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 1e7s_1_A DATA FIRST_RESID 3 DATA SEQUENCE KQRVFIAGHR GMVGSAIRRQ LEQRGDVELV LRTRDELNLL DSRAVHDFFA DATA SEQUENCE SERIDQVYLA AAKVGGIVAN NTYPADFIYQ NMMIESNIIH AAHQNDVNKL DATA SEQUENCE LFLGSSCIYP KLAKQPMAES ELLQGTLEPT NEPYAIARIA GIKLCESYNR DATA SEQUENCE QYGRDYRSVM PTNLYGPHDN FHPSNSHVIP ALLRRFHEAT AQSAPDVVVW DATA SEQUENCE GSGTPMREFL HVDDMAAASI HVMELAHEVW LENTQPMLSH INVGTGVDCT DATA SEQUENCE IRELAQTIAK VVGYKGRVVF DASKPDGTPR KLLDVTRLHQ LGWYHEISLE DATA SEQUENCE AGLASTYQWF LENQ 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 K HA 0.000 nan 4.320 nan 0.000 0.191 3 K C 0.000 176.607 176.600 0.012 0.000 0.988 3 K CA 0.000 56.294 56.287 0.011 0.000 0.838 3 K CB 0.000 32.506 32.500 0.010 0.000 1.064 4 Q N 2.151 121.963 119.800 0.021 0.000 2.304 4 Q HA 0.179 4.519 4.340 -0.000 0.000 0.260 4 Q C -0.435 175.585 176.000 0.033 0.000 0.965 4 Q CA 0.171 55.990 55.803 0.027 0.000 0.898 4 Q CB 0.920 29.682 28.738 0.039 0.000 1.196 4 Q HN 0.303 nan 8.270 nan 0.000 0.402 5 R N 1.437 121.954 120.500 0.028 0.000 2.205 5 R HA 0.324 4.664 4.340 -0.000 0.000 0.342 5 R C -0.633 175.711 176.300 0.073 0.000 1.058 5 R CA -0.281 55.838 56.100 0.031 0.000 0.904 5 R CB 0.633 30.930 30.300 -0.004 0.000 1.089 5 R HN 0.236 nan 8.270 nan 0.000 0.471 6 V N 5.368 125.346 119.914 0.107 0.000 2.357 6 V HA 0.201 4.321 4.120 -0.000 0.000 0.284 6 V C -0.510 175.723 176.094 0.233 0.000 1.018 6 V CA -0.758 61.647 62.300 0.175 0.000 0.841 6 V CB 0.967 32.902 31.823 0.186 0.000 0.991 6 V HN 0.500 nan 8.190 nan 0.000 0.437 7 F N 6.937 126.953 119.950 0.109 0.000 2.404 7 F HA 0.563 5.090 4.527 -0.000 0.000 0.358 7 F C 0.034 175.919 175.800 0.142 0.000 1.120 7 F CA -1.356 56.709 58.000 0.108 0.000 1.144 7 F CB 0.584 39.662 39.000 0.131 0.000 1.133 7 F HN 0.373 nan 8.300 nan 0.000 0.495 8 I N 7.270 127.724 120.570 -0.192 0.000 2.287 8 I HA 0.311 4.481 4.170 -0.000 0.000 0.290 8 I C 0.371 176.084 176.117 -0.673 0.000 1.069 8 I CA -0.603 60.511 61.300 -0.310 0.000 1.237 8 I CB 0.495 38.406 38.000 -0.149 0.000 1.418 8 I HN 0.752 nan 8.210 nan 0.000 0.481 9 A N 4.694 126.916 122.820 -0.996 0.000 2.440 9 A HA 0.510 4.829 4.320 -0.000 0.000 0.251 9 A C 1.228 178.656 177.584 -0.261 0.000 1.089 9 A CA 0.477 52.048 52.037 -0.776 0.000 0.779 9 A CB 0.039 18.741 19.000 -0.498 0.000 1.022 9 A HN 1.154 nan 8.150 nan 0.000 0.492 10 G N 1.982 110.712 108.800 -0.117 0.000 2.182 10 G HA2 -0.264 3.696 3.960 -0.000 0.000 0.248 10 G HA3 -0.264 3.696 3.960 -0.000 0.000 0.248 10 G C 0.639 175.463 174.900 -0.126 0.000 1.042 10 G CA 0.788 45.826 45.100 -0.103 0.000 0.775 10 G HN 1.777 nan 8.290 nan 0.000 0.501 11 H N -0.181 118.801 119.070 -0.146 0.000 2.518 11 H HA 0.060 4.616 4.556 -0.000 0.000 0.289 11 H C 2.014 177.261 175.328 -0.135 0.000 1.051 11 H CA 1.196 57.160 56.048 -0.140 0.000 1.280 11 H CB 0.032 29.724 29.762 -0.116 0.000 1.380 11 H HN 0.554 nan 8.280 nan 0.000 0.566 12 R N 0.991 121.119 120.500 -0.621 0.000 2.317 12 R HA 0.157 4.496 4.340 -0.000 0.000 0.208 12 R C 1.043 177.171 176.300 -0.286 0.000 0.914 12 R CA 0.293 56.125 56.100 -0.447 0.000 1.060 12 R CB 0.537 30.578 30.300 -0.433 0.000 1.015 12 R HN 0.266 nan 8.270 nan 0.000 0.498 13 G N 0.437 109.099 108.800 -0.230 0.000 2.616 13 G HA2 0.002 3.962 3.960 -0.000 0.000 0.268 13 G HA3 0.002 3.962 3.960 -0.000 0.000 0.268 13 G C 0.683 175.478 174.900 -0.175 0.000 1.213 13 G CA -0.541 44.460 45.100 -0.165 0.000 0.926 13 G HN 0.028 nan 8.290 nan 0.000 0.523 14 M N -0.275 119.242 119.600 -0.137 0.000 2.086 14 M HA -0.114 4.366 4.480 -0.000 0.000 0.261 14 M C 2.380 178.591 176.300 -0.148 0.000 1.067 14 M CA 1.584 56.801 55.300 -0.138 0.000 1.116 14 M CB -0.210 32.305 32.600 -0.141 0.000 1.348 14 M HN 0.288 nan 8.290 nan 0.000 0.407 15 V N -0.249 119.585 119.914 -0.133 0.000 2.346 15 V HA -0.114 4.006 4.120 -0.000 0.000 0.244 15 V C 2.555 178.571 176.094 -0.130 0.000 1.037 15 V CA 1.951 64.177 62.300 -0.124 0.000 1.029 15 V CB -1.475 30.283 31.823 -0.108 0.000 0.663 15 V HN 0.697 nan 8.190 nan 0.000 0.454 16 G N 0.417 109.139 108.800 -0.130 0.000 2.442 16 G HA2 -0.301 3.659 3.960 -0.000 0.000 0.219 16 G HA3 -0.301 3.659 3.960 -0.000 0.000 0.219 16 G C 1.875 176.696 174.900 -0.131 0.000 1.141 16 G CA 1.528 46.550 45.100 -0.129 0.000 0.763 16 G HN 0.638 nan 8.290 nan 0.000 0.554 17 S N 1.011 116.614 115.700 -0.162 0.000 2.402 17 S HA 0.225 4.695 4.470 -0.000 0.000 0.229 17 S C 2.588 177.110 174.600 -0.131 0.000 1.021 17 S CA 1.354 59.449 58.200 -0.174 0.000 0.974 17 S CB -0.364 62.633 63.200 -0.338 0.000 0.800 17 S HN 0.577 nan 8.310 nan 0.000 0.484 18 A N 2.118 124.864 122.820 -0.124 0.000 1.902 18 A HA 0.105 4.425 4.320 -0.000 0.000 0.217 18 A C 2.202 179.731 177.584 -0.092 0.000 1.181 18 A CA 1.408 53.396 52.037 -0.081 0.000 0.623 18 A CB -0.844 18.110 19.000 -0.077 0.000 0.818 18 A HN 0.576 nan 8.150 nan 0.000 0.443 19 I N -0.918 119.565 120.570 -0.146 0.000 2.179 19 I HA -0.267 3.902 4.170 -0.000 0.000 0.242 19 I C 2.727 178.725 176.117 -0.198 0.000 1.088 19 I CA 1.689 62.853 61.300 -0.227 0.000 1.357 19 I CB -0.352 37.415 38.000 -0.389 0.000 1.051 19 I HN 0.364 nan 8.210 nan 0.000 0.409 20 R N 1.343 121.754 120.500 -0.149 0.000 2.091 20 R HA -0.178 4.162 4.340 -0.000 0.000 0.238 20 R C 2.449 178.715 176.300 -0.058 0.000 1.136 20 R CA 1.533 57.575 56.100 -0.096 0.000 0.959 20 R CB -0.158 30.117 30.300 -0.040 0.000 0.856 20 R HN 0.318 nan 8.270 nan 0.000 0.437 21 R N 0.128 120.604 120.500 -0.041 0.000 2.091 21 R HA -0.167 4.173 4.340 -0.000 0.000 0.238 21 R C 2.509 178.806 176.300 -0.005 0.000 1.136 21 R CA 2.077 58.174 56.100 -0.005 0.000 0.959 21 R CB -0.243 30.069 30.300 0.020 0.000 0.856 21 R HN 0.457 nan 8.270 nan 0.000 0.437 22 Q N 0.276 120.063 119.800 -0.022 0.000 2.083 22 Q HA -0.056 4.284 4.340 -0.000 0.000 0.198 22 Q C 2.246 178.235 176.000 -0.018 0.000 0.969 22 Q CA 1.030 56.828 55.803 -0.009 0.000 0.838 22 Q CB 0.022 28.756 28.738 -0.006 0.000 0.900 22 Q HN 0.347 nan 8.270 nan 0.000 0.436 23 L N 0.641 121.831 121.223 -0.056 0.000 2.156 23 L HA -0.141 4.199 4.340 -0.000 0.000 0.208 23 L C 2.029 178.886 176.870 -0.020 0.000 1.095 23 L CA 0.847 55.660 54.840 -0.045 0.000 0.770 23 L CB -0.310 41.693 42.059 -0.093 0.000 0.914 23 L HN 0.253 nan 8.230 nan 0.000 0.439 24 E N 0.239 120.427 120.200 -0.020 0.000 2.209 24 E HA -0.251 4.099 4.350 -0.000 0.000 0.196 24 E C 1.701 178.305 176.600 0.006 0.000 0.993 24 E CA 0.912 57.309 56.400 -0.006 0.000 0.819 24 E CB -0.025 29.675 29.700 -0.000 0.000 0.745 24 E HN 0.622 nan 8.360 nan 0.000 0.477 25 Q N 0.241 120.047 119.800 0.010 0.000 2.466 25 Q HA 0.044 4.384 4.340 -0.000 0.000 0.210 25 Q C 0.113 176.124 176.000 0.019 0.000 0.961 25 Q CA 0.282 56.095 55.803 0.017 0.000 0.953 25 Q CB 0.282 29.034 28.738 0.023 0.000 1.011 25 Q HN -0.052 nan 8.270 nan 0.000 0.516 26 R N 0.428 120.938 120.500 0.017 0.000 2.239 26 R HA 0.195 4.535 4.340 -0.000 0.000 0.332 26 R C 0.739 177.051 176.300 0.020 0.000 0.988 26 R CA -0.188 55.925 56.100 0.022 0.000 0.859 26 R CB 1.241 31.556 30.300 0.025 0.000 1.148 26 R HN 0.180 nan 8.270 nan 0.000 0.482 27 G N 1.792 110.604 108.800 0.020 0.000 2.679 27 G HA2 -0.188 3.772 3.960 -0.000 0.000 0.212 27 G HA3 -0.188 3.772 3.960 -0.000 0.000 0.212 27 G C 0.647 175.557 174.900 0.018 0.000 1.137 27 G CA 0.210 45.321 45.100 0.017 0.000 0.787 27 G HN 0.559 nan 8.290 nan 0.000 0.534 28 D N -0.320 120.094 120.400 0.022 0.000 2.349 28 D HA 0.087 4.726 4.640 -0.000 0.000 0.214 28 D C 0.416 176.731 176.300 0.026 0.000 1.063 28 D CA -0.125 53.889 54.000 0.024 0.000 0.847 28 D CB 0.382 41.198 40.800 0.027 0.000 0.933 28 D HN 0.099 nan 8.370 nan 0.000 0.513 29 V N 0.604 120.533 119.914 0.025 0.000 2.656 29 V HA 0.256 4.376 4.120 -0.000 0.000 0.307 29 V C -0.557 175.550 176.094 0.021 0.000 1.051 29 V CA -0.992 61.326 62.300 0.030 0.000 0.893 29 V CB 2.484 34.329 31.823 0.037 0.000 0.999 29 V HN 0.038 nan 8.190 nan 0.000 0.426 30 E N 4.727 124.941 120.200 0.022 0.000 2.073 30 E HA 0.457 4.807 4.350 -0.000 0.000 0.269 30 E C -1.134 175.479 176.600 0.022 0.000 0.917 30 E CA -0.528 55.881 56.400 0.014 0.000 0.757 30 E CB 0.951 30.654 29.700 0.007 0.000 1.111 30 E HN 0.598 nan 8.360 nan 0.000 0.410 31 L N 4.176 125.406 121.223 0.013 0.000 2.380 31 L HA 0.272 4.612 4.340 -0.000 0.000 0.273 31 L C -0.438 176.444 176.870 0.020 0.000 1.138 31 L CA -0.654 54.195 54.840 0.016 0.000 0.832 31 L CB 1.234 43.281 42.059 -0.020 0.000 1.124 31 L HN 0.368 nan 8.230 nan 0.000 0.454 32 V N 5.718 125.678 119.914 0.076 0.000 2.378 32 V HA 0.469 4.588 4.120 -0.000 0.000 0.288 32 V C -0.059 176.136 176.094 0.168 0.000 1.016 32 V CA -0.376 61.990 62.300 0.111 0.000 0.840 32 V CB 1.564 33.468 31.823 0.134 0.000 0.994 32 V HN 0.507 nan 8.190 nan 0.000 0.431 33 L N 5.820 127.045 121.223 0.004 0.000 2.408 33 L HA 0.760 5.099 4.340 -0.000 0.000 0.268 33 L C -0.445 176.350 176.870 -0.124 0.000 0.986 33 L CA -0.805 53.911 54.840 -0.207 0.000 0.820 33 L CB 2.427 44.078 42.059 -0.681 0.000 1.303 33 L HN 0.422 nan 8.230 nan 0.000 0.411 34 R N 1.119 121.615 120.500 -0.007 0.000 2.532 34 R HA 0.428 4.768 4.340 -0.000 0.000 0.297 34 R C -0.371 176.051 176.300 0.203 0.000 0.984 34 R CA -0.655 55.463 56.100 0.030 0.000 0.884 34 R CB 2.169 32.370 30.300 -0.165 0.000 1.182 34 R HN 0.792 nan 8.270 nan 0.000 0.442 35 T N -1.424 113.244 114.554 0.190 0.000 2.766 35 T HA 0.137 4.486 4.350 -0.000 0.000 0.295 35 T C 1.403 176.123 174.700 0.032 0.000 1.024 35 T CA -0.487 61.688 62.100 0.124 0.000 1.018 35 T CB 1.457 70.368 68.868 0.070 0.000 1.002 35 T HN 0.642 nan 8.240 nan 0.000 0.532 36 R N 0.386 120.881 120.500 -0.007 0.000 2.103 36 R HA -0.170 4.170 4.340 -0.000 0.000 0.242 36 R C 1.855 178.148 176.300 -0.012 0.000 1.142 36 R CA 2.271 58.361 56.100 -0.016 0.000 0.960 36 R CB -0.728 29.554 30.300 -0.030 0.000 0.858 36 R HN 0.866 nan 8.270 nan 0.000 0.439 37 D N -0.375 120.021 120.400 -0.008 0.000 2.178 37 D HA -0.141 4.498 4.640 -0.000 0.000 0.201 37 D C 1.493 177.791 176.300 -0.004 0.000 0.980 37 D CA 1.337 55.334 54.000 -0.005 0.000 0.842 37 D CB 0.195 40.995 40.800 -0.001 0.000 0.948 37 D HN 0.408 nan 8.370 nan 0.000 0.472 38 E N -1.127 119.071 120.200 -0.004 0.000 2.170 38 E HA 0.054 4.404 4.350 -0.000 0.000 0.191 38 E C -0.072 176.507 176.600 -0.035 0.000 0.981 38 E CA 0.278 56.671 56.400 -0.012 0.000 0.830 38 E CB 0.594 30.290 29.700 -0.007 0.000 0.775 38 E HN 0.081 nan 8.360 nan 0.000 0.470 39 L N 0.968 122.161 121.223 -0.050 0.000 2.555 39 L HA 0.246 4.586 4.340 -0.000 0.000 0.264 39 L C -1.398 175.445 176.870 -0.045 0.000 0.972 39 L CA -0.326 54.465 54.840 -0.082 0.000 0.876 39 L CB 1.570 43.495 42.059 -0.223 0.000 1.216 39 L HN -0.160 nan 8.230 nan 0.000 0.415 40 N N 4.851 123.540 118.700 -0.019 0.000 2.415 40 N HA 0.211 4.951 4.740 -0.000 0.000 0.246 40 N C 0.711 176.229 175.510 0.013 0.000 1.078 40 N CA -0.400 52.650 53.050 -0.000 0.000 0.942 40 N CB 0.717 39.209 38.487 0.010 0.000 1.140 40 N HN 0.817 nan 8.380 nan 0.000 0.501 41 L N 3.642 124.875 121.223 0.016 0.000 2.456 41 L HA -0.109 4.231 4.340 -0.000 0.000 0.224 41 L C 1.729 178.621 176.870 0.037 0.000 1.148 41 L CA 0.596 55.459 54.840 0.038 0.000 0.825 41 L CB -0.111 41.980 42.059 0.053 0.000 0.937 41 L HN 0.692 nan 8.230 nan 0.000 0.450 42 L N -0.900 120.340 121.223 0.029 0.000 2.395 42 L HA -0.023 4.317 4.340 -0.000 0.000 0.218 42 L C 0.780 177.682 176.870 0.053 0.000 1.130 42 L CA 0.259 55.116 54.840 0.029 0.000 0.826 42 L CB -0.216 41.877 42.059 0.057 0.000 0.941 42 L HN 0.152 nan 8.230 nan 0.000 0.451 43 D N -0.342 120.093 120.400 0.059 0.000 2.411 43 D HA 0.013 4.653 4.640 -0.000 0.000 0.225 43 D C 1.139 177.499 176.300 0.100 0.000 1.156 43 D CA 0.126 54.168 54.000 0.070 0.000 0.874 43 D CB 1.453 42.287 40.800 0.057 0.000 1.034 43 D HN -0.116 nan 8.370 nan 0.000 0.502 44 S N 4.337 120.101 115.700 0.106 0.000 2.374 44 S HA -0.209 4.260 4.470 -0.000 0.000 0.227 44 S C 1.791 176.541 174.600 0.250 0.000 1.037 44 S CA 1.224 59.533 58.200 0.182 0.000 1.024 44 S CB 0.070 63.326 63.200 0.094 0.000 0.861 44 S HN 0.564 nan 8.310 nan 0.000 0.456 45 R N 0.665 121.241 120.500 0.126 0.000 2.081 45 R HA -0.027 4.313 4.340 -0.000 0.000 0.235 45 R C 2.672 179.067 176.300 0.159 0.000 1.131 45 R CA 1.376 57.544 56.100 0.113 0.000 0.960 45 R CB -0.653 29.680 30.300 0.055 0.000 0.856 45 R HN 0.512 nan 8.270 nan 0.000 0.436 46 A N 0.790 123.686 122.820 0.127 0.000 1.898 46 A HA -0.082 4.238 4.320 -0.000 0.000 0.216 46 A C 2.388 180.063 177.584 0.151 0.000 1.181 46 A CA 1.189 53.291 52.037 0.109 0.000 0.620 46 A CB -0.424 18.614 19.000 0.064 0.000 0.819 46 A HN 0.106 nan 8.150 nan 0.000 0.442 47 V N -0.150 119.870 119.914 0.178 0.000 2.343 47 V HA -0.259 3.861 4.120 -0.000 0.000 0.247 47 V C 2.371 178.641 176.094 0.294 0.000 1.051 47 V CA 2.026 64.457 62.300 0.218 0.000 1.036 47 V CB -1.104 30.833 31.823 0.190 0.000 0.654 47 V HN 0.656 nan 8.190 nan 0.000 0.451 48 H N -0.224 118.980 119.070 0.223 0.000 2.387 48 H HA -0.146 4.410 4.556 -0.000 0.000 0.299 48 H C 2.188 177.616 175.328 0.168 0.000 1.090 48 H CA 1.745 57.915 56.048 0.203 0.000 1.332 48 H CB -0.042 29.801 29.762 0.135 0.000 1.386 48 H HN 0.453 nan 8.280 nan 0.000 0.516 49 D N 0.454 120.996 120.400 0.236 0.000 2.144 49 D HA -0.132 4.508 4.640 -0.000 0.000 0.199 49 D C 2.003 178.360 176.300 0.096 0.000 0.984 49 D CA 0.520 54.602 54.000 0.136 0.000 0.834 49 D CB -0.589 40.275 40.800 0.107 0.000 0.955 49 D HN 0.258 nan 8.370 nan 0.000 0.465 50 F N 0.575 120.494 119.950 -0.051 0.000 2.075 50 F HA -0.180 4.347 4.527 -0.000 0.000 0.297 50 F C 1.993 177.633 175.800 -0.266 0.000 1.113 50 F CA 1.293 59.164 58.000 -0.215 0.000 1.218 50 F CB -0.548 38.241 39.000 -0.353 0.000 0.984 50 F HN -0.170 nan 8.300 nan 0.000 0.472 51 F N 0.729 120.535 119.950 -0.241 0.000 2.202 51 F HA -0.120 4.407 4.527 -0.000 0.000 0.301 51 F C 2.530 178.170 175.800 -0.267 0.000 1.082 51 F CA 1.260 59.054 58.000 -0.343 0.000 1.313 51 F CB -1.115 37.769 39.000 -0.193 0.000 1.024 51 F HN 0.110 nan 8.300 nan 0.000 0.495 52 A N -0.924 121.895 122.820 -0.002 0.000 2.167 52 A HA -0.055 4.264 4.320 -0.000 0.000 0.214 52 A C 2.053 179.583 177.584 -0.090 0.000 1.151 52 A CA 1.462 53.485 52.037 -0.023 0.000 0.735 52 A CB -0.684 18.333 19.000 0.028 0.000 0.802 52 A HN 0.358 nan 8.150 nan 0.000 0.467 53 S N -1.848 113.750 115.700 -0.171 0.000 2.559 53 S HA 0.142 4.611 4.470 -0.000 0.000 0.226 53 S C 0.771 175.216 174.600 -0.259 0.000 1.030 53 S CA 0.040 58.134 58.200 -0.176 0.000 0.956 53 S CB 0.129 63.255 63.200 -0.122 0.000 0.900 53 S HN 0.359 nan 8.310 nan 0.000 0.510 54 E N 1.633 121.569 120.200 -0.440 0.000 2.501 54 E HA 0.257 4.607 4.350 -0.000 0.000 0.201 54 E C -0.357 176.027 176.600 -0.360 0.000 1.016 54 E CA -0.222 55.882 56.400 -0.493 0.000 0.920 54 E CB 0.012 29.166 29.700 -0.910 0.000 1.023 54 E HN 0.475 nan 8.360 nan 0.000 0.474 55 R N 1.158 121.507 120.500 -0.252 0.000 3.205 55 R HA -0.156 4.184 4.340 -0.000 0.000 0.249 55 R C -0.182 176.044 176.300 -0.124 0.000 0.937 55 R CA 0.303 56.315 56.100 -0.146 0.000 0.641 55 R CB -1.618 28.616 30.300 -0.110 0.000 1.114 55 R HN 0.093 nan 8.270 nan 0.000 0.451 56 I N 0.927 121.425 120.570 -0.121 0.000 2.474 56 I HA 0.012 4.181 4.170 -0.000 0.000 0.287 56 I C 1.580 177.715 176.117 0.030 0.000 1.048 56 I CA -0.029 61.250 61.300 -0.035 0.000 1.383 56 I CB 0.970 38.971 38.000 0.001 0.000 1.412 56 I HN 0.203 nan 8.210 nan 0.000 0.531 57 D N 3.768 124.193 120.400 0.041 0.000 2.324 57 D HA 0.068 4.707 4.640 -0.000 0.000 0.212 57 D C 0.307 176.635 176.300 0.047 0.000 0.984 57 D CA 0.805 54.827 54.000 0.035 0.000 0.885 57 D CB 0.773 41.586 40.800 0.021 0.000 0.996 57 D HN 0.568 nan 8.370 nan 0.000 0.505 58 Q N 0.263 120.108 119.800 0.075 0.000 2.389 58 Q HA 0.548 4.888 4.340 -0.000 0.000 0.277 58 Q C -1.326 174.737 176.000 0.104 0.000 1.082 58 Q CA -0.615 55.211 55.803 0.039 0.000 0.810 58 Q CB 3.683 32.422 28.738 0.002 0.000 1.374 58 Q HN -0.203 nan 8.270 nan 0.000 0.422 59 V N 2.109 122.033 119.914 0.016 0.000 2.487 59 V HA 0.371 4.491 4.120 -0.000 0.000 0.298 59 V C -1.437 174.580 176.094 -0.128 0.000 1.028 59 V CA -0.718 61.630 62.300 0.081 0.000 0.860 59 V CB 1.028 32.944 31.823 0.156 0.000 0.991 59 V HN 0.648 nan 8.190 nan 0.000 0.427 60 Y N 4.559 124.807 120.300 -0.086 0.000 2.385 60 Y HA 0.439 4.988 4.550 -0.000 0.000 0.341 60 Y C 0.290 176.095 175.900 -0.158 0.000 0.965 60 Y CA -0.415 57.620 58.100 -0.109 0.000 1.180 60 Y CB 1.440 39.832 38.460 -0.112 0.000 1.139 60 Y HN 0.493 nan 8.280 nan 0.000 0.502 61 L N 3.938 125.171 121.223 0.017 0.000 2.399 61 L HA 0.363 4.703 4.340 -0.000 0.000 0.257 61 L C 0.692 177.565 176.870 0.006 0.000 1.236 61 L CA -0.017 54.836 54.840 0.022 0.000 1.144 61 L CB 0.065 42.206 42.059 0.136 0.000 1.379 61 L HN 0.855 nan 8.230 nan 0.000 0.414 62 A N 2.947 125.738 122.820 -0.049 0.000 2.387 62 A HA 0.502 4.822 4.320 -0.000 0.000 0.234 62 A C 0.940 178.488 177.584 -0.061 0.000 1.253 62 A CA 0.189 52.186 52.037 -0.066 0.000 0.894 62 A CB 0.082 19.035 19.000 -0.078 0.000 0.963 62 A HN 0.593 nan 8.150 nan 0.000 0.508 63 A N 0.276 123.071 122.820 -0.043 0.000 2.363 63 A HA 0.747 5.067 4.320 -0.000 0.000 0.270 63 A C 0.235 177.835 177.584 0.026 0.000 1.121 63 A CA 0.422 52.446 52.037 -0.022 0.000 0.800 63 A CB 0.200 19.191 19.000 -0.016 0.000 1.052 63 A HN 1.677 nan 8.150 nan 0.000 0.493 64 A N 1.854 124.691 122.820 0.029 0.000 2.597 64 A HA 0.644 4.964 4.320 -0.000 0.000 0.292 64 A C -0.964 176.656 177.584 0.061 0.000 1.057 64 A CA -0.755 51.332 52.037 0.084 0.000 0.674 64 A CB 0.895 19.978 19.000 0.139 0.000 1.278 64 A HN 0.862 nan 8.150 nan 0.000 0.416 65 K N 1.023 121.472 120.400 0.083 0.000 2.268 65 K HA 0.614 4.934 4.320 -0.000 0.000 0.276 65 K C -1.380 175.309 176.600 0.148 0.000 1.080 65 K CA -0.006 56.270 56.287 -0.019 0.000 0.910 65 K CB 0.479 32.866 32.500 -0.187 0.000 1.163 65 K HN 0.634 nan 8.250 nan 0.000 0.465 66 V N 2.929 122.932 119.914 0.149 0.000 2.789 66 V HA 0.903 5.022 4.120 -0.000 0.000 0.311 66 V C 0.270 176.502 176.094 0.230 0.000 1.073 66 V CA -0.464 61.933 62.300 0.161 0.000 0.921 66 V CB 1.860 33.711 31.823 0.046 0.000 1.009 66 V HN 0.882 nan 8.190 nan 0.000 0.426 67 G N 1.432 110.316 108.800 0.139 0.000 2.606 67 G HA2 0.707 4.667 3.960 -0.000 0.000 0.300 67 G HA3 0.707 4.667 3.960 -0.000 0.000 0.300 67 G C -0.379 174.507 174.900 -0.024 0.000 1.360 67 G CA 0.042 45.228 45.100 0.144 0.000 0.783 67 G HN 1.017 nan 8.290 nan 0.000 0.484 68 G N -1.200 107.602 108.800 0.003 0.000 2.606 68 G HA2 0.494 4.454 3.960 -0.000 0.000 0.262 68 G HA3 0.494 4.454 3.960 -0.000 0.000 0.262 68 G C 1.446 176.249 174.900 -0.161 0.000 1.394 68 G CA -0.028 45.007 45.100 -0.109 0.000 1.044 68 G HN 1.197 nan 8.290 nan 0.000 0.553 69 I N -1.821 118.659 120.570 -0.151 0.000 2.226 69 I HA -0.113 4.057 4.170 -0.000 0.000 0.245 69 I C 2.203 178.272 176.117 -0.081 0.000 1.100 69 I CA 1.135 62.362 61.300 -0.121 0.000 1.374 69 I CB -0.724 37.220 38.000 -0.093 0.000 1.057 69 I HN 0.141 nan 8.210 nan 0.000 0.413 70 V N 2.071 121.962 119.914 -0.038 0.000 2.295 70 V HA -0.242 3.878 4.120 -0.000 0.000 0.246 70 V C 3.178 179.286 176.094 0.024 0.000 1.049 70 V CA 2.143 64.438 62.300 -0.008 0.000 1.024 70 V CB -1.213 30.623 31.823 0.021 0.000 0.648 70 V HN 0.620 nan 8.190 nan 0.000 0.447 71 A N 0.056 122.927 122.820 0.086 0.000 1.877 71 A HA -0.233 4.086 4.320 -0.000 0.000 0.216 71 A C 2.126 179.817 177.584 0.177 0.000 1.186 71 A CA 1.976 54.188 52.037 0.293 0.000 0.620 71 A CB -0.718 18.504 19.000 0.371 0.000 0.822 71 A HN 0.603 nan 8.150 nan 0.000 0.443 72 N N 0.197 118.754 118.700 -0.239 0.000 2.166 72 N HA -0.127 4.613 4.740 -0.000 0.000 0.186 72 N C 1.229 176.664 175.510 -0.124 0.000 1.019 72 N CA 1.298 54.062 53.050 -0.477 0.000 0.856 72 N CB -0.297 37.852 38.487 -0.563 0.000 0.993 72 N HN 0.489 nan 8.380 nan 0.000 0.426 73 N N 0.059 118.710 118.700 -0.081 0.000 2.354 73 N HA -0.019 4.721 4.740 -0.000 0.000 0.179 73 N C 1.278 176.750 175.510 -0.064 0.000 1.021 73 N CA 0.878 53.896 53.050 -0.053 0.000 0.887 73 N CB 0.012 38.465 38.487 -0.056 0.000 0.974 73 N HN 0.213 nan 8.380 nan 0.000 0.437 74 T N -0.577 113.910 114.554 -0.112 0.000 2.976 74 T HA 0.025 4.375 4.350 -0.000 0.000 0.257 74 T C 0.198 174.626 174.700 -0.453 0.000 1.051 74 T CA 0.811 62.701 62.100 -0.351 0.000 1.141 74 T CB 0.004 68.546 68.868 -0.544 0.000 0.881 74 T HN 0.204 nan 8.240 nan 0.000 0.461 75 Y N 1.020 121.423 120.300 0.171 0.000 2.480 75 Y HA 0.306 4.856 4.550 -0.000 0.000 0.356 75 Y C -1.852 174.230 175.900 0.304 0.000 0.922 75 Y CA -2.894 55.325 58.100 0.199 0.000 1.146 75 Y CB 0.671 39.242 38.460 0.185 0.000 1.185 75 Y HN 0.099 nan 8.280 nan 0.000 0.624 76 P HA -0.220 nan 4.420 nan 0.000 0.216 76 P C 1.478 178.955 177.300 0.295 0.000 1.153 76 P CA 1.890 65.163 63.100 0.289 0.000 0.848 76 P CB 0.419 32.207 31.700 0.148 0.000 0.787 77 A N 0.391 123.341 122.820 0.218 0.000 1.933 77 A HA -0.196 4.124 4.320 -0.000 0.000 0.218 77 A C 1.952 179.657 177.584 0.201 0.000 1.175 77 A CA 2.096 54.242 52.037 0.182 0.000 0.628 77 A CB -1.387 17.681 19.000 0.114 0.000 0.814 77 A HN 0.080 nan 8.150 nan 0.000 0.444 78 D N -0.737 119.766 120.400 0.172 0.000 2.123 78 D HA -0.128 4.512 4.640 -0.000 0.000 0.196 78 D C 1.483 177.780 176.300 -0.006 0.000 0.992 78 D CA 1.228 55.248 54.000 0.034 0.000 0.833 78 D CB -0.426 40.286 40.800 -0.146 0.000 0.954 78 D HN 0.498 nan 8.370 nan 0.000 0.455 79 F N 0.291 120.342 119.950 0.169 0.000 2.186 79 F HA 0.034 4.561 4.527 -0.000 0.000 0.299 79 F C 2.300 178.227 175.800 0.211 0.000 1.090 79 F CA 0.388 58.503 58.000 0.192 0.000 1.307 79 F CB -0.237 38.874 39.000 0.186 0.000 1.019 79 F HN -0.064 nan 8.300 nan 0.000 0.489 80 I N -1.345 119.428 120.570 0.338 0.000 2.235 80 I HA -0.298 3.871 4.170 -0.000 0.000 0.241 80 I C 2.470 178.687 176.117 0.166 0.000 1.085 80 I CA 1.245 62.682 61.300 0.228 0.000 1.378 80 I CB -0.289 37.822 38.000 0.186 0.000 1.076 80 I HN 0.146 nan 8.210 nan 0.000 0.415 81 Y N 1.598 121.949 120.300 0.085 0.000 2.145 81 Y HA -0.302 4.247 4.550 -0.000 0.000 0.286 81 Y C 2.566 178.489 175.900 0.038 0.000 1.145 81 Y CA 2.004 60.134 58.100 0.050 0.000 1.148 81 Y CB -0.370 38.111 38.460 0.034 0.000 0.981 81 Y HN 0.269 nan 8.280 nan 0.000 0.507 82 Q N -0.214 119.608 119.800 0.036 0.000 2.119 82 Q HA -0.177 4.163 4.340 -0.000 0.000 0.201 82 Q C 1.951 177.896 176.000 -0.092 0.000 0.972 82 Q CA 1.347 57.109 55.803 -0.069 0.000 0.847 82 Q CB -0.181 28.558 28.738 0.001 0.000 0.903 82 Q HN 0.540 nan 8.270 nan 0.000 0.433 83 N N 0.392 119.095 118.700 0.005 0.000 2.188 83 N HA -0.079 4.661 4.740 -0.000 0.000 0.184 83 N C 1.773 177.264 175.510 -0.032 0.000 1.018 83 N CA 1.058 54.133 53.050 0.042 0.000 0.858 83 N CB -0.094 38.482 38.487 0.149 0.000 0.989 83 N HN 0.280 nan 8.380 nan 0.000 0.426 84 M N 0.130 119.681 119.600 -0.082 0.000 2.065 84 M HA -0.140 4.339 4.480 -0.000 0.000 0.259 84 M C 1.981 178.177 176.300 -0.173 0.000 1.069 84 M CA 1.478 56.705 55.300 -0.122 0.000 1.110 84 M CB -0.183 32.346 32.600 -0.118 0.000 1.328 84 M HN 0.066 nan 8.290 nan 0.000 0.405 85 M N -0.160 119.259 119.600 -0.302 0.000 2.132 85 M HA -0.087 4.393 4.480 -0.000 0.000 0.263 85 M C 2.204 178.427 176.300 -0.127 0.000 1.065 85 M CA 1.676 56.813 55.300 -0.273 0.000 1.122 85 M CB -1.039 31.278 32.600 -0.472 0.000 1.365 85 M HN 0.297 nan 8.290 nan 0.000 0.411 86 I N 0.674 121.187 120.570 -0.095 0.000 2.163 86 I HA -0.333 3.836 4.170 -0.000 0.000 0.243 86 I C 2.543 178.651 176.117 -0.016 0.000 1.085 86 I CA 1.720 63.007 61.300 -0.022 0.000 1.347 86 I CB -0.519 37.486 38.000 0.009 0.000 1.044 86 I HN 0.414 nan 8.210 nan 0.000 0.408 87 E N 0.558 120.733 120.200 -0.042 0.000 2.107 87 E HA -0.154 4.196 4.350 -0.000 0.000 0.191 87 E C 2.125 178.651 176.600 -0.123 0.000 0.982 87 E CA 1.547 57.889 56.400 -0.097 0.000 0.809 87 E CB -0.305 29.284 29.700 -0.186 0.000 0.756 87 E HN 0.313 nan 8.360 nan 0.000 0.459 88 S N 1.324 116.970 115.700 -0.090 0.000 2.368 88 S HA -0.097 4.372 4.470 -0.000 0.000 0.224 88 S C 1.738 176.334 174.600 -0.006 0.000 1.029 88 S CA 1.163 59.336 58.200 -0.046 0.000 0.988 88 S CB -0.277 62.901 63.200 -0.038 0.000 0.838 88 S HN 0.310 nan 8.310 nan 0.000 0.462 89 N N 1.631 120.330 118.700 -0.002 0.000 2.084 89 N HA 0.024 4.764 4.740 -0.000 0.000 0.190 89 N C 1.687 177.176 175.510 -0.035 0.000 1.030 89 N CA 1.096 54.175 53.050 0.048 0.000 0.849 89 N CB -0.497 38.030 38.487 0.066 0.000 1.012 89 N HN 0.367 nan 8.380 nan 0.000 0.423 90 I N 0.859 121.405 120.570 -0.040 0.000 2.202 90 I HA -0.197 3.973 4.170 -0.000 0.000 0.242 90 I C 1.995 177.907 176.117 -0.341 0.000 1.091 90 I CA 0.875 62.125 61.300 -0.083 0.000 1.368 90 I CB -0.189 37.856 38.000 0.076 0.000 1.058 90 I HN 0.037 nan 8.210 nan 0.000 0.410 91 I N -0.039 120.341 120.570 -0.317 0.000 2.226 91 I HA -0.336 3.834 4.170 -0.000 0.000 0.245 91 I C 2.644 178.455 176.117 -0.510 0.000 1.100 91 I CA 1.609 62.607 61.300 -0.503 0.000 1.374 91 I CB -0.560 37.149 38.000 -0.485 0.000 1.057 91 I HN 0.284 nan 8.210 nan 0.000 0.413 92 H N 0.894 119.755 119.070 -0.348 0.000 2.357 92 H HA -0.084 4.471 4.556 -0.000 0.000 0.301 92 H C 2.186 177.402 175.328 -0.188 0.000 1.082 92 H CA 1.693 57.665 56.048 -0.127 0.000 1.342 92 H CB 0.124 29.957 29.762 0.120 0.000 1.389 92 H HN 0.291 nan 8.280 nan 0.000 0.511 93 A N 0.548 123.116 122.820 -0.419 0.000 1.968 93 A HA 0.055 4.375 4.320 -0.000 0.000 0.217 93 A C 2.528 179.609 177.584 -0.839 0.000 1.169 93 A CA 1.160 52.734 52.037 -0.772 0.000 0.638 93 A CB -1.078 17.299 19.000 -1.039 0.000 0.812 93 A HN 0.590 nan 8.150 nan 0.000 0.446 94 A N -0.523 121.664 122.820 -1.054 0.000 1.877 94 A HA -0.205 4.115 4.320 -0.000 0.000 0.216 94 A C 2.047 179.421 177.584 -0.351 0.000 1.186 94 A CA 2.169 53.702 52.037 -0.840 0.000 0.620 94 A CB -0.904 17.666 19.000 -0.717 0.000 0.822 94 A HN 0.767 nan 8.150 nan 0.000 0.443 95 H N -0.566 118.302 119.070 -0.337 0.000 2.357 95 H HA -0.114 4.441 4.556 -0.000 0.000 0.301 95 H C 2.107 177.286 175.328 -0.250 0.000 1.082 95 H CA 2.027 57.953 56.048 -0.203 0.000 1.342 95 H CB -0.256 29.396 29.762 -0.184 0.000 1.389 95 H HN 0.585 nan 8.280 nan 0.000 0.511 96 Q N -0.187 119.366 119.800 -0.413 0.000 2.226 96 Q HA -0.103 4.237 4.340 -0.000 0.000 0.204 96 Q C 0.668 176.507 176.000 -0.270 0.000 0.975 96 Q CA 1.331 56.925 55.803 -0.348 0.000 0.866 96 Q CB 0.149 28.803 28.738 -0.140 0.000 0.915 96 Q HN 0.542 nan 8.270 nan 0.000 0.440 97 N N 0.698 119.257 118.700 -0.235 0.000 2.279 97 N HA 0.009 4.749 4.740 -0.000 0.000 0.226 97 N C -0.871 174.557 175.510 -0.136 0.000 1.126 97 N CA 0.218 53.184 53.050 -0.139 0.000 0.846 97 N CB 0.769 39.229 38.487 -0.045 0.000 1.050 97 N HN 0.180 nan 8.380 nan 0.000 0.502 98 D N 0.400 120.674 120.400 -0.210 0.000 2.870 98 D HA -0.128 4.512 4.640 -0.000 0.000 0.228 98 D C -0.518 175.740 176.300 -0.070 0.000 1.147 98 D CA 0.475 54.382 54.000 -0.155 0.000 0.757 98 D CB -1.227 39.499 40.800 -0.122 0.000 1.091 98 D HN 0.018 nan 8.370 nan 0.000 0.429 99 V N 1.443 121.330 119.914 -0.046 0.000 2.405 99 V HA 0.088 4.208 4.120 -0.000 0.000 0.264 99 V C 1.477 177.635 176.094 0.106 0.000 1.048 99 V CA 0.003 62.319 62.300 0.027 0.000 0.966 99 V CB 1.405 33.251 31.823 0.038 0.000 1.015 99 V HN 0.103 nan 8.190 nan 0.000 0.477 100 N N 3.957 122.698 118.700 0.068 0.000 2.405 100 N HA 0.055 4.795 4.740 -0.000 0.000 0.175 100 N C 0.461 176.044 175.510 0.121 0.000 1.051 100 N CA 0.697 53.781 53.050 0.056 0.000 0.899 100 N CB 0.355 38.815 38.487 -0.044 0.000 1.000 100 N HN 0.621 nan 8.380 nan 0.000 0.451 101 K N 0.479 120.935 120.400 0.093 0.000 2.274 101 K HA 0.431 4.750 4.320 -0.000 0.000 0.262 101 K C -1.452 175.129 176.600 -0.032 0.000 0.961 101 K CA -0.628 55.670 56.287 0.019 0.000 0.833 101 K CB 2.392 34.850 32.500 -0.070 0.000 1.102 101 K HN 0.004 nan 8.250 nan 0.000 0.436 102 L N 3.289 124.465 121.223 -0.078 0.000 2.466 102 L HA 0.516 4.855 4.340 -0.000 0.000 0.258 102 L C -2.097 174.637 176.870 -0.226 0.000 0.973 102 L CA -1.089 53.598 54.840 -0.256 0.000 0.826 102 L CB 1.800 43.500 42.059 -0.598 0.000 1.372 102 L HN 0.528 nan 8.230 nan 0.000 0.409 103 L N 3.734 124.797 121.223 -0.266 0.000 2.343 103 L HA 0.516 4.856 4.340 -0.000 0.000 0.278 103 L C -1.444 175.419 176.870 -0.011 0.000 0.996 103 L CA -0.116 54.623 54.840 -0.169 0.000 0.831 103 L CB 1.393 43.278 42.059 -0.289 0.000 1.232 103 L HN 0.522 nan 8.230 nan 0.000 0.413 104 F N 6.132 126.026 119.950 -0.093 0.000 2.411 104 F HA 0.561 5.088 4.527 -0.000 0.000 0.355 104 F C -1.015 174.771 175.800 -0.023 0.000 1.117 104 F CA -0.711 57.251 58.000 -0.063 0.000 1.139 104 F CB 0.684 39.653 39.000 -0.051 0.000 1.120 104 F HN 0.341 nan 8.300 nan 0.000 0.493 105 L N 7.321 128.242 121.223 -0.503 0.000 2.262 105 L HA 0.527 4.867 4.340 -0.000 0.000 0.288 105 L C 0.719 177.128 176.870 -0.768 0.000 1.035 105 L CA 0.075 54.643 54.840 -0.454 0.000 0.820 105 L CB 0.834 42.770 42.059 -0.204 0.000 1.204 105 L HN 0.814 nan 8.230 nan 0.000 0.424 106 G N 0.997 109.387 108.800 -0.683 0.000 3.227 106 G HA2 0.624 4.583 3.960 -0.000 0.000 0.171 106 G HA3 0.624 4.583 3.960 -0.000 0.000 0.171 106 G C -0.730 174.023 174.900 -0.245 0.000 1.463 106 G CA -0.154 44.580 45.100 -0.609 0.000 1.016 106 G HN 0.477 nan 8.290 nan 0.000 0.594 107 S N -2.174 113.427 115.700 -0.165 0.000 2.550 107 S HA 0.420 4.890 4.470 -0.000 0.000 0.270 107 S C 0.786 175.364 174.600 -0.036 0.000 1.145 107 S CA 0.452 58.630 58.200 -0.038 0.000 0.852 107 S CB 1.457 64.689 63.200 0.053 0.000 1.119 107 S HN 1.095 nan 8.310 nan 0.000 0.465 108 S N 0.933 116.664 115.700 0.051 0.000 2.603 108 S HA 0.010 4.480 4.470 -0.000 0.000 0.220 108 S C 1.483 176.146 174.600 0.105 0.000 0.967 108 S CA 0.457 58.731 58.200 0.122 0.000 0.920 108 S CB -1.004 62.306 63.200 0.183 0.000 0.773 108 S HN 0.639 nan 8.310 nan 0.000 0.529 109 C N 2.332 121.672 119.300 0.066 0.000 2.466 109 C HA 0.147 4.607 4.460 -0.000 0.000 0.283 109 C C 2.430 177.400 174.990 -0.032 0.000 1.472 109 C CA 0.029 59.087 59.018 0.067 0.000 1.765 109 C CB -1.944 25.893 27.740 0.162 0.000 1.724 109 C HN 0.866 nan 8.230 nan 0.000 0.560 110 I N -2.308 118.157 120.570 -0.175 0.000 2.454 110 I HA -0.096 4.074 4.170 -0.000 0.000 0.254 110 I C 0.637 176.582 176.117 -0.286 0.000 1.156 110 I CA 1.202 62.315 61.300 -0.310 0.000 1.433 110 I CB -0.557 37.143 38.000 -0.500 0.000 1.082 110 I HN 0.153 nan 8.210 nan 0.000 0.432 111 Y N 2.271 122.565 120.300 -0.010 0.000 2.301 111 Y HA 0.453 5.003 4.550 -0.000 0.000 0.328 111 Y C -2.012 173.891 175.900 0.004 0.000 1.242 111 Y CA -2.924 55.177 58.100 0.002 0.000 1.323 111 Y CB -0.357 38.110 38.460 0.012 0.000 1.266 111 Y HN -0.111 nan 8.280 nan 0.000 0.527 112 P HA -0.020 nan 4.420 nan 0.000 0.267 112 P C 0.572 177.924 177.300 0.087 0.000 1.200 112 P CA -0.093 63.069 63.100 0.103 0.000 0.772 112 P CB 0.729 32.481 31.700 0.087 0.000 0.855 113 K N 2.377 122.811 120.400 0.056 0.000 2.063 113 K HA -0.109 4.211 4.320 -0.000 0.000 0.208 113 K C 0.686 177.305 176.600 0.032 0.000 1.048 113 K CA 1.440 57.752 56.287 0.041 0.000 0.928 113 K CB -0.262 32.255 32.500 0.028 0.000 0.713 113 K HN 0.408 nan 8.250 nan 0.000 0.442 114 L N 1.489 122.729 121.223 0.028 0.000 3.073 114 L HA 0.300 4.640 4.340 -0.000 0.000 0.242 114 L C -0.012 176.866 176.870 0.014 0.000 1.317 114 L CA -0.816 54.034 54.840 0.017 0.000 1.081 114 L CB 0.649 42.716 42.059 0.013 0.000 1.456 114 L HN 0.129 nan 8.230 nan 0.000 0.525 115 A N 0.456 123.286 122.820 0.017 0.000 2.406 115 A HA 0.231 4.551 4.320 -0.000 0.000 0.243 115 A C 0.415 177.985 177.584 -0.024 0.000 1.082 115 A CA -0.117 51.921 52.037 0.001 0.000 0.786 115 A CB 0.285 19.279 19.000 -0.011 0.000 1.029 115 A HN 0.361 nan 8.150 nan 0.000 0.495 116 K N 1.433 121.815 120.400 -0.031 0.000 2.401 116 K HA 0.163 4.483 4.320 -0.000 0.000 0.278 116 K C -0.330 176.230 176.600 -0.066 0.000 1.018 116 K CA 0.057 56.321 56.287 -0.040 0.000 0.981 116 K CB 0.332 32.813 32.500 -0.033 0.000 0.933 116 K HN 0.607 nan 8.250 nan 0.000 0.477 117 Q N 2.719 122.486 119.800 -0.055 0.000 2.306 117 Q HA 0.376 4.716 4.340 -0.000 0.000 0.265 117 Q C -2.066 173.901 176.000 -0.054 0.000 1.022 117 Q CA -2.071 53.693 55.803 -0.066 0.000 0.853 117 Q CB 1.039 29.747 28.738 -0.051 0.000 1.327 117 Q HN 0.519 nan 8.270 nan 0.000 0.449 118 P HA 0.179 nan 4.420 nan 0.000 0.272 118 P C -0.630 176.591 177.300 -0.130 0.000 1.230 118 P CA -0.129 62.918 63.100 -0.089 0.000 0.788 118 P CB 0.684 32.341 31.700 -0.073 0.000 0.949 119 M N 1.401 120.880 119.600 -0.202 0.000 2.135 119 M HA 0.362 4.841 4.480 -0.000 0.000 0.345 119 M C 0.630 176.734 176.300 -0.327 0.000 1.340 119 M CA -0.394 54.707 55.300 -0.332 0.000 1.162 119 M CB 0.780 33.029 32.600 -0.584 0.000 1.570 119 M HN 0.403 nan 8.290 nan 0.000 0.454 120 A N 2.833 125.528 122.820 -0.208 0.000 2.346 120 A HA 0.211 4.531 4.320 -0.000 0.000 0.252 120 A C 0.851 178.383 177.584 -0.086 0.000 1.089 120 A CA -0.396 51.563 52.037 -0.131 0.000 0.797 120 A CB 0.429 19.381 19.000 -0.079 0.000 1.047 120 A HN 0.854 nan 8.150 nan 0.000 0.494 121 E N 0.392 120.584 120.200 -0.013 0.000 2.160 121 E HA -0.153 4.197 4.350 -0.000 0.000 0.195 121 E C 2.069 178.807 176.600 0.230 0.000 0.991 121 E CA 1.846 58.315 56.400 0.115 0.000 0.810 121 E CB -0.205 29.309 29.700 -0.310 0.000 0.742 121 E HN 0.765 nan 8.360 nan 0.000 0.466 122 S N 0.495 116.249 115.700 0.090 0.000 2.547 122 S HA -0.073 4.397 4.470 -0.000 0.000 0.235 122 S C 1.365 176.043 174.600 0.130 0.000 0.980 122 S CA 0.426 58.685 58.200 0.099 0.000 0.941 122 S CB -0.037 63.182 63.200 0.031 0.000 0.763 122 S HN 0.093 nan 8.310 nan 0.000 0.532 123 E N 0.833 121.127 120.200 0.155 0.000 2.418 123 E HA 0.129 4.479 4.350 -0.000 0.000 0.197 123 E C 0.555 177.340 176.600 0.308 0.000 1.026 123 E CA -0.077 56.422 56.400 0.165 0.000 0.862 123 E CB -0.430 29.284 29.700 0.024 0.000 0.799 123 E HN 0.526 nan 8.360 nan 0.000 0.518 124 L N 1.035 122.501 121.223 0.405 0.000 2.559 124 L HA -0.110 4.229 4.340 -0.000 0.000 0.274 124 L C 0.736 177.669 176.870 0.105 0.000 1.205 124 L CA 0.681 55.639 54.840 0.197 0.000 0.907 124 L CB -0.086 42.032 42.059 0.099 0.000 1.153 124 L HN 0.199 nan 8.230 nan 0.000 0.490 125 L N 2.935 124.190 121.223 0.054 0.000 4.759 125 L HA -0.285 4.055 4.340 -0.000 0.000 0.419 125 L C 1.088 177.986 176.870 0.047 0.000 1.093 125 L CA 0.670 55.531 54.840 0.035 0.000 1.037 125 L CB -1.252 40.818 42.059 0.019 0.000 2.095 125 L HN 0.751 nan 8.230 nan 0.000 0.739 126 Q N -0.006 119.834 119.800 0.068 0.000 2.444 126 Q HA 0.312 4.652 4.340 -0.000 0.000 0.206 126 Q C 1.104 177.129 176.000 0.042 0.000 0.948 126 Q CA 1.121 56.956 55.803 0.053 0.000 0.946 126 Q CB 1.060 29.833 28.738 0.058 0.000 1.027 126 Q HN 0.653 nan 8.270 nan 0.000 0.513 127 G N -0.622 108.204 108.800 0.042 0.000 2.451 127 G HA2 0.161 4.121 3.960 -0.000 0.000 0.292 127 G HA3 0.161 4.121 3.960 -0.000 0.000 0.292 127 G C -1.101 173.818 174.900 0.032 0.000 1.427 127 G CA -0.811 44.309 45.100 0.033 0.000 0.792 127 G HN -0.151 nan 8.290 nan 0.000 0.498 128 T N 0.936 115.505 114.554 0.025 0.000 2.946 128 T HA 0.282 4.632 4.350 -0.000 0.000 0.311 128 T C 0.906 175.622 174.700 0.027 0.000 1.063 128 T CA 0.383 62.496 62.100 0.022 0.000 1.139 128 T CB 0.076 68.955 68.868 0.018 0.000 0.994 128 T HN 0.389 nan 8.240 nan 0.000 0.547 129 L N 2.109 123.345 121.223 0.023 0.000 2.439 129 L HA 0.348 4.687 4.340 -0.000 0.000 0.261 129 L C 0.855 177.740 176.870 0.025 0.000 1.153 129 L CA -0.841 54.014 54.840 0.025 0.000 0.808 129 L CB 0.401 42.471 42.059 0.017 0.000 1.126 129 L HN 0.564 nan 8.230 nan 0.000 0.460 130 E N 3.535 123.752 120.200 0.028 0.000 2.417 130 E HA 0.017 4.367 4.350 -0.000 0.000 0.261 130 E C -1.915 174.694 176.600 0.016 0.000 1.000 130 E CA -1.351 55.061 56.400 0.021 0.000 0.919 130 E CB 0.794 30.508 29.700 0.023 0.000 0.955 130 E HN 0.180 nan 8.360 nan 0.000 0.455 131 P HA -0.128 nan 4.420 nan 0.000 0.218 131 P C 0.940 178.240 177.300 -0.001 0.000 1.149 131 P CA 1.120 64.224 63.100 0.007 0.000 0.817 131 P CB 0.152 31.854 31.700 0.004 0.000 0.785 132 T N 1.145 115.691 114.554 -0.013 0.000 2.665 132 T HA -0.149 4.200 4.350 -0.000 0.000 0.268 132 T C 1.432 176.103 174.700 -0.047 0.000 1.035 132 T CA 2.120 64.198 62.100 -0.037 0.000 1.151 132 T CB -0.814 68.025 68.868 -0.048 0.000 0.862 132 T HN 0.327 nan 8.240 nan 0.000 0.438 133 N N 0.835 119.525 118.700 -0.017 0.000 2.280 133 N HA 0.055 4.795 4.740 -0.000 0.000 0.192 133 N C 1.250 176.806 175.510 0.076 0.000 1.109 133 N CA 0.312 53.374 53.050 0.020 0.000 0.855 133 N CB -0.266 38.261 38.487 0.066 0.000 0.974 133 N HN 0.502 nan 8.380 nan 0.000 0.482 134 E N 1.114 121.342 120.200 0.047 0.000 2.070 134 E HA -0.149 4.200 4.350 -0.000 0.000 0.197 134 E C -0.846 175.795 176.600 0.069 0.000 1.004 134 E CA 1.474 57.903 56.400 0.048 0.000 0.805 134 E CB -0.605 29.115 29.700 0.033 0.000 0.744 134 E HN 0.310 nan 8.360 nan 0.000 0.451 135 P HA -0.163 nan 4.420 nan 0.000 0.214 135 P C 1.054 178.463 177.300 0.181 0.000 1.162 135 P CA 1.292 64.474 63.100 0.135 0.000 0.879 135 P CB -0.330 31.470 31.700 0.167 0.000 0.786 136 Y N 1.050 121.401 120.300 0.085 0.000 2.114 136 Y HA -0.260 4.290 4.550 -0.000 0.000 0.282 136 Y C 2.355 178.293 175.900 0.064 0.000 1.165 136 Y CA 1.771 59.934 58.100 0.106 0.000 1.148 136 Y CB -1.233 37.245 38.460 0.030 0.000 0.972 136 Y HN -0.124 nan 8.280 nan 0.000 0.504 137 A N 0.562 123.353 122.820 -0.048 0.000 1.908 137 A HA -0.183 4.137 4.320 -0.000 0.000 0.218 137 A C 2.226 179.732 177.584 -0.131 0.000 1.181 137 A CA 1.959 53.904 52.037 -0.153 0.000 0.627 137 A CB -0.989 17.983 19.000 -0.047 0.000 0.818 137 A HN 0.518 nan 8.150 nan 0.000 0.445 138 I N -0.106 120.433 120.570 -0.052 0.000 2.226 138 I HA -0.247 3.923 4.170 -0.000 0.000 0.245 138 I C 2.935 179.023 176.117 -0.049 0.000 1.100 138 I CA 1.459 62.736 61.300 -0.038 0.000 1.374 138 I CB -1.577 36.423 38.000 -0.000 0.000 1.057 138 I HN 0.380 nan 8.210 nan 0.000 0.413 139 A N 0.859 123.655 122.820 -0.041 0.000 1.902 139 A HA -0.193 4.127 4.320 -0.000 0.000 0.217 139 A C 2.381 179.926 177.584 -0.065 0.000 1.181 139 A CA 1.207 53.222 52.037 -0.037 0.000 0.623 139 A CB -0.395 18.615 19.000 0.015 0.000 0.818 139 A HN 0.236 nan 8.150 nan 0.000 0.443 140 R N -0.201 120.209 120.500 -0.149 0.000 2.073 140 R HA -0.057 4.283 4.340 -0.000 0.000 0.234 140 R C 2.018 178.324 176.300 0.009 0.000 1.134 140 R CA 1.514 57.581 56.100 -0.056 0.000 0.952 140 R CB -1.048 29.084 30.300 -0.280 0.000 0.850 140 R HN 0.659 nan 8.270 nan 0.000 0.433 141 I N 0.802 121.319 120.570 -0.088 0.000 2.226 141 I HA -0.260 3.910 4.170 -0.000 0.000 0.245 141 I C 2.485 178.556 176.117 -0.076 0.000 1.100 141 I CA 1.364 62.607 61.300 -0.095 0.000 1.374 141 I CB -0.454 37.482 38.000 -0.107 0.000 1.057 141 I HN 0.101 nan 8.210 nan 0.000 0.413 142 A N 0.906 123.681 122.820 -0.075 0.000 1.940 142 A HA -0.145 4.175 4.320 -0.000 0.000 0.219 142 A C 2.432 179.921 177.584 -0.159 0.000 1.176 142 A CA 1.910 53.897 52.037 -0.084 0.000 0.631 142 A CB -1.378 17.584 19.000 -0.063 0.000 0.814 142 A HN 0.475 nan 8.150 nan 0.000 0.446 143 G N 0.134 108.775 108.800 -0.266 0.000 2.418 143 G HA2 -0.192 3.768 3.960 -0.000 0.000 0.217 143 G HA3 -0.192 3.768 3.960 -0.000 0.000 0.217 143 G C 1.516 176.046 174.900 -0.615 0.000 1.158 143 G CA 1.109 45.777 45.100 -0.720 0.000 0.771 143 G HN 0.493 nan 8.290 nan 0.000 0.545 144 I N 0.478 120.909 120.570 -0.231 0.000 2.163 144 I HA -0.167 4.003 4.170 -0.000 0.000 0.243 144 I C 2.610 178.720 176.117 -0.010 0.000 1.085 144 I CA 1.133 62.426 61.300 -0.012 0.000 1.347 144 I CB -0.094 37.928 38.000 0.037 0.000 1.044 144 I HN 0.017 nan 8.210 nan 0.000 0.408 145 K N 0.636 121.015 120.400 -0.034 0.000 2.217 145 K HA -0.006 4.314 4.320 -0.000 0.000 0.202 145 K C 2.082 178.699 176.600 0.028 0.000 1.051 145 K CA 0.980 57.270 56.287 0.006 0.000 0.952 145 K CB -0.359 32.137 32.500 -0.007 0.000 0.736 145 K HN 0.354 nan 8.250 nan 0.000 0.453 146 L N 0.328 121.548 121.223 -0.004 0.000 2.017 146 L HA -0.234 4.106 4.340 -0.000 0.000 0.208 146 L C 2.603 179.594 176.870 0.201 0.000 1.073 146 L CA 1.138 56.036 54.840 0.097 0.000 0.745 146 L CB -0.533 41.523 42.059 -0.005 0.000 0.894 146 L HN 0.134 nan 8.230 nan 0.000 0.432 147 C N -0.088 119.261 119.300 0.082 0.000 2.413 147 C HA -0.181 4.279 4.460 -0.000 0.000 0.276 147 C C 2.646 177.775 174.990 0.232 0.000 1.236 147 C CA 0.909 60.050 59.018 0.205 0.000 1.735 147 C CB -0.853 26.975 27.740 0.147 0.000 2.031 147 C HN 0.519 nan 8.230 nan 0.000 0.474 148 E N 0.516 120.819 120.200 0.172 0.000 2.106 148 E HA -0.144 4.206 4.350 -0.000 0.000 0.192 148 E C 2.274 178.938 176.600 0.106 0.000 0.984 148 E CA 1.403 57.898 56.400 0.158 0.000 0.806 148 E CB -0.150 29.630 29.700 0.133 0.000 0.750 148 E HN 0.572 nan 8.360 nan 0.000 0.458 149 S N 0.113 115.868 115.700 0.090 0.000 2.387 149 S HA -0.106 4.364 4.470 -0.000 0.000 0.226 149 S C 1.654 176.218 174.600 -0.060 0.000 1.026 149 S CA 0.759 58.957 58.200 -0.004 0.000 0.972 149 S CB -0.223 62.962 63.200 -0.026 0.000 0.814 149 S HN 0.291 nan 8.310 nan 0.000 0.477 150 Y N 2.697 122.999 120.300 0.004 0.000 2.242 150 Y HA -0.054 4.495 4.550 -0.000 0.000 0.291 150 Y C 2.361 178.200 175.900 -0.102 0.000 1.137 150 Y CA 0.798 58.894 58.100 -0.007 0.000 1.181 150 Y CB -0.456 38.011 38.460 0.011 0.000 0.989 150 Y HN 0.209 nan 8.280 nan 0.000 0.527 151 N N 0.145 118.870 118.700 0.043 0.000 2.069 151 N HA -0.156 4.584 4.740 -0.000 0.000 0.191 151 N C 1.830 177.342 175.510 0.004 0.000 1.031 151 N CA 1.503 54.551 53.050 -0.004 0.000 0.852 151 N CB -0.386 38.157 38.487 0.095 0.000 1.018 151 N HN 0.366 nan 8.380 nan 0.000 0.423 152 R N 0.503 120.997 120.500 -0.010 0.000 2.073 152 R HA -0.014 4.326 4.340 -0.000 0.000 0.229 152 R C 2.243 178.465 176.300 -0.129 0.000 1.120 152 R CA 0.931 57.006 56.100 -0.043 0.000 0.967 152 R CB -0.192 30.085 30.300 -0.037 0.000 0.862 152 R HN 0.360 nan 8.270 nan 0.000 0.436 153 Q N -0.501 119.146 119.800 -0.257 0.000 2.137 153 Q HA -0.108 4.231 4.340 -0.000 0.000 0.198 153 Q C 0.664 176.358 176.000 -0.510 0.000 0.960 153 Q CA 1.320 56.832 55.803 -0.486 0.000 0.847 153 Q CB 0.324 28.554 28.738 -0.847 0.000 0.915 153 Q HN 0.373 nan 8.270 nan 0.000 0.448 154 Y N -1.693 118.517 120.300 -0.151 0.000 2.445 154 Y HA 0.359 4.909 4.550 -0.000 0.000 0.247 154 Y C 1.112 176.974 175.900 -0.064 0.000 1.129 154 Y CA 0.214 58.255 58.100 -0.098 0.000 1.251 154 Y CB 1.197 39.576 38.460 -0.134 0.000 1.176 154 Y HN 0.203 nan 8.280 nan 0.000 0.522 155 G N 1.101 109.925 108.800 0.040 0.000 2.176 155 G HA2 -0.259 3.701 3.960 -0.000 0.000 0.252 155 G HA3 -0.259 3.701 3.960 -0.000 0.000 0.252 155 G C 0.337 175.191 174.900 -0.075 0.000 1.024 155 G CA -0.258 44.845 45.100 0.006 0.000 0.755 155 G HN 0.061 nan 8.290 nan 0.000 0.507 156 R N -0.058 120.348 120.500 -0.157 0.000 2.726 156 R HA 0.404 4.743 4.340 -0.000 0.000 0.272 156 R C -0.179 175.891 176.300 -0.382 0.000 1.097 156 R CA -0.386 55.470 56.100 -0.406 0.000 1.198 156 R CB 0.307 30.017 30.300 -0.983 0.000 1.114 156 R HN 0.233 nan 8.270 nan 0.000 0.550 157 D N 0.862 121.014 120.400 -0.413 0.000 2.634 157 D HA 0.120 4.760 4.640 -0.000 0.000 0.318 157 D C -1.163 175.080 176.300 -0.096 0.000 1.226 157 D CA -0.295 53.510 54.000 -0.326 0.000 0.899 157 D CB -0.197 40.345 40.800 -0.430 0.000 1.025 157 D HN 0.191 nan 8.370 nan 0.000 0.501 158 Y N 1.632 121.810 120.300 -0.204 0.000 2.595 158 Y HA 0.435 4.985 4.550 -0.000 0.000 0.336 158 Y C 1.053 176.857 175.900 -0.161 0.000 0.996 158 Y CA -0.860 57.141 58.100 -0.164 0.000 1.260 158 Y CB 0.285 38.693 38.460 -0.086 0.000 1.108 158 Y HN -0.052 nan 8.280 nan 0.000 0.509 159 R N 1.305 121.739 120.500 -0.110 0.000 2.549 159 R HA 0.756 5.096 4.340 -0.000 0.000 0.259 159 R C -0.227 176.152 176.300 0.133 0.000 1.095 159 R CA -0.685 55.353 56.100 -0.104 0.000 1.148 159 R CB 1.164 31.225 30.300 -0.398 0.000 1.181 159 R HN 0.611 nan 8.270 nan 0.000 0.571 160 S N -0.957 114.900 115.700 0.262 0.000 2.533 160 S HA 0.530 5.000 4.470 -0.000 0.000 0.271 160 S C -0.775 173.956 174.600 0.219 0.000 1.143 160 S CA -0.991 57.367 58.200 0.263 0.000 0.891 160 S CB 1.586 65.016 63.200 0.384 0.000 1.105 160 S HN 0.428 nan 8.310 nan 0.000 0.468 161 V N -0.120 119.850 119.914 0.094 0.000 2.735 161 V HA 0.778 4.898 4.120 -0.000 0.000 0.310 161 V C -0.788 175.305 176.094 -0.002 0.000 1.061 161 V CA -0.968 61.370 62.300 0.063 0.000 0.913 161 V CB 1.852 33.680 31.823 0.008 0.000 1.005 161 V HN 0.924 nan 8.190 nan 0.000 0.428 162 M N 5.504 125.137 119.600 0.054 0.000 2.043 162 M HA 0.512 4.992 4.480 -0.000 0.000 0.322 162 M C -2.842 173.482 176.300 0.040 0.000 0.962 162 M CA -2.288 53.028 55.300 0.027 0.000 0.927 162 M CB 1.515 34.174 32.600 0.099 0.000 1.466 162 M HN 0.502 nan 8.290 nan 0.000 0.412 163 P HA 0.160 nan 4.420 nan 0.000 0.274 163 P C 0.153 177.479 177.300 0.042 0.000 1.231 163 P CA -0.033 63.073 63.100 0.009 0.000 0.790 163 P CB 1.038 32.728 31.700 -0.017 0.000 0.951 164 T N 1.110 115.686 114.554 0.038 0.000 2.889 164 T HA 0.110 4.459 4.350 -0.000 0.000 0.340 164 T C 0.605 175.329 174.700 0.040 0.000 1.145 164 T CA -0.542 61.575 62.100 0.028 0.000 0.986 164 T CB -0.399 68.461 68.868 -0.013 0.000 1.461 164 T HN 0.316 nan 8.240 nan 0.000 0.541 165 N N 1.880 120.593 118.700 0.021 0.000 2.454 165 N HA 0.160 4.900 4.740 -0.000 0.000 0.260 165 N C -0.543 175.086 175.510 0.199 0.000 1.218 165 N CA 0.278 53.398 53.050 0.117 0.000 0.904 165 N CB 0.120 38.675 38.487 0.114 0.000 1.065 165 N HN 0.403 nan 8.380 nan 0.000 0.462 166 L N 2.343 123.659 121.223 0.154 0.000 2.334 166 L HA 0.561 4.900 4.340 -0.000 0.000 0.270 166 L C -0.419 176.545 176.870 0.156 0.000 1.018 166 L CA -1.069 53.831 54.840 0.101 0.000 0.811 166 L CB 1.026 43.058 42.059 -0.046 0.000 1.271 166 L HN 0.555 nan 8.230 nan 0.000 0.443 167 Y N -0.538 119.718 120.300 -0.073 0.000 2.670 167 Y HA 0.920 5.470 4.550 -0.000 0.000 0.334 167 Y C -0.291 175.423 175.900 -0.309 0.000 1.185 167 Y CA -0.613 57.404 58.100 -0.139 0.000 1.053 167 Y CB 1.543 39.977 38.460 -0.044 0.000 1.298 167 Y HN 0.777 nan 8.280 nan 0.000 0.459 168 G N 0.104 108.744 108.800 -0.265 0.000 2.340 168 G HA2 0.285 4.245 3.960 -0.000 0.000 0.282 168 G HA3 0.285 4.245 3.960 -0.000 0.000 0.282 168 G C -3.457 171.297 174.900 -0.243 0.000 1.312 168 G CA -1.063 43.744 45.100 -0.488 0.000 0.942 168 G HN 0.562 nan 8.290 nan 0.000 0.495 169 P HA 0.257 nan 4.420 nan 0.000 0.268 169 P C 0.097 176.858 177.300 -0.900 0.000 1.208 169 P CA 0.779 63.175 63.100 -1.174 0.000 0.777 169 P CB 0.050 31.040 31.700 -1.185 0.000 0.875 170 H N -2.480 115.808 119.070 -1.305 0.000 3.080 170 H HA -0.181 4.375 4.556 -0.000 0.000 0.254 170 H C 0.408 175.615 175.328 -0.202 0.000 1.179 170 H CA 0.802 56.570 56.048 -0.466 0.000 1.144 170 H CB -1.492 28.090 29.762 -0.300 0.000 1.261 170 H HN 0.500 nan 8.280 nan 0.000 0.333 171 D N 1.201 121.495 120.400 -0.176 0.000 2.398 171 D HA 0.083 4.723 4.640 -0.000 0.000 0.247 171 D C 0.738 176.881 176.300 -0.261 0.000 1.227 171 D CA -0.250 53.545 54.000 -0.342 0.000 0.980 171 D CB 0.426 40.824 40.800 -0.670 0.000 1.106 171 D HN 0.375 nan 8.370 nan 0.000 0.493 172 N N 1.272 119.799 118.700 -0.289 0.000 2.521 172 N HA 0.064 4.804 4.740 -0.000 0.000 0.236 172 N C -0.724 174.706 175.510 -0.135 0.000 1.067 172 N CA -0.385 52.616 53.050 -0.082 0.000 0.939 172 N CB -0.000 38.473 38.487 -0.023 0.000 1.201 172 N HN 0.146 nan 8.380 nan 0.000 0.511 173 F N 3.438 123.500 119.950 0.187 0.000 2.660 173 F HA 0.160 4.687 4.527 -0.000 0.000 0.342 173 F C 0.732 176.597 175.800 0.109 0.000 1.195 173 F CA -0.434 57.627 58.000 0.102 0.000 1.300 173 F CB -0.328 38.719 39.000 0.079 0.000 1.616 173 F HN 0.455 nan 8.300 nan 0.000 0.592 174 H N 2.466 121.606 119.070 0.116 0.000 2.524 174 H HA 0.274 4.830 4.556 -0.000 0.000 0.353 174 H C -1.967 173.380 175.328 0.030 0.000 1.136 174 H CA -2.280 53.820 56.048 0.087 0.000 1.193 174 H CB 2.775 32.584 29.762 0.079 0.000 1.558 174 H HN -0.003 nan 8.280 nan 0.000 0.515 175 P HA -0.134 nan 4.420 nan 0.000 0.222 175 P C 1.134 178.423 177.300 -0.018 0.000 1.147 175 P CA 1.108 64.109 63.100 -0.165 0.000 0.790 175 P CB 0.150 31.699 31.700 -0.252 0.000 0.780 176 S N -2.361 113.472 115.700 0.221 0.000 2.593 176 S HA 0.003 4.473 4.470 -0.000 0.000 0.217 176 S C 1.004 175.693 174.600 0.148 0.000 0.966 176 S CA -0.433 57.898 58.200 0.218 0.000 0.914 176 S CB -1.124 62.261 63.200 0.308 0.000 0.776 176 S HN -0.023 nan 8.310 nan 0.000 0.523 177 N N 2.764 121.554 118.700 0.150 0.000 2.458 177 N HA 0.031 4.770 4.740 -0.000 0.000 0.258 177 N C 1.108 176.645 175.510 0.045 0.000 1.219 177 N CA 0.788 53.900 53.050 0.102 0.000 0.902 177 N CB 1.312 39.863 38.487 0.106 0.000 1.076 177 N HN 0.426 nan 8.380 nan 0.000 0.455 178 S N 2.053 117.746 115.700 -0.012 0.000 2.522 178 S HA -0.031 4.439 4.470 -0.000 0.000 0.227 178 S C 0.172 174.670 174.600 -0.170 0.000 0.986 178 S CA 0.291 58.430 58.200 -0.101 0.000 0.929 178 S CB -0.421 62.686 63.200 -0.155 0.000 0.769 178 S HN 0.645 nan 8.310 nan 0.000 0.529 179 H N 0.694 119.768 119.070 0.008 0.000 2.742 179 H HA 0.358 4.914 4.556 -0.000 0.000 0.302 179 H C 1.164 176.497 175.328 0.009 0.000 1.069 179 H CA 0.157 56.219 56.048 0.022 0.000 1.446 179 H CB 1.344 31.109 29.762 0.005 0.000 1.462 179 H HN 0.023 nan 8.280 nan 0.000 0.499 180 V N 4.763 124.750 119.914 0.123 0.000 2.407 180 V HA -0.211 3.908 4.120 -0.000 0.000 0.248 180 V C 1.782 177.861 176.094 -0.024 0.000 1.055 180 V CA 1.799 64.126 62.300 0.045 0.000 1.049 180 V CB -0.485 31.381 31.823 0.072 0.000 0.662 180 V HN 0.814 nan 8.190 nan 0.000 0.455 181 I N 1.151 121.682 120.570 -0.066 0.000 2.113 181 I HA -0.103 4.067 4.170 -0.000 0.000 0.238 181 I C 0.087 176.183 176.117 -0.034 0.000 1.070 181 I CA 1.899 63.114 61.300 -0.140 0.000 1.332 181 I CB -1.665 36.175 38.000 -0.267 0.000 1.044 181 I HN 0.366 nan 8.210 nan 0.000 0.402 182 P HA -0.158 nan 4.420 nan 0.000 0.217 182 P C 1.426 178.728 177.300 0.003 0.000 1.150 182 P CA 1.978 65.023 63.100 -0.092 0.000 0.832 182 P CB -0.002 31.443 31.700 -0.425 0.000 0.787 183 A N 0.542 123.356 122.820 -0.010 0.000 1.877 183 A HA -0.144 4.176 4.320 -0.000 0.000 0.216 183 A C 2.486 180.035 177.584 -0.060 0.000 1.186 183 A CA 1.545 53.567 52.037 -0.026 0.000 0.620 183 A CB -1.606 17.376 19.000 -0.030 0.000 0.822 183 A HN 0.117 nan 8.150 nan 0.000 0.443 184 L N -0.847 120.355 121.223 -0.035 0.000 2.093 184 L HA -0.140 4.200 4.340 -0.000 0.000 0.208 184 L C 2.595 179.518 176.870 0.090 0.000 1.085 184 L CA 0.838 55.684 54.840 0.009 0.000 0.755 184 L CB -0.608 41.512 42.059 0.102 0.000 0.904 184 L HN 0.364 nan 8.230 nan 0.000 0.435 185 L N -0.302 120.951 121.223 0.050 0.000 2.013 185 L HA -0.260 4.080 4.340 -0.000 0.000 0.212 185 L C 2.875 179.711 176.870 -0.056 0.000 1.073 185 L CA 1.261 56.109 54.840 0.014 0.000 0.753 185 L CB -0.397 41.720 42.059 0.097 0.000 0.890 185 L HN 0.222 nan 8.230 nan 0.000 0.432 186 R N 0.267 120.709 120.500 -0.097 0.000 2.066 186 R HA -0.108 4.232 4.340 -0.000 0.000 0.232 186 R C 2.351 178.595 176.300 -0.093 0.000 1.131 186 R CA 1.480 57.484 56.100 -0.159 0.000 0.955 186 R CB -0.248 29.978 30.300 -0.123 0.000 0.851 186 R HN 0.183 nan 8.270 nan 0.000 0.432 187 R N -1.089 119.306 120.500 -0.175 0.000 2.081 187 R HA -0.112 4.228 4.340 -0.000 0.000 0.235 187 R C 2.163 178.211 176.300 -0.420 0.000 1.131 187 R CA 1.756 57.659 56.100 -0.328 0.000 0.960 187 R CB -0.425 29.591 30.300 -0.473 0.000 0.856 187 R HN 0.219 nan 8.270 nan 0.000 0.436 188 F N -0.648 119.142 119.950 -0.267 0.000 2.259 188 F HA -0.132 4.394 4.527 -0.000 0.000 0.298 188 F C 2.430 178.084 175.800 -0.243 0.000 1.088 188 F CA 1.540 59.313 58.000 -0.378 0.000 1.358 188 F CB -0.588 38.201 39.000 -0.351 0.000 1.040 188 F HN 0.151 nan 8.300 nan 0.000 0.505 189 H N 0.290 119.348 119.070 -0.021 0.000 2.319 189 H HA -0.126 4.430 4.556 -0.000 0.000 0.299 189 H C 2.064 177.428 175.328 0.060 0.000 1.092 189 H CA 2.124 58.224 56.048 0.087 0.000 1.302 189 H CB 0.023 29.907 29.762 0.205 0.000 1.373 189 H HN 0.014 nan 8.280 nan 0.000 0.497 190 E N 0.217 120.408 120.200 -0.014 0.000 2.106 190 E HA -0.069 4.281 4.350 -0.000 0.000 0.192 190 E C 2.407 178.931 176.600 -0.127 0.000 0.984 190 E CA 0.885 57.240 56.400 -0.075 0.000 0.806 190 E CB -0.535 29.144 29.700 -0.035 0.000 0.750 190 E HN 0.629 nan 8.360 nan 0.000 0.458 191 A N 0.814 123.517 122.820 -0.195 0.000 1.969 191 A HA -0.121 4.199 4.320 -0.000 0.000 0.218 191 A C 2.386 179.980 177.584 0.017 0.000 1.169 191 A CA 1.840 53.768 52.037 -0.182 0.000 0.635 191 A CB -0.700 17.999 19.000 -0.502 0.000 0.810 191 A HN 0.216 nan 8.150 nan 0.000 0.445 192 T N 0.139 114.705 114.554 0.020 0.000 2.857 192 T HA 0.072 4.422 4.350 -0.000 0.000 0.266 192 T C 2.218 176.930 174.700 0.021 0.000 1.048 192 T CA 1.245 63.437 62.100 0.153 0.000 1.139 192 T CB -0.343 68.605 68.868 0.134 0.000 0.874 192 T HN 0.569 nan 8.240 nan 0.000 0.455 193 A N 1.504 124.268 122.820 -0.094 0.000 1.902 193 A HA -0.142 4.178 4.320 -0.000 0.000 0.217 193 A C 2.164 179.731 177.584 -0.028 0.000 1.181 193 A CA 1.362 53.348 52.037 -0.085 0.000 0.623 193 A CB -0.538 18.382 19.000 -0.133 0.000 0.818 193 A HN 0.529 nan 8.150 nan 0.000 0.443 194 Q N -1.204 118.585 119.800 -0.019 0.000 2.451 194 Q HA 0.138 4.478 4.340 -0.000 0.000 0.206 194 Q C 0.539 176.552 176.000 0.021 0.000 0.947 194 Q CA 0.474 56.275 55.803 -0.004 0.000 0.937 194 Q CB 0.347 29.075 28.738 -0.016 0.000 1.025 194 Q HN 0.507 nan 8.270 nan 0.000 0.511 195 S N -0.113 115.618 115.700 0.051 0.000 3.682 195 S HA -0.217 4.252 4.470 -0.000 0.000 0.354 195 S C -0.048 174.598 174.600 0.078 0.000 1.034 195 S CA 0.007 58.246 58.200 0.064 0.000 1.084 195 S CB -1.242 61.973 63.200 0.025 0.000 0.903 195 S HN 0.552 nan 8.310 nan 0.000 0.470 196 A N 1.410 124.301 122.820 0.118 0.000 2.477 196 A HA 0.516 4.836 4.320 -0.000 0.000 0.246 196 A C -0.397 177.279 177.584 0.154 0.000 1.078 196 A CA -0.601 51.495 52.037 0.099 0.000 0.770 196 A CB 0.130 19.154 19.000 0.040 0.000 1.011 196 A HN 0.427 nan 8.150 nan 0.000 0.494 197 P HA -0.043 nan 4.420 nan 0.000 0.217 197 P C -0.098 177.270 177.300 0.115 0.000 1.150 197 P CA 1.822 64.957 63.100 0.058 0.000 0.832 197 P CB 0.004 31.720 31.700 0.027 0.000 0.787 198 D N -3.019 117.465 120.400 0.141 0.000 2.596 198 D HA 0.358 4.998 4.640 -0.000 0.000 0.262 198 D C -1.362 174.964 176.300 0.043 0.000 1.210 198 D CA -1.081 53.016 54.000 0.163 0.000 0.873 198 D CB 1.117 41.959 40.800 0.069 0.000 1.408 198 D HN -0.289 nan 8.370 nan 0.000 0.441 199 V N 0.529 120.421 119.914 -0.037 0.000 2.483 199 V HA 0.452 4.571 4.120 -0.000 0.000 0.297 199 V C -0.453 175.460 176.094 -0.303 0.000 1.027 199 V CA -0.807 61.290 62.300 -0.338 0.000 0.855 199 V CB 1.687 33.035 31.823 -0.792 0.000 0.995 199 V HN 0.575 nan 8.190 nan 0.000 0.424 200 V N 5.964 125.665 119.914 -0.354 0.000 2.394 200 V HA 0.493 4.613 4.120 -0.000 0.000 0.282 200 V C -0.100 175.671 176.094 -0.539 0.000 1.031 200 V CA -0.497 61.591 62.300 -0.352 0.000 0.881 200 V CB 1.883 33.555 31.823 -0.252 0.000 0.982 200 V HN 0.602 nan 8.190 nan 0.000 0.451 201 V N 3.948 123.535 119.914 -0.545 0.000 2.459 201 V HA 0.390 4.509 4.120 -0.000 0.000 0.295 201 V C -0.365 175.638 176.094 -0.151 0.000 1.029 201 V CA -0.885 61.092 62.300 -0.538 0.000 0.874 201 V CB 1.626 32.960 31.823 -0.815 0.000 0.985 201 V HN 0.889 nan 8.190 nan 0.000 0.438 202 W N 3.409 124.670 121.300 -0.065 0.000 2.210 202 W HA 0.518 5.178 4.660 -0.000 0.000 0.330 202 W C 0.999 177.597 176.519 0.132 0.000 1.334 202 W CA 0.744 58.103 57.345 0.024 0.000 1.227 202 W CB 0.757 30.225 29.460 0.013 0.000 1.178 202 W HN 1.067 nan 8.180 nan 0.000 0.560 203 G N 0.469 109.520 108.800 0.418 0.000 2.498 203 G HA2 -0.212 3.748 3.960 -0.000 0.000 0.651 203 G HA3 -0.212 3.748 3.960 -0.000 0.000 0.651 203 G C 0.428 175.539 174.900 0.351 0.000 1.284 203 G CA -0.233 45.054 45.100 0.311 0.000 0.950 203 G HN 0.831 nan 8.290 nan 0.000 0.511 204 S N -1.277 114.529 115.700 0.177 0.000 2.503 204 S HA 0.421 4.891 4.470 -0.000 0.000 0.217 204 S C 2.275 176.709 174.600 -0.276 0.000 0.999 204 S CA 1.510 59.740 58.200 0.050 0.000 0.914 204 S CB 0.490 63.691 63.200 0.002 0.000 0.782 204 S HN 2.915 nan 8.310 nan 0.000 0.520 205 G N 1.175 109.745 108.800 -0.384 0.000 2.199 205 G HA2 -0.355 3.605 3.960 -0.000 0.000 0.254 205 G HA3 -0.355 3.605 3.960 -0.000 0.000 0.254 205 G C 1.036 175.718 174.900 -0.362 0.000 0.982 205 G CA 1.022 45.606 45.100 -0.859 0.000 0.632 205 G HN 1.065 nan 8.290 nan 0.000 0.529 206 T N -1.565 112.874 114.554 -0.192 0.000 2.951 206 T HA 0.221 4.571 4.350 -0.000 0.000 0.268 206 T C -0.810 173.862 174.700 -0.046 0.000 1.073 206 T CA 0.791 62.829 62.100 -0.103 0.000 1.134 206 T CB -0.541 68.287 68.868 -0.067 0.000 0.884 206 T HN 0.393 nan 8.240 nan 0.000 0.479 207 P HA 0.243 nan 4.420 nan 0.000 0.269 207 P C -0.458 176.857 177.300 0.023 0.000 1.209 207 P CA 0.149 63.256 63.100 0.012 0.000 0.776 207 P CB 0.345 32.067 31.700 0.037 0.000 0.876 208 M N 3.390 123.000 119.600 0.016 0.000 2.268 208 M HA 0.400 4.880 4.480 -0.000 0.000 0.344 208 M C 0.363 176.660 176.300 -0.005 0.000 1.106 208 M CA -0.344 54.967 55.300 0.019 0.000 1.010 208 M CB 1.415 34.017 32.600 0.003 0.000 1.649 208 M HN 0.192 nan 8.290 nan 0.000 0.443 209 R N 1.309 121.802 120.500 -0.012 0.000 2.905 209 R HA 0.581 4.921 4.340 -0.000 0.000 0.260 209 R C -1.159 174.912 176.300 -0.383 0.000 1.086 209 R CA -0.813 55.172 56.100 -0.192 0.000 0.978 209 R CB 1.900 32.090 30.300 -0.184 0.000 1.215 209 R HN 0.669 nan 8.270 nan 0.000 0.480 210 E N 1.089 120.874 120.200 -0.691 0.000 2.248 210 E HA 0.512 4.862 4.350 -0.000 0.000 0.267 210 E C -1.433 174.635 176.600 -0.886 0.000 0.877 210 E CA -0.408 55.661 56.400 -0.552 0.000 0.759 210 E CB 1.196 30.740 29.700 -0.260 0.000 1.182 210 E HN 0.252 nan 8.360 nan 0.000 0.418 211 F N 3.117 123.114 119.950 0.079 0.000 2.556 211 F HA 0.501 5.028 4.527 -0.000 0.000 0.314 211 F C -0.735 175.208 175.800 0.237 0.000 1.106 211 F CA -0.864 57.233 58.000 0.161 0.000 0.911 211 F CB 1.690 40.752 39.000 0.102 0.000 1.190 211 F HN 0.327 nan 8.300 nan 0.000 0.448 212 L N 3.013 124.491 121.223 0.425 0.000 2.410 212 L HA 0.468 4.808 4.340 -0.000 0.000 0.270 212 L C -0.681 176.226 176.870 0.062 0.000 0.983 212 L CA -0.407 54.589 54.840 0.260 0.000 0.822 212 L CB 1.276 43.416 42.059 0.135 0.000 1.285 212 L HN 0.633 nan 8.230 nan 0.000 0.409 213 H N 3.426 122.375 119.070 -0.203 0.000 2.732 213 H HA 0.062 4.618 4.556 -0.000 0.000 0.351 213 H C 0.861 176.026 175.328 -0.272 0.000 1.090 213 H CA 0.876 56.539 56.048 -0.641 0.000 1.431 213 H CB 1.899 31.424 29.762 -0.395 0.000 1.447 213 H HN 0.666 nan 8.280 nan 0.000 0.582 214 V N 4.838 124.458 119.914 -0.490 0.000 2.469 214 V HA -0.248 3.872 4.120 -0.000 0.000 0.251 214 V C 1.370 177.474 176.094 0.015 0.000 1.064 214 V CA 2.417 64.591 62.300 -0.211 0.000 1.066 214 V CB -0.178 31.469 31.823 -0.294 0.000 0.667 214 V HN 0.746 nan 8.190 nan 0.000 0.461 215 D N -0.503 120.068 120.400 0.285 0.000 2.178 215 D HA -0.124 4.515 4.640 -0.000 0.000 0.202 215 D C 1.891 178.308 176.300 0.195 0.000 0.974 215 D CA 1.202 55.328 54.000 0.209 0.000 0.841 215 D CB -0.263 40.662 40.800 0.208 0.000 0.953 215 D HN 0.482 nan 8.370 nan 0.000 0.478 216 D N 0.162 120.721 120.400 0.264 0.000 2.117 216 D HA -0.125 4.515 4.640 -0.000 0.000 0.198 216 D C 2.003 178.419 176.300 0.192 0.000 0.982 216 D CA 0.515 54.745 54.000 0.383 0.000 0.828 216 D CB -0.149 40.941 40.800 0.482 0.000 0.967 216 D HN 0.091 nan 8.370 nan 0.000 0.464 217 M N 1.267 120.909 119.600 0.069 0.000 2.082 217 M HA -0.190 4.290 4.480 -0.000 0.000 0.258 217 M C 1.928 178.158 176.300 -0.118 0.000 1.069 217 M CA 1.874 57.132 55.300 -0.071 0.000 1.102 217 M CB -0.563 32.001 32.600 -0.060 0.000 1.336 217 M HN -0.018 nan 8.290 nan 0.000 0.404 218 A N -0.454 122.334 122.820 -0.054 0.000 1.902 218 A HA 0.073 4.393 4.320 -0.000 0.000 0.217 218 A C 2.393 179.939 177.584 -0.063 0.000 1.181 218 A CA 2.187 54.182 52.037 -0.070 0.000 0.623 218 A CB -1.487 17.482 19.000 -0.053 0.000 0.818 218 A HN 0.691 nan 8.150 nan 0.000 0.443 219 A N -0.072 122.753 122.820 0.010 0.000 1.877 219 A HA 0.136 4.456 4.320 -0.000 0.000 0.216 219 A C 2.521 179.994 177.584 -0.185 0.000 1.186 219 A CA 2.195 54.285 52.037 0.088 0.000 0.620 219 A CB -1.075 18.145 19.000 0.368 0.000 0.822 219 A HN 1.092 nan 8.150 nan 0.000 0.443 220 A N -0.546 121.814 122.820 -0.767 0.000 1.933 220 A HA -0.077 4.243 4.320 -0.000 0.000 0.218 220 A C 2.442 179.736 177.584 -0.483 0.000 1.175 220 A CA 2.119 53.306 52.037 -1.416 0.000 0.628 220 A CB -0.847 17.089 19.000 -1.773 0.000 0.814 220 A HN 0.465 nan 8.150 nan 0.000 0.444 221 S N -0.119 115.426 115.700 -0.258 0.000 2.356 221 S HA -0.113 4.357 4.470 -0.000 0.000 0.223 221 S C 1.801 176.469 174.600 0.113 0.000 1.032 221 S CA 1.527 59.706 58.200 -0.034 0.000 1.005 221 S CB -0.490 62.722 63.200 0.019 0.000 0.867 221 S HN 0.553 nan 8.310 nan 0.000 0.449 222 I N 0.740 121.375 120.570 0.108 0.000 2.286 222 I HA -0.213 3.957 4.170 -0.000 0.000 0.248 222 I C 2.441 178.648 176.117 0.151 0.000 1.115 222 I CA 1.534 62.949 61.300 0.191 0.000 1.392 222 I CB -0.423 37.639 38.000 0.104 0.000 1.065 222 I HN 0.346 nan 8.210 nan 0.000 0.418 223 H N 0.675 119.759 119.070 0.022 0.000 2.290 223 H HA -0.159 4.397 4.556 -0.000 0.000 0.298 223 H C 2.199 177.565 175.328 0.064 0.000 1.087 223 H CA 2.187 58.273 56.048 0.065 0.000 1.291 223 H CB -0.062 29.740 29.762 0.067 0.000 1.369 223 H HN 0.027 nan 8.280 nan 0.000 0.492 224 V N 0.449 120.454 119.914 0.151 0.000 2.343 224 V HA -0.278 3.841 4.120 -0.000 0.000 0.247 224 V C 2.576 178.689 176.094 0.031 0.000 1.051 224 V CA 1.907 64.287 62.300 0.134 0.000 1.036 224 V CB -0.622 31.284 31.823 0.138 0.000 0.654 224 V HN 0.514 nan 8.190 nan 0.000 0.451 225 M N 0.585 120.183 119.600 -0.003 0.000 2.108 225 M HA -0.176 4.304 4.480 -0.000 0.000 0.261 225 M C 1.770 178.026 176.300 -0.074 0.000 1.066 225 M CA 1.877 57.117 55.300 -0.099 0.000 1.107 225 M CB -0.520 31.996 32.600 -0.139 0.000 1.356 225 M HN 0.383 nan 8.290 nan 0.000 0.406 226 E N -0.218 119.964 120.200 -0.029 0.000 2.479 226 E HA 0.161 4.511 4.350 -0.000 0.000 0.193 226 E C -0.022 176.552 176.600 -0.043 0.000 1.049 226 E CA -0.318 56.066 56.400 -0.027 0.000 0.870 226 E CB -0.022 29.682 29.700 0.008 0.000 0.944 226 E HN 0.441 nan 8.360 nan 0.000 0.492 227 L N 1.544 122.732 121.223 -0.059 0.000 2.483 227 L HA 0.056 4.396 4.340 -0.000 0.000 0.275 227 L C 0.647 177.549 176.870 0.053 0.000 1.220 227 L CA -0.485 54.344 54.840 -0.018 0.000 0.833 227 L CB 0.289 42.385 42.059 0.062 0.000 1.102 227 L HN 0.060 nan 8.230 nan 0.000 0.490 228 A N 1.694 124.557 122.820 0.073 0.000 2.531 228 A HA -0.051 4.269 4.320 -0.000 0.000 0.236 228 A C 1.262 178.957 177.584 0.184 0.000 1.062 228 A CA 0.060 52.161 52.037 0.106 0.000 0.760 228 A CB -0.097 18.956 19.000 0.089 0.000 0.995 228 A HN 0.976 nan 8.150 nan 0.000 0.501 229 H N 1.358 120.477 119.070 0.081 0.000 2.387 229 H HA -0.201 4.355 4.556 -0.000 0.000 0.299 229 H C 1.850 177.299 175.328 0.202 0.000 1.099 229 H CA 2.295 58.426 56.048 0.139 0.000 1.315 229 H CB 0.326 30.131 29.762 0.071 0.000 1.380 229 H HN 0.981 nan 8.280 nan 0.000 0.513 230 E N 0.191 120.446 120.200 0.092 0.000 2.150 230 E HA -0.086 4.264 4.350 -0.000 0.000 0.193 230 E C 2.237 178.850 176.600 0.021 0.000 0.985 230 E CA 1.252 57.658 56.400 0.010 0.000 0.814 230 E CB -0.609 29.114 29.700 0.038 0.000 0.752 230 E HN 0.219 nan 8.360 nan 0.000 0.466 231 V N 0.005 119.965 119.914 0.076 0.000 2.358 231 V HA -0.161 3.958 4.120 -0.000 0.000 0.246 231 V C 2.077 178.228 176.094 0.096 0.000 1.047 231 V CA 1.773 64.120 62.300 0.079 0.000 1.035 231 V CB -0.803 31.079 31.823 0.099 0.000 0.658 231 V HN 0.494 nan 8.190 nan 0.000 0.452 232 W N 0.631 121.914 121.300 -0.029 0.000 2.358 232 W HA -0.159 4.501 4.660 0.000 0.000 0.303 232 W C 2.124 178.598 176.519 -0.075 0.000 1.208 232 W CA 1.617 58.947 57.345 -0.025 0.000 1.274 232 W CB -0.235 29.235 29.460 0.016 0.000 1.138 232 W HN 0.144 nan 8.180 nan 0.000 0.515 233 L N 0.839 122.022 121.223 -0.068 0.000 2.046 233 L HA -0.255 4.085 4.340 -0.000 0.000 0.208 233 L C 2.671 179.386 176.870 -0.258 0.000 1.077 233 L CA 2.166 56.850 54.840 -0.260 0.000 0.747 233 L CB -1.278 40.669 42.059 -0.188 0.000 0.896 233 L HN 0.206 nan 8.230 nan 0.000 0.432 234 E N -0.202 119.905 120.200 -0.155 0.000 2.204 234 E HA -0.218 4.132 4.350 -0.000 0.000 0.195 234 E C 1.046 177.556 176.600 -0.150 0.000 0.990 234 E CA 1.313 57.644 56.400 -0.117 0.000 0.821 234 E CB -0.187 29.480 29.700 -0.055 0.000 0.750 234 E HN 0.551 nan 8.360 nan 0.000 0.477 235 N N 0.726 119.295 118.700 -0.219 0.000 2.187 235 N HA 0.055 4.794 4.740 -0.000 0.000 0.212 235 N C -0.226 175.086 175.510 -0.331 0.000 1.152 235 N CA 0.735 53.657 53.050 -0.213 0.000 0.872 235 N CB 1.372 39.774 38.487 -0.142 0.000 1.025 235 N HN 0.319 nan 8.380 nan 0.000 0.514 236 T N -2.129 112.142 114.554 -0.471 0.000 2.831 236 T HA 0.624 4.974 4.350 -0.000 0.000 0.287 236 T C -0.775 173.710 174.700 -0.359 0.000 1.070 236 T CA -0.652 61.136 62.100 -0.520 0.000 1.010 236 T CB 2.365 70.641 68.868 -0.987 0.000 1.264 236 T HN -0.246 nan 8.240 nan 0.000 0.532 237 Q N 0.102 119.743 119.800 -0.265 0.000 2.413 237 Q HA 0.509 4.849 4.340 -0.000 0.000 0.276 237 Q C -2.209 173.735 176.000 -0.093 0.000 1.099 237 Q CA -2.198 53.513 55.803 -0.153 0.000 0.814 237 Q CB 2.066 30.751 28.738 -0.089 0.000 1.379 237 Q HN 0.315 nan 8.270 nan 0.000 0.436 238 P HA -0.112 nan 4.420 nan 0.000 0.216 238 P C 0.300 177.643 177.300 0.073 0.000 1.150 238 P CA 1.593 64.724 63.100 0.051 0.000 0.837 238 P CB 0.257 31.987 31.700 0.050 0.000 0.786 239 M N -2.019 117.607 119.600 0.043 0.000 2.475 239 M HA 0.199 4.679 4.480 -0.000 0.000 0.261 239 M C 0.090 176.433 176.300 0.071 0.000 1.177 239 M CA 0.074 55.408 55.300 0.057 0.000 0.979 239 M CB 0.460 33.080 32.600 0.034 0.000 1.482 239 M HN -0.152 nan 8.290 nan 0.000 0.484 240 L N 0.307 121.566 121.223 0.059 0.000 2.472 240 L HA 0.243 4.583 4.340 -0.000 0.000 0.256 240 L C 0.828 177.700 176.870 0.003 0.000 1.560 240 L CA 0.100 54.982 54.840 0.071 0.000 0.805 240 L CB 0.629 42.703 42.059 0.024 0.000 1.017 240 L HN 0.091 nan 8.230 nan 0.000 0.519 241 S N -1.143 114.630 115.700 0.123 0.000 2.502 241 S HA 0.099 4.569 4.470 -0.000 0.000 0.215 241 S C 0.758 175.455 174.600 0.161 0.000 1.009 241 S CA 0.381 58.637 58.200 0.093 0.000 0.908 241 S CB -0.484 62.909 63.200 0.321 0.000 0.801 241 S HN 0.717 nan 8.310 nan 0.000 0.505 242 H N 0.395 119.553 119.070 0.147 0.000 2.679 242 H HA 0.661 5.216 4.556 -0.000 0.000 0.369 242 H C -0.517 174.882 175.328 0.119 0.000 1.178 242 H CA -0.732 55.416 56.048 0.167 0.000 1.419 242 H CB 0.336 30.175 29.762 0.128 0.000 1.458 242 H HN 0.206 nan 8.280 nan 0.000 0.605 243 I N 2.161 122.817 120.570 0.143 0.000 2.447 243 I HA 0.149 4.319 4.170 -0.000 0.000 0.287 243 I C -0.569 175.608 176.117 0.101 0.000 1.023 243 I CA -1.031 60.300 61.300 0.052 0.000 1.083 243 I CB 1.567 39.624 38.000 0.095 0.000 1.245 243 I HN 0.653 nan 8.210 nan 0.000 0.434 244 N N 5.101 123.847 118.700 0.076 0.000 2.513 244 N HA 0.261 5.000 4.740 -0.000 0.000 0.268 244 N C -0.749 174.778 175.510 0.029 0.000 1.180 244 N CA -0.033 53.073 53.050 0.094 0.000 0.948 244 N CB 1.635 40.160 38.487 0.063 0.000 1.083 244 N HN 0.194 nan 8.380 nan 0.000 0.455 245 V N 0.680 120.611 119.914 0.027 0.000 2.444 245 V HA 0.884 5.003 4.120 -0.000 0.000 0.294 245 V C 0.693 176.807 176.094 0.034 0.000 1.022 245 V CA -0.513 61.786 62.300 -0.002 0.000 0.850 245 V CB 1.176 32.952 31.823 -0.078 0.000 0.992 245 V HN 0.878 nan 8.190 nan 0.000 0.426 246 G N 2.692 111.542 108.800 0.084 0.000 2.341 246 G HA2 0.426 4.385 3.960 -0.000 0.000 0.299 246 G HA3 0.426 4.385 3.960 -0.000 0.000 0.299 246 G C 0.331 175.278 174.900 0.079 0.000 1.274 246 G CA 0.391 45.529 45.100 0.062 0.000 0.853 246 G HN 0.685 nan 8.290 nan 0.000 0.493 247 T N -3.231 111.292 114.554 -0.052 0.000 3.037 247 T HA 0.398 4.748 4.350 -0.000 0.000 0.252 247 T C 2.022 176.760 174.700 0.063 0.000 1.073 247 T CA 1.472 63.484 62.100 -0.147 0.000 1.091 247 T CB 0.223 68.859 68.868 -0.387 0.000 0.935 247 T HN 2.623 nan 8.240 nan 0.000 0.488 248 G N 0.805 109.608 108.800 0.006 0.000 2.155 248 G HA2 -0.205 3.754 3.960 -0.000 0.000 0.257 248 G HA3 -0.205 3.754 3.960 -0.000 0.000 0.257 248 G C 0.027 174.949 174.900 0.036 0.000 0.983 248 G CA 0.238 45.346 45.100 0.013 0.000 0.676 248 G HN 0.805 nan 8.290 nan 0.000 0.528 249 V N 0.962 120.896 119.914 0.033 0.000 2.604 249 V HA 0.443 4.563 4.120 -0.000 0.000 0.305 249 V C -0.219 175.888 176.094 0.022 0.000 1.043 249 V CA -1.223 61.107 62.300 0.049 0.000 0.888 249 V CB 1.926 33.805 31.823 0.094 0.000 0.995 249 V HN 0.250 nan 8.190 nan 0.000 0.429 250 D N 2.400 122.813 120.400 0.022 0.000 2.304 250 D HA 0.465 5.105 4.640 -0.000 0.000 0.247 250 D C -0.368 175.965 176.300 0.055 0.000 1.089 250 D CA 0.127 54.136 54.000 0.014 0.000 0.910 250 D CB 1.947 42.755 40.800 0.014 0.000 1.199 250 D HN 0.782 nan 8.370 nan 0.000 0.426 251 C N 0.524 119.873 119.300 0.083 0.000 2.782 251 C HA 0.520 4.979 4.460 -0.000 0.000 0.328 251 C C 0.313 175.379 174.990 0.126 0.000 1.145 251 C CA -0.753 58.335 59.018 0.117 0.000 1.358 251 C CB 0.730 28.559 27.740 0.149 0.000 1.841 251 C HN 0.705 nan 8.230 nan 0.000 0.477 252 T N 2.767 117.363 114.554 0.071 0.000 2.926 252 T HA 0.228 4.578 4.350 -0.000 0.000 0.307 252 T C 1.427 176.174 174.700 0.080 0.000 1.059 252 T CA -0.421 61.705 62.100 0.043 0.000 1.122 252 T CB 0.406 69.259 68.868 -0.024 0.000 0.972 252 T HN 0.622 nan 8.240 nan 0.000 0.545 253 I N 0.892 121.511 120.570 0.082 0.000 2.335 253 I HA -0.126 4.044 4.170 -0.000 0.000 0.251 253 I C 2.617 178.810 176.117 0.126 0.000 1.129 253 I CA 1.341 62.726 61.300 0.141 0.000 1.402 253 I CB -1.416 36.702 38.000 0.197 0.000 1.069 253 I HN 0.759 nan 8.210 nan 0.000 0.424 254 R N 1.664 122.087 120.500 -0.128 0.000 2.082 254 R HA -0.231 4.109 4.340 -0.000 0.000 0.234 254 R C 2.258 178.583 176.300 0.042 0.000 1.136 254 R CA 2.207 58.213 56.100 -0.156 0.000 0.935 254 R CB -0.710 29.400 30.300 -0.317 0.000 0.842 254 R HN 0.439 nan 8.270 nan 0.000 0.430 255 E N -0.509 119.696 120.200 0.009 0.000 2.118 255 E HA -0.209 4.141 4.350 -0.000 0.000 0.195 255 E C 1.881 178.486 176.600 0.008 0.000 0.992 255 E CA 1.346 57.755 56.400 0.016 0.000 0.804 255 E CB -0.192 29.520 29.700 0.020 0.000 0.741 255 E HN 0.312 nan 8.360 nan 0.000 0.458 256 L N 0.832 122.064 121.223 0.015 0.000 1.994 256 L HA -0.136 4.204 4.340 -0.000 0.000 0.208 256 L C 2.290 179.122 176.870 -0.064 0.000 1.071 256 L CA 2.379 57.179 54.840 -0.066 0.000 0.745 256 L CB -0.817 41.167 42.059 -0.125 0.000 0.892 256 L HN 0.166 nan 8.230 nan 0.000 0.431 257 A N -1.265 121.590 122.820 0.058 0.000 1.902 257 A HA -0.212 4.108 4.320 -0.000 0.000 0.217 257 A C 2.154 179.669 177.584 -0.115 0.000 1.181 257 A CA 1.615 53.689 52.037 0.063 0.000 0.623 257 A CB -0.578 18.595 19.000 0.289 0.000 0.818 257 A HN 0.629 nan 8.150 nan 0.000 0.443 258 Q N -0.495 119.295 119.800 -0.018 0.000 2.119 258 Q HA -0.112 4.228 4.340 -0.000 0.000 0.201 258 Q C 2.179 178.091 176.000 -0.146 0.000 0.972 258 Q CA 1.948 57.707 55.803 -0.072 0.000 0.847 258 Q CB -0.962 27.778 28.738 0.003 0.000 0.903 258 Q HN 0.681 nan 8.270 nan 0.000 0.433 259 T N 1.730 116.210 114.554 -0.123 0.000 2.777 259 T HA -0.056 4.294 4.350 -0.000 0.000 0.266 259 T C 2.062 176.644 174.700 -0.196 0.000 1.040 259 T CA 0.825 62.849 62.100 -0.127 0.000 1.141 259 T CB -0.188 68.625 68.868 -0.092 0.000 0.868 259 T HN 0.184 nan 8.240 nan 0.000 0.444 260 I N 1.442 121.851 120.570 -0.268 0.000 2.163 260 I HA -0.225 3.945 4.170 -0.000 0.000 0.243 260 I C 2.955 178.764 176.117 -0.512 0.000 1.085 260 I CA 1.215 62.307 61.300 -0.347 0.000 1.347 260 I CB -0.532 37.289 38.000 -0.298 0.000 1.044 260 I HN 0.201 nan 8.210 nan 0.000 0.408 261 A N 0.690 123.042 122.820 -0.779 0.000 1.908 261 A HA -0.295 4.024 4.320 -0.000 0.000 0.218 261 A C 2.393 179.813 177.584 -0.273 0.000 1.181 261 A CA 2.184 53.795 52.037 -0.710 0.000 0.627 261 A CB -0.582 18.048 19.000 -0.617 0.000 0.818 261 A HN 0.413 nan 8.150 nan 0.000 0.445 262 K N -0.396 119.877 120.400 -0.210 0.000 2.025 262 K HA -0.071 4.249 4.320 -0.000 0.000 0.207 262 K C 1.799 178.339 176.600 -0.101 0.000 1.049 262 K CA 1.487 57.706 56.287 -0.114 0.000 0.933 262 K CB -0.291 32.159 32.500 -0.084 0.000 0.714 262 K HN 0.194 nan 8.250 nan 0.000 0.438 263 V N 0.966 120.797 119.914 -0.138 0.000 2.332 263 V HA -0.225 3.895 4.120 -0.000 0.000 0.248 263 V C 2.185 178.185 176.094 -0.156 0.000 1.055 263 V CA 1.625 63.860 62.300 -0.109 0.000 1.038 263 V CB -0.085 31.669 31.823 -0.114 0.000 0.651 263 V HN 0.208 nan 8.190 nan 0.000 0.450 264 V N -0.185 119.546 119.914 -0.305 0.000 3.129 264 V HA 0.253 4.373 4.120 -0.000 0.000 0.259 264 V C 1.733 177.803 176.094 -0.039 0.000 1.116 264 V CA 1.189 63.258 62.300 -0.386 0.000 1.127 264 V CB -0.394 31.147 31.823 -0.470 0.000 0.742 264 V HN 0.774 nan 8.190 nan 0.000 0.474 265 G N -0.519 108.274 108.800 -0.012 0.000 2.149 265 G HA2 -0.322 3.638 3.960 -0.000 0.000 0.235 265 G HA3 -0.322 3.638 3.960 -0.000 0.000 0.235 265 G C -0.062 174.889 174.900 0.085 0.000 1.018 265 G CA 0.118 45.243 45.100 0.041 0.000 0.728 265 G HN 0.495 nan 8.290 nan 0.000 0.508 266 Y N 0.969 121.234 120.300 -0.059 0.000 2.425 266 Y HA 0.503 5.053 4.550 -0.000 0.000 0.331 266 Y C 1.241 177.130 175.900 -0.019 0.000 1.157 266 Y CA -0.145 57.948 58.100 -0.012 0.000 1.372 266 Y CB 0.768 39.250 38.460 0.036 0.000 1.253 266 Y HN 0.099 nan 8.280 nan 0.000 0.536 267 K N 3.995 124.107 120.400 -0.481 0.000 2.402 267 K HA 0.247 4.567 4.320 -0.000 0.000 0.204 267 K C 0.783 177.017 176.600 -0.610 0.000 1.056 267 K CA 0.162 56.197 56.287 -0.420 0.000 1.069 267 K CB 0.673 33.055 32.500 -0.197 0.000 0.888 267 K HN 0.875 nan 8.250 nan 0.000 0.546 268 G N 0.864 108.871 108.800 -1.320 0.000 2.494 268 G HA2 0.202 4.162 3.960 -0.000 0.000 0.270 268 G HA3 0.202 4.162 3.960 -0.000 0.000 0.270 268 G C -0.298 174.348 174.900 -0.423 0.000 1.423 268 G CA -0.491 44.105 45.100 -0.841 0.000 1.055 268 G HN 0.008 nan 8.290 nan 0.000 0.536 269 R N -0.839 119.661 120.500 -0.001 0.000 2.407 269 R HA 0.396 4.736 4.340 -0.000 0.000 0.303 269 R C -0.661 175.817 176.300 0.297 0.000 0.981 269 R CA -0.685 55.485 56.100 0.117 0.000 0.905 269 R CB 1.589 31.932 30.300 0.072 0.000 1.099 269 R HN 0.205 nan 8.270 nan 0.000 0.459 270 V N 3.622 123.699 119.914 0.272 0.000 2.455 270 V HA 0.199 4.319 4.120 -0.000 0.000 0.273 270 V C 0.281 176.456 176.094 0.135 0.000 1.045 270 V CA -0.366 62.084 62.300 0.251 0.000 0.976 270 V CB 1.362 33.336 31.823 0.252 0.000 0.993 270 V HN 0.356 nan 8.190 nan 0.000 0.475 271 V N 5.956 125.873 119.914 0.006 0.000 2.540 271 V HA 0.518 4.638 4.120 -0.000 0.000 0.302 271 V C -0.688 175.325 176.094 -0.135 0.000 1.035 271 V CA -0.582 61.731 62.300 0.021 0.000 0.873 271 V CB 1.855 33.687 31.823 0.016 0.000 0.992 271 V HN 0.652 nan 8.190 nan 0.000 0.428 272 F N 2.409 122.406 119.950 0.077 0.000 2.436 272 F HA 0.438 4.965 4.527 -0.000 0.000 0.340 272 F C 0.312 176.181 175.800 0.114 0.000 1.113 272 F CA -0.512 57.544 58.000 0.093 0.000 1.022 272 F CB 1.560 40.610 39.000 0.084 0.000 1.128 272 F HN 0.432 nan 8.300 nan 0.000 0.466 273 D N 3.259 123.835 120.400 0.292 0.000 2.456 273 D HA 0.299 4.939 4.640 -0.000 0.000 0.219 273 D C 0.583 177.028 176.300 0.241 0.000 1.126 273 D CA -0.076 54.087 54.000 0.273 0.000 0.890 273 D CB 1.318 42.345 40.800 0.378 0.000 1.025 273 D HN 0.615 nan 8.370 nan 0.000 0.511 274 A N 2.676 125.603 122.820 0.178 0.000 2.235 274 A HA -0.048 4.272 4.320 -0.000 0.000 0.208 274 A C 1.911 179.533 177.584 0.065 0.000 1.172 274 A CA 0.786 52.898 52.037 0.124 0.000 0.786 274 A CB -0.341 18.718 19.000 0.099 0.000 0.804 274 A HN 0.510 nan 8.150 nan 0.000 0.479 275 S N -1.054 114.673 115.700 0.045 0.000 2.522 275 S HA 0.078 4.547 4.470 -0.000 0.000 0.227 275 S C 0.653 175.213 174.600 -0.066 0.000 0.986 275 S CA 0.336 58.527 58.200 -0.014 0.000 0.929 275 S CB -0.069 63.113 63.200 -0.030 0.000 0.769 275 S HN 0.323 nan 8.310 nan 0.000 0.529 276 K N 2.740 123.103 120.400 -0.061 0.000 2.110 276 K HA 0.563 4.883 4.320 -0.000 0.000 0.263 276 K C -2.780 173.807 176.600 -0.022 0.000 0.975 276 K CA -2.424 53.787 56.287 -0.127 0.000 0.895 276 K CB 0.721 33.081 32.500 -0.232 0.000 1.060 276 K HN 0.094 nan 8.250 nan 0.000 0.448 277 P HA 0.177 nan 4.420 nan 0.000 0.277 277 P C -0.916 176.408 177.300 0.041 0.000 1.240 277 P CA -0.347 62.753 63.100 0.000 0.000 0.798 277 P CB 0.678 32.367 31.700 -0.018 0.000 0.979 278 D N 0.079 120.505 120.400 0.042 0.000 2.277 278 D HA 0.367 5.007 4.640 -0.000 0.000 0.250 278 D C 1.033 177.357 176.300 0.040 0.000 1.032 278 D CA -0.096 53.937 54.000 0.056 0.000 0.947 278 D CB 1.259 42.085 40.800 0.044 0.000 1.159 278 D HN 0.357 nan 8.370 nan 0.000 0.460 279 G N -0.381 108.447 108.800 0.047 0.000 2.525 279 G HA2 0.312 4.272 3.960 -0.000 0.000 0.276 279 G HA3 0.312 4.272 3.960 -0.000 0.000 0.276 279 G C 0.154 175.068 174.900 0.024 0.000 1.388 279 G CA -0.328 44.793 45.100 0.034 0.000 1.050 279 G HN 0.480 nan 8.290 nan 0.000 0.520 280 T N -1.408 113.157 114.554 0.017 0.000 2.855 280 T HA 0.214 4.564 4.350 -0.000 0.000 0.314 280 T C -1.499 173.206 174.700 0.008 0.000 1.077 280 T CA -0.591 61.515 62.100 0.010 0.000 1.095 280 T CB 1.209 70.081 68.868 0.006 0.000 0.987 280 T HN 0.194 nan 8.240 nan 0.000 0.546 281 P HA 0.118 nan 4.420 nan 0.000 0.225 281 P C 0.388 177.686 177.300 -0.004 0.000 1.156 281 P CA 0.793 63.893 63.100 -0.000 0.000 0.787 281 P CB 0.223 31.921 31.700 -0.003 0.000 0.802 282 R N -0.607 119.888 120.500 -0.009 0.000 2.536 282 R HA 0.464 4.804 4.340 -0.000 0.000 0.269 282 R C -1.491 174.791 176.300 -0.029 0.000 1.113 282 R CA -0.647 55.442 56.100 -0.018 0.000 0.948 282 R CB 1.500 31.788 30.300 -0.020 0.000 1.237 282 R HN -0.286 nan 8.270 nan 0.000 0.441 283 K N 6.225 126.599 120.400 -0.044 0.000 2.581 283 K HA 0.474 4.794 4.320 -0.000 0.000 0.249 283 K C -1.787 174.759 176.600 -0.089 0.000 0.966 283 K CA -0.688 55.565 56.287 -0.057 0.000 0.811 283 K CB 1.131 33.606 32.500 -0.041 0.000 1.223 283 K HN 0.585 nan 8.250 nan 0.000 0.438 284 L N 1.343 122.510 121.223 -0.093 0.000 2.775 284 L HA 0.553 4.893 4.340 -0.000 0.000 0.263 284 L C -1.688 175.113 176.870 -0.115 0.000 1.017 284 L CA -1.326 53.451 54.840 -0.105 0.000 0.891 284 L CB 1.250 43.254 42.059 -0.091 0.000 1.482 284 L HN 0.400 nan 8.230 nan 0.000 0.410 285 L N 1.165 122.328 121.223 -0.102 0.000 2.375 285 L HA 0.384 4.723 4.340 -0.000 0.000 0.271 285 L C -0.275 176.530 176.870 -0.108 0.000 1.107 285 L CA -0.251 54.519 54.840 -0.116 0.000 0.806 285 L CB 0.937 42.963 42.059 -0.055 0.000 1.146 285 L HN 0.629 nan 8.230 nan 0.000 0.447 286 D N 1.954 122.277 120.400 -0.128 0.000 2.339 286 D HA 0.154 4.794 4.640 -0.000 0.000 0.241 286 D C 0.288 176.512 176.300 -0.126 0.000 1.183 286 D CA -0.304 53.630 54.000 -0.111 0.000 0.859 286 D CB 1.635 42.372 40.800 -0.105 0.000 1.067 286 D HN 0.286 nan 8.370 nan 0.000 0.484 287 V N 1.828 121.635 119.914 -0.179 0.000 3.039 287 V HA 0.157 4.276 4.120 -0.000 0.000 0.369 287 V C 1.466 177.327 176.094 -0.388 0.000 1.344 287 V CA -0.275 61.856 62.300 -0.282 0.000 1.270 287 V CB -0.265 31.352 31.823 -0.342 0.000 1.284 287 V HN 0.378 nan 8.190 nan 0.000 0.518 288 T N 0.626 115.059 114.554 -0.202 0.000 2.720 288 T HA -0.216 4.134 4.350 -0.000 0.000 0.268 288 T C 1.850 176.502 174.700 -0.079 0.000 1.037 288 T CA 2.469 64.505 62.100 -0.106 0.000 1.144 288 T CB -0.228 68.613 68.868 -0.045 0.000 0.864 288 T HN 0.613 nan 8.240 nan 0.000 0.444 289 R N 0.205 120.650 120.500 -0.090 0.000 2.073 289 R HA -0.060 4.280 4.340 -0.000 0.000 0.234 289 R C 2.406 178.687 176.300 -0.032 0.000 1.134 289 R CA 1.179 57.239 56.100 -0.066 0.000 0.952 289 R CB -0.490 29.753 30.300 -0.094 0.000 0.850 289 R HN 0.272 nan 8.270 nan 0.000 0.433 290 L N 0.509 121.700 121.223 -0.053 0.000 2.042 290 L HA -0.200 4.140 4.340 -0.000 0.000 0.210 290 L C 1.985 178.886 176.870 0.052 0.000 1.076 290 L CA 1.962 56.814 54.840 0.020 0.000 0.749 290 L CB -0.680 41.387 42.059 0.012 0.000 0.893 290 L HN 0.267 nan 8.230 nan 0.000 0.432 291 H N -0.314 118.650 119.070 -0.177 0.000 2.353 291 H HA -0.127 4.429 4.556 -0.000 0.000 0.300 291 H C 2.276 177.508 175.328 -0.160 0.000 1.090 291 H CA 1.769 57.539 56.048 -0.463 0.000 1.327 291 H CB -0.377 29.102 29.762 -0.471 0.000 1.383 291 H HN 0.539 nan 8.280 nan 0.000 0.508 292 Q N -0.029 119.824 119.800 0.088 0.000 2.170 292 Q HA -0.067 4.273 4.340 -0.000 0.000 0.203 292 Q C 1.966 178.036 176.000 0.116 0.000 0.976 292 Q CA 0.726 56.586 55.803 0.095 0.000 0.858 292 Q CB -0.025 28.744 28.738 0.052 0.000 0.907 292 Q HN 0.394 nan 8.270 nan 0.000 0.433 293 L N -0.619 120.684 121.223 0.133 0.000 2.610 293 L HA 0.073 4.413 4.340 -0.000 0.000 0.232 293 L C 0.975 178.058 176.870 0.354 0.000 1.149 293 L CA 0.404 55.377 54.840 0.220 0.000 0.872 293 L CB -0.065 42.136 42.059 0.237 0.000 0.992 293 L HN 0.405 nan 8.230 nan 0.000 0.447 294 G N -1.039 107.914 108.800 0.255 0.000 2.132 294 G HA2 -0.302 3.658 3.960 -0.000 0.000 0.228 294 G HA3 -0.302 3.658 3.960 -0.000 0.000 0.228 294 G C -0.452 174.538 174.900 0.149 0.000 1.000 294 G CA -0.222 45.044 45.100 0.278 0.000 0.693 294 G HN 0.351 nan 8.290 nan 0.000 0.515 295 W N 0.246 121.401 121.300 -0.241 0.000 2.656 295 W HA 0.760 5.420 4.660 -0.000 0.000 0.327 295 W C -1.003 175.385 176.519 -0.218 0.000 1.041 295 W CA -1.261 55.883 57.345 -0.335 0.000 1.229 295 W CB 1.106 30.211 29.460 -0.592 0.000 1.397 295 W HN 0.066 nan 8.180 nan 0.000 0.479 296 Y N 5.217 125.011 120.300 -0.843 0.000 2.442 296 Y HA 0.207 4.757 4.550 -0.000 0.000 0.344 296 Y C 0.764 175.841 175.900 -1.370 0.000 0.976 296 Y CA -1.199 56.437 58.100 -0.773 0.000 1.040 296 Y CB 1.235 39.334 38.460 -0.603 0.000 1.228 296 Y HN 0.421 nan 8.280 nan 0.000 0.451 297 H N 1.181 119.774 119.070 -0.796 0.000 2.852 297 H HA 0.160 4.716 4.556 -0.000 0.000 0.362 297 H C -0.538 174.624 175.328 -0.277 0.000 1.122 297 H CA 0.340 56.065 56.048 -0.540 0.000 1.419 297 H CB 1.184 30.983 29.762 0.061 0.000 1.401 297 H HN 0.907 nan 8.280 nan 0.000 0.609 298 E N 1.811 121.929 120.200 -0.138 0.000 2.465 298 E HA 0.226 4.576 4.350 -0.000 0.000 0.209 298 E C 0.086 176.691 176.600 0.008 0.000 0.951 298 E CA -0.020 56.302 56.400 -0.131 0.000 0.997 298 E CB 0.723 30.377 29.700 -0.077 0.000 1.025 298 E HN 0.533 nan 8.360 nan 0.000 0.500 299 I N 2.559 123.229 120.570 0.167 0.000 2.328 299 I HA 0.080 4.249 4.170 -0.000 0.000 0.287 299 I C 0.438 176.719 176.117 0.273 0.000 1.012 299 I CA -0.616 60.774 61.300 0.150 0.000 1.195 299 I CB 1.353 39.382 38.000 0.047 0.000 1.350 299 I HN -0.054 nan 8.210 nan 0.000 0.464 300 S N 5.401 121.219 115.700 0.197 0.000 2.600 300 S HA 0.168 4.638 4.470 -0.000 0.000 0.265 300 S C 0.937 175.674 174.600 0.229 0.000 1.325 300 S CA -0.685 57.645 58.200 0.217 0.000 1.002 300 S CB 1.420 64.701 63.200 0.135 0.000 0.921 300 S HN 0.596 nan 8.310 nan 0.000 0.554 301 L N 1.022 122.369 121.223 0.207 0.000 1.989 301 L HA -0.049 4.291 4.340 -0.000 0.000 0.211 301 L C 2.634 179.577 176.870 0.121 0.000 1.071 301 L CA 2.358 57.301 54.840 0.172 0.000 0.749 301 L CB -1.113 41.006 42.059 0.100 0.000 0.890 301 L HN 1.016 nan 8.230 nan 0.000 0.431 302 E N -0.976 119.275 120.200 0.086 0.000 2.110 302 E HA -0.210 4.140 4.350 -0.000 0.000 0.193 302 E C 2.074 178.732 176.600 0.097 0.000 0.988 302 E CA 1.078 57.515 56.400 0.062 0.000 0.804 302 E CB -0.172 29.551 29.700 0.038 0.000 0.745 302 E HN 0.620 nan 8.360 nan 0.000 0.458 303 A N 0.462 123.348 122.820 0.110 0.000 1.898 303 A HA -0.060 4.259 4.320 -0.000 0.000 0.216 303 A C 2.381 180.059 177.584 0.156 0.000 1.181 303 A CA 1.581 53.683 52.037 0.109 0.000 0.620 303 A CB -1.028 18.018 19.000 0.077 0.000 0.819 303 A HN 0.435 nan 8.150 nan 0.000 0.442 304 G N -0.375 108.565 108.800 0.234 0.000 2.408 304 G HA2 -0.084 3.876 3.960 -0.000 0.000 0.217 304 G HA3 -0.084 3.876 3.960 -0.000 0.000 0.217 304 G C 1.548 176.789 174.900 0.570 0.000 1.150 304 G CA 0.898 46.243 45.100 0.407 0.000 0.776 304 G HN 0.414 nan 8.290 nan 0.000 0.542 305 L N 0.602 122.041 121.223 0.360 0.000 2.056 305 L HA -0.040 4.300 4.340 -0.000 0.000 0.207 305 L C 3.410 180.437 176.870 0.262 0.000 1.078 305 L CA 1.029 56.011 54.840 0.237 0.000 0.749 305 L CB -0.380 41.689 42.059 0.017 0.000 0.901 305 L HN 0.299 nan 8.230 nan 0.000 0.433 306 A N 0.157 123.103 122.820 0.210 0.000 1.902 306 A HA -0.233 4.087 4.320 -0.000 0.000 0.217 306 A C 2.531 180.268 177.584 0.254 0.000 1.181 306 A CA 2.145 54.313 52.037 0.218 0.000 0.623 306 A CB -0.741 18.350 19.000 0.151 0.000 0.818 306 A HN 0.532 nan 8.150 nan 0.000 0.443 307 S N -1.110 114.733 115.700 0.239 0.000 2.383 307 S HA -0.131 4.339 4.470 -0.000 0.000 0.227 307 S C 1.846 176.637 174.600 0.320 0.000 1.026 307 S CA 1.826 60.167 58.200 0.234 0.000 0.981 307 S CB -1.152 62.151 63.200 0.172 0.000 0.818 307 S HN 0.470 nan 8.310 nan 0.000 0.472 308 T N 0.983 115.782 114.554 0.407 0.000 2.746 308 T HA -0.070 4.280 4.350 -0.000 0.000 0.267 308 T C 1.464 176.404 174.700 0.400 0.000 1.039 308 T CA 1.529 63.896 62.100 0.445 0.000 1.142 308 T CB -0.603 68.584 68.868 0.532 0.000 0.866 308 T HN 0.544 nan 8.240 nan 0.000 0.444 309 Y N 1.926 122.355 120.300 0.214 0.000 2.224 309 Y HA -0.128 4.422 4.550 -0.000 0.000 0.289 309 Y C 2.609 178.595 175.900 0.143 0.000 1.146 309 Y CA 1.312 59.499 58.100 0.146 0.000 1.182 309 Y CB -0.495 38.038 38.460 0.121 0.000 0.983 309 Y HN 0.078 nan 8.280 nan 0.000 0.524 310 Q N -0.612 119.228 119.800 0.067 0.000 2.119 310 Q HA -0.222 4.118 4.340 -0.000 0.000 0.201 310 Q C 2.087 178.038 176.000 -0.081 0.000 0.972 310 Q CA 2.151 57.913 55.803 -0.067 0.000 0.847 310 Q CB -0.945 27.818 28.738 0.041 0.000 0.903 310 Q HN 0.638 nan 8.270 nan 0.000 0.433 311 W N -0.238 121.008 121.300 -0.090 0.000 2.355 311 W HA -0.247 4.413 4.660 -0.000 0.000 0.309 311 W C 1.831 178.202 176.519 -0.247 0.000 1.206 311 W CA 1.906 59.178 57.345 -0.121 0.000 1.284 311 W CB -0.676 28.763 29.460 -0.036 0.000 1.145 311 W HN 0.276 nan 8.180 nan 0.000 0.502 312 F N 0.878 120.676 119.950 -0.252 0.000 2.091 312 F HA -0.273 4.254 4.527 -0.000 0.000 0.299 312 F C 2.055 177.475 175.800 -0.634 0.000 1.103 312 F CA 2.367 59.996 58.000 -0.618 0.000 1.228 312 F CB -0.960 37.518 39.000 -0.870 0.000 0.984 312 F HN -0.138 nan 8.300 nan 0.000 0.477 313 L N 0.134 120.878 121.223 -0.799 0.000 2.042 313 L HA -0.242 4.098 4.340 -0.000 0.000 0.210 313 L C 2.254 178.723 176.870 -0.669 0.000 1.076 313 L CA 1.950 56.317 54.840 -0.788 0.000 0.749 313 L CB -0.786 40.933 42.059 -0.566 0.000 0.893 313 L HN 0.226 nan 8.230 nan 0.000 0.432 314 E N -0.347 119.486 120.200 -0.613 0.000 2.427 314 E HA -0.081 4.268 4.350 -0.000 0.000 0.196 314 E C 0.321 176.529 176.600 -0.653 0.000 1.028 314 E CA 0.414 56.492 56.400 -0.538 0.000 0.864 314 E CB 0.064 29.487 29.700 -0.462 0.000 0.813 314 E HN 0.525 nan 8.360 nan 0.000 0.514 315 N N 0.485 118.657 118.700 -0.879 0.000 2.433 315 N HA 0.075 4.815 4.740 -0.000 0.000 0.270 315 N C -0.659 174.467 175.510 -0.641 0.000 1.354 315 N CA -0.132 52.427 53.050 -0.819 0.000 0.889 315 N CB 0.804 38.481 38.487 -1.349 0.000 1.285 315 N HN 0.009 nan 8.380 nan 0.000 0.503 316 Q N 0.000 119.402 119.800 -0.663 0.000 2.315 316 Q HA 0.000 4.340 4.340 -0.000 0.000 0.214 316 Q CA 0.000 55.457 55.803 -0.577 0.000 1.022 316 Q CB 0.000 28.374 28.738 -0.607 0.000 1.108 316 Q HN 0.000 nan 8.270 nan 0.000 0.481