061 127 V HN 0.666 nan 8.190 nan 0.000 0.480 128 C N 2.291 121.630 119.300 0.065 0.000 2.413 128 C HA -0.009 4.436 4.460 -0.024 0.000 0.277 128 C C 2.851 177.874 174.990 0.055 0.000 1.265 128 C CA 1.294 60.350 59.018 0.064 0.000 1.752 128 C CB -1.850 25.916 27.740 0.043 0.000 1.998 128 C HN 1.162 nan 8.230 nan 0.000 0.489 129 G N 0.462 109.288 108.800 0.042 0.000 2.450 129 G HA2 -0.193 3.753 3.960 -0.024 0.000 0.220 129 G HA3 -0.193 3.753 3.960 -0.024 0.000 0.220 129 G C 0.977 175.900 174.900 0.040 0.000 1.130 129 G CA 1.096 46.216 45.100 0.035 0.000 0.760 129 G HN 0.530 nan 8.290 nan 0.000 0.557 130 D N 0.052 120.480 120.400 0.047 0.000 2.336 130 D HA 0.028 4.654 4.640 -0.024 0.000 0.229 130 D C 1.906 178.245 176.300 0.065 0.000 1.061 130 D CA 0.997 55.024 54.000 0.046 0.000 0.875 130 D CB 0.088 40.910 40.800 0.037 0.000 0.904 130 D HN 0.473 nan 8.370 nan 0.000 0.525 131 T N -2.929 111.676 114.554 0.086 0.000 3.248 131 T HA 0.071 4.406 4.350 -0.024 0.000 0.271 131 T C 1.346 176.094 174.700 0.080 0.000 1.005 131 T CA -0.185 61.985 62.100 0.117 0.000 0.902 131 T CB -0.082 68.898 68.868 0.188 0.000 1.102 131 T HN -0.009 nan 8.240 nan 0.000 0.548 132 T N -2.251 112.335 114.554 0.054 0.000 3.044 132 T HA 0.399 4.734 4.350 -0.024 0.000 0.250 132 T C 1.285 176.006 174.700 0.034 0.000 1.081 132 T CA 0.170 62.293 62.100 0.038 0.000 1.040 132 T CB -0.001 68.884 68.868 0.029 0.000 0.962 132 T HN 0.462 nan 8.240 nan 0.000 0.506 133 G N 1.290 110.112 108.800 0.037 0.000 2.525 133 G HA2 0.408 4.353 3.960 -0.024 0.000 0.287 133 G HA3 0.408 4.353 3.960 -0.024 0.000 0.287 133 G C 1.076 175.995 174.900 0.031 0.000 1.350 133 G CA 0.025 45.142 45.100 0.029 0.000 1.039 133 G HN 0.301 nan 8.290 nan 0.000 0.513 134 S N -1.617 114.098 115.700 0.024 0.000 2.461 134 S HA 0.102 4.557 4.470 -0.024 0.000 0.228 134 S C 1.180 175.795 174.600 0.025 0.000 1.005 134 S CA 0.868 59.082 58.200 0.023 0.000 0.942 134 S CB -0.348 62.861 63.200 0.015 0.000 0.776 134 S HN 1.079 nan 8.310 nan 0.000 0.514 135 S N -0.321 115.393 115.700 0.023 0.000 2.634 135 S HA 0.800 5.255 4.470 -0.024 0.000 0.296 135 S C -1.024 173.590 174.600 0.023 0.000 1.104 135 S CA -0.694 57.517 58.200 0.018 0.000 0.920 135 S CB 1.836 65.035 63.200 -0.001 0.000 1.111 135 S HN 0.525 nan 8.310 nan 0.000 0.493 136 V N 1.021 120.939 119.914 0.007 0.000 2.760 136 V HA 0.678 4.783 4.120 -0.024 0.000 0.309 136 V C -1.018 175.007 176.094 -0.114 0.000 1.077 136 V CA -0.162 62.129 62.300 -0.016 0.000 0.910 136 V CB 2.157 34.022 31.823 0.070 0.000 1.008 136 V HN 1.136 nan 8.190 nan 0.000 0.424 137 T N 8.023 122.502 114.554 -0.126 0.000 2.795 137 T HA 0.651 4.986 4.350 -0.024 0.000 0.282 137 T C -0.359 174.192 174.700 -0.248 0.000 0.980 137 T CA -0.180 61.819 62.100 -0.168 0.000 1.012 137 T CB 0.883 69.703 68.868 -0.080 0.000 0.936 137 T HN 0.530 nan 8.240 nan 0.000 0.457 138 L N 1.758 122.773 121.223 -0.347 0.000 2.286 138 L HA 0.957 5.282 4.340 -0.024 0.000 0.265 138 L C 0.671 177.439 176.870 -0.169 0.000 1.012 138 L CA -1.000 53.623 54.840 -0.362 0.000 0.818 138 L CB 2.002 43.707 42.059 -0.590 0.000 1.337 138 L HN 0.794 nan 8.230 nan 0.000 0.438 139 G N -0.934 107.891 108.800 0.042 0.000 2.687 139 G HA2 0.538 4.483 3.960 -0.024 0.000 0.291 139 G HA3 0.538 4.483 3.960 -0.024 0.000 0.291 139 G C -2.294 172.850 174.900 0.407 0.000 1.420 139 G CA -0.387 44.880 45.100 0.277 0.000 0.796 139 G HN 0.657 nan 8.290 nan 0.000 0.485 140 c N 0.194 119.011 118.600 0.363 0.000 2.642 140 c HA 0.729 5.285 4.570 -0.024 0.000 0.344 140 c C -1.302 172.874 174.090 0.144 0.000 1.110 140 c CA -0.695 55.742 56.329 0.179 0.000 1.298 140 c CB 0.347 42.827 42.510 -0.051 0.000 1.827 140 c HN 0.873 nan 8.230 nan 0.000 0.467 141 L N 6.767 128.071 121.223 0.134 0.000 2.313 141 L HA 0.790 5.115 4.340 -0.024 0.000 0.283 141 L C -0.779 176.134 176.870 0.072 0.000 1.013 141 L CA -0.001 54.926 54.840 0.145 0.000 0.816 141 L CB 1.725 43.914 42.059 0.217 0.000 1.236 141 L HN 0.524 nan 8.230 nan 0.000 0.419 142 V N 5.672 125.631 119.914 0.075 0.000 2.304 142 V HA 0.452 4.558 4.120 -0.024 0.000 0.278 142 V C -0.117 176.075 176.094 0.164 0.000 1.018 142 V CA -0.668 61.653 62.300 0.036 0.000 0.814 142 V CB 0.931 32.754 31.823 0.001 0.000 1.021 142 V HN 0.736 nan 8.190 nan 0.000 0.440 143 K N 2.991 123.445 120.400 0.091 0.000 2.292 143 K HA 0.633 4.939 4.320 -0.024 0.000 0.257 143 K C 0.698 177.368 176.600 0.117 0.000 0.940 143 K CA 0.164 56.527 56.287 0.126 0.000 0.811 143 K CB 1.608 34.203 32.500 0.158 0.000 1.120 143 K HN 0.905 nan 8.250 nan 0.000 0.428 144 G N 3.488 112.333 108.800 0.074 0.000 2.289 144 G HA2 -0.266 3.680 3.960 -0.024 0.000 0.280 144 G HA3 -0.266 3.680 3.960 -0.024 0.000 0.280 144 G C -0.755 174.186 174.900 0.068 0.000 1.089 144 G CA 0.779 45.899 45.100 0.033 0.000 0.939 144 G HN 0.645 nan 8.290 nan 0.000 0.499 145 Y N -2.041 118.275 120.300 0.027 0.000 2.567 145 Y HA 0.896 5.470 4.550 0.040 0.000 0.333 145 Y C -0.412 175.625 175.900 0.228 0.000 1.106 145 Y CA -3.116 54.957 58.100 -0.045 0.000 1.157 145 Y CB 1.491 39.720 38.460 -0.386 0.000 1.277 145 Y HN 0.440 nan 8.280 nan 0.000 0.490 146 F N 2.657 122.728 119.950 0.201 0.000 2.654 146 F HA 0.568 5.059 4.527 -0.060 0.000 0.314 146 F C -2.969 173.078 175.800 0.411 0.000 1.116 146 F CA -1.991 56.191 58.000 0.303 0.000 1.017 146 F CB 2.217 41.310 39.000 0.155 0.000 1.285 146 F HN 0.460 nan 8.300 nan 0.000 0.448 147 P HA 0.237 nan 4.420 nan 0.000 0.306 147 P C -0.889 176.335 177.300 -0.127 0.000 1.309 147 P CA -0.233 62.358 63.100 -0.848 0.000 0.759 147 P CB 1.018 32.195 31.700 -0.872 0.000 1.314 148 E N 0.079 120.055 120.200 -0.372 0.000 2.409 148 E HA 0.189 4.524 4.350 -0.024 0.000 0.257 148 E C -1.700 174.819 176.600 -0.134 0.000 1.150 148 E CA -0.805 55.451 56.400 -0.240 0.000 0.942 148 E CB -0.386 29.035 29.700 -0.465 0.000 0.979 148 E HN 0.439 nan 8.360 nan 0.000 0.447 149 P HA 0.260 nan 4.420 nan 0.000 0.285 149 P C -0.752 176.515 177.300 -0.056 0.000 1.285 149 P CA -0.570 62.486 63.100 -0.074 0.000 0.854 149 P CB 1.167 32.814 31.700 -0.088 0.000 1.180 150 V N -2.898 116.927 119.914 -0.149 0.000 2.994 150 V HA 0.866 4.971 4.120 -0.024 0.000 0.318 150 V C -0.195 175.807 176.094 -0.153 0.000 1.085 150 V CA -0.715 61.450 62.300 -0.224 0.000 0.998 150 V CB 1.181 32.708 31.823 -0.493 0.000 1.063 150 V HN 0.767 nan 8.190 nan 0.000 0.447 151 T N 1.539 116.007 114.554 -0.143 0.000 2.792 151 T HA 0.710 5.045 4.350 -0.024 0.000 0.280 151 T C -0.805 173.809 174.700 -0.144 0.000 0.990 151 T CA -0.422 61.608 62.100 -0.117 0.000 0.960 151 T CB 1.269 70.079 68.868 -0.095 0.000 0.939 151 T HN 1.013 nan 8.240 nan 0.000 0.439 152 L N 4.029 125.167 121.223 -0.141 0.000 2.333 152 L HA 0.774 5.100 4.340 -0.024 0.000 0.280 152 L C -0.150 176.599 176.870 -0.201 0.000 1.004 152 L CA -0.254 54.464 54.840 -0.204 0.000 0.820 152 L CB 1.742 43.681 42.059 -0.201 0.000 1.247 152 L HN 1.120 nan 8.230 nan 0.000 0.416 153 T N -0.581 113.811 114.554 -0.270 0.000 2.887 153 T HA 0.569 4.905 4.350 -0.024 0.000 0.292 153 T C -1.326 173.166 174.700 -0.346 0.000 1.087 153 T CA -0.652 61.332 62.100 -0.193 0.000 1.009 153 T CB 1.256 70.078 68.868 -0.077 0.000 1.203 153 T HN 0.542 nan 8.240 nan 0.000 0.518 154 W N 0.944 122.230 121.300 -0.023 0.000 2.532 154 W HA 0.533 5.180 4.660 -0.022 0.000 0.321 154 W C -0.111 176.402 176.519 -0.010 0.000 1.037 154 W CA -0.441 56.893 57.345 -0.018 0.000 1.220 154 W CB 1.028 30.472 29.460 -0.027 0.000 1.361 154 W HN 0.800 nan 8.180 nan 0.000 0.468 155 N N 2.186 121.020 118.700 0.223 0.000 2.705 155 N HA -0.241 4.485 4.740 -0.024 0.000 0.255 155 N C 0.208 175.765 175.510 0.078 0.000 1.008 155 N CA 1.663 54.794 53.050 0.135 0.000 0.742 155 N CB -1.604 36.968 38.487 0.141 0.000 0.906 155 N HN 0.534 nan 8.380 nan 0.000 0.541 156 S N -2.712 113.011 115.700 0.039 0.000 3.521 156 S HA -0.169 4.287 4.470 -0.024 0.000 0.328 156 S C 1.397 176.009 174.600 0.019 0.000 1.165 156 S CA 1.846 60.053 58.200 0.012 0.000 0.941 156 S CB -1.504 61.703 63.200 0.012 0.000 0.951 156 S HN 1.652 nan 8.310 nan 0.000 0.539 157 G N -0.432 108.392 108.800 0.040 0.000 2.195 157 G HA2 -0.336 3.609 3.960 -0.024 0.000 0.246 157 G HA3 -0.336 3.609 3.960 -0.024 0.000 0.246 157 G C 0.900 175.830 174.900 0.050 0.000 0.984 157 G CA 0.849 45.974 45.100 0.042 0.000 0.633 157 G HN 1.621 nan 8.290 nan 0.000 0.525 158 S N -1.002 114.731 115.700 0.055 0.000 2.481 158 S HA 0.375 4.830 4.470 -0.024 0.000 0.231 158 S C 0.933 175.562 174.600 0.049 0.000 0.996 158 S CA 1.162 59.389 58.200 0.045 0.000 0.942 158 S CB 0.300 63.526 63.200 0.043 0.000 0.768 158 S HN 1.136 nan 8.310 nan 0.000 0.520 159 L N 2.652 123.924 121.223 0.081 0.000 2.277 159 L HA 0.576 4.902 4.340 -0.024 0.000 0.284 159 L C 0.604 177.509 176.870 0.059 0.000 1.028 159 L CA -0.010 54.865 54.840 0.060 0.000 0.835 159 L CB 1.209 43.316 42.059 0.080 0.000 1.215 159 L HN 0.269 nan 8.230 nan 0.000 0.425 160 S N 0.406 116.109 115.700 0.005 0.000 2.727 160 S HA 0.265 4.721 4.470 -0.024 0.000 0.249 160 S C 0.667 175.228 174.600 -0.066 0.000 1.079 160 S CA -0.155 58.040 58.200 -0.008 0.000 0.912 160 S CB -0.022 63.176 63.200 -0.003 0.000 0.861 160 S HN 0.479 nan 8.310 nan 0.000 0.484 161 S N 1.396 117.052 115.700 -0.074 0.000 2.564 161 S HA 0.538 4.993 4.470 -0.024 0.000 0.278 161 S C 1.206 175.716 174.600 -0.151 0.000 1.333 161 S CA 0.313 58.453 58.200 -0.100 0.000 1.048 161 S CB 0.612 63.769 63.200 -0.071 0.000 0.900 161 S HN 1.306 nan 8.310 nan 0.000 0.505 162 G N 1.083 109.771 108.800 -0.186 0.000 2.153 162 G HA2 -0.223 3.722 3.960 -0.024 0.000 0.252 162 G HA3 -0.223 3.722 3.960 -0.024 0.000 0.252 162 G C 0.007 174.713 174.900 -0.324 0.000 0.994 162 G CA 0.136 45.101 45.100 -0.225 0.000 0.698 162 G HN 0.664 nan 8.290 nan 0.000 0.521 163 V N 1.547 121.249 119.914 -0.354 0.000 2.539 163 V HA 0.611 4.717 4.120 -0.024 0.000 0.292 163 V C 0.049 175.848 176.094 -0.492 0.000 1.045 163 V CA -0.819 61.287 62.300 -0.324 0.000 0.945 163 V CB 1.690 33.438 31.823 -0.125 0.000 0.993 163 V HN 0.351 nan 8.190 nan 0.000 0.464 164 H N 1.917 120.929 119.070 -0.097 0.000 2.970 164 H HA 0.369 4.910 4.556 -0.026 0.000 0.315 164 H C -0.578 174.553 175.328 -0.328 0.000 0.992 164 H CA -0.367 55.512 56.048 -0.282 0.000 1.363 164 H CB 1.853 31.396 29.762 -0.364 0.000 1.532 164 H HN 0.552 nan 8.280 nan 0.000 0.514 165 T N 4.844 119.289 114.554 -0.183 0.000 2.749 165 T HA 0.324 4.660 4.350 -0.024 0.000 0.287 165 T C 0.211 174.786 174.700 -0.209 0.000 0.970 165 T CA -0.425 61.633 62.100 -0.069 0.000 0.980 165 T CB 0.203 69.092 68.868 0.035 0.000 0.924 165 T HN 0.167 nan 8.240 nan 0.000 0.456 166 F N 3.654 123.674 119.950 0.117 0.000 2.379 166 F HA 0.422 4.934 4.527 -0.026 0.000 0.332 166 F C -1.727 174.124 175.800 0.085 0.000 1.096 166 F CA -2.578 55.478 58.000 0.094 0.000 1.105 166 F CB 0.269 39.321 39.000 0.086 0.000 1.189 166 F HN 0.336 nan 8.300 nan 0.000 0.515 167 P HA 0.090 nan 4.420 nan 0.000 0.265 167 P C -0.769 176.647 177.300 0.193 0.000 1.187 167 P CA -0.202 62.998 63.100 0.167 0.000 0.766 167 P CB 0.382 32.167 31.700 0.142 0.000 0.820 168 A N 2.761 125.683 122.820 0.169 0.000 2.425 168 A HA 0.378 4.683 4.320 -0.024 0.000 0.242 168 A C -0.215 177.517 177.584 0.248 0.000 1.077 168 A CA 0.027 52.195 52.037 0.217 0.000 0.781 168 A CB 0.071 19.175 19.000 0.174 0.000 1.020 168 A HN 0.380 nan 8.150 nan 0.000 0.494 169 V N 2.658 122.721 119.914 0.249 0.000 2.588 169 V HA 0.334 4.439 4.120 -0.024 0.000 0.304 169 V C -0.473 175.663 176.094 0.069 0.000 1.042 169 V CA -0.582 61.820 62.300 0.169 0.000 0.877 169 V CB 1.531 33.406 31.823 0.087 0.000 0.996 169 V HN 0.840 nan 8.190 nan 0.000 0.425 170 L N 4.464 125.637 121.223 -0.084 0.000 2.319 170 L HA 0.575 4.900 4.340 -0.024 0.000 0.280 170 L C -0.224 176.524 176.870 -0.204 0.000 1.099 170 L CA 0.923 55.522 54.840 -0.402 0.000 0.828 170 L CB 0.776 42.562 42.059 -0.454 0.000 1.150 170 L HN 0.859 nan 8.230 nan 0.000 0.442 171 Q N 2.889 122.568 119.800 -0.203 0.000 2.320 171 Q HA 0.314 4.640 4.340 -0.024 0.000 0.272 171 Q C -0.290 175.635 176.000 -0.124 0.000 1.023 171 Q CA -0.384 55.345 55.803 -0.123 0.000 0.855 171 Q CB 1.842 30.535 28.738 -0.074 0.000 1.367 171 Q HN 0.714 nan 8.270 nan 0.000 0.406 172 S N 3.544 119.183 115.700 -0.102 0.000 3.549 172 S HA -0.213 4.243 4.470 -0.024 0.000 0.366 172 S C -0.191 174.329 174.600 -0.134 0.000 1.012 172 S CA 1.272 59.414 58.200 -0.097 0.000 1.141 172 S CB -1.204 61.954 63.200 -0.071 0.000 0.910 172 S HN 0.992 nan 8.310 nan 0.000 0.471 173 D N -2.112 118.183 120.400 -0.177 0.000 2.946 173 D HA -0.199 4.427 4.640 -0.024 0.000 0.202 173 D C -0.000 176.124 176.300 -0.292 0.000 1.068 173 D CA 1.626 55.477 54.000 -0.249 0.000 1.011 173 D CB -0.901 39.750 40.800 -0.248 0.000 1.105 173 D HN 0.546 nan 8.370 nan 0.000 0.425 174 L N -0.133 120.952 121.223 -0.230 0.000 2.354 174 L HA 0.496 4.821 4.340 -0.024 0.000 0.264 174 L C -0.093 176.588 176.870 -0.315 0.000 1.008 174 L CA -1.034 53.702 54.840 -0.172 0.000 0.819 174 L CB 1.363 43.365 42.059 -0.095 0.000 1.339 174 L HN -0.191 nan 8.230 nan 0.000 0.420 175 Y N -0.020 120.095 120.300 -0.309 0.000 2.301 175 Y HA 0.411 4.938 4.550 -0.038 0.000 0.325 175 Y C 0.394 175.991 175.900 -0.506 0.000 1.203 175 Y CA -0.024 57.761 58.100 -0.524 0.000 1.255 175 Y CB 1.789 39.651 38.460 -0.996 0.000 1.232 175 Y HN 0.396 nan 8.280 nan 0.000 0.501 176 T N 4.450 118.985 114.554 -0.032 0.000 2.893 176 T HA 0.596 4.932 4.350 -0.024 0.000 0.293 176 T C -1.474 173.347 174.700 0.202 0.000 1.027 176 T CA -0.693 61.464 62.100 0.095 0.000 0.988 176 T CB 1.334 70.244 68.868 0.069 0.000 1.043 176 T HN 0.527 nan 8.240 nan 0.000 0.461 177 L N 2.236 123.626 121.223 0.278 0.000 2.376 177 L HA 0.906 5.231 4.340 -0.024 0.000 0.258 177 L C -0.921 176.072 176.870 0.206 0.000 1.013 177 L CA -0.380 54.614 54.840 0.256 0.000 0.822 177 L CB 2.080 44.312 42.059 0.288 0.000 1.388 177 L HN 0.838 nan 8.230 nan 0.000 0.413 178 S N 1.135 116.981 115.700 0.242 0.000 2.607 178 S HA 0.808 5.264 4.470 -0.024 0.000 0.273 178 S C -1.077 173.767 174.600 0.406 0.000 1.148 178 S CA -0.680 57.672 58.200 0.254 0.000 0.833 178 S CB 1.725 65.029 63.200 0.173 0.000 1.130 178 S HN 0.734 nan 8.310 nan 0.000 0.470 179 S N 0.609 116.545 115.700 0.393 0.000 2.540 179 S HA 0.786 5.241 4.470 -0.024 0.000 0.275 179 S C -0.939 173.984 174.600 0.538 0.000 1.123 179 S CA -0.351 58.143 58.200 0.490 0.000 0.907 179 S CB 1.404 64.873 63.200 0.448 0.000 1.081 179 S HN 1.489 nan 8.310 nan 0.000 0.476 180 S N 2.376 118.336 115.700 0.433 0.000 2.532 180 S HA 0.864 5.319 4.470 -0.024 0.000 0.301 180 S C -0.891 173.643 174.600 -0.110 0.000 1.083 180 S CA -0.727 57.593 58.200 0.200 0.000 1.025 180 S CB 1.604 64.945 63.200 0.235 0.000 1.056 180 S HN 1.005 nan 8.310 nan 0.000 0.494 181 V N 1.764 121.403 119.914 -0.457 0.000 2.760 181 V HA 0.704 4.810 4.120 -0.024 0.000 0.309 181 V C -1.057 174.778 176.094 -0.431 0.000 1.077 181 V CA -0.124 61.786 62.300 -0.650 0.000 0.910 181 V CB 2.242 33.264 31.823 -1.335 0.000 1.008 181 V HN 1.137 nan 8.190 nan 0.000 0.424 182 T N 6.280 120.661 114.554 -0.288 0.000 2.792 182 T HA 0.714 5.049 4.350 -0.024 0.000 0.280 182 T C -0.493 174.109 174.700 -0.163 0.000 0.990 182 T CA -0.275 61.713 62.100 -0.186 0.000 0.960 182 T CB 1.315 70.126 68.868 -0.095 0.000 0.939 182 T HN 1.101 nan 8.240 nan 0.000 0.439 183 V N 0.455 120.291 119.914 -0.130 0.000 3.160 183 V HA 0.879 4.984 4.120 -0.024 0.000 0.310 183 V C 0.297 176.381 176.094 -0.016 0.000 1.181 183 V CA -1.297 60.959 62.300 -0.074 0.000 1.047 183 V CB 1.379 33.164 31.823 -0.064 0.000 1.068 183 V HN 0.887 nan 8.190 nan 0.000 0.441 184 T N -0.433 114.126 114.554 0.009 0.000 2.900 184 T HA 0.227 4.562 4.350 -0.024 0.000 0.307 184 T C 1.400 176.141 174.700 0.068 0.000 1.065 184 T CA 0.380 62.497 62.100 0.029 0.000 1.105 184 T CB 0.929 69.811 68.868 0.023 0.000 0.979 184 T HN 1.733 nan 8.240 nan 0.000 0.544 185 S N 1.287 117.027 115.700 0.068 0.000 2.419 185 S HA -0.174 4.282 4.470 -0.024 0.000 0.233 185 S C 2.120 176.765 174.600 0.076 0.000 1.016 185 S CA 1.013 59.269 58.200 0.094 0.000 0.974 185 S CB -1.116 62.125 63.200 0.068 0.000 0.786 185 S HN 1.017 nan 8.310 nan 0.000 0.492 186 S N 0.771 116.502 115.700 0.051 0.000 2.481 186 S HA -0.033 4.423 4.470 -0.024 0.000 0.231 186 S C 1.618 176.244 174.600 0.044 0.000 0.996 186 S CA 1.036 59.256 58.200 0.034 0.000 0.942 186 S CB -0.968 62.245 63.200 0.022 0.000 0.768 186 S HN 0.564 nan 8.310 nan 0.000 0.520 187 T N -0.189 114.411 114.554 0.077 0.000 2.939 187 T HA 0.144 4.479 4.350 -0.024 0.000 0.254 187 T C -0.147 174.651 174.700 0.163 0.000 1.041 187 T CA 0.578 62.737 62.100 0.098 0.000 1.142 187 T CB -0.107 68.818 68.868 0.095 0.000 0.874 187 T HN 0.682 nan 8.240 nan 0.000 0.452 188 W N 2.721 124.015 121.300 -0.010 0.000 2.883 188 W HA 0.445 5.092 4.660 -0.021 0.000 0.335 188 W C -2.464 174.055 176.519 -0.000 0.000 1.083 188 W CA -2.163 55.180 57.345 -0.004 0.000 1.233 188 W CB 1.721 31.175 29.460 -0.011 0.000 1.412 188 W HN -0.203 nan 8.180 nan 0.000 0.490 189 P HA -0.012 nan 4.420 nan 0.000 0.257 189 P C 1.045 178.043 177.300 -0.502 0.000 1.281 189 P CA 0.758 63.072 63.100 -1.311 0.000 0.826 189 P CB 0.251 31.069 31.700 -1.470 0.000 1.237 190 S N -0.931 114.626 115.700 -0.238 0.000 2.402 190 S HA -0.079 4.376 4.470 -0.024 0.000 0.229 190 S C 0.749 175.310 174.600 -0.064 0.000 1.021 190 S CA 0.534 58.660 58.200 -0.124 0.000 0.974 190 S CB -0.604 62.556 63.200 -0.067 0.000 0.800 190 S HN 0.261 nan 8.310 nan 0.000 0.484 191 E N 1.588 121.780 120.200 -0.013 0.000 2.221 191 E HA 0.496 4.832 4.350 -0.024 0.000 0.268 191 E C -0.681 175.985 176.600 0.110 0.000 0.933 191 E CA -0.658 55.769 56.400 0.045 0.000 0.809 191 E CB 1.729 31.471 29.700 0.070 0.000 1.190 191 E HN 0.404 nan 8.360 nan 0.000 0.406 192 S N 1.670 117.441 115.700 0.117 0.000 2.545 192 S HA 0.455 4.910 4.470 -0.024 0.000 0.275 192 S C -0.047 174.694 174.600 0.235 0.000 1.299 192 S CA -0.553 57.753 58.200 0.177 0.000 1.048 192 S CB 0.279 63.551 63.200 0.121 0.000 0.938 192 S HN 0.391 nan 8.310 nan 0.000 0.496 193 I N 2.382 123.146 120.570 0.324 0.000 2.499 193 I HA 0.352 4.507 4.170 -0.024 0.000 0.288 193 I C -0.607 175.701 176.117 0.319 0.000 1.048 193 I CA -0.440 61.035 61.300 0.292 0.000 1.062 193 I CB 2.418 40.537 38.000 0.199 0.000 1.238 193 I HN 0.640 nan 8.210 nan 0.000 0.426 194 T N 4.225 118.964 114.554 0.308 0.000 2.881 194 T HA 0.196 4.531 4.350 -0.024 0.000 0.290 194 T C -0.772 173.976 174.700 0.080 0.000 1.000 194 T CA -0.341 61.873 62.100 0.191 0.000 0.978 194 T CB 1.754 70.684 68.868 0.103 0.000 0.997 194 T HN 0.623 nan 8.240 nan 0.000 0.443 195 c N 4.499 122.986 118.600 -0.188 0.000 2.415 195 c HA 0.496 5.051 4.570 -0.024 0.000 0.369 195 c C 0.004 173.879 174.090 -0.358 0.000 1.279 195 c CA -0.646 55.282 56.329 -0.669 0.000 1.886 195 c CB -1.673 40.419 42.510 -0.697 0.000 2.468 195 c HN 0.914 nan 8.230 nan 0.000 0.553 196 N N 3.841 122.327 118.700 -0.357 0.000 2.392 196 N HA 0.623 5.349 4.740 -0.024 0.000 0.283 196 N C -1.362 174.007 175.510 -0.234 0.000 1.003 196 N CA -0.540 52.380 53.050 -0.217 0.000 0.892 196 N CB 1.761 40.161 38.487 -0.145 0.000 1.193 196 N HN 0.419 nan 8.380 nan 0.000 0.487 197 V N 1.023 120.824 119.914 -0.189 0.000 2.531 197 V HA 0.796 4.901 4.120 -0.024 0.000 0.301 197 V C -0.526 175.484 176.094 -0.141 0.000 1.034 197 V CA -0.812 61.375 62.300 -0.188 0.000 0.865 197 V CB 1.449 33.147 31.823 -0.207 0.000 0.995 197 V HN 0.814 nan 8.190 nan 0.000 0.424 198 A N 3.166 125.907 122.820 -0.131 0.000 2.331 198 A HA 0.724 5.030 4.320 -0.024 0.000 0.320 198 A C -0.653 176.885 177.584 -0.077 0.000 1.138 198 A CA -0.477 51.504 52.037 -0.094 0.000 0.790 198 A CB 0.783 19.729 19.000 -0.089 0.000 1.206 198 A HN 0.985 nan 8.150 nan 0.000 0.470 199 H N 4.661 123.629 119.070 -0.170 0.000 2.791 199 H HA 0.297 4.856 4.556 0.005 0.000 0.272 199 H C -2.342 172.920 175.328 -0.109 0.000 1.188 199 H CA -1.858 54.081 56.048 -0.182 0.000 1.436 199 H CB 1.729 31.371 29.762 -0.201 0.000 1.467 199 H HN 0.376 nan 8.280 nan 0.000 0.500 200 P HA -0.099 nan 4.420 nan 0.000 0.218 200 P C 1.396 178.502 177.300 -0.323 0.000 1.149 200 P CA 1.451 64.395 63.100 -0.258 0.000 0.817 200 P CB 0.206 31.791 31.700 -0.192 0.000 0.785 201 A N 0.176 122.659 122.820 -0.563 0.000 1.972 201 A HA -0.156 4.149 4.320 -0.024 0.000 0.219 201 A C 2.109 179.565 177.584 -0.212 0.000 1.169 201 A CA 2.213 54.023 52.037 -0.379 0.000 0.635 201 A CB -1.317 17.459 19.000 -0.372 0.000 0.810 201 A HN 0.365 nan 8.150 nan 0.000 0.446 202 S N -2.167 113.407 115.700 -0.210 0.000 2.554 202 S HA 0.286 4.742 4.470 -0.024 0.000 0.226 202 S C 0.527 175.131 174.600 0.006 0.000 0.980 202 S CA 0.675 58.898 58.200 0.037 0.000 0.939 202 S CB -0.273 63.083 63.200 0.259 0.000 0.832 202 S HN 0.711 nan 8.310 nan 0.000 0.486 203 S N 1.639 117.303 115.700 -0.059 0.000 3.581 203 S HA -0.141 4.314 4.470 -0.024 0.000 0.354 203 S C 0.376 174.964 174.600 -0.018 0.000 1.059 203 S CA 1.035 59.209 58.200 -0.044 0.000 1.060 203 S CB -2.545 60.638 63.200 -0.029 0.000 0.908 203 S HN 1.087 nan 8.310 nan 0.000 0.475 204 T N -1.442 113.111 114.554 -0.002 0.000 2.888 204 T HA 0.764 5.099 4.350 -0.024 0.000 0.284 204 T C -0.745 173.942 174.700 -0.021 0.000 1.017 204 T CA -0.919 61.184 62.100 0.003 0.000 1.022 204 T CB 2.270 71.155 68.868 0.029 0.000 1.013 204 T HN 0.212 nan 8.240 nan 0.000 0.465 205 K N 1.647 122.027 120.400 -0.032 0.000 2.535 205 K HA 0.651 4.956 4.320 -0.024 0.000 0.250 205 K C -1.945 174.624 176.600 -0.051 0.000 0.948 205 K CA -0.678 55.579 56.287 -0.049 0.000 0.796 205 K CB 1.825 34.298 32.500 -0.046 0.000 1.216 205 K HN 0.609 nan 8.250 nan 0.000 0.432 206 V N 3.692 123.564 119.914 -0.070 0.000 2.709 206 V HA 0.480 4.586 4.120 -0.024 0.000 0.308 206 V C -1.208 174.839 176.094 -0.079 0.000 1.062 206 V CA -0.873 61.386 62.300 -0.068 0.000 0.901 206 V CB 2.181 33.953 31.823 -0.084 0.000 1.003 206 V HN 0.814 nan 8.190 nan 0.000 0.425 207 D N 3.994 124.360 120.400 -0.056 0.000 2.308 207 D HA 0.445 5.071 4.640 -0.024 0.000 0.242 207 D C -0.618 175.663 176.300 -0.033 0.000 1.059 207 D CA -0.551 53.417 54.000 -0.054 0.000 0.830 207 D CB 2.280 43.063 40.800 -0.028 0.000 1.161 207 D HN 0.232 nan 8.370 nan 0.000 0.494 208 K N 2.034 122.410 120.400 -0.039 0.000 2.483 208 K HA 0.213 4.518 4.320 -0.024 0.000 0.256 208 K C -0.171 176.460 176.600 0.051 0.000 0.961 208 K CA -0.591 55.699 56.287 0.006 0.000 0.873 208 K CB 2.610 35.108 32.500 -0.002 0.000 1.107 208 K HN 0.292 nan 8.250 nan 0.000 0.432 209 K N 3.475 123.927 120.400 0.087 0.000 2.350 209 K HA 0.164 4.470 4.320 -0.024 0.000 0.279 209 K C -0.003 176.713 176.600 0.193 0.000 1.027 209 K CA -0.417 55.956 56.287 0.144 0.000 0.969 209 K CB 0.553 33.132 32.500 0.131 0.000 0.954 209 K HN 0.366 nan 8.250 nan 0.000 0.474 210 I N 5.288 126.021 120.570 0.271 0.000 2.301 210 I HA 0.139 4.295 4.170 -0.024 0.000 0.292 210 I C -0.077 176.330 176.117 0.483 0.000 1.046 210 I CA -0.442 61.038 61.300 0.300 0.000 1.282 210 I CB 0.707 38.815 38.000 0.180 0.000 1.409 210 I HN 0.263 nan 8.210 nan 0.000 0.484 211 V N 8.844 128.987 119.914 0.381 0.000 2.581 211 V HA 0.431 4.536 4.120 -0.024 0.000 0.303 211 V C -1.918 174.396 176.094 0.367 0.000 1.041 211 V CA -1.581 60.915 62.300 0.327 0.000 0.907 211 V CB 2.031 33.958 31.823 0.173 0.000 0.994 211 V HN 0.600 nan 8.190 nan 0.000 0.442 212 P HA 0.217 nan 4.420 nan 0.000 0.269 212 P C -0.287 177.100 177.300 0.145 0.000 1.209 212 P CA -0.153 63.071 63.100 0.206 0.000 0.776 212 P CB 0.764 32.402 31.700 -0.103 0.000 0.876 213 R N 0.000 120.590 120.500 0.150 0.000 2.786 213 R HA 0.000 4.325 4.340 -0.024 0.000 0.208 213 R CA 0.000 56.157 56.100 0.095 0.000 0.921 213 R CB 0.000 30.354 30.300 0.089 0.000 0.687 213 R HN 0.000 nan 8.270 nan 0.000 0.535