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 1way_1_B DATA FIRST_RESID 16 DATA SEQUENCE IVEGSDAEIG MSPWQVMLFR KPQELLcGAS LISDRWVLTA AHcLTENDLL DATA SEQUENCE VRIGKHSRTR YRNIEKISML EKIYIHPRYN WENLDRDIAL MKLKKPVAFS DATA SEQUENCE DYIHPVCLPD RETLLQAGYK GRVTGWGNLK EXXXGQPSVL QVVNLPIVER DATA SEQUENCE PVcKDSTRIR ITDNMFcAYK KRGDAcEGDS GGPFVMKSNN RWYQMGIVSW DATA SEQUENCE GEXGcRDGKY GFYTHVFRLK KWIQKVIDQF GE 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 0.000 176.147 176.117 0.050 0.000 1.063 16 I CA 0.000 61.332 61.300 0.053 0.000 1.566 16 I CB 0.000 38.016 38.000 0.026 0.000 1.214 17 V N 5.920 125.869 119.914 0.059 0.000 2.439 17 V HA 0.419 4.540 4.120 0.001 0.000 0.282 17 V C 0.846 176.973 176.094 0.055 0.000 1.039 17 V CA -0.250 62.082 62.300 0.052 0.000 0.913 17 V CB 1.196 33.049 31.823 0.051 0.000 0.983 17 V HN 0.863 nan 8.190 nan 0.000 0.460 18 E N 1.685 121.911 120.200 0.043 0.000 2.637 18 E HA -0.178 4.172 4.350 0.001 0.000 0.265 18 E C 0.588 177.215 176.600 0.044 0.000 1.073 18 E CA 0.949 57.372 56.400 0.040 0.000 0.778 18 E CB -1.183 28.543 29.700 0.043 0.000 1.362 18 E HN 0.986 nan 8.360 nan 0.000 0.413 19 G N 0.083 108.906 108.800 0.037 0.000 2.641 19 G HA2 0.677 4.637 3.960 0.001 0.000 0.239 19 G HA3 0.677 4.637 3.960 0.001 0.000 0.239 19 G C 0.000 174.910 174.900 0.016 0.000 1.402 19 G CA 0.393 45.512 45.100 0.031 0.000 1.046 19 G HN 0.363 nan 8.290 nan 0.000 0.565 20 S N -1.302 114.401 115.700 0.005 0.000 2.618 20 S HA 0.474 4.945 4.470 0.001 0.000 0.277 20 S C -1.572 173.022 174.600 -0.011 0.000 1.138 20 S CA -0.820 57.381 58.200 0.002 0.000 0.844 20 S CB 2.009 65.213 63.200 0.008 0.000 1.127 20 S HN 0.349 nan 8.310 nan 0.000 0.474 21 D N 1.925 122.324 120.400 -0.001 0.000 2.458 21 D HA 0.451 5.092 4.640 0.001 0.000 0.243 21 D C 0.699 177.010 176.300 0.017 0.000 1.146 21 D CA 0.531 54.534 54.000 0.005 0.000 0.877 21 D CB 0.799 41.623 40.800 0.040 0.000 1.176 21 D HN 0.871 nan 8.370 nan 0.000 0.461 22 A N 3.207 126.033 122.820 0.011 0.000 2.520 22 A HA 0.055 4.375 4.320 0.001 0.000 0.235 22 A C 0.608 178.242 177.584 0.083 0.000 1.065 22 A CA -0.066 51.983 52.037 0.019 0.000 0.764 22 A CB 0.174 19.164 19.000 -0.016 0.000 1.002 22 A HN 0.551 nan 8.150 nan 0.000 0.502 23 E N 0.646 120.838 120.200 -0.014 0.000 2.374 23 E HA 0.230 4.581 4.350 0.001 0.000 0.260 23 E C -0.143 176.378 176.600 -0.133 0.000 1.101 23 E CA -0.636 55.728 56.400 -0.060 0.000 0.907 23 E CB 0.529 30.189 29.700 -0.066 0.000 1.014 23 E HN 0.477 nan 8.360 nan 0.000 0.427 24 I N 2.029 122.468 120.570 -0.218 0.000 2.752 24 I HA -0.052 4.119 4.170 0.001 0.000 0.289 24 I C 1.521 177.570 176.117 -0.112 0.000 1.197 24 I CA 1.051 62.210 61.300 -0.235 0.000 1.432 24 I CB -0.579 37.306 38.000 -0.192 0.000 1.359 24 I HN 0.920 nan 8.210 nan 0.000 0.571 25 G N 5.519 114.278 108.800 -0.068 0.000 2.166 25 G HA2 -0.357 3.604 3.960 0.001 0.000 0.260 25 G HA3 -0.357 3.604 3.960 0.001 0.000 0.260 25 G C 1.006 175.742 174.900 -0.274 0.000 0.986 25 G CA 0.690 45.712 45.100 -0.130 0.000 0.683 25 G HN 0.647 nan 8.290 nan 0.000 0.527 26 M N -0.115 119.324 119.600 -0.268 0.000 2.319 26 M HA 0.198 4.679 4.480 0.001 0.000 0.265 26 M C 1.460 177.404 176.300 -0.594 0.000 1.068 26 M CA 1.893 56.987 55.300 -0.344 0.000 1.118 26 M CB 0.269 32.728 32.600 -0.234 0.000 1.395 26 M HN 0.357 nan 8.290 nan 0.000 0.435 27 S N 0.434 115.749 115.700 -0.642 0.000 2.235 27 S HA 0.341 4.811 4.470 0.001 0.000 0.152 27 S C -2.082 171.890 174.600 -1.048 0.000 1.649 27 S CA -1.277 56.324 58.200 -0.998 0.000 1.277 27 S CB 0.540 63.413 63.200 -0.544 0.000 1.299 27 S HN 0.208 nan 8.310 nan 0.000 0.388 28 P HA 0.079 nan 4.420 nan 0.000 0.237 28 P C 0.654 177.771 177.300 -0.305 0.000 1.178 28 P CA 0.227 63.003 63.100 -0.540 0.000 0.766 28 P CB -0.365 31.089 31.700 -0.411 0.000 0.876 29 W N -0.718 120.573 121.300 -0.014 0.000 3.256 29 W HA 0.393 5.054 4.660 0.001 0.000 0.269 29 W C 0.574 177.125 176.519 0.054 0.000 1.310 29 W CA -0.652 56.701 57.345 0.013 0.000 1.673 29 W CB -1.404 28.053 29.460 -0.005 0.000 1.115 29 W HN -0.129 nan 8.180 nan 0.000 0.686 30 Q N 1.963 121.797 119.800 0.057 0.000 2.304 30 Q HA 0.384 4.725 4.340 0.001 0.000 0.260 30 Q C -0.851 175.300 176.000 0.252 0.000 0.965 30 Q CA 0.018 55.907 55.803 0.142 0.000 0.898 30 Q CB 1.159 29.872 28.738 -0.041 0.000 1.196 30 Q HN 0.093 nan 8.270 nan 0.000 0.402 31 V N 5.339 125.438 119.914 0.309 0.000 2.656 31 V HA 0.414 4.535 4.120 0.001 0.000 0.307 31 V C -0.451 175.874 176.094 0.385 0.000 1.051 31 V CA -0.842 61.639 62.300 0.302 0.000 0.893 31 V CB 1.885 33.846 31.823 0.231 0.000 0.999 31 V HN 0.929 nan 8.190 nan 0.000 0.426 32 M N 5.025 124.787 119.600 0.269 0.000 2.157 32 M HA 0.499 4.979 4.480 0.001 0.000 0.354 32 M C -1.174 175.213 176.300 0.145 0.000 1.170 32 M CA -0.464 54.929 55.300 0.156 0.000 1.060 32 M CB 0.915 33.373 32.600 -0.237 0.000 1.615 32 M HN 0.588 nan 8.290 nan 0.000 0.460 33 L N 5.937 127.265 121.223 0.176 0.000 2.265 33 L HA 0.427 4.768 4.340 0.001 0.000 0.288 33 L C -1.755 175.232 176.870 0.195 0.000 1.058 33 L CA -0.202 54.733 54.840 0.157 0.000 0.809 33 L CB 0.670 42.799 42.059 0.116 0.000 1.179 33 L HN 0.744 nan 8.230 nan 0.000 0.429 34 F N 5.303 125.249 119.950 -0.008 0.000 2.507 34 F HA 0.417 4.944 4.527 0.001 0.000 0.328 34 F C 0.064 175.852 175.800 -0.021 0.000 1.136 34 F CA -0.757 57.227 58.000 -0.028 0.000 0.930 34 F CB 1.250 40.221 39.000 -0.047 0.000 1.166 34 F HN 0.417 nan 8.300 nan 0.000 0.436 35 R N 4.630 124.871 120.500 -0.432 0.000 2.389 35 R HA 0.188 4.529 4.340 0.001 0.000 0.295 35 R C 0.736 176.812 176.300 -0.374 0.000 1.075 35 R CA -0.078 55.833 56.100 -0.315 0.000 1.005 35 R CB 0.920 31.049 30.300 -0.285 0.000 0.987 35 R HN 0.805 nan 8.270 nan 0.000 0.452 36 K N 3.007 123.319 120.400 -0.147 0.000 2.504 36 K HA 0.034 4.355 4.320 0.001 0.000 0.195 36 K C -1.472 175.073 176.600 -0.092 0.000 1.036 36 K CA -0.008 56.240 56.287 -0.065 0.000 0.984 36 K CB -0.487 32.004 32.500 -0.016 0.000 0.788 36 K HN 0.568 nan 8.250 nan 0.000 0.488 37 P HA -0.130 nan 4.420 nan 0.000 0.270 37 P C -0.813 176.367 177.300 -0.200 0.000 1.216 37 P CA 0.454 63.487 63.100 -0.112 0.000 0.788 37 P CB 0.454 32.101 31.700 -0.089 0.000 0.883 38 Q N 1.096 120.781 119.800 -0.193 0.000 2.369 38 Q HA 0.143 4.484 4.340 0.001 0.000 0.247 38 Q C 0.321 176.046 176.000 -0.458 0.000 1.083 38 Q CA 0.144 55.736 55.803 -0.350 0.000 0.905 38 Q CB 0.191 28.922 28.738 -0.011 0.000 1.305 38 Q HN 0.474 nan 8.270 nan 0.000 0.465 39 E N 1.685 121.403 120.200 -0.803 0.000 2.413 39 E HA 0.396 4.746 4.350 0.001 0.000 0.277 39 E C -1.312 174.987 176.600 -0.503 0.000 0.958 39 E CA -1.117 55.003 56.400 -0.467 0.000 0.779 39 E CB 1.088 30.652 29.700 -0.226 0.000 1.278 39 E HN 0.254 nan 8.360 nan 0.000 0.456 40 L N 2.230 123.402 121.223 -0.084 0.000 2.410 40 L HA 0.201 4.542 4.340 0.001 0.000 0.273 40 L C -0.321 176.558 176.870 0.015 0.000 1.144 40 L CA 0.128 55.006 54.840 0.065 0.000 0.863 40 L CB 0.369 42.494 42.059 0.109 0.000 1.140 40 L HN 0.811 nan 8.230 nan 0.000 0.463 41 L N 3.755 125.000 121.223 0.035 0.000 2.362 41 L HA 0.266 4.607 4.340 0.001 0.000 0.204 41 L C 0.303 177.222 176.870 0.081 0.000 1.060 41 L CA 0.152 55.012 54.840 0.033 0.000 0.827 41 L CB 0.284 42.347 42.059 0.008 0.000 1.027 41 L HN 0.646 nan 8.230 nan 0.000 0.474 42 c N -1.787 116.884 118.600 0.117 0.000 3.231 42 c HA 0.542 5.112 4.570 0.001 0.000 0.343 42 c C 0.382 174.593 174.090 0.201 0.000 1.349 42 c CA -1.137 55.274 56.329 0.136 0.000 1.209 42 c CB 0.935 43.486 42.510 0.069 0.000 1.475 42 c HN 0.437 nan 8.230 nan 0.000 0.460 43 G N 0.255 109.186 108.800 0.219 0.000 2.557 43 G HA2 0.857 4.818 3.960 0.001 0.000 0.292 43 G HA3 0.857 4.818 3.960 0.001 0.000 0.292 43 G C -0.459 174.564 174.900 0.205 0.000 1.237 43 G CA 0.502 45.759 45.100 0.262 0.000 0.978 43 G HN 1.787 nan 8.290 nan 0.000 0.498 44 A N -1.190 121.766 122.820 0.226 0.000 2.483 44 A HA 0.810 5.131 4.320 0.001 0.000 0.294 44 A C -0.482 177.242 177.584 0.234 0.000 1.077 44 A CA 0.195 52.356 52.037 0.206 0.000 0.633 44 A CB 0.834 19.947 19.000 0.188 0.000 1.318 44 A HN 2.195 nan 8.150 nan 0.000 0.455 45 S N -0.729 115.109 115.700 0.232 0.000 2.541 45 S HA 0.642 5.112 4.470 0.001 0.000 0.271 45 S C -1.300 173.447 174.600 0.244 0.000 1.133 45 S CA -0.546 57.809 58.200 0.259 0.000 0.876 45 S CB 1.368 64.712 63.200 0.239 0.000 1.105 45 S HN 1.902 nan 8.310 nan 0.000 0.470 46 L N 3.453 124.835 121.223 0.265 0.000 2.325 46 L HA 0.517 4.858 4.340 0.001 0.000 0.284 46 L C 0.647 177.634 176.870 0.194 0.000 1.089 46 L CA -0.275 54.706 54.840 0.236 0.000 0.836 46 L CB 0.206 42.401 42.059 0.228 0.000 1.184 46 L HN 0.845 nan 8.230 nan 0.000 0.444 47 I N 1.158 121.845 120.570 0.195 0.000 4.057 47 I HA 0.377 4.548 4.170 0.001 0.000 0.334 47 I C 0.463 176.668 176.117 0.147 0.000 1.308 47 I CA 0.257 61.638 61.300 0.135 0.000 1.125 47 I CB -0.000 38.075 38.000 0.125 0.000 1.034 47 I HN 0.601 nan 8.210 nan 0.000 0.401 48 S N 0.385 116.227 115.700 0.237 0.000 2.703 48 S HA 0.195 4.665 4.470 0.001 0.000 0.273 48 S C 0.036 174.867 174.600 0.384 0.000 1.178 48 S CA -0.001 58.375 58.200 0.294 0.000 0.838 48 S CB 0.922 64.311 63.200 0.316 0.000 1.178 48 S HN 0.257 nan 8.310 nan 0.000 0.494 49 D N 0.181 120.822 120.400 0.402 0.000 2.309 49 D HA -0.051 4.589 4.640 0.001 0.000 0.212 49 D C 1.154 177.529 176.300 0.126 0.000 0.968 49 D CA 0.899 55.040 54.000 0.235 0.000 0.882 49 D CB -0.185 40.558 40.800 -0.095 0.000 0.918 49 D HN 0.546 nan 8.370 nan 0.000 0.503 50 R N -2.029 118.546 120.500 0.126 0.000 2.531 50 R HA 0.216 4.557 4.340 0.001 0.000 0.316 50 R C -0.746 175.394 176.300 -0.267 0.000 0.955 50 R CA -0.393 55.653 56.100 -0.090 0.000 1.120 50 R CB 0.610 30.795 30.300 -0.193 0.000 1.361 50 R HN 0.067 nan 8.270 nan 0.000 0.534 51 W N 0.358 121.722 121.300 0.108 0.000 2.739 51 W HA 0.483 5.144 4.660 0.001 0.000 0.331 51 W C -0.663 175.928 176.519 0.120 0.000 1.049 51 W CA -0.674 56.734 57.345 0.104 0.000 1.234 51 W CB 1.801 31.308 29.460 0.077 0.000 1.404 51 W HN -0.365 nan 8.180 nan 0.000 0.477 52 V N 4.689 124.821 119.914 0.363 0.000 2.540 52 V HA 0.442 4.563 4.120 0.001 0.000 0.302 52 V C -0.880 175.392 176.094 0.297 0.000 1.035 52 V CA -1.052 61.416 62.300 0.279 0.000 0.873 52 V CB 1.606 33.551 31.823 0.203 0.000 0.992 52 V HN 0.357 nan 8.190 nan 0.000 0.428 53 L N 4.318 125.695 121.223 0.257 0.000 2.309 53 L HA 0.890 5.230 4.340 0.001 0.000 0.282 53 L C -0.012 176.983 176.870 0.208 0.000 1.036 53 L CA 0.945 55.931 54.840 0.244 0.000 0.806 53 L CB 1.865 44.056 42.059 0.222 0.000 1.220 53 L HN 0.867 nan 8.230 nan 0.000 0.429 54 T N 2.718 117.384 114.554 0.187 0.000 2.671 54 T HA 0.773 5.124 4.350 0.001 0.000 0.300 54 T C -1.397 173.349 174.700 0.076 0.000 1.238 54 T CA -0.071 62.105 62.100 0.127 0.000 1.020 54 T CB 1.088 70.015 68.868 0.098 0.000 1.503 54 T HN 0.862 nan 8.240 nan 0.000 0.497 55 A N 0.851 123.662 122.820 -0.015 0.000 2.366 55 A HA 0.684 5.005 4.320 0.001 0.000 0.272 55 A C 1.593 179.045 177.584 -0.221 0.000 1.135 55 A CA 0.336 52.313 52.037 -0.101 0.000 0.804 55 A CB 0.073 18.961 19.000 -0.187 0.000 1.064 55 A HN 1.259 nan 8.150 nan 0.000 0.499 56 A N 1.680 124.331 122.820 -0.281 0.000 1.948 56 A HA -0.230 4.091 4.320 0.001 0.000 0.220 56 A C 1.831 179.154 177.584 -0.434 0.000 1.177 56 A CA 2.018 53.750 52.037 -0.508 0.000 0.636 56 A CB -1.075 17.234 19.000 -1.152 0.000 0.815 56 A HN 1.123 nan 8.150 nan 0.000 0.449 57 H N -1.936 116.996 119.070 -0.230 0.000 2.521 57 H HA -0.054 4.503 4.556 0.001 0.000 0.286 57 H C 1.817 177.164 175.328 0.031 0.000 1.034 57 H CA 1.282 57.352 56.048 0.036 0.000 1.278 57 H CB -0.809 29.056 29.762 0.172 0.000 1.386 57 H HN 0.431 nan 8.280 nan 0.000 0.567 58 c N 1.242 119.563 118.600 -0.465 0.000 2.432 58 c HA 0.166 4.737 4.570 0.001 0.000 0.282 58 c C 1.475 175.517 174.090 -0.080 0.000 1.388 58 c CA -0.004 56.186 56.329 -0.232 0.000 1.777 58 c CB -0.827 41.551 42.510 -0.221 0.000 1.882 58 c HN 0.351 nan 8.230 nan 0.000 0.520 59 L N 0.077 121.253 121.223 -0.078 0.000 2.313 59 L HA 0.421 4.762 4.340 0.001 0.000 0.268 59 L C 0.746 177.600 176.870 -0.027 0.000 1.010 59 L CA -0.235 54.580 54.840 -0.041 0.000 0.814 59 L CB 1.281 43.319 42.059 -0.034 0.000 1.304 59 L HN 0.101 nan 8.230 nan 0.000 0.441 60 T N -3.204 111.325 114.554 -0.042 0.000 2.824 60 T HA 0.196 4.546 4.350 0.001 0.000 0.277 60 T C 0.817 175.489 174.700 -0.045 0.000 0.975 60 T CA -0.532 61.539 62.100 -0.047 0.000 0.966 60 T CB 1.233 70.074 68.868 -0.045 0.000 1.054 60 T HN 0.557 nan 8.240 nan 0.000 0.533 61 E N 0.392 120.558 120.200 -0.055 0.000 2.097 61 E HA -0.136 4.214 4.350 0.001 0.000 0.196 61 E C 2.019 178.597 176.600 -0.036 0.000 1.000 61 E CA 1.519 57.888 56.400 -0.052 0.000 0.804 61 E CB -0.302 29.356 29.700 -0.070 0.000 0.740 61 E HN 0.634 nan 8.360 nan 0.000 0.454 62 N N 0.499 119.178 118.700 -0.035 0.000 2.512 62 N HA -0.100 4.640 4.740 0.001 0.000 0.183 62 N C 0.322 175.818 175.510 -0.024 0.000 1.073 62 N CA 0.498 53.531 53.050 -0.027 0.000 0.911 62 N CB 0.114 38.584 38.487 -0.028 0.000 0.964 62 N HN 0.173 nan 8.380 nan 0.000 0.447 63 D N 0.545 120.929 120.400 -0.028 0.000 2.347 63 D HA 0.080 4.720 4.640 0.001 0.000 0.215 63 D C 0.497 176.782 176.300 -0.026 0.000 0.976 63 D CA 0.626 54.607 54.000 -0.032 0.000 0.884 63 D CB 0.592 41.369 40.800 -0.038 0.000 0.915 63 D HN 0.243 nan 8.370 nan 0.000 0.526 64 L N 0.152 121.370 121.223 -0.009 0.000 2.354 64 L HA 0.529 4.869 4.340 0.001 0.000 0.264 64 L C -0.517 176.380 176.870 0.045 0.000 1.008 64 L CA -0.807 54.041 54.840 0.014 0.000 0.819 64 L CB 2.478 44.544 42.059 0.012 0.000 1.339 64 L HN -0.307 nan 8.230 nan 0.000 0.420 65 L N 1.702 122.982 121.223 0.097 0.000 2.371 65 L HA 0.707 5.047 4.340 0.001 0.000 0.262 65 L C -0.752 176.193 176.870 0.125 0.000 1.006 65 L CA -1.126 53.781 54.840 0.111 0.000 0.818 65 L CB 2.568 44.718 42.059 0.151 0.000 1.354 65 L HN 0.356 nan 8.230 nan 0.000 0.415 66 V N -0.475 119.491 119.914 0.087 0.000 2.513 66 V HA 0.648 4.769 4.120 0.001 0.000 0.299 66 V C -0.520 175.605 176.094 0.051 0.000 1.035 66 V CA -0.732 61.621 62.300 0.088 0.000 0.889 66 V CB 1.550 33.429 31.823 0.093 0.000 0.988 66 V HN 0.744 nan 8.190 nan 0.000 0.440 67 R N 4.669 125.182 120.500 0.022 0.000 2.360 67 R HA 0.742 5.083 4.340 0.001 0.000 0.318 67 R C -1.122 175.195 176.300 0.029 0.000 0.950 67 R CA -0.492 55.588 56.100 -0.034 0.000 0.837 67 R CB 1.932 32.118 30.300 -0.189 0.000 1.165 67 R HN 0.762 nan 8.270 nan 0.000 0.458 68 I N 0.791 121.395 120.570 0.058 0.000 2.493 68 I HA 0.422 4.593 4.170 0.001 0.000 0.298 68 I C 1.025 177.200 176.117 0.096 0.000 0.998 68 I CA -0.368 60.998 61.300 0.110 0.000 1.137 68 I CB 2.076 40.153 38.000 0.128 0.000 1.310 68 I HN 0.894 nan 8.210 nan 0.000 0.445 69 G N 3.443 112.320 108.800 0.129 0.000 2.141 69 G HA2 -0.213 3.748 3.960 0.001 0.000 0.242 69 G HA3 -0.213 3.748 3.960 0.001 0.000 0.242 69 G C 0.089 175.045 174.900 0.093 0.000 0.982 69 G CA -0.391 44.785 45.100 0.126 0.000 0.662 69 G HN 0.571 nan 8.290 nan 0.000 0.527 70 K N -1.159 119.333 120.400 0.153 0.000 2.098 70 K HA 0.603 4.924 4.320 0.001 0.000 0.257 70 K C 0.746 177.569 176.600 0.371 0.000 0.999 70 K CA -0.310 56.077 56.287 0.166 0.000 0.924 70 K CB 1.236 33.759 32.500 0.038 0.000 1.028 70 K HN 0.322 nan 8.250 nan 0.000 0.466 71 H N -0.264 118.913 119.070 0.178 0.000 2.027 71 H HA 0.117 4.674 4.556 0.001 0.000 0.209 71 H C 0.176 175.700 175.328 0.326 0.000 0.903 71 H CA 0.270 56.448 56.048 0.216 0.000 1.078 71 H CB 0.175 29.960 29.762 0.039 0.000 1.248 71 H HN 0.484 nan 8.280 nan 0.000 0.432 72 S N 0.798 116.548 115.700 0.084 0.000 2.558 72 S HA 0.004 4.474 4.470 0.001 0.000 0.288 72 S C 1.531 176.096 174.600 -0.058 0.000 1.318 72 S CA 0.083 58.281 58.200 -0.004 0.000 1.056 72 S CB 0.614 63.801 63.200 -0.021 0.000 0.853 72 S HN 0.551 nan 8.310 nan 0.000 0.505 73 R N 1.738 122.194 120.500 -0.072 0.000 2.055 73 R HA -0.069 4.272 4.340 0.001 0.000 0.228 73 R C 2.146 178.269 176.300 -0.295 0.000 1.143 73 R CA 2.121 58.013 56.100 -0.346 0.000 0.945 73 R CB -0.813 29.456 30.300 -0.051 0.000 0.841 73 R HN 0.868 nan 8.270 nan 0.000 0.429 74 T N -2.424 112.051 114.554 -0.130 0.000 3.037 74 T HA 0.255 4.606 4.350 0.001 0.000 0.252 74 T C 1.039 175.696 174.700 -0.071 0.000 1.073 74 T CA 0.227 62.280 62.100 -0.079 0.000 1.091 74 T CB -0.200 68.656 68.868 -0.020 0.000 0.935 74 T HN 0.287 nan 8.240 nan 0.000 0.488 75 R N 0.508 120.963 120.500 -0.075 0.000 2.490 75 R HA 0.554 4.894 4.340 0.001 0.000 0.280 75 R C -0.067 176.199 176.300 -0.057 0.000 1.077 75 R CA -0.605 55.468 56.100 -0.046 0.000 1.065 75 R CB -0.615 29.655 30.300 -0.050 0.000 1.003 75 R HN 0.560 nan 8.270 nan 0.000 0.470 76 Y N 1.088 121.320 120.300 -0.114 0.000 2.455 76 Y HA 0.601 5.152 4.550 0.001 0.000 0.398 76 Y C 0.651 176.492 175.900 -0.099 0.000 1.386 76 Y CA -0.459 57.565 58.100 -0.127 0.000 1.816 76 Y CB 0.834 39.230 38.460 -0.107 0.000 1.740 76 Y HN 0.863 nan 8.280 nan 0.000 0.612 77 R N 1.107 121.225 120.500 -0.635 0.000 2.633 77 R HA 0.202 4.543 4.340 0.001 0.000 0.255 77 R C -0.841 175.320 176.300 -0.232 0.000 1.106 77 R CA 0.211 56.060 56.100 -0.419 0.000 0.959 77 R CB 0.332 30.558 30.300 -0.124 0.000 1.259 77 R HN 0.987 nan 8.270 nan 0.000 0.453 78 N N 2.038 120.650 118.700 -0.146 0.000 2.936 78 N HA -0.248 4.493 4.740 0.001 0.000 0.236 78 N C 0.406 175.859 175.510 -0.095 0.000 0.930 78 N CA 1.449 54.452 53.050 -0.079 0.000 0.966 78 N CB -0.706 37.748 38.487 -0.055 0.000 1.090 78 N HN 0.527 nan 8.380 nan 0.000 0.592 79 I N 0.446 120.907 120.570 -0.183 0.000 3.534 79 I HA 0.009 4.179 4.170 0.001 0.000 0.251 79 I C 0.966 177.010 176.117 -0.121 0.000 1.136 79 I CA -0.093 61.075 61.300 -0.220 0.000 1.475 79 I CB 0.073 37.816 38.000 -0.429 0.000 1.526 79 I HN 0.134 nan 8.210 nan 0.000 0.454 80 E N 3.345 123.435 120.200 -0.183 0.000 2.366 80 E HA 0.230 4.580 4.350 0.001 0.000 0.266 80 E C -0.840 175.732 176.600 -0.047 0.000 1.051 80 E CA -0.412 55.923 56.400 -0.108 0.000 0.884 80 E CB 0.824 30.425 29.700 -0.165 0.000 1.006 80 E HN -0.033 nan 8.360 nan 0.000 0.417 81 K N 2.954 123.363 120.400 0.014 0.000 2.292 81 K HA 0.460 4.781 4.320 0.001 0.000 0.257 81 K C -0.524 176.101 176.600 0.042 0.000 0.940 81 K CA -0.673 55.639 56.287 0.043 0.000 0.811 81 K CB 1.690 34.227 32.500 0.061 0.000 1.120 81 K HN 0.571 nan 8.250 nan 0.000 0.428 82 I N 1.550 122.150 120.570 0.050 0.000 2.354 82 I HA 0.266 4.437 4.170 0.001 0.000 0.292 82 I C -0.084 176.052 176.117 0.031 0.000 0.989 82 I CA -0.479 60.841 61.300 0.033 0.000 1.188 82 I CB 1.737 39.756 38.000 0.032 0.000 1.342 82 I HN 0.331 nan 8.210 nan 0.000 0.457 83 S N 6.647 122.366 115.700 0.030 0.000 2.526 83 S HA 0.637 5.108 4.470 0.001 0.000 0.293 83 S C -0.357 174.253 174.600 0.017 0.000 1.092 83 S CA -0.792 57.420 58.200 0.021 0.000 0.980 83 S CB 2.125 65.340 63.200 0.025 0.000 1.048 83 S HN 0.451 nan 8.310 nan 0.000 0.483 84 M N 2.439 122.040 119.600 0.002 0.000 2.359 84 M HA 0.464 4.945 4.480 0.001 0.000 0.322 84 M C -0.837 175.449 176.300 -0.022 0.000 1.166 84 M CA -0.518 54.779 55.300 -0.005 0.000 1.067 84 M CB 0.573 33.166 32.600 -0.012 0.000 1.523 84 M HN 0.350 nan 8.290 nan 0.000 0.467 85 L N 1.319 122.526 121.223 -0.026 0.000 2.292 85 L HA 0.231 4.572 4.340 0.001 0.000 0.284 85 L C 1.160 177.988 176.870 -0.070 0.000 1.065 85 L CA -0.111 54.700 54.840 -0.049 0.000 0.806 85 L CB 0.958 42.994 42.059 -0.038 0.000 1.175 85 L HN 0.862 nan 8.230 nan 0.000 0.431 86 E N 2.384 122.524 120.200 -0.100 0.000 2.060 86 E HA -0.057 4.294 4.350 0.001 0.000 0.189 86 E C 0.076 176.601 176.600 -0.125 0.000 0.974 86 E CA 0.868 57.206 56.400 -0.102 0.000 0.808 86 E CB 0.600 30.231 29.700 -0.115 0.000 0.768 86 E HN 0.450 nan 8.360 nan 0.000 0.453 87 K N -0.050 120.251 120.400 -0.164 0.000 2.557 87 K HA 0.393 4.714 4.320 0.001 0.000 0.261 87 K C -1.809 174.608 176.600 -0.306 0.000 0.932 87 K CA -0.319 55.798 56.287 -0.283 0.000 0.829 87 K CB 1.417 33.692 32.500 -0.374 0.000 1.358 87 K HN 0.001 nan 8.250 nan 0.000 0.430 88 I N 4.307 124.655 120.570 -0.369 0.000 2.412 88 I HA 0.407 4.578 4.170 0.001 0.000 0.296 88 I C -0.934 174.955 176.117 -0.381 0.000 0.987 88 I CA -0.867 60.313 61.300 -0.200 0.000 1.180 88 I CB 1.054 38.997 38.000 -0.095 0.000 1.340 88 I HN 0.551 nan 8.210 nan 0.000 0.455 89 Y N 6.183 126.584 120.300 0.168 0.000 2.338 89 Y HA 0.493 5.044 4.550 0.001 0.000 0.333 89 Y C -0.269 175.856 175.900 0.376 0.000 0.968 89 Y CA -0.953 57.297 58.100 0.251 0.000 1.123 89 Y CB 1.431 40.054 38.460 0.272 0.000 1.165 89 Y HN 0.200 nan 8.280 nan 0.000 0.452 90 I N 3.105 123.913 120.570 0.396 0.000 2.412 90 I HA 0.138 4.309 4.170 0.001 0.000 0.296 90 I C 0.463 176.638 176.117 0.097 0.000 0.987 90 I CA -0.798 60.630 61.300 0.213 0.000 1.180 90 I CB 1.027 39.116 38.000 0.149 0.000 1.340 90 I HN 0.698 nan 8.210 nan 0.000 0.455 91 H N 8.541 127.342 119.070 -0.448 0.000 3.125 91 H HA 0.008 4.564 4.556 0.001 0.000 0.310 91 H C -1.486 173.706 175.328 -0.225 0.000 0.980 91 H CA -0.544 54.990 56.048 -0.858 0.000 1.422 91 H CB 1.153 30.376 29.762 -0.898 0.000 1.432 91 H HN 0.318 nan 8.280 nan 0.000 0.577 92 P HA -0.114 nan 4.420 nan 0.000 0.221 92 P C 0.458 177.864 177.300 0.177 0.000 1.145 92 P CA 1.328 64.465 63.100 0.062 0.000 0.795 92 P CB 0.262 31.975 31.700 0.021 0.000 0.775 93 R N -1.750 118.974 120.500 0.373 0.000 2.546 93 R HA 0.129 4.470 4.340 0.001 0.000 0.320 93 R C 0.200 176.535 176.300 0.057 0.000 1.021 93 R CA -0.713 55.482 56.100 0.158 0.000 1.088 93 R CB -0.383 29.984 30.300 0.112 0.000 1.278 93 R HN 0.126 nan 8.270 nan 0.000 0.557 94 Y N 2.379 122.686 120.300 0.011 0.000 2.802 94 Y HA -0.070 4.481 4.550 0.001 0.000 0.333 94 Y C 0.072 175.954 175.900 -0.030 0.000 1.244 94 Y CA -0.463 57.623 58.100 -0.022 0.000 1.558 94 Y CB 0.080 38.584 38.460 0.073 0.000 1.233 94 Y HN -0.081 nan 8.280 nan 0.000 0.547 95 N N 8.668 127.144 118.700 -0.374 0.000 3.083 95 N HA 0.022 4.763 4.740 0.001 0.000 0.260 95 N C -0.168 174.944 175.510 -0.663 0.000 1.163 95 N CA -0.561 52.165 53.050 -0.541 0.000 1.060 95 N CB -0.265 38.026 38.487 -0.328 0.000 1.345 95 N HN 0.818 nan 8.380 nan 0.000 0.515 96 W N 3.160 123.922 121.300 -0.896 0.000 2.785 96 W HA 0.116 4.777 4.660 0.001 0.000 0.396 96 W C 0.864 177.196 176.519 -0.312 0.000 0.946 96 W CA -0.591 56.395 57.345 -0.599 0.000 2.096 96 W CB -0.939 28.213 29.460 -0.513 0.000 0.812 96 W HN 0.507 nan 8.180 nan 0.000 0.674 97 E N 3.265 123.269 120.200 -0.327 0.000 2.358 97 E HA -0.378 3.972 4.350 0.001 0.000 0.250 97 E C 1.196 177.624 176.600 -0.286 0.000 0.987 97 E CA 3.211 59.453 56.400 -0.263 0.000 1.029 97 E CB -0.415 29.138 29.700 -0.245 0.000 0.979 97 E HN 0.419 nan 8.360 nan 0.000 0.533 98 N N -0.266 118.251 118.700 -0.305 0.000 2.238 98 N HA 0.092 4.832 4.740 0.001 0.000 0.235 98 N C 0.157 175.423 175.510 -0.405 0.000 1.209 98 N CA 0.315 53.118 53.050 -0.412 0.000 0.879 98 N CB 0.158 38.442 38.487 -0.338 0.000 1.136 98 N HN 0.481 nan 8.380 nan 0.000 0.517 99 L N -0.626 120.452 121.223 -0.241 0.000 4.001 99 L HA -0.242 4.099 4.340 0.001 0.000 0.413 99 L C -0.512 176.416 176.870 0.098 0.000 1.185 99 L CA 0.623 55.462 54.840 -0.002 0.000 0.963 99 L CB -1.936 40.135 42.059 0.020 0.000 1.976 99 L HN 0.229 nan 8.230 nan 0.000 0.939 100 D N 1.584 121.978 120.400 -0.009 0.000 2.493 100 D HA 0.162 4.803 4.640 0.001 0.000 0.240 100 D C 0.893 177.222 176.300 0.048 0.000 1.142 100 D CA 0.531 54.540 54.000 0.015 0.000 0.872 100 D CB 0.403 41.168 40.800 -0.060 0.000 1.173 100 D HN 0.214 nan 8.370 nan 0.000 0.467 101 R N 1.805 122.313 120.500 0.013 0.000 3.261 101 R HA -0.201 4.140 4.340 0.001 0.000 0.257 101 R C -0.857 175.465 176.300 0.036 0.000 1.014 101 R CA 0.412 56.451 56.100 -0.102 0.000 0.681 101 R CB -1.627 28.411 30.300 -0.438 0.000 1.155 101 R HN 0.436 nan 8.270 nan 0.000 0.424 102 D N 1.468 121.944 120.400 0.126 0.000 2.558 102 D HA 0.368 5.009 4.640 0.001 0.000 0.221 102 D C -0.269 176.041 176.300 0.017 0.000 1.143 102 D CA 0.018 54.085 54.000 0.112 0.000 1.010 102 D CB 0.174 41.145 40.800 0.285 0.000 1.068 102 D HN 0.394 nan 8.370 nan 0.000 0.511 103 I N 1.081 121.600 120.570 -0.084 0.000 2.827 103 I HA 0.696 4.867 4.170 0.001 0.000 0.298 103 I C -1.756 174.350 176.117 -0.019 0.000 1.235 103 I CA -0.604 60.700 61.300 0.006 0.000 1.021 103 I CB 1.788 39.842 38.000 0.090 0.000 1.259 103 I HN 0.279 nan 8.210 nan 0.000 0.427 104 A N 6.792 129.712 122.820 0.168 0.000 2.604 104 A HA 0.780 5.101 4.320 0.001 0.000 0.295 104 A C -2.119 175.722 177.584 0.427 0.000 1.067 104 A CA -0.505 51.717 52.037 0.310 0.000 0.683 104 A CB 1.575 20.654 19.000 0.132 0.000 1.281 104 A HN 0.604 nan 8.150 nan 0.000 0.407 105 L N 1.258 122.816 121.223 0.557 0.000 2.334 105 L HA 0.714 5.054 4.340 0.001 0.000 0.273 105 L C -0.329 176.844 176.870 0.505 0.000 1.013 105 L CA -0.321 54.826 54.840 0.511 0.000 0.816 105 L CB 1.897 44.236 42.059 0.467 0.000 1.278 105 L HN 0.746 nan 8.230 nan 0.000 0.431 106 M N 3.136 122.990 119.600 0.423 0.000 2.197 106 M HA 0.386 4.866 4.480 0.001 0.000 0.301 106 M C -0.778 175.563 176.300 0.068 0.000 0.987 106 M CA -0.482 54.957 55.300 0.232 0.000 0.921 106 M CB 2.217 34.898 32.600 0.136 0.000 1.569 106 M HN 0.364 nan 8.290 nan 0.000 0.431 107 K N 4.072 124.355 120.400 -0.194 0.000 2.227 107 K HA 0.560 4.881 4.320 0.001 0.000 0.280 107 K C -1.075 175.313 176.600 -0.353 0.000 1.041 107 K CA -0.426 55.443 56.287 -0.696 0.000 0.905 107 K CB 0.899 32.883 32.500 -0.860 0.000 1.068 107 K HN 0.713 nan 8.250 nan 0.000 0.470 108 L N 4.789 125.815 121.223 -0.329 0.000 2.417 108 L HA 0.149 4.489 4.340 0.001 0.000 0.268 108 L C 1.529 178.307 176.870 -0.153 0.000 1.158 108 L CA -0.317 54.423 54.840 -0.167 0.000 0.819 108 L CB 0.807 42.803 42.059 -0.104 0.000 1.112 108 L HN 0.713 nan 8.230 nan 0.000 0.458 109 K N 1.394 121.738 120.400 -0.094 0.000 2.032 109 K HA -0.080 4.241 4.320 0.001 0.000 0.209 109 K C 0.048 176.608 176.600 -0.066 0.000 1.048 109 K CA 1.489 57.732 56.287 -0.074 0.000 0.927 109 K CB 0.067 32.538 32.500 -0.049 0.000 0.712 109 K HN 0.523 nan 8.250 nan 0.000 0.441 110 K N 0.433 120.799 120.400 -0.057 0.000 2.385 110 K HA 0.317 4.637 4.320 0.001 0.000 0.248 110 K C -2.772 173.798 176.600 -0.051 0.000 0.955 110 K CA -2.265 53.993 56.287 -0.049 0.000 0.816 110 K CB 1.727 34.207 32.500 -0.033 0.000 1.250 110 K HN -0.165 nan 8.250 nan 0.000 0.434 111 P HA -0.015 nan 4.420 nan 0.000 0.268 111 P C -0.378 176.888 177.300 -0.057 0.000 1.204 111 P CA -0.318 62.746 63.100 -0.060 0.000 0.768 111 P CB 0.747 32.398 31.700 -0.082 0.000 0.842 112 V N 3.038 122.934 119.914 -0.029 0.000 2.649 112 V HA 0.455 4.576 4.120 0.001 0.000 0.292 112 V C 0.188 176.232 176.094 -0.084 0.000 1.055 112 V CA -0.539 61.763 62.300 0.003 0.000 1.023 112 V CB 0.827 32.710 31.823 0.100 0.000 0.992 112 V HN 0.755 nan 8.190 nan 0.000 0.480 113 A N 6.645 129.439 122.820 -0.044 0.000 2.366 113 A HA 0.617 4.938 4.320 0.001 0.000 0.272 113 A C -0.387 177.256 177.584 0.098 0.000 1.135 113 A CA -0.352 51.635 52.037 -0.082 0.000 0.804 113 A CB -0.095 18.892 19.000 -0.023 0.000 1.064 113 A HN 0.665 nan 8.150 nan 0.000 0.499 114 F N 1.641 121.620 119.950 0.048 0.000 2.444 114 F HA 0.527 5.055 4.527 0.001 0.000 0.331 114 F C 1.305 177.145 175.800 0.066 0.000 1.167 114 F CA -0.011 58.031 58.000 0.069 0.000 1.262 114 F CB 0.767 39.812 39.000 0.074 0.000 1.196 114 F HN 0.791 nan 8.300 nan 0.000 0.583 115 S N -0.760 115.101 115.700 0.268 0.000 2.694 115 S HA 0.282 4.753 4.470 0.001 0.000 0.273 115 S C -0.018 174.539 174.600 -0.071 0.000 1.180 115 S CA -0.782 57.473 58.200 0.092 0.000 0.864 115 S CB 1.069 64.340 63.200 0.118 0.000 1.198 115 S HN 0.321 nan 8.310 nan 0.000 0.499 116 D N 0.065 120.257 120.400 -0.347 0.000 2.221 116 D HA 0.015 4.656 4.640 0.001 0.000 0.204 116 D C 0.796 176.686 176.300 -0.684 0.000 0.982 116 D CA 1.666 55.282 54.000 -0.641 0.000 0.857 116 D CB -0.310 39.885 40.800 -1.008 0.000 0.934 116 D HN 0.602 nan 8.370 nan 0.000 0.475 117 Y N -0.801 119.481 120.300 -0.029 0.000 2.444 117 Y HA 0.380 4.930 4.550 0.001 0.000 0.249 117 Y C 0.637 176.516 175.900 -0.036 0.000 1.134 117 Y CA -0.254 57.812 58.100 -0.056 0.000 1.261 117 Y CB 0.758 39.194 38.460 -0.039 0.000 1.143 117 Y HN -0.190 nan 8.280 nan 0.000 0.523 118 I N 0.403 121.036 120.570 0.106 0.000 2.468 118 I HA 0.357 4.528 4.170 0.001 0.000 0.284 118 I C -1.335 174.845 176.117 0.105 0.000 1.038 118 I CA -0.509 60.873 61.300 0.137 0.000 1.083 118 I CB 1.683 39.819 38.000 0.226 0.000 1.223 118 I HN 0.043 nan 8.210 nan 0.000 0.443 119 H N 7.019 126.012 119.070 -0.128 0.000 3.123 119 H HA 0.371 4.927 4.556 0.001 0.000 0.346 119 H C -2.945 172.330 175.328 -0.087 0.000 1.138 119 H CA -0.878 54.978 56.048 -0.320 0.000 1.273 119 H CB 3.017 32.664 29.762 -0.191 0.000 1.926 119 H HN 0.201 nan 8.280 nan 0.000 0.524 120 P HA 0.115 nan 4.420 nan 0.000 0.274 120 P C -0.577 176.771 177.300 0.080 0.000 1.231 120 P CA -0.300 62.747 63.100 -0.088 0.000 0.790 120 P CB 1.683 33.249 31.700 -0.222 0.000 0.951 121 V N 2.732 122.597 119.914 -0.082 0.000 2.997 121 V HA 0.262 4.382 4.120 0.001 0.000 0.311 121 V C -0.135 175.769 176.094 -0.317 0.000 1.066 121 V CA -0.450 61.508 62.300 -0.571 0.000 1.039 121 V CB 1.292 32.483 31.823 -1.053 0.000 1.081 121 V HN 0.680 nan 8.190 nan 0.000 0.467 122 C N 4.918 123.979 119.300 -0.398 0.000 2.466 122 C HA 0.502 4.962 4.460 0.001 0.000 0.379 122 C C 0.168 175.121 174.990 -0.061 0.000 1.251 122 C CA -0.842 58.005 59.018 -0.285 0.000 2.263 122 C CB -0.001 27.313 27.740 -0.710 0.000 2.511 122 C HN 0.715 nan 8.230 nan 0.000 0.573 123 L N 4.757 126.034 121.223 0.091 0.000 2.325 123 L HA 0.405 4.745 4.340 0.001 0.000 0.279 123 L C -1.870 175.213 176.870 0.355 0.000 1.054 123 L CA -1.353 53.612 54.840 0.208 0.000 0.804 123 L CB 0.885 43.033 42.059 0.150 0.000 1.200 123 L HN 0.452 nan 8.230 nan 0.000 0.436 124 P HA 0.115 nan 4.420 nan 0.000 0.275 124 P C -1.426 175.952 177.300 0.130 0.000 1.228 124 P CA -0.465 62.716 63.100 0.135 0.000 0.786 124 P CB 0.783 32.504 31.700 0.035 0.000 0.927 125 D N -0.012 120.345 120.400 -0.070 0.000 2.432 125 D HA 0.215 4.856 4.640 0.001 0.000 0.258 125 D C 1.438 177.433 176.300 -0.509 0.000 1.146 125 D CA -0.895 53.046 54.000 -0.098 0.000 1.015 125 D CB 0.937 41.690 40.800 -0.078 0.000 1.107 125 D HN 0.238 nan 8.370 nan 0.000 0.529 126 R N -0.327 119.818 120.500 -0.593 0.000 2.105 126 R HA -0.214 4.126 4.340 0.001 0.000 0.239 126 R C 1.170 177.125 176.300 -0.576 0.000 1.135 126 R CA 1.572 57.089 56.100 -0.972 0.000 0.967 126 R CB -0.057 30.033 30.300 -0.349 0.000 0.861 126 R HN 0.527 nan 8.270 nan 0.000 0.442 127 E N -0.098 119.892 120.200 -0.349 0.000 2.107 127 E HA -0.015 4.336 4.350 0.001 0.000 0.191 127 E C 0.245 176.676 176.600 -0.282 0.000 0.982 127 E CA 0.952 57.200 56.400 -0.253 0.000 0.809 127 E CB -0.055 29.542 29.700 -0.172 0.000 0.756 127 E HN 0.137 nan 8.360 nan 0.000 0.459 128 T N 1.696 116.039 114.554 -0.350 0.000 2.793 128 T HA 0.137 4.488 4.350 0.001 0.000 0.289 128 T C 0.845 175.334 174.700 -0.352 0.000 0.956 128 T CA 0.465 62.323 62.100 -0.403 0.000 1.177 128 T CB 0.011 68.489 68.868 -0.650 0.000 0.897 128 T HN 0.217 nan 8.240 nan 0.000 0.533 129 L N 1.643 122.776 121.223 -0.149 0.000 2.614 129 L HA -0.152 4.189 4.340 0.001 0.000 0.457 129 L C 0.595 177.341 176.870 -0.206 0.000 0.720 129 L CA 0.473 55.275 54.840 -0.063 0.000 2.903 129 L CB -1.072 40.962 42.059 -0.042 0.000 0.873 129 L HN 0.531 nan 8.230 nan 0.000 0.686 130 L N 2.740 123.783 121.223 -0.301 0.000 2.391 130 L HA 0.192 4.532 4.340 0.001 0.000 0.249 130 L C 0.404 177.027 176.870 -0.411 0.000 1.308 130 L CA 0.561 55.165 54.840 -0.394 0.000 1.209 130 L CB -0.031 41.769 42.059 -0.432 0.000 1.401 130 L HN 0.198 nan 8.230 nan 0.000 0.416 131 Q N 1.290 120.774 119.800 -0.527 0.000 2.375 131 Q HA 0.583 4.924 4.340 0.001 0.000 0.271 131 Q C -0.234 175.539 176.000 -0.378 0.000 1.074 131 Q CA -0.891 54.571 55.803 -0.567 0.000 0.808 131 Q CB 2.778 30.898 28.738 -1.029 0.000 1.327 131 Q HN 0.490 nan 8.270 nan 0.000 0.441 132 A N 0.808 123.487 122.820 -0.236 0.000 2.567 132 A HA 0.376 4.697 4.320 0.001 0.000 0.240 132 A C 1.225 178.793 177.584 -0.028 0.000 1.053 132 A CA 1.312 53.275 52.037 -0.123 0.000 0.755 132 A CB -0.632 18.308 19.000 -0.100 0.000 0.978 132 A HN 1.069 nan 8.150 nan 0.000 0.507 133 G N 0.926 109.744 108.800 0.030 0.000 2.358 133 G HA2 -0.234 3.726 3.960 0.001 0.000 0.224 133 G HA3 -0.234 3.726 3.960 0.001 0.000 0.224 133 G C 0.158 175.178 174.900 0.199 0.000 1.073 133 G CA 0.296 45.463 45.100 0.112 0.000 0.635 133 G HN 0.830 nan 8.290 nan 0.000 0.509 134 Y N 2.179 122.445 120.300 -0.058 0.000 2.511 134 Y HA 0.519 5.070 4.550 0.001 0.000 0.332 134 Y C 1.176 177.055 175.900 -0.035 0.000 1.177 134 Y CA -0.263 57.804 58.100 -0.055 0.000 1.422 134 Y CB 0.559 38.973 38.460 -0.077 0.000 1.271 134 Y HN 0.155 nan 8.280 nan 0.000 0.550 135 K N 1.806 122.248 120.400 0.070 0.000 2.156 135 K HA 0.613 4.934 4.320 0.001 0.000 0.271 135 K C 0.360 176.938 176.600 -0.037 0.000 0.995 135 K CA -0.492 55.807 56.287 0.020 0.000 0.890 135 K CB 1.427 33.919 32.500 -0.013 0.000 1.073 135 K HN 0.875 nan 8.250 nan 0.000 0.454 136 G N 1.286 109.982 108.800 -0.173 0.000 2.887 136 G HA2 0.517 4.478 3.960 0.001 0.000 0.277 136 G HA3 0.517 4.478 3.960 0.001 0.000 0.277 136 G C -1.266 173.268 174.900 -0.610 0.000 1.346 136 G CA -0.576 44.112 45.100 -0.686 0.000 1.058 136 G HN 0.522 nan 8.290 nan 0.000 0.535 137 R N -0.811 119.313 120.500 -0.626 0.000 2.575 137 R HA 0.593 4.934 4.340 0.001 0.000 0.293 137 R C -1.716 174.447 176.300 -0.228 0.000 0.983 137 R CA -0.423 55.523 56.100 -0.257 0.000 0.887 137 R CB 2.121 32.405 30.300 -0.026 0.000 1.184 137 R HN 0.329 nan 8.270 nan 0.000 0.445 138 V N 3.179 123.049 119.914 -0.074 0.000 2.555 138 V HA 0.542 4.663 4.120 0.001 0.000 0.302 138 V C -0.298 175.811 176.094 0.025 0.000 1.038 138 V CA -0.640 61.697 62.300 0.062 0.000 0.887 138 V CB 1.942 33.892 31.823 0.212 0.000 0.991 138 V HN 0.987 nan 8.190 nan 0.000 0.434 139 T N 0.561 115.123 114.554 0.014 0.000 2.900 139 T HA 0.957 5.307 4.350 0.001 0.000 0.295 139 T C -0.181 174.442 174.700 -0.129 0.000 1.044 139 T CA -0.362 61.679 62.100 -0.098 0.000 0.995 139 T CB 2.120 70.894 68.868 -0.157 0.000 1.072 139 T HN 1.406 nan 8.240 nan 0.000 0.473 140 G N -0.057 108.582 108.800 -0.268 0.000 2.328 140 G HA2 0.417 4.378 3.960 0.001 0.000 0.295 140 G HA3 0.417 4.378 3.960 0.001 0.000 0.295 140 G C -1.301 173.424 174.900 -0.293 0.000 1.413 140 G CA -0.864 44.086 45.100 -0.250 0.000 0.817 140 G HN 0.667 nan 8.290 nan 0.000 0.546 141 W N 1.089 122.415 121.300 0.044 0.000 2.966 141 W HA 0.385 5.045 4.660 0.001 0.000 0.406 141 W C 1.051 177.594 176.519 0.041 0.000 1.027 141 W CA -0.196 57.166 57.345 0.028 0.000 1.930 141 W CB 0.915 30.391 29.460 0.026 0.000 1.144 141 W HN 0.815 nan 8.180 nan 0.000 0.626 142 G N 1.253 110.183 108.800 0.217 0.000 2.653 142 G HA2 0.041 4.002 3.960 0.001 0.000 0.265 142 G HA3 0.041 4.002 3.960 0.001 0.000 0.265 142 G C 0.117 175.089 174.900 0.119 0.000 1.237 142 G CA -0.582 44.614 45.100 0.160 0.000 0.946 142 G HN 0.102 nan 8.290 nan 0.000 0.522 143 N N -0.920 117.839 118.700 0.097 0.000 2.416 143 N HA 0.038 4.779 4.740 0.001 0.000 0.246 143 N C 1.236 176.784 175.510 0.065 0.000 1.260 143 N CA -0.355 52.741 53.050 0.076 0.000 0.897 143 N CB 1.082 39.607 38.487 0.065 0.000 1.110 143 N HN 0.299 nan 8.380 nan 0.000 0.439 144 L N 0.617 121.873 121.223 0.054 0.000 2.509 144 L HA 0.130 4.470 4.340 0.001 0.000 0.222 144 L C 0.431 177.326 176.870 0.040 0.000 1.123 144 L CA 0.879 55.746 54.840 0.045 0.000 0.856 144 L CB -0.143 41.939 42.059 0.039 0.000 0.985 144 L HN 0.467 nan 8.230 nan 0.000 0.456 145 K N -0.341 120.083 120.400 0.041 0.000 2.546 145 K HA 0.235 4.556 4.320 0.001 0.000 0.264 145 K C -0.621 176.001 176.600 0.037 0.000 0.937 145 K CA -0.662 55.647 56.287 0.035 0.000 0.833 145 K CB 2.749 35.267 32.500 0.029 0.000 1.378 145 K HN -0.144 nan 8.250 nan 0.000 0.432 151 Q N 1.463 121.292 119.800 0.048 0.000 2.353 151 Q HA 0.524 4.865 4.340 0.001 0.000 0.268 151 Q C -2.702 173.337 176.000 0.064 0.000 1.045 151 Q CA -1.855 53.986 55.803 0.063 0.000 0.811 151 Q CB 3.061 31.837 28.738 0.064 0.000 1.305 151 Q HN 0.256 nan 8.270 nan 0.000 0.447 152 P HA 0.046 nan 4.420 nan 0.000 0.277 152 P C 0.102 177.449 177.300 0.078 0.000 1.240 152 P CA -0.174 62.970 63.100 0.072 0.000 0.798 152 P CB 1.615 33.361 31.700 0.077 0.000 0.979 153 S N 1.070 116.796 115.700 0.045 0.000 2.371 153 S HA 0.022 4.493 4.470 0.001 0.000 0.224 153 S C 0.907 175.519 174.600 0.020 0.000 1.029 153 S CA 1.003 59.221 58.200 0.030 0.000 0.978 153 S CB -0.426 62.783 63.200 0.014 0.000 0.833 153 S HN 0.463 nan 8.310 nan 0.000 0.466 154 V N -0.755 119.143 119.914 -0.026 0.000 3.126 154 V HA 0.678 4.799 4.120 0.001 0.000 0.314 154 V C -0.237 175.780 176.094 -0.128 0.000 1.138 154 V CA -1.484 60.717 62.300 -0.164 0.000 1.034 154 V CB 1.118 32.624 31.823 -0.528 0.000 1.075 154 V HN 0.259 nan 8.190 nan 0.000 0.442 155 L N 2.723 123.783 121.223 -0.271 0.000 2.615 155 L HA 0.197 4.538 4.340 0.001 0.000 0.284 155 L C 0.274 176.938 176.870 -0.344 0.000 1.237 155 L CA 1.291 55.761 54.840 -0.617 0.000 0.905 155 L CB -0.149 41.508 42.059 -0.670 0.000 1.149 155 L HN 0.842 nan 8.230 nan 0.000 0.499 156 Q N 3.762 123.372 119.800 -0.318 0.000 2.248 156 Q HA 0.620 4.960 4.340 0.001 0.000 0.263 156 Q C -1.081 174.828 176.000 -0.152 0.000 1.007 156 Q CA -0.587 55.119 55.803 -0.161 0.000 0.877 156 Q CB 2.321 31.005 28.738 -0.089 0.000 1.315 156 Q HN 0.557 nan 8.270 nan 0.000 0.454 157 V N 0.895 120.760 119.914 -0.082 0.000 2.760 157 V HA 0.730 4.851 4.120 0.001 0.000 0.309 157 V C -1.564 174.524 176.094 -0.010 0.000 1.077 157 V CA -0.649 61.615 62.300 -0.061 0.000 0.910 157 V CB 2.254 34.034 31.823 -0.071 0.000 1.008 157 V HN 0.524 nan 8.190 nan 0.000 0.424 158 V N 6.363 126.284 119.914 0.011 0.000 2.932 158 V HA 0.659 4.780 4.120 0.001 0.000 0.307 158 V C -1.170 174.949 176.094 0.042 0.000 1.147 158 V CA -0.693 61.637 62.300 0.050 0.000 0.951 158 V CB 2.658 34.531 31.823 0.084 0.000 1.031 158 V HN 0.985 nan 8.190 nan 0.000 0.426 159 N N 5.943 124.682 118.700 0.064 0.000 2.438 159 N HA 0.698 5.439 4.740 0.001 0.000 0.282 159 N C -1.159 174.382 175.510 0.053 0.000 1.037 159 N CA -0.168 52.902 53.050 0.034 0.000 0.942 159 N CB 1.901 40.421 38.487 0.054 0.000 1.136 159 N HN 0.587 nan 8.380 nan 0.000 0.481 160 L N 2.492 123.695 121.223 -0.033 0.000 2.431 160 L HA 0.506 4.847 4.340 0.001 0.000 0.266 160 L C -2.441 174.370 176.870 -0.098 0.000 0.978 160 L CA -1.897 52.870 54.840 -0.120 0.000 0.822 160 L CB 3.187 45.262 42.059 0.026 0.000 1.310 160 L HN 0.263 nan 8.230 nan 0.000 0.409 161 P HA 0.245 nan 4.420 nan 0.000 0.280 161 P C -0.365 176.918 177.300 -0.028 0.000 1.244 161 P CA -0.242 62.792 63.100 -0.108 0.000 0.784 161 P CB 1.102 32.695 31.700 -0.178 0.000 0.913 162 I N 2.185 122.774 120.570 0.031 0.000 2.752 162 I HA 0.043 4.214 4.170 0.001 0.000 0.287 162 I C 0.644 176.704 176.117 -0.094 0.000 1.188 162 I CA 0.115 61.390 61.300 -0.043 0.000 1.427 162 I CB 0.421 38.346 38.000 -0.125 0.000 1.365 162 I HN 0.071 nan 8.210 nan 0.000 0.585 163 V N 5.209 125.036 119.914 -0.146 0.000 2.581 163 V HA 0.197 4.317 4.120 0.001 0.000 0.303 163 V C -0.175 175.803 176.094 -0.193 0.000 1.041 163 V CA -0.895 61.271 62.300 -0.222 0.000 0.907 163 V CB 1.850 33.405 31.823 -0.446 0.000 0.994 163 V HN 0.645 nan 8.190 nan 0.000 0.442 164 E N 2.628 122.727 120.200 -0.167 0.000 2.502 164 E HA 0.029 4.380 4.350 0.001 0.000 0.261 164 E C 1.128 177.661 176.600 -0.111 0.000 0.974 164 E CA 0.286 56.616 56.400 -0.117 0.000 0.936 164 E CB 0.295 29.941 29.700 -0.090 0.000 0.926 164 E HN 0.401 nan 8.360 nan 0.000 0.459 165 R N 3.761 124.225 120.500 -0.060 0.000 2.091 165 R HA -0.136 4.205 4.340 0.001 0.000 0.238 165 R C -0.786 175.513 176.300 -0.003 0.000 1.136 165 R CA 1.444 57.533 56.100 -0.017 0.000 0.959 165 R CB -1.198 29.113 30.300 0.019 0.000 0.856 165 R HN 0.479 nan 8.270 nan 0.000 0.437 166 P HA -0.102 nan 4.420 nan 0.000 0.217 166 P C 1.372 178.673 177.300 0.002 0.000 1.150 166 P CA 1.003 64.107 63.100 0.007 0.000 0.832 166 P CB 0.067 31.767 31.700 0.001 0.000 0.787 167 V N -0.780 119.106 119.914 -0.048 0.000 2.358 167 V HA -0.253 3.867 4.120 0.001 0.000 0.246 167 V C 2.512 178.547 176.094 -0.098 0.000 1.047 167 V CA 1.829 64.080 62.300 -0.082 0.000 1.035 167 V CB -1.481 30.241 31.823 -0.168 0.000 0.658 167 V HN 0.204 nan 8.190 nan 0.000 0.452 168 c N 0.002 118.517 118.600 -0.141 0.000 2.413 168 c HA -0.197 4.374 4.570 0.001 0.000 0.276 168 c C 2.774 177.012 174.090 0.246 0.000 1.236 168 c CA 1.184 57.494 56.329 -0.032 0.000 1.735 168 c CB -1.009 41.454 42.510 -0.078 0.000 2.031 168 c HN 0.531 nan 8.230 nan 0.000 0.474 169 K N 0.413 120.918 120.400 0.176 0.000 2.097 169 K HA -0.135 4.186 4.320 0.001 0.000 0.206 169 K C 1.256 177.945 176.600 0.147 0.000 1.049 169 K CA 1.468 57.859 56.287 0.173 0.000 0.933 169 K CB -0.248 32.319 32.500 0.113 0.000 0.717 169 K HN 0.448 nan 8.250 nan 0.000 0.442 170 D N -0.207 120.266 120.400 0.120 0.000 2.363 170 D HA -0.050 4.591 4.640 0.001 0.000 0.226 170 D C 1.501 177.889 176.300 0.146 0.000 1.020 170 D CA 0.634 54.699 54.000 0.109 0.000 0.892 170 D CB 0.225 41.074 40.800 0.081 0.000 0.900 170 D HN 0.171 nan 8.370 nan 0.000 0.531 171 S N -1.747 114.081 115.700 0.212 0.000 2.524 171 S HA 0.073 4.543 4.470 0.001 0.000 0.216 171 S C 0.925 175.662 174.600 0.229 0.000 0.987 171 S CA -0.131 58.229 58.200 0.266 0.000 0.909 171 S CB 0.619 64.091 63.200 0.453 0.000 0.781 171 S HN 0.058 nan 8.310 nan 0.000 0.521 172 T N 0.103 114.779 114.554 0.203 0.000 2.868 172 T HA 0.485 4.836 4.350 0.001 0.000 0.306 172 T C -0.107 174.652 174.700 0.098 0.000 1.224 172 T CA -0.813 61.385 62.100 0.164 0.000 1.012 172 T CB 1.633 70.626 68.868 0.209 0.000 1.221 172 T HN 0.139 nan 8.240 nan 0.000 0.499 173 R N 1.303 121.838 120.500 0.059 0.000 2.276 173 R HA 0.256 4.596 4.340 0.001 0.000 0.196 173 R C 0.599 176.888 176.300 -0.019 0.000 0.961 173 R CA -0.059 56.052 56.100 0.018 0.000 1.024 173 R CB 0.075 30.377 30.300 0.003 0.000 0.940 173 R HN 0.452 nan 8.270 nan 0.000 0.480 174 I N 2.036 122.585 120.570 -0.035 0.000 2.692 174 I HA -0.002 4.169 4.170 0.001 0.000 0.284 174 I C 0.871 176.945 176.117 -0.072 0.000 1.159 174 I CA -0.098 61.127 61.300 -0.126 0.000 1.423 174 I CB 0.272 38.096 38.000 -0.293 0.000 1.380 174 I HN 0.034 nan 8.210 nan 0.000 0.580 175 R N 6.005 126.446 120.500 -0.097 0.000 2.296 175 R HA 0.238 4.579 4.340 0.001 0.000 0.323 175 R C -0.757 175.531 176.300 -0.020 0.000 1.067 175 R CA -0.529 55.541 56.100 -0.049 0.000 0.946 175 R CB 0.338 30.599 30.300 -0.064 0.000 0.991 175 R HN 0.360 nan 8.270 nan 0.000 0.448 176 I N 4.627 125.226 120.570 0.048 0.000 2.365 176 I HA 0.132 4.302 4.170 0.001 0.000 0.291 176 I C 1.012 177.193 176.117 0.108 0.000 1.004 176 I CA -0.137 61.238 61.300 0.125 0.000 1.311 176 I CB 1.111 39.242 38.000 0.218 0.000 1.401 176 I HN 0.688 nan 8.210 nan 0.000 0.491 177 T N 0.547 115.174 114.554 0.122 0.000 2.948 177 T HA 0.350 4.700 4.350 0.001 0.000 0.285 177 T C 0.618 175.388 174.700 0.116 0.000 1.019 177 T CA -0.661 61.490 62.100 0.085 0.000 1.013 177 T CB 1.651 70.548 68.868 0.048 0.000 1.117 177 T HN 0.424 nan 8.240 nan 0.000 0.533 178 D N 0.497 120.941 120.400 0.073 0.000 2.351 178 D HA -0.034 4.606 4.640 0.001 0.000 0.216 178 D C 1.026 177.366 176.300 0.066 0.000 0.968 178 D CA 0.607 54.647 54.000 0.067 0.000 0.899 178 D CB -0.145 40.660 40.800 0.008 0.000 0.907 178 D HN 0.480 nan 8.370 nan 0.000 0.514 179 N N -0.060 118.688 118.700 0.080 0.000 2.314 179 N HA 0.075 4.816 4.740 0.001 0.000 0.200 179 N C 0.154 175.809 175.510 0.240 0.000 1.135 179 N CA 0.221 53.338 53.050 0.112 0.000 0.835 179 N CB 0.535 39.044 38.487 0.037 0.000 0.989 179 N HN 0.278 nan 8.380 nan 0.000 0.478 180 M N 0.249 120.017 119.600 0.280 0.000 2.518 180 M HA 0.452 4.933 4.480 0.001 0.000 0.300 180 M C -1.091 175.406 176.300 0.327 0.000 1.175 180 M CA -1.042 54.426 55.300 0.279 0.000 0.890 180 M CB 2.463 35.273 32.600 0.350 0.000 1.710 180 M HN -0.068 nan 8.290 nan 0.000 0.453 181 F N 0.217 120.234 119.950 0.112 0.000 2.620 181 F HA 0.927 5.454 4.527 0.001 0.000 0.320 181 F C -0.852 174.807 175.800 -0.235 0.000 1.069 181 F CA -1.377 56.586 58.000 -0.062 0.000 0.953 181 F CB 0.939 39.837 39.000 -0.170 0.000 1.322 181 F HN 0.813 nan 8.300 nan 0.000 0.479 182 c N 1.765 120.174 118.600 -0.318 0.000 2.667 182 c HA 1.018 5.589 4.570 0.001 0.000 0.323 182 c C -0.595 173.352 174.090 -0.239 0.000 1.214 182 c CA -0.081 55.862 56.329 -0.643 0.000 1.721 182 c CB 0.699 42.400 42.510 -1.348 0.000 2.275 182 c HN 1.539 nan 8.230 nan 0.000 0.491 183 A N 1.837 124.585 122.820 -0.121 0.000 2.488 183 A HA 0.708 5.028 4.320 0.001 0.000 0.298 183 A C -1.546 176.126 177.584 0.145 0.000 1.044 183 A CA -0.415 51.620 52.037 -0.003 0.000 0.693 183 A CB 0.599 19.558 19.000 -0.068 0.000 1.272 183 A HN 0.898 nan 8.150 nan 0.000 0.402 184 Y N 1.373 121.781 120.300 0.180 0.000 2.336 184 Y HA 0.259 4.810 4.550 0.001 0.000 0.331 184 Y C 1.581 177.590 175.900 0.182 0.000 1.211 184 Y CA 0.188 58.381 58.100 0.155 0.000 1.346 184 Y CB 1.149 39.658 38.460 0.083 0.000 1.271 184 Y HN 0.734 nan 8.280 nan 0.000 0.538 185 K N 1.410 122.029 120.400 0.364 0.000 2.418 185 K HA 0.010 4.330 4.320 0.001 0.000 0.195 185 K C 0.046 176.743 176.600 0.163 0.000 1.035 185 K CA 0.164 56.618 56.287 0.280 0.000 1.003 185 K CB -0.018 32.631 32.500 0.248 0.000 0.793 185 K HN 0.623 nan 8.250 nan 0.000 0.494 186 K N 1.326 121.524 120.400 -0.337 0.000 2.309 186 K HA -0.256 4.065 4.320 0.001 0.000 0.278 186 K C -0.063 176.272 176.600 -0.442 0.000 1.430 186 K CA 1.140 57.102 56.287 -0.542 0.000 1.240 186 K CB -0.134 31.738 32.500 -1.047 0.000 0.662 186 K HN 0.227 nan 8.250 nan 0.000 0.388 187 R N -0.451 119.926 120.500 -0.206 0.000 3.018 187 R HA 0.774 5.115 4.340 0.001 0.000 0.243 187 R C -0.283 176.143 176.300 0.209 0.000 1.315 187 R CA -0.704 55.431 56.100 0.058 0.000 1.039 187 R CB 2.104 32.417 30.300 0.022 0.000 1.315 187 R HN 0.854 nan 8.270 nan 0.000 0.492 188 G N 0.793 109.707 108.800 0.189 0.000 2.351 188 G HA2 0.255 4.216 3.960 0.001 0.000 0.472 188 G HA3 0.255 4.216 3.960 0.001 0.000 0.472 188 G C -2.054 172.939 174.900 0.155 0.000 1.570 188 G CA -0.691 44.517 45.100 0.179 0.000 0.921 188 G HN 0.531 nan 8.290 nan 0.000 0.674 189 D N -0.481 119.994 120.400 0.125 0.000 2.694 189 D HA 0.738 5.379 4.640 0.001 0.000 0.260 189 D C 0.380 176.751 176.300 0.118 0.000 1.250 189 D CA 0.630 54.704 54.000 0.122 0.000 0.763 189 D CB 1.767 42.613 40.800 0.078 0.000 1.311 189 D HN 1.138 nan 8.370 nan 0.000 0.420 190 A N 0.200 123.098 122.820 0.129 0.000 2.296 190 A HA 0.651 4.971 4.320 0.001 0.000 0.264 190 A C 0.127 177.755 177.584 0.072 0.000 1.097 190 A CA -0.104 51.995 52.037 0.103 0.000 0.811 190 A CB 0.518 19.578 19.000 0.101 0.000 1.072 190 A HN 0.650 nan 8.150 nan 0.000 0.495 191 c N -0.981 117.665 118.600 0.076 0.000 3.292 191 c HA 0.595 5.165 4.570 0.001 0.000 0.369 191 c C -0.332 173.810 174.090 0.087 0.000 1.664 191 c CA -0.418 55.955 56.329 0.072 0.000 1.204 191 c CB 1.094 43.644 42.510 0.066 0.000 1.978 191 c HN 1.068 nan 8.230 nan 0.000 0.435 192 E N 0.347 120.597 120.200 0.083 0.000 2.585 192 E HA 0.383 4.733 4.350 0.001 0.000 0.252 192 E C 0.910 177.575 176.600 0.109 0.000 0.981 192 E CA 1.986 58.442 56.400 0.092 0.000 0.943 192 E CB -0.279 29.466 29.700 0.075 0.000 0.923 192 E HN 1.487 nan 8.360 nan 0.000 0.486 193 G N 4.574 113.451 108.800 0.129 0.000 2.213 193 G HA2 -0.239 3.722 3.960 0.001 0.000 0.226 193 G HA3 -0.239 3.722 3.960 0.001 0.000 0.226 193 G C 0.757 175.765 174.900 0.180 0.000 0.992 193 G CA 0.215 45.405 45.100 0.150 0.000 0.632 193 G HN 0.592 nan 8.290 nan 0.000 0.511 194 D N 0.982 121.477 120.400 0.158 0.000 2.323 194 D HA 0.129 4.769 4.640 0.001 0.000 0.209 194 D C 1.923 178.319 176.300 0.160 0.000 0.973 194 D CA 1.048 55.140 54.000 0.154 0.000 0.874 194 D CB 0.153 41.028 40.800 0.124 0.000 0.930 194 D HN 0.698 nan 8.370 nan 0.000 0.521 195 S N -0.824 114.978 115.700 0.171 0.000 2.568 195 S HA 0.348 4.818 4.470 0.001 0.000 0.282 195 S C 1.432 176.112 174.600 0.134 0.000 1.338 195 S CA 0.420 58.736 58.200 0.193 0.000 1.045 195 S CB 1.601 65.018 63.200 0.362 0.000 0.873 195 S HN 0.351 nan 8.310 nan 0.000 0.516 196 G N 1.946 110.813 108.800 0.111 0.000 2.241 196 G HA2 -0.130 3.831 3.960 0.001 0.000 0.244 196 G HA3 -0.130 3.831 3.960 0.001 0.000 0.244 196 G C 0.607 175.598 174.900 0.152 0.000 0.998 196 G CA 0.135 45.283 45.100 0.080 0.000 0.621 196 G HN 1.448 nan 8.290 nan 0.000 0.519 197 G N 0.715 109.622 108.800 0.179 0.000 2.621 197 G HA2 0.615 4.576 3.960 0.001 0.000 0.271 197 G HA3 0.615 4.576 3.960 0.001 0.000 0.271 197 G C -2.244 172.800 174.900 0.240 0.000 1.236 197 G CA -0.295 44.926 45.100 0.202 0.000 0.958 197 G HN 0.361 nan 8.290 nan 0.000 0.512 198 P HA 0.304 nan 4.420 nan 0.000 0.292 198 P C -1.415 176.074 177.300 0.315 0.000 1.283 198 P CA -0.601 62.663 63.100 0.273 0.000 0.835 198 P CB 1.468 33.307 31.700 0.232 0.000 1.017 199 F N 4.933 125.001 119.950 0.198 0.000 2.361 199 F HA 0.394 4.921 4.527 0.001 0.000 0.364 199 F C -0.339 175.542 175.800 0.134 0.000 1.120 199 F CA -0.471 57.600 58.000 0.118 0.000 1.102 199 F CB 0.634 39.633 39.000 -0.001 0.000 1.183 199 F HN 0.168 nan 8.300 nan 0.000 0.476 200 V N 4.424 124.297 119.914 -0.069 0.000 2.919 200 V HA 0.715 4.836 4.120 0.001 0.000 0.316 200 V C -0.670 175.458 176.094 0.057 0.000 1.077 200 V CA -0.992 61.364 62.300 0.094 0.000 0.977 200 V CB 2.099 34.034 31.823 0.188 0.000 1.039 200 V HN 0.804 nan 8.190 nan 0.000 0.441 201 M N 2.264 121.974 119.600 0.183 0.000 2.501 201 M HA 0.545 5.026 4.480 0.001 0.000 0.293 201 M C -0.919 175.331 176.300 -0.084 0.000 1.192 201 M CA -0.588 54.748 55.300 0.058 0.000 0.886 201 M CB 2.775 35.388 32.600 0.022 0.000 1.710 201 M HN 0.778 nan 8.290 nan 0.000 0.457 202 K N 1.295 121.388 120.400 -0.512 0.000 2.281 202 K HA 0.357 4.678 4.320 0.001 0.000 0.272 202 K C 0.263 176.629 176.600 -0.389 0.000 1.048 202 K CA -0.159 55.604 56.287 -0.875 0.000 0.898 202 K CB 1.471 33.016 32.500 -1.592 0.000 1.128 202 K HN 0.769 nan 8.250 nan 0.000 0.460 203 S N 3.959 119.555 115.700 -0.173 0.000 2.159 203 S HA -0.171 4.299 4.470 0.001 0.000 0.163 203 S C 0.840 175.361 174.600 -0.131 0.000 1.394 203 S CA 1.472 59.622 58.200 -0.084 0.000 2.434 203 S CB -0.273 62.961 63.200 0.056 0.000 0.341 203 S HN 1.017 nan 8.310 nan 0.000 0.348 204 N N 1.159 119.855 118.700 -0.006 0.000 2.300 204 N HA -0.327 4.413 4.740 0.001 0.000 0.235 204 N C -0.129 175.378 175.510 -0.006 0.000 1.305 204 N CA 1.805 54.862 53.050 0.011 0.000 0.781 204 N CB -2.690 35.828 38.487 0.053 0.000 1.217 204 N HN 0.723 nan 8.380 nan 0.000 0.603 205 N N -2.425 116.247 118.700 -0.048 0.000 2.714 205 N HA -0.238 4.503 4.740 0.001 0.000 0.250 205 N C -0.812 174.626 175.510 -0.120 0.000 1.117 205 N CA 1.352 54.341 53.050 -0.102 0.000 0.719 205 N CB -0.819 37.627 38.487 -0.068 0.000 1.081 205 N HN 0.639 nan 8.380 nan 0.000 0.557 206 R N -0.681 119.758 120.500 -0.103 0.000 2.604 206 R HA 0.382 4.723 4.340 0.001 0.000 0.287 206 R C -0.590 175.542 176.300 -0.280 0.000 0.970 206 R CA -0.638 55.370 56.100 -0.154 0.000 0.946 206 R CB 0.734 30.902 30.300 -0.220 0.000 1.127 206 R HN 0.140 nan 8.270 nan 0.000 0.473 207 W N 2.376 123.531 121.300 -0.241 0.000 2.311 207 W HA 0.227 4.887 4.660 0.001 0.000 0.310 207 W C -0.450 175.714 176.519 -0.593 0.000 1.274 207 W CA 0.073 57.238 57.345 -0.301 0.000 1.215 207 W CB 0.352 29.630 29.460 -0.304 0.000 1.227 207 W HN 0.402 nan 8.180 nan 0.000 0.523 208 Y N 1.443 121.734 120.300 -0.016 0.000 2.393 208 Y HA 0.207 4.757 4.550 0.001 0.000 0.341 208 Y C 0.287 176.172 175.900 -0.025 0.000 0.988 208 Y CA -1.308 56.761 58.100 -0.053 0.000 1.078 208 Y CB 1.683 40.123 38.460 -0.035 0.000 1.203 208 Y HN 0.313 nan 8.280 nan 0.000 0.453 209 Q N 3.520 123.375 119.800 0.092 0.000 2.361 209 Q HA 0.168 4.509 4.340 0.001 0.000 0.250 209 Q C 0.124 176.263 176.000 0.232 0.000 1.023 209 Q CA -0.301 55.578 55.803 0.127 0.000 0.915 209 Q CB 0.553 29.333 28.738 0.071 0.000 1.238 209 Q HN 0.761 nan 8.270 nan 0.000 0.451 210 M N 1.814 121.590 119.600 0.293 0.000 2.394 210 M HA 0.250 4.731 4.480 0.001 0.000 0.266 210 M C 0.780 177.303 176.300 0.373 0.000 1.098 210 M CA 0.578 56.036 55.300 0.263 0.000 1.149 210 M CB -0.062 32.651 32.600 0.188 0.000 1.369 210 M HN 0.547 nan 8.290 nan 0.000 0.450 211 G N 0.194 109.295 108.800 0.501 0.000 2.642 211 G HA2 0.732 4.693 3.960 0.001 0.000 0.293 211 G HA3 0.732 4.693 3.960 0.001 0.000 0.293 211 G C -1.364 173.774 174.900 0.396 0.000 1.341 211 G CA -0.570 44.814 45.100 0.474 0.000 0.916 211 G HN 0.134 nan 8.290 nan 0.000 0.474 212 I N 0.672 121.434 120.570 0.319 0.000 2.465 212 I HA 0.239 4.409 4.170 0.001 0.000 0.291 212 I C 0.014 176.277 176.117 0.243 0.000 1.014 212 I CA -1.057 60.413 61.300 0.284 0.000 1.093 212 I CB 2.353 40.480 38.000 0.211 0.000 1.267 212 I HN 0.104 nan 8.210 nan 0.000 0.431 213 V N 5.269 125.329 119.914 0.244 0.000 2.452 213 V HA -0.054 4.067 4.120 0.001 0.000 0.286 213 V C 0.921 177.026 176.094 0.018 0.000 0.995 213 V CA 0.776 63.074 62.300 -0.003 0.000 1.116 213 V CB 0.543 32.432 31.823 0.110 0.000 0.954 213 V HN 0.984 nan 8.190 nan 0.000 0.473 214 S N 5.481 121.112 115.700 -0.114 0.000 2.877 214 S HA 0.314 4.784 4.470 0.001 0.000 0.230 214 S C 0.025 174.751 174.600 0.211 0.000 0.999 214 S CA 0.002 58.304 58.200 0.170 0.000 0.866 214 S CB 0.537 63.850 63.200 0.188 0.000 0.819 214 S HN 0.871 nan 8.310 nan 0.000 0.607 215 W N -0.147 121.090 121.300 -0.105 0.000 3.066 215 W HA 0.652 5.312 4.660 0.001 0.000 0.330 215 W C -0.652 175.851 176.519 -0.027 0.000 1.253 215 W CA -0.693 56.589 57.345 -0.104 0.000 1.187 215 W CB 0.368 29.742 29.460 -0.144 0.000 1.434 215 W HN 0.446 nan 8.180 nan 0.000 0.572 216 G N 0.413 109.338 108.800 0.210 0.000 2.660 216 G HA2 0.560 4.520 3.960 0.001 0.000 0.290 216 G HA3 0.560 4.520 3.960 0.001 0.000 0.290 216 G C -1.928 173.126 174.900 0.256 0.000 1.432 216 G CA -0.808 44.369 45.100 0.129 0.000 0.807 216 G HN 0.488 nan 8.290 nan 0.000 0.485 220 c N 0.700 119.321 118.600 0.035 0.000 3.114 220 c HA 0.804 5.374 4.570 0.001 0.000 0.215 220 c C 0.252 174.357 174.090 0.023 0.000 1.759 220 c CA -0.576 55.773 56.329 0.033 0.000 1.455 220 c CB -1.569 40.967 42.510 0.042 0.000 2.528 220 c HN 0.587 nan 8.230 nan 0.000 0.511 221 R N 0.317 120.800 120.500 -0.029 0.000 3.513 221 R HA 0.125 4.466 4.340 0.001 0.000 0.243 221 R C -2.128 174.124 176.300 -0.079 0.000 1.033 221 R CA -0.665 55.413 56.100 -0.036 0.000 1.083 221 R CB 0.816 31.104 30.300 -0.021 0.000 1.246 221 R HN 0.198 nan 8.270 nan 0.000 0.526 222 D N 0.641 121.009 120.400 -0.053 0.000 2.493 222 D HA 0.221 4.861 4.640 0.001 0.000 0.240 222 D C 1.393 177.642 176.300 -0.086 0.000 1.142 222 D CA 2.194 56.156 54.000 -0.063 0.000 0.872 222 D CB 0.820 41.608 40.800 -0.020 0.000 1.173 222 D HN 0.760 nan 8.370 nan 0.000 0.467 223 G N 1.727 110.441 108.800 -0.143 0.000 2.179 223 G HA2 -0.256 3.705 3.960 0.001 0.000 0.260 223 G HA3 -0.256 3.705 3.960 0.001 0.000 0.260 223 G C 0.389 175.185 174.900 -0.173 0.000 0.977 223 G CA 0.193 45.238 45.100 -0.090 0.000 0.641 223 G HN 0.443 nan 8.290 nan 0.000 0.533 224 K N -0.787 119.386 120.400 -0.378 0.000 2.295 224 K HA 0.749 5.070 4.320 0.001 0.000 0.239 224 K C -1.051 175.107 176.600 -0.736 0.000 0.991 224 K CA -0.671 55.434 56.287 -0.303 0.000 0.845 224 K CB 1.817 34.273 32.500 -0.074 0.000 1.197 224 K HN 0.164 nan 8.250 nan 0.000 0.441 225 Y N -1.472 118.842 120.300 0.024 0.000 2.524 225 Y HA 0.371 4.922 4.550 0.001 0.000 0.347 225 Y C 0.616 176.412 175.900 -0.172 0.000 1.005 225 Y CA -1.054 56.986 58.100 -0.100 0.000 1.025 225 Y CB 1.994 40.312 38.460 -0.237 0.000 1.275 225 Y HN 0.711 nan 8.280 nan 0.000 0.460 226 G N 1.193 109.964 108.800 -0.050 0.000 2.444 226 G HA2 0.467 4.428 3.960 0.001 0.000 0.268 226 G HA3 0.467 4.428 3.960 0.001 0.000 0.268 226 G C -1.475 173.102 174.900 -0.539 0.000 1.203 226 G CA -0.134 44.835 45.100 -0.219 0.000 0.835 226 G HN 0.334 nan 8.290 nan 0.000 0.543 227 F N 0.177 119.597 119.950 -0.883 0.000 2.469 227 F HA 0.549 5.077 4.527 0.001 0.000 0.332 227 F C -0.530 174.647 175.800 -1.038 0.000 1.103 227 F CA -0.436 56.993 58.000 -0.953 0.000 0.979 227 F CB 2.185 40.268 39.000 -1.528 0.000 1.137 227 F HN 0.318 nan 8.300 nan 0.000 0.463 228 Y N 0.227 120.158 120.300 -0.616 0.000 2.425 228 Y HA 0.376 4.926 4.550 0.001 0.000 0.344 228 Y C 0.181 175.815 175.900 -0.443 0.000 0.969 228 Y CA -1.343 56.369 58.100 -0.646 0.000 1.052 228 Y CB 1.811 39.495 38.460 -1.294 0.000 1.215 228 Y HN 0.426 nan 8.280 nan 0.000 0.451 229 T N 3.006 117.561 114.554 0.002 0.000 2.902 229 T HA -0.065 4.285 4.350 0.001 0.000 0.301 229 T C -0.153 174.697 174.700 0.249 0.000 1.012 229 T CA 0.067 62.250 62.100 0.138 0.000 1.151 229 T CB -0.188 68.783 68.868 0.170 0.000 0.946 229 T HN 0.452 nan 8.240 nan 0.000 0.542 230 H N 4.349 123.557 119.070 0.230 0.000 3.157 230 H HA 0.175 4.732 4.556 0.001 0.000 0.260 230 H C 0.913 176.394 175.328 0.255 0.000 1.232 230 H CA -0.517 55.742 56.048 0.351 0.000 1.488 230 H CB 0.028 29.970 29.762 0.299 0.000 1.548 230 H HN 0.386 nan 8.280 nan 0.000 0.487 231 V N 6.113 126.298 119.914 0.452 0.000 2.307 231 V HA -0.261 3.860 4.120 0.001 0.000 0.245 231 V C 2.212 178.512 176.094 0.344 0.000 1.045 231 V CA 1.737 64.247 62.300 0.350 0.000 1.024 231 V CB -0.880 31.125 31.823 0.303 0.000 0.651 231 V HN 0.627 nan 8.190 nan 0.000 0.449 232 F N 1.364 121.519 119.950 0.342 0.000 2.126 232 F HA -0.190 4.338 4.527 0.001 0.000 0.299 232 F C 2.540 178.446 175.800 0.176 0.000 1.096 232 F CA 1.704 59.852 58.000 0.247 0.000 1.255 232 F CB -0.354 38.776 39.000 0.217 0.000 0.997 232 F HN -0.039 nan 8.300 nan 0.000 0.479 233 R N 0.117 120.559 120.500 -0.096 0.000 2.193 233 R HA -0.078 4.263 4.340 0.001 0.000 0.229 233 R C 1.453 177.634 176.300 -0.197 0.000 1.110 233 R CA 1.260 57.169 56.100 -0.318 0.000 0.988 233 R CB -0.408 29.680 30.300 -0.354 0.000 0.871 233 R HN 0.378 nan 8.270 nan 0.000 0.458 234 L N -0.213 120.982 121.223 -0.047 0.000 2.818 234 L HA 0.160 4.501 4.340 0.001 0.000 0.243 234 L C 1.851 178.805 176.870 0.140 0.000 1.185 234 L CA -0.074 54.823 54.840 0.094 0.000 0.988 234 L CB 0.186 42.347 42.059 0.171 0.000 1.292 234 L HN -0.056 nan 8.230 nan 0.000 0.519 235 K N 0.924 121.291 120.400 -0.054 0.000 2.217 235 K HA -0.088 4.232 4.320 0.001 0.000 0.202 235 K C 1.760 178.348 176.600 -0.020 0.000 1.051 235 K CA 0.897 57.171 56.287 -0.021 0.000 0.952 235 K CB 0.284 32.735 32.500 -0.082 0.000 0.736 235 K HN 0.247 nan 8.250 nan 0.000 0.453 236 K N -0.400 119.978 120.400 -0.038 0.000 2.057 236 K HA -0.206 4.114 4.320 0.001 0.000 0.207 236 K C 1.754 178.369 176.600 0.025 0.000 1.049 236 K CA 1.746 58.025 56.287 -0.013 0.000 0.931 236 K CB -0.264 32.232 32.500 -0.006 0.000 0.714 236 K HN 0.260 nan 8.250 nan 0.000 0.440 237 W N 1.885 123.163 121.300 -0.036 0.000 2.354 237 W HA -0.173 4.487 4.660 0.001 0.000 0.315 237 W C 1.569 178.045 176.519 -0.072 0.000 1.206 237 W CA 1.407 58.726 57.345 -0.043 0.000 1.290 237 W CB -0.376 29.091 29.460 0.012 0.000 1.152 237 W HN -0.075 nan 8.180 nan 0.000 0.489 238 I N 0.584 121.088 120.570 -0.110 0.000 2.118 238 I HA -0.443 3.727 4.170 0.001 0.000 0.241 238 I C 2.576 178.403 176.117 -0.484 0.000 1.070 238 I CA 2.091 63.168 61.300 -0.371 0.000 1.327 238 I CB -0.847 37.115 38.000 -0.062 0.000 1.034 238 I HN 0.154 nan 8.210 nan 0.000 0.405 239 Q N 0.318 119.940 119.800 -0.296 0.000 2.079 239 Q HA -0.260 4.080 4.340 0.001 0.000 0.200 239 Q C 2.223 178.027 176.000 -0.326 0.000 0.974 239 Q CA 1.647 57.286 55.803 -0.272 0.000 0.840 239 Q CB -0.142 28.507 28.738 -0.149 0.000 0.898 239 Q HN 0.390 nan 8.270 nan 0.000 0.430 240 K N 0.480 120.686 120.400 -0.325 0.000 1.991 240 K HA -0.188 4.133 4.320 0.001 0.000 0.212 240 K C 1.948 178.290 176.600 -0.429 0.000 1.049 240 K CA 1.634 57.730 56.287 -0.319 0.000 0.932 240 K CB -0.194 32.159 32.500 -0.246 0.000 0.717 240 K HN 0.005 nan 8.250 nan 0.000 0.441 241 V N 1.475 121.011 119.914 -0.631 0.000 2.282 241 V HA -0.290 3.830 4.120 0.001 0.000 0.249 241 V C 2.372 178.119 176.094 -0.579 0.000 1.057 241 V CA 2.140 64.068 62.300 -0.621 0.000 1.032 241 V CB -0.391 30.802 31.823 -1.050 0.000 0.645 241 V HN 0.361 nan 8.190 nan 0.000 0.447 242 I N -0.175 119.940 120.570 -0.759 0.000 2.252 242 I HA -0.190 3.980 4.170 0.001 0.000 0.245 242 I C 2.271 178.178 176.117 -0.350 0.000 1.102 242 I CA 1.447 62.274 61.300 -0.789 0.000 1.385 242 I CB -0.473 36.982 38.000 -0.909 0.000 1.064 242 I HN 0.308 nan 8.210 nan 0.000 0.414 243 D N 0.393 120.604 120.400 -0.314 0.000 2.123 243 D HA -0.236 4.404 4.640 0.001 0.000 0.196 243 D C 2.099 178.263 176.300 -0.226 0.000 0.992 243 D CA 1.233 55.104 54.000 -0.215 0.000 0.833 243 D CB -0.235 40.445 40.800 -0.200 0.000 0.954 243 D HN 0.352 nan 8.370 nan 0.000 0.455 244 Q N -1.141 118.443 119.800 -0.360 0.000 2.096 244 Q HA -0.015 4.326 4.340 0.001 0.000 0.197 244 Q C 1.311 176.990 176.000 -0.536 0.000 0.964 244 Q CA 0.791 56.263 55.803 -0.552 0.000 0.838 244 Q CB 0.137 28.319 28.738 -0.926 0.000 0.906 244 Q HN 0.321 nan 8.270 nan 0.000 0.444 245 F N -0.859 119.070 119.950 -0.035 0.000 2.678 245 F HA 0.309 4.836 4.527 0.001 0.000 0.305 245 F C 1.077 177.051 175.800 0.290 0.000 1.090 245 F CA -0.309 57.762 58.000 0.119 0.000 1.272 245 F CB 0.755 39.821 39.000 0.110 0.000 1.060 245 F HN -0.042 nan 8.300 nan 0.000 0.576 246 G N 0.276 109.317 108.800 0.402 0.000 2.477 246 G HA2 0.546 4.507 3.960 0.001 0.000 0.304 246 G HA3 0.546 4.507 3.960 0.001 0.000 0.304 246 G C -0.703 174.331 174.900 0.224 0.000 1.175 246 G CA -0.334 45.043 45.100 0.463 0.000 0.907 246 G HN 0.084 nan 8.290 nan 0.000 0.509 247 E N 0.000 120.318 120.200 0.197 0.000 2.725 247 E HA 0.000 4.351 4.350 0.001 0.000 0.291 247 E CA 0.000 56.466 56.400 0.110 0.000 0.976 247 E CB 0.000 29.751 29.700 0.086 0.000 0.812 247 E HN 0.000 nan 8.360 nan 0.000 0.440