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 2g1y_1_B DATA FIRST_RESID 3 DATA SEQUENCE SSVILTNYMD TQYYGEIGIG TPPQTFKVVF DTGSSNVWVP SSKcSRLYTA DATA SEQUENCE cVYHKLFDAS DSSSYKHNGT ELTLRYSTGT VSGFLSQDII TVGGITVTQM DATA SEQUENCE FGEVTEMPAL PFMLAEFDGV VGMGFIEQAI GRVTPIFDNI ISQGVLKEDV DATA SEQUENCE FSFYYNRDSE NSQSLGGQIV LGGSDPQHYE GNFHYINLIK TGVWQIQMKG DATA SEQUENCE VSVGSSTLLc EDGcLALVDT GASYISGSTS SIEKLMEALG AKKRLFDYVV DATA SEQUENCE KcNEGPTLPD ISFHLGGKEY TLTSADYVFQ ESYSSKKLcT LAIHAMDIPP DATA SEQUENCE PTGPTWALGA TFIRKFYTEF DRRNNRIGFA LAR 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 3 S HA 0.000 nan 4.470 nan 0.000 0.327 3 S C 0.000 174.593 174.600 -0.012 0.000 1.055 3 S CA 0.000 58.212 58.200 0.020 0.000 1.107 3 S CB 0.000 63.212 63.200 0.020 0.000 0.593 4 S N 2.323 118.010 115.700 -0.023 0.000 2.542 4 S HA 0.873 5.343 4.470 -0.000 0.000 0.293 4 S C -0.715 173.840 174.600 -0.075 0.000 1.089 4 S CA -0.618 57.547 58.200 -0.058 0.000 0.961 4 S CB 1.611 64.806 63.200 -0.008 0.000 1.062 4 S HN 1.775 nan 8.310 nan 0.000 0.483 5 V N 2.958 122.786 119.914 -0.143 0.000 2.577 5 V HA 0.592 4.712 4.120 -0.000 0.000 0.303 5 V C -0.861 175.186 176.094 -0.078 0.000 1.042 5 V CA -1.047 61.194 62.300 -0.100 0.000 0.872 5 V CB 1.003 32.752 31.823 -0.124 0.000 0.998 5 V HN 1.011 nan 8.190 nan 0.000 0.423 6 I N 6.865 127.431 120.570 -0.006 0.000 2.556 6 I HA 0.264 4.434 4.170 -0.000 0.000 0.284 6 I C -0.026 176.108 176.117 0.028 0.000 1.114 6 I CA 0.135 61.447 61.300 0.019 0.000 1.418 6 I CB 0.853 38.875 38.000 0.037 0.000 1.394 6 I HN 0.506 nan 8.210 nan 0.000 0.552 7 L N 5.463 126.702 121.223 0.027 0.000 2.334 7 L HA 0.495 4.835 4.340 -0.000 0.000 0.272 7 L C 0.021 176.834 176.870 -0.095 0.000 1.020 7 L CA -0.684 54.158 54.840 0.004 0.000 0.812 7 L CB 1.594 43.699 42.059 0.076 0.000 1.264 7 L HN 0.472 nan 8.230 nan 0.000 0.439 8 T N 1.113 115.489 114.554 -0.297 0.000 2.799 8 T HA 0.181 4.531 4.350 -0.000 0.000 0.286 8 T C -0.258 174.059 174.700 -0.640 0.000 0.973 8 T CA -0.406 61.449 62.100 -0.409 0.000 1.035 8 T CB 0.770 69.376 68.868 -0.437 0.000 0.932 8 T HN 0.568 nan 8.240 nan 0.000 0.469 9 N N 2.129 120.553 118.700 -0.460 0.000 2.437 9 N HA 0.261 5.001 4.740 -0.000 0.000 0.259 9 N C -1.493 173.783 175.510 -0.390 0.000 0.983 9 N CA -0.549 52.094 53.050 -0.678 0.000 0.937 9 N CB 0.575 38.758 38.487 -0.507 0.000 1.122 9 N HN 0.557 nan 8.380 nan 0.000 0.499 10 Y N 5.959 125.953 120.300 -0.511 0.000 2.402 10 Y HA 0.268 4.818 4.550 -0.000 0.000 0.332 10 Y C 0.413 176.179 175.900 -0.222 0.000 0.960 10 Y CA -0.523 57.448 58.100 -0.214 0.000 1.228 10 Y CB 0.365 38.846 38.460 0.036 0.000 1.120 10 Y HN 0.705 nan 8.280 nan 0.000 0.491 11 M N 4.621 123.852 119.600 -0.614 0.000 2.703 11 M HA -0.402 4.078 4.480 -0.000 0.000 0.186 11 M C 0.032 176.108 176.300 -0.374 0.000 0.582 11 M CA 1.532 56.495 55.300 -0.563 0.000 0.578 11 M CB -1.023 31.089 32.600 -0.814 0.000 2.115 11 M HN 0.790 nan 8.290 nan 0.000 0.611 12 D N -2.191 118.024 120.400 -0.309 0.000 2.978 12 D HA -0.177 4.463 4.640 -0.000 0.000 0.205 12 D C 1.082 177.357 176.300 -0.042 0.000 1.093 12 D CA 2.133 56.069 54.000 -0.106 0.000 1.006 12 D CB -1.177 39.703 40.800 0.133 0.000 1.116 12 D HN 0.826 nan 8.370 nan 0.000 0.419 13 T N -3.602 110.843 114.554 -0.182 0.000 3.023 13 T HA 0.280 4.630 4.350 -0.000 0.000 0.253 13 T C 0.575 175.240 174.700 -0.058 0.000 1.038 13 T CA -0.062 61.946 62.100 -0.154 0.000 0.962 13 T CB 0.820 69.581 68.868 -0.178 0.000 1.018 13 T HN 0.121 nan 8.240 nan 0.000 0.521 14 Q N 0.191 119.949 119.800 -0.071 0.000 2.271 14 Q HA 0.511 4.851 4.340 -0.000 0.000 0.268 14 Q C -2.090 173.783 176.000 -0.211 0.000 1.021 14 Q CA -0.745 55.111 55.803 0.088 0.000 0.802 14 Q CB 2.345 31.335 28.738 0.421 0.000 1.282 14 Q HN 0.399 nan 8.270 nan 0.000 0.431 15 Y N 1.941 122.150 120.300 -0.151 0.000 2.361 15 Y HA 0.567 5.117 4.550 -0.000 0.000 0.337 15 Y C -0.887 174.948 175.900 -0.108 0.000 0.965 15 Y CA -0.792 57.079 58.100 -0.383 0.000 1.091 15 Y CB 1.430 39.372 38.460 -0.863 0.000 1.182 15 Y HN 0.515 nan 8.280 nan 0.000 0.450 16 Y N -0.257 120.087 120.300 0.075 0.000 2.592 16 Y HA 0.919 5.469 4.550 -0.000 0.000 0.334 16 Y C -0.460 175.526 175.900 0.142 0.000 1.136 16 Y CA -1.707 56.445 58.100 0.087 0.000 1.042 16 Y CB 1.153 39.630 38.460 0.028 0.000 1.325 16 Y HN 0.699 nan 8.280 nan 0.000 0.457 17 G N 0.409 109.425 108.800 0.361 0.000 3.022 17 G HA2 0.651 4.611 3.960 -0.000 0.000 0.284 17 G HA3 0.651 4.611 3.960 -0.000 0.000 0.284 17 G C -1.754 173.307 174.900 0.269 0.000 1.375 17 G CA -1.301 43.985 45.100 0.310 0.000 0.902 17 G HN 0.641 nan 8.290 nan 0.000 0.538 18 E N -0.727 119.600 120.200 0.212 0.000 2.202 18 E HA 0.610 4.960 4.350 -0.000 0.000 0.272 18 E C -0.240 176.452 176.600 0.153 0.000 0.951 18 E CA -0.522 55.967 56.400 0.148 0.000 0.813 18 E CB 2.552 32.309 29.700 0.093 0.000 1.151 18 E HN 0.645 nan 8.360 nan 0.000 0.398 19 I N -2.449 118.187 120.570 0.109 0.000 2.969 19 I HA 0.831 5.001 4.170 -0.000 0.000 0.307 19 I C -0.409 175.753 176.117 0.075 0.000 1.149 19 I CA -1.146 60.209 61.300 0.092 0.000 1.008 19 I CB 2.336 40.365 38.000 0.049 0.000 1.232 19 I HN 0.522 nan 8.210 nan 0.000 0.435 20 G N 4.140 112.971 108.800 0.052 0.000 2.452 20 G HA2 0.769 4.729 3.960 -0.000 0.000 0.324 20 G HA3 0.769 4.729 3.960 -0.000 0.000 0.324 20 G C -1.144 173.787 174.900 0.052 0.000 1.214 20 G CA -0.777 44.354 45.100 0.051 0.000 0.947 20 G HN 0.618 nan 8.290 nan 0.000 0.478 21 I N 1.325 121.967 120.570 0.121 0.000 2.466 21 I HA 0.665 4.835 4.170 -0.000 0.000 0.289 21 I C 0.583 176.862 176.117 0.270 0.000 1.026 21 I CA -0.328 61.011 61.300 0.064 0.000 1.078 21 I CB 1.865 39.746 38.000 -0.198 0.000 1.249 21 I HN 1.043 nan 8.210 nan 0.000 0.429 22 G N 3.919 112.867 108.800 0.247 0.000 2.756 22 G HA2 -0.121 3.839 3.960 -0.000 0.000 0.678 22 G HA3 -0.121 3.839 3.960 -0.000 0.000 0.678 22 G C -0.656 174.358 174.900 0.189 0.000 1.349 22 G CA -0.889 44.401 45.100 0.316 0.000 0.847 22 G HN 0.580 nan 8.290 nan 0.000 0.548 23 T N 3.592 118.247 114.554 0.168 0.000 2.833 23 T HA 0.663 5.013 4.350 -0.000 0.000 0.297 23 T C -2.116 172.637 174.700 0.088 0.000 1.015 23 T CA -0.525 61.640 62.100 0.109 0.000 0.963 23 T CB 2.415 71.342 68.868 0.098 0.000 0.955 23 T HN 0.681 nan 8.240 nan 0.000 0.449 24 P HA 0.291 nan 4.420 nan 0.000 0.274 24 P C -2.751 174.589 177.300 0.068 0.000 1.246 24 P CA -1.825 61.306 63.100 0.053 0.000 0.795 24 P CB -0.141 31.577 31.700 0.029 0.000 1.006 25 P HA 0.075 nan 4.420 nan 0.000 0.267 25 P C -0.615 176.696 177.300 0.018 0.000 1.205 25 P CA 0.458 63.593 63.100 0.059 0.000 0.765 25 P CB 0.527 32.248 31.700 0.036 0.000 0.828 26 Q N 1.501 121.322 119.800 0.034 0.000 2.325 26 Q HA 0.286 4.626 4.340 -0.000 0.000 0.262 26 Q C -0.148 175.605 176.000 -0.411 0.000 0.968 26 Q CA -0.493 55.224 55.803 -0.144 0.000 0.877 26 Q CB 1.226 29.958 28.738 -0.010 0.000 1.253 26 Q HN 0.382 nan 8.270 nan 0.000 0.448 27 T N 3.497 117.772 114.554 -0.464 0.000 2.794 27 T HA 0.385 4.735 4.350 -0.000 0.000 0.296 27 T C -0.643 173.652 174.700 -0.675 0.000 0.949 27 T CA 0.155 62.012 62.100 -0.404 0.000 1.101 27 T CB 0.023 68.774 68.868 -0.194 0.000 0.905 27 T HN 0.224 nan 8.240 nan 0.000 0.516 28 F N 1.439 121.379 119.950 -0.016 0.000 2.563 28 F HA 0.457 4.984 4.527 -0.000 0.000 0.316 28 F C 0.495 176.270 175.800 -0.041 0.000 1.076 28 F CA -1.319 56.657 58.000 -0.040 0.000 0.921 28 F CB 1.768 40.711 39.000 -0.096 0.000 1.209 28 F HN 0.230 nan 8.300 nan 0.000 0.462 29 K N 2.735 123.228 120.400 0.155 0.000 2.262 29 K HA 0.609 4.929 4.320 -0.000 0.000 0.282 29 K C -0.864 175.753 176.600 0.029 0.000 1.066 29 K CA -0.577 55.776 56.287 0.111 0.000 0.901 29 K CB 1.371 33.905 32.500 0.057 0.000 1.089 29 K HN 0.500 nan 8.250 nan 0.000 0.476 30 V N -0.190 119.697 119.914 -0.045 0.000 3.001 30 V HA 0.563 4.683 4.120 -0.000 0.000 0.314 30 V C -0.410 175.476 176.094 -0.347 0.000 1.099 30 V CA -1.026 61.101 62.300 -0.288 0.000 0.989 30 V CB 1.943 33.446 31.823 -0.533 0.000 1.040 30 V HN 0.321 nan 8.190 nan 0.000 0.434 31 V N 2.953 122.563 119.914 -0.506 0.000 2.439 31 V HA 0.462 4.582 4.120 -0.000 0.000 0.282 31 V C -0.478 175.367 176.094 -0.415 0.000 1.039 31 V CA -0.116 61.951 62.300 -0.388 0.000 0.913 31 V CB 1.188 32.626 31.823 -0.643 0.000 0.983 31 V HN 0.746 nan 8.190 nan 0.000 0.460 32 F N 3.042 123.015 119.950 0.039 0.000 2.375 32 F HA 0.338 4.865 4.527 0.000 0.000 0.362 32 F C 0.396 176.256 175.800 0.099 0.000 1.129 32 F CA -0.430 57.627 58.000 0.095 0.000 1.154 32 F CB 0.729 39.829 39.000 0.167 0.000 1.205 32 F HN 0.427 nan 8.300 nan 0.000 0.513 33 D N 2.139 122.551 120.400 0.020 0.000 2.427 33 D HA 0.119 4.759 4.640 -0.000 0.000 0.226 33 D C 1.016 177.257 176.300 -0.099 0.000 1.076 33 D CA -0.317 53.639 54.000 -0.075 0.000 0.849 33 D CB 1.128 41.881 40.800 -0.079 0.000 1.052 33 D HN 0.553 nan 8.370 nan 0.000 0.515 34 T N -0.060 114.337 114.554 -0.261 0.000 3.148 34 T HA 0.116 4.466 4.350 -0.000 0.000 0.253 34 T C 1.562 176.320 174.700 0.096 0.000 1.134 34 T CA 0.182 62.143 62.100 -0.231 0.000 1.051 34 T CB 0.158 68.521 68.868 -0.841 0.000 0.959 34 T HN 0.307 nan 8.240 nan 0.000 0.525 35 G N 1.060 109.900 108.800 0.066 0.000 3.233 35 G HA2 0.430 4.390 3.960 -0.000 0.000 0.227 35 G HA3 0.430 4.390 3.960 -0.000 0.000 0.227 35 G C 0.248 175.268 174.900 0.200 0.000 1.175 35 G CA 0.088 45.280 45.100 0.153 0.000 0.781 35 G HN 0.794 nan 8.290 nan 0.000 0.542 36 S N -2.206 113.614 115.700 0.199 0.000 2.615 36 S HA 0.583 5.053 4.470 -0.000 0.000 0.269 36 S C -0.058 174.651 174.600 0.182 0.000 1.161 36 S CA -0.233 58.102 58.200 0.225 0.000 0.817 36 S CB 1.657 65.072 63.200 0.358 0.000 1.131 36 S HN -0.030 nan 8.310 nan 0.000 0.467 37 S N 0.352 116.150 115.700 0.163 0.000 2.780 37 S HA 0.383 4.853 4.470 -0.000 0.000 0.248 37 S C -0.432 174.237 174.600 0.116 0.000 1.036 37 S CA -0.435 57.843 58.200 0.131 0.000 1.061 37 S CB -0.380 62.896 63.200 0.127 0.000 1.037 37 S HN 0.692 nan 8.310 nan 0.000 0.584 38 N N 0.753 119.542 118.700 0.147 0.000 2.384 38 N HA 0.599 5.339 4.740 -0.000 0.000 0.301 38 N C -1.142 174.470 175.510 0.170 0.000 1.133 38 N CA -0.506 52.636 53.050 0.153 0.000 0.853 38 N CB 1.576 40.161 38.487 0.163 0.000 1.241 38 N HN -0.113 nan 8.380 nan 0.000 0.502 39 V N 2.365 122.360 119.914 0.136 0.000 2.435 39 V HA 0.634 4.754 4.120 -0.000 0.000 0.290 39 V C -0.729 175.479 176.094 0.189 0.000 1.030 39 V CA -0.558 61.777 62.300 0.057 0.000 0.881 39 V CB 0.574 32.400 31.823 0.006 0.000 0.983 39 V HN 0.698 nan 8.190 nan 0.000 0.445 40 W N 5.002 126.285 121.300 -0.029 0.000 3.248 40 W HA 0.818 5.478 4.660 -0.000 0.000 0.311 40 W C -1.879 174.558 176.519 -0.136 0.000 1.258 40 W CA -1.079 56.242 57.345 -0.039 0.000 1.191 40 W CB 1.198 30.634 29.460 -0.041 0.000 1.389 40 W HN 0.577 nan 8.180 nan 0.000 0.561 41 V N -1.919 118.090 119.914 0.158 0.000 3.159 41 V HA 0.702 4.822 4.120 -0.000 0.000 0.308 41 V C -3.013 173.169 176.094 0.145 0.000 1.190 41 V CA -2.964 59.238 62.300 -0.162 0.000 1.037 41 V CB 1.757 33.104 31.823 -0.792 0.000 1.060 41 V HN 0.315 nan 8.190 nan 0.000 0.437 42 P HA 0.319 nan 4.420 nan 0.000 0.276 42 P C -0.382 176.995 177.300 0.127 0.000 1.235 42 P CA 0.425 63.609 63.100 0.140 0.000 0.772 42 P CB 0.987 32.785 31.700 0.164 0.000 0.871 43 S N 1.459 117.229 115.700 0.117 0.000 2.632 43 S HA 0.198 4.668 4.470 -0.000 0.000 0.271 43 S C 1.494 176.207 174.600 0.189 0.000 1.260 43 S CA -0.114 58.193 58.200 0.180 0.000 1.010 43 S CB 0.286 63.559 63.200 0.123 0.000 0.965 43 S HN 0.458 nan 8.310 nan 0.000 0.534 44 S N 2.761 118.571 115.700 0.183 0.000 2.453 44 S HA 0.041 4.511 4.470 -0.000 0.000 0.231 44 S C 0.917 175.594 174.600 0.129 0.000 1.005 44 S CA 0.563 58.840 58.200 0.129 0.000 0.949 44 S CB -0.369 62.868 63.200 0.062 0.000 0.774 44 S HN 0.740 nan 8.310 nan 0.000 0.510 45 K N 0.744 121.250 120.400 0.177 0.000 2.589 45 K HA 0.208 4.528 4.320 -0.000 0.000 0.204 45 K C -0.188 176.524 176.600 0.187 0.000 1.029 45 K CA -0.241 56.154 56.287 0.179 0.000 1.177 45 K CB -0.317 32.333 32.500 0.250 0.000 0.902 45 K HN 0.415 nan 8.250 nan 0.000 0.501 46 c N 1.547 120.250 118.600 0.171 0.000 2.239 46 c HA 0.265 4.835 4.570 -0.000 0.000 0.325 46 c C 0.892 175.093 174.090 0.184 0.000 1.231 46 c CA -0.778 55.662 56.329 0.185 0.000 1.652 46 c CB -0.323 42.281 42.510 0.157 0.000 2.284 46 c HN 0.525 nan 8.230 nan 0.000 0.499 47 S N 4.688 120.500 115.700 0.187 0.000 2.553 47 S HA 0.013 4.483 4.470 -0.000 0.000 0.293 47 S C 1.397 176.064 174.600 0.111 0.000 1.296 47 S CA 0.270 58.533 58.200 0.105 0.000 1.046 47 S CB 0.478 63.686 63.200 0.013 0.000 0.810 47 S HN 0.867 nan 8.310 nan 0.000 0.505 48 R N 3.244 123.780 120.500 0.059 0.000 2.323 48 R HA 0.119 4.459 4.340 -0.000 0.000 0.198 48 R C 1.784 178.105 176.300 0.035 0.000 0.988 48 R CA 0.338 56.479 56.100 0.068 0.000 1.041 48 R CB -0.816 29.513 30.300 0.048 0.000 0.926 48 R HN 0.684 nan 8.270 nan 0.000 0.476 49 L N -0.283 120.907 121.223 -0.054 0.000 2.017 49 L HA -0.143 4.197 4.340 -0.000 0.000 0.208 49 L C 0.374 177.179 176.870 -0.108 0.000 1.073 49 L CA 1.088 55.840 54.840 -0.146 0.000 0.745 49 L CB -0.503 41.364 42.059 -0.321 0.000 0.894 49 L HN 0.051 nan 8.230 nan 0.000 0.432 50 Y N 1.543 121.860 120.300 0.029 0.000 2.730 50 Y HA -0.081 4.469 4.550 -0.000 0.000 0.357 50 Y C 1.994 177.923 175.900 0.049 0.000 1.167 50 Y CA 0.028 58.144 58.100 0.027 0.000 1.579 50 Y CB -0.638 37.831 38.460 0.016 0.000 1.262 50 Y HN 0.163 nan 8.280 nan 0.000 0.510 51 T N -1.084 113.562 114.554 0.154 0.000 2.802 51 T HA -0.351 3.999 4.350 -0.000 0.000 0.269 51 T C 2.110 176.877 174.700 0.111 0.000 1.062 51 T CA 1.212 63.367 62.100 0.092 0.000 1.133 51 T CB -0.224 68.622 68.868 -0.037 0.000 0.852 51 T HN 0.643 nan 8.240 nan 0.000 0.485 52 A N 0.708 123.622 122.820 0.157 0.000 1.877 52 A HA -0.060 4.260 4.320 -0.000 0.000 0.216 52 A C 2.797 180.569 177.584 0.313 0.000 1.186 52 A CA 1.529 53.698 52.037 0.219 0.000 0.620 52 A CB -1.420 17.701 19.000 0.201 0.000 0.822 52 A HN 0.700 nan 8.150 nan 0.000 0.443 53 c N -1.167 117.589 118.600 0.259 0.000 2.435 53 c HA -0.027 4.543 4.570 -0.000 0.000 0.279 53 c C 2.697 176.924 174.090 0.229 0.000 1.321 53 c CA 0.942 57.418 56.329 0.245 0.000 1.752 53 c CB -1.148 41.488 42.510 0.210 0.000 1.959 53 c HN 0.460 nan 8.230 nan 0.000 0.500 54 V N -0.900 119.159 119.914 0.242 0.000 2.594 54 V HA -0.183 3.937 4.120 -0.000 0.000 0.253 54 V C 1.507 177.679 176.094 0.130 0.000 1.069 54 V CA 1.748 64.168 62.300 0.199 0.000 1.082 54 V CB -0.698 31.279 31.823 0.257 0.000 0.680 54 V HN 0.578 nan 8.190 nan 0.000 0.469 55 Y N -1.627 118.630 120.300 -0.071 0.000 2.524 55 Y HA 0.351 4.901 4.550 -0.000 0.000 0.266 55 Y C 0.803 176.466 175.900 -0.395 0.000 1.180 55 Y CA -0.715 57.250 58.100 -0.225 0.000 1.244 55 Y CB -0.074 38.206 38.460 -0.300 0.000 1.125 55 Y HN 0.305 nan 8.280 nan 0.000 0.524 56 H N -0.481 118.670 119.070 0.134 0.000 2.768 56 H HA 0.303 4.859 4.556 -0.000 0.000 0.371 56 H C -0.493 174.903 175.328 0.113 0.000 1.151 56 H CA -1.344 54.760 56.048 0.093 0.000 1.165 56 H CB 1.894 31.710 29.762 0.091 0.000 1.722 56 H HN -0.064 nan 8.280 nan 0.000 0.543 57 K N 1.834 122.401 120.400 0.278 0.000 2.436 57 K HA 0.229 4.549 4.320 -0.000 0.000 0.275 57 K C -0.575 176.269 176.600 0.406 0.000 0.999 57 K CA -0.051 56.399 56.287 0.272 0.000 0.980 57 K CB 0.418 33.053 32.500 0.224 0.000 0.919 57 K HN 0.349 nan 8.250 nan 0.000 0.484 58 L N 3.694 125.144 121.223 0.378 0.000 2.333 58 L HA 0.472 4.812 4.340 -0.000 0.000 0.269 58 L C -0.583 176.606 176.870 0.531 0.000 1.010 58 L CA -1.081 53.987 54.840 0.380 0.000 0.818 58 L CB 1.255 43.449 42.059 0.225 0.000 1.306 58 L HN 0.547 nan 8.230 nan 0.000 0.430 59 F N 1.715 121.840 119.950 0.291 0.000 2.361 59 F HA 0.279 4.806 4.527 -0.000 0.000 0.364 59 F C -0.020 175.888 175.800 0.179 0.000 1.120 59 F CA -0.365 57.832 58.000 0.328 0.000 1.102 59 F CB 0.738 39.851 39.000 0.188 0.000 1.183 59 F HN 0.388 nan 8.300 nan 0.000 0.476 60 D N 5.523 125.677 120.400 -0.410 0.000 2.428 60 D HA 0.254 4.894 4.640 -0.000 0.000 0.221 60 D C 0.796 176.606 176.300 -0.816 0.000 1.123 60 D CA 0.172 53.911 54.000 -0.434 0.000 0.869 60 D CB 1.835 42.511 40.800 -0.206 0.000 1.032 60 D HN 0.781 nan 8.370 nan 0.000 0.506 61 A N 2.818 125.124 122.820 -0.856 0.000 1.972 61 A HA -0.162 4.158 4.320 -0.000 0.000 0.219 61 A C 1.960 179.240 177.584 -0.506 0.000 1.169 61 A CA 1.542 53.028 52.037 -0.918 0.000 0.635 61 A CB -0.323 17.907 19.000 -1.283 0.000 0.810 61 A HN 0.575 nan 8.150 nan 0.000 0.446 62 S N -0.857 114.648 115.700 -0.324 0.000 2.653 62 S HA -0.029 4.441 4.470 -0.000 0.000 0.233 62 S C 0.286 174.824 174.600 -0.103 0.000 0.970 62 S CA 0.995 59.106 58.200 -0.149 0.000 0.947 62 S CB -0.202 62.938 63.200 -0.100 0.000 0.771 62 S HN 0.439 nan 8.310 nan 0.000 0.538 63 D N 0.803 121.114 120.400 -0.148 0.000 2.479 63 D HA 0.273 4.913 4.640 -0.000 0.000 0.218 63 D C -0.465 175.819 176.300 -0.027 0.000 1.177 63 D CA 0.069 54.020 54.000 -0.082 0.000 0.830 63 D CB 0.972 41.711 40.800 -0.102 0.000 1.014 63 D HN 0.348 nan 8.370 nan 0.000 0.503 64 S N -0.005 115.703 115.700 0.012 0.000 2.659 64 S HA 0.224 4.694 4.470 -0.000 0.000 0.312 64 S C 1.150 175.850 174.600 0.167 0.000 1.114 64 S CA -0.511 57.762 58.200 0.122 0.000 1.063 64 S CB 1.081 64.423 63.200 0.236 0.000 0.996 64 S HN 0.036 nan 8.310 nan 0.000 0.478 65 S N 3.076 118.854 115.700 0.129 0.000 2.547 65 S HA -0.060 4.410 4.470 -0.000 0.000 0.235 65 S C 1.257 175.941 174.600 0.141 0.000 0.980 65 S CA 0.990 59.262 58.200 0.119 0.000 0.941 65 S CB -0.357 62.892 63.200 0.083 0.000 0.763 65 S HN 0.825 nan 8.310 nan 0.000 0.532 66 S N -0.933 114.876 115.700 0.181 0.000 2.559 66 S HA 0.266 4.736 4.470 -0.000 0.000 0.226 66 S C 0.131 174.873 174.600 0.236 0.000 1.000 66 S CA -0.841 57.465 58.200 0.176 0.000 0.948 66 S CB -0.741 62.551 63.200 0.153 0.000 0.870 66 S HN 0.607 nan 8.310 nan 0.000 0.497 67 Y N 2.814 123.234 120.300 0.199 0.000 2.480 67 Y HA 0.457 5.007 4.550 -0.000 0.000 0.338 67 Y C -0.002 176.012 175.900 0.189 0.000 1.220 67 Y CA 0.115 58.371 58.100 0.259 0.000 1.430 67 Y CB 0.494 39.131 38.460 0.295 0.000 1.311 67 Y HN 0.105 nan 8.280 nan 0.000 0.575 68 K N 5.749 125.692 120.400 -0.761 0.000 2.668 68 K HA 0.124 4.444 4.320 -0.000 0.000 0.246 68 K C -1.032 175.120 176.600 -0.746 0.000 0.976 68 K CA -0.699 55.233 56.287 -0.591 0.000 0.902 68 K CB 0.289 32.666 32.500 -0.205 0.000 1.172 68 K HN 0.859 nan 8.250 nan 0.000 0.452 69 H N 3.365 121.993 119.070 -0.737 0.000 3.058 69 H HA -0.033 4.523 4.556 -0.000 0.000 0.347 69 H C -0.784 174.476 175.328 -0.115 0.000 1.087 69 H CA 1.539 57.431 56.048 -0.260 0.000 1.375 69 H CB 0.816 30.587 29.762 0.015 0.000 1.312 69 H HN 0.794 nan 8.280 nan 0.000 0.607 70 N N 2.677 120.934 118.700 -0.738 0.000 3.906 70 N HA -0.042 4.698 4.740 -0.000 0.000 0.132 70 N C 0.237 175.502 175.510 -0.408 0.000 1.338 70 N CA 0.411 53.231 53.050 -0.382 0.000 1.425 70 N CB -0.559 37.820 38.487 -0.179 0.000 1.713 70 N HN 0.831 nan 8.380 nan 0.000 0.721 71 G N 1.050 109.486 108.800 -0.607 0.000 2.959 71 G HA2 -0.091 3.869 3.960 -0.000 0.000 0.203 71 G HA3 -0.091 3.869 3.960 -0.000 0.000 0.203 71 G C 0.450 175.358 174.900 0.014 0.000 1.176 71 G CA 0.576 45.578 45.100 -0.164 0.000 0.860 71 G HN 0.434 nan 8.290 nan 0.000 0.507 72 T N 0.899 115.445 114.554 -0.012 0.000 2.866 72 T HA 0.067 4.417 4.350 -0.000 0.000 0.293 72 T C 0.444 175.167 174.700 0.038 0.000 1.005 72 T CA 0.303 62.408 62.100 0.007 0.000 1.162 72 T CB 1.173 70.031 68.868 -0.016 0.000 0.968 72 T HN 0.484 nan 8.240 nan 0.000 0.530 73 E N 2.075 122.296 120.200 0.036 0.000 2.366 73 E HA 0.432 4.782 4.350 -0.000 0.000 0.266 73 E C -0.605 175.992 176.600 -0.005 0.000 1.051 73 E CA -0.816 55.607 56.400 0.039 0.000 0.884 73 E CB 0.321 30.036 29.700 0.026 0.000 1.006 73 E HN 0.433 nan 8.360 nan 0.000 0.417 74 L N 0.127 121.333 121.223 -0.029 0.000 2.622 74 L HA 0.606 4.946 4.340 -0.000 0.000 0.258 74 L C -1.046 175.756 176.870 -0.112 0.000 0.996 74 L CA -0.728 54.072 54.840 -0.067 0.000 0.858 74 L CB 1.593 43.607 42.059 -0.074 0.000 1.449 74 L HN 0.321 nan 8.230 nan 0.000 0.411 75 T N 2.029 116.506 114.554 -0.128 0.000 2.921 75 T HA 0.780 5.130 4.350 -0.000 0.000 0.297 75 T C -0.780 173.795 174.700 -0.209 0.000 1.013 75 T CA -0.311 61.684 62.100 -0.176 0.000 0.990 75 T CB 1.389 70.175 68.868 -0.136 0.000 1.023 75 T HN 0.637 nan 8.240 nan 0.000 0.447 76 L N 3.475 124.514 121.223 -0.307 0.000 2.313 76 L HA 0.623 4.963 4.340 -0.000 0.000 0.283 76 L C 0.174 176.766 176.870 -0.464 0.000 1.013 76 L CA -0.858 53.746 54.840 -0.394 0.000 0.816 76 L CB 1.509 43.286 42.059 -0.470 0.000 1.236 76 L HN 0.368 nan 8.230 nan 0.000 0.419 77 R N 3.043 123.285 120.500 -0.431 0.000 2.393 77 R HA 0.555 4.895 4.340 -0.000 0.000 0.315 77 R C -1.292 174.810 176.300 -0.331 0.000 0.952 77 R CA -0.572 55.350 56.100 -0.298 0.000 0.842 77 R CB 1.575 31.795 30.300 -0.134 0.000 1.163 77 R HN 0.416 nan 8.270 nan 0.000 0.450 78 Y N -0.338 120.017 120.300 0.091 0.000 2.618 78 Y HA 0.174 4.724 4.550 -0.000 0.000 0.326 78 Y C 1.633 177.584 175.900 0.085 0.000 1.168 78 Y CA -0.759 57.403 58.100 0.104 0.000 1.269 78 Y CB 1.421 39.969 38.460 0.147 0.000 1.388 78 Y HN 0.516 nan 8.280 nan 0.000 0.528 79 S N -0.758 115.109 115.700 0.278 0.000 2.400 79 S HA -0.195 4.275 4.470 -0.000 0.000 0.232 79 S C 1.498 176.190 174.600 0.154 0.000 1.025 79 S CA 1.960 60.262 58.200 0.170 0.000 0.993 79 S CB -0.588 62.700 63.200 0.146 0.000 0.808 79 S HN 0.902 nan 8.310 nan 0.000 0.478 80 T N -0.433 114.231 114.554 0.183 0.000 3.535 80 T HA 0.456 4.806 4.350 -0.000 0.000 0.223 80 T C 1.081 175.884 174.700 0.170 0.000 0.933 80 T CA 0.325 62.507 62.100 0.136 0.000 1.445 80 T CB -0.768 68.143 68.868 0.072 0.000 1.286 80 T HN 0.305 nan 8.240 nan 0.000 0.436 81 G N 0.314 109.256 108.800 0.237 0.000 2.531 81 G HA2 0.564 4.524 3.960 -0.000 0.000 0.313 81 G HA3 0.564 4.524 3.960 -0.000 0.000 0.313 81 G C -1.211 173.935 174.900 0.410 0.000 1.238 81 G CA -0.539 44.783 45.100 0.370 0.000 0.994 81 G HN 0.577 nan 8.290 nan 0.000 0.493 82 T N -0.429 114.291 114.554 0.276 0.000 2.921 82 T HA 0.542 4.892 4.350 -0.000 0.000 0.297 82 T C -0.334 174.247 174.700 -0.197 0.000 1.013 82 T CA -0.337 61.778 62.100 0.024 0.000 0.990 82 T CB 1.504 70.349 68.868 -0.039 0.000 1.023 82 T HN 0.995 nan 8.240 nan 0.000 0.447 83 V N 0.313 119.996 119.914 -0.385 0.000 2.960 83 V HA 1.022 5.142 4.120 -0.000 0.000 0.315 83 V C -0.520 175.278 176.094 -0.492 0.000 1.087 83 V CA -0.696 61.231 62.300 -0.620 0.000 0.982 83 V CB 2.163 33.328 31.823 -1.095 0.000 1.039 83 V HN 0.843 nan 8.190 nan 0.000 0.437 84 S N 0.332 115.766 115.700 -0.443 0.000 2.595 84 S HA 1.040 5.510 4.470 -0.000 0.000 0.281 84 S C 0.045 174.497 174.600 -0.246 0.000 1.117 84 S CA -0.030 57.995 58.200 -0.291 0.000 0.873 84 S CB 1.714 64.802 63.200 -0.187 0.000 1.108 84 S HN 1.842 nan 8.310 nan 0.000 0.477 85 G N 0.542 109.255 108.800 -0.144 0.000 2.356 85 G HA2 0.514 4.474 3.960 -0.000 0.000 0.281 85 G HA3 0.514 4.474 3.960 -0.000 0.000 0.281 85 G C -2.163 172.757 174.900 0.034 0.000 1.246 85 G CA -0.676 44.386 45.100 -0.064 0.000 0.889 85 G HN 0.829 nan 8.290 nan 0.000 0.486 86 F N -0.912 118.985 119.950 -0.088 0.000 2.577 86 F HA 0.887 5.414 4.527 -0.000 0.000 0.318 86 F C -0.445 175.265 175.800 -0.149 0.000 1.065 86 F CA -1.757 56.183 58.000 -0.100 0.000 0.929 86 F CB 0.966 39.920 39.000 -0.075 0.000 1.237 86 F HN 0.435 nan 8.300 nan 0.000 0.468 87 L N 1.911 123.095 121.223 -0.065 0.000 2.473 87 L HA 0.547 4.887 4.340 -0.000 0.000 0.268 87 L C 0.051 176.767 176.870 -0.255 0.000 1.215 87 L CA 0.539 55.261 54.840 -0.198 0.000 0.823 87 L CB 0.770 42.756 42.059 -0.121 0.000 1.099 87 L HN 0.922 nan 8.230 nan 0.000 0.483 88 S N 0.616 116.052 115.700 -0.440 0.000 2.567 88 S HA 0.495 4.965 4.470 -0.000 0.000 0.270 88 S C -1.326 173.009 174.600 -0.442 0.000 1.152 88 S CA -0.768 57.168 58.200 -0.440 0.000 0.835 88 S CB 2.060 64.931 63.200 -0.548 0.000 1.115 88 S HN 0.558 nan 8.310 nan 0.000 0.459 89 Q N 1.144 120.819 119.800 -0.209 0.000 2.375 89 Q HA 0.745 5.085 4.340 -0.000 0.000 0.271 89 Q C -2.093 174.018 176.000 0.184 0.000 1.074 89 Q CA -0.468 55.334 55.803 -0.001 0.000 0.808 89 Q CB 1.882 30.595 28.738 -0.041 0.000 1.327 89 Q HN 0.644 nan 8.270 nan 0.000 0.441 90 D N 1.929 122.509 120.400 0.299 0.000 2.755 90 D HA 0.203 4.843 4.640 -0.000 0.000 0.277 90 D C -1.233 175.169 176.300 0.170 0.000 1.261 90 D CA -0.537 53.638 54.000 0.292 0.000 0.759 90 D CB 1.254 42.346 40.800 0.486 0.000 1.279 90 D HN 0.734 nan 8.370 nan 0.000 0.420 91 I N -0.205 120.444 120.570 0.131 0.000 2.441 91 I HA 0.501 4.671 4.170 -0.000 0.000 0.287 91 I C -0.378 175.758 176.117 0.032 0.000 1.049 91 I CA -0.309 61.035 61.300 0.073 0.000 1.381 91 I CB 0.591 38.634 38.000 0.072 0.000 1.409 91 I HN 0.198 nan 8.210 nan 0.000 0.523 92 I N 5.544 126.113 120.570 -0.002 0.000 2.404 92 I HA 0.288 4.458 4.170 -0.000 0.000 0.293 92 I C -0.143 175.976 176.117 0.003 0.000 0.992 92 I CA -0.526 60.752 61.300 -0.037 0.000 1.149 92 I CB 2.078 40.024 38.000 -0.089 0.000 1.315 92 I HN 0.629 nan 8.210 nan 0.000 0.446 93 T N 5.710 120.272 114.554 0.014 0.000 2.738 93 T HA 0.343 4.693 4.350 -0.000 0.000 0.298 93 T C -0.103 174.622 174.700 0.042 0.000 0.962 93 T CA -0.402 61.715 62.100 0.029 0.000 0.972 93 T CB 0.822 69.709 68.868 0.032 0.000 0.928 93 T HN 0.228 nan 8.240 nan 0.000 0.474 94 V N 2.868 122.810 119.914 0.047 0.000 2.284 94 V HA 0.529 4.649 4.120 -0.000 0.000 0.274 94 V C 1.070 177.187 176.094 0.037 0.000 1.023 94 V CA -0.986 61.354 62.300 0.067 0.000 0.808 94 V CB 0.552 32.422 31.823 0.080 0.000 1.035 94 V HN 1.147 nan 8.190 nan 0.000 0.445 95 G N 3.525 112.347 108.800 0.036 0.000 2.247 95 G HA2 0.106 4.066 3.960 -0.000 0.000 0.265 95 G HA3 0.106 4.066 3.960 -0.000 0.000 0.265 95 G C 1.230 176.140 174.900 0.016 0.000 0.861 95 G CA 0.830 45.941 45.100 0.018 0.000 1.289 95 G HN 2.112 nan 8.290 nan 0.000 0.403 96 G N -0.366 108.447 108.800 0.021 0.000 2.268 96 G HA2 -0.266 3.694 3.960 -0.000 0.000 0.240 96 G HA3 -0.266 3.694 3.960 -0.000 0.000 0.240 96 G C 0.495 175.407 174.900 0.021 0.000 1.010 96 G CA 0.339 45.451 45.100 0.019 0.000 0.618 96 G HN 1.265 nan 8.290 nan 0.000 0.516 97 I N 2.214 122.798 120.570 0.022 0.000 2.412 97 I HA 0.534 4.704 4.170 -0.000 0.000 0.296 97 I C 0.407 176.538 176.117 0.024 0.000 0.987 97 I CA -0.127 61.187 61.300 0.022 0.000 1.180 97 I CB 2.034 40.049 38.000 0.024 0.000 1.340 97 I HN 0.263 nan 8.210 nan 0.000 0.455 98 T N 3.528 118.094 114.554 0.021 0.000 2.809 98 T HA 0.629 4.979 4.350 -0.000 0.000 0.284 98 T C -0.843 173.869 174.700 0.019 0.000 0.992 98 T CA -0.762 61.352 62.100 0.023 0.000 0.957 98 T CB 1.589 70.473 68.868 0.026 0.000 0.942 98 T HN 0.336 nan 8.240 nan 0.000 0.439 99 V N 3.262 123.187 119.914 0.019 0.000 2.638 99 V HA 0.574 4.694 4.120 -0.000 0.000 0.306 99 V C -0.149 175.960 176.094 0.024 0.000 1.052 99 V CA -0.458 61.852 62.300 0.016 0.000 0.885 99 V CB 2.286 34.113 31.823 0.008 0.000 0.999 99 V HN 1.121 nan 8.190 nan 0.000 0.424 100 T N 6.054 120.626 114.554 0.030 0.000 2.769 100 T HA 0.351 4.701 4.350 -0.000 0.000 0.293 100 T C -0.373 174.357 174.700 0.050 0.000 0.931 100 T CA 0.449 62.576 62.100 0.045 0.000 1.139 100 T CB 0.566 69.458 68.868 0.040 0.000 0.881 100 T HN 0.783 nan 8.240 nan 0.000 0.532 101 Q N 3.133 122.980 119.800 0.078 0.000 2.372 101 Q HA 0.453 4.793 4.340 -0.000 0.000 0.273 101 Q C -1.020 175.087 176.000 0.178 0.000 1.078 101 Q CA -0.726 55.135 55.803 0.097 0.000 0.806 101 Q CB 1.263 30.042 28.738 0.067 0.000 1.332 101 Q HN 0.452 nan 8.270 nan 0.000 0.435 102 M N 5.408 125.077 119.600 0.115 0.000 2.135 102 M HA 0.300 4.780 4.480 -0.000 0.000 0.345 102 M C -1.018 175.351 176.300 0.115 0.000 1.340 102 M CA -0.078 55.261 55.300 0.066 0.000 1.162 102 M CB -0.777 31.826 32.600 0.004 0.000 1.570 102 M HN 0.659 nan 8.290 nan 0.000 0.454 103 F N 0.685 120.584 119.950 -0.084 0.000 2.661 103 F HA 0.969 5.496 4.527 -0.000 0.000 0.347 103 F C 0.173 175.903 175.800 -0.117 0.000 1.086 103 F CA -1.521 56.419 58.000 -0.101 0.000 1.016 103 F CB 0.625 39.524 39.000 -0.169 0.000 1.368 103 F HN 0.427 nan 8.300 nan 0.000 0.505 104 G N 0.016 108.802 108.800 -0.023 0.000 2.379 104 G HA2 0.495 4.455 3.960 -0.000 0.000 0.327 104 G HA3 0.495 4.455 3.960 -0.000 0.000 0.327 104 G C -1.635 173.142 174.900 -0.205 0.000 1.145 104 G CA -0.715 44.265 45.100 -0.201 0.000 0.905 104 G HN 0.686 nan 8.290 nan 0.000 0.466 105 E N 1.211 121.077 120.200 -0.557 0.000 2.055 105 E HA 0.284 4.634 4.350 -0.000 0.000 0.274 105 E C -0.451 175.875 176.600 -0.457 0.000 0.949 105 E CA -0.400 55.670 56.400 -0.549 0.000 0.775 105 E CB 1.972 31.024 29.700 -1.081 0.000 1.097 105 E HN 0.175 nan 8.360 nan 0.000 0.404 106 V N 3.667 123.469 119.914 -0.188 0.000 2.488 106 V HA 0.015 4.135 4.120 -0.000 0.000 0.277 106 V C 1.296 177.307 176.094 -0.139 0.000 1.046 106 V CA 0.472 62.632 62.300 -0.233 0.000 0.986 106 V CB 1.192 32.799 31.823 -0.361 0.000 0.989 106 V HN 0.867 nan 8.190 nan 0.000 0.475 107 T N 1.012 115.498 114.554 -0.114 0.000 3.018 107 T HA 0.239 4.589 4.350 -0.000 0.000 0.246 107 T C 0.499 175.097 174.700 -0.170 0.000 1.026 107 T CA -0.109 61.991 62.100 -0.001 0.000 1.081 107 T CB 0.193 69.150 68.868 0.149 0.000 0.970 107 T HN 0.557 nan 8.240 nan 0.000 0.475 108 E N 1.204 121.186 120.200 -0.362 0.000 2.115 108 E HA 0.493 4.843 4.350 -0.000 0.000 0.282 108 E C -1.247 174.834 176.600 -0.865 0.000 0.987 108 E CA -0.218 55.718 56.400 -0.774 0.000 0.797 108 E CB 1.314 30.766 29.700 -0.415 0.000 1.086 108 E HN 0.322 nan 8.360 nan 0.000 0.397 109 M N 5.209 124.126 119.600 -1.139 0.000 1.956 109 M HA 0.301 4.780 4.480 -0.000 0.000 0.256 109 M C -2.689 173.329 176.300 -0.470 0.000 0.869 109 M CA -2.037 52.804 55.300 -0.766 0.000 0.886 109 M CB 1.353 33.653 32.600 -0.501 0.000 1.739 109 M HN 0.094 nan 8.290 nan 0.000 0.381 110 P HA -0.034 nan 4.420 nan 0.000 0.257 110 P C 0.279 177.674 177.300 0.158 0.000 1.162 110 P CA 0.380 63.486 63.100 0.010 0.000 0.762 110 P CB 0.702 32.448 31.700 0.076 0.000 0.753 111 A N 4.872 127.782 122.820 0.149 0.000 1.958 111 A HA -0.168 4.152 4.320 -0.000 0.000 0.221 111 A C 0.966 178.631 177.584 0.135 0.000 1.178 111 A CA 1.362 53.474 52.037 0.125 0.000 0.642 111 A CB -0.791 18.254 19.000 0.075 0.000 0.816 111 A HN 0.531 nan 8.150 nan 0.000 0.453 112 L N 0.318 121.627 121.223 0.143 0.000 2.265 112 L HA 0.314 4.654 4.340 -0.000 0.000 0.289 112 L C -1.874 175.112 176.870 0.195 0.000 1.033 112 L CA -1.513 53.397 54.840 0.117 0.000 0.814 112 L CB 2.123 44.229 42.059 0.078 0.000 1.203 112 L HN 0.132 nan 8.230 nan 0.000 0.423 113 P HA 0.146 nan 4.420 nan 0.000 0.289 113 P C 0.655 177.857 177.300 -0.163 0.000 1.599 113 P CA -0.159 62.901 63.100 -0.066 0.000 1.239 113 P CB 0.228 31.851 31.700 -0.128 0.000 1.581 114 F N -0.568 119.375 119.950 -0.011 0.000 2.641 114 F HA 0.070 4.597 4.527 -0.000 0.000 0.298 114 F C 2.215 178.029 175.800 0.023 0.000 1.146 114 F CA 0.774 58.743 58.000 -0.052 0.000 1.464 114 F CB -0.525 38.446 39.000 -0.048 0.000 1.101 114 F HN -0.064 nan 8.300 nan 0.000 0.585 115 M N -0.547 119.122 119.600 0.114 0.000 2.619 115 M HA 0.043 4.523 4.480 -0.000 0.000 0.251 115 M C 1.583 177.853 176.300 -0.051 0.000 1.106 115 M CA 1.113 56.418 55.300 0.008 0.000 1.086 115 M CB -0.471 32.091 32.600 -0.062 0.000 1.465 115 M HN 0.244 nan 8.290 nan 0.000 0.506 116 L N -1.064 120.126 121.223 -0.056 0.000 2.515 116 L HA 0.259 4.599 4.340 -0.000 0.000 0.223 116 L C 1.036 177.828 176.870 -0.129 0.000 1.079 116 L CA -0.297 54.500 54.840 -0.072 0.000 0.857 116 L CB -0.333 41.698 42.059 -0.046 0.000 1.050 116 L HN 0.028 nan 8.230 nan 0.000 0.476 117 A N 0.844 123.520 122.820 -0.240 0.000 2.522 117 A HA 0.010 4.330 4.320 -0.000 0.000 0.256 117 A C 1.096 178.415 177.584 -0.441 0.000 1.086 117 A CA 0.049 51.740 52.037 -0.576 0.000 0.763 117 A CB 0.154 18.412 19.000 -1.237 0.000 1.024 117 A HN 0.188 nan 8.150 nan 0.000 0.502 118 E N 1.774 121.698 120.200 -0.461 0.000 2.371 118 E HA 0.012 4.362 4.350 -0.000 0.000 0.194 118 E C 0.241 176.457 176.600 -0.640 0.000 1.012 118 E CA 0.378 56.464 56.400 -0.524 0.000 0.860 118 E CB -0.130 29.170 29.700 -0.667 0.000 0.811 118 E HN 0.778 nan 8.360 nan 0.000 0.502 119 F N -0.157 119.397 119.950 -0.659 0.000 2.370 119 F HA 0.371 4.898 4.527 0.000 0.000 0.319 119 F C 1.028 176.616 175.800 -0.352 0.000 1.129 119 F CA -0.902 56.737 58.000 -0.602 0.000 1.109 119 F CB 0.563 39.270 39.000 -0.489 0.000 1.262 119 F HN -0.372 nan 8.300 nan 0.000 0.534 120 D N 0.202 120.519 120.400 -0.139 0.000 2.414 120 D HA 0.239 4.879 4.640 -0.000 0.000 0.237 120 D C 0.880 176.988 176.300 -0.319 0.000 0.975 120 D CA 1.153 55.031 54.000 -0.204 0.000 0.917 120 D CB 0.141 40.974 40.800 0.056 0.000 1.061 120 D HN 0.737 nan 8.370 nan 0.000 0.480 121 G N -0.471 108.091 108.800 -0.396 0.000 3.086 121 G HA2 0.555 4.515 3.960 -0.000 0.000 0.282 121 G HA3 0.555 4.515 3.960 -0.000 0.000 0.282 121 G C -1.445 172.903 174.900 -0.920 0.000 1.343 121 G CA -0.321 44.119 45.100 -1.101 0.000 0.895 121 G HN -0.025 nan 8.290 nan 0.000 0.557 122 V N -0.469 118.663 119.914 -1.304 0.000 2.789 122 V HA 0.585 4.705 4.120 -0.000 0.000 0.311 122 V C -0.699 175.068 176.094 -0.546 0.000 1.073 122 V CA -0.687 61.157 62.300 -0.761 0.000 0.921 122 V CB 1.918 33.481 31.823 -0.434 0.000 1.009 122 V HN 0.522 nan 8.190 nan 0.000 0.426 123 V N 2.885 122.525 119.914 -0.456 0.000 2.326 123 V HA 0.568 4.688 4.120 -0.000 0.000 0.281 123 V C 0.791 176.802 176.094 -0.139 0.000 1.015 123 V CA -0.393 61.723 62.300 -0.307 0.000 0.823 123 V CB 1.558 33.118 31.823 -0.437 0.000 1.009 123 V HN 1.023 nan 8.190 nan 0.000 0.436 124 G N 5.309 114.089 108.800 -0.032 0.000 2.354 124 G HA2 0.357 4.317 3.960 -0.000 0.000 0.266 124 G HA3 0.357 4.317 3.960 -0.000 0.000 0.266 124 G C 0.501 175.403 174.900 0.003 0.000 1.242 124 G CA -0.387 44.731 45.100 0.031 0.000 0.923 124 G HN 0.532 nan 8.290 nan 0.000 0.476 125 M N 2.925 122.505 119.600 -0.032 0.000 2.475 125 M HA 0.196 4.676 4.480 -0.000 0.000 0.261 125 M C 1.270 177.657 176.300 0.145 0.000 1.177 125 M CA -0.820 54.391 55.300 -0.147 0.000 0.979 125 M CB 0.154 32.488 32.600 -0.443 0.000 1.482 125 M HN 0.491 nan 8.290 nan 0.000 0.484 126 G N -0.183 108.735 108.800 0.195 0.000 2.588 126 G HA2 0.488 4.448 3.960 -0.000 0.000 0.281 126 G HA3 0.488 4.448 3.960 -0.000 0.000 0.281 126 G C -0.680 174.283 174.900 0.105 0.000 1.236 126 G CA -0.513 44.761 45.100 0.289 0.000 0.969 126 G HN 0.129 nan 8.290 nan 0.000 0.504 127 F N -0.868 119.093 119.950 0.018 0.000 2.406 127 F HA 0.267 4.794 4.527 -0.000 0.000 0.327 127 F C 1.747 177.559 175.800 0.020 0.000 1.153 127 F CA -0.435 57.555 58.000 -0.017 0.000 1.218 127 F CB 1.172 40.085 39.000 -0.145 0.000 1.215 127 F HN 0.283 nan 8.300 nan 0.000 0.570 128 I N 0.722 121.413 120.570 0.202 0.000 2.567 128 I HA -0.247 3.923 4.170 -0.000 0.000 0.257 128 I C 1.601 177.780 176.117 0.103 0.000 1.184 128 I CA 1.306 62.681 61.300 0.124 0.000 1.451 128 I CB -0.058 37.999 38.000 0.095 0.000 1.089 128 I HN 0.685 nan 8.210 nan 0.000 0.441 129 E N 0.369 120.636 120.200 0.112 0.000 2.110 129 E HA -0.233 4.117 4.350 -0.000 0.000 0.193 129 E C 1.957 178.586 176.600 0.049 0.000 0.988 129 E CA 1.022 57.453 56.400 0.052 0.000 0.804 129 E CB -0.043 29.660 29.700 0.004 0.000 0.745 129 E HN 0.487 nan 8.360 nan 0.000 0.458 130 Q N -0.283 119.565 119.800 0.080 0.000 2.424 130 Q HA 0.214 4.554 4.340 -0.000 0.000 0.204 130 Q C 0.150 176.191 176.000 0.068 0.000 0.933 130 Q CA 0.359 56.205 55.803 0.072 0.000 0.929 130 Q CB 0.307 29.107 28.738 0.104 0.000 1.037 130 Q HN 0.162 nan 8.270 nan 0.000 0.511 131 A N 1.659 124.524 122.820 0.075 0.000 2.491 131 A HA 0.193 4.513 4.320 -0.000 0.000 0.261 131 A C 0.149 177.753 177.584 0.035 0.000 1.101 131 A CA -0.116 51.959 52.037 0.063 0.000 0.772 131 A CB -0.281 18.759 19.000 0.067 0.000 1.043 131 A HN 0.250 nan 8.150 nan 0.000 0.501 132 I N 2.467 123.049 120.570 0.021 0.000 2.452 132 I HA 0.344 4.514 4.170 -0.000 0.000 0.287 132 I C 1.378 177.492 176.117 -0.005 0.000 1.079 132 I CA 1.222 62.520 61.300 -0.004 0.000 1.387 132 I CB 0.693 38.675 38.000 -0.031 0.000 1.404 132 I HN 1.010 nan 8.210 nan 0.000 0.522 133 G N 5.854 114.650 108.800 -0.007 0.000 2.131 133 G HA2 -0.308 3.652 3.960 -0.000 0.000 0.223 133 G HA3 -0.308 3.652 3.960 -0.000 0.000 0.223 133 G C 0.753 175.653 174.900 -0.000 0.000 0.990 133 G CA 0.171 45.265 45.100 -0.009 0.000 0.671 133 G HN 0.980 nan 8.290 nan 0.000 0.521 134 R N -2.867 117.637 120.500 0.008 0.000 3.847 134 R HA -0.198 4.142 4.340 -0.000 0.000 0.304 134 R C 0.094 176.404 176.300 0.017 0.000 1.203 134 R CA 1.247 57.355 56.100 0.014 0.000 0.835 134 R CB -2.684 27.621 30.300 0.008 0.000 1.253 134 R HN 1.109 nan 8.270 nan 0.000 0.516 135 V N 1.814 121.739 119.914 0.018 0.000 2.521 135 V HA 0.116 4.236 4.120 -0.000 0.000 0.286 135 V C 1.055 177.169 176.094 0.034 0.000 1.034 135 V CA 0.466 62.779 62.300 0.020 0.000 1.045 135 V CB 1.420 33.254 31.823 0.019 0.000 0.974 135 V HN 0.322 nan 8.190 nan 0.000 0.480 136 T N 8.615 123.187 114.554 0.031 0.000 2.793 136 T HA 0.125 4.475 4.350 -0.000 0.000 0.289 136 T C -2.170 172.558 174.700 0.047 0.000 0.956 136 T CA -0.392 61.730 62.100 0.037 0.000 1.177 136 T CB 0.312 69.196 68.868 0.026 0.000 0.897 136 T HN 0.521 nan 8.240 nan 0.000 0.533 137 P HA 0.063 nan 4.420 nan 0.000 0.265 137 P C 1.136 178.478 177.300 0.070 0.000 1.187 137 P CA -0.352 62.791 63.100 0.072 0.000 0.766 137 P CB 0.421 32.172 31.700 0.086 0.000 0.820 138 I N 3.274 123.886 120.570 0.070 0.000 2.236 138 I HA -0.273 3.897 4.170 -0.000 0.000 0.249 138 I C 1.778 177.952 176.117 0.095 0.000 1.102 138 I CA 1.733 63.073 61.300 0.066 0.000 1.365 138 I CB -0.515 37.518 38.000 0.055 0.000 1.051 138 I HN 0.330 nan 8.210 nan 0.000 0.420 139 F N 0.893 120.810 119.950 -0.056 0.000 2.206 139 F HA -0.213 4.314 4.527 -0.000 0.000 0.298 139 F C 2.225 178.022 175.800 -0.005 0.000 1.090 139 F CA 1.567 59.533 58.000 -0.057 0.000 1.323 139 F CB -0.199 38.733 39.000 -0.113 0.000 1.028 139 F HN 0.129 nan 8.300 nan 0.000 0.492 140 D N 0.258 120.656 120.400 -0.004 0.000 2.117 140 D HA -0.206 4.434 4.640 -0.000 0.000 0.197 140 D C 1.717 177.951 176.300 -0.109 0.000 0.987 140 D CA 1.596 55.553 54.000 -0.072 0.000 0.829 140 D CB -0.679 40.128 40.800 0.011 0.000 0.961 140 D HN 0.458 nan 8.370 nan 0.000 0.460 141 N N 0.396 119.059 118.700 -0.061 0.000 2.069 141 N HA -0.100 4.640 4.740 -0.000 0.000 0.191 141 N C 2.100 177.555 175.510 -0.092 0.000 1.031 141 N CA 0.638 53.657 53.050 -0.052 0.000 0.852 141 N CB -0.044 38.435 38.487 -0.014 0.000 1.018 141 N HN 0.131 nan 8.380 nan 0.000 0.423 142 I N 1.001 121.492 120.570 -0.132 0.000 2.264 142 I HA -0.239 3.931 4.170 -0.000 0.000 0.248 142 I C 1.805 177.785 176.117 -0.229 0.000 1.111 142 I CA 0.688 61.894 61.300 -0.158 0.000 1.382 142 I CB -0.244 37.667 38.000 -0.149 0.000 1.060 142 I HN 0.197 nan 8.210 nan 0.000 0.418 143 I N 0.444 120.794 120.570 -0.368 0.000 2.226 143 I HA -0.249 3.921 4.170 -0.000 0.000 0.245 143 I C 2.656 178.683 176.117 -0.151 0.000 1.100 143 I CA 1.455 62.570 61.300 -0.309 0.000 1.374 143 I CB -1.311 36.491 38.000 -0.331 0.000 1.057 143 I HN 0.173 nan 8.210 nan 0.000 0.413 144 S N 0.942 116.570 115.700 -0.119 0.000 2.402 144 S HA -0.239 4.231 4.470 -0.000 0.000 0.233 144 S C 1.704 176.274 174.600 -0.050 0.000 1.030 144 S CA 1.477 59.637 58.200 -0.066 0.000 1.003 144 S CB -0.428 62.743 63.200 -0.048 0.000 0.813 144 S HN 0.670 nan 8.310 nan 0.000 0.477 145 Q N 0.931 120.698 119.800 -0.055 0.000 2.444 145 Q HA 0.258 4.598 4.340 -0.000 0.000 0.206 145 Q C 0.924 176.905 176.000 -0.031 0.000 0.948 145 Q CA 0.370 56.152 55.803 -0.035 0.000 0.946 145 Q CB -0.583 28.138 28.738 -0.028 0.000 1.027 145 Q HN 0.350 nan 8.270 nan 0.000 0.513 146 G N 1.650 110.425 108.800 -0.042 0.000 2.306 146 G HA2 -0.236 3.724 3.960 -0.000 0.000 0.274 146 G HA3 -0.236 3.724 3.960 -0.000 0.000 0.274 146 G C 0.503 175.393 174.900 -0.017 0.000 0.890 146 G CA 0.592 45.673 45.100 -0.030 0.000 1.298 146 G HN 0.647 nan 8.290 nan 0.000 0.445 147 V N -1.821 118.082 119.914 -0.018 0.000 3.480 147 V HA 0.461 4.581 4.120 -0.000 0.000 0.263 147 V C 1.336 177.435 176.094 0.008 0.000 1.442 147 V CA 0.112 62.410 62.300 -0.003 0.000 1.053 147 V CB -0.155 31.667 31.823 -0.001 0.000 0.846 147 V HN 0.367 nan 8.190 nan 0.000 0.440 148 L N 1.482 122.709 121.223 0.006 0.000 2.426 148 L HA 0.298 4.638 4.340 -0.000 0.000 0.271 148 L C 1.655 178.549 176.870 0.041 0.000 1.169 148 L CA 0.088 54.949 54.840 0.034 0.000 0.836 148 L CB 0.555 42.642 42.059 0.045 0.000 1.112 148 L HN 0.123 nan 8.230 nan 0.000 0.465 149 K N 1.292 121.724 120.400 0.054 0.000 2.057 149 K HA -0.052 4.268 4.320 -0.000 0.000 0.207 149 K C -0.081 176.551 176.600 0.055 0.000 1.049 149 K CA 1.291 57.608 56.287 0.050 0.000 0.931 149 K CB 0.127 32.660 32.500 0.055 0.000 0.714 149 K HN 0.596 nan 8.250 nan 0.000 0.440 150 E N 0.044 120.291 120.200 0.078 0.000 2.383 150 E HA 0.116 4.466 4.350 -0.000 0.000 0.275 150 E C -1.553 175.129 176.600 0.138 0.000 0.918 150 E CA -0.611 55.839 56.400 0.084 0.000 0.764 150 E CB 1.724 31.467 29.700 0.071 0.000 1.252 150 E HN -0.048 nan 8.360 nan 0.000 0.449 151 D N 1.948 122.431 120.400 0.139 0.000 2.671 151 D HA 0.142 4.782 4.640 -0.000 0.000 0.228 151 D C -0.429 176.084 176.300 0.354 0.000 1.102 151 D CA 0.423 54.564 54.000 0.236 0.000 1.044 151 D CB -0.080 40.820 40.800 0.166 0.000 1.113 151 D HN 0.238 nan 8.370 nan 0.000 0.480 152 V N -1.689 118.453 119.914 0.379 0.000 3.216 152 V HA 0.845 4.965 4.120 -0.000 0.000 0.302 152 V C -1.179 175.044 176.094 0.214 0.000 1.286 152 V CA -1.300 61.110 62.300 0.184 0.000 1.048 152 V CB 2.064 33.892 31.823 0.008 0.000 1.081 152 V HN 0.029 nan 8.190 nan 0.000 0.442 153 F N -0.289 119.611 119.950 -0.083 0.000 2.613 153 F HA 0.953 5.480 4.527 -0.000 0.000 0.310 153 F C -0.416 175.363 175.800 -0.036 0.000 1.085 153 F CA -0.824 57.091 58.000 -0.141 0.000 0.945 153 F CB 1.639 40.387 39.000 -0.420 0.000 1.298 153 F HN 0.553 nan 8.300 nan 0.000 0.455 154 S N 1.345 117.122 115.700 0.129 0.000 2.536 154 S HA 0.741 5.211 4.470 -0.000 0.000 0.298 154 S C -1.583 172.954 174.600 -0.104 0.000 1.083 154 S CA -0.505 57.743 58.200 0.080 0.000 0.995 154 S CB 1.433 64.757 63.200 0.207 0.000 1.058 154 S HN 0.483 nan 8.310 nan 0.000 0.488 155 F N 2.077 121.853 119.950 -0.289 0.000 2.480 155 F HA 0.546 5.073 4.527 -0.000 0.000 0.329 155 F C -0.590 174.838 175.800 -0.621 0.000 1.091 155 F CA -0.693 57.066 58.000 -0.403 0.000 0.972 155 F CB 1.393 40.144 39.000 -0.416 0.000 1.150 155 F HN 0.571 nan 8.300 nan 0.000 0.467 156 Y N 4.318 124.354 120.300 -0.440 0.000 2.322 156 Y HA 0.447 4.997 4.550 -0.000 0.000 0.324 156 Y C -1.981 173.904 175.900 -0.025 0.000 1.027 156 Y CA -1.462 56.449 58.100 -0.316 0.000 1.179 156 Y CB 0.700 39.026 38.460 -0.224 0.000 1.136 156 Y HN 0.567 nan 8.280 nan 0.000 0.449 157 Y N 5.365 125.186 120.300 -0.799 0.000 2.335 157 Y HA 0.304 4.854 4.550 0.000 0.000 0.338 157 Y C 0.217 175.627 175.900 -0.816 0.000 0.977 157 Y CA -1.221 56.383 58.100 -0.827 0.000 1.114 157 Y CB 1.621 39.480 38.460 -1.002 0.000 1.182 157 Y HN 0.608 nan 8.280 nan 0.000 0.463 158 N N 2.451 120.936 118.700 -0.358 0.000 2.447 158 N HA 0.347 5.087 4.740 -0.000 0.000 0.271 158 N C -0.909 174.638 175.510 0.061 0.000 1.226 158 N CA -0.487 52.453 53.050 -0.185 0.000 0.980 158 N CB 0.886 39.351 38.487 -0.036 0.000 1.206 158 N HN 0.624 nan 8.380 nan 0.000 0.558 159 R N 0.463 121.003 120.500 0.068 0.000 2.407 159 R HA 0.246 4.586 4.340 -0.000 0.000 0.303 159 R C -0.656 175.679 176.300 0.058 0.000 0.981 159 R CA -0.775 55.377 56.100 0.087 0.000 0.905 159 R CB 0.825 31.173 30.300 0.080 0.000 1.099 159 R HN 0.498 nan 8.270 nan 0.000 0.459 160 D N 0.728 121.149 120.400 0.036 0.000 2.423 160 D HA 0.084 4.724 4.640 -0.000 0.000 0.238 160 D C -0.715 175.593 176.300 0.013 0.000 1.142 160 D CA 0.760 54.755 54.000 -0.008 0.000 0.884 160 D CB 0.876 41.641 40.800 -0.058 0.000 1.199 160 D HN 0.315 nan 8.370 nan 0.000 0.438 161 S N 2.020 117.724 115.700 0.005 0.000 2.575 161 S HA 0.144 4.614 4.470 -0.000 0.000 0.278 161 S C 0.511 175.115 174.600 0.008 0.000 1.139 161 S CA -0.667 57.544 58.200 0.017 0.000 0.954 161 S CB 1.905 65.124 63.200 0.030 0.000 1.054 161 S HN 0.376 nan 8.310 nan 0.000 0.483 162 E N 1.964 122.170 120.200 0.009 0.000 2.285 162 E HA -0.004 4.346 4.350 -0.000 0.000 0.194 162 E C 1.011 177.618 176.600 0.012 0.000 0.997 162 E CA 0.638 57.041 56.400 0.006 0.000 0.845 162 E CB 0.157 29.861 29.700 0.006 0.000 0.782 162 E HN 0.636 nan 8.360 nan 0.000 0.491 163 N N -0.553 118.157 118.700 0.018 0.000 2.467 163 N HA 0.068 4.808 4.740 -0.000 0.000 0.278 163 N C -0.874 174.649 175.510 0.022 0.000 1.306 163 N CA -0.094 52.967 53.050 0.019 0.000 0.905 163 N CB 1.084 39.583 38.487 0.020 0.000 1.236 163 N HN -0.117 nan 8.380 nan 0.000 0.509 164 S N 0.628 116.342 115.700 0.022 0.000 2.605 164 S HA 0.117 4.587 4.470 -0.000 0.000 0.279 164 S C -1.168 173.448 174.600 0.026 0.000 1.166 164 S CA -0.500 57.715 58.200 0.027 0.000 0.975 164 S CB 0.884 64.105 63.200 0.034 0.000 1.111 164 S HN 0.123 nan 8.310 nan 0.000 0.465 165 Q N 2.580 122.396 119.800 0.026 0.000 3.170 165 Q HA 0.237 4.577 4.340 -0.000 0.000 0.346 165 Q C 0.394 176.414 176.000 0.034 0.000 1.333 165 Q CA 0.006 55.824 55.803 0.025 0.000 0.958 165 Q CB 0.194 28.946 28.738 0.023 0.000 1.600 165 Q HN 0.515 nan 8.270 nan 0.000 0.482 166 S N 0.722 116.447 115.700 0.041 0.000 2.645 166 S HA 0.339 4.809 4.470 -0.000 0.000 0.266 166 S C 0.015 174.654 174.600 0.066 0.000 1.258 166 S CA -0.709 57.528 58.200 0.062 0.000 0.990 166 S CB 0.555 63.801 63.200 0.077 0.000 0.967 166 S HN 0.535 nan 8.310 nan 0.000 0.556 167 L N 3.640 124.923 121.223 0.100 0.000 2.559 167 L HA 0.300 4.640 4.340 -0.000 0.000 0.274 167 L C 1.337 178.263 176.870 0.094 0.000 1.205 167 L CA 0.956 55.861 54.840 0.109 0.000 0.907 167 L CB 0.074 42.234 42.059 0.167 0.000 1.153 167 L HN 0.797 nan 8.230 nan 0.000 0.490 168 G N 3.309 112.132 108.800 0.038 0.000 2.421 168 G HA2 0.407 4.367 3.960 -0.000 0.000 0.217 168 G HA3 0.407 4.367 3.960 -0.000 0.000 0.217 168 G C 0.564 175.493 174.900 0.049 0.000 1.143 168 G CA 0.576 45.667 45.100 -0.014 0.000 0.784 168 G HN 1.198 nan 8.290 nan 0.000 0.541 169 G N -1.889 106.962 108.800 0.085 0.000 2.322 169 G HA2 0.483 4.443 3.960 -0.000 0.000 0.295 169 G HA3 0.483 4.443 3.960 -0.000 0.000 0.295 169 G C -2.006 172.990 174.900 0.159 0.000 1.369 169 G CA -0.213 44.946 45.100 0.098 0.000 0.821 169 G HN 0.472 nan 8.290 nan 0.000 0.536 170 Q N -0.649 119.249 119.800 0.163 0.000 2.327 170 Q HA 0.578 4.918 4.340 -0.000 0.000 0.265 170 Q C -2.019 173.890 176.000 -0.153 0.000 0.993 170 Q CA -0.824 55.000 55.803 0.035 0.000 0.885 170 Q CB 2.464 31.260 28.738 0.096 0.000 1.379 170 Q HN 0.887 nan 8.270 nan 0.000 0.408 171 I N 3.789 124.150 120.570 -0.349 0.000 2.404 171 I HA 0.584 4.754 4.170 -0.000 0.000 0.293 171 I C -1.493 174.406 176.117 -0.363 0.000 0.992 171 I CA -0.894 60.032 61.300 -0.624 0.000 1.149 171 I CB 1.598 38.894 38.000 -1.174 0.000 1.315 171 I HN 0.482 nan 8.210 nan 0.000 0.446 172 V N 8.017 127.808 119.914 -0.206 0.000 2.409 172 V HA 0.397 4.517 4.120 -0.000 0.000 0.291 172 V C -0.043 176.057 176.094 0.010 0.000 1.020 172 V CA -0.625 61.647 62.300 -0.047 0.000 0.848 172 V CB 1.549 33.427 31.823 0.091 0.000 0.990 172 V HN 0.555 nan 8.190 nan 0.000 0.430 173 L N 4.306 125.546 121.223 0.028 0.000 2.289 173 L HA 0.672 5.012 4.340 -0.000 0.000 0.285 173 L C 1.242 178.236 176.870 0.207 0.000 1.049 173 L CA 0.114 55.052 54.840 0.163 0.000 0.804 173 L CB 1.158 43.312 42.059 0.158 0.000 1.195 173 L HN 0.942 nan 8.230 nan 0.000 0.428 174 G N 2.067 111.045 108.800 0.298 0.000 2.157 174 G HA2 -0.056 3.904 3.960 -0.000 0.000 0.248 174 G HA3 -0.056 3.904 3.960 -0.000 0.000 0.248 174 G C 0.256 175.249 174.900 0.155 0.000 0.979 174 G CA -0.018 45.214 45.100 0.219 0.000 0.650 174 G HN 1.237 nan 8.290 nan 0.000 0.529 175 G N -1.821 107.069 108.800 0.150 0.000 2.392 175 G HA2 0.743 4.703 3.960 -0.000 0.000 0.260 175 G HA3 0.743 4.703 3.960 -0.000 0.000 0.260 175 G C -0.822 174.169 174.900 0.151 0.000 1.226 175 G CA 0.801 45.977 45.100 0.126 0.000 0.913 175 G HN 1.708 nan 8.290 nan 0.000 0.483 176 S N -0.953 114.868 115.700 0.203 0.000 2.556 176 S HA 0.572 5.042 4.470 -0.000 0.000 0.271 176 S C -2.342 172.465 174.600 0.345 0.000 1.135 176 S CA -0.348 58.059 58.200 0.344 0.000 0.858 176 S CB 2.171 65.582 63.200 0.351 0.000 1.114 176 S HN 0.792 nan 8.310 nan 0.000 0.468 177 D N 2.552 123.202 120.400 0.418 0.000 2.441 177 D HA 0.515 5.155 4.640 -0.000 0.000 0.231 177 D C -1.845 174.422 176.300 -0.055 0.000 1.073 177 D CA -2.220 51.904 54.000 0.206 0.000 0.850 177 D CB 1.815 42.763 40.800 0.246 0.000 1.062 177 D HN 0.187 nan 8.370 nan 0.000 0.524 178 P HA -0.153 nan 4.420 nan 0.000 0.219 178 P C 1.217 178.084 177.300 -0.722 0.000 1.146 178 P CA 0.794 63.388 63.100 -0.843 0.000 0.808 178 P CB 0.322 31.749 31.700 -0.455 0.000 0.779 179 Q N -1.314 118.191 119.800 -0.492 0.000 2.291 179 Q HA -0.160 4.180 4.340 -0.000 0.000 0.206 179 Q C 0.948 176.524 176.000 -0.708 0.000 0.976 179 Q CA 1.506 56.974 55.803 -0.558 0.000 0.875 179 Q CB -0.781 27.604 28.738 -0.588 0.000 0.927 179 Q HN 0.582 nan 8.270 nan 0.000 0.450 180 H N -1.659 117.216 119.070 -0.326 0.000 2.528 180 H HA 0.171 4.727 4.556 -0.000 0.000 0.282 180 H C -0.846 174.453 175.328 -0.049 0.000 1.097 180 H CA -0.366 55.522 56.048 -0.267 0.000 1.121 180 H CB 0.266 29.767 29.762 -0.435 0.000 1.590 180 H HN 0.116 nan 8.280 nan 0.000 0.553 181 Y N -1.407 118.758 120.300 -0.224 0.000 2.592 181 Y HA 0.407 4.957 4.550 -0.000 0.000 0.334 181 Y C -1.557 174.198 175.900 -0.243 0.000 1.136 181 Y CA -1.550 56.412 58.100 -0.229 0.000 1.042 181 Y CB 1.124 39.289 38.460 -0.492 0.000 1.325 181 Y HN 0.045 nan 8.280 nan 0.000 0.457 182 E N 1.794 121.976 120.200 -0.030 0.000 2.263 182 E HA 0.745 5.095 4.350 -0.000 0.000 0.264 182 E C 0.254 176.850 176.600 -0.007 0.000 0.923 182 E CA -0.971 55.372 56.400 -0.094 0.000 0.802 182 E CB 2.290 31.950 29.700 -0.067 0.000 1.228 182 E HN 1.456 nan 8.360 nan 0.000 0.417 183 G N 1.646 110.424 108.800 -0.037 0.000 2.593 183 G HA2 -0.251 3.709 3.960 -0.000 0.000 0.237 183 G HA3 -0.251 3.709 3.960 -0.000 0.000 0.237 183 G C -0.933 173.974 174.900 0.012 0.000 1.312 183 G CA -0.160 44.936 45.100 -0.007 0.000 0.896 183 G HN 0.701 nan 8.290 nan 0.000 0.574 184 N N -0.963 117.742 118.700 0.008 0.000 2.335 184 N HA 0.678 5.418 4.740 -0.000 0.000 0.304 184 N C -0.330 175.162 175.510 -0.030 0.000 1.135 184 N CA -0.708 52.357 53.050 0.024 0.000 0.817 184 N CB 1.231 39.782 38.487 0.107 0.000 1.294 184 N HN 0.434 nan 8.380 nan 0.000 0.497 185 F N 0.609 120.557 119.950 -0.003 0.000 2.444 185 F HA 0.138 4.665 4.527 -0.000 0.000 0.331 185 F C 1.000 176.769 175.800 -0.052 0.000 1.167 185 F CA 0.368 58.268 58.000 -0.167 0.000 1.262 185 F CB 0.535 39.233 39.000 -0.503 0.000 1.196 185 F HN 0.321 nan 8.300 nan 0.000 0.583 186 H N 2.140 121.225 119.070 0.024 0.000 2.689 186 H HA 0.309 4.865 4.556 -0.000 0.000 0.346 186 H C -1.670 173.623 175.328 -0.059 0.000 1.037 186 H CA -0.749 55.367 56.048 0.113 0.000 1.234 186 H CB 1.014 30.886 29.762 0.183 0.000 1.572 186 H HN 0.499 nan 8.280 nan 0.000 0.524 187 Y N 3.601 123.648 120.300 -0.422 0.000 2.453 187 Y HA 0.409 4.959 4.550 -0.000 0.000 0.326 187 Y C 0.045 175.794 175.900 -0.251 0.000 1.186 187 Y CA -1.007 56.918 58.100 -0.292 0.000 1.200 187 Y CB 1.234 39.545 38.460 -0.249 0.000 1.247 187 Y HN 0.424 nan 8.280 nan 0.000 0.482 188 I N 1.728 122.302 120.570 0.007 0.000 2.447 188 I HA 0.260 4.430 4.170 -0.000 0.000 0.287 188 I C -0.627 175.503 176.117 0.021 0.000 1.023 188 I CA -0.663 60.664 61.300 0.044 0.000 1.083 188 I CB 1.252 39.290 38.000 0.063 0.000 1.245 188 I HN 0.569 nan 8.210 nan 0.000 0.434 189 N N 5.477 124.193 118.700 0.026 0.000 2.482 189 N HA 0.404 5.144 4.740 -0.000 0.000 0.260 189 N C -0.624 174.897 175.510 0.019 0.000 1.236 189 N CA -0.636 52.424 53.050 0.018 0.000 0.938 189 N CB 0.740 39.228 38.487 0.002 0.000 1.128 189 N HN 0.390 nan 8.380 nan 0.000 0.448 190 L N 2.030 123.263 121.223 0.017 0.000 2.464 190 L HA 0.072 4.412 4.340 -0.000 0.000 0.264 190 L C 1.556 178.404 176.870 -0.038 0.000 1.199 190 L CA -0.538 54.299 54.840 -0.005 0.000 0.818 190 L CB 0.487 42.511 42.059 -0.057 0.000 1.102 190 L HN 0.600 nan 8.230 nan 0.000 0.473 191 I N 0.581 121.126 120.570 -0.043 0.000 2.394 191 I HA -0.107 4.063 4.170 -0.000 0.000 0.251 191 I C 0.755 176.825 176.117 -0.078 0.000 1.136 191 I CA 1.422 62.694 61.300 -0.046 0.000 1.425 191 I CB -0.877 37.102 38.000 -0.035 0.000 1.079 191 I HN 0.729 nan 8.210 nan 0.000 0.425 192 K N -1.083 119.239 120.400 -0.129 0.000 2.598 192 K HA 0.289 4.609 4.320 -0.000 0.000 0.271 192 K C -0.607 175.803 176.600 -0.317 0.000 0.947 192 K CA -0.604 55.579 56.287 -0.174 0.000 0.854 192 K CB 0.825 33.240 32.500 -0.142 0.000 1.401 192 K HN -0.296 nan 8.250 nan 0.000 0.415 193 T N 0.888 115.231 114.554 -0.352 0.000 2.855 193 T HA 0.316 4.666 4.350 -0.000 0.000 0.322 193 T C 1.306 175.521 174.700 -0.807 0.000 1.088 193 T CA 1.837 63.563 62.100 -0.624 0.000 1.104 193 T CB 0.453 69.105 68.868 -0.360 0.000 0.996 193 T HN 1.090 nan 8.240 nan 0.000 0.549 194 G N 0.202 108.055 108.800 -1.579 0.000 2.258 194 G HA2 -0.193 3.767 3.960 -0.000 0.000 0.233 194 G HA3 -0.193 3.767 3.960 -0.000 0.000 0.233 194 G C -0.062 174.414 174.900 -0.708 0.000 1.006 194 G CA -0.030 44.506 45.100 -0.939 0.000 0.620 194 G HN 0.978 nan 8.290 nan 0.000 0.511 195 V N -0.941 118.501 119.914 -0.787 0.000 2.612 195 V HA 0.492 4.612 4.120 -0.000 0.000 0.301 195 V C -0.213 175.787 176.094 -0.158 0.000 1.059 195 V CA -0.933 61.207 62.300 -0.267 0.000 0.886 195 V CB 1.421 33.177 31.823 -0.113 0.000 1.007 195 V HN 0.334 nan 8.190 nan 0.000 0.426 196 W N 3.439 124.894 121.300 0.257 0.000 1.319 196 W HA 0.379 5.039 4.660 -0.000 0.000 0.506 196 W C 0.640 177.241 176.519 0.138 0.000 0.626 196 W CA 0.233 57.744 57.345 0.276 0.000 2.268 196 W CB 0.124 29.804 29.460 0.366 0.000 1.536 196 W HN 0.588 nan 8.180 nan 0.000 0.199 197 Q N 2.609 122.541 119.800 0.221 0.000 2.375 197 Q HA 0.641 4.981 4.340 -0.000 0.000 0.271 197 Q C -0.435 175.613 176.000 0.080 0.000 1.074 197 Q CA -0.833 55.049 55.803 0.132 0.000 0.808 197 Q CB 2.034 30.817 28.738 0.075 0.000 1.327 197 Q HN 0.434 nan 8.270 nan 0.000 0.441 198 I N -1.129 119.478 120.570 0.062 0.000 3.145 198 I HA 0.583 4.753 4.170 -0.000 0.000 0.313 198 I C -1.009 175.119 176.117 0.018 0.000 1.122 198 I CA -1.253 60.067 61.300 0.034 0.000 0.987 198 I CB 2.100 40.118 38.000 0.030 0.000 1.236 198 I HN 0.475 nan 8.210 nan 0.000 0.453 199 Q N 2.664 122.468 119.800 0.006 0.000 2.293 199 Q HA 0.520 4.860 4.340 -0.000 0.000 0.251 199 Q C -1.058 174.924 176.000 -0.029 0.000 0.930 199 Q CA -0.006 55.792 55.803 -0.009 0.000 0.893 199 Q CB 1.373 30.101 28.738 -0.016 0.000 1.215 199 Q HN 0.747 nan 8.270 nan 0.000 0.425 200 M N 3.203 122.772 119.600 -0.051 0.000 2.259 200 M HA 0.413 4.893 4.480 -0.000 0.000 0.304 200 M C -0.912 175.311 176.300 -0.128 0.000 1.019 200 M CA -0.422 54.824 55.300 -0.090 0.000 0.922 200 M CB 1.359 33.885 32.600 -0.123 0.000 1.600 200 M HN 0.462 nan 8.290 nan 0.000 0.433 201 K N 2.952 123.224 120.400 -0.214 0.000 2.577 201 K HA 0.587 4.907 4.320 -0.000 0.000 0.210 201 K C -0.365 176.145 176.600 -0.150 0.000 1.048 201 K CA 0.188 56.326 56.287 -0.249 0.000 1.188 201 K CB 0.411 32.612 32.500 -0.499 0.000 0.910 201 K HN 0.857 nan 8.250 nan 0.000 0.483 202 G N -1.049 107.680 108.800 -0.118 0.000 2.316 202 G HA2 0.065 4.025 3.960 -0.000 0.000 0.468 202 G HA3 0.065 4.025 3.960 -0.000 0.000 0.468 202 G C -1.742 173.051 174.900 -0.179 0.000 1.523 202 G CA -1.122 43.916 45.100 -0.105 0.000 0.972 202 G HN -0.102 nan 8.290 nan 0.000 0.667 203 V N 1.368 121.124 119.914 -0.263 0.000 2.376 203 V HA 0.672 4.792 4.120 -0.000 0.000 0.287 203 V C 0.298 176.211 176.094 -0.303 0.000 1.015 203 V CA -0.625 61.405 62.300 -0.450 0.000 0.834 203 V CB 1.542 32.954 31.823 -0.686 0.000 1.001 203 V HN 0.933 nan 8.190 nan 0.000 0.428 204 S N 3.706 119.233 115.700 -0.287 0.000 2.525 204 S HA 0.670 5.140 4.470 -0.000 0.000 0.290 204 S C -0.296 174.193 174.600 -0.185 0.000 1.152 204 S CA -0.610 57.481 58.200 -0.180 0.000 1.072 204 S CB 1.965 65.094 63.200 -0.118 0.000 1.027 204 S HN 0.435 nan 8.310 nan 0.000 0.500 205 V N 3.113 122.955 119.914 -0.120 0.000 2.326 205 V HA 0.662 4.782 4.120 -0.000 0.000 0.281 205 V C 0.972 177.039 176.094 -0.046 0.000 1.015 205 V CA 0.493 62.739 62.300 -0.091 0.000 0.823 205 V CB 0.001 31.776 31.823 -0.079 0.000 1.009 205 V HN 1.246 nan 8.190 nan 0.000 0.436 206 G N 5.341 114.124 108.800 -0.027 0.000 3.594 206 G HA2 -0.284 3.676 3.960 -0.000 0.000 0.285 206 G HA3 -0.284 3.676 3.960 -0.000 0.000 0.285 206 G C 0.738 175.625 174.900 -0.022 0.000 1.551 206 G CA 0.877 45.971 45.100 -0.010 0.000 1.061 206 G HN 1.640 nan 8.290 nan 0.000 0.624 207 S N -1.177 114.508 115.700 -0.025 0.000 2.993 207 S HA 0.607 5.077 4.470 -0.000 0.000 0.257 207 S C 0.032 174.614 174.600 -0.030 0.000 0.997 207 S CA 1.048 59.231 58.200 -0.029 0.000 1.191 207 S CB 0.720 63.907 63.200 -0.022 0.000 1.143 207 S HN 1.284 nan 8.310 nan 0.000 0.655 208 S N 2.421 118.101 115.700 -0.033 0.000 2.594 208 S HA 0.378 4.848 4.470 -0.000 0.000 0.322 208 S C -0.270 174.305 174.600 -0.041 0.000 1.085 208 S CA -0.480 57.702 58.200 -0.030 0.000 1.116 208 S CB 1.236 64.423 63.200 -0.022 0.000 0.979 208 S HN 0.356 nan 8.310 nan 0.000 0.465 209 T N 4.328 118.859 114.554 -0.038 0.000 3.826 209 T HA 0.049 4.399 4.350 -0.000 0.000 0.239 209 T C 1.332 176.011 174.700 -0.036 0.000 1.007 209 T CA 0.010 62.082 62.100 -0.047 0.000 1.171 209 T CB -0.938 67.913 68.868 -0.028 0.000 1.153 209 T HN 0.630 nan 8.240 nan 0.000 0.854 210 L N 0.311 121.511 121.223 -0.039 0.000 2.627 210 L HA 0.549 4.889 4.340 -0.000 0.000 0.232 210 L C -0.133 176.735 176.870 -0.003 0.000 1.150 210 L CA 0.153 54.982 54.840 -0.018 0.000 0.917 210 L CB -0.037 42.013 42.059 -0.016 0.000 1.104 210 L HN 0.312 nan 8.230 nan 0.000 0.445 211 L N -0.214 120.999 121.223 -0.016 0.000 2.434 211 L HA 0.289 4.629 4.340 -0.000 0.000 0.260 211 L C 0.187 177.060 176.870 0.004 0.000 0.983 211 L CA -0.946 53.912 54.840 0.030 0.000 0.820 211 L CB 2.129 44.234 42.059 0.077 0.000 1.361 211 L HN 0.149 nan 8.230 nan 0.000 0.410 212 c N 1.237 119.881 118.600 0.073 0.000 4.235 212 c HA -0.153 4.417 4.570 -0.000 0.000 0.301 212 c C 1.617 175.705 174.090 -0.004 0.000 1.409 212 c CA 0.941 57.298 56.329 0.047 0.000 2.024 212 c CB -1.753 40.735 42.510 -0.037 0.000 1.286 212 c HN 1.058 nan 8.230 nan 0.000 0.746 213 E N 0.236 120.440 120.200 0.007 0.000 2.051 213 E HA -0.146 4.204 4.350 -0.000 0.000 0.192 213 E C 1.070 177.667 176.600 -0.006 0.000 0.991 213 E CA 1.739 58.138 56.400 -0.003 0.000 0.799 213 E CB -0.086 29.616 29.700 0.005 0.000 0.748 213 E HN 0.745 nan 8.360 nan 0.000 0.449 214 D N 0.194 120.597 120.400 0.006 0.000 2.413 214 D HA 0.193 4.833 4.640 -0.000 0.000 0.237 214 D C 0.340 176.640 176.300 -0.000 0.000 1.171 214 D CA 0.603 54.605 54.000 0.003 0.000 0.839 214 D CB 0.123 40.930 40.800 0.011 0.000 0.950 214 D HN 0.228 nan 8.370 nan 0.000 0.499 215 G N 0.191 108.983 108.800 -0.012 0.000 2.758 215 G HA2 -0.027 3.933 3.960 -0.000 0.000 0.686 215 G HA3 -0.027 3.933 3.960 -0.000 0.000 0.686 215 G C 0.005 174.917 174.900 0.020 0.000 1.389 215 G CA -0.727 44.362 45.100 -0.019 0.000 0.845 215 G HN 0.770 nan 8.290 nan 0.000 0.572 216 c N -0.993 117.622 118.600 0.024 0.000 3.216 216 c HA 0.749 5.319 4.570 -0.000 0.000 0.346 216 c C -0.285 173.855 174.090 0.083 0.000 1.384 216 c CA -1.143 55.241 56.329 0.092 0.000 1.208 216 c CB 0.578 43.202 42.510 0.189 0.000 1.483 216 c HN 1.338 nan 8.230 nan 0.000 0.453 217 L N 1.537 122.846 121.223 0.144 0.000 2.360 217 L HA 0.791 5.131 4.340 -0.000 0.000 0.271 217 L C 0.353 177.323 176.870 0.166 0.000 1.057 217 L CA -0.394 54.517 54.840 0.118 0.000 0.803 217 L CB 1.315 43.434 42.059 0.101 0.000 1.207 217 L HN 1.105 nan 8.230 nan 0.000 0.445 218 A N 3.415 126.294 122.820 0.098 0.000 2.411 218 A HA 0.519 4.839 4.320 -0.000 0.000 0.285 218 A C -0.970 176.658 177.584 0.073 0.000 1.129 218 A CA -0.389 51.700 52.037 0.087 0.000 0.736 218 A CB 1.136 20.118 19.000 -0.030 0.000 1.186 218 A HN 0.702 nan 8.150 nan 0.000 0.445 219 L N 3.804 125.090 121.223 0.105 0.000 2.290 219 L HA 0.436 4.776 4.340 -0.000 0.000 0.284 219 L C -0.676 176.252 176.870 0.096 0.000 1.078 219 L CA -0.560 54.355 54.840 0.126 0.000 0.815 219 L CB 1.331 43.471 42.059 0.136 0.000 1.162 219 L HN 0.460 nan 8.230 nan 0.000 0.435 220 V N 4.200 124.199 119.914 0.143 0.000 2.299 220 V HA 0.123 4.243 4.120 -0.000 0.000 0.255 220 V C -0.110 176.071 176.094 0.145 0.000 1.100 220 V CA -0.380 61.988 62.300 0.113 0.000 0.938 220 V CB 0.687 32.581 31.823 0.118 0.000 1.139 220 V HN 0.589 nan 8.190 nan 0.000 0.490 221 D N 3.614 124.053 120.400 0.066 0.000 2.454 221 D HA 0.165 4.805 4.640 -0.000 0.000 0.225 221 D C 1.470 177.734 176.300 -0.061 0.000 1.081 221 D CA -0.113 53.897 54.000 0.018 0.000 0.864 221 D CB 1.782 42.618 40.800 0.059 0.000 1.040 221 D HN 0.587 nan 8.370 nan 0.000 0.517 222 T N -0.108 114.304 114.554 -0.237 0.000 3.007 222 T HA 0.003 4.353 4.350 -0.000 0.000 0.270 222 T C 1.627 176.291 174.700 -0.059 0.000 1.107 222 T CA 0.627 62.528 62.100 -0.331 0.000 1.118 222 T CB 0.049 68.251 68.868 -1.111 0.000 0.889 222 T HN 0.299 nan 8.240 nan 0.000 0.506 223 G N 0.454 109.205 108.800 -0.081 0.000 3.141 223 G HA2 0.544 4.504 3.960 -0.000 0.000 0.218 223 G HA3 0.544 4.504 3.960 -0.000 0.000 0.218 223 G C 0.344 175.208 174.900 -0.060 0.000 1.170 223 G CA 0.007 45.061 45.100 -0.078 0.000 0.769 223 G HN 0.817 nan 8.290 nan 0.000 0.546 224 A N -0.206 122.611 122.820 -0.006 0.000 2.317 224 A HA 0.673 4.993 4.320 -0.000 0.000 0.327 224 A C 1.248 178.819 177.584 -0.021 0.000 1.178 224 A CA -0.180 51.861 52.037 0.006 0.000 0.817 224 A CB 1.356 20.390 19.000 0.057 0.000 1.189 224 A HN 0.067 nan 8.150 nan 0.000 0.489 225 S N 0.513 116.126 115.700 -0.145 0.000 2.383 225 S HA 0.011 4.481 4.470 -0.000 0.000 0.227 225 S C 0.201 174.528 174.600 -0.456 0.000 1.026 225 S CA 1.482 59.435 58.200 -0.413 0.000 0.981 225 S CB -0.387 62.290 63.200 -0.873 0.000 0.818 225 S HN 0.712 nan 8.310 nan 0.000 0.472 226 Y N -0.735 119.628 120.300 0.106 0.000 2.805 226 Y HA 0.601 5.151 4.550 -0.000 0.000 0.321 226 Y C -0.071 175.919 175.900 0.151 0.000 1.203 226 Y CA -1.448 56.741 58.100 0.148 0.000 1.165 226 Y CB 0.509 39.063 38.460 0.156 0.000 1.371 226 Y HN -0.135 nan 8.280 nan 0.000 0.564 227 I N 2.027 122.831 120.570 0.391 0.000 2.304 227 I HA 0.300 4.470 4.170 -0.000 0.000 0.291 227 I C -0.253 176.058 176.117 0.323 0.000 1.018 227 I CA -0.169 61.309 61.300 0.297 0.000 1.260 227 I CB 0.713 38.894 38.000 0.302 0.000 1.390 227 I HN 0.651 nan 8.210 nan 0.000 0.475 228 S N 4.719 120.574 115.700 0.259 0.000 2.648 228 S HA 0.948 5.418 4.470 -0.000 0.000 0.305 228 S C -0.315 174.265 174.600 -0.032 0.000 1.094 228 S CA -0.630 57.657 58.200 0.146 0.000 0.983 228 S CB 2.376 65.650 63.200 0.124 0.000 1.101 228 S HN 0.732 nan 8.310 nan 0.000 0.514 229 G N 0.345 108.937 108.800 -0.346 0.000 2.727 229 G HA2 0.592 4.552 3.960 -0.000 0.000 0.289 229 G HA3 0.592 4.552 3.960 -0.000 0.000 0.289 229 G C -0.606 173.953 174.900 -0.570 0.000 1.418 229 G CA -0.463 44.036 45.100 -1.003 0.000 0.818 229 G HN 1.331 nan 8.290 nan 0.000 0.486 230 S N -0.674 114.674 115.700 -0.587 0.000 2.572 230 S HA 0.240 4.710 4.470 -0.000 0.000 0.279 230 S C 1.502 175.982 174.600 -0.200 0.000 1.341 230 S CA 0.702 58.736 58.200 -0.277 0.000 1.043 230 S CB 1.127 64.205 63.200 -0.203 0.000 0.887 230 S HN 0.610 nan 8.310 nan 0.000 0.516 231 T N 2.956 117.452 114.554 -0.096 0.000 2.620 231 T HA -0.226 4.124 4.350 -0.000 0.000 0.267 231 T C 2.242 176.919 174.700 -0.038 0.000 1.044 231 T CA 2.345 64.422 62.100 -0.038 0.000 1.161 231 T CB -1.054 67.810 68.868 -0.006 0.000 0.862 231 T HN 0.949 nan 8.240 nan 0.000 0.438 232 S N 1.395 117.069 115.700 -0.044 0.000 2.356 232 S HA -0.120 4.350 4.470 -0.000 0.000 0.223 232 S C 2.362 176.936 174.600 -0.043 0.000 1.032 232 S CA 1.450 59.633 58.200 -0.028 0.000 1.005 232 S CB -0.747 62.443 63.200 -0.017 0.000 0.867 232 S HN 0.386 nan 8.310 nan 0.000 0.449 233 S N 1.833 117.477 115.700 -0.092 0.000 2.359 233 S HA 0.018 4.488 4.470 -0.000 0.000 0.224 233 S C 1.824 176.365 174.600 -0.099 0.000 1.035 233 S CA 1.294 59.445 58.200 -0.083 0.000 1.018 233 S CB -0.489 62.584 63.200 -0.212 0.000 0.876 233 S HN 0.393 nan 8.310 nan 0.000 0.448 234 I N 1.929 122.389 120.570 -0.183 0.000 2.361 234 I HA -0.116 4.054 4.170 -0.000 0.000 0.251 234 I C 2.266 178.272 176.117 -0.185 0.000 1.133 234 I CA 1.162 62.356 61.300 -0.177 0.000 1.413 234 I CB -1.440 36.465 38.000 -0.157 0.000 1.073 234 I HN 0.391 nan 8.210 nan 0.000 0.424 235 E N 0.905 121.061 120.200 -0.074 0.000 2.051 235 E HA -0.215 4.135 4.350 -0.000 0.000 0.192 235 E C 2.139 178.707 176.600 -0.052 0.000 0.991 235 E CA 1.186 57.576 56.400 -0.018 0.000 0.799 235 E CB -0.042 29.688 29.700 0.049 0.000 0.748 235 E HN 0.504 nan 8.360 nan 0.000 0.449 236 K N 0.503 120.883 120.400 -0.034 0.000 2.097 236 K HA -0.149 4.171 4.320 -0.000 0.000 0.206 236 K C 2.235 178.809 176.600 -0.043 0.000 1.049 236 K CA 0.737 57.012 56.287 -0.020 0.000 0.933 236 K CB -0.180 32.323 32.500 0.005 0.000 0.717 236 K HN 0.028 nan 8.250 nan 0.000 0.442 237 L N 1.088 122.275 121.223 -0.060 0.000 2.012 237 L HA -0.162 4.178 4.340 -0.000 0.000 0.210 237 L C 2.113 178.895 176.870 -0.147 0.000 1.073 237 L CA 1.776 56.568 54.840 -0.080 0.000 0.748 237 L CB -0.334 41.692 42.059 -0.055 0.000 0.891 237 L HN 0.151 nan 8.230 nan 0.000 0.431 238 M N -0.657 118.788 119.600 -0.258 0.000 2.175 238 M HA -0.191 4.289 4.480 -0.000 0.000 0.264 238 M C 2.243 178.467 176.300 -0.127 0.000 1.063 238 M CA 1.657 56.765 55.300 -0.320 0.000 1.119 238 M CB -1.251 30.874 32.600 -0.792 0.000 1.377 238 M HN 0.495 nan 8.290 nan 0.000 0.415 239 E N 0.290 120.445 120.200 -0.074 0.000 2.110 239 E HA -0.134 4.216 4.350 -0.000 0.000 0.193 239 E C 1.818 178.408 176.600 -0.016 0.000 0.988 239 E CA 1.324 57.714 56.400 -0.017 0.000 0.804 239 E CB 0.078 29.777 29.700 -0.002 0.000 0.745 239 E HN 0.430 nan 8.360 nan 0.000 0.458 240 A N 0.207 123.009 122.820 -0.029 0.000 2.168 240 A HA -0.042 4.278 4.320 -0.000 0.000 0.215 240 A C 1.852 179.429 177.584 -0.012 0.000 1.152 240 A CA 0.560 52.585 52.037 -0.020 0.000 0.716 240 A CB -0.094 18.889 19.000 -0.028 0.000 0.794 240 A HN 0.303 nan 8.150 nan 0.000 0.465 241 L N -2.098 119.114 121.223 -0.019 0.000 2.408 241 L HA 0.307 4.647 4.340 -0.000 0.000 0.215 241 L C 1.792 178.680 176.870 0.031 0.000 1.081 241 L CA 1.515 56.361 54.840 0.011 0.000 0.840 241 L CB -0.013 42.044 42.059 -0.004 0.000 1.002 241 L HN 0.589 nan 8.230 nan 0.000 0.468 242 G N -1.296 107.516 108.800 0.021 0.000 2.176 242 G HA2 -0.205 3.755 3.960 -0.000 0.000 0.232 242 G HA3 -0.205 3.755 3.960 -0.000 0.000 0.232 242 G C 0.542 175.472 174.900 0.050 0.000 0.986 242 G CA 0.103 45.224 45.100 0.035 0.000 0.643 242 G HN 0.674 nan 8.290 nan 0.000 0.522 243 A N 0.303 123.153 122.820 0.050 0.000 2.401 243 A HA 0.654 4.974 4.320 -0.000 0.000 0.259 243 A C 0.390 178.075 177.584 0.168 0.000 1.103 243 A CA 0.308 52.400 52.037 0.093 0.000 0.789 243 A CB 0.587 19.625 19.000 0.064 0.000 1.035 243 A HN 0.173 nan 8.150 nan 0.000 0.491 244 K N 1.306 121.816 120.400 0.184 0.000 2.318 244 K HA 0.305 4.625 4.320 -0.000 0.000 0.249 244 K C -0.636 176.035 176.600 0.118 0.000 0.942 244 K CA -0.741 55.648 56.287 0.171 0.000 0.808 244 K CB 2.073 34.618 32.500 0.076 0.000 1.189 244 K HN 0.747 nan 8.250 nan 0.000 0.428 245 K N 2.893 123.258 120.400 -0.058 0.000 2.349 245 K HA 0.069 4.389 4.320 -0.000 0.000 0.289 245 K C 1.011 177.506 176.600 -0.174 0.000 1.064 245 K CA 0.035 56.120 56.287 -0.337 0.000 0.947 245 K CB 0.666 32.768 32.500 -0.664 0.000 1.007 245 K HN 0.504 nan 8.250 nan 0.000 0.478 246 R N 3.469 123.899 120.500 -0.117 0.000 2.155 246 R HA -0.100 4.240 4.340 -0.000 0.000 0.215 246 R C 0.944 177.165 176.300 -0.130 0.000 1.123 246 R CA 2.121 58.178 56.100 -0.070 0.000 0.882 246 R CB -0.067 30.230 30.300 -0.007 0.000 0.789 246 R HN 0.768 nan 8.270 nan 0.000 0.452 247 L N -3.333 117.793 121.223 -0.162 0.000 2.688 247 L HA 0.222 4.562 4.340 -0.000 0.000 0.216 247 L C 1.641 178.213 176.870 -0.497 0.000 1.036 247 L CA -0.158 54.459 54.840 -0.372 0.000 0.906 247 L CB 0.220 41.992 42.059 -0.478 0.000 1.501 247 L HN 0.208 nan 8.230 nan 0.000 0.489 248 F N -0.001 119.907 119.950 -0.069 0.000 2.553 248 F HA 0.217 4.744 4.527 -0.000 0.000 0.282 248 F C 0.156 175.899 175.800 -0.095 0.000 1.089 248 F CA -0.320 57.645 58.000 -0.058 0.000 1.411 248 F CB 0.421 39.416 39.000 -0.008 0.000 1.125 248 F HN -0.044 nan 8.300 nan 0.000 0.610 249 D N -2.485 117.962 120.400 0.079 0.000 2.477 249 D HA 0.274 4.914 4.640 -0.000 0.000 0.234 249 D C -1.330 174.902 176.300 -0.112 0.000 1.048 249 D CA -0.565 53.408 54.000 -0.046 0.000 0.959 249 D CB 1.220 42.040 40.800 0.034 0.000 1.408 249 D HN -0.176 nan 8.370 nan 0.000 0.496 250 Y N 0.165 120.405 120.300 -0.100 0.000 2.346 250 Y HA 0.412 4.962 4.550 0.000 0.000 0.330 250 Y C 0.557 176.443 175.900 -0.023 0.000 1.178 250 Y CA -0.268 57.795 58.100 -0.062 0.000 1.331 250 Y CB 0.767 39.177 38.460 -0.084 0.000 1.253 250 Y HN 0.117 nan 8.280 nan 0.000 0.529 251 V N 0.906 120.918 119.914 0.163 0.000 3.160 251 V HA 0.883 5.003 4.120 -0.000 0.000 0.310 251 V C -1.314 174.841 176.094 0.101 0.000 1.181 251 V CA -0.983 61.386 62.300 0.114 0.000 1.047 251 V CB 1.602 33.473 31.823 0.080 0.000 1.068 251 V HN 0.552 nan 8.190 nan 0.000 0.441 252 V N 0.353 120.314 119.914 0.079 0.000 3.114 252 V HA 0.554 4.674 4.120 -0.000 0.000 0.308 252 V C -0.512 175.610 176.094 0.047 0.000 1.168 252 V CA -0.928 61.411 62.300 0.064 0.000 1.015 252 V CB 2.472 34.335 31.823 0.066 0.000 1.050 252 V HN 1.033 nan 8.190 nan 0.000 0.433 253 K N 3.206 123.631 120.400 0.042 0.000 2.402 253 K HA 0.125 4.445 4.320 -0.000 0.000 0.285 253 K C 1.086 177.705 176.600 0.032 0.000 1.054 253 K CA 0.109 56.417 56.287 0.036 0.000 1.001 253 K CB 0.272 32.794 32.500 0.037 0.000 0.946 253 K HN 0.842 nan 8.250 nan 0.000 0.473 254 c N 2.427 121.037 118.600 0.016 0.000 2.392 254 c HA -0.190 4.380 4.570 -0.000 0.000 0.276 254 c C 2.382 176.496 174.090 0.040 0.000 1.212 254 c CA 1.319 57.639 56.329 -0.016 0.000 1.791 254 c CB -1.112 41.362 42.510 -0.060 0.000 2.063 254 c HN 0.944 nan 8.230 nan 0.000 0.481 255 N N 1.286 120.031 118.700 0.076 0.000 2.381 255 N HA -0.150 4.590 4.740 -0.000 0.000 0.182 255 N C 1.134 176.707 175.510 0.105 0.000 1.025 255 N CA 1.344 54.467 53.050 0.122 0.000 0.888 255 N CB -0.565 37.974 38.487 0.086 0.000 0.965 255 N HN 0.657 nan 8.380 nan 0.000 0.438 256 E N -0.196 120.048 120.200 0.072 0.000 2.474 256 E HA 0.118 4.468 4.350 -0.000 0.000 0.194 256 E C 1.827 178.459 176.600 0.054 0.000 1.041 256 E CA 0.154 56.589 56.400 0.057 0.000 0.874 256 E CB 0.004 29.731 29.700 0.045 0.000 0.914 256 E HN 0.492 nan 8.360 nan 0.000 0.498 257 G N 2.869 111.702 108.800 0.055 0.000 2.649 257 G HA2 -0.273 3.687 3.960 -0.000 0.000 0.220 257 G HA3 -0.273 3.687 3.960 -0.000 0.000 0.220 257 G C -0.827 174.078 174.900 0.009 0.000 1.189 257 G CA 0.902 46.013 45.100 0.019 0.000 0.777 257 G HN 0.249 nan 8.290 nan 0.000 0.602 258 P HA -0.126 nan 4.420 nan 0.000 0.217 258 P C 2.237 179.543 177.300 0.010 0.000 1.148 258 P CA 2.292 65.409 63.100 0.028 0.000 0.828 258 P CB -0.350 31.376 31.700 0.044 0.000 0.783 259 T N -3.841 110.726 114.554 0.022 0.000 3.035 259 T HA -0.013 4.337 4.350 -0.000 0.000 0.268 259 T C 0.838 175.557 174.700 0.031 0.000 1.109 259 T CA 0.182 62.295 62.100 0.023 0.000 1.119 259 T CB -1.017 67.867 68.868 0.027 0.000 0.900 259 T HN -0.054 nan 8.240 nan 0.000 0.503 260 L N 3.129 124.374 121.223 0.036 0.000 2.514 260 L HA 0.236 4.576 4.340 -0.000 0.000 0.280 260 L C -1.542 175.385 176.870 0.095 0.000 1.223 260 L CA -1.675 53.213 54.840 0.079 0.000 0.864 260 L CB 0.038 42.166 42.059 0.116 0.000 1.118 260 L HN 0.203 nan 8.230 nan 0.000 0.494 261 P HA 0.100 nan 4.420 nan 0.000 0.274 261 P C -1.079 176.319 177.300 0.163 0.000 1.246 261 P CA -0.567 62.591 63.100 0.097 0.000 0.795 261 P CB 0.732 32.466 31.700 0.057 0.000 1.006 262 D N 0.244 120.711 120.400 0.112 0.000 2.344 262 D HA 0.335 4.975 4.640 -0.000 0.000 0.244 262 D C 0.133 176.482 176.300 0.083 0.000 1.134 262 D CA 0.265 54.351 54.000 0.143 0.000 0.930 262 D CB 0.352 41.201 40.800 0.081 0.000 1.175 262 D HN 0.239 nan 8.370 nan 0.000 0.437 263 I N 1.098 121.719 120.570 0.085 0.000 2.410 263 I HA 0.154 4.324 4.170 -0.000 0.000 0.286 263 I C -0.393 175.665 176.117 -0.099 0.000 1.009 263 I CA -0.434 60.796 61.300 -0.117 0.000 1.111 263 I CB 1.379 39.225 38.000 -0.256 0.000 1.262 263 I HN 0.005 nan 8.210 nan 0.000 0.443 264 S N 6.017 121.590 115.700 -0.213 0.000 2.451 264 S HA 0.607 5.077 4.470 -0.000 0.000 0.301 264 S C -0.692 173.741 174.600 -0.278 0.000 1.116 264 S CA -0.432 57.711 58.200 -0.094 0.000 1.093 264 S CB 0.785 63.954 63.200 -0.051 0.000 1.017 264 S HN 0.251 nan 8.310 nan 0.000 0.482 265 F N 2.185 122.171 119.950 0.060 0.000 2.361 265 F HA 0.280 4.807 4.527 -0.000 0.000 0.364 265 F C 0.697 176.559 175.800 0.104 0.000 1.117 265 F CA -0.793 57.199 58.000 -0.013 0.000 1.071 265 F CB 0.565 39.526 39.000 -0.064 0.000 1.188 265 F HN 0.652 nan 8.300 nan 0.000 0.464 266 H N 5.122 124.231 119.070 0.065 0.000 2.934 266 H HA 0.525 5.081 4.556 -0.000 0.000 0.273 266 H C -1.101 174.283 175.328 0.093 0.000 1.121 266 H CA -0.359 55.731 56.048 0.071 0.000 1.451 266 H CB 0.395 30.157 29.762 -0.001 0.000 1.469 266 H HN 0.580 nan 8.280 nan 0.000 0.476 267 L N 4.211 125.728 121.223 0.490 0.000 2.385 267 L HA 0.316 4.656 4.340 -0.000 0.000 0.273 267 L C 0.931 178.045 176.870 0.407 0.000 0.990 267 L CA -0.538 54.485 54.840 0.306 0.000 0.821 267 L CB 2.049 44.191 42.059 0.137 0.000 1.279 267 L HN 0.983 nan 8.230 nan 0.000 0.412 268 G N 1.685 110.657 108.800 0.287 0.000 2.341 268 G HA2 -0.089 3.871 3.960 -0.000 0.000 0.292 268 G HA3 -0.089 3.871 3.960 -0.000 0.000 0.292 268 G C 1.019 176.142 174.900 0.372 0.000 1.021 268 G CA 0.828 46.145 45.100 0.360 0.000 0.905 268 G HN 1.449 nan 8.290 nan 0.000 0.508 269 G N -1.169 107.879 108.800 0.414 0.000 2.347 269 G HA2 -0.343 3.617 3.960 -0.000 0.000 0.247 269 G HA3 -0.343 3.617 3.960 -0.000 0.000 0.247 269 G C 0.675 175.617 174.900 0.070 0.000 1.037 269 G CA 1.590 46.955 45.100 0.442 0.000 0.622 269 G HN 1.177 nan 8.290 nan 0.000 0.521 270 K N 0.830 121.212 120.400 -0.030 0.000 2.109 270 K HA 0.516 4.836 4.320 -0.000 0.000 0.243 270 K C -0.679 175.753 176.600 -0.280 0.000 1.006 270 K CA -0.546 55.572 56.287 -0.283 0.000 0.917 270 K CB 0.611 32.825 32.500 -0.478 0.000 1.081 270 K HN 0.110 nan 8.250 nan 0.000 0.468 271 E N 2.010 121.966 120.200 -0.408 0.000 2.145 271 E HA 0.175 4.525 4.350 -0.000 0.000 0.270 271 E C -1.393 174.981 176.600 -0.377 0.000 0.906 271 E CA -0.511 55.727 56.400 -0.269 0.000 0.761 271 E CB 1.079 30.640 29.700 -0.231 0.000 1.116 271 E HN 0.388 nan 8.360 nan 0.000 0.408 272 Y N 1.127 121.415 120.300 -0.021 0.000 2.385 272 Y HA 0.218 4.768 4.550 -0.000 0.000 0.341 272 Y C 0.511 176.584 175.900 0.289 0.000 0.965 272 Y CA -0.335 57.735 58.100 -0.049 0.000 1.180 272 Y CB 1.345 39.582 38.460 -0.372 0.000 1.139 272 Y HN 0.109 nan 8.280 nan 0.000 0.502 273 T N 5.355 120.137 114.554 0.380 0.000 2.794 273 T HA 0.578 4.928 4.350 -0.000 0.000 0.280 273 T C -0.391 174.481 174.700 0.286 0.000 0.987 273 T CA -0.731 61.550 62.100 0.302 0.000 0.993 273 T CB 0.691 69.641 68.868 0.137 0.000 0.939 273 T HN 0.341 nan 8.240 nan 0.000 0.449 274 L N 3.658 125.064 121.223 0.304 0.000 2.322 274 L HA 0.500 4.840 4.340 -0.000 0.000 0.281 274 L C 1.075 178.109 176.870 0.274 0.000 1.014 274 L CA -1.016 53.981 54.840 0.263 0.000 0.815 274 L CB 1.770 44.067 42.059 0.397 0.000 1.247 274 L HN 0.758 nan 8.230 nan 0.000 0.421 275 T N -1.937 112.697 114.554 0.133 0.000 2.874 275 T HA 0.111 4.461 4.350 -0.000 0.000 0.281 275 T C 1.353 175.984 174.700 -0.114 0.000 0.994 275 T CA -0.107 62.029 62.100 0.060 0.000 1.015 275 T CB 1.466 70.330 68.868 -0.006 0.000 1.028 275 T HN 0.704 nan 8.240 nan 0.000 0.523 276 S N 1.009 116.545 115.700 -0.275 0.000 2.387 276 S HA -0.196 4.274 4.470 -0.000 0.000 0.230 276 S C 2.363 176.601 174.600 -0.604 0.000 1.035 276 S CA 0.994 58.726 58.200 -0.780 0.000 1.014 276 S CB -1.332 61.657 63.200 -0.352 0.000 0.836 276 S HN 1.081 nan 8.310 nan 0.000 0.466 277 A N 2.037 124.704 122.820 -0.256 0.000 1.972 277 A HA -0.108 4.212 4.320 -0.000 0.000 0.219 277 A C 1.958 179.465 177.584 -0.128 0.000 1.169 277 A CA 1.617 53.576 52.037 -0.129 0.000 0.635 277 A CB -0.699 18.277 19.000 -0.039 0.000 0.810 277 A HN 0.545 nan 8.150 nan 0.000 0.446 278 D N -1.665 118.662 120.400 -0.121 0.000 2.277 278 D HA -0.057 4.583 4.640 -0.000 0.000 0.208 278 D C 1.180 177.495 176.300 0.025 0.000 0.962 278 D CA 1.480 55.462 54.000 -0.030 0.000 0.865 278 D CB -0.086 40.728 40.800 0.024 0.000 0.939 278 D HN 0.841 nan 8.370 nan 0.000 0.510 279 Y N -1.639 118.639 120.300 -0.036 0.000 2.500 279 Y HA 0.451 5.001 4.550 -0.000 0.000 0.246 279 Y C -0.034 175.750 175.900 -0.194 0.000 1.146 279 Y CA -0.592 57.461 58.100 -0.079 0.000 1.230 279 Y CB 0.122 38.601 38.460 0.031 0.000 1.214 279 Y HN -0.367 nan 8.280 nan 0.000 0.526 280 V N 2.212 121.938 119.914 -0.313 0.000 2.459 280 V HA 0.244 4.364 4.120 -0.000 0.000 0.295 280 V C -0.650 175.334 176.094 -0.183 0.000 1.029 280 V CA -0.816 61.344 62.300 -0.233 0.000 0.874 280 V CB 1.219 32.911 31.823 -0.219 0.000 0.985 280 V HN 0.211 nan 8.190 nan 0.000 0.438 281 F N 3.869 123.839 119.950 0.034 0.000 2.600 281 F HA 0.201 4.728 4.527 -0.000 0.000 0.345 281 F C 1.291 177.044 175.800 -0.079 0.000 1.271 281 F CA -0.267 57.737 58.000 0.008 0.000 1.138 281 F CB 0.397 39.427 39.000 0.051 0.000 1.449 281 F HN 0.476 nan 8.300 nan 0.000 0.645 282 Q N 3.434 123.235 119.800 0.002 0.000 3.159 282 Q HA -0.022 4.318 4.340 -0.000 0.000 0.280 282 Q C 1.177 177.026 176.000 -0.251 0.000 1.403 282 Q CA 0.109 55.749 55.803 -0.272 0.000 0.957 282 Q CB 0.053 28.474 28.738 -0.529 0.000 1.729 282 Q HN 0.663 nan 8.270 nan 0.000 0.551 283 E N 0.452 120.584 120.200 -0.114 0.000 2.171 283 E HA -0.128 4.222 4.350 -0.000 0.000 0.197 283 E C 0.841 177.371 176.600 -0.118 0.000 0.997 283 E CA 1.029 57.381 56.400 -0.080 0.000 0.810 283 E CB 0.326 29.999 29.700 -0.045 0.000 0.738 283 E HN 0.530 nan 8.360 nan 0.000 0.467 284 S N -1.943 113.627 115.700 -0.216 0.000 2.672 284 S HA 0.410 4.880 4.470 -0.000 0.000 0.271 284 S C -0.691 173.686 174.600 -0.371 0.000 1.171 284 S CA -0.826 57.275 58.200 -0.167 0.000 0.817 284 S CB 0.441 63.619 63.200 -0.037 0.000 1.150 284 S HN 0.043 nan 8.310 nan 0.000 0.478 285 Y N 1.216 121.528 120.300 0.019 0.000 2.707 285 Y HA 0.407 4.957 4.550 -0.000 0.000 0.249 285 Y C 1.125 177.034 175.900 0.014 0.000 1.166 285 Y CA -0.142 57.967 58.100 0.015 0.000 1.184 285 Y CB 0.542 39.008 38.460 0.009 0.000 1.240 285 Y HN 0.821 nan 8.280 nan 0.000 0.547 286 S N -0.250 115.514 115.700 0.107 0.000 2.585 286 S HA 0.087 4.557 4.470 -0.000 0.000 0.273 286 S C 1.179 175.815 174.600 0.059 0.000 1.339 286 S CA 0.033 58.279 58.200 0.076 0.000 1.028 286 S CB 1.340 64.570 63.200 0.050 0.000 0.906 286 S HN 0.324 nan 8.310 nan 0.000 0.528 287 S N 0.436 116.166 115.700 0.051 0.000 2.605 287 S HA 0.185 4.655 4.470 -0.000 0.000 0.217 287 S C 0.636 175.255 174.600 0.032 0.000 0.958 287 S CA -0.572 57.653 58.200 0.041 0.000 0.919 287 S CB -0.247 62.975 63.200 0.037 0.000 0.780 287 S HN 0.720 nan 8.310 nan 0.000 0.507 288 K N 1.021 121.439 120.400 0.030 0.000 2.387 288 K HA 0.397 4.717 4.320 -0.000 0.000 0.203 288 K C -0.214 176.399 176.600 0.022 0.000 1.030 288 K CA 0.075 56.376 56.287 0.024 0.000 1.099 288 K CB 0.534 33.048 32.500 0.023 0.000 0.863 288 K HN 0.357 nan 8.250 nan 0.000 0.529 289 K N 0.551 120.964 120.400 0.022 0.000 2.509 289 K HA 0.447 4.766 4.320 -0.000 0.000 0.266 289 K C -1.212 175.399 176.600 0.019 0.000 0.987 289 K CA -1.007 55.291 56.287 0.018 0.000 0.868 289 K CB 1.727 34.234 32.500 0.012 0.000 1.421 289 K HN -0.231 nan 8.250 nan 0.000 0.444 290 L N 1.107 122.344 121.223 0.022 0.000 2.322 290 L HA 0.471 4.811 4.340 -0.000 0.000 0.279 290 L C -0.655 176.235 176.870 0.032 0.000 1.036 290 L CA -0.560 54.299 54.840 0.030 0.000 0.807 290 L CB 1.393 43.475 42.059 0.038 0.000 1.226 290 L HN 0.699 nan 8.230 nan 0.000 0.433 291 c N 0.756 119.380 118.600 0.041 0.000 2.507 291 c HA 0.719 5.289 4.570 -0.000 0.000 0.319 291 c C 0.381 174.536 174.090 0.110 0.000 1.208 291 c CA -0.568 55.796 56.329 0.058 0.000 1.619 291 c CB 1.925 44.441 42.510 0.012 0.000 2.230 291 c HN 0.872 nan 8.230 nan 0.000 0.492 292 T N 3.558 118.224 114.554 0.187 0.000 2.899 292 T HA 0.538 4.888 4.350 -0.000 0.000 0.284 292 T C -0.183 174.674 174.700 0.262 0.000 1.004 292 T CA -0.331 61.923 62.100 0.257 0.000 1.043 292 T CB 0.522 69.611 68.868 0.369 0.000 1.013 292 T HN 0.393 nan 8.240 nan 0.000 0.518 293 L N 0.848 122.173 121.223 0.169 0.000 2.352 293 L HA 0.634 4.974 4.340 -0.000 0.000 0.269 293 L C 0.869 177.749 176.870 0.017 0.000 1.034 293 L CA -1.235 53.637 54.840 0.053 0.000 0.806 293 L CB 1.123 43.238 42.059 0.093 0.000 1.244 293 L HN 0.756 nan 8.230 nan 0.000 0.447 294 A N 2.838 125.586 122.820 -0.120 0.000 2.640 294 A HA 0.510 4.830 4.320 -0.000 0.000 0.282 294 A C 0.133 177.938 177.584 0.368 0.000 1.357 294 A CA -0.001 52.115 52.037 0.132 0.000 0.946 294 A CB -0.657 18.265 19.000 -0.131 0.000 1.065 294 A HN 0.529 nan 8.150 nan 0.000 0.541 295 I N -0.084 120.634 120.570 0.248 0.000 2.533 295 I HA 0.447 4.617 4.170 -0.000 0.000 0.290 295 I C -0.895 175.303 176.117 0.136 0.000 1.056 295 I CA -0.695 60.748 61.300 0.239 0.000 1.057 295 I CB 1.983 40.047 38.000 0.107 0.000 1.240 295 I HN 0.249 nan 8.210 nan 0.000 0.423 296 H N 2.862 121.916 119.070 -0.026 0.000 2.946 296 H HA 0.726 5.282 4.556 -0.000 0.000 0.365 296 H C -0.364 174.967 175.328 0.005 0.000 1.197 296 H CA -0.671 55.361 56.048 -0.027 0.000 1.131 296 H CB 1.835 31.518 29.762 -0.130 0.000 1.849 296 H HN 0.677 nan 8.280 nan 0.000 0.555 297 A N 1.261 124.167 122.820 0.142 0.000 2.371 297 A HA 0.591 4.911 4.320 -0.000 0.000 0.257 297 A C -0.463 177.162 177.584 0.067 0.000 1.089 297 A CA -0.182 51.885 52.037 0.051 0.000 0.794 297 A CB 0.019 19.059 19.000 0.066 0.000 1.029 297 A HN 0.599 nan 8.150 nan 0.000 0.488 298 M N 2.388 121.991 119.600 0.005 0.000 2.380 298 M HA 0.205 4.685 4.480 -0.000 0.000 0.202 298 M C -2.083 174.212 176.300 -0.008 0.000 0.975 298 M CA -0.170 55.148 55.300 0.030 0.000 0.971 298 M CB 1.473 34.111 32.600 0.065 0.000 2.685 298 M HN 0.684 nan 8.290 nan 0.000 0.431 299 D N 5.596 125.996 120.400 0.001 0.000 2.317 299 D HA 0.360 5.000 4.640 -0.000 0.000 0.252 299 D C -0.277 176.032 176.300 0.014 0.000 1.174 299 D CA 0.291 54.286 54.000 -0.008 0.000 0.866 299 D CB 1.304 42.103 40.800 -0.003 0.000 1.127 299 D HN 0.560 nan 8.370 nan 0.000 0.467 300 I N 4.643 125.221 120.570 0.012 0.000 2.339 300 I HA 0.193 4.363 4.170 -0.000 0.000 0.290 300 I C -2.011 174.122 176.117 0.027 0.000 0.994 300 I CA -2.044 59.275 61.300 0.032 0.000 1.191 300 I CB 1.978 40.005 38.000 0.045 0.000 1.343 300 I HN 0.029 nan 8.210 nan 0.000 0.458 301 P HA 0.280 nan 4.420 nan 0.000 0.274 301 P C -2.679 174.635 177.300 0.023 0.000 1.231 301 P CA -1.533 61.580 63.100 0.023 0.000 0.790 301 P CB 0.100 31.813 31.700 0.022 0.000 0.951 302 P HA 0.071 nan 4.420 nan 0.000 0.271 302 P C -1.258 176.050 177.300 0.014 0.000 1.233 302 P CA -0.724 62.385 63.100 0.016 0.000 0.789 302 P CB -0.649 31.058 31.700 0.011 0.000 0.951 303 P HA -0.088 nan 4.420 nan 0.000 0.224 303 P C 1.099 178.409 177.300 0.016 0.000 1.157 303 P CA 1.360 64.466 63.100 0.009 0.000 0.799 303 P CB -0.262 31.439 31.700 0.001 0.000 0.809 304 T N -0.329 114.240 114.554 0.025 0.000 2.665 304 T HA -0.052 4.298 4.350 -0.000 0.000 0.268 304 T C 1.319 176.045 174.700 0.044 0.000 1.035 304 T CA 1.778 63.901 62.100 0.038 0.000 1.151 304 T CB -0.745 68.155 68.868 0.054 0.000 0.862 304 T HN 0.311 nan 8.240 nan 0.000 0.438 305 G N 1.152 109.976 108.800 0.041 0.000 2.938 305 G HA2 0.571 4.531 3.960 -0.000 0.000 0.258 305 G HA3 0.571 4.531 3.960 -0.000 0.000 0.258 305 G C -2.853 172.065 174.900 0.030 0.000 1.356 305 G CA -1.339 43.785 45.100 0.041 0.000 1.052 305 G HN 0.060 nan 8.290 nan 0.000 0.550 306 P HA 0.289 nan 4.420 nan 0.000 0.276 306 P C -0.452 176.875 177.300 0.045 0.000 1.230 306 P CA 0.245 63.357 63.100 0.019 0.000 0.776 306 P CB 1.269 32.969 31.700 0.000 0.000 0.888 307 T N -0.648 113.935 114.554 0.049 0.000 2.802 307 T HA 0.434 4.784 4.350 -0.000 0.000 0.311 307 T C -1.101 173.676 174.700 0.129 0.000 1.405 307 T CA -0.785 61.394 62.100 0.131 0.000 1.016 307 T CB 0.371 69.322 68.868 0.138 0.000 1.352 307 T HN 0.192 nan 8.240 nan 0.000 0.498 308 W N 0.841 122.165 121.300 0.040 0.000 2.129 308 W HA 0.660 5.320 4.660 0.000 0.000 0.349 308 W C 0.418 176.951 176.519 0.023 0.000 1.279 308 W CA -0.087 57.285 57.345 0.045 0.000 1.306 308 W CB 0.708 30.202 29.460 0.057 0.000 1.140 308 W HN 1.033 nan 8.180 nan 0.000 0.613 309 A N 2.669 125.646 122.820 0.262 0.000 2.353 309 A HA 0.677 4.997 4.320 -0.000 0.000 0.299 309 A C -1.431 176.211 177.584 0.095 0.000 1.089 309 A CA -0.787 51.338 52.037 0.147 0.000 0.736 309 A CB 0.476 19.552 19.000 0.128 0.000 1.195 309 A HN 0.608 nan 8.150 nan 0.000 0.447 310 L N 3.997 125.200 121.223 -0.034 0.000 2.288 310 L HA 0.502 4.842 4.340 -0.000 0.000 0.283 310 L C 0.982 177.851 176.870 -0.002 0.000 1.072 310 L CA -0.324 54.414 54.840 -0.170 0.000 0.862 310 L CB 0.763 42.443 42.059 -0.632 0.000 1.245 310 L HN 0.861 nan 8.230 nan 0.000 0.432 311 G N 0.993 109.846 108.800 0.089 0.000 2.736 311 G HA2 0.464 4.424 3.960 -0.000 0.000 0.229 311 G HA3 0.464 4.424 3.960 -0.000 0.000 0.229 311 G C 1.030 176.016 174.900 0.144 0.000 1.380 311 G CA 0.215 45.377 45.100 0.102 0.000 1.040 311 G HN 0.556 nan 8.290 nan 0.000 0.568 312 A N -0.946 121.965 122.820 0.151 0.000 1.929 312 A HA -0.187 4.133 4.320 -0.000 0.000 0.221 312 A C 2.462 180.146 177.584 0.166 0.000 1.211 312 A CA 3.240 55.392 52.037 0.193 0.000 0.657 312 A CB -1.563 17.508 19.000 0.120 0.000 0.827 312 A HN 0.611 nan 8.150 nan 0.000 0.462 313 T N -1.164 113.498 114.554 0.181 0.000 2.624 313 T HA -0.236 4.114 4.350 -0.000 0.000 0.268 313 T C 1.600 176.393 174.700 0.155 0.000 1.041 313 T CA 1.879 64.092 62.100 0.189 0.000 1.159 313 T CB -0.476 68.542 68.868 0.250 0.000 0.863 313 T HN 0.477 nan 8.240 nan 0.000 0.434 314 F N 1.279 121.238 119.950 0.015 0.000 2.060 314 F HA 0.013 4.540 4.527 -0.000 0.000 0.295 314 F C 2.139 177.939 175.800 -0.001 0.000 1.120 314 F CA 1.039 59.019 58.000 -0.034 0.000 1.205 314 F CB -0.426 38.473 39.000 -0.168 0.000 0.986 314 F HN 0.061 nan 8.300 nan 0.000 0.470 315 I N -0.008 120.659 120.570 0.161 0.000 2.399 315 I HA -0.328 3.842 4.170 -0.000 0.000 0.254 315 I C 2.451 178.527 176.117 -0.070 0.000 1.146 315 I CA 1.289 62.603 61.300 0.024 0.000 1.412 315 I CB -0.509 37.399 38.000 -0.154 0.000 1.076 315 I HN 0.125 nan 8.210 nan 0.000 0.432 316 R N 1.056 121.526 120.500 -0.049 0.000 2.152 316 R HA -0.208 4.132 4.340 -0.000 0.000 0.232 316 R C 2.183 178.410 176.300 -0.121 0.000 1.117 316 R CA 1.387 57.451 56.100 -0.059 0.000 0.981 316 R CB 0.021 30.329 30.300 0.013 0.000 0.870 316 R HN 0.102 nan 8.270 nan 0.000 0.451 317 K N -1.040 119.198 120.400 -0.271 0.000 2.202 317 K HA 0.081 4.401 4.320 -0.000 0.000 0.201 317 K C -0.564 175.579 176.600 -0.761 0.000 1.051 317 K CA 0.814 56.765 56.287 -0.561 0.000 0.977 317 K CB 0.408 32.420 32.500 -0.813 0.000 0.792 317 K HN -0.026 nan 8.250 nan 0.000 0.469 318 F N 0.872 120.679 119.950 -0.239 0.000 2.427 318 F HA 0.257 4.784 4.527 -0.000 0.000 0.348 318 F C -0.506 175.377 175.800 0.137 0.000 1.125 318 F CA -1.440 56.507 58.000 -0.087 0.000 0.989 318 F CB 0.903 39.702 39.000 -0.336 0.000 1.165 318 F HN -0.135 nan 8.300 nan 0.000 0.442 319 Y N 2.754 123.222 120.300 0.281 0.000 2.610 319 Y HA 0.236 4.786 4.550 0.000 0.000 0.332 319 Y C 0.139 176.238 175.900 0.331 0.000 1.201 319 Y CA 0.231 58.508 58.100 0.295 0.000 1.465 319 Y CB 0.487 39.118 38.460 0.284 0.000 1.283 319 Y HN 0.560 nan 8.280 nan 0.000 0.563 320 T N 6.997 121.641 114.554 0.150 0.000 2.841 320 T HA 0.269 4.619 4.350 -0.000 0.000 0.283 320 T C -1.180 173.398 174.700 -0.202 0.000 1.000 320 T CA -0.879 61.222 62.100 0.002 0.000 0.977 320 T CB 1.189 69.982 68.868 -0.125 0.000 0.979 320 T HN 0.650 nan 8.240 nan 0.000 0.446 321 E N 2.419 122.298 120.200 -0.535 0.000 2.176 321 E HA 0.451 4.801 4.350 -0.000 0.000 0.267 321 E C -1.408 174.660 176.600 -0.886 0.000 0.893 321 E CA -0.721 55.315 56.400 -0.606 0.000 0.761 321 E CB 0.756 29.931 29.700 -0.874 0.000 1.133 321 E HN 0.414 nan 8.360 nan 0.000 0.409 322 F N 3.141 122.552 119.950 -0.899 0.000 2.361 322 F HA 0.204 4.731 4.527 -0.000 0.000 0.364 322 F C 0.301 175.653 175.800 -0.747 0.000 1.120 322 F CA -0.773 56.494 58.000 -1.222 0.000 1.102 322 F CB 1.127 38.724 39.000 -2.339 0.000 1.183 322 F HN 0.357 nan 8.300 nan 0.000 0.476 323 D N 3.817 124.140 120.400 -0.129 0.000 2.485 323 D HA 0.168 4.808 4.640 -0.000 0.000 0.221 323 D C 1.291 177.777 176.300 0.310 0.000 1.112 323 D CA -0.125 53.916 54.000 0.069 0.000 0.911 323 D CB 0.525 41.336 40.800 0.018 0.000 1.019 323 D HN 0.311 nan 8.370 nan 0.000 0.516 324 R N 2.425 123.151 120.500 0.376 0.000 2.096 324 R HA -0.118 4.222 4.340 -0.000 0.000 0.235 324 R C 1.788 178.236 176.300 0.246 0.000 1.127 324 R CA 0.754 57.090 56.100 0.395 0.000 0.968 324 R CB -0.313 30.256 30.300 0.449 0.000 0.861 324 R HN 0.338 nan 8.270 nan 0.000 0.440 325 R N 1.297 121.905 120.500 0.179 0.000 2.091 325 R HA -0.102 4.238 4.340 -0.000 0.000 0.238 325 R C 0.740 177.079 176.300 0.064 0.000 1.136 325 R CA 2.152 58.312 56.100 0.100 0.000 0.959 325 R CB -0.409 29.927 30.300 0.061 0.000 0.856 325 R HN 0.333 nan 8.270 nan 0.000 0.437 326 N N -0.416 118.314 118.700 0.050 0.000 2.204 326 N HA 0.160 4.900 4.740 -0.000 0.000 0.219 326 N C -0.964 174.570 175.510 0.040 0.000 1.151 326 N CA 0.110 53.164 53.050 0.007 0.000 0.867 326 N CB 0.302 38.742 38.487 -0.079 0.000 1.043 326 N HN 0.255 nan 8.380 nan 0.000 0.516 327 N N 1.785 120.555 118.700 0.116 0.000 2.686 327 N HA -0.242 4.498 4.740 -0.000 0.000 0.261 327 N C -0.864 174.722 175.510 0.126 0.000 1.001 327 N CA 0.520 53.646 53.050 0.126 0.000 0.764 327 N CB -0.596 37.899 38.487 0.014 0.000 0.898 327 N HN 0.491 nan 8.380 nan 0.000 0.544 328 R N -0.331 120.287 120.500 0.196 0.000 2.817 328 R HA 0.738 5.078 4.340 -0.000 0.000 0.268 328 R C -1.508 174.854 176.300 0.104 0.000 1.027 328 R CA -0.855 55.321 56.100 0.126 0.000 0.928 328 R CB 1.402 31.729 30.300 0.046 0.000 1.228 328 R HN 0.071 nan 8.270 nan 0.000 0.469 329 I N 0.837 121.351 120.570 -0.094 0.000 2.466 329 I HA 0.395 4.565 4.170 -0.000 0.000 0.289 329 I C 0.037 175.720 176.117 -0.724 0.000 1.026 329 I CA -0.979 60.004 61.300 -0.529 0.000 1.078 329 I CB 2.305 39.855 38.000 -0.750 0.000 1.249 329 I HN 0.868 nan 8.210 nan 0.000 0.429 330 G N 5.410 113.644 108.800 -0.944 0.000 2.389 330 G HA2 0.714 4.674 3.960 -0.000 0.000 0.317 330 G HA3 0.714 4.674 3.960 -0.000 0.000 0.317 330 G C -1.223 173.195 174.900 -0.804 0.000 1.137 330 G CA -0.250 44.136 45.100 -1.189 0.000 0.870 330 G HN 0.420 nan 8.290 nan 0.000 0.496 331 F N 0.202 120.113 119.950 -0.066 0.000 2.576 331 F HA 0.709 5.236 4.527 -0.000 0.000 0.313 331 F C 0.324 176.244 175.800 0.200 0.000 1.078 331 F CA -0.703 57.362 58.000 0.109 0.000 0.921 331 F CB 2.930 41.864 39.000 -0.111 0.000 1.232 331 F HN 0.738 nan 8.300 nan 0.000 0.459 332 A N 2.616 125.678 122.820 0.402 0.000 2.594 332 A HA 0.510 4.830 4.320 -0.000 0.000 0.296 332 A C -1.961 175.812 177.584 0.316 0.000 1.061 332 A CA -0.686 51.407 52.037 0.093 0.000 0.689 332 A CB 1.670 20.240 19.000 -0.717 0.000 1.280 332 A HN 0.688 nan 8.150 nan 0.000 0.406 333 L N 2.345 123.720 121.223 0.253 0.000 2.534 333 L HA 0.445 4.785 4.340 -0.000 0.000 0.271 333 L C 0.758 177.714 176.870 0.144 0.000 1.178 333 L CA 0.623 55.557 54.840 0.156 0.000 0.907 333 L CB 0.158 42.261 42.059 0.073 0.000 1.164 333 L HN 1.009 nan 8.230 nan 0.000 0.482 334 A N 7.453 130.358 122.820 0.141 0.000 2.332 334 A HA 0.672 4.992 4.320 -0.000 0.000 0.258 334 A C 0.243 177.941 177.584 0.190 0.000 1.087 334 A CA -0.358 51.848 52.037 0.281 0.000 0.802 334 A CB 0.606 19.823 19.000 0.362 0.000 1.042 334 A HN 0.933 nan 8.150 nan 0.000 0.489 335 R N 0.000 120.641 120.500 0.234 0.000 2.786 335 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 335 R CA 0.000 56.189 56.100 0.148 0.000 0.921 335 R CB 0.000 30.319 30.300 0.032 0.000 0.687 335 R HN 0.000 nan 8.270 nan 0.000 0.535