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 2c8y_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 0.000 176.145 176.117 0.047 0.000 1.063 16 I CA 0.000 61.328 61.300 0.047 0.000 1.566 16 I CB 0.000 38.012 38.000 0.020 0.000 1.214 17 V N 5.555 125.503 119.914 0.057 0.000 2.427 17 V HA 0.439 4.560 4.120 0.001 0.000 0.286 17 V C 0.831 176.959 176.094 0.057 0.000 1.034 17 V CA -0.313 62.018 62.300 0.052 0.000 0.893 17 V CB 1.347 33.201 31.823 0.052 0.000 0.982 17 V HN 0.868 nan 8.190 nan 0.000 0.452 18 E N 1.582 121.810 120.200 0.047 0.000 2.586 18 E HA -0.190 4.161 4.350 0.001 0.000 0.259 18 E C 0.590 177.221 176.600 0.052 0.000 1.107 18 E CA 0.968 57.396 56.400 0.047 0.000 0.754 18 E CB -1.082 28.651 29.700 0.054 0.000 1.335 18 E HN 0.976 nan 8.360 nan 0.000 0.411 19 G N -0.028 108.797 108.800 0.042 0.000 2.583 19 G HA2 0.654 4.614 3.960 0.001 0.000 0.280 19 G HA3 0.654 4.614 3.960 0.001 0.000 0.280 19 G C 0.007 174.918 174.900 0.018 0.000 1.376 19 G CA 0.330 45.450 45.100 0.033 0.000 1.043 19 G HN 0.257 nan 8.290 nan 0.000 0.538 20 S N -1.265 114.439 115.700 0.006 0.000 2.667 20 S HA 0.511 4.982 4.470 0.001 0.000 0.292 20 S C -1.385 173.205 174.600 -0.015 0.000 1.126 20 S CA -0.852 57.349 58.200 0.001 0.000 0.881 20 S CB 1.943 65.148 63.200 0.008 0.000 1.132 20 S HN 0.359 nan 8.310 nan 0.000 0.492 21 D N 1.709 122.106 120.400 -0.006 0.000 2.458 21 D HA 0.465 5.105 4.640 0.001 0.000 0.243 21 D C 0.519 176.819 176.300 0.000 0.000 1.146 21 D CA 0.528 54.523 54.000 -0.008 0.000 0.877 21 D CB 0.639 41.457 40.800 0.030 0.000 1.176 21 D HN 0.853 nan 8.370 nan 0.000 0.461 22 A N 3.078 125.887 122.820 -0.019 0.000 2.445 22 A HA 0.120 4.440 4.320 0.001 0.000 0.242 22 A C 0.591 178.241 177.584 0.111 0.000 1.075 22 A CA -0.193 51.847 52.037 0.004 0.000 0.777 22 A CB 0.204 19.171 19.000 -0.055 0.000 1.013 22 A HN 0.561 nan 8.150 nan 0.000 0.493 23 E N 0.671 120.883 120.200 0.020 0.000 2.371 23 E HA 0.238 4.589 4.350 0.001 0.000 0.257 23 E C -0.169 176.397 176.600 -0.057 0.000 1.134 23 E CA -0.528 55.864 56.400 -0.013 0.000 0.919 23 E CB 0.535 30.208 29.700 -0.045 0.000 1.025 23 E HN 0.498 nan 8.360 nan 0.000 0.438 24 I N 1.614 122.098 120.570 -0.143 0.000 2.556 24 I HA 0.013 4.183 4.170 0.001 0.000 0.284 24 I C 1.386 177.457 176.117 -0.077 0.000 1.114 24 I CA 0.752 61.949 61.300 -0.171 0.000 1.418 24 I CB -0.083 37.810 38.000 -0.179 0.000 1.394 24 I HN 0.908 nan 8.210 nan 0.000 0.552 25 G N 5.435 114.213 108.800 -0.037 0.000 2.179 25 G HA2 -0.327 3.634 3.960 0.001 0.000 0.257 25 G HA3 -0.327 3.634 3.960 0.001 0.000 0.257 25 G C 0.902 175.637 174.900 -0.274 0.000 1.010 25 G CA 0.692 45.716 45.100 -0.127 0.000 0.736 25 G HN 0.673 nan 8.290 nan 0.000 0.513 26 M N -0.281 119.156 119.600 -0.273 0.000 2.388 26 M HA 0.257 4.738 4.480 0.001 0.000 0.265 26 M C 1.413 177.339 176.300 -0.624 0.000 1.088 26 M CA 1.700 56.784 55.300 -0.361 0.000 1.134 26 M CB 0.390 32.847 32.600 -0.237 0.000 1.384 26 M HN 0.347 nan 8.290 nan 0.000 0.447 27 S N 0.848 116.157 115.700 -0.651 0.000 2.128 27 S HA 0.342 4.813 4.470 0.001 0.000 0.157 27 S C -2.048 171.938 174.600 -1.024 0.000 1.650 27 S CA -1.323 56.276 58.200 -1.002 0.000 1.269 27 S CB 0.528 63.397 63.200 -0.553 0.000 1.227 27 S HN 0.204 nan 8.310 nan 0.000 0.405 28 P HA 0.054 nan 4.420 nan 0.000 0.237 28 P C 0.671 177.804 177.300 -0.278 0.000 1.178 28 P CA 0.354 63.131 63.100 -0.538 0.000 0.766 28 P CB -0.335 31.116 31.700 -0.415 0.000 0.876 29 W N -0.709 120.583 121.300 -0.013 0.000 3.256 29 W HA 0.390 5.050 4.660 0.001 0.000 0.269 29 W C 0.578 177.127 176.519 0.050 0.000 1.310 29 W CA -0.631 56.722 57.345 0.013 0.000 1.673 29 W CB -1.403 28.057 29.460 0.001 0.000 1.115 29 W HN -0.138 nan 8.180 nan 0.000 0.686 30 Q N 2.185 122.031 119.800 0.077 0.000 2.297 30 Q HA 0.337 4.677 4.340 0.001 0.000 0.267 30 Q C -0.779 175.367 176.000 0.244 0.000 1.006 30 Q CA 0.076 55.963 55.803 0.141 0.000 0.896 30 Q CB 1.011 29.713 28.738 -0.061 0.000 1.186 30 Q HN 0.109 nan 8.270 nan 0.000 0.392 31 V N 5.556 125.645 119.914 0.292 0.000 2.628 31 V HA 0.446 4.567 4.120 0.001 0.000 0.306 31 V C -0.277 176.050 176.094 0.388 0.000 1.045 31 V CA -0.876 61.605 62.300 0.300 0.000 0.905 31 V CB 1.860 33.822 31.823 0.233 0.000 0.997 31 V HN 0.930 nan 8.190 nan 0.000 0.436 32 M N 4.703 124.489 119.600 0.311 0.000 2.180 32 M HA 0.519 4.999 4.480 0.001 0.000 0.350 32 M C -1.367 175.038 176.300 0.174 0.000 1.125 32 M CA -0.534 54.904 55.300 0.229 0.000 1.031 32 M CB 1.028 33.548 32.600 -0.134 0.000 1.623 32 M HN 0.528 nan 8.290 nan 0.000 0.451 33 L N 5.649 126.985 121.223 0.187 0.000 2.265 33 L HA 0.410 4.750 4.340 0.001 0.000 0.288 33 L C -1.334 175.648 176.870 0.188 0.000 1.058 33 L CA -0.210 54.725 54.840 0.159 0.000 0.809 33 L CB 0.775 42.903 42.059 0.114 0.000 1.179 33 L HN 0.680 nan 8.230 nan 0.000 0.429 34 F N 4.446 124.395 119.950 -0.000 0.000 2.518 34 F HA 0.439 4.967 4.527 0.001 0.000 0.323 34 F C 0.062 175.853 175.800 -0.015 0.000 1.129 34 F CA -0.775 57.212 58.000 -0.021 0.000 0.920 34 F CB 1.414 40.389 39.000 -0.042 0.000 1.160 34 F HN 0.349 nan 8.300 nan 0.000 0.440 35 R N 4.586 124.774 120.500 -0.521 0.000 2.340 35 R HA 0.233 4.574 4.340 0.001 0.000 0.300 35 R C 0.742 176.818 176.300 -0.373 0.000 1.069 35 R CA -0.210 55.686 56.100 -0.341 0.000 0.984 35 R CB 1.069 31.189 30.300 -0.299 0.000 1.003 35 R HN 0.811 nan 8.270 nan 0.000 0.459 36 K N 2.951 123.276 120.400 -0.125 0.000 2.442 36 K HA 0.011 4.331 4.320 0.001 0.000 0.198 36 K C -1.527 175.028 176.600 -0.075 0.000 1.042 36 K CA 0.146 56.411 56.287 -0.037 0.000 0.958 36 K CB -0.596 31.904 32.500 0.001 0.000 0.766 36 K HN 0.561 nan 8.250 nan 0.000 0.474 37 P HA -0.159 nan 4.420 nan 0.000 0.271 37 P C -0.833 176.352 177.300 -0.192 0.000 1.212 37 P CA 0.679 63.715 63.100 -0.107 0.000 0.788 37 P CB 0.425 32.070 31.700 -0.092 0.000 0.865 38 Q N 1.425 121.120 119.800 -0.176 0.000 2.344 38 Q HA 0.172 4.512 4.340 0.001 0.000 0.253 38 Q C 0.335 176.056 176.000 -0.465 0.000 1.050 38 Q CA 0.240 55.850 55.803 -0.321 0.000 0.912 38 Q CB 0.304 29.077 28.738 0.059 0.000 1.258 38 Q HN 0.502 nan 8.270 nan 0.000 0.443 39 E N 1.477 121.102 120.200 -0.958 0.000 2.401 39 E HA 0.321 4.671 4.350 0.001 0.000 0.280 39 E C -1.456 174.816 176.600 -0.546 0.000 1.039 39 E CA -1.036 55.045 56.400 -0.532 0.000 0.814 39 E CB 0.797 30.344 29.700 -0.256 0.000 1.275 39 E HN 0.286 nan 8.360 nan 0.000 0.448 40 L N 2.643 123.793 121.223 -0.123 0.000 2.418 40 L HA 0.203 4.543 4.340 0.001 0.000 0.274 40 L C -0.231 176.636 176.870 -0.005 0.000 1.135 40 L CA 0.134 54.993 54.840 0.031 0.000 0.870 40 L CB 0.307 42.425 42.059 0.099 0.000 1.154 40 L HN 0.813 nan 8.230 nan 0.000 0.462 41 L N 3.984 125.214 121.223 0.012 0.000 2.221 41 L HA 0.215 4.555 4.340 0.001 0.000 0.202 41 L C 0.481 177.392 176.870 0.068 0.000 1.074 41 L CA 0.228 55.079 54.840 0.018 0.000 0.795 41 L CB 0.144 42.201 42.059 -0.003 0.000 0.960 41 L HN 0.664 nan 8.230 nan 0.000 0.458 42 c N -2.234 116.430 118.600 0.107 0.000 3.216 42 c HA 0.530 5.100 4.570 0.001 0.000 0.346 42 c C 0.288 174.490 174.090 0.188 0.000 1.384 42 c CA -1.002 55.403 56.329 0.125 0.000 1.208 42 c CB 0.850 43.396 42.510 0.061 0.000 1.483 42 c HN 0.436 nan 8.230 nan 0.000 0.453 43 G N 0.099 109.017 108.800 0.197 0.000 2.557 43 G HA2 0.936 4.896 3.960 0.001 0.000 0.302 43 G HA3 0.936 4.896 3.960 0.001 0.000 0.302 43 G C -0.656 174.358 174.900 0.190 0.000 1.311 43 G CA 0.342 45.587 45.100 0.242 0.000 1.030 43 G HN 1.899 nan 8.290 nan 0.000 0.509 44 A N -1.285 121.661 122.820 0.210 0.000 2.522 44 A HA 0.747 5.068 4.320 0.001 0.000 0.291 44 A C -0.472 177.246 177.584 0.223 0.000 1.039 44 A CA 0.197 52.352 52.037 0.196 0.000 0.643 44 A CB 0.779 19.890 19.000 0.186 0.000 1.310 44 A HN 2.154 nan 8.150 nan 0.000 0.436 45 S N -0.426 115.407 115.700 0.222 0.000 2.569 45 S HA 0.714 5.185 4.470 0.001 0.000 0.280 45 S C -1.176 173.566 174.600 0.236 0.000 1.111 45 S CA -0.611 57.739 58.200 0.249 0.000 0.887 45 S CB 1.516 64.852 63.200 0.227 0.000 1.095 45 S HN 1.883 nan 8.310 nan 0.000 0.476 46 L N 3.319 124.697 121.223 0.257 0.000 2.261 46 L HA 0.513 4.854 4.340 0.001 0.000 0.289 46 L C 0.667 177.649 176.870 0.185 0.000 1.059 46 L CA -0.400 54.577 54.840 0.229 0.000 0.816 46 L CB 0.370 42.561 42.059 0.221 0.000 1.191 46 L HN 0.850 nan 8.230 nan 0.000 0.431 47 I N 1.207 121.892 120.570 0.191 0.000 3.968 47 I HA 0.367 4.537 4.170 0.001 0.000 0.328 47 I C 0.327 176.536 176.117 0.153 0.000 1.290 47 I CA 0.295 61.677 61.300 0.136 0.000 1.163 47 I CB -0.068 38.011 38.000 0.132 0.000 1.024 47 I HN 0.621 nan 8.210 nan 0.000 0.413 48 S N 0.530 116.369 115.700 0.233 0.000 2.656 48 S HA 0.138 4.609 4.470 0.001 0.000 0.265 48 S C -0.081 174.744 174.600 0.375 0.000 1.132 48 S CA -0.012 58.362 58.200 0.291 0.000 0.819 48 S CB 0.876 64.275 63.200 0.332 0.000 1.119 48 S HN 0.266 nan 8.310 nan 0.000 0.476 49 D N 0.015 120.656 120.400 0.401 0.000 2.348 49 D HA 0.011 4.652 4.640 0.001 0.000 0.216 49 D C 1.114 177.483 176.300 0.116 0.000 0.970 49 D CA 0.690 54.847 54.000 0.262 0.000 0.889 49 D CB -0.153 40.600 40.800 -0.078 0.000 0.912 49 D HN 0.532 nan 8.370 nan 0.000 0.524 50 R N -1.882 118.671 120.500 0.088 0.000 2.531 50 R HA 0.216 4.557 4.340 0.001 0.000 0.316 50 R C -0.783 175.312 176.300 -0.342 0.000 0.955 50 R CA -0.386 55.628 56.100 -0.143 0.000 1.120 50 R CB 0.631 30.779 30.300 -0.255 0.000 1.361 50 R HN 0.061 nan 8.270 nan 0.000 0.534 51 W N 0.389 121.756 121.300 0.112 0.000 2.656 51 W HA 0.473 5.134 4.660 0.001 0.000 0.327 51 W C -0.689 175.905 176.519 0.124 0.000 1.041 51 W CA -0.708 56.704 57.345 0.111 0.000 1.229 51 W CB 1.820 31.331 29.460 0.085 0.000 1.397 51 W HN -0.360 nan 8.180 nan 0.000 0.479 52 V N 4.924 125.056 119.914 0.362 0.000 2.540 52 V HA 0.411 4.532 4.120 0.001 0.000 0.302 52 V C -0.810 175.463 176.094 0.298 0.000 1.035 52 V CA -1.037 61.430 62.300 0.279 0.000 0.873 52 V CB 1.571 33.517 31.823 0.205 0.000 0.992 52 V HN 0.345 nan 8.190 nan 0.000 0.428 53 L N 4.716 126.093 121.223 0.257 0.000 2.295 53 L HA 0.835 5.176 4.340 0.001 0.000 0.285 53 L C 0.058 177.049 176.870 0.201 0.000 1.035 53 L CA 1.054 56.039 54.840 0.242 0.000 0.806 53 L CB 1.716 43.906 42.059 0.219 0.000 1.214 53 L HN 0.847 nan 8.230 nan 0.000 0.426 54 T N 2.901 117.561 114.554 0.178 0.000 2.654 54 T HA 0.828 5.178 4.350 0.001 0.000 0.289 54 T C -1.333 173.401 174.700 0.057 0.000 1.062 54 T CA -0.069 62.099 62.100 0.113 0.000 1.041 54 T CB 1.226 70.146 68.868 0.088 0.000 1.417 54 T HN 0.825 nan 8.240 nan 0.000 0.510 55 A N 0.573 123.366 122.820 -0.045 0.000 2.309 55 A HA 0.727 5.048 4.320 0.001 0.000 0.298 55 A C 1.445 178.874 177.584 -0.259 0.000 1.165 55 A CA 0.222 52.168 52.037 -0.151 0.000 0.821 55 A CB 0.396 19.235 19.000 -0.268 0.000 1.102 55 A HN 1.148 nan 8.150 nan 0.000 0.500 56 A N 1.554 124.177 122.820 -0.330 0.000 1.917 56 A HA -0.218 4.102 4.320 0.001 0.000 0.219 56 A C 1.827 179.176 177.584 -0.390 0.000 1.182 56 A CA 1.982 53.715 52.037 -0.507 0.000 0.633 56 A CB -1.152 17.140 19.000 -1.180 0.000 0.819 56 A HN 1.135 nan 8.150 nan 0.000 0.448 57 H N -1.689 117.232 119.070 -0.248 0.000 2.543 57 H HA -0.074 4.483 4.556 0.001 0.000 0.286 57 H C 1.716 177.056 175.328 0.021 0.000 1.037 57 H CA 1.286 57.347 56.048 0.023 0.000 1.250 57 H CB -0.745 29.106 29.762 0.149 0.000 1.373 57 H HN 0.438 nan 8.280 nan 0.000 0.580 58 c N 1.163 119.548 118.600 -0.358 0.000 2.456 58 c HA 0.198 4.769 4.570 0.001 0.000 0.279 58 c C 1.426 175.484 174.090 -0.053 0.000 1.427 58 c CA -0.104 56.124 56.329 -0.168 0.000 1.778 58 c CB -0.821 41.582 42.510 -0.178 0.000 1.842 58 c HN 0.356 nan 8.230 nan 0.000 0.531 59 L N 0.048 121.240 121.223 -0.052 0.000 2.313 59 L HA 0.454 4.795 4.340 0.001 0.000 0.268 59 L C 0.687 177.550 176.870 -0.011 0.000 1.010 59 L CA -0.145 54.681 54.840 -0.024 0.000 0.814 59 L CB 1.362 43.409 42.059 -0.020 0.000 1.304 59 L HN 0.089 nan 8.230 nan 0.000 0.441 60 T N -2.996 111.537 114.554 -0.036 0.000 2.897 60 T HA 0.233 4.583 4.350 0.001 0.000 0.278 60 T C 0.827 175.503 174.700 -0.041 0.000 0.981 60 T CA -0.467 61.608 62.100 -0.042 0.000 0.973 60 T CB 1.321 70.165 68.868 -0.041 0.000 1.092 60 T HN 0.577 nan 8.240 nan 0.000 0.543 61 E N 0.542 120.711 120.200 -0.052 0.000 2.070 61 E HA -0.142 4.209 4.350 0.001 0.000 0.197 61 E C 1.980 178.561 176.600 -0.031 0.000 1.004 61 E CA 1.790 58.161 56.400 -0.048 0.000 0.805 61 E CB -0.324 29.337 29.700 -0.065 0.000 0.744 61 E HN 0.655 nan 8.360 nan 0.000 0.451 62 N N 0.426 119.107 118.700 -0.031 0.000 2.494 62 N HA -0.086 4.655 4.740 0.001 0.000 0.182 62 N C 0.355 175.854 175.510 -0.019 0.000 1.076 62 N CA 0.375 53.411 53.050 -0.023 0.000 0.908 62 N CB 0.142 38.614 38.487 -0.024 0.000 0.967 62 N HN 0.168 nan 8.380 nan 0.000 0.449 63 D N 0.676 121.062 120.400 -0.023 0.000 2.317 63 D HA 0.054 4.694 4.640 0.001 0.000 0.211 63 D C 0.450 176.737 176.300 -0.020 0.000 0.966 63 D CA 0.709 54.694 54.000 -0.027 0.000 0.876 63 D CB 0.538 41.318 40.800 -0.034 0.000 0.927 63 D HN 0.231 nan 8.370 nan 0.000 0.519 64 L N 0.293 121.513 121.223 -0.004 0.000 2.354 64 L HA 0.490 4.831 4.340 0.001 0.000 0.269 64 L C -0.429 176.469 176.870 0.047 0.000 1.005 64 L CA -0.752 54.099 54.840 0.018 0.000 0.819 64 L CB 2.439 44.508 42.059 0.017 0.000 1.311 64 L HN -0.307 nan 8.230 nan 0.000 0.423 65 L N 1.930 123.211 121.223 0.096 0.000 2.341 65 L HA 0.740 5.081 4.340 0.001 0.000 0.267 65 L C -0.620 176.323 176.870 0.121 0.000 1.009 65 L CA -1.168 53.736 54.840 0.107 0.000 0.819 65 L CB 2.430 44.574 42.059 0.142 0.000 1.323 65 L HN 0.355 nan 8.230 nan 0.000 0.425 66 V N -0.527 119.441 119.914 0.089 0.000 2.483 66 V HA 0.644 4.765 4.120 0.001 0.000 0.295 66 V C -0.508 175.624 176.094 0.063 0.000 1.035 66 V CA -0.748 61.608 62.300 0.094 0.000 0.896 66 V CB 1.493 33.373 31.823 0.096 0.000 0.986 66 V HN 0.728 nan 8.190 nan 0.000 0.447 67 R N 4.688 125.216 120.500 0.046 0.000 2.337 67 R HA 0.733 5.074 4.340 0.001 0.000 0.319 67 R C -1.154 175.173 176.300 0.046 0.000 0.954 67 R CA -0.462 55.633 56.100 -0.010 0.000 0.840 67 R CB 1.830 32.042 30.300 -0.146 0.000 1.164 67 R HN 0.774 nan 8.270 nan 0.000 0.472 68 I N 0.715 121.326 120.570 0.069 0.000 2.493 68 I HA 0.472 4.642 4.170 0.001 0.000 0.298 68 I C 1.021 177.199 176.117 0.102 0.000 0.998 68 I CA -0.476 60.895 61.300 0.119 0.000 1.137 68 I CB 2.075 40.157 38.000 0.137 0.000 1.310 68 I HN 0.879 nan 8.210 nan 0.000 0.445 69 G N 3.488 112.368 108.800 0.133 0.000 2.144 69 G HA2 -0.197 3.764 3.960 0.001 0.000 0.218 69 G HA3 -0.197 3.764 3.960 0.001 0.000 0.218 69 G C 0.126 175.083 174.900 0.096 0.000 0.988 69 G CA -0.493 44.684 45.100 0.129 0.000 0.659 69 G HN 0.564 nan 8.290 nan 0.000 0.522 70 K N -1.076 119.415 120.400 0.151 0.000 2.126 70 K HA 0.598 4.919 4.320 0.001 0.000 0.257 70 K C 0.718 177.550 176.600 0.388 0.000 1.007 70 K CA -0.065 56.320 56.287 0.163 0.000 0.928 70 K CB 1.217 33.724 32.500 0.012 0.000 1.013 70 K HN 0.368 nan 8.250 nan 0.000 0.473 71 H N -0.578 118.622 119.070 0.216 0.000 1.855 71 H HA 0.092 4.649 4.556 0.001 0.000 0.178 71 H C 0.054 175.587 175.328 0.342 0.000 0.923 71 H CA 0.123 56.322 56.048 0.251 0.000 0.993 71 H CB 0.291 30.090 29.762 0.062 0.000 1.078 71 H HN 0.475 nan 8.280 nan 0.000 0.349 72 S N 0.969 116.761 115.700 0.152 0.000 2.549 72 S HA 0.040 4.510 4.470 0.001 0.000 0.286 72 S C 1.478 176.022 174.600 -0.094 0.000 1.314 72 S CA 0.060 58.283 58.200 0.038 0.000 1.062 72 S CB 0.691 63.899 63.200 0.012 0.000 0.865 72 S HN 0.537 nan 8.310 nan 0.000 0.498 73 R N 2.118 122.549 120.500 -0.115 0.000 2.070 73 R HA -0.092 4.249 4.340 0.001 0.000 0.232 73 R C 2.124 178.237 176.300 -0.311 0.000 1.138 73 R CA 2.330 58.193 56.100 -0.396 0.000 0.936 73 R CB -0.832 29.426 30.300 -0.070 0.000 0.839 73 R HN 0.857 nan 8.270 nan 0.000 0.429 74 T N -2.049 112.424 114.554 -0.136 0.000 3.037 74 T HA 0.114 4.465 4.350 0.001 0.000 0.251 74 T C 0.992 175.648 174.700 -0.075 0.000 1.079 74 T CA -0.303 61.748 62.100 -0.081 0.000 1.067 74 T CB -0.047 68.809 68.868 -0.020 0.000 0.948 74 T HN 0.142 nan 8.240 nan 0.000 0.496 75 R N 0.350 120.803 120.500 -0.079 0.000 2.594 75 R HA 0.325 4.666 4.340 0.001 0.000 0.272 75 R C 0.011 176.268 176.300 -0.071 0.000 1.074 75 R CA -0.646 55.422 56.100 -0.054 0.000 1.105 75 R CB 0.231 30.498 30.300 -0.055 0.000 1.008 75 R HN 0.381 nan 8.270 nan 0.000 0.472 76 Y N 2.721 122.947 120.300 -0.124 0.000 2.488 76 Y HA 0.416 4.967 4.550 0.001 0.000 0.385 76 Y C -0.476 175.359 175.900 -0.109 0.000 1.371 76 Y CA -0.594 57.422 58.100 -0.140 0.000 1.712 76 Y CB 0.697 39.084 38.460 -0.122 0.000 1.715 76 Y HN 0.607 nan 8.280 nan 0.000 0.607 77 R N 0.861 120.977 120.500 -0.640 0.000 2.563 77 R HA 0.216 4.557 4.340 0.001 0.000 0.262 77 R C -0.686 175.470 176.300 -0.241 0.000 1.128 77 R CA 0.201 56.056 56.100 -0.408 0.000 0.969 77 R CB 0.566 30.797 30.300 -0.115 0.000 1.251 77 R HN 0.992 nan 8.270 nan 0.000 0.442 78 N N 1.501 120.108 118.700 -0.156 0.000 2.929 78 N HA -0.298 4.442 4.740 0.001 0.000 0.234 78 N C 0.587 176.031 175.510 -0.110 0.000 0.908 78 N CA 1.498 54.495 53.050 -0.089 0.000 0.993 78 N CB -0.863 37.590 38.487 -0.058 0.000 1.075 78 N HN 0.460 nan 8.380 nan 0.000 0.603 79 I N 0.787 121.231 120.570 -0.210 0.000 2.900 79 I HA -0.009 4.161 4.170 0.001 0.000 0.251 79 I C 1.184 177.219 176.117 -0.137 0.000 1.102 79 I CA 0.209 61.356 61.300 -0.255 0.000 1.457 79 I CB 0.048 37.770 38.000 -0.464 0.000 1.285 79 I HN 0.185 nan 8.210 nan 0.000 0.459 80 E N 2.423 122.510 120.200 -0.189 0.000 2.349 80 E HA 0.280 4.630 4.350 0.001 0.000 0.262 80 E C -0.819 175.754 176.600 -0.046 0.000 1.088 80 E CA -0.611 55.725 56.400 -0.106 0.000 0.899 80 E CB 0.784 30.391 29.700 -0.155 0.000 1.044 80 E HN -0.093 nan 8.360 nan 0.000 0.420 81 K N 2.607 123.016 120.400 0.015 0.000 2.413 81 K HA 0.426 4.747 4.320 0.001 0.000 0.257 81 K C -0.646 175.980 176.600 0.043 0.000 0.946 81 K CA -0.564 55.749 56.287 0.043 0.000 0.823 81 K CB 1.519 34.056 32.500 0.062 0.000 1.109 81 K HN 0.569 nan 8.250 nan 0.000 0.427 82 I N 1.619 122.218 120.570 0.049 0.000 2.353 82 I HA 0.230 4.401 4.170 0.001 0.000 0.293 82 I C 0.064 176.201 176.117 0.033 0.000 0.992 82 I CA -0.293 61.027 61.300 0.033 0.000 1.268 82 I CB 1.403 39.419 38.000 0.027 0.000 1.387 82 I HN 0.324 nan 8.210 nan 0.000 0.478 83 S N 6.752 122.472 115.700 0.034 0.000 2.526 83 S HA 0.612 5.083 4.470 0.001 0.000 0.293 83 S C -0.373 174.240 174.600 0.022 0.000 1.092 83 S CA -0.808 57.407 58.200 0.025 0.000 0.980 83 S CB 1.953 65.170 63.200 0.030 0.000 1.048 83 S HN 0.447 nan 8.310 nan 0.000 0.483 84 M N 2.647 122.252 119.600 0.007 0.000 2.314 84 M HA 0.432 4.913 4.480 0.001 0.000 0.342 84 M C -0.759 175.532 176.300 -0.015 0.000 1.171 84 M CA -0.426 54.874 55.300 0.001 0.000 1.098 84 M CB 0.511 33.106 32.600 -0.008 0.000 1.559 84 M HN 0.370 nan 8.290 nan 0.000 0.459 85 L N 1.534 122.746 121.223 -0.018 0.000 2.326 85 L HA 0.202 4.543 4.340 0.001 0.000 0.278 85 L C 1.193 178.026 176.870 -0.062 0.000 1.092 85 L CA -0.087 54.729 54.840 -0.040 0.000 0.810 85 L CB 0.891 42.933 42.059 -0.030 0.000 1.153 85 L HN 0.842 nan 8.230 nan 0.000 0.439 86 E N 2.363 122.510 120.200 -0.089 0.000 2.075 86 E HA -0.032 4.319 4.350 0.001 0.000 0.190 86 E C 0.105 176.635 176.600 -0.117 0.000 0.969 86 E CA 0.720 57.064 56.400 -0.093 0.000 0.815 86 E CB 0.600 30.238 29.700 -0.103 0.000 0.776 86 E HN 0.452 nan 8.360 nan 0.000 0.457 87 K N -0.032 120.273 120.400 -0.157 0.000 2.546 87 K HA 0.427 4.747 4.320 0.001 0.000 0.264 87 K C -1.820 174.577 176.600 -0.339 0.000 0.937 87 K CA -0.406 55.706 56.287 -0.291 0.000 0.833 87 K CB 1.542 33.815 32.500 -0.379 0.000 1.378 87 K HN 0.048 nan 8.250 nan 0.000 0.432 88 I N 4.100 124.418 120.570 -0.420 0.000 2.441 88 I HA 0.408 4.579 4.170 0.001 0.000 0.295 88 I C -0.986 174.843 176.117 -0.481 0.000 0.994 88 I CA -0.900 60.242 61.300 -0.263 0.000 1.144 88 I CB 1.156 39.090 38.000 -0.110 0.000 1.314 88 I HN 0.540 nan 8.210 nan 0.000 0.445 89 Y N 6.196 126.592 120.300 0.160 0.000 2.331 89 Y HA 0.503 5.053 4.550 0.001 0.000 0.334 89 Y C -0.259 175.851 175.900 0.349 0.000 0.960 89 Y CA -0.987 57.248 58.100 0.225 0.000 1.130 89 Y CB 1.281 39.876 38.460 0.225 0.000 1.164 89 Y HN 0.195 nan 8.280 nan 0.000 0.458 90 I N 3.113 123.913 120.570 0.384 0.000 2.412 90 I HA 0.136 4.306 4.170 0.001 0.000 0.296 90 I C 0.509 176.765 176.117 0.232 0.000 0.987 90 I CA -0.800 60.655 61.300 0.259 0.000 1.180 90 I CB 0.951 39.057 38.000 0.177 0.000 1.340 90 I HN 0.704 nan 8.210 nan 0.000 0.455 91 H N 8.612 127.551 119.070 -0.219 0.000 3.167 91 H HA -0.006 4.551 4.556 0.001 0.000 0.306 91 H C -1.451 173.827 175.328 -0.084 0.000 0.965 91 H CA -0.397 55.311 56.048 -0.566 0.000 1.408 91 H CB 1.126 30.400 29.762 -0.813 0.000 1.406 91 H HN 0.342 nan 8.280 nan 0.000 0.576 92 P HA -0.096 nan 4.420 nan 0.000 0.222 92 P C 0.442 177.850 177.300 0.179 0.000 1.147 92 P CA 1.194 64.353 63.100 0.097 0.000 0.790 92 P CB 0.282 32.013 31.700 0.053 0.000 0.780 93 R N -1.409 119.302 120.500 0.351 0.000 2.552 93 R HA 0.130 4.471 4.340 0.001 0.000 0.314 93 R C 0.206 176.582 176.300 0.126 0.000 1.041 93 R CA -0.708 55.518 56.100 0.209 0.000 1.076 93 R CB -0.424 29.981 30.300 0.175 0.000 1.290 93 R HN 0.126 nan 8.270 nan 0.000 0.563 94 Y N 2.258 122.598 120.300 0.067 0.000 2.729 94 Y HA -0.038 4.513 4.550 0.001 0.000 0.331 94 Y C -0.024 175.875 175.900 -0.002 0.000 1.208 94 Y CA -0.682 57.420 58.100 0.003 0.000 1.521 94 Y CB 0.090 38.605 38.460 0.091 0.000 1.233 94 Y HN -0.088 nan 8.280 nan 0.000 0.539 95 N N 8.568 127.085 118.700 -0.304 0.000 2.949 95 N HA 0.043 4.784 4.740 0.001 0.000 0.243 95 N C -0.291 174.857 175.510 -0.604 0.000 1.113 95 N CA -0.647 52.104 53.050 -0.498 0.000 0.980 95 N CB -0.265 38.044 38.487 -0.296 0.000 1.256 95 N HN 0.775 nan 8.380 nan 0.000 0.508 96 W N 3.141 123.938 121.300 -0.838 0.000 2.979 96 W HA 0.174 4.834 4.660 0.001 0.000 0.425 96 W C 0.827 177.161 176.519 -0.308 0.000 0.884 96 W CA -0.603 56.398 57.345 -0.573 0.000 2.044 96 W CB -0.804 28.335 29.460 -0.536 0.000 0.872 96 W HN 0.510 nan 8.180 nan 0.000 0.759 97 E N 2.954 122.960 120.200 -0.324 0.000 2.464 97 E HA -0.381 3.969 4.350 0.001 0.000 0.250 97 E C 1.149 177.577 176.600 -0.288 0.000 1.063 97 E CA 3.252 59.494 56.400 -0.264 0.000 1.155 97 E CB -0.252 29.301 29.700 -0.244 0.000 1.041 97 E HN 0.483 nan 8.360 nan 0.000 0.495 98 N N -1.316 117.204 118.700 -0.300 0.000 2.217 98 N HA 0.061 4.802 4.740 0.001 0.000 0.239 98 N C 0.117 175.403 175.510 -0.373 0.000 1.330 98 N CA 0.250 53.065 53.050 -0.392 0.000 0.838 98 N CB -0.110 38.209 38.487 -0.279 0.000 1.287 98 N HN 0.345 nan 8.380 nan 0.000 0.498 99 L N 0.086 121.174 121.223 -0.226 0.000 3.839 99 L HA -0.241 4.100 4.340 0.001 0.000 0.416 99 L C -0.548 176.394 176.870 0.121 0.000 1.195 99 L CA 0.739 55.595 54.840 0.027 0.000 0.946 99 L CB -1.569 40.526 42.059 0.059 0.000 1.891 99 L HN 0.262 nan 8.230 nan 0.000 0.963 100 D N 1.599 122.010 120.400 0.017 0.000 2.493 100 D HA 0.122 4.762 4.640 0.001 0.000 0.240 100 D C 0.858 177.192 176.300 0.057 0.000 1.142 100 D CA 0.518 54.534 54.000 0.027 0.000 0.872 100 D CB 0.393 41.164 40.800 -0.047 0.000 1.173 100 D HN 0.219 nan 8.370 nan 0.000 0.467 101 R N 1.954 122.453 120.500 -0.001 0.000 3.246 101 R HA -0.192 4.149 4.340 0.001 0.000 0.260 101 R C -0.840 175.441 176.300 -0.032 0.000 1.034 101 R CA 0.333 56.339 56.100 -0.157 0.000 0.691 101 R CB -1.656 28.340 30.300 -0.506 0.000 1.186 101 R HN 0.443 nan 8.270 nan 0.000 0.416 102 D N 1.486 121.923 120.400 0.061 0.000 2.551 102 D HA 0.348 4.989 4.640 0.001 0.000 0.223 102 D C -0.194 176.066 176.300 -0.066 0.000 1.144 102 D CA 0.097 54.100 54.000 0.004 0.000 1.025 102 D CB 0.121 41.047 40.800 0.210 0.000 1.085 102 D HN 0.392 nan 8.370 nan 0.000 0.506 103 I N 0.898 121.370 120.570 -0.164 0.000 2.802 103 I HA 0.701 4.872 4.170 0.001 0.000 0.298 103 I C -1.757 174.322 176.117 -0.063 0.000 1.176 103 I CA -0.641 60.622 61.300 -0.062 0.000 1.025 103 I CB 1.827 39.818 38.000 -0.016 0.000 1.243 103 I HN 0.253 nan 8.210 nan 0.000 0.424 104 A N 6.751 129.656 122.820 0.142 0.000 2.589 104 A HA 0.746 5.067 4.320 0.001 0.000 0.296 104 A C -2.112 175.724 177.584 0.420 0.000 1.062 104 A CA -0.494 51.724 52.037 0.301 0.000 0.686 104 A CB 1.503 20.584 19.000 0.134 0.000 1.282 104 A HN 0.608 nan 8.150 nan 0.000 0.404 105 L N 1.420 122.976 121.223 0.555 0.000 2.331 105 L HA 0.719 5.059 4.340 0.001 0.000 0.275 105 L C -0.309 176.866 176.870 0.509 0.000 1.022 105 L CA -0.347 54.798 54.840 0.509 0.000 0.812 105 L CB 1.876 44.203 42.059 0.446 0.000 1.257 105 L HN 0.759 nan 8.230 nan 0.000 0.435 106 M N 3.206 123.067 119.600 0.435 0.000 2.259 106 M HA 0.400 4.881 4.480 0.001 0.000 0.304 106 M C -0.788 175.601 176.300 0.147 0.000 1.019 106 M CA -0.479 54.975 55.300 0.257 0.000 0.922 106 M CB 2.301 34.990 32.600 0.149 0.000 1.600 106 M HN 0.358 nan 8.290 nan 0.000 0.433 107 K N 3.939 124.288 120.400 -0.085 0.000 2.183 107 K HA 0.635 4.956 4.320 0.001 0.000 0.274 107 K C -1.266 175.160 176.600 -0.291 0.000 1.009 107 K CA -0.468 55.487 56.287 -0.554 0.000 0.888 107 K CB 0.999 33.023 32.500 -0.794 0.000 1.078 107 K HN 0.702 nan 8.250 nan 0.000 0.459 108 L N 4.226 125.281 121.223 -0.280 0.000 2.399 108 L HA 0.252 4.592 4.340 0.001 0.000 0.266 108 L C 1.434 178.220 176.870 -0.141 0.000 1.114 108 L CA -0.518 54.236 54.840 -0.143 0.000 0.804 108 L CB 0.902 42.908 42.059 -0.088 0.000 1.146 108 L HN 0.681 nan 8.230 nan 0.000 0.451 109 K N 0.743 121.091 120.400 -0.086 0.000 2.148 109 K HA -0.033 4.288 4.320 0.001 0.000 0.204 109 K C -0.097 176.464 176.600 -0.065 0.000 1.050 109 K CA 1.319 57.563 56.287 -0.071 0.000 0.942 109 K CB 0.132 32.604 32.500 -0.046 0.000 0.724 109 K HN 0.506 nan 8.250 nan 0.000 0.446 110 K N 0.035 120.400 120.400 -0.059 0.000 2.482 110 K HA 0.331 4.651 4.320 0.001 0.000 0.257 110 K C -2.887 173.680 176.600 -0.056 0.000 0.969 110 K CA -2.261 53.995 56.287 -0.052 0.000 0.842 110 K CB 1.669 34.148 32.500 -0.035 0.000 1.359 110 K HN -0.288 nan 8.250 nan 0.000 0.441 111 P HA 0.002 nan 4.420 nan 0.000 0.267 111 P C -0.672 176.592 177.300 -0.060 0.000 1.205 111 P CA -0.392 62.666 63.100 -0.070 0.000 0.765 111 P CB 0.615 32.256 31.700 -0.099 0.000 0.828 112 V N 3.225 123.123 119.914 -0.027 0.000 2.607 112 V HA 0.505 4.626 4.120 0.001 0.000 0.289 112 V C 0.089 176.142 176.094 -0.069 0.000 1.053 112 V CA -0.507 61.800 62.300 0.012 0.000 0.996 112 V CB 0.808 32.694 31.823 0.107 0.000 0.995 112 V HN 0.693 nan 8.190 nan 0.000 0.476 113 A N 6.505 129.304 122.820 -0.035 0.000 2.328 113 A HA 0.664 4.985 4.320 0.001 0.000 0.284 113 A C -0.456 177.182 177.584 0.090 0.000 1.160 113 A CA -0.397 51.586 52.037 -0.090 0.000 0.818 113 A CB 0.038 19.020 19.000 -0.030 0.000 1.087 113 A HN 0.655 nan 8.150 nan 0.000 0.504 114 F N 1.568 121.538 119.950 0.034 0.000 2.406 114 F HA 0.533 5.060 4.527 0.001 0.000 0.327 114 F C 1.301 177.132 175.800 0.052 0.000 1.153 114 F CA -0.079 57.949 58.000 0.047 0.000 1.218 114 F CB 0.824 39.844 39.000 0.034 0.000 1.215 114 F HN 0.772 nan 8.300 nan 0.000 0.570 115 S N -0.664 115.189 115.700 0.255 0.000 2.757 115 S HA 0.314 4.784 4.470 0.001 0.000 0.285 115 S C -0.001 174.565 174.600 -0.057 0.000 1.196 115 S CA -0.774 57.484 58.200 0.097 0.000 0.856 115 S CB 1.204 64.486 63.200 0.138 0.000 1.212 115 S HN 0.348 nan 8.310 nan 0.000 0.516 116 D N -0.037 120.159 120.400 -0.340 0.000 2.263 116 D HA 0.042 4.682 4.640 0.001 0.000 0.208 116 D C 0.698 176.599 176.300 -0.665 0.000 0.971 116 D CA 1.509 55.132 54.000 -0.628 0.000 0.867 116 D CB -0.262 39.930 40.800 -1.013 0.000 0.929 116 D HN 0.597 nan 8.370 nan 0.000 0.492 117 Y N -0.699 119.588 120.300 -0.021 0.000 2.444 117 Y HA 0.365 4.915 4.550 0.001 0.000 0.249 117 Y C 0.739 176.622 175.900 -0.028 0.000 1.134 117 Y CA -0.249 57.823 58.100 -0.047 0.000 1.261 117 Y CB 0.899 39.340 38.460 -0.032 0.000 1.143 117 Y HN -0.197 nan 8.280 nan 0.000 0.523 118 I N 0.546 121.179 120.570 0.105 0.000 2.468 118 I HA 0.338 4.508 4.170 0.001 0.000 0.284 118 I C -1.342 174.819 176.117 0.073 0.000 1.038 118 I CA -0.490 60.886 61.300 0.127 0.000 1.083 118 I CB 1.658 39.789 38.000 0.219 0.000 1.223 118 I HN 0.071 nan 8.210 nan 0.000 0.443 119 H N 7.218 126.198 119.070 -0.149 0.000 3.129 119 H HA 0.365 4.922 4.556 0.001 0.000 0.342 119 H C -2.915 172.355 175.328 -0.097 0.000 1.092 119 H CA -0.905 54.943 56.048 -0.333 0.000 1.310 119 H CB 3.014 32.665 29.762 -0.185 0.000 1.932 119 H HN 0.221 nan 8.280 nan 0.000 0.507 120 P HA 0.072 nan 4.420 nan 0.000 0.274 120 P C -0.548 176.818 177.300 0.110 0.000 1.231 120 P CA -0.273 62.782 63.100 -0.076 0.000 0.790 120 P CB 1.669 33.236 31.700 -0.222 0.000 0.951 121 V N 2.788 122.662 119.914 -0.067 0.000 2.863 121 V HA 0.217 4.338 4.120 0.001 0.000 0.307 121 V C -0.001 175.902 176.094 -0.318 0.000 1.061 121 V CA -0.456 61.516 62.300 -0.547 0.000 1.024 121 V CB 1.129 32.305 31.823 -1.079 0.000 1.049 121 V HN 0.697 nan 8.190 nan 0.000 0.471 122 C N 5.634 124.687 119.300 -0.411 0.000 2.604 122 C HA 0.443 4.904 4.460 0.001 0.000 0.396 122 C C 0.246 175.195 174.990 -0.068 0.000 1.282 122 C CA -0.846 57.986 59.018 -0.310 0.000 2.292 122 C CB -0.349 26.922 27.740 -0.783 0.000 2.633 122 C HN 0.709 nan 8.230 nan 0.000 0.620 123 L N 4.303 125.585 121.223 0.099 0.000 2.325 123 L HA 0.417 4.758 4.340 0.001 0.000 0.279 123 L C -1.888 175.209 176.870 0.377 0.000 1.054 123 L CA -1.416 53.556 54.840 0.219 0.000 0.804 123 L CB 0.845 42.999 42.059 0.159 0.000 1.200 123 L HN 0.442 nan 8.230 nan 0.000 0.436 124 P HA 0.136 nan 4.420 nan 0.000 0.274 124 P C -1.524 175.856 177.300 0.134 0.000 1.237 124 P CA -0.430 62.729 63.100 0.098 0.000 0.793 124 P CB 0.697 32.378 31.700 -0.032 0.000 0.977 125 D N -0.845 119.510 120.400 -0.075 0.000 2.440 125 D HA 0.261 4.901 4.640 0.001 0.000 0.258 125 D C 1.333 177.292 176.300 -0.568 0.000 1.092 125 D CA -0.934 53.015 54.000 -0.086 0.000 1.016 125 D CB 0.762 41.534 40.800 -0.045 0.000 1.141 125 D HN 0.246 nan 8.370 nan 0.000 0.552 126 R N -0.370 119.724 120.500 -0.677 0.000 2.119 126 R HA -0.247 4.094 4.340 0.001 0.000 0.246 126 R C 1.067 177.023 176.300 -0.573 0.000 1.146 126 R CA 1.797 57.306 56.100 -0.985 0.000 0.962 126 R CB -0.048 30.064 30.300 -0.313 0.000 0.863 126 R HN 0.499 nan 8.270 nan 0.000 0.442 127 E N -0.156 119.834 120.200 -0.351 0.000 2.072 127 E HA -0.015 4.336 4.350 0.001 0.000 0.190 127 E C 0.274 176.707 176.600 -0.279 0.000 0.982 127 E CA 1.099 57.350 56.400 -0.248 0.000 0.803 127 E CB -0.085 29.514 29.700 -0.168 0.000 0.755 127 E HN 0.178 nan 8.360 nan 0.000 0.453 128 T N 1.889 116.234 114.554 -0.347 0.000 2.765 128 T HA 0.125 4.476 4.350 0.001 0.000 0.284 128 T C 0.894 175.379 174.700 -0.359 0.000 0.946 128 T CA 0.508 62.364 62.100 -0.406 0.000 1.185 128 T CB 0.003 68.482 68.868 -0.647 0.000 0.887 128 T HN 0.215 nan 8.240 nan 0.000 0.532 129 L N 1.334 122.485 121.223 -0.120 0.000 2.208 129 L HA -0.146 4.194 4.340 0.001 0.000 0.478 129 L C 0.686 177.475 176.870 -0.136 0.000 0.724 129 L CA 0.425 55.254 54.840 -0.018 0.000 2.975 129 L CB -0.973 41.056 42.059 -0.051 0.000 0.837 129 L HN 0.512 nan 8.230 nan 0.000 0.703 130 L N 2.774 123.844 121.223 -0.255 0.000 2.384 130 L HA 0.169 4.509 4.340 0.001 0.000 0.258 130 L C 0.261 176.909 176.870 -0.371 0.000 1.266 130 L CA 0.695 55.325 54.840 -0.351 0.000 1.162 130 L CB 0.045 41.867 42.059 -0.396 0.000 1.375 130 L HN 0.193 nan 8.230 nan 0.000 0.420 131 Q N 1.707 121.221 119.800 -0.476 0.000 2.347 131 Q HA 0.512 4.853 4.340 0.001 0.000 0.271 131 Q C -0.287 175.475 176.000 -0.397 0.000 1.064 131 Q CA -0.860 54.603 55.803 -0.566 0.000 0.800 131 Q CB 2.695 30.784 28.738 -1.081 0.000 1.304 131 Q HN 0.542 nan 8.270 nan 0.000 0.438 132 A N 0.990 123.659 122.820 -0.251 0.000 2.584 132 A HA 0.338 4.659 4.320 0.001 0.000 0.239 132 A C 1.259 178.812 177.584 -0.053 0.000 1.043 132 A CA 1.454 53.409 52.037 -0.137 0.000 0.756 132 A CB -0.638 18.296 19.000 -0.110 0.000 0.963 132 A HN 1.100 nan 8.150 nan 0.000 0.511 133 G N 1.079 109.889 108.800 0.017 0.000 2.317 133 G HA2 -0.240 3.721 3.960 0.001 0.000 0.227 133 G HA3 -0.240 3.721 3.960 0.001 0.000 0.227 133 G C 0.173 175.198 174.900 0.209 0.000 1.042 133 G CA 0.301 45.465 45.100 0.107 0.000 0.623 133 G HN 0.861 nan 8.290 nan 0.000 0.509 134 Y N 2.306 122.575 120.300 -0.052 0.000 2.620 134 Y HA 0.470 5.021 4.550 0.001 0.000 0.330 134 Y C 1.236 177.117 175.900 -0.032 0.000 1.186 134 Y CA -0.231 57.838 58.100 -0.052 0.000 1.467 134 Y CB 0.467 38.881 38.460 -0.076 0.000 1.262 134 Y HN 0.178 nan 8.280 nan 0.000 0.550 135 K N 1.967 122.407 120.400 0.067 0.000 2.156 135 K HA 0.617 4.937 4.320 0.001 0.000 0.271 135 K C 0.420 176.995 176.600 -0.042 0.000 0.995 135 K CA -0.437 55.862 56.287 0.020 0.000 0.890 135 K CB 1.342 33.837 32.500 -0.008 0.000 1.073 135 K HN 0.865 nan 8.250 nan 0.000 0.454 136 G N 1.286 109.981 108.800 -0.175 0.000 3.108 136 G HA2 0.543 4.504 3.960 0.001 0.000 0.268 136 G HA3 0.543 4.504 3.960 0.001 0.000 0.268 136 G C -1.322 173.201 174.900 -0.629 0.000 1.361 136 G CA -0.587 44.133 45.100 -0.634 0.000 1.047 136 G HN 0.503 nan 8.290 nan 0.000 0.540 137 R N -0.890 119.211 120.500 -0.664 0.000 2.628 137 R HA 0.602 4.943 4.340 0.001 0.000 0.288 137 R C -1.705 174.451 176.300 -0.241 0.000 0.980 137 R CA -0.429 55.506 56.100 -0.276 0.000 0.891 137 R CB 2.228 32.505 30.300 -0.037 0.000 1.188 137 R HN 0.338 nan 8.270 nan 0.000 0.450 138 V N 3.082 122.954 119.914 -0.070 0.000 2.540 138 V HA 0.519 4.639 4.120 0.001 0.000 0.302 138 V C -0.263 175.846 176.094 0.024 0.000 1.035 138 V CA -0.669 61.674 62.300 0.072 0.000 0.873 138 V CB 1.882 33.842 31.823 0.228 0.000 0.992 138 V HN 0.979 nan 8.190 nan 0.000 0.428 139 T N 0.681 115.241 114.554 0.010 0.000 2.893 139 T HA 0.964 5.315 4.350 0.001 0.000 0.291 139 T C -0.128 174.491 174.700 -0.136 0.000 1.028 139 T CA -0.404 61.634 62.100 -0.103 0.000 0.995 139 T CB 2.156 70.925 68.868 -0.166 0.000 1.051 139 T HN 1.378 nan 8.240 nan 0.000 0.470 140 G N -0.161 108.474 108.800 -0.275 0.000 2.368 140 G HA2 0.416 4.377 3.960 0.001 0.000 0.293 140 G HA3 0.416 4.377 3.960 0.001 0.000 0.293 140 G C -1.257 173.450 174.900 -0.322 0.000 1.467 140 G CA -0.864 44.076 45.100 -0.266 0.000 0.804 140 G HN 0.666 nan 8.290 nan 0.000 0.535 141 W N 1.110 122.430 121.300 0.034 0.000 3.102 141 W HA 0.387 5.048 4.660 0.001 0.000 0.401 141 W C 1.012 177.551 176.519 0.035 0.000 1.070 141 W CA -0.157 57.200 57.345 0.020 0.000 1.921 141 W CB 0.883 30.356 29.460 0.022 0.000 1.118 141 W HN 0.792 nan 8.180 nan 0.000 0.647 142 G N 0.986 109.905 108.800 0.198 0.000 2.621 142 G HA2 0.068 4.028 3.960 0.001 0.000 0.271 142 G HA3 0.068 4.028 3.960 0.001 0.000 0.271 142 G C 0.169 175.137 174.900 0.113 0.000 1.236 142 G CA -0.681 44.510 45.100 0.152 0.000 0.958 142 G HN 0.071 nan 8.290 nan 0.000 0.512 143 N N -0.852 117.904 118.700 0.093 0.000 2.294 143 N HA -0.052 4.689 4.740 0.001 0.000 0.248 143 N C 1.156 176.704 175.510 0.064 0.000 1.242 143 N CA -0.179 52.915 53.050 0.073 0.000 0.848 143 N CB 0.864 39.389 38.487 0.063 0.000 1.084 143 N HN 0.289 nan 8.380 nan 0.000 0.457 144 L N 1.198 122.454 121.223 0.055 0.000 2.558 144 L HA 0.110 4.451 4.340 0.001 0.000 0.225 144 L C 0.395 177.289 176.870 0.041 0.000 1.128 144 L CA 0.874 55.741 54.840 0.045 0.000 0.868 144 L CB -0.158 41.925 42.059 0.040 0.000 1.006 144 L HN 0.463 nan 8.230 nan 0.000 0.454 145 K N -0.492 119.933 120.400 0.041 0.000 2.551 145 K HA 0.252 4.572 4.320 0.001 0.000 0.269 145 K C -0.694 175.929 176.600 0.038 0.000 0.949 145 K CA -0.759 55.550 56.287 0.037 0.000 0.849 145 K CB 2.563 35.082 32.500 0.031 0.000 1.411 145 K HN -0.156 nan 8.250 nan 0.000 0.432 151 Q N 0.987 120.815 119.800 0.048 0.000 2.372 151 Q HA 0.520 4.861 4.340 0.001 0.000 0.273 151 Q C -2.857 173.182 176.000 0.066 0.000 1.078 151 Q CA -1.812 54.029 55.803 0.063 0.000 0.806 151 Q CB 3.348 32.124 28.738 0.063 0.000 1.332 151 Q HN 0.192 nan 8.270 nan 0.000 0.435 152 P HA 0.096 nan 4.420 nan 0.000 0.282 152 P C 0.017 177.372 177.300 0.091 0.000 1.249 152 P CA -0.221 62.927 63.100 0.081 0.000 0.806 152 P CB 1.806 33.558 31.700 0.086 0.000 0.984 153 S N 1.634 117.369 115.700 0.059 0.000 2.357 153 S HA 0.019 4.490 4.470 0.001 0.000 0.221 153 S C 0.879 175.510 174.600 0.052 0.000 1.031 153 S CA 0.962 59.191 58.200 0.049 0.000 0.982 153 S CB -0.403 62.817 63.200 0.034 0.000 0.853 153 S HN 0.449 nan 8.310 nan 0.000 0.458 154 V N -0.276 119.644 119.914 0.010 0.000 2.960 154 V HA 0.665 4.786 4.120 0.001 0.000 0.315 154 V C -0.122 175.903 176.094 -0.116 0.000 1.087 154 V CA -1.508 60.714 62.300 -0.130 0.000 0.982 154 V CB 1.110 32.685 31.823 -0.413 0.000 1.039 154 V HN 0.277 nan 8.190 nan 0.000 0.437 155 L N 2.899 123.974 121.223 -0.248 0.000 2.693 155 L HA 0.123 4.463 4.340 0.001 0.000 0.292 155 L C 0.259 176.901 176.870 -0.380 0.000 1.243 155 L CA 1.399 55.862 54.840 -0.628 0.000 0.903 155 L CB -0.267 41.406 42.059 -0.643 0.000 1.160 155 L HN 0.857 nan 8.230 nan 0.000 0.496 156 Q N 3.670 123.258 119.800 -0.352 0.000 2.257 156 Q HA 0.636 4.977 4.340 0.001 0.000 0.262 156 Q C -1.081 174.821 176.000 -0.164 0.000 0.997 156 Q CA -0.576 55.119 55.803 -0.180 0.000 0.873 156 Q CB 2.317 30.994 28.738 -0.103 0.000 1.312 156 Q HN 0.561 nan 8.270 nan 0.000 0.450 157 V N 1.081 120.941 119.914 -0.091 0.000 2.841 157 V HA 0.747 4.867 4.120 0.001 0.000 0.310 157 V C -1.521 174.564 176.094 -0.015 0.000 1.090 157 V CA -0.651 61.609 62.300 -0.067 0.000 0.930 157 V CB 2.278 34.054 31.823 -0.078 0.000 1.014 157 V HN 0.528 nan 8.190 nan 0.000 0.425 158 V N 6.070 125.988 119.914 0.007 0.000 2.888 158 V HA 0.679 4.800 4.120 0.001 0.000 0.309 158 V C -1.224 174.892 176.094 0.035 0.000 1.114 158 V CA -0.689 61.639 62.300 0.045 0.000 0.940 158 V CB 2.714 34.586 31.823 0.082 0.000 1.021 158 V HN 0.990 nan 8.190 nan 0.000 0.426 159 N N 5.652 124.386 118.700 0.057 0.000 2.421 159 N HA 0.739 5.480 4.740 0.001 0.000 0.285 159 N C -1.204 174.328 175.510 0.036 0.000 1.027 159 N CA -0.189 52.877 53.050 0.026 0.000 0.918 159 N CB 1.946 40.465 38.487 0.052 0.000 1.152 159 N HN 0.589 nan 8.380 nan 0.000 0.485 160 L N 2.283 123.475 121.223 -0.051 0.000 2.445 160 L HA 0.526 4.867 4.340 0.001 0.000 0.262 160 L C -2.467 174.322 176.870 -0.134 0.000 0.974 160 L CA -1.838 52.891 54.840 -0.185 0.000 0.822 160 L CB 3.423 45.462 42.059 -0.034 0.000 1.339 160 L HN 0.279 nan 8.230 nan 0.000 0.409 161 P HA 0.268 nan 4.420 nan 0.000 0.284 161 P C -0.518 176.761 177.300 -0.035 0.000 1.253 161 P CA -0.298 62.740 63.100 -0.103 0.000 0.800 161 P CB 1.141 32.761 31.700 -0.134 0.000 0.961 162 I N 1.983 122.565 120.570 0.021 0.000 2.648 162 I HA 0.050 4.220 4.170 0.001 0.000 0.284 162 I C 0.617 176.673 176.117 -0.101 0.000 1.153 162 I CA 0.039 61.308 61.300 -0.052 0.000 1.426 162 I CB 0.491 38.420 38.000 -0.118 0.000 1.381 162 I HN 0.050 nan 8.210 nan 0.000 0.571 163 V N 5.774 125.590 119.914 -0.163 0.000 2.630 163 V HA 0.195 4.315 4.120 0.001 0.000 0.305 163 V C -0.030 175.944 176.094 -0.200 0.000 1.046 163 V CA -0.882 61.276 62.300 -0.237 0.000 0.934 163 V CB 1.771 33.298 31.823 -0.493 0.000 1.003 163 V HN 0.647 nan 8.190 nan 0.000 0.451 164 E N 3.023 123.124 120.200 -0.165 0.000 2.481 164 E HA 0.025 4.375 4.350 0.001 0.000 0.263 164 E C 1.184 177.724 176.600 -0.100 0.000 0.992 164 E CA 0.093 56.425 56.400 -0.113 0.000 0.938 164 E CB 0.321 29.970 29.700 -0.085 0.000 0.933 164 E HN 0.371 nan 8.360 nan 0.000 0.453 165 R N 3.537 124.005 120.500 -0.053 0.000 2.083 165 R HA -0.128 4.213 4.340 0.001 0.000 0.237 165 R C -0.848 175.454 176.300 0.003 0.000 1.137 165 R CA 1.560 57.654 56.100 -0.011 0.000 0.951 165 R CB -1.794 28.515 30.300 0.015 0.000 0.851 165 R HN 0.483 nan 8.270 nan 0.000 0.434 166 P HA -0.096 nan 4.420 nan 0.000 0.215 166 P C 1.769 179.076 177.300 0.012 0.000 1.157 166 P CA 0.975 64.082 63.100 0.012 0.000 0.868 166 P CB -0.118 31.584 31.700 0.004 0.000 0.788 167 V N -0.424 119.471 119.914 -0.031 0.000 2.282 167 V HA -0.327 3.794 4.120 0.001 0.000 0.249 167 V C 2.588 178.647 176.094 -0.057 0.000 1.057 167 V CA 2.142 64.410 62.300 -0.054 0.000 1.032 167 V CB -1.607 30.127 31.823 -0.149 0.000 0.645 167 V HN 0.218 nan 8.190 nan 0.000 0.447 168 c N -0.092 118.438 118.600 -0.115 0.000 2.393 168 c HA -0.213 4.358 4.570 0.001 0.000 0.276 168 c C 2.767 177.013 174.090 0.260 0.000 1.215 168 c CA 1.350 57.677 56.329 -0.003 0.000 1.743 168 c CB -1.086 41.402 42.510 -0.036 0.000 2.044 168 c HN 0.552 nan 8.230 nan 0.000 0.464 169 K N 0.501 121.014 120.400 0.190 0.000 2.063 169 K HA -0.153 4.168 4.320 0.001 0.000 0.208 169 K C 1.343 178.034 176.600 0.152 0.000 1.048 169 K CA 1.633 58.026 56.287 0.177 0.000 0.928 169 K CB -0.321 32.248 32.500 0.115 0.000 0.713 169 K HN 0.459 nan 8.250 nan 0.000 0.442 170 D N 0.087 120.562 120.400 0.126 0.000 2.371 170 D HA -0.070 4.570 4.640 0.001 0.000 0.221 170 D C 1.648 178.039 176.300 0.152 0.000 0.986 170 D CA 0.823 54.892 54.000 0.115 0.000 0.899 170 D CB 0.076 40.928 40.800 0.087 0.000 0.902 170 D HN 0.195 nan 8.370 nan 0.000 0.530 171 S N -1.747 114.086 115.700 0.221 0.000 2.558 171 S HA 0.064 4.535 4.470 0.001 0.000 0.217 171 S C 0.908 175.650 174.600 0.238 0.000 0.975 171 S CA -0.073 58.289 58.200 0.272 0.000 0.912 171 S CB 0.532 64.002 63.200 0.451 0.000 0.776 171 S HN 0.056 nan 8.310 nan 0.000 0.526 172 T N 0.043 114.723 114.554 0.211 0.000 2.853 172 T HA 0.477 4.827 4.350 0.001 0.000 0.311 172 T C -0.143 174.619 174.700 0.105 0.000 1.307 172 T CA -0.805 61.400 62.100 0.176 0.000 1.019 172 T CB 1.595 70.604 68.868 0.235 0.000 1.264 172 T HN 0.146 nan 8.240 nan 0.000 0.497 173 R N 1.455 121.990 120.500 0.060 0.000 2.280 173 R HA 0.284 4.624 4.340 0.001 0.000 0.195 173 R C 0.709 176.994 176.300 -0.025 0.000 0.935 173 R CA -0.061 56.049 56.100 0.016 0.000 1.033 173 R CB 0.134 30.434 30.300 0.001 0.000 0.964 173 R HN 0.445 nan 8.270 nan 0.000 0.489 174 I N 2.128 122.669 120.570 -0.050 0.000 2.692 174 I HA -0.014 4.157 4.170 0.001 0.000 0.284 174 I C 0.821 176.891 176.117 -0.078 0.000 1.159 174 I CA 0.026 61.237 61.300 -0.148 0.000 1.423 174 I CB 0.431 38.208 38.000 -0.373 0.000 1.380 174 I HN 0.047 nan 8.210 nan 0.000 0.580 175 R N 6.197 126.637 120.500 -0.100 0.000 2.296 175 R HA 0.242 4.583 4.340 0.001 0.000 0.323 175 R C -0.684 175.604 176.300 -0.020 0.000 1.067 175 R CA -0.559 55.512 56.100 -0.048 0.000 0.946 175 R CB 0.336 30.598 30.300 -0.063 0.000 0.991 175 R HN 0.354 nan 8.270 nan 0.000 0.448 176 I N 4.674 125.273 120.570 0.048 0.000 2.395 176 I HA 0.116 4.287 4.170 0.001 0.000 0.289 176 I C 1.032 177.205 176.117 0.093 0.000 1.023 176 I CA -0.062 61.309 61.300 0.117 0.000 1.350 176 I CB 1.050 39.168 38.000 0.197 0.000 1.409 176 I HN 0.705 nan 8.210 nan 0.000 0.507 177 T N 0.724 115.340 114.554 0.103 0.000 2.937 177 T HA 0.352 4.702 4.350 0.001 0.000 0.283 177 T C 0.625 175.375 174.700 0.083 0.000 1.012 177 T CA -0.672 61.467 62.100 0.065 0.000 0.997 177 T CB 1.729 70.618 68.868 0.035 0.000 1.136 177 T HN 0.438 nan 8.240 nan 0.000 0.551 178 D N 0.420 120.842 120.400 0.038 0.000 2.371 178 D HA -0.015 4.625 4.640 0.001 0.000 0.221 178 D C 0.924 177.214 176.300 -0.016 0.000 0.986 178 D CA 0.495 54.502 54.000 0.011 0.000 0.899 178 D CB -0.096 40.683 40.800 -0.035 0.000 0.902 178 D HN 0.468 nan 8.370 nan 0.000 0.530 179 N N 0.096 118.813 118.700 0.028 0.000 2.370 179 N HA 0.070 4.811 4.740 0.001 0.000 0.198 179 N C 0.188 175.817 175.510 0.198 0.000 1.156 179 N CA 0.244 53.332 53.050 0.063 0.000 0.839 179 N CB 0.524 39.019 38.487 0.013 0.000 0.989 179 N HN 0.281 nan 8.380 nan 0.000 0.468 180 M N 0.176 119.920 119.600 0.240 0.000 2.550 180 M HA 0.469 4.949 4.480 0.001 0.000 0.292 180 M C -1.202 175.289 176.300 0.318 0.000 1.221 180 M CA -1.033 54.415 55.300 0.247 0.000 0.873 180 M CB 2.507 35.287 32.600 0.301 0.000 1.727 180 M HN -0.064 nan 8.290 nan 0.000 0.459 181 F N -0.027 120.001 119.950 0.131 0.000 2.629 181 F HA 0.910 5.437 4.527 0.001 0.000 0.316 181 F C -0.802 174.879 175.800 -0.199 0.000 1.081 181 F CA -1.408 56.575 58.000 -0.028 0.000 0.954 181 F CB 0.842 39.779 39.000 -0.105 0.000 1.337 181 F HN 0.816 nan 8.300 nan 0.000 0.474 182 c N 1.703 120.124 118.600 -0.299 0.000 2.562 182 c HA 1.020 5.590 4.570 0.001 0.000 0.332 182 c C -0.414 173.521 174.090 -0.259 0.000 1.201 182 c CA -0.051 55.896 56.329 -0.638 0.000 1.803 182 c CB 0.654 42.341 42.510 -1.372 0.000 2.328 182 c HN 1.482 nan 8.230 nan 0.000 0.500 183 A N 1.613 124.341 122.820 -0.153 0.000 2.520 183 A HA 0.734 5.054 4.320 0.001 0.000 0.298 183 A C -1.508 176.131 177.584 0.093 0.000 1.051 183 A CA -0.449 51.557 52.037 -0.052 0.000 0.690 183 A CB 0.650 19.600 19.000 -0.083 0.000 1.281 183 A HN 0.889 nan 8.150 nan 0.000 0.402 184 Y N 1.155 121.572 120.300 0.196 0.000 2.301 184 Y HA 0.272 4.823 4.550 0.001 0.000 0.328 184 Y C 1.563 177.584 175.900 0.202 0.000 1.242 184 Y CA 0.093 58.292 58.100 0.165 0.000 1.323 184 Y CB 1.103 39.617 38.460 0.090 0.000 1.266 184 Y HN 0.727 nan 8.280 nan 0.000 0.527 185 K N 1.205 121.832 120.400 0.378 0.000 2.400 185 K HA 0.028 4.348 4.320 0.001 0.000 0.194 185 K C 0.076 176.772 176.600 0.160 0.000 1.033 185 K CA 0.125 56.581 56.287 0.281 0.000 1.021 185 K CB -0.003 32.648 32.500 0.251 0.000 0.808 185 K HN 0.620 nan 8.250 nan 0.000 0.505 186 K N 1.169 121.362 120.400 -0.344 0.000 2.355 186 K HA -0.261 4.059 4.320 0.001 0.000 0.431 186 K C -0.038 176.369 176.600 -0.321 0.000 1.858 186 K CA 1.189 57.173 56.287 -0.505 0.000 1.425 186 K CB -0.152 31.706 32.500 -1.070 0.000 1.203 186 K HN 0.223 nan 8.250 nan 0.000 0.676 187 R N -0.759 119.684 120.500 -0.094 0.000 3.003 187 R HA 0.762 5.103 4.340 0.001 0.000 0.251 187 R C -0.447 176.007 176.300 0.257 0.000 1.265 187 R CA -0.752 55.432 56.100 0.140 0.000 1.026 187 R CB 2.110 32.445 30.300 0.058 0.000 1.307 187 R HN 0.892 nan 8.270 nan 0.000 0.475 188 G N 0.706 109.620 108.800 0.191 0.000 2.453 188 G HA2 0.248 4.208 3.960 0.001 0.000 0.665 188 G HA3 0.248 4.208 3.960 0.001 0.000 0.665 188 G C -2.047 172.938 174.900 0.142 0.000 1.411 188 G CA -0.650 44.547 45.100 0.161 0.000 0.889 188 G HN 0.561 nan 8.290 nan 0.000 0.651 189 D N -0.592 119.878 120.400 0.116 0.000 2.685 189 D HA 0.704 5.345 4.640 0.001 0.000 0.236 189 D C 0.435 176.801 176.300 0.110 0.000 1.233 189 D CA 0.665 54.732 54.000 0.113 0.000 0.760 189 D CB 1.744 42.589 40.800 0.074 0.000 1.410 189 D HN 1.295 nan 8.370 nan 0.000 0.439 190 A N 0.627 123.523 122.820 0.125 0.000 2.448 190 A HA 0.503 4.824 4.320 0.001 0.000 0.239 190 A C 0.332 177.958 177.584 0.071 0.000 1.080 190 A CA 0.038 52.134 52.037 0.099 0.000 0.779 190 A CB 0.233 19.277 19.000 0.074 0.000 1.026 190 A HN 0.643 nan 8.150 nan 0.000 0.499 191 c N -0.148 118.497 118.600 0.074 0.000 3.321 191 c HA 0.558 5.128 4.570 0.001 0.000 0.363 191 c C 0.161 174.302 174.090 0.085 0.000 1.705 191 c CA -0.541 55.831 56.329 0.071 0.000 1.298 191 c CB 0.964 43.513 42.510 0.065 0.000 2.086 191 c HN 1.019 nan 8.230 nan 0.000 0.438 192 E N 0.084 120.333 120.200 0.082 0.000 2.558 192 E HA 0.339 4.690 4.350 0.001 0.000 0.255 192 E C 1.026 177.690 176.600 0.106 0.000 0.968 192 E CA 1.539 57.994 56.400 0.092 0.000 0.939 192 E CB 0.022 29.767 29.700 0.075 0.000 0.921 192 E HN 1.308 nan 8.360 nan 0.000 0.477 193 G N 4.491 113.364 108.800 0.123 0.000 2.234 193 G HA2 -0.237 3.724 3.960 0.001 0.000 0.235 193 G HA3 -0.237 3.724 3.960 0.001 0.000 0.235 193 G C 0.623 175.622 174.900 0.165 0.000 0.997 193 G CA 0.261 45.446 45.100 0.141 0.000 0.623 193 G HN 0.666 nan 8.290 nan 0.000 0.514 194 D N 0.993 121.479 120.400 0.144 0.000 2.333 194 D HA 0.198 4.839 4.640 0.001 0.000 0.208 194 D C 1.417 177.799 176.300 0.137 0.000 0.984 194 D CA 0.735 54.816 54.000 0.135 0.000 0.873 194 D CB 0.142 41.007 40.800 0.108 0.000 0.935 194 D HN 0.384 nan 8.370 nan 0.000 0.521 195 S N -0.719 115.069 115.700 0.147 0.000 2.568 195 S HA 0.347 4.818 4.470 0.001 0.000 0.282 195 S C 1.576 176.225 174.600 0.081 0.000 1.338 195 S CA 0.603 58.892 58.200 0.149 0.000 1.045 195 S CB 1.232 64.612 63.200 0.300 0.000 0.873 195 S HN 0.436 nan 8.310 nan 0.000 0.516 196 G N 1.589 110.419 108.800 0.049 0.000 2.284 196 G HA2 -0.201 3.760 3.960 0.001 0.000 0.247 196 G HA3 -0.201 3.760 3.960 0.001 0.000 0.247 196 G C 0.466 175.443 174.900 0.128 0.000 1.012 196 G CA -0.008 45.121 45.100 0.049 0.000 0.618 196 G HN 1.130 nan 8.290 nan 0.000 0.521 197 G N 1.028 109.919 108.800 0.152 0.000 2.651 197 G HA2 0.571 4.532 3.960 0.001 0.000 0.260 197 G HA3 0.571 4.532 3.960 0.001 0.000 0.260 197 G C -2.175 172.857 174.900 0.219 0.000 1.216 197 G CA -0.168 45.038 45.100 0.178 0.000 0.913 197 G HN 0.389 nan 8.290 nan 0.000 0.535 198 P HA 0.281 nan 4.420 nan 0.000 0.290 198 P C -1.304 176.178 177.300 0.304 0.000 1.276 198 P CA -0.573 62.680 63.100 0.255 0.000 0.808 198 P CB 1.319 33.151 31.700 0.219 0.000 0.966 199 F N 5.424 125.488 119.950 0.189 0.000 2.361 199 F HA 0.400 4.928 4.527 0.001 0.000 0.364 199 F C -0.385 175.494 175.800 0.131 0.000 1.120 199 F CA -0.512 57.559 58.000 0.119 0.000 1.102 199 F CB 0.642 39.630 39.000 -0.020 0.000 1.183 199 F HN 0.179 nan 8.300 nan 0.000 0.476 200 V N 4.434 124.308 119.914 -0.067 0.000 2.919 200 V HA 0.716 4.837 4.120 0.001 0.000 0.316 200 V C -0.662 175.456 176.094 0.039 0.000 1.077 200 V CA -0.986 61.369 62.300 0.091 0.000 0.977 200 V CB 2.074 34.023 31.823 0.210 0.000 1.039 200 V HN 0.842 nan 8.190 nan 0.000 0.441 201 M N 2.257 121.943 119.600 0.144 0.000 2.501 201 M HA 0.528 5.009 4.480 0.001 0.000 0.293 201 M C -0.916 175.286 176.300 -0.162 0.000 1.192 201 M CA -0.570 54.731 55.300 0.002 0.000 0.886 201 M CB 2.806 35.395 32.600 -0.018 0.000 1.710 201 M HN 0.808 nan 8.290 nan 0.000 0.457 202 K N 1.264 121.301 120.400 -0.605 0.000 2.264 202 K HA 0.352 4.673 4.320 0.001 0.000 0.277 202 K C 0.315 176.667 176.600 -0.414 0.000 1.067 202 K CA -0.178 55.558 56.287 -0.919 0.000 0.900 202 K CB 1.414 32.985 32.500 -1.549 0.000 1.124 202 K HN 0.739 nan 8.250 nan 0.000 0.469 203 S N 4.065 119.648 115.700 -0.195 0.000 2.159 203 S HA -0.187 4.284 4.470 0.001 0.000 0.163 203 S C 0.836 175.350 174.600 -0.144 0.000 1.394 203 S CA 1.531 59.667 58.200 -0.107 0.000 2.434 203 S CB -0.312 62.907 63.200 0.031 0.000 0.341 203 S HN 1.024 nan 8.310 nan 0.000 0.348 204 N N 1.210 119.906 118.700 -0.007 0.000 2.231 204 N HA -0.320 4.421 4.740 0.001 0.000 0.232 204 N C -0.039 175.465 175.510 -0.009 0.000 1.357 204 N CA 1.779 54.835 53.050 0.009 0.000 0.795 204 N CB -2.537 35.981 38.487 0.051 0.000 1.266 204 N HN 0.713 nan 8.380 nan 0.000 0.616 205 N N -2.316 116.353 118.700 -0.051 0.000 2.714 205 N HA -0.219 4.521 4.740 0.001 0.000 0.250 205 N C -0.940 174.501 175.510 -0.114 0.000 1.117 205 N CA 1.297 54.289 53.050 -0.098 0.000 0.719 205 N CB -0.776 37.677 38.487 -0.056 0.000 1.081 205 N HN 0.627 nan 8.380 nan 0.000 0.557 206 R N -0.722 119.715 120.500 -0.106 0.000 2.474 206 R HA 0.356 4.697 4.340 0.001 0.000 0.295 206 R C -0.530 175.605 176.300 -0.275 0.000 0.980 206 R CA -0.608 55.400 56.100 -0.155 0.000 0.934 206 R CB 0.713 30.872 30.300 -0.235 0.000 1.101 206 R HN 0.123 nan 8.270 nan 0.000 0.469 207 W N 2.304 123.468 121.300 -0.226 0.000 2.287 207 W HA 0.229 4.890 4.660 0.001 0.000 0.313 207 W C -0.373 175.828 176.519 -0.530 0.000 1.267 207 W CA 0.145 57.332 57.345 -0.263 0.000 1.201 207 W CB 0.401 29.710 29.460 -0.251 0.000 1.196 207 W HN 0.411 nan 8.180 nan 0.000 0.536 208 Y N 1.226 121.502 120.300 -0.039 0.000 2.429 208 Y HA 0.211 4.762 4.550 0.001 0.000 0.342 208 Y C 0.203 176.077 175.900 -0.044 0.000 1.004 208 Y CA -1.332 56.725 58.100 -0.073 0.000 1.075 208 Y CB 1.801 40.229 38.460 -0.054 0.000 1.214 208 Y HN 0.300 nan 8.280 nan 0.000 0.455 209 Q N 3.375 123.232 119.800 0.095 0.000 2.389 209 Q HA 0.177 4.518 4.340 0.001 0.000 0.244 209 Q C 0.119 176.246 176.000 0.211 0.000 1.056 209 Q CA -0.317 55.557 55.803 0.118 0.000 0.908 209 Q CB 0.553 29.328 28.738 0.063 0.000 1.273 209 Q HN 0.761 nan 8.270 nan 0.000 0.471 210 M N 1.750 121.512 119.600 0.271 0.000 2.394 210 M HA 0.239 4.720 4.480 0.001 0.000 0.266 210 M C 0.790 177.303 176.300 0.355 0.000 1.098 210 M CA 0.616 56.058 55.300 0.237 0.000 1.149 210 M CB -0.070 32.644 32.600 0.190 0.000 1.369 210 M HN 0.557 nan 8.290 nan 0.000 0.450 211 G N 0.138 109.241 108.800 0.505 0.000 2.642 211 G HA2 0.728 4.688 3.960 0.001 0.000 0.293 211 G HA3 0.728 4.688 3.960 0.001 0.000 0.293 211 G C -1.360 173.758 174.900 0.364 0.000 1.341 211 G CA -0.589 44.768 45.100 0.429 0.000 0.916 211 G HN 0.133 nan 8.290 nan 0.000 0.474 212 I N 0.726 121.463 120.570 0.278 0.000 2.465 212 I HA 0.242 4.412 4.170 0.001 0.000 0.291 212 I C 0.030 176.270 176.117 0.206 0.000 1.014 212 I CA -1.090 60.360 61.300 0.250 0.000 1.093 212 I CB 2.309 40.412 38.000 0.173 0.000 1.267 212 I HN 0.108 nan 8.210 nan 0.000 0.431 213 V N 5.147 125.184 119.914 0.206 0.000 2.475 213 V HA -0.065 4.056 4.120 0.001 0.000 0.292 213 V C 0.923 177.003 176.094 -0.023 0.000 1.003 213 V CA 0.753 63.026 62.300 -0.046 0.000 1.120 213 V CB 0.516 32.381 31.823 0.070 0.000 0.937 213 V HN 0.974 nan 8.190 nan 0.000 0.476 214 S N 5.108 120.717 115.700 -0.151 0.000 2.877 214 S HA 0.335 4.806 4.470 0.001 0.000 0.230 214 S C -0.035 174.723 174.600 0.263 0.000 0.999 214 S CA 0.041 58.341 58.200 0.167 0.000 0.866 214 S CB 0.515 63.817 63.200 0.170 0.000 0.819 214 S HN 0.893 nan 8.310 nan 0.000 0.607 215 W N -0.323 120.932 121.300 -0.074 0.000 3.059 215 W HA 0.619 5.280 4.660 0.000 0.000 0.329 215 W C -0.661 175.864 176.519 0.010 0.000 1.246 215 W CA -0.695 56.607 57.345 -0.072 0.000 1.190 215 W CB 0.263 29.651 29.460 -0.119 0.000 1.423 215 W HN 0.400 nan 8.180 nan 0.000 0.571 216 G N 0.448 109.412 108.800 0.274 0.000 2.645 216 G HA2 0.585 4.545 3.960 0.001 0.000 0.292 216 G HA3 0.585 4.545 3.960 0.001 0.000 0.292 216 G C -1.862 173.223 174.900 0.308 0.000 1.415 216 G CA -0.833 44.399 45.100 0.219 0.000 0.785 216 G HN 0.489 nan 8.290 nan 0.000 0.483 220 c N 0.780 119.404 118.600 0.041 0.000 2.987 220 c HA 0.815 5.385 4.570 0.001 0.000 0.262 220 c C 0.388 174.495 174.090 0.028 0.000 1.531 220 c CA -0.600 55.753 56.329 0.039 0.000 1.571 220 c CB -1.805 40.732 42.510 0.046 0.000 2.381 220 c HN 0.574 nan 8.230 nan 0.000 0.519 221 R N 0.422 120.906 120.500 -0.025 0.000 2.858 221 R HA 0.134 4.474 4.340 0.001 0.000 0.252 221 R C -2.025 174.229 176.300 -0.076 0.000 1.063 221 R CA -0.610 55.471 56.100 -0.032 0.000 0.955 221 R CB 0.928 31.219 30.300 -0.016 0.000 1.259 221 R HN 0.284 nan 8.270 nan 0.000 0.477 222 D N 0.665 121.033 120.400 -0.053 0.000 2.425 222 D HA 0.197 4.837 4.640 0.001 0.000 0.247 222 D C 1.356 177.601 176.300 -0.091 0.000 1.147 222 D CA 1.933 55.893 54.000 -0.066 0.000 0.879 222 D CB 1.094 41.881 40.800 -0.022 0.000 1.179 222 D HN 0.793 nan 8.370 nan 0.000 0.456 223 G N 1.721 110.427 108.800 -0.157 0.000 2.176 223 G HA2 -0.237 3.723 3.960 0.001 0.000 0.253 223 G HA3 -0.237 3.723 3.960 0.001 0.000 0.253 223 G C 0.357 175.129 174.900 -0.214 0.000 0.979 223 G CA 0.121 45.151 45.100 -0.117 0.000 0.641 223 G HN 0.435 nan 8.290 nan 0.000 0.530 224 K N -0.700 119.442 120.400 -0.430 0.000 2.385 224 K HA 0.749 5.070 4.320 0.001 0.000 0.248 224 K C -1.035 175.156 176.600 -0.682 0.000 0.955 224 K CA -0.639 55.459 56.287 -0.317 0.000 0.816 224 K CB 1.934 34.388 32.500 -0.076 0.000 1.250 224 K HN 0.170 nan 8.250 nan 0.000 0.434 225 Y N -1.469 118.840 120.300 0.014 0.000 2.609 225 Y HA 0.465 5.015 4.550 0.001 0.000 0.342 225 Y C 0.712 176.485 175.900 -0.212 0.000 1.058 225 Y CA -1.105 56.916 58.100 -0.132 0.000 1.055 225 Y CB 1.908 40.197 38.460 -0.285 0.000 1.292 225 Y HN 0.682 nan 8.280 nan 0.000 0.476 226 G N 0.765 109.513 108.800 -0.088 0.000 2.377 226 G HA2 0.526 4.486 3.960 0.001 0.000 0.299 226 G HA3 0.526 4.486 3.960 0.001 0.000 0.299 226 G C -1.602 172.957 174.900 -0.568 0.000 1.150 226 G CA -0.226 44.736 45.100 -0.230 0.000 0.847 226 G HN 0.306 nan 8.290 nan 0.000 0.501 227 F N 0.450 119.888 119.950 -0.854 0.000 2.443 227 F HA 0.563 5.090 4.527 0.001 0.000 0.335 227 F C -0.484 174.713 175.800 -1.005 0.000 1.104 227 F CA -0.459 56.978 58.000 -0.939 0.000 1.013 227 F CB 2.098 40.141 39.000 -1.595 0.000 1.136 227 F HN 0.319 nan 8.300 nan 0.000 0.470 228 Y N 0.030 119.968 120.300 -0.604 0.000 2.462 228 Y HA 0.404 4.955 4.550 0.001 0.000 0.346 228 Y C 0.174 175.808 175.900 -0.443 0.000 0.976 228 Y CA -1.389 56.335 58.100 -0.627 0.000 1.044 228 Y CB 1.739 39.482 38.460 -1.195 0.000 1.230 228 Y HN 0.428 nan 8.280 nan 0.000 0.455 229 T N 2.700 117.241 114.554 -0.021 0.000 2.916 229 T HA -0.039 4.311 4.350 0.001 0.000 0.303 229 T C -0.221 174.592 174.700 0.190 0.000 1.025 229 T CA -0.066 62.093 62.100 0.098 0.000 1.142 229 T CB -0.088 68.855 68.868 0.126 0.000 0.947 229 T HN 0.474 nan 8.240 nan 0.000 0.544 230 H N 3.951 123.135 119.070 0.190 0.000 3.004 230 H HA 0.183 4.740 4.556 0.001 0.000 0.267 230 H C 0.864 176.344 175.328 0.252 0.000 1.165 230 H CA -0.330 55.923 56.048 0.341 0.000 1.450 230 H CB 0.287 30.231 29.762 0.302 0.000 1.488 230 H HN 0.381 nan 8.280 nan 0.000 0.478 231 V N 6.218 126.341 119.914 0.349 0.000 2.358 231 V HA -0.252 3.869 4.120 0.001 0.000 0.246 231 V C 2.144 178.430 176.094 0.320 0.000 1.047 231 V CA 1.669 64.148 62.300 0.299 0.000 1.035 231 V CB -0.818 31.159 31.823 0.256 0.000 0.658 231 V HN 0.610 nan 8.190 nan 0.000 0.452 232 F N 1.321 121.438 119.950 0.277 0.000 2.102 232 F HA -0.139 4.388 4.527 0.001 0.000 0.298 232 F C 2.567 178.511 175.800 0.239 0.000 1.105 232 F CA 1.643 59.783 58.000 0.233 0.000 1.239 232 F CB -0.410 38.702 39.000 0.186 0.000 0.991 232 F HN -0.071 nan 8.300 nan 0.000 0.474 233 R N 0.203 120.802 120.500 0.164 0.000 2.226 233 R HA -0.148 4.193 4.340 0.001 0.000 0.246 233 R C 1.538 177.770 176.300 -0.113 0.000 1.161 233 R CA 1.457 57.484 56.100 -0.122 0.000 0.997 233 R CB -0.548 29.648 30.300 -0.173 0.000 0.870 233 R HN 0.388 nan 8.270 nan 0.000 0.465 234 L N -0.253 120.973 121.223 0.006 0.000 2.769 234 L HA 0.130 4.471 4.340 0.001 0.000 0.240 234 L C 1.895 178.852 176.870 0.145 0.000 1.163 234 L CA -0.103 54.798 54.840 0.101 0.000 0.962 234 L CB 0.167 42.312 42.059 0.144 0.000 1.258 234 L HN -0.021 nan 8.230 nan 0.000 0.513 235 K N 0.954 121.327 120.400 -0.044 0.000 2.148 235 K HA -0.146 4.174 4.320 0.001 0.000 0.204 235 K C 1.767 178.359 176.600 -0.014 0.000 1.050 235 K CA 1.199 57.474 56.287 -0.021 0.000 0.942 235 K CB 0.251 32.689 32.500 -0.104 0.000 0.724 235 K HN 0.254 nan 8.250 nan 0.000 0.446 236 K N -0.597 119.783 120.400 -0.032 0.000 2.057 236 K HA -0.192 4.128 4.320 0.001 0.000 0.207 236 K C 1.744 178.363 176.600 0.031 0.000 1.049 236 K CA 1.607 57.886 56.287 -0.013 0.000 0.931 236 K CB -0.257 32.237 32.500 -0.009 0.000 0.714 236 K HN 0.279 nan 8.250 nan 0.000 0.440 237 W N 1.918 123.198 121.300 -0.033 0.000 2.358 237 W HA -0.155 4.506 4.660 0.001 0.000 0.303 237 W C 1.466 177.947 176.519 -0.063 0.000 1.208 237 W CA 1.305 58.632 57.345 -0.030 0.000 1.274 237 W CB -0.204 29.288 29.460 0.052 0.000 1.138 237 W HN -0.080 nan 8.180 nan 0.000 0.515 238 I N 0.576 121.117 120.570 -0.048 0.000 2.076 238 I HA -0.420 3.750 4.170 0.001 0.000 0.237 238 I C 2.620 178.467 176.117 -0.450 0.000 1.059 238 I CA 2.078 63.177 61.300 -0.335 0.000 1.317 238 I CB -1.001 36.972 38.000 -0.046 0.000 1.037 238 I HN 0.053 nan 8.210 nan 0.000 0.398 239 Q N 0.498 120.139 119.800 -0.264 0.000 2.133 239 Q HA -0.320 4.020 4.340 0.001 0.000 0.208 239 Q C 2.197 178.007 176.000 -0.317 0.000 0.991 239 Q CA 2.298 57.950 55.803 -0.252 0.000 0.867 239 Q CB -0.209 28.446 28.738 -0.139 0.000 0.911 239 Q HN 0.346 nan 8.270 nan 0.000 0.417 240 K N 0.043 120.250 120.400 -0.320 0.000 2.009 240 K HA -0.184 4.137 4.320 0.001 0.000 0.210 240 K C 1.910 178.244 176.600 -0.443 0.000 1.049 240 K CA 1.591 57.682 56.287 -0.328 0.000 0.929 240 K CB -0.160 32.181 32.500 -0.264 0.000 0.714 240 K HN 0.033 nan 8.250 nan 0.000 0.440 241 V N 1.418 120.944 119.914 -0.647 0.000 2.287 241 V HA -0.273 3.847 4.120 0.001 0.000 0.248 241 V C 2.331 178.077 176.094 -0.581 0.000 1.053 241 V CA 2.026 63.937 62.300 -0.649 0.000 1.027 241 V CB -0.349 30.832 31.823 -1.070 0.000 0.646 241 V HN 0.358 nan 8.190 nan 0.000 0.447 242 I N -0.132 119.977 120.570 -0.767 0.000 2.252 242 I HA -0.194 3.976 4.170 0.001 0.000 0.245 242 I C 2.250 178.171 176.117 -0.327 0.000 1.102 242 I CA 1.507 62.331 61.300 -0.794 0.000 1.385 242 I CB -0.452 37.020 38.000 -0.880 0.000 1.064 242 I HN 0.319 nan 8.210 nan 0.000 0.414 243 D N 0.294 120.514 120.400 -0.301 0.000 2.117 243 D HA -0.232 4.409 4.640 0.001 0.000 0.197 243 D C 2.046 178.215 176.300 -0.219 0.000 0.987 243 D CA 1.128 55.008 54.000 -0.201 0.000 0.829 243 D CB -0.234 40.453 40.800 -0.188 0.000 0.961 243 D HN 0.372 nan 8.370 nan 0.000 0.460 244 Q N -0.948 118.635 119.800 -0.361 0.000 2.046 244 Q HA -0.089 4.252 4.340 0.001 0.000 0.200 244 Q C 1.385 177.062 176.000 -0.538 0.000 0.975 244 Q CA 1.256 56.712 55.803 -0.578 0.000 0.836 244 Q CB -0.005 28.128 28.738 -1.008 0.000 0.896 244 Q HN 0.294 nan 8.270 nan 0.000 0.428 245 F N -0.744 119.180 119.950 -0.043 0.000 2.717 245 F HA 0.340 4.867 4.527 0.001 0.000 0.297 245 F C 1.193 177.132 175.800 0.232 0.000 1.113 245 F CA -0.228 57.827 58.000 0.091 0.000 1.319 245 F CB 0.488 39.538 39.000 0.083 0.000 1.097 245 F HN 0.057 nan 8.300 nan 0.000 0.595 246 G N 0.272 109.325 108.800 0.421 0.000 2.557 246 G HA2 0.537 4.498 3.960 0.001 0.000 0.292 246 G HA3 0.537 4.498 3.960 0.001 0.000 0.292 246 G C -0.749 174.294 174.900 0.239 0.000 1.237 246 G CA -0.240 45.155 45.100 0.491 0.000 0.978 246 G HN 0.114 nan 8.290 nan 0.000 0.498 247 E N 0.000 120.324 120.200 0.206 0.000 2.725 247 E HA 0.000 4.351 4.350 0.001 0.000 0.291 247 E CA 0.000 56.469 56.400 0.116 0.000 0.976 247 E CB 0.000 29.749 29.700 0.081 0.000 0.812 247 E HN 0.000 nan 8.360 nan 0.000 0.440