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 2c9j_1_D DATA FIRST_RESID 4 DATA SEQUENCE LDNNLSVSVY MKGNVNNHEF EYDGIGGGDP NSGQFSLKTK LRGGKPLPFS DATA SEQUENCE YDIITMGFXX XFRAFTKYPE GIADYFKGSF PEAFQWNRRI EFEDGGVINM DATA SEQUENCE SSDITYKDKV LHGDVWALGV NFPPNGPVMK NEIVMEEPAE ETLTAKNGVL DATA SEQUENCE VGFCPKAYLL KDGSYYYGHM TTFYRSKKSG QPLPGFHFIK HRLVKTKVEP DATA SEQUENCE GFKMVEQAEY ATAHVCDLPK P 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 4 L HA 0.000 nan 4.340 nan 0.000 0.249 4 L C 0.000 176.760 176.870 -0.183 0.000 1.165 4 L CA 0.000 54.658 54.840 -0.304 0.000 0.813 4 L CB 0.000 41.746 42.059 -0.522 0.000 0.961 5 D N 1.049 121.375 120.400 -0.123 0.000 2.358 5 D HA 0.112 4.706 4.640 -0.076 0.000 0.244 5 D C 0.532 176.794 176.300 -0.063 0.000 1.163 5 D CA -0.416 53.546 54.000 -0.064 0.000 0.945 5 D CB 0.925 41.715 40.800 -0.016 0.000 1.152 5 D HN 0.355 nan 8.370 nan 0.000 0.451 6 N N -0.690 117.994 118.700 -0.026 0.000 2.515 6 N HA -0.037 4.658 4.740 -0.076 0.000 0.191 6 N C -0.648 174.884 175.510 0.037 0.000 1.182 6 N CA 0.160 53.207 53.050 -0.005 0.000 0.879 6 N CB -0.205 38.285 38.487 0.005 0.000 0.984 6 N HN 0.347 nan 8.380 nan 0.000 0.453 7 N N 0.077 118.803 118.700 0.043 0.000 2.410 7 N HA 0.398 5.092 4.740 -0.076 0.000 0.287 7 N C -2.143 173.429 175.510 0.104 0.000 1.044 7 N CA -0.721 52.385 53.050 0.093 0.000 0.881 7 N CB 1.030 39.570 38.487 0.088 0.000 1.405 7 N HN -0.128 nan 8.380 nan 0.000 0.490 8 L N 2.479 123.809 121.223 0.177 0.000 2.406 8 L HA 0.617 4.912 4.340 -0.076 0.000 0.272 8 L C -0.777 176.273 176.870 0.300 0.000 0.980 8 L CA -0.298 54.664 54.840 0.203 0.000 0.831 8 L CB 1.654 43.744 42.059 0.052 0.000 1.253 8 L HN 0.501 nan 8.230 nan 0.000 0.406 9 S N 3.043 118.884 115.700 0.235 0.000 2.580 9 S HA 0.721 5.145 4.470 -0.076 0.000 0.274 9 S C -0.478 174.236 174.600 0.190 0.000 1.329 9 S CA -0.453 57.862 58.200 0.193 0.000 1.036 9 S CB 1.288 64.579 63.200 0.153 0.000 0.919 9 S HN 0.457 nan 8.310 nan 0.000 0.515 10 V N 2.654 122.637 119.914 0.115 0.000 2.709 10 V HA 0.677 4.751 4.120 -0.076 0.000 0.308 10 V C -0.270 175.870 176.094 0.077 0.000 1.062 10 V CA -0.728 61.573 62.300 0.002 0.000 0.901 10 V CB 2.119 33.810 31.823 -0.220 0.000 1.003 10 V HN 0.978 nan 8.190 nan 0.000 0.425 11 S N 3.137 118.929 115.700 0.155 0.000 2.542 11 S HA 0.904 5.328 4.470 -0.076 0.000 0.293 11 S C -1.092 173.692 174.600 0.307 0.000 1.089 11 S CA -0.818 57.556 58.200 0.289 0.000 0.961 11 S CB 2.126 65.574 63.200 0.413 0.000 1.062 11 S HN 0.913 nan 8.310 nan 0.000 0.483 12 V N 2.451 122.565 119.914 0.334 0.000 2.932 12 V HA 0.705 4.779 4.120 -0.076 0.000 0.307 12 V C -2.290 174.049 176.094 0.409 0.000 1.147 12 V CA -0.676 61.808 62.300 0.307 0.000 0.951 12 V CB 2.123 34.284 31.823 0.563 0.000 1.031 12 V HN 1.046 nan 8.190 nan 0.000 0.426 13 Y N 6.742 127.159 120.300 0.195 0.000 2.376 13 Y HA 0.778 5.283 4.550 -0.074 0.000 0.340 13 Y C -0.602 175.408 175.900 0.184 0.000 0.965 13 Y CA -0.876 57.376 58.100 0.254 0.000 1.078 13 Y CB 2.011 40.627 38.460 0.260 0.000 1.193 13 Y HN 0.770 nan 8.280 nan 0.000 0.452 14 M N 7.995 127.308 119.600 -0.480 0.000 2.259 14 M HA 0.448 4.882 4.480 -0.076 0.000 0.304 14 M C -1.830 173.961 176.300 -0.849 0.000 1.019 14 M CA -0.691 54.312 55.300 -0.495 0.000 0.922 14 M CB 1.308 33.828 32.600 -0.133 0.000 1.600 14 M HN 0.776 nan 8.290 nan 0.000 0.433 15 K N 3.284 123.196 120.400 -0.814 0.000 2.207 15 K HA 0.937 5.211 4.320 -0.076 0.000 0.255 15 K C -0.633 175.542 176.600 -0.708 0.000 0.941 15 K CA -0.864 55.001 56.287 -0.704 0.000 0.825 15 K CB 2.103 34.290 32.500 -0.523 0.000 1.119 15 K HN 0.716 nan 8.250 nan 0.000 0.430 16 G N 0.918 109.084 108.800 -1.057 0.000 2.690 16 G HA2 0.362 4.276 3.960 -0.076 0.000 0.291 16 G HA3 0.362 4.276 3.960 -0.076 0.000 0.291 16 G C -1.805 172.703 174.900 -0.653 0.000 1.403 16 G CA -0.719 43.756 45.100 -1.043 0.000 0.864 16 G HN 0.589 nan 8.290 nan 0.000 0.480 17 N N -0.020 118.611 118.700 -0.115 0.000 2.549 17 N HA 0.417 5.112 4.740 -0.076 0.000 0.290 17 N C -1.749 173.838 175.510 0.129 0.000 1.122 17 N CA -0.244 52.850 53.050 0.074 0.000 0.885 17 N CB 2.163 40.657 38.487 0.011 0.000 1.455 17 N HN 0.296 nan 8.380 nan 0.000 0.521 18 V N 3.778 123.763 119.914 0.118 0.000 2.407 18 V HA 0.362 4.437 4.120 -0.076 0.000 0.291 18 V C 0.067 176.173 176.094 0.019 0.000 1.018 18 V CA -0.747 61.469 62.300 -0.140 0.000 0.842 18 V CB 1.147 32.365 31.823 -1.007 0.000 0.996 18 V HN 0.768 nan 8.190 nan 0.000 0.426 19 N N 4.997 123.759 118.700 0.104 0.000 2.707 19 N HA -0.219 4.476 4.740 -0.076 0.000 0.253 19 N C 0.655 176.208 175.510 0.071 0.000 0.998 19 N CA 1.135 54.270 53.050 0.142 0.000 0.751 19 N CB -0.954 37.654 38.487 0.202 0.000 0.920 19 N HN 0.884 nan 8.380 nan 0.000 0.539 20 N N -2.261 116.455 118.700 0.027 0.000 2.828 20 N HA -0.235 4.459 4.740 -0.076 0.000 0.248 20 N C -1.132 174.303 175.510 -0.125 0.000 1.044 20 N CA 0.967 53.983 53.050 -0.057 0.000 0.851 20 N CB -1.155 37.270 38.487 -0.104 0.000 1.136 20 N HN 0.625 nan 8.380 nan 0.000 0.572 21 H N 1.388 120.522 119.070 0.108 0.000 2.594 21 H HA 0.267 4.777 4.556 -0.077 0.000 0.304 21 H C 0.335 175.828 175.328 0.274 0.000 1.068 21 H CA -0.048 56.111 56.048 0.184 0.000 1.308 21 H CB 0.903 30.812 29.762 0.245 0.000 1.409 21 H HN 0.163 nan 8.280 nan 0.000 0.460 22 E N 3.123 123.496 120.200 0.288 0.000 2.313 22 E HA 0.361 4.666 4.350 -0.076 0.000 0.272 22 E C -0.566 176.235 176.600 0.335 0.000 1.038 22 E CA -0.432 56.088 56.400 0.199 0.000 0.863 22 E CB 1.242 30.974 29.700 0.054 0.000 1.060 22 E HN 0.442 nan 8.360 nan 0.000 0.402 23 F N -1.122 118.888 119.950 0.100 0.000 2.713 23 F HA 0.568 5.048 4.527 -0.078 0.000 0.311 23 F C -1.248 174.558 175.800 0.009 0.000 1.141 23 F CA -1.029 57.008 58.000 0.062 0.000 0.939 23 F CB 1.423 40.503 39.000 0.133 0.000 1.325 23 F HN 0.237 nan 8.300 nan 0.000 0.453 24 E N 0.725 120.959 120.200 0.056 0.000 2.331 24 E HA 0.444 4.749 4.350 -0.076 0.000 0.275 24 E C -2.157 174.461 176.600 0.030 0.000 0.895 24 E CA -0.856 55.519 56.400 -0.042 0.000 0.753 24 E CB 3.054 32.764 29.700 0.016 0.000 1.216 24 E HN 0.642 nan 8.360 nan 0.000 0.434 25 Y N 0.766 121.178 120.300 0.187 0.000 2.446 25 Y HA 0.309 4.813 4.550 -0.076 0.000 0.345 25 Y C -0.270 175.782 175.900 0.253 0.000 0.984 25 Y CA -0.706 57.570 58.100 0.292 0.000 1.058 25 Y CB 1.788 40.572 38.460 0.540 0.000 1.220 25 Y HN 0.382 nan 8.280 nan 0.000 0.455 26 D N 1.338 121.984 120.400 0.409 0.000 2.248 26 D HA 0.550 5.145 4.640 -0.076 0.000 0.246 26 D C -0.472 175.998 176.300 0.283 0.000 1.027 26 D CA -0.317 53.906 54.000 0.371 0.000 0.853 26 D CB 2.346 43.322 40.800 0.293 0.000 1.243 26 D HN 0.771 nan 8.370 nan 0.000 0.462 27 G N 0.660 109.622 108.800 0.269 0.000 2.620 27 G HA2 0.614 4.528 3.960 -0.076 0.000 0.301 27 G HA3 0.614 4.528 3.960 -0.076 0.000 0.301 27 G C -1.089 173.912 174.900 0.169 0.000 1.347 27 G CA -0.383 44.810 45.100 0.156 0.000 0.971 27 G HN 0.321 nan 8.290 nan 0.000 0.488 28 I N 0.634 121.266 120.570 0.102 0.000 2.686 28 I HA 0.807 4.932 4.170 -0.076 0.000 0.295 28 I C 0.536 176.688 176.117 0.059 0.000 1.114 28 I CA -0.256 61.102 61.300 0.098 0.000 1.038 28 I CB 1.475 39.528 38.000 0.089 0.000 1.238 28 I HN 0.937 nan 8.210 nan 0.000 0.420 29 G N 2.974 111.812 108.800 0.064 0.000 2.485 29 G HA2 0.685 4.599 3.960 -0.076 0.000 0.182 29 G HA3 0.685 4.599 3.960 -0.076 0.000 0.182 29 G C -0.677 174.268 174.900 0.075 0.000 1.172 29 G CA 0.285 45.414 45.100 0.048 0.000 0.996 29 G HN 1.198 nan 8.290 nan 0.000 0.496 30 G N -2.546 106.304 108.800 0.084 0.000 2.356 30 G HA2 0.744 4.658 3.960 -0.076 0.000 0.288 30 G HA3 0.744 4.658 3.960 -0.076 0.000 0.288 30 G C -0.091 174.896 174.900 0.145 0.000 1.302 30 G CA 1.133 46.306 45.100 0.121 0.000 0.887 30 G HN 2.512 nan 8.290 nan 0.000 0.521 31 G N -1.214 107.747 108.800 0.269 0.000 2.360 31 G HA2 0.489 4.403 3.960 -0.076 0.000 0.276 31 G HA3 0.489 4.403 3.960 -0.076 0.000 0.276 31 G C -2.075 173.091 174.900 0.443 0.000 1.256 31 G CA 0.426 45.714 45.100 0.313 0.000 0.890 31 G HN 0.983 nan 8.290 nan 0.000 0.486 32 D N 1.214 121.843 120.400 0.382 0.000 2.412 32 D HA 0.464 5.058 4.640 -0.076 0.000 0.224 32 D C -1.135 175.322 176.300 0.262 0.000 1.093 32 D CA -2.088 52.059 54.000 0.245 0.000 0.850 32 D CB 2.152 43.034 40.800 0.138 0.000 1.046 32 D HN 0.001 nan 8.370 nan 0.000 0.507 33 P HA -0.083 nan 4.420 nan 0.000 0.221 33 P C 0.803 178.030 177.300 -0.122 0.000 1.150 33 P CA 0.637 63.511 63.100 -0.375 0.000 0.800 33 P CB 0.611 31.808 31.700 -0.838 0.000 0.787 34 N N 0.134 118.788 118.700 -0.076 0.000 2.270 34 N HA -0.068 4.627 4.740 -0.076 0.000 0.181 34 N C 1.746 177.268 175.510 0.020 0.000 1.016 34 N CA 1.542 54.573 53.050 -0.032 0.000 0.870 34 N CB -0.466 37.993 38.487 -0.045 0.000 0.979 34 N HN 0.283 nan 8.380 nan 0.000 0.431 35 S N -0.638 115.088 115.700 0.043 0.000 2.575 35 S HA 0.217 4.641 4.470 -0.076 0.000 0.215 35 S C 1.277 175.926 174.600 0.081 0.000 0.966 35 S CA 0.368 58.593 58.200 0.042 0.000 0.911 35 S CB 0.055 63.268 63.200 0.022 0.000 0.780 35 S HN 0.343 nan 8.310 nan 0.000 0.514 36 G N 1.215 110.108 108.800 0.155 0.000 2.273 36 G HA2 -0.224 3.690 3.960 -0.076 0.000 0.280 36 G HA3 -0.224 3.690 3.960 -0.076 0.000 0.280 36 G C -0.396 174.716 174.900 0.352 0.000 1.047 36 G CA 0.189 45.437 45.100 0.247 0.000 0.869 36 G HN 0.656 nan 8.290 nan 0.000 0.502 37 Q N -0.948 119.084 119.800 0.387 0.000 2.304 37 Q HA 0.710 5.004 4.340 -0.076 0.000 0.270 37 Q C -0.250 176.062 176.000 0.519 0.000 1.035 37 Q CA -0.852 55.220 55.803 0.449 0.000 0.781 37 Q CB 2.051 30.852 28.738 0.104 0.000 1.261 37 Q HN 0.768 nan 8.270 nan 0.000 0.444 38 F N -1.008 119.017 119.950 0.125 0.000 2.686 38 F HA 0.817 5.298 4.527 -0.077 0.000 0.311 38 F C -1.041 174.720 175.800 -0.066 0.000 1.128 38 F CA -0.994 56.935 58.000 -0.118 0.000 0.946 38 F CB 1.495 40.039 39.000 -0.759 0.000 1.336 38 F HN 0.452 nan 8.300 nan 0.000 0.457 39 S N 2.205 117.771 115.700 -0.223 0.000 2.599 39 S HA 0.880 5.304 4.470 -0.076 0.000 0.287 39 S C -1.449 173.010 174.600 -0.236 0.000 1.105 39 S CA -0.772 57.254 58.200 -0.290 0.000 0.899 39 S CB 2.103 65.239 63.200 -0.107 0.000 1.100 39 S HN 1.411 nan 8.310 nan 0.000 0.482 40 L N 0.121 121.214 121.223 -0.218 0.000 2.466 40 L HA 0.719 5.014 4.340 -0.076 0.000 0.258 40 L C -1.522 175.281 176.870 -0.113 0.000 0.973 40 L CA -0.671 54.096 54.840 -0.121 0.000 0.826 40 L CB 2.051 44.058 42.059 -0.087 0.000 1.372 40 L HN 0.888 nan 8.230 nan 0.000 0.409 41 K N 2.521 122.878 120.400 -0.072 0.000 2.307 41 K HA 0.545 4.820 4.320 -0.076 0.000 0.263 41 K C -0.879 175.672 176.600 -0.081 0.000 0.973 41 K CA -0.343 55.898 56.287 -0.077 0.000 0.846 41 K CB 1.397 33.876 32.500 -0.036 0.000 1.100 41 K HN 0.815 nan 8.250 nan 0.000 0.438 42 T N 0.816 115.282 114.554 -0.147 0.000 2.895 42 T HA 0.431 4.736 4.350 -0.076 0.000 0.283 42 T C -0.615 174.131 174.700 0.076 0.000 1.014 42 T CA -0.898 61.129 62.100 -0.122 0.000 1.037 42 T CB 1.660 70.208 68.868 -0.534 0.000 1.006 42 T HN 0.529 nan 8.240 nan 0.000 0.468 43 K N 2.056 122.593 120.400 0.229 0.000 2.507 43 K HA 0.517 4.792 4.320 -0.076 0.000 0.252 43 K C -1.213 175.485 176.600 0.164 0.000 0.943 43 K CA -1.050 55.349 56.287 0.187 0.000 0.808 43 K CB 1.567 34.126 32.500 0.099 0.000 1.142 43 K HN 0.569 nan 8.250 nan 0.000 0.426 44 L N 4.849 126.051 121.223 -0.035 0.000 2.410 44 L HA 0.248 4.543 4.340 -0.076 0.000 0.273 44 L C -0.196 176.572 176.870 -0.170 0.000 1.152 44 L CA 0.360 54.927 54.840 -0.454 0.000 0.855 44 L CB 0.382 42.185 42.059 -0.426 0.000 1.129 44 L HN 0.584 nan 8.230 nan 0.000 0.463 45 R N 4.368 124.787 120.500 -0.136 0.000 2.539 45 R HA 0.618 4.913 4.340 -0.076 0.000 0.275 45 R C 0.357 176.641 176.300 -0.027 0.000 1.077 45 R CA 0.071 56.156 56.100 -0.026 0.000 1.097 45 R CB 0.238 30.559 30.300 0.035 0.000 1.018 45 R HN 0.988 nan 8.270 nan 0.000 0.483 46 G N 0.276 109.074 108.800 -0.005 0.000 2.757 46 G HA2 -0.200 3.715 3.960 -0.076 0.000 0.638 46 G HA3 -0.200 3.715 3.960 -0.076 0.000 0.638 46 G C 0.461 175.355 174.900 -0.011 0.000 1.344 46 G CA -0.379 44.720 45.100 -0.001 0.000 0.855 46 G HN 0.697 nan 8.290 nan 0.000 0.537 47 G N -0.636 108.161 108.800 -0.006 0.000 2.887 47 G HA2 0.333 4.248 3.960 -0.076 0.000 0.211 47 G HA3 0.333 4.248 3.960 -0.076 0.000 0.211 47 G C 0.718 175.609 174.900 -0.017 0.000 1.152 47 G CA 0.917 46.011 45.100 -0.011 0.000 0.769 47 G HN 0.683 nan 8.290 nan 0.000 0.541 48 K N 1.271 121.665 120.400 -0.010 0.000 2.118 48 K HA 0.336 4.610 4.320 -0.076 0.000 0.264 48 K C -2.373 174.211 176.600 -0.026 0.000 1.000 48 K CA -1.688 54.593 56.287 -0.011 0.000 0.929 48 K CB 1.259 33.766 32.500 0.012 0.000 1.021 48 K HN -0.002 nan 8.250 nan 0.000 0.463 49 P HA 0.044 nan 4.420 nan 0.000 0.274 49 P C -0.620 176.646 177.300 -0.056 0.000 1.246 49 P CA -0.603 62.464 63.100 -0.055 0.000 0.795 49 P CB 0.499 32.153 31.700 -0.078 0.000 1.006 50 L N 3.723 124.910 121.223 -0.060 0.000 2.410 50 L HA 0.178 4.472 4.340 -0.076 0.000 0.273 50 L C -1.548 175.187 176.870 -0.225 0.000 1.144 50 L CA -1.361 53.366 54.840 -0.188 0.000 0.863 50 L CB -0.042 41.875 42.059 -0.238 0.000 1.140 50 L HN 0.292 nan 8.230 nan 0.000 0.463 51 P HA 0.104 nan 4.420 nan 0.000 0.255 51 P C -1.001 176.218 177.300 -0.135 0.000 1.427 51 P CA 0.233 63.208 63.100 -0.208 0.000 0.863 51 P CB -0.502 30.974 31.700 -0.372 0.000 1.444 52 F N -4.189 115.637 119.950 -0.208 0.000 2.817 52 F HA 0.531 5.015 4.527 -0.072 0.000 0.317 52 F C -0.650 175.030 175.800 -0.200 0.000 1.168 52 F CA -1.698 56.154 58.000 -0.247 0.000 0.911 52 F CB 0.379 39.169 39.000 -0.350 0.000 1.337 52 F HN -0.390 nan 8.300 nan 0.000 0.464 53 S N 0.999 116.640 115.700 -0.098 0.000 2.481 53 S HA 0.059 4.484 4.470 -0.076 0.000 0.282 53 S C 0.643 174.964 174.600 -0.464 0.000 1.243 53 S CA -0.252 57.798 58.200 -0.251 0.000 1.078 53 S CB -0.378 62.702 63.200 -0.200 0.000 0.916 53 S HN 0.755 nan 8.310 nan 0.000 0.495 54 Y N 4.486 124.063 120.300 -1.206 0.000 2.384 54 Y HA -0.179 4.327 4.550 -0.073 0.000 0.289 54 Y C 1.361 176.958 175.900 -0.504 0.000 1.152 54 Y CA 2.224 59.690 58.100 -1.056 0.000 1.258 54 Y CB -0.177 37.231 38.460 -1.753 0.000 0.979 54 Y HN 0.765 nan 8.280 nan 0.000 0.549 55 D N 0.435 120.674 120.400 -0.268 0.000 2.265 55 D HA -0.197 4.398 4.640 -0.076 0.000 0.208 55 D C 1.938 178.239 176.300 0.001 0.000 0.977 55 D CA 1.745 55.728 54.000 -0.027 0.000 0.871 55 D CB -0.338 40.523 40.800 0.103 0.000 0.925 55 D HN 0.708 nan 8.370 nan 0.000 0.485 56 I N -1.456 119.040 120.570 -0.123 0.000 3.428 56 I HA 0.029 4.154 4.170 -0.076 0.000 0.286 56 I C 1.355 177.486 176.117 0.024 0.000 1.287 56 I CA 0.455 61.751 61.300 -0.007 0.000 1.396 56 I CB -0.097 37.825 38.000 -0.130 0.000 1.062 56 I HN 0.009 nan 8.210 nan 0.000 0.471 57 I N -0.689 119.793 120.570 -0.148 0.000 4.082 57 I HA 0.162 4.286 4.170 -0.076 0.000 0.337 57 I C 1.907 177.837 176.117 -0.312 0.000 1.352 57 I CA 0.654 61.822 61.300 -0.221 0.000 1.097 57 I CB -1.159 36.695 38.000 -0.242 0.000 1.048 57 I HN 0.190 nan 8.210 nan 0.000 0.393 58 T N -0.218 114.209 114.554 -0.212 0.000 2.759 58 T HA -0.128 4.177 4.350 -0.076 0.000 0.269 58 T C 1.722 176.456 174.700 0.056 0.000 1.042 58 T CA 1.571 63.662 62.100 -0.014 0.000 1.140 58 T CB -0.505 68.400 68.868 0.061 0.000 0.864 58 T HN 0.378 nan 8.240 nan 0.000 0.455 59 M N 0.918 120.510 119.600 -0.013 0.000 2.562 59 M HA 0.218 4.653 4.480 -0.076 0.000 0.257 59 M C 2.627 178.891 176.300 -0.060 0.000 1.099 59 M CA 0.783 56.054 55.300 -0.048 0.000 1.099 59 M CB -0.316 32.213 32.600 -0.118 0.000 1.427 59 M HN 0.503 nan 8.290 nan 0.000 0.489 60 G N 0.755 109.510 108.800 -0.076 0.000 2.408 60 G HA2 -0.062 3.853 3.960 -0.076 0.000 0.217 60 G HA3 -0.062 3.853 3.960 -0.076 0.000 0.217 60 G C 0.563 175.435 174.900 -0.047 0.000 1.150 60 G CA 0.164 45.261 45.100 -0.005 0.000 0.776 60 G HN 0.264 nan 8.290 nan 0.000 0.542 66 R N 0.951 121.674 120.500 0.371 0.000 2.357 66 R HA 0.045 4.340 4.340 -0.076 0.000 0.202 66 R C 1.867 178.061 176.300 -0.177 0.000 1.047 66 R CA 0.839 56.749 56.100 -0.316 0.000 1.034 66 R CB -0.148 29.123 30.300 -1.715 0.000 0.875 66 R HN 0.679 nan 8.270 nan 0.000 0.473 67 A N 0.409 123.412 122.820 0.305 0.000 1.978 67 A HA -0.123 4.152 4.320 -0.076 0.000 0.220 67 A C 0.754 178.234 177.584 -0.173 0.000 1.170 67 A CA 0.894 53.035 52.037 0.174 0.000 0.636 67 A CB -0.356 18.825 19.000 0.301 0.000 0.810 67 A HN 0.167 nan 8.150 nan 0.000 0.448 68 F N 1.365 121.292 119.950 -0.038 0.000 2.605 68 F HA 0.344 4.825 4.527 -0.077 0.000 0.352 68 F C 0.112 175.945 175.800 0.055 0.000 1.236 68 F CA 0.331 58.279 58.000 -0.087 0.000 1.267 68 F CB 0.161 38.905 39.000 -0.426 0.000 1.632 68 F HN -0.156 nan 8.300 nan 0.000 0.639 69 T N 0.932 115.595 114.554 0.182 0.000 2.971 69 T HA 0.176 4.481 4.350 -0.076 0.000 0.304 69 T C -0.567 174.222 174.700 0.148 0.000 1.038 69 T CA -1.074 61.121 62.100 0.159 0.000 1.007 69 T CB 1.786 70.767 68.868 0.188 0.000 1.055 69 T HN 0.227 nan 8.240 nan 0.000 0.451 70 K N 2.982 123.409 120.400 0.045 0.000 2.363 70 K HA 0.217 4.492 4.320 -0.076 0.000 0.289 70 K C -1.249 175.312 176.600 -0.065 0.000 1.063 70 K CA -0.123 56.178 56.287 0.023 0.000 0.967 70 K CB 0.164 32.664 32.500 -0.000 0.000 0.987 70 K HN 0.555 nan 8.250 nan 0.000 0.473 71 Y N 5.839 126.136 120.300 -0.005 0.000 2.331 71 Y HA 0.262 4.766 4.550 -0.077 0.000 0.338 71 Y C -1.613 174.269 175.900 -0.030 0.000 0.976 71 Y CA -1.934 56.152 58.100 -0.024 0.000 1.137 71 Y CB 1.081 39.512 38.460 -0.049 0.000 1.172 71 Y HN 0.639 nan 8.280 nan 0.000 0.478 72 P HA 0.089 nan 4.420 nan 0.000 0.274 72 P C 0.218 177.554 177.300 0.060 0.000 1.246 72 P CA -0.253 62.877 63.100 0.050 0.000 0.795 72 P CB 1.227 32.944 31.700 0.028 0.000 1.006 73 E N 0.769 120.988 120.200 0.032 0.000 2.160 73 E HA -0.117 4.188 4.350 -0.076 0.000 0.195 73 E C 1.931 178.540 176.600 0.014 0.000 0.991 73 E CA 1.697 58.107 56.400 0.018 0.000 0.810 73 E CB -0.769 28.936 29.700 0.008 0.000 0.742 73 E HN 0.742 nan 8.360 nan 0.000 0.466 74 G N 0.790 109.602 108.800 0.021 0.000 2.598 74 G HA2 -0.019 3.895 3.960 -0.076 0.000 0.215 74 G HA3 -0.019 3.895 3.960 -0.076 0.000 0.215 74 G C 0.878 175.783 174.900 0.007 0.000 1.131 74 G CA 0.071 45.181 45.100 0.017 0.000 0.785 74 G HN 0.098 nan 8.290 nan 0.000 0.539 75 I N 0.756 121.333 120.570 0.012 0.000 2.436 75 I HA 0.489 4.614 4.170 -0.076 0.000 0.289 75 I C 0.298 176.379 176.117 -0.060 0.000 1.010 75 I CA -1.201 60.081 61.300 -0.030 0.000 1.098 75 I CB 2.115 40.081 38.000 -0.056 0.000 1.266 75 I HN -0.033 nan 8.210 nan 0.000 0.434 76 A N 4.017 126.745 122.820 -0.153 0.000 2.520 76 A HA 0.053 4.328 4.320 -0.076 0.000 0.245 76 A C -0.043 177.251 177.584 -0.485 0.000 1.072 76 A CA 0.099 52.001 52.037 -0.226 0.000 0.761 76 A CB -0.021 18.879 19.000 -0.166 0.000 1.004 76 A HN 0.728 nan 8.150 nan 0.000 0.499 77 D N 2.308 122.351 120.400 -0.595 0.000 2.456 77 D HA 0.122 4.717 4.640 -0.076 0.000 0.219 77 D C 0.567 176.511 176.300 -0.592 0.000 1.126 77 D CA -0.218 53.168 54.000 -1.023 0.000 0.890 77 D CB 0.041 40.394 40.800 -0.744 0.000 1.025 77 D HN 0.555 nan 8.370 nan 0.000 0.511 78 Y N 3.938 123.734 120.300 -0.840 0.000 2.274 78 Y HA -0.152 4.352 4.550 -0.075 0.000 0.290 78 Y C 1.143 176.624 175.900 -0.698 0.000 1.145 78 Y CA 1.516 59.159 58.100 -0.762 0.000 1.203 78 Y CB -0.184 37.677 38.460 -0.999 0.000 0.984 78 Y HN 0.364 nan 8.280 nan 0.000 0.533 79 F N -0.138 119.581 119.950 -0.385 0.000 2.149 79 F HA -0.063 4.417 4.527 -0.078 0.000 0.294 79 F C 2.307 178.070 175.800 -0.063 0.000 1.095 79 F CA 1.293 59.015 58.000 -0.463 0.000 1.276 79 F CB -0.453 38.253 39.000 -0.489 0.000 1.023 79 F HN -0.243 nan 8.300 nan 0.000 0.480 80 K N 0.310 120.727 120.400 0.029 0.000 2.148 80 K HA -0.037 4.238 4.320 -0.076 0.000 0.204 80 K C 2.329 178.929 176.600 -0.000 0.000 1.050 80 K CA 0.987 57.230 56.287 -0.072 0.000 0.942 80 K CB -0.699 31.657 32.500 -0.240 0.000 0.724 80 K HN 0.352 nan 8.250 nan 0.000 0.446 81 G N 1.228 109.968 108.800 -0.100 0.000 2.470 81 G HA2 -0.232 3.682 3.960 -0.076 0.000 0.220 81 G HA3 -0.232 3.682 3.960 -0.076 0.000 0.220 81 G C 1.465 176.330 174.900 -0.058 0.000 1.121 81 G CA 1.036 46.075 45.100 -0.101 0.000 0.766 81 G HN 0.395 nan 8.290 nan 0.000 0.553 82 S N -0.449 115.228 115.700 -0.038 0.000 2.527 82 S HA 0.236 4.661 4.470 -0.076 0.000 0.222 82 S C 0.516 175.144 174.600 0.047 0.000 0.985 82 S CA -0.470 57.695 58.200 -0.058 0.000 0.921 82 S CB -0.231 62.903 63.200 -0.110 0.000 0.772 82 S HN 0.029 nan 8.310 nan 0.000 0.529 83 F N 3.542 123.468 119.950 -0.039 0.000 2.471 83 F HA 0.391 4.872 4.527 -0.076 0.000 0.365 83 F C -1.469 174.340 175.800 0.014 0.000 1.095 83 F CA -1.748 56.242 58.000 -0.017 0.000 1.174 83 F CB 1.396 40.326 39.000 -0.117 0.000 1.105 83 F HN 0.135 nan 8.300 nan 0.000 0.535 84 P HA 0.130 nan 4.420 nan 0.000 0.289 84 P C 0.762 178.087 177.300 0.041 0.000 1.239 84 P CA 0.273 63.506 63.100 0.221 0.000 0.915 84 P CB 0.601 32.436 31.700 0.225 0.000 1.400 85 E N 0.792 120.986 120.200 -0.011 0.000 2.150 85 E HA 0.155 4.459 4.350 -0.076 0.000 0.193 85 E C 1.161 177.694 176.600 -0.112 0.000 0.985 85 E CA 1.132 57.510 56.400 -0.037 0.000 0.814 85 E CB -0.612 29.079 29.700 -0.015 0.000 0.752 85 E HN 0.278 nan 8.360 nan 0.000 0.466 86 A N -0.834 121.842 122.820 -0.240 0.000 6.086 86 A HA -0.113 4.162 4.320 -0.076 0.000 0.252 86 A C -0.093 177.530 177.584 0.064 0.000 2.197 86 A CA 0.961 52.832 52.037 -0.276 0.000 0.706 86 A CB -1.562 17.178 19.000 -0.433 0.000 1.023 86 A HN 0.456 nan 8.150 nan 0.000 0.358 87 F N -2.262 117.656 119.950 -0.053 0.000 2.620 87 F HA 0.813 5.293 4.527 -0.078 0.000 0.320 87 F C -0.147 175.703 175.800 0.083 0.000 1.069 87 F CA -0.724 57.312 58.000 0.060 0.000 0.953 87 F CB 0.976 40.085 39.000 0.182 0.000 1.322 87 F HN 0.837 nan 8.300 nan 0.000 0.479 88 Q N 1.292 121.207 119.800 0.192 0.000 2.240 88 Q HA 0.554 4.849 4.340 -0.076 0.000 0.260 88 Q C -1.362 174.881 176.000 0.406 0.000 1.018 88 Q CA -0.880 54.980 55.803 0.095 0.000 0.898 88 Q CB 2.640 31.375 28.738 -0.005 0.000 1.301 88 Q HN 0.829 nan 8.270 nan 0.000 0.469 89 W N 0.311 121.697 121.300 0.143 0.000 3.107 89 W HA 0.612 5.225 4.660 -0.079 0.000 0.331 89 W C -1.626 174.871 176.519 -0.037 0.000 1.204 89 W CA -0.889 56.511 57.345 0.091 0.000 1.184 89 W CB 0.938 30.457 29.460 0.100 0.000 1.421 89 W HN 0.828 nan 8.180 nan 0.000 0.544 90 N N 1.477 120.367 118.700 0.315 0.000 2.242 90 N HA 0.733 5.427 4.740 -0.076 0.000 0.292 90 N C -1.522 174.068 175.510 0.133 0.000 1.125 90 N CA -0.954 52.191 53.050 0.157 0.000 0.783 90 N CB 2.976 41.430 38.487 -0.055 0.000 1.558 90 N HN 0.659 nan 8.380 nan 0.000 0.472 91 R N 0.352 120.925 120.500 0.121 0.000 2.629 91 R HA 0.486 4.781 4.340 -0.076 0.000 0.266 91 R C -1.568 174.741 176.300 0.014 0.000 1.051 91 R CA -0.851 55.277 56.100 0.048 0.000 0.895 91 R CB 1.551 31.913 30.300 0.102 0.000 1.246 91 R HN 0.953 nan 8.270 nan 0.000 0.459 92 R N 4.099 124.578 120.500 -0.035 0.000 2.686 92 R HA 0.540 4.834 4.340 -0.076 0.000 0.283 92 R C -1.214 175.061 176.300 -0.042 0.000 0.978 92 R CA -0.825 55.262 56.100 -0.020 0.000 0.897 92 R CB 1.503 31.776 30.300 -0.045 0.000 1.192 92 R HN 0.426 nan 8.270 nan 0.000 0.457 93 I N 1.886 122.424 120.570 -0.053 0.000 2.382 93 I HA 0.275 4.399 4.170 -0.076 0.000 0.286 93 I C -0.170 175.745 176.117 -0.335 0.000 1.002 93 I CA -0.650 60.507 61.300 -0.238 0.000 1.135 93 I CB 2.024 39.813 38.000 -0.352 0.000 1.288 93 I HN 0.534 nan 8.210 nan 0.000 0.448 94 E N 6.077 126.106 120.200 -0.286 0.000 2.081 94 E HA 0.373 4.678 4.350 -0.076 0.000 0.281 94 E C -1.082 175.383 176.600 -0.225 0.000 0.986 94 E CA -0.477 55.822 56.400 -0.168 0.000 0.796 94 E CB 1.297 30.959 29.700 -0.063 0.000 1.085 94 E HN 0.312 nan 8.360 nan 0.000 0.398 95 F N 1.168 121.124 119.950 0.011 0.000 2.378 95 F HA 0.067 4.552 4.527 -0.071 0.000 0.325 95 F C 2.039 177.827 175.800 -0.021 0.000 1.097 95 F CA -0.411 57.564 58.000 -0.041 0.000 1.079 95 F CB 0.751 39.748 39.000 -0.006 0.000 1.240 95 F HN 0.500 nan 8.300 nan 0.000 0.519 96 E N -0.103 120.174 120.200 0.129 0.000 2.209 96 E HA -0.246 4.058 4.350 -0.076 0.000 0.196 96 E C 0.443 177.148 176.600 0.175 0.000 0.993 96 E CA 1.748 58.243 56.400 0.158 0.000 0.819 96 E CB -0.452 29.348 29.700 0.167 0.000 0.745 96 E HN 0.695 nan 8.360 nan 0.000 0.477 97 D N -0.901 119.639 120.400 0.233 0.000 2.368 97 D HA 0.158 4.752 4.640 -0.076 0.000 0.218 97 D C 1.245 177.614 176.300 0.115 0.000 1.112 97 D CA 0.270 54.391 54.000 0.200 0.000 0.834 97 D CB 0.606 41.569 40.800 0.271 0.000 0.953 97 D HN 0.347 nan 8.370 nan 0.000 0.505 98 G N -0.507 108.343 108.800 0.082 0.000 2.213 98 G HA2 -0.177 3.738 3.960 -0.076 0.000 0.236 98 G HA3 -0.177 3.738 3.960 -0.076 0.000 0.236 98 G C 0.733 175.558 174.900 -0.125 0.000 0.991 98 G CA -0.118 44.979 45.100 -0.005 0.000 0.629 98 G HN 0.775 nan 8.290 nan 0.000 0.517 99 G N -0.459 108.205 108.800 -0.226 0.000 2.432 99 G HA2 0.548 4.463 3.960 -0.076 0.000 0.239 99 G HA3 0.548 4.463 3.960 -0.076 0.000 0.239 99 G C -0.283 174.315 174.900 -0.504 0.000 1.291 99 G CA 0.680 45.212 45.100 -0.947 0.000 0.863 99 G HN 1.152 nan 8.290 nan 0.000 0.560 100 V N 3.659 123.228 119.914 -0.575 0.000 2.623 100 V HA 0.396 4.470 4.120 -0.076 0.000 0.304 100 V C -0.241 175.930 176.094 0.128 0.000 1.054 100 V CA -0.693 61.571 62.300 -0.060 0.000 0.882 100 V CB 1.803 33.589 31.823 -0.061 0.000 1.002 100 V HN 0.772 nan 8.190 nan 0.000 0.424 101 I N 4.278 125.079 120.570 0.385 0.000 2.378 101 I HA 0.559 4.683 4.170 -0.076 0.000 0.291 101 I C -0.603 175.630 176.117 0.193 0.000 0.992 101 I CA -0.311 61.205 61.300 0.360 0.000 1.154 101 I CB 1.389 39.668 38.000 0.466 0.000 1.315 101 I HN 0.594 nan 8.210 nan 0.000 0.448 102 N N 8.257 127.041 118.700 0.141 0.000 2.473 102 N HA 0.626 5.321 4.740 -0.076 0.000 0.291 102 N C -1.117 174.470 175.510 0.129 0.000 1.083 102 N CA -0.234 52.872 53.050 0.093 0.000 0.951 102 N CB 1.855 40.367 38.487 0.041 0.000 1.164 102 N HN 0.561 nan 8.380 nan 0.000 0.480 103 M N 0.411 120.105 119.600 0.156 0.000 2.484 103 M HA 0.431 4.865 4.480 -0.076 0.000 0.289 103 M C -0.987 175.391 176.300 0.129 0.000 1.206 103 M CA -0.568 54.852 55.300 0.199 0.000 0.892 103 M CB 2.209 35.020 32.600 0.350 0.000 1.712 103 M HN 0.291 nan 8.290 nan 0.000 0.462 104 S N 0.587 116.187 115.700 -0.166 0.000 2.549 104 S HA 0.710 5.135 4.470 -0.076 0.000 0.280 104 S C -1.375 172.703 174.600 -0.870 0.000 1.109 104 S CA -0.748 57.140 58.200 -0.521 0.000 0.905 104 S CB 2.314 65.287 63.200 -0.377 0.000 1.081 104 S HN 0.641 nan 8.310 nan 0.000 0.477 105 S N 0.993 115.872 115.700 -1.367 0.000 2.547 105 S HA 0.533 4.958 4.470 -0.076 0.000 0.281 105 S C -2.092 172.070 174.600 -0.729 0.000 1.118 105 S CA -0.650 56.882 58.200 -1.114 0.000 0.947 105 S CB 1.402 63.642 63.200 -1.599 0.000 1.053 105 S HN 0.693 nan 8.310 nan 0.000 0.482 106 D N 3.557 123.725 120.400 -0.386 0.000 2.349 106 D HA 0.468 5.062 4.640 -0.076 0.000 0.232 106 D C -0.680 175.501 176.300 -0.199 0.000 1.071 106 D CA -0.262 53.595 54.000 -0.238 0.000 0.832 106 D CB 0.602 41.345 40.800 -0.095 0.000 1.086 106 D HN 0.513 nan 8.370 nan 0.000 0.504 107 I N 3.279 123.690 120.570 -0.266 0.000 2.359 107 I HA 0.339 4.464 4.170 -0.076 0.000 0.294 107 I C 0.350 176.416 176.117 -0.086 0.000 0.987 107 I CA -0.478 60.708 61.300 -0.190 0.000 1.225 107 I CB 1.728 39.458 38.000 -0.451 0.000 1.366 107 I HN 0.383 nan 8.210 nan 0.000 0.466 108 T N 2.164 116.762 114.554 0.073 0.000 2.907 108 T HA 0.450 4.755 4.350 -0.076 0.000 0.292 108 T C -1.081 173.730 174.700 0.185 0.000 1.043 108 T CA -0.753 61.398 62.100 0.086 0.000 1.003 108 T CB 1.882 70.815 68.868 0.108 0.000 1.084 108 T HN 0.343 nan 8.240 nan 0.000 0.483 109 Y N 1.730 122.015 120.300 -0.026 0.000 2.388 109 Y HA 0.693 5.197 4.550 -0.076 0.000 0.328 109 Y C -0.593 175.341 175.900 0.057 0.000 0.963 109 Y CA -1.289 56.834 58.100 0.038 0.000 1.240 109 Y CB 1.069 39.524 38.460 -0.008 0.000 1.118 109 Y HN 0.888 nan 8.280 nan 0.000 0.484 110 K N 4.888 125.168 120.400 -0.200 0.000 2.427 110 K HA 0.518 4.793 4.320 -0.076 0.000 0.252 110 K C -0.087 176.359 176.600 -0.257 0.000 0.931 110 K CA -0.190 55.976 56.287 -0.202 0.000 0.793 110 K CB 1.161 33.618 32.500 -0.071 0.000 1.211 110 K HN 0.695 nan 8.250 nan 0.000 0.426 111 D N 2.607 122.867 120.400 -0.233 0.000 4.372 111 D HA -0.272 4.322 4.640 -0.076 0.000 0.169 111 D C -0.324 175.821 176.300 -0.258 0.000 0.680 111 D CA 1.745 55.639 54.000 -0.177 0.000 1.152 111 D CB -0.468 40.279 40.800 -0.088 0.000 0.585 111 D HN 0.680 nan 8.370 nan 0.000 0.493 112 K N -0.072 120.238 120.400 -0.151 0.000 2.860 112 K HA 0.528 4.802 4.320 -0.076 0.000 0.204 112 K C -0.989 175.673 176.600 0.103 0.000 1.127 112 K CA -0.098 56.161 56.287 -0.046 0.000 1.050 112 K CB 2.274 34.800 32.500 0.043 0.000 0.745 112 K HN 0.126 nan 8.250 nan 0.000 0.459 113 V N 1.220 121.174 119.914 0.067 0.000 2.638 113 V HA 0.448 4.523 4.120 -0.076 0.000 0.306 113 V C -1.629 174.668 176.094 0.339 0.000 1.052 113 V CA -1.173 61.251 62.300 0.207 0.000 0.885 113 V CB 1.661 33.569 31.823 0.142 0.000 0.999 113 V HN 0.171 nan 8.190 nan 0.000 0.424 114 L N 6.420 127.884 121.223 0.402 0.000 2.278 114 L HA 0.550 4.845 4.340 -0.076 0.000 0.287 114 L C -0.395 176.672 176.870 0.329 0.000 1.072 114 L CA 0.297 55.386 54.840 0.415 0.000 0.819 114 L CB 0.615 42.889 42.059 0.358 0.000 1.176 114 L HN 0.870 nan 8.230 nan 0.000 0.435 115 H N 3.097 122.345 119.070 0.297 0.000 2.457 115 H HA 0.716 5.227 4.556 -0.075 0.000 0.335 115 H C -0.195 175.402 175.328 0.448 0.000 1.115 115 H CA -0.262 55.979 56.048 0.323 0.000 1.219 115 H CB 1.585 31.470 29.762 0.206 0.000 1.471 115 H HN 0.706 nan 8.280 nan 0.000 0.491 116 G N 3.266 112.054 108.800 -0.020 0.000 2.417 116 G HA2 0.293 4.208 3.960 -0.076 0.000 0.320 116 G HA3 0.293 4.208 3.960 -0.076 0.000 0.320 116 G C -1.159 173.536 174.900 -0.341 0.000 1.204 116 G CA -0.647 44.400 45.100 -0.088 0.000 0.923 116 G HN 0.706 nan 8.290 nan 0.000 0.466 117 D N 1.811 122.145 120.400 -0.110 0.000 2.392 117 D HA 0.459 5.053 4.640 -0.076 0.000 0.228 117 D C -0.310 176.008 176.300 0.029 0.000 1.074 117 D CA -0.154 53.910 54.000 0.107 0.000 0.838 117 D CB 1.528 42.476 40.800 0.246 0.000 1.067 117 D HN 0.152 nan 8.370 nan 0.000 0.511 118 V N 3.796 123.719 119.914 0.014 0.000 2.604 118 V HA 0.536 4.610 4.120 -0.076 0.000 0.305 118 V C -0.609 175.488 176.094 0.006 0.000 1.043 118 V CA -0.889 61.362 62.300 -0.080 0.000 0.888 118 V CB 1.476 33.194 31.823 -0.176 0.000 0.995 118 V HN 0.495 nan 8.190 nan 0.000 0.429 119 W N 2.105 123.268 121.300 -0.227 0.000 2.606 119 W HA 0.808 5.422 4.660 -0.076 0.000 0.332 119 W C 0.005 176.438 176.519 -0.143 0.000 1.052 119 W CA -0.597 56.644 57.345 -0.174 0.000 1.223 119 W CB 1.918 31.297 29.460 -0.136 0.000 1.383 119 W HN 0.691 nan 8.180 nan 0.000 0.524 120 A N 3.998 126.868 122.820 0.083 0.000 2.374 120 A HA 0.826 5.101 4.320 -0.076 0.000 0.305 120 A C -1.920 175.731 177.584 0.112 0.000 1.053 120 A CA -0.716 51.387 52.037 0.111 0.000 0.726 120 A CB 1.223 20.314 19.000 0.151 0.000 1.229 120 A HN 0.721 nan 8.150 nan 0.000 0.431 121 L N 3.144 124.454 121.223 0.144 0.000 2.457 121 L HA 0.613 4.908 4.340 -0.076 0.000 0.266 121 L C 0.064 177.023 176.870 0.148 0.000 0.979 121 L CA -0.372 54.545 54.840 0.130 0.000 0.857 121 L CB 1.566 43.705 42.059 0.134 0.000 1.213 121 L HN 0.914 nan 8.230 nan 0.000 0.418 122 G N 3.596 112.492 108.800 0.161 0.000 2.372 122 G HA2 0.613 4.527 3.960 -0.076 0.000 0.323 122 G HA3 0.613 4.527 3.960 -0.076 0.000 0.323 122 G C -0.884 174.175 174.900 0.265 0.000 1.152 122 G CA -0.389 44.894 45.100 0.305 0.000 0.906 122 G HN 0.448 nan 8.290 nan 0.000 0.460 123 V N -0.129 119.888 119.914 0.170 0.000 3.078 123 V HA 0.646 4.721 4.120 -0.076 0.000 0.311 123 V C 0.311 176.318 176.094 -0.144 0.000 1.138 123 V CA -1.114 61.217 62.300 0.051 0.000 1.007 123 V CB 1.370 33.201 31.823 0.013 0.000 1.045 123 V HN 0.987 nan 8.190 nan 0.000 0.432 124 N N -0.272 118.391 118.700 -0.062 0.000 2.741 124 N HA -0.184 4.511 4.740 -0.076 0.000 0.250 124 N C -0.905 174.497 175.510 -0.180 0.000 1.115 124 N CA 0.728 53.714 53.050 -0.107 0.000 0.724 124 N CB -1.285 37.124 38.487 -0.130 0.000 1.090 124 N HN 0.655 nan 8.380 nan 0.000 0.558 125 F N 1.189 121.144 119.950 0.008 0.000 2.467 125 F HA 0.257 4.750 4.527 -0.057 0.000 0.362 125 F C -1.599 174.198 175.800 -0.005 0.000 1.090 125 F CA -1.905 56.088 58.000 -0.012 0.000 1.202 125 F CB 0.355 39.309 39.000 -0.078 0.000 1.113 125 F HN -0.172 nan 8.300 nan 0.000 0.541 126 P HA -0.011 nan 4.420 nan 0.000 0.261 126 P C -2.054 175.298 177.300 0.087 0.000 1.183 126 P CA -0.741 62.415 63.100 0.094 0.000 0.761 126 P CB 0.339 32.085 31.700 0.076 0.000 0.785 127 P HA -0.164 nan 4.420 nan 0.000 0.219 127 P C 0.588 177.905 177.300 0.028 0.000 1.146 127 P CA 1.427 64.563 63.100 0.059 0.000 0.808 127 P CB -0.183 31.552 31.700 0.058 0.000 0.779 128 N N -1.637 117.074 118.700 0.018 0.000 2.230 128 N HA 0.110 4.804 4.740 -0.076 0.000 0.202 128 N C 0.819 176.313 175.510 -0.026 0.000 1.119 128 N CA -0.078 52.970 53.050 -0.003 0.000 0.851 128 N CB -0.708 37.781 38.487 0.003 0.000 0.990 128 N HN -0.069 nan 8.380 nan 0.000 0.497 129 G N 1.110 109.893 108.800 -0.028 0.000 2.599 129 G HA2 0.281 4.195 3.960 -0.076 0.000 0.264 129 G HA3 0.281 4.195 3.960 -0.076 0.000 0.264 129 G C -1.365 173.422 174.900 -0.189 0.000 1.200 129 G CA -1.180 43.870 45.100 -0.084 0.000 0.896 129 G HN -0.015 nan 8.290 nan 0.000 0.536 130 P HA -0.079 nan 4.420 nan 0.000 0.220 130 P C 1.864 178.915 177.300 -0.414 0.000 1.148 130 P CA 0.466 63.316 63.100 -0.417 0.000 0.803 130 P CB 0.188 31.500 31.700 -0.647 0.000 0.782 131 V N 0.052 119.675 119.914 -0.486 0.000 2.283 131 V HA -0.188 3.887 4.120 -0.076 0.000 0.243 131 V C 2.620 178.554 176.094 -0.266 0.000 1.039 131 V CA 1.742 63.767 62.300 -0.458 0.000 1.016 131 V CB -1.057 30.311 31.823 -0.758 0.000 0.650 131 V HN 0.020 nan 8.190 nan 0.000 0.449 132 M N -0.510 118.971 119.600 -0.198 0.000 2.319 132 M HA -0.012 4.422 4.480 -0.076 0.000 0.265 132 M C 1.672 177.928 176.300 -0.073 0.000 1.068 132 M CA 1.293 56.536 55.300 -0.094 0.000 1.118 132 M CB -0.919 31.665 32.600 -0.028 0.000 1.395 132 M HN 0.211 nan 8.290 nan 0.000 0.435 133 K N 0.251 120.595 120.400 -0.094 0.000 2.417 133 K HA 0.069 4.344 4.320 -0.076 0.000 0.196 133 K C 0.144 176.699 176.600 -0.076 0.000 1.023 133 K CA -0.097 56.144 56.287 -0.076 0.000 1.122 133 K CB -0.573 31.881 32.500 -0.076 0.000 0.850 133 K HN 0.315 nan 8.250 nan 0.000 0.521 134 N N 2.248 120.901 118.700 -0.079 0.000 2.714 134 N HA -0.163 4.531 4.740 -0.076 0.000 0.253 134 N C -0.204 175.284 175.510 -0.038 0.000 1.024 134 N CA 0.486 53.518 53.050 -0.029 0.000 0.726 134 N CB -0.618 37.883 38.487 0.023 0.000 0.908 134 N HN 0.090 nan 8.380 nan 0.000 0.542 135 E N -0.190 119.953 120.200 -0.095 0.000 2.501 135 E HA 0.253 4.557 4.350 -0.076 0.000 0.201 135 E C 0.325 176.880 176.600 -0.076 0.000 1.016 135 E CA -0.080 56.265 56.400 -0.092 0.000 0.920 135 E CB 0.269 29.894 29.700 -0.126 0.000 1.023 135 E HN 0.605 nan 8.360 nan 0.000 0.474 136 I N 1.018 121.555 120.570 -0.054 0.000 2.371 136 I HA 0.029 4.154 4.170 -0.076 0.000 0.290 136 I C 1.566 177.723 176.117 0.068 0.000 1.028 136 I CA -0.328 60.978 61.300 0.010 0.000 1.345 136 I CB 1.647 39.654 38.000 0.013 0.000 1.407 136 I HN -0.235 nan 8.210 nan 0.000 0.501 137 V N 6.330 126.280 119.914 0.060 0.000 2.379 137 V HA 0.028 4.102 4.120 -0.076 0.000 0.243 137 V C 0.486 176.641 176.094 0.102 0.000 1.035 137 V CA 1.331 63.667 62.300 0.061 0.000 1.035 137 V CB -0.352 31.479 31.823 0.013 0.000 0.673 137 V HN 0.872 nan 8.190 nan 0.000 0.457 138 M N -0.802 118.875 119.600 0.129 0.000 2.790 138 M HA 0.508 4.943 4.480 -0.076 0.000 0.272 138 M C -1.560 174.850 176.300 0.184 0.000 1.168 138 M CA -0.793 54.592 55.300 0.141 0.000 0.829 138 M CB 2.093 34.742 32.600 0.082 0.000 1.675 138 M HN 0.133 nan 8.290 nan 0.000 0.505 139 E N 0.631 120.906 120.200 0.125 0.000 2.204 139 E HA 0.469 4.774 4.350 -0.076 0.000 0.276 139 E C -1.173 175.411 176.600 -0.026 0.000 0.974 139 E CA -0.797 55.572 56.400 -0.052 0.000 0.815 139 E CB 1.775 31.345 29.700 -0.217 0.000 1.119 139 E HN 0.570 nan 8.360 nan 0.000 0.393 140 E N 2.291 122.473 120.200 -0.030 0.000 2.369 140 E HA 0.222 4.526 4.350 -0.076 0.000 0.255 140 E C -2.045 174.545 176.600 -0.018 0.000 1.172 140 E CA -1.809 54.602 56.400 0.020 0.000 0.932 140 E CB 0.037 29.770 29.700 0.056 0.000 1.040 140 E HN 0.444 nan 8.360 nan 0.000 0.454 141 P HA 0.111 nan 4.420 nan 0.000 0.269 141 P C -1.216 176.096 177.300 0.020 0.000 1.217 141 P CA 0.204 63.321 63.100 0.027 0.000 0.783 141 P CB 0.562 32.283 31.700 0.034 0.000 0.898 142 A N 0.717 123.580 122.820 0.072 0.000 2.539 142 A HA 0.543 4.818 4.320 -0.076 0.000 0.296 142 A C -1.142 176.545 177.584 0.173 0.000 1.073 142 A CA -0.530 51.553 52.037 0.077 0.000 0.700 142 A CB 1.392 20.404 19.000 0.020 0.000 1.296 142 A HN 0.401 nan 8.150 nan 0.000 0.405 143 E N 1.252 121.539 120.200 0.145 0.000 2.145 143 E HA 0.313 4.617 4.350 -0.076 0.000 0.270 143 E C -1.009 175.730 176.600 0.232 0.000 0.906 143 E CA -0.248 56.275 56.400 0.205 0.000 0.761 143 E CB 2.158 31.949 29.700 0.152 0.000 1.116 143 E HN 0.695 nan 8.360 nan 0.000 0.408 144 E N 2.006 122.373 120.200 0.279 0.000 2.166 144 E HA 0.286 4.591 4.350 -0.076 0.000 0.275 144 E C -1.005 175.667 176.600 0.120 0.000 0.941 144 E CA -0.438 56.089 56.400 0.212 0.000 0.784 144 E CB 1.069 30.940 29.700 0.284 0.000 1.115 144 E HN 0.157 nan 8.360 nan 0.000 0.399 145 T N 4.952 119.554 114.554 0.080 0.000 2.749 145 T HA 0.420 4.725 4.350 -0.076 0.000 0.287 145 T C -0.627 173.903 174.700 -0.284 0.000 0.970 145 T CA -0.494 61.488 62.100 -0.198 0.000 0.980 145 T CB 0.323 69.240 68.868 0.081 0.000 0.924 145 T HN 0.301 nan 8.240 nan 0.000 0.456 146 L N 2.830 123.635 121.223 -0.697 0.000 2.346 146 L HA 0.773 5.068 4.340 -0.076 0.000 0.276 146 L C 0.325 176.888 176.870 -0.511 0.000 1.006 146 L CA -0.462 54.043 54.840 -0.558 0.000 0.817 146 L CB 2.232 43.876 42.059 -0.692 0.000 1.272 146 L HN 0.607 nan 8.230 nan 0.000 0.421 147 T N 1.454 115.882 114.554 -0.210 0.000 2.933 147 T HA 0.791 5.095 4.350 -0.076 0.000 0.305 147 T C -0.815 173.823 174.700 -0.103 0.000 1.092 147 T CA -0.443 61.635 62.100 -0.037 0.000 1.008 147 T CB 1.362 70.341 68.868 0.185 0.000 1.102 147 T HN 0.760 nan 8.240 nan 0.000 0.469 148 A N 3.258 126.018 122.820 -0.099 0.000 2.477 148 A HA 0.646 4.920 4.320 -0.076 0.000 0.246 148 A C -0.006 177.511 177.584 -0.111 0.000 1.078 148 A CA -0.040 51.906 52.037 -0.151 0.000 0.770 148 A CB 0.018 18.936 19.000 -0.136 0.000 1.011 148 A HN 0.736 nan 8.150 nan 0.000 0.494 149 K N 2.210 122.510 120.400 -0.167 0.000 2.656 149 K HA 0.310 4.585 4.320 -0.076 0.000 0.253 149 K C -0.372 176.126 176.600 -0.170 0.000 1.002 149 K CA -0.006 56.198 56.287 -0.138 0.000 0.880 149 K CB 0.302 32.723 32.500 -0.132 0.000 1.232 149 K HN 0.822 nan 8.250 nan 0.000 0.456 150 N N 3.064 121.707 118.700 -0.096 0.000 2.700 150 N HA -0.253 4.441 4.740 -0.076 0.000 0.265 150 N C 0.722 176.180 175.510 -0.085 0.000 0.975 150 N CA 1.437 54.445 53.050 -0.071 0.000 0.800 150 N CB -1.502 36.965 38.487 -0.034 0.000 0.908 150 N HN 1.117 nan 8.380 nan 0.000 0.551 151 G N -3.435 105.309 108.800 -0.093 0.000 2.195 151 G HA2 -0.199 3.716 3.960 -0.076 0.000 0.246 151 G HA3 -0.199 3.716 3.960 -0.076 0.000 0.246 151 G C -0.058 174.788 174.900 -0.091 0.000 0.984 151 G CA 0.153 45.211 45.100 -0.070 0.000 0.633 151 G HN 0.814 nan 8.290 nan 0.000 0.525 152 V N 0.632 120.436 119.914 -0.183 0.000 3.001 152 V HA 0.780 4.854 4.120 -0.076 0.000 0.314 152 V C -0.079 175.831 176.094 -0.307 0.000 1.099 152 V CA -0.909 61.264 62.300 -0.213 0.000 0.989 152 V CB 1.971 33.615 31.823 -0.300 0.000 1.040 152 V HN 0.453 nan 8.190 nan 0.000 0.434 153 L N 3.476 124.540 121.223 -0.265 0.000 2.276 153 L HA 0.603 4.898 4.340 -0.076 0.000 0.286 153 L C -0.511 176.297 176.870 -0.103 0.000 1.061 153 L CA 0.359 55.047 54.840 -0.252 0.000 0.807 153 L CB 1.234 43.073 42.059 -0.367 0.000 1.177 153 L HN 0.433 nan 8.230 nan 0.000 0.429 154 V N 4.852 124.633 119.914 -0.222 0.000 2.417 154 V HA 0.761 4.836 4.120 -0.076 0.000 0.291 154 V C 0.559 176.426 176.094 -0.378 0.000 1.024 154 V CA -0.384 61.724 62.300 -0.321 0.000 0.861 154 V CB 1.253 32.800 31.823 -0.460 0.000 0.985 154 V HN 0.914 nan 8.190 nan 0.000 0.436 155 G N 3.346 111.961 108.800 -0.309 0.000 2.415 155 G HA2 0.726 4.641 3.960 -0.076 0.000 0.327 155 G HA3 0.726 4.641 3.960 -0.076 0.000 0.327 155 G C -1.308 173.287 174.900 -0.509 0.000 1.182 155 G CA -0.381 44.560 45.100 -0.264 0.000 0.924 155 G HN 0.431 nan 8.290 nan 0.000 0.470 156 F N 0.738 120.721 119.950 0.055 0.000 2.482 156 F HA 0.568 5.045 4.527 -0.082 0.000 0.331 156 F C 0.168 175.997 175.800 0.049 0.000 1.115 156 F CA -0.878 57.156 58.000 0.056 0.000 0.955 156 F CB 2.448 41.486 39.000 0.064 0.000 1.136 156 F HN 0.512 nan 8.300 nan 0.000 0.452 157 C N 5.659 125.072 119.300 0.188 0.000 2.679 157 C HA 0.507 4.921 4.460 -0.076 0.000 0.354 157 C C -2.786 172.207 174.990 0.005 0.000 1.067 157 C CA -2.025 57.044 59.018 0.086 0.000 1.317 157 C CB 0.562 28.314 27.740 0.020 0.000 1.843 157 C HN 0.523 nan 8.230 nan 0.000 0.459 158 P HA 0.238 nan 4.420 nan 0.000 0.268 158 P C -0.961 176.249 177.300 -0.150 0.000 1.204 158 P CA 0.404 63.391 63.100 -0.188 0.000 0.768 158 P CB 0.451 32.024 31.700 -0.213 0.000 0.842 159 K N 2.003 122.306 120.400 -0.162 0.000 2.376 159 K HA 0.700 4.974 4.320 -0.076 0.000 0.257 159 K C -0.711 175.822 176.600 -0.113 0.000 0.939 159 K CA -0.690 55.492 56.287 -0.175 0.000 0.809 159 K CB 2.498 34.932 32.500 -0.110 0.000 1.121 159 K HN 0.394 nan 8.250 nan 0.000 0.425 160 A N 3.784 126.499 122.820 -0.175 0.000 2.304 160 A HA 0.639 4.913 4.320 -0.076 0.000 0.314 160 A C -1.422 176.150 177.584 -0.020 0.000 1.187 160 A CA -0.634 51.458 52.037 0.091 0.000 0.810 160 A CB 0.365 19.421 19.000 0.093 0.000 1.183 160 A HN 0.598 nan 8.150 nan 0.000 0.487 161 Y N 2.024 122.557 120.300 0.389 0.000 2.328 161 Y HA 0.458 4.959 4.550 -0.082 0.000 0.337 161 Y C 0.076 176.112 175.900 0.227 0.000 0.966 161 Y CA -0.736 57.551 58.100 0.311 0.000 1.136 161 Y CB 1.710 40.378 38.460 0.348 0.000 1.170 161 Y HN 0.660 nan 8.280 nan 0.000 0.470 162 L N 5.003 126.326 121.223 0.167 0.000 2.367 162 L HA 0.367 4.662 4.340 -0.076 0.000 0.275 162 L C -0.894 175.928 176.870 -0.080 0.000 1.129 162 L CA 0.114 54.818 54.840 -0.227 0.000 0.839 162 L CB 0.079 41.993 42.059 -0.240 0.000 1.133 162 L HN 0.554 nan 8.230 nan 0.000 0.453 163 L N 5.093 126.224 121.223 -0.153 0.000 2.399 163 L HA 0.376 4.671 4.340 -0.076 0.000 0.265 163 L C 1.364 178.179 176.870 -0.092 0.000 1.089 163 L CA -0.805 53.982 54.840 -0.088 0.000 0.802 163 L CB 0.839 42.844 42.059 -0.090 0.000 1.180 163 L HN 0.665 nan 8.230 nan 0.000 0.454 164 K N 0.594 120.954 120.400 -0.065 0.000 2.281 164 K HA -0.138 4.137 4.320 -0.076 0.000 0.203 164 K C 0.848 177.412 176.600 -0.059 0.000 1.046 164 K CA 1.324 57.577 56.287 -0.055 0.000 0.938 164 K CB -0.049 32.422 32.500 -0.048 0.000 0.737 164 K HN 0.642 nan 8.250 nan 0.000 0.458 165 D N -0.757 119.604 120.400 -0.065 0.000 2.349 165 D HA 0.009 4.603 4.640 -0.076 0.000 0.224 165 D C 1.229 177.493 176.300 -0.060 0.000 1.029 165 D CA 0.848 54.815 54.000 -0.054 0.000 0.879 165 D CB 0.431 41.203 40.800 -0.047 0.000 0.906 165 D HN 0.329 nan 8.370 nan 0.000 0.528 166 G N 0.970 109.715 108.800 -0.092 0.000 2.195 166 G HA2 -0.297 3.617 3.960 -0.076 0.000 0.246 166 G HA3 -0.297 3.617 3.960 -0.076 0.000 0.246 166 G C 0.531 175.331 174.900 -0.167 0.000 0.984 166 G CA 0.431 45.464 45.100 -0.112 0.000 0.633 166 G HN 0.656 nan 8.290 nan 0.000 0.525 167 S N -0.737 114.875 115.700 -0.147 0.000 2.713 167 S HA 0.801 5.226 4.470 -0.076 0.000 0.277 167 S C -0.247 174.200 174.600 -0.256 0.000 1.168 167 S CA -0.732 57.400 58.200 -0.112 0.000 0.994 167 S CB 1.516 64.706 63.200 -0.017 0.000 1.054 167 S HN 0.422 nan 8.310 nan 0.000 0.555 168 Y N -0.450 119.844 120.300 -0.010 0.000 2.446 168 Y HA 0.574 5.077 4.550 -0.077 0.000 0.338 168 Y C -0.720 175.049 175.900 -0.219 0.000 1.055 168 Y CA -0.718 57.346 58.100 -0.060 0.000 1.101 168 Y CB 1.563 40.012 38.460 -0.019 0.000 1.221 168 Y HN 0.773 nan 8.280 nan 0.000 0.460 169 Y N 3.055 123.310 120.300 -0.074 0.000 2.361 169 Y HA 0.510 5.020 4.550 -0.066 0.000 0.337 169 Y C -1.821 174.165 175.900 0.144 0.000 0.965 169 Y CA -1.673 56.375 58.100 -0.086 0.000 1.091 169 Y CB 0.721 39.222 38.460 0.068 0.000 1.182 169 Y HN 0.561 nan 8.280 nan 0.000 0.450 170 Y N 3.762 124.039 120.300 -0.038 0.000 2.420 170 Y HA 0.795 5.295 4.550 -0.083 0.000 0.334 170 Y C 0.630 176.472 175.900 -0.096 0.000 1.094 170 Y CA -1.100 56.993 58.100 -0.013 0.000 1.126 170 Y CB 2.301 40.743 38.460 -0.030 0.000 1.217 170 Y HN 0.808 nan 8.280 nan 0.000 0.462 171 G N 0.423 109.283 108.800 0.100 0.000 2.660 171 G HA2 0.419 4.334 3.960 -0.076 0.000 0.294 171 G HA3 0.419 4.334 3.960 -0.076 0.000 0.294 171 G C -2.035 172.735 174.900 -0.218 0.000 1.369 171 G CA -0.765 44.214 45.100 -0.201 0.000 0.912 171 G HN 0.662 nan 8.290 nan 0.000 0.479 172 H N 0.936 119.900 119.070 -0.176 0.000 2.504 172 H HA 0.364 4.912 4.556 -0.013 0.000 0.322 172 H C -0.428 174.837 175.328 -0.105 0.000 1.055 172 H CA -0.321 55.673 56.048 -0.090 0.000 1.231 172 H CB 2.068 31.802 29.762 -0.046 0.000 1.417 172 H HN 0.418 nan 8.280 nan 0.000 0.472 173 M N 2.976 122.591 119.600 0.025 0.000 2.300 173 M HA 0.275 4.710 4.480 -0.076 0.000 0.348 173 M C -0.949 175.387 176.300 0.060 0.000 1.151 173 M CA -0.194 55.101 55.300 -0.008 0.000 1.046 173 M CB 0.889 33.453 32.600 -0.060 0.000 1.647 173 M HN 0.375 nan 8.290 nan 0.000 0.451 174 T N 3.302 117.869 114.554 0.020 0.000 2.824 174 T HA 0.550 4.854 4.350 -0.076 0.000 0.282 174 T C -0.978 173.664 174.700 -0.097 0.000 0.993 174 T CA -0.567 61.531 62.100 -0.004 0.000 0.967 174 T CB 1.645 70.574 68.868 0.101 0.000 0.960 174 T HN 0.686 nan 8.240 nan 0.000 0.441 175 T N 3.010 117.464 114.554 -0.166 0.000 2.861 175 T HA 0.554 4.858 4.350 -0.076 0.000 0.287 175 T C -0.786 173.855 174.700 -0.099 0.000 1.003 175 T CA -0.534 61.412 62.100 -0.257 0.000 0.977 175 T CB 0.868 69.377 68.868 -0.598 0.000 0.996 175 T HN 0.441 nan 8.240 nan 0.000 0.448 176 F N 2.445 122.199 119.950 -0.325 0.000 2.415 176 F HA 0.476 4.958 4.527 -0.075 0.000 0.348 176 F C -0.498 175.201 175.800 -0.168 0.000 1.119 176 F CA -1.056 56.835 58.000 -0.182 0.000 1.069 176 F CB 1.020 39.989 39.000 -0.052 0.000 1.124 176 F HN 0.524 nan 8.300 nan 0.000 0.472 177 Y N 2.778 123.284 120.300 0.344 0.000 2.352 177 Y HA 0.529 5.035 4.550 -0.073 0.000 0.339 177 Y C -0.101 176.053 175.900 0.423 0.000 0.992 177 Y CA -0.989 57.406 58.100 0.492 0.000 1.100 177 Y CB 1.545 40.355 38.460 0.583 0.000 1.192 177 Y HN 0.422 nan 8.280 nan 0.000 0.458 178 R N 2.037 122.897 120.500 0.600 0.000 2.483 178 R HA 0.420 4.714 4.340 -0.076 0.000 0.303 178 R C -0.829 175.690 176.300 0.365 0.000 0.987 178 R CA -0.472 55.891 56.100 0.438 0.000 0.881 178 R CB 1.542 32.008 30.300 0.277 0.000 1.177 178 R HN 0.758 nan 8.270 nan 0.000 0.451 179 S N 2.435 118.258 115.700 0.205 0.000 2.562 179 S HA 0.097 4.521 4.470 -0.076 0.000 0.281 179 S C 0.654 175.285 174.600 0.051 0.000 1.333 179 S CA -0.001 58.173 58.200 -0.043 0.000 1.052 179 S CB 0.809 63.745 63.200 -0.441 0.000 0.884 179 S HN 0.693 nan 8.310 nan 0.000 0.506 180 K N 2.007 122.431 120.400 0.039 0.000 2.404 180 K HA 0.091 4.365 4.320 -0.076 0.000 0.194 180 K C 0.145 176.748 176.600 0.006 0.000 1.023 180 K CA 0.044 56.347 56.287 0.027 0.000 1.094 180 K CB 0.172 32.684 32.500 0.019 0.000 0.841 180 K HN 0.454 nan 8.250 nan 0.000 0.523 181 K N 2.129 122.519 120.400 -0.017 0.000 2.262 181 K HA 0.067 4.342 4.320 -0.076 0.000 0.288 181 K C -0.300 176.299 176.600 -0.002 0.000 1.090 181 K CA -0.112 56.167 56.287 -0.015 0.000 0.918 181 K CB 0.780 33.260 32.500 -0.033 0.000 1.139 181 K HN -0.183 nan 8.250 nan 0.000 0.462 182 S N 3.554 119.260 115.700 0.010 0.000 2.563 182 S HA 0.187 4.612 4.470 -0.076 0.000 0.294 182 S C 1.150 175.760 174.600 0.016 0.000 1.279 182 S CA 1.219 59.429 58.200 0.017 0.000 1.069 182 S CB -0.201 63.008 63.200 0.015 0.000 0.828 182 S HN 1.028 nan 8.310 nan 0.000 0.497 183 G N 3.024 111.838 108.800 0.024 0.000 2.179 183 G HA2 -0.278 3.637 3.960 -0.076 0.000 0.260 183 G HA3 -0.278 3.637 3.960 -0.076 0.000 0.260 183 G C 0.061 174.977 174.900 0.026 0.000 0.977 183 G CA 0.472 45.585 45.100 0.022 0.000 0.641 183 G HN 0.919 nan 8.290 nan 0.000 0.533 184 Q N 1.627 121.447 119.800 0.033 0.000 2.289 184 Q HA 0.377 4.672 4.340 -0.076 0.000 0.273 184 Q C -1.576 174.485 176.000 0.101 0.000 1.029 184 Q CA -1.155 54.672 55.803 0.041 0.000 0.896 184 Q CB 0.721 29.451 28.738 -0.013 0.000 1.182 184 Q HN 0.360 nan 8.270 nan 0.000 0.385 185 P HA 0.036 nan 4.420 nan 0.000 0.272 185 P C -0.538 176.791 177.300 0.047 0.000 1.223 185 P CA -0.039 63.084 63.100 0.038 0.000 0.784 185 P CB 0.679 32.380 31.700 0.001 0.000 0.923 186 L N 3.311 124.482 121.223 -0.087 0.000 2.483 186 L HA 0.172 4.466 4.340 -0.076 0.000 0.275 186 L C -1.242 175.506 176.870 -0.203 0.000 1.220 186 L CA -1.566 53.090 54.840 -0.306 0.000 0.833 186 L CB -0.659 41.216 42.059 -0.306 0.000 1.102 186 L HN 0.379 nan 8.230 nan 0.000 0.490 187 P HA 0.023 nan 4.420 nan 0.000 0.269 187 P C -0.135 177.126 177.300 -0.065 0.000 1.217 187 P CA -0.297 62.714 63.100 -0.148 0.000 0.783 187 P CB 0.419 32.038 31.700 -0.136 0.000 0.898 188 G N 0.916 109.715 108.800 -0.003 0.000 2.599 188 G HA2 0.237 4.151 3.960 -0.076 0.000 0.264 188 G HA3 0.237 4.151 3.960 -0.076 0.000 0.264 188 G C -0.771 174.230 174.900 0.168 0.000 1.200 188 G CA -0.714 44.427 45.100 0.068 0.000 0.896 188 G HN 0.502 nan 8.290 nan 0.000 0.536 189 F N 2.832 122.781 119.950 -0.001 0.000 2.623 189 F HA 0.274 4.754 4.527 -0.079 0.000 0.383 189 F C 0.944 176.729 175.800 -0.025 0.000 1.077 189 F CA 0.555 58.511 58.000 -0.073 0.000 1.268 189 F CB 0.232 39.170 39.000 -0.105 0.000 1.053 189 F HN 0.723 nan 8.300 nan 0.000 0.571 190 H N 3.631 122.103 119.070 -0.998 0.000 2.883 190 H HA 0.443 4.955 4.556 -0.073 0.000 0.277 190 H C -1.968 172.637 175.328 -1.205 0.000 1.451 190 H CA -1.245 54.299 56.048 -0.841 0.000 1.157 190 H CB 0.626 30.211 29.762 -0.294 0.000 1.851 190 H HN 0.483 nan 8.280 nan 0.000 0.566 191 F N -0.194 119.429 119.950 -0.544 0.000 2.593 191 F HA 0.650 5.130 4.527 -0.078 0.000 0.320 191 F C -0.026 175.536 175.800 -0.396 0.000 1.060 191 F CA -0.887 56.763 58.000 -0.584 0.000 0.940 191 F CB 2.178 40.691 39.000 -0.811 0.000 1.268 191 F HN 0.301 nan 8.300 nan 0.000 0.475 192 I N 2.025 122.568 120.570 -0.045 0.000 2.447 192 I HA 0.317 4.442 4.170 -0.076 0.000 0.287 192 I C -0.960 175.116 176.117 -0.069 0.000 1.023 192 I CA -0.912 60.331 61.300 -0.096 0.000 1.083 192 I CB 1.932 39.800 38.000 -0.218 0.000 1.245 192 I HN 0.492 nan 8.210 nan 0.000 0.434 193 K N 5.629 126.035 120.400 0.010 0.000 2.205 193 K HA 0.502 4.776 4.320 -0.076 0.000 0.279 193 K C -0.764 175.722 176.600 -0.190 0.000 1.027 193 K CA -0.584 55.703 56.287 -0.000 0.000 0.932 193 K CB 0.874 33.374 32.500 -0.000 0.000 1.032 193 K HN 0.505 nan 8.250 nan 0.000 0.466 194 H N 1.748 120.863 119.070 0.075 0.000 2.690 194 H HA 0.368 4.879 4.556 -0.074 0.000 0.368 194 H C -0.816 174.538 175.328 0.044 0.000 1.150 194 H CA -0.837 55.252 56.048 0.068 0.000 1.174 194 H CB 2.487 32.277 29.762 0.045 0.000 1.684 194 H HN 0.430 nan 8.280 nan 0.000 0.538 195 R N 2.853 123.452 120.500 0.165 0.000 2.500 195 R HA 0.326 4.621 4.340 -0.076 0.000 0.299 195 R C -1.751 174.518 176.300 -0.052 0.000 1.038 195 R CA -0.630 55.499 56.100 0.049 0.000 0.903 195 R CB 1.333 31.654 30.300 0.034 0.000 1.177 195 R HN 0.557 nan 8.270 nan 0.000 0.455 196 L N 5.440 126.635 121.223 -0.046 0.000 2.313 196 L HA 0.608 4.903 4.340 -0.076 0.000 0.283 196 L C -1.411 175.407 176.870 -0.088 0.000 1.013 196 L CA -0.770 54.017 54.840 -0.088 0.000 0.816 196 L CB 1.816 43.856 42.059 -0.032 0.000 1.236 196 L HN 0.363 nan 8.230 nan 0.000 0.419 197 V N 4.288 124.118 119.914 -0.139 0.000 2.588 197 V HA 0.359 4.434 4.120 -0.076 0.000 0.304 197 V C -0.495 175.555 176.094 -0.073 0.000 1.042 197 V CA -0.927 61.316 62.300 -0.094 0.000 0.877 197 V CB 1.961 33.709 31.823 -0.125 0.000 0.996 197 V HN 0.634 nan 8.190 nan 0.000 0.425 198 K N 2.293 122.681 120.400 -0.020 0.000 2.250 198 K HA 0.249 4.523 4.320 -0.076 0.000 0.285 198 K C 1.135 177.712 176.600 -0.038 0.000 1.097 198 K CA 0.090 56.365 56.287 -0.019 0.000 0.913 198 K CB 0.827 33.343 32.500 0.026 0.000 1.179 198 K HN 0.932 nan 8.250 nan 0.000 0.462 199 T N -0.053 114.465 114.554 -0.059 0.000 3.043 199 T HA 0.026 4.331 4.350 -0.076 0.000 0.263 199 T C 0.522 175.193 174.700 -0.047 0.000 1.094 199 T CA 0.467 62.537 62.100 -0.050 0.000 1.127 199 T CB 0.208 69.045 68.868 -0.053 0.000 0.905 199 T HN 0.276 nan 8.240 nan 0.000 0.490 200 K N 0.692 121.055 120.400 -0.061 0.000 2.553 200 K HA 0.599 4.874 4.320 -0.076 0.000 0.250 200 K C -2.009 174.538 176.600 -0.089 0.000 0.953 200 K CA -0.638 55.609 56.287 -0.067 0.000 0.800 200 K CB 3.155 35.617 32.500 -0.063 0.000 1.243 200 K HN -0.055 nan 8.250 nan 0.000 0.435 201 V N 2.720 122.579 119.914 -0.092 0.000 2.482 201 V HA 0.215 4.290 4.120 -0.076 0.000 0.295 201 V C -0.529 175.472 176.094 -0.155 0.000 1.026 201 V CA -0.888 61.338 62.300 -0.123 0.000 0.856 201 V CB 1.678 33.444 31.823 -0.095 0.000 1.001 201 V HN 0.678 nan 8.190 nan 0.000 0.424 202 E N 5.967 126.072 120.200 -0.158 0.000 2.366 202 E HA 0.357 4.662 4.350 -0.076 0.000 0.266 202 E C -2.464 173.988 176.600 -0.246 0.000 1.051 202 E CA -1.490 54.814 56.400 -0.159 0.000 0.884 202 E CB 0.695 30.326 29.700 -0.114 0.000 1.006 202 E HN 0.424 nan 8.360 nan 0.000 0.417 203 P HA 0.006 nan 4.420 nan 0.000 0.265 203 P C 0.403 177.519 177.300 -0.306 0.000 1.187 203 P CA 1.109 64.035 63.100 -0.290 0.000 0.766 203 P CB 0.521 32.105 31.700 -0.193 0.000 0.820 204 G N 2.126 110.673 108.800 -0.421 0.000 2.168 204 G HA2 -0.342 3.572 3.960 -0.076 0.000 0.263 204 G HA3 -0.342 3.572 3.960 -0.076 0.000 0.263 204 G C 0.515 175.293 174.900 -0.203 0.000 0.977 204 G CA 0.048 44.965 45.100 -0.305 0.000 0.659 204 G HN 0.520 nan 8.290 nan 0.000 0.533 205 F N -1.075 118.782 119.950 -0.155 0.000 3.100 205 F HA -0.286 4.197 4.527 -0.073 0.000 0.283 205 F C 1.865 177.625 175.800 -0.067 0.000 0.900 205 F CA 1.540 59.424 58.000 -0.193 0.000 1.010 205 F CB -1.627 37.255 39.000 -0.197 0.000 1.029 205 F HN 0.416 nan 8.300 nan 0.000 0.637 206 K N -0.359 120.049 120.400 0.014 0.000 2.148 206 K HA 0.040 4.315 4.320 -0.076 0.000 0.204 206 K C 0.631 177.260 176.600 0.047 0.000 1.050 206 K CA 1.262 57.557 56.287 0.014 0.000 0.942 206 K CB 0.050 32.526 32.500 -0.040 0.000 0.724 206 K HN 0.383 nan 8.250 nan 0.000 0.446 207 M N 0.543 120.143 119.600 0.000 0.000 2.378 207 M HA 0.310 4.745 4.480 -0.076 0.000 0.289 207 M C -1.435 174.799 176.300 -0.110 0.000 1.136 207 M CA -0.760 54.530 55.300 -0.017 0.000 0.917 207 M CB 3.002 35.584 32.600 -0.029 0.000 1.669 207 M HN -0.336 nan 8.290 nan 0.000 0.461 208 V N 1.440 121.246 119.914 -0.180 0.000 2.760 208 V HA 0.451 4.526 4.120 -0.076 0.000 0.309 208 V C -0.821 175.153 176.094 -0.199 0.000 1.077 208 V CA -0.765 61.364 62.300 -0.285 0.000 0.910 208 V CB 2.438 33.846 31.823 -0.693 0.000 1.008 208 V HN 0.822 nan 8.190 nan 0.000 0.424 209 E N 3.746 123.856 120.200 -0.149 0.000 2.151 209 E HA 0.592 4.897 4.350 -0.076 0.000 0.275 209 E C -0.935 175.596 176.600 -0.114 0.000 0.936 209 E CA -0.565 55.764 56.400 -0.118 0.000 0.777 209 E CB 1.920 31.569 29.700 -0.085 0.000 1.108 209 E HN 0.782 nan 8.360 nan 0.000 0.401 210 Q N 0.913 120.637 119.800 -0.127 0.000 2.397 210 Q HA 0.820 5.115 4.340 -0.076 0.000 0.275 210 Q C -1.505 174.368 176.000 -0.211 0.000 1.090 210 Q CA -1.270 54.457 55.803 -0.126 0.000 0.809 210 Q CB 2.156 30.862 28.738 -0.054 0.000 1.362 210 Q HN 0.411 nan 8.270 nan 0.000 0.431 211 A N 1.352 124.027 122.820 -0.242 0.000 2.386 211 A HA 0.642 4.917 4.320 -0.076 0.000 0.311 211 A C -1.294 176.053 177.584 -0.396 0.000 1.068 211 A CA -0.610 51.224 52.037 -0.338 0.000 0.743 211 A CB 1.987 20.806 19.000 -0.302 0.000 1.258 211 A HN 0.745 nan 8.150 nan 0.000 0.429 212 E N 1.329 121.297 120.200 -0.387 0.000 2.234 212 E HA 0.533 4.838 4.350 -0.076 0.000 0.266 212 E C -1.862 174.820 176.600 0.136 0.000 0.877 212 E CA -0.420 55.883 56.400 -0.161 0.000 0.758 212 E CB 1.273 30.978 29.700 0.009 0.000 1.170 212 E HN 0.561 nan 8.360 nan 0.000 0.415 213 Y N 0.571 120.946 120.300 0.125 0.000 2.352 213 Y HA 0.672 5.177 4.550 -0.075 0.000 0.339 213 Y C 0.066 176.038 175.900 0.121 0.000 0.992 213 Y CA -1.417 56.763 58.100 0.133 0.000 1.100 213 Y CB 2.044 40.551 38.460 0.078 0.000 1.192 213 Y HN 0.509 nan 8.280 nan 0.000 0.458 214 A N 1.786 124.762 122.820 0.259 0.000 2.427 214 A HA 0.841 5.116 4.320 -0.076 0.000 0.298 214 A C -0.952 176.628 177.584 -0.008 0.000 1.036 214 A CA -0.642 51.423 52.037 0.047 0.000 0.701 214 A CB 1.272 20.294 19.000 0.037 0.000 1.250 214 A HN 0.606 nan 8.150 nan 0.000 0.412 215 T N 1.607 116.107 114.554 -0.090 0.000 2.928 215 T HA 0.651 4.955 4.350 -0.076 0.000 0.296 215 T C 0.014 174.641 174.700 -0.122 0.000 1.000 215 T CA 0.099 62.143 62.100 -0.094 0.000 0.989 215 T CB 1.580 70.423 68.868 -0.042 0.000 1.005 215 T HN 1.377 nan 8.240 nan 0.000 0.442 216 A N 3.284 125.914 122.820 -0.318 0.000 2.354 216 A HA 0.732 5.007 4.320 -0.076 0.000 0.269 216 A C -0.163 177.391 177.584 -0.050 0.000 1.109 216 A CA -0.199 51.631 52.037 -0.345 0.000 0.800 216 A CB -0.173 18.149 19.000 -1.129 0.000 1.045 216 A HN 1.115 nan 8.150 nan 0.000 0.489 217 H N -1.658 117.406 119.070 -0.009 0.000 3.017 217 H HA 0.687 5.197 4.556 -0.076 0.000 0.346 217 H C -0.591 174.861 175.328 0.206 0.000 1.286 217 H CA -0.592 55.487 56.048 0.051 0.000 1.120 217 H CB 0.904 30.675 29.762 0.014 0.000 1.860 217 H HN 0.756 nan 8.280 nan 0.000 0.542 218 V N -1.828 118.219 119.914 0.222 0.000 3.345 218 V HA 0.458 4.532 4.120 -0.076 0.000 0.308 218 V C 0.333 176.612 176.094 0.309 0.000 1.168 218 V CA -0.999 61.471 62.300 0.283 0.000 1.024 218 V CB 1.488 33.443 31.823 0.221 0.000 1.211 218 V HN 1.058 nan 8.190 nan 0.000 0.461 219 C N 2.326 121.809 119.300 0.305 0.000 2.566 219 C HA 0.406 4.821 4.460 -0.076 0.000 0.393 219 C C 1.329 176.393 174.990 0.122 0.000 1.309 219 C CA 0.450 59.573 59.018 0.176 0.000 1.801 219 C CB -1.084 26.775 27.740 0.198 0.000 2.493 219 C HN 1.096 nan 8.230 nan 0.000 0.575 220 D N 4.528 124.973 120.400 0.075 0.000 2.339 220 D HA 0.034 4.628 4.640 -0.076 0.000 0.217 220 D C 0.475 176.791 176.300 0.026 0.000 1.050 220 D CA 0.049 54.077 54.000 0.046 0.000 0.856 220 D CB -0.313 40.501 40.800 0.023 0.000 0.922 220 D HN 0.615 nan 8.370 nan 0.000 0.518 221 L N 1.660 122.898 121.223 0.025 0.000 2.461 221 L HA 0.226 4.521 4.340 -0.076 0.000 0.272 221 L C -1.416 175.467 176.870 0.023 0.000 1.197 221 L CA -1.481 53.369 54.840 0.016 0.000 0.836 221 L CB -0.108 41.958 42.059 0.012 0.000 1.105 221 L HN -0.045 nan 8.230 nan 0.000 0.477 222 P HA 0.136 nan 4.420 nan 0.000 0.271 222 P C -0.992 176.318 177.300 0.017 0.000 1.244 222 P CA -0.348 62.761 63.100 0.015 0.000 0.793 222 P CB 0.674 32.380 31.700 0.009 0.000 0.984 223 K N 0.729 121.138 120.400 0.016 0.000 2.095 223 K HA 0.388 4.663 4.320 -0.076 0.000 0.252 223 K C -1.352 175.252 176.600 0.007 0.000 0.977 223 K CA -1.350 54.945 56.287 0.013 0.000 0.900 223 K CB -0.303 32.206 32.500 0.014 0.000 1.060 223 K HN 0.502 nan 8.250 nan 0.000 0.449 224 P HA 0.000 nan 4.420 nan 0.000 0.216 224 P CA 0.000 63.101 63.100 0.001 0.000 0.800 224 P CB 0.000 31.699 31.700 -0.001 0.000 0.726