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 1rlt_1_A DATA FIRST_RESID 3 DATA SEQUENCE VKVIVTDMDG TFLNDAKTYN QPRFMAQYQE LKKRGIKFVV ASGNQYYQLI DATA SEQUENCE SFFPELKDEI SFVAENGALV YEHGKQLFHG ELTRHESRIV IGELLKDKQL DATA SEQUENCE NFVACGLQSA YVSENAPEAF VALMAKHYHR LKPVKDYQEI DDVLFKFSLN DATA SEQUENCE LPDEQIPLVI DKLHVALDGI MKPVTSGFGF IDLIIPGLHK ANGISRLLKR DATA SEQUENCE WDLSPQNVVA IGDSGNDAEM LKMARYSFAM GNAAENIKQI ARYATDDNNH DATA SEQUENCE EGALNVIQAV LDNTYPFN 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 V HA 0.000 nan 4.120 nan 0.000 0.244 3 V C 0.000 176.099 176.094 0.008 0.000 1.182 3 V CA 0.000 62.332 62.300 0.053 0.000 1.235 3 V CB 0.000 31.737 31.823 -0.143 0.000 1.184 4 K N 2.114 122.538 120.400 0.041 0.000 2.491 4 K HA 0.459 4.780 4.320 0.001 0.000 0.211 4 K C -0.350 176.239 176.600 -0.017 0.000 1.210 4 K CA 0.386 56.670 56.287 -0.005 0.000 1.003 4 K CB 2.149 34.659 32.500 0.017 0.000 1.009 4 K HN 0.442 nan 8.250 nan 0.000 0.577 5 V N 2.222 122.162 119.914 0.043 0.000 2.777 5 V HA 0.450 4.571 4.120 0.001 0.000 0.306 5 V C -0.838 175.300 176.094 0.072 0.000 1.112 5 V CA -0.772 61.563 62.300 0.058 0.000 0.917 5 V CB 2.716 34.633 31.823 0.157 0.000 1.018 5 V HN -0.015 nan 8.190 nan 0.000 0.426 6 I N 4.584 125.181 120.570 0.045 0.000 2.382 6 I HA 0.547 4.718 4.170 0.001 0.000 0.286 6 I C -0.776 175.280 176.117 -0.101 0.000 1.002 6 I CA -0.813 60.513 61.300 0.044 0.000 1.135 6 I CB 1.981 40.060 38.000 0.133 0.000 1.288 6 I HN 0.283 nan 8.210 nan 0.000 0.448 7 V N 4.663 124.530 119.914 -0.078 0.000 2.459 7 V HA 0.524 4.645 4.120 0.001 0.000 0.295 7 V C 0.009 176.004 176.094 -0.165 0.000 1.029 7 V CA -0.420 61.761 62.300 -0.198 0.000 0.874 7 V CB 1.883 33.658 31.823 -0.080 0.000 0.985 7 V HN 0.767 nan 8.190 nan 0.000 0.438 8 T N 2.301 116.668 114.554 -0.312 0.000 2.893 8 T HA 0.427 4.778 4.350 0.001 0.000 0.293 8 T C -0.832 173.780 174.700 -0.145 0.000 1.027 8 T CA -0.472 61.535 62.100 -0.155 0.000 0.988 8 T CB 1.740 70.572 68.868 -0.059 0.000 1.043 8 T HN 0.888 nan 8.240 nan 0.000 0.461 9 D N 2.557 122.943 120.400 -0.024 0.000 2.377 9 D HA 0.350 4.990 4.640 0.001 0.000 0.245 9 D C 1.029 177.335 176.300 0.009 0.000 1.196 9 D CA -0.344 53.655 54.000 -0.001 0.000 0.962 9 D CB 0.670 41.498 40.800 0.046 0.000 1.127 9 D HN 0.315 nan 8.370 nan 0.000 0.471 10 M N -0.024 119.577 119.600 0.002 0.000 3.127 10 M HA 0.113 4.594 4.480 0.001 0.000 0.228 10 M C -0.168 176.142 176.300 0.017 0.000 1.558 10 M CA 0.351 55.635 55.300 -0.028 0.000 1.349 10 M CB -0.732 31.771 32.600 -0.162 0.000 1.098 10 M HN 0.370 nan 8.290 nan 0.000 0.582 11 D N 1.497 121.929 120.400 0.053 0.000 2.450 11 D HA 0.252 4.892 4.640 0.001 0.000 0.247 11 D C 1.057 177.421 176.300 0.106 0.000 1.162 11 D CA 1.069 55.136 54.000 0.112 0.000 0.879 11 D CB 0.541 41.478 40.800 0.228 0.000 1.163 11 D HN 0.706 nan 8.370 nan 0.000 0.472 12 G N 2.299 111.158 108.800 0.099 0.000 2.168 12 G HA2 -0.314 3.647 3.960 0.001 0.000 0.263 12 G HA3 -0.314 3.647 3.960 0.001 0.000 0.263 12 G C 0.835 175.788 174.900 0.088 0.000 0.977 12 G CA 0.993 46.148 45.100 0.091 0.000 0.659 12 G HN 0.563 nan 8.290 nan 0.000 0.533 13 T N -1.277 113.332 114.554 0.092 0.000 3.216 13 T HA 0.337 4.688 4.350 0.001 0.000 0.167 13 T C 1.428 176.197 174.700 0.115 0.000 0.905 13 T CA 0.524 62.690 62.100 0.110 0.000 1.042 13 T CB -0.189 68.753 68.868 0.124 0.000 1.787 13 T HN 0.191 nan 8.240 nan 0.000 0.355 14 F N 1.191 121.122 119.950 -0.031 0.000 2.365 14 F HA 0.248 4.776 4.527 0.001 0.000 0.300 14 F C 0.049 175.797 175.800 -0.087 0.000 1.090 14 F CA 0.645 58.598 58.000 -0.077 0.000 1.408 14 F CB 0.084 39.000 39.000 -0.140 0.000 1.060 14 F HN 0.023 nan 8.300 nan 0.000 0.534 15 L N 1.129 122.395 121.223 0.071 0.000 2.317 15 L HA 0.233 4.573 4.340 0.001 0.000 0.281 15 L C -0.046 176.844 176.870 0.035 0.000 1.024 15 L CA -0.769 54.088 54.840 0.029 0.000 0.810 15 L CB 0.916 42.959 42.059 -0.026 0.000 1.240 15 L HN 0.120 nan 8.230 nan 0.000 0.427 16 N N 0.732 119.453 118.700 0.034 0.000 2.327 16 N HA 0.075 4.815 4.740 0.001 0.000 0.257 16 N C 0.344 175.886 175.510 0.053 0.000 1.281 16 N CA -0.369 52.700 53.050 0.032 0.000 0.942 16 N CB 0.334 38.825 38.487 0.006 0.000 1.199 16 N HN 0.431 nan 8.380 nan 0.000 0.532 17 D N -0.974 119.458 120.400 0.054 0.000 2.218 17 D HA -0.096 4.545 4.640 0.001 0.000 0.204 17 D C 1.140 177.481 176.300 0.069 0.000 0.976 17 D CA 1.422 55.462 54.000 0.068 0.000 0.853 17 D CB -0.466 40.372 40.800 0.063 0.000 0.939 17 D HN 0.704 nan 8.370 nan 0.000 0.481 18 A N 0.343 123.196 122.820 0.054 0.000 2.259 18 A HA -0.006 4.315 4.320 0.001 0.000 0.208 18 A C 0.537 178.168 177.584 0.079 0.000 1.201 18 A CA 0.071 52.140 52.037 0.054 0.000 0.824 18 A CB -0.044 18.975 19.000 0.031 0.000 0.838 18 A HN -0.063 nan 8.150 nan 0.000 0.485 19 K N -0.033 120.426 120.400 0.099 0.000 3.192 19 K HA -0.137 4.184 4.320 0.001 0.000 0.278 19 K C 0.204 176.946 176.600 0.236 0.000 1.164 19 K CA 1.407 57.786 56.287 0.154 0.000 0.816 19 K CB -2.983 29.632 32.500 0.193 0.000 1.256 19 K HN 0.901 nan 8.250 nan 0.000 0.497 20 T N -2.453 112.195 114.554 0.157 0.000 2.888 20 T HA 0.830 5.181 4.350 0.001 0.000 0.288 20 T C -0.212 174.588 174.700 0.167 0.000 1.063 20 T CA -0.711 61.486 62.100 0.160 0.000 1.010 20 T CB 2.385 71.270 68.868 0.028 0.000 1.214 20 T HN 0.311 nan 8.240 nan 0.000 0.533 21 Y N -1.206 119.063 120.300 -0.051 0.000 2.625 21 Y HA 0.635 5.185 4.550 0.001 0.000 0.338 21 Y C -0.628 175.208 175.900 -0.107 0.000 1.123 21 Y CA -1.458 56.546 58.100 -0.159 0.000 1.046 21 Y CB 1.037 39.300 38.460 -0.328 0.000 1.299 21 Y HN 0.585 nan 8.280 nan 0.000 0.464 22 N N 2.483 121.148 118.700 -0.059 0.000 2.434 22 N HA 0.031 4.772 4.740 0.001 0.000 0.273 22 N C 0.352 175.841 175.510 -0.035 0.000 1.210 22 N CA 0.599 53.604 53.050 -0.075 0.000 0.992 22 N CB 0.611 39.091 38.487 -0.010 0.000 1.355 22 N HN 0.915 nan 8.380 nan 0.000 0.495 23 Q N 2.391 122.038 119.800 -0.255 0.000 2.050 23 Q HA -0.099 4.241 4.340 0.001 0.000 0.202 23 Q C -0.784 175.263 176.000 0.078 0.000 0.980 23 Q CA 1.416 57.148 55.803 -0.118 0.000 0.840 23 Q CB -0.495 28.078 28.738 -0.275 0.000 0.898 23 Q HN 0.513 nan 8.270 nan 0.000 0.424 24 P HA -0.189 nan 4.420 nan 0.000 0.215 24 P C 1.006 178.335 177.300 0.048 0.000 1.153 24 P CA 1.219 64.333 63.100 0.024 0.000 0.853 24 P CB -0.068 31.628 31.700 -0.006 0.000 0.788 25 R N -1.250 119.286 120.500 0.060 0.000 2.066 25 R HA -0.146 4.195 4.340 0.001 0.000 0.232 25 R C 2.209 178.575 176.300 0.109 0.000 1.131 25 R CA 1.408 57.546 56.100 0.064 0.000 0.955 25 R CB -0.955 29.378 30.300 0.055 0.000 0.851 25 R HN 0.091 nan 8.270 nan 0.000 0.432 26 F N 0.743 120.743 119.950 0.084 0.000 2.171 26 F HA -0.185 4.343 4.527 0.001 0.000 0.300 26 F C 2.111 177.989 175.800 0.129 0.000 1.090 26 F CA 1.285 59.365 58.000 0.133 0.000 1.293 26 F CB -0.112 39.071 39.000 0.305 0.000 1.013 26 F HN 0.011 nan 8.300 nan 0.000 0.486 27 M N 0.480 120.094 119.600 0.025 0.000 2.108 27 M HA -0.156 4.325 4.480 0.001 0.000 0.261 27 M C 2.512 178.746 176.300 -0.111 0.000 1.066 27 M CA 1.714 56.978 55.300 -0.059 0.000 1.107 27 M CB -1.794 30.849 32.600 0.072 0.000 1.356 27 M HN 0.333 nan 8.290 nan 0.000 0.406 28 A N -0.391 122.382 122.820 -0.079 0.000 1.873 28 A HA -0.205 4.116 4.320 0.001 0.000 0.215 28 A C 2.048 179.544 177.584 -0.146 0.000 1.186 28 A CA 1.516 53.501 52.037 -0.086 0.000 0.616 28 A CB -0.671 18.298 19.000 -0.052 0.000 0.823 28 A HN 0.609 nan 8.150 nan 0.000 0.442 29 Q N -1.854 117.839 119.800 -0.178 0.000 2.061 29 Q HA -0.239 4.102 4.340 0.001 0.000 0.204 29 Q C 2.060 177.873 176.000 -0.311 0.000 0.984 29 Q CA 1.908 57.586 55.803 -0.210 0.000 0.846 29 Q CB -0.456 28.185 28.738 -0.162 0.000 0.902 29 Q HN 0.807 nan 8.270 nan 0.000 0.421 30 Y N 1.770 121.682 120.300 -0.647 0.000 2.193 30 Y HA -0.292 4.258 4.550 0.001 0.000 0.285 30 Y C 2.236 177.937 175.900 -0.332 0.000 1.166 30 Y CA 1.609 59.330 58.100 -0.631 0.000 1.181 30 Y CB -0.080 37.845 38.460 -0.892 0.000 0.976 30 Y HN 0.088 nan 8.280 nan 0.000 0.520 31 Q N 0.257 119.842 119.800 -0.358 0.000 2.135 31 Q HA -0.183 4.158 4.340 0.001 0.000 0.204 31 Q C 2.100 177.907 176.000 -0.322 0.000 0.981 31 Q CA 1.610 57.221 55.803 -0.321 0.000 0.856 31 Q CB -0.331 28.317 28.738 -0.151 0.000 0.902 31 Q HN 0.547 nan 8.270 nan 0.000 0.425 32 E N 0.284 120.323 120.200 -0.268 0.000 2.152 32 E HA -0.022 4.329 4.350 0.001 0.000 0.192 32 E C 2.203 178.653 176.600 -0.251 0.000 0.983 32 E CA 0.302 56.572 56.400 -0.216 0.000 0.818 32 E CB -0.025 29.576 29.700 -0.164 0.000 0.758 32 E HN 0.337 nan 8.360 nan 0.000 0.467 33 L N 0.659 121.689 121.223 -0.323 0.000 2.027 33 L HA -0.137 4.204 4.340 0.001 0.000 0.206 33 L C 2.685 179.346 176.870 -0.350 0.000 1.074 33 L CA 1.167 55.828 54.840 -0.298 0.000 0.745 33 L CB -0.386 41.517 42.059 -0.260 0.000 0.898 33 L HN 0.055 nan 8.230 nan 0.000 0.433 34 K N 0.956 121.022 120.400 -0.557 0.000 2.032 34 K HA -0.270 4.051 4.320 0.001 0.000 0.209 34 K C 2.241 178.680 176.600 -0.269 0.000 1.048 34 K CA 1.739 57.747 56.287 -0.465 0.000 0.927 34 K CB -0.064 32.077 32.500 -0.598 0.000 0.712 34 K HN 0.086 nan 8.250 nan 0.000 0.441 35 K N 0.641 120.893 120.400 -0.246 0.000 2.113 35 K HA -0.156 4.164 4.320 0.001 0.000 0.208 35 K C 1.723 178.240 176.600 -0.139 0.000 1.047 35 K CA 1.476 57.665 56.287 -0.163 0.000 0.928 35 K CB 0.046 32.459 32.500 -0.146 0.000 0.716 35 K HN 0.159 nan 8.250 nan 0.000 0.446 36 R N -1.034 119.374 120.500 -0.155 0.000 2.310 36 R HA 0.062 4.402 4.340 0.001 0.000 0.202 36 R C 0.944 177.170 176.300 -0.123 0.000 0.933 36 R CA 0.537 56.561 56.100 -0.127 0.000 1.054 36 R CB 0.433 30.655 30.300 -0.129 0.000 0.985 36 R HN 0.492 nan 8.270 nan 0.000 0.489 37 G N 1.653 110.367 108.800 -0.142 0.000 2.162 37 G HA2 -0.285 3.675 3.960 0.001 0.000 0.260 37 G HA3 -0.285 3.675 3.960 0.001 0.000 0.260 37 G C 0.219 175.025 174.900 -0.157 0.000 0.976 37 G CA -0.063 44.954 45.100 -0.139 0.000 0.655 37 G HN 0.262 nan 8.290 nan 0.000 0.533 38 I N 0.905 121.382 120.570 -0.155 0.000 2.441 38 I HA 0.273 4.444 4.170 0.001 0.000 0.287 38 I C 0.858 176.895 176.117 -0.134 0.000 1.049 38 I CA -0.267 60.950 61.300 -0.138 0.000 1.381 38 I CB 0.917 38.846 38.000 -0.118 0.000 1.409 38 I HN -0.015 nan 8.210 nan 0.000 0.523 39 K N 5.359 125.660 120.400 -0.166 0.000 2.118 39 K HA 0.411 4.732 4.320 0.001 0.000 0.264 39 K C -0.950 175.677 176.600 0.045 0.000 1.000 39 K CA -0.453 55.734 56.287 -0.166 0.000 0.929 39 K CB 1.272 33.434 32.500 -0.563 0.000 1.021 39 K HN 0.327 nan 8.250 nan 0.000 0.463 40 F N 2.246 122.176 119.950 -0.035 0.000 2.449 40 F HA 0.374 4.901 4.527 0.001 0.000 0.342 40 F C -1.132 174.583 175.800 -0.142 0.000 1.127 40 F CA -0.735 57.246 58.000 -0.031 0.000 0.975 40 F CB 1.091 40.134 39.000 0.072 0.000 1.146 40 F HN 0.096 nan 8.300 nan 0.000 0.444 41 V N 6.149 125.566 119.914 -0.827 0.000 2.735 41 V HA 0.524 4.644 4.120 0.001 0.000 0.310 41 V C -0.891 174.636 176.094 -0.945 0.000 1.061 41 V CA -0.989 60.904 62.300 -0.678 0.000 0.913 41 V CB 1.810 33.495 31.823 -0.230 0.000 1.005 41 V HN 0.516 nan 8.190 nan 0.000 0.428 42 V N 3.283 122.718 119.914 -0.799 0.000 2.347 42 V HA 0.742 4.862 4.120 0.001 0.000 0.280 42 V C 0.360 176.301 176.094 -0.255 0.000 1.021 42 V CA -0.399 61.547 62.300 -0.590 0.000 0.847 42 V CB 1.449 32.931 31.823 -0.567 0.000 0.990 42 V HN 1.012 nan 8.190 nan 0.000 0.444 43 A N 4.023 126.736 122.820 -0.178 0.000 2.267 43 A HA 0.830 5.151 4.320 0.001 0.000 0.315 43 A C -0.104 177.469 177.584 -0.018 0.000 1.297 43 A CA -0.319 51.681 52.037 -0.062 0.000 0.865 43 A CB 1.167 20.135 19.000 -0.052 0.000 1.165 43 A HN 0.800 nan 8.150 nan 0.000 0.513 44 S N 1.278 116.994 115.700 0.027 0.000 2.556 44 S HA 0.593 5.064 4.470 0.001 0.000 0.271 44 S C 0.973 175.621 174.600 0.079 0.000 1.135 44 S CA 0.207 58.436 58.200 0.049 0.000 0.858 44 S CB 1.359 64.581 63.200 0.037 0.000 1.114 44 S HN 1.245 nan 8.310 nan 0.000 0.468 45 G N 2.247 111.107 108.800 0.102 0.000 2.598 45 G HA2 0.027 3.988 3.960 0.001 0.000 0.215 45 G HA3 0.027 3.988 3.960 0.001 0.000 0.215 45 G C 0.477 175.462 174.900 0.143 0.000 1.131 45 G CA 0.017 45.196 45.100 0.132 0.000 0.785 45 G HN 0.645 nan 8.290 nan 0.000 0.539 46 N N 0.566 119.326 118.700 0.101 0.000 2.399 46 N HA 0.083 4.824 4.740 0.001 0.000 0.250 46 N C 0.266 175.742 175.510 -0.058 0.000 1.272 46 N CA -0.107 52.929 53.050 -0.023 0.000 0.928 46 N CB 0.467 38.951 38.487 -0.005 0.000 1.158 46 N HN 0.246 nan 8.380 nan 0.000 0.463 47 Q N 0.358 120.030 119.800 -0.212 0.000 2.364 47 Q HA -0.093 4.248 4.340 0.001 0.000 0.267 47 Q C 0.658 176.637 176.000 -0.036 0.000 0.999 47 Q CA -0.092 55.716 55.803 0.009 0.000 0.886 47 Q CB 0.402 29.199 28.738 0.098 0.000 1.243 47 Q HN 0.614 nan 8.270 nan 0.000 0.415 48 Y N 4.448 124.670 120.300 -0.129 0.000 2.151 48 Y HA -0.335 4.215 4.550 0.001 0.000 0.284 48 Y C 0.831 176.419 175.900 -0.521 0.000 1.166 48 Y CA 2.118 59.978 58.100 -0.401 0.000 1.163 48 Y CB -0.157 37.970 38.460 -0.556 0.000 0.974 48 Y HN 0.773 nan 8.280 nan 0.000 0.511 49 Y N 0.287 120.441 120.300 -0.244 0.000 2.352 49 Y HA -0.230 4.321 4.550 0.001 0.000 0.292 49 Y C 2.567 178.224 175.900 -0.405 0.000 1.136 49 Y CA 1.255 59.166 58.100 -0.314 0.000 1.227 49 Y CB -0.371 38.052 38.460 -0.062 0.000 0.991 49 Y HN 0.394 nan 8.280 nan 0.000 0.545 50 Q N 0.091 119.671 119.800 -0.367 0.000 2.212 50 Q HA -0.041 4.300 4.340 0.001 0.000 0.199 50 Q C 1.627 177.437 176.000 -0.317 0.000 0.950 50 Q CA 1.254 56.570 55.803 -0.810 0.000 0.863 50 Q CB -0.737 27.459 28.738 -0.904 0.000 0.944 50 Q HN 0.469 nan 8.270 nan 0.000 0.465 51 L N 1.058 122.149 121.223 -0.221 0.000 2.017 51 L HA -0.125 4.215 4.340 0.001 0.000 0.208 51 L C 2.569 179.460 176.870 0.036 0.000 1.073 51 L CA 1.682 56.523 54.840 0.002 0.000 0.745 51 L CB -0.762 41.258 42.059 -0.065 0.000 0.894 51 L HN 0.460 nan 8.230 nan 0.000 0.432 52 I N -2.697 117.586 120.570 -0.478 0.000 2.756 52 I HA -0.160 4.011 4.170 0.001 0.000 0.262 52 I C 2.582 178.644 176.117 -0.091 0.000 1.225 52 I CA 1.291 62.366 61.300 -0.374 0.000 1.472 52 I CB -0.492 37.043 38.000 -0.776 0.000 1.094 52 I HN 0.231 nan 8.210 nan 0.000 0.454 53 S N 1.064 116.675 115.700 -0.148 0.000 2.474 53 S HA -0.032 4.438 4.470 0.001 0.000 0.235 53 S C 1.552 175.987 174.600 -0.276 0.000 0.997 53 S CA 0.650 58.738 58.200 -0.186 0.000 0.949 53 S CB -0.886 62.189 63.200 -0.209 0.000 0.766 53 S HN 0.569 nan 8.310 nan 0.000 0.517 54 F N 0.316 120.201 119.950 -0.109 0.000 2.743 54 F HA 0.414 4.941 4.527 0.001 0.000 0.297 54 F C 0.240 175.719 175.800 -0.536 0.000 1.131 54 F CA -0.185 57.644 58.000 -0.286 0.000 1.426 54 F CB 0.159 38.891 39.000 -0.447 0.000 1.116 54 F HN 0.164 nan 8.300 nan 0.000 0.583 55 F N -0.609 119.483 119.950 0.236 0.000 2.623 55 F HA 0.351 4.878 4.527 0.001 0.000 0.361 55 F C -1.931 173.941 175.800 0.120 0.000 1.469 55 F CA -2.176 55.944 58.000 0.201 0.000 1.126 55 F CB -0.083 39.031 39.000 0.190 0.000 1.221 55 F HN -0.193 nan 8.300 nan 0.000 0.536 56 P HA -0.193 nan 4.420 nan 0.000 0.216 56 P C 1.019 178.385 177.300 0.110 0.000 1.150 56 P CA 1.675 64.830 63.100 0.091 0.000 0.843 56 P CB 0.265 31.983 31.700 0.031 0.000 0.787 57 E N -1.494 118.785 120.200 0.133 0.000 2.442 57 E HA 0.102 4.452 4.350 0.001 0.000 0.195 57 E C 1.315 177.986 176.600 0.117 0.000 1.030 57 E CA 0.357 56.825 56.400 0.114 0.000 0.869 57 E CB -0.038 29.725 29.700 0.105 0.000 0.857 57 E HN 0.289 nan 8.360 nan 0.000 0.505 58 L N 0.290 121.604 121.223 0.151 0.000 3.086 58 L HA 0.140 4.480 4.340 0.001 0.000 0.274 58 L C 1.954 178.883 176.870 0.098 0.000 1.184 58 L CA -0.167 54.710 54.840 0.062 0.000 1.002 58 L CB 0.205 42.219 42.059 -0.074 0.000 1.383 58 L HN -0.067 nan 8.230 nan 0.000 0.582 59 K N 1.280 121.804 120.400 0.207 0.000 2.144 59 K HA -0.257 4.064 4.320 0.001 0.000 0.209 59 K C 0.644 177.398 176.600 0.256 0.000 1.047 59 K CA 2.071 58.523 56.287 0.275 0.000 0.927 59 K CB 0.032 32.610 32.500 0.129 0.000 0.716 59 K HN 0.337 nan 8.250 nan 0.000 0.454 60 D N 0.022 120.509 120.400 0.146 0.000 2.350 60 D HA 0.006 4.647 4.640 0.001 0.000 0.213 60 D C 1.281 177.528 176.300 -0.089 0.000 1.031 60 D CA 0.366 54.445 54.000 0.131 0.000 0.861 60 D CB 0.428 41.323 40.800 0.159 0.000 0.926 60 D HN 0.461 nan 8.370 nan 0.000 0.520 61 E N 0.356 120.454 120.200 -0.170 0.000 2.110 61 E HA 0.083 4.434 4.350 0.001 0.000 0.193 61 E C 1.343 177.721 176.600 -0.370 0.000 0.950 61 E CA 0.015 56.140 56.400 -0.459 0.000 0.840 61 E CB 0.593 30.240 29.700 -0.089 0.000 0.809 61 E HN 0.284 nan 8.360 nan 0.000 0.465 62 I N -0.681 119.779 120.570 -0.184 0.000 3.211 62 I HA 0.232 4.403 4.170 0.001 0.000 0.297 62 I C 0.054 176.065 176.117 -0.176 0.000 1.095 62 I CA -0.604 60.586 61.300 -0.183 0.000 1.239 62 I CB 1.099 38.903 38.000 -0.327 0.000 1.455 62 I HN -0.233 nan 8.210 nan 0.000 0.630 63 S N 1.288 116.853 115.700 -0.226 0.000 2.621 63 S HA 0.741 5.211 4.470 0.001 0.000 0.302 63 S C -0.929 173.422 174.600 -0.416 0.000 1.093 63 S CA -0.360 57.810 58.200 -0.049 0.000 1.017 63 S CB 1.363 64.697 63.200 0.224 0.000 1.077 63 S HN 0.436 nan 8.310 nan 0.000 0.517 64 F N 0.384 120.385 119.950 0.085 0.000 2.556 64 F HA 0.505 5.032 4.527 0.001 0.000 0.314 64 F C -0.444 175.398 175.800 0.070 0.000 1.106 64 F CA -0.929 57.097 58.000 0.044 0.000 0.911 64 F CB 1.592 40.661 39.000 0.115 0.000 1.190 64 F HN 0.159 nan 8.300 nan 0.000 0.448 65 V N 3.365 123.384 119.914 0.175 0.000 2.266 65 V HA 0.696 4.816 4.120 0.001 0.000 0.271 65 V C 0.163 176.332 176.094 0.126 0.000 1.032 65 V CA -0.535 61.831 62.300 0.111 0.000 0.806 65 V CB 0.465 32.303 31.823 0.024 0.000 1.052 65 V HN 0.913 nan 8.190 nan 0.000 0.449 66 A N 2.934 125.848 122.820 0.158 0.000 2.247 66 A HA 0.757 5.078 4.320 0.001 0.000 0.313 66 A C 0.723 178.345 177.584 0.064 0.000 1.109 66 A CA -0.376 51.738 52.037 0.128 0.000 0.890 66 A CB 0.275 19.380 19.000 0.176 0.000 1.239 66 A HN 0.745 nan 8.150 nan 0.000 0.506 67 E N 0.629 120.883 120.200 0.090 0.000 2.328 67 E HA -0.240 4.111 4.350 0.001 0.000 0.233 67 E C -0.062 176.580 176.600 0.069 0.000 1.219 67 E CA 0.932 57.393 56.400 0.103 0.000 0.717 67 E CB -1.558 28.145 29.700 0.005 0.000 1.210 67 E HN 0.770 nan 8.360 nan 0.000 0.381 68 N N -1.393 117.359 118.700 0.087 0.000 2.713 68 N HA -0.292 4.448 4.740 0.001 0.000 0.251 68 N C 0.861 176.409 175.510 0.064 0.000 1.117 68 N CA 2.512 55.613 53.050 0.085 0.000 0.770 68 N CB -1.085 37.467 38.487 0.109 0.000 1.137 68 N HN 0.847 nan 8.380 nan 0.000 0.566 69 G N -2.789 106.030 108.800 0.032 0.000 2.260 69 G HA2 -0.064 3.896 3.960 0.001 0.000 0.179 69 G HA3 -0.064 3.896 3.960 0.001 0.000 0.179 69 G C 0.832 175.730 174.900 -0.004 0.000 1.002 69 G CA 0.717 45.827 45.100 0.015 0.000 0.677 69 G HN 0.814 nan 8.290 nan 0.000 0.486 70 A N -0.490 122.261 122.820 -0.114 0.000 2.067 70 A HA 0.673 4.994 4.320 0.001 0.000 0.217 70 A C 0.952 178.295 177.584 -0.401 0.000 1.156 70 A CA 1.134 52.980 52.037 -0.317 0.000 0.683 70 A CB 0.141 18.700 19.000 -0.736 0.000 0.808 70 A HN 0.845 nan 8.150 nan 0.000 0.455 71 L N 0.504 121.590 121.223 -0.228 0.000 2.436 71 L HA 0.547 4.888 4.340 0.001 0.000 0.268 71 L C -1.859 175.065 176.870 0.089 0.000 0.974 71 L CA -0.675 54.113 54.840 -0.088 0.000 0.826 71 L CB 2.411 44.433 42.059 -0.062 0.000 1.291 71 L HN -0.053 nan 8.230 nan 0.000 0.406 72 V N 3.876 123.859 119.914 0.114 0.000 2.577 72 V HA 0.429 4.549 4.120 0.001 0.000 0.303 72 V C -1.310 174.828 176.094 0.074 0.000 1.042 72 V CA -0.612 61.768 62.300 0.134 0.000 0.872 72 V CB 1.944 33.813 31.823 0.077 0.000 0.998 72 V HN 0.470 nan 8.190 nan 0.000 0.423 73 Y N 2.232 122.572 120.300 0.065 0.000 2.352 73 Y HA 0.563 5.113 4.550 0.001 0.000 0.339 73 Y C 0.323 176.320 175.900 0.161 0.000 0.992 73 Y CA -0.586 57.561 58.100 0.079 0.000 1.100 73 Y CB 1.893 40.412 38.460 0.098 0.000 1.192 73 Y HN 0.538 nan 8.280 nan 0.000 0.458 74 E N 3.730 124.078 120.200 0.248 0.000 2.145 74 E HA 0.134 4.484 4.350 0.001 0.000 0.262 74 E C -0.527 176.312 176.600 0.398 0.000 0.883 74 E CA -0.354 56.215 56.400 0.281 0.000 0.748 74 E CB 0.375 30.158 29.700 0.139 0.000 1.140 74 E HN 0.811 nan 8.360 nan 0.000 0.417 75 H N 3.295 122.557 119.070 0.319 0.000 2.626 75 H HA -0.278 4.279 4.556 0.001 0.000 0.317 75 H C 0.807 176.294 175.328 0.264 0.000 1.140 75 H CA 1.775 57.986 56.048 0.271 0.000 1.134 75 H CB -1.049 28.852 29.762 0.231 0.000 1.486 75 H HN 0.953 nan 8.280 nan 0.000 0.417 76 G N -0.123 108.927 108.800 0.416 0.000 2.241 76 G HA2 -0.277 3.684 3.960 0.001 0.000 0.244 76 G HA3 -0.277 3.684 3.960 0.001 0.000 0.244 76 G C 0.298 175.447 174.900 0.416 0.000 0.998 76 G CA 0.521 45.862 45.100 0.402 0.000 0.621 76 G HN 0.520 nan 8.290 nan 0.000 0.519 77 K N 0.782 121.368 120.400 0.309 0.000 2.182 77 K HA 0.422 4.743 4.320 0.001 0.000 0.262 77 K C 0.241 176.707 176.600 -0.224 0.000 0.957 77 K CA -0.600 55.746 56.287 0.098 0.000 0.842 77 K CB 1.610 34.152 32.500 0.070 0.000 1.099 77 K HN 0.294 nan 8.250 nan 0.000 0.438 78 Q N 3.111 122.528 119.800 -0.637 0.000 2.274 78 Q HA -0.041 4.300 4.340 0.001 0.000 0.280 78 Q C 0.233 175.984 176.000 -0.414 0.000 1.047 78 Q CA 0.026 55.195 55.803 -1.057 0.000 0.907 78 Q CB 0.613 28.836 28.738 -0.858 0.000 1.171 78 Q HN 0.535 nan 8.270 nan 0.000 0.381 79 L N 6.256 127.297 121.223 -0.302 0.000 2.362 79 L HA 0.442 4.783 4.340 0.001 0.000 0.204 79 L C -0.649 176.225 176.870 0.007 0.000 1.060 79 L CA 1.045 55.822 54.840 -0.106 0.000 0.827 79 L CB 0.462 42.477 42.059 -0.072 0.000 1.027 79 L HN 0.693 nan 8.230 nan 0.000 0.474 80 F N -0.145 119.697 119.950 -0.180 0.000 2.693 80 F HA 0.533 5.061 4.527 0.001 0.000 0.309 80 F C -1.511 174.231 175.800 -0.098 0.000 1.129 80 F CA -0.637 57.261 58.000 -0.170 0.000 0.948 80 F CB 1.076 39.976 39.000 -0.167 0.000 1.315 80 F HN 0.305 nan 8.300 nan 0.000 0.447 81 H N 1.461 119.778 119.070 -1.255 0.000 3.087 81 H HA 0.665 5.222 4.556 0.001 0.000 0.348 81 H C -0.566 174.102 175.328 -1.100 0.000 1.092 81 H CA -0.714 54.814 56.048 -0.867 0.000 1.285 81 H CB 0.800 30.404 29.762 -0.264 0.000 1.875 81 H HN 0.846 nan 8.280 nan 0.000 0.512 82 G N 1.094 109.553 108.800 -0.568 0.000 2.535 82 G HA2 0.541 4.501 3.960 0.001 0.000 0.282 82 G HA3 0.541 4.501 3.960 0.001 0.000 0.282 82 G C -0.834 174.181 174.900 0.193 0.000 1.350 82 G CA -0.328 44.651 45.100 -0.202 0.000 1.039 82 G HN 1.077 nan 8.290 nan 0.000 0.509 83 E N -1.770 118.540 120.200 0.183 0.000 2.472 83 E HA 0.277 4.628 4.350 0.001 0.000 0.290 83 E C -1.646 175.040 176.600 0.144 0.000 1.059 83 E CA -0.832 55.696 56.400 0.212 0.000 0.861 83 E CB 0.520 30.331 29.700 0.185 0.000 1.213 83 E HN 0.355 nan 8.360 nan 0.000 0.425 84 L N 2.289 123.594 121.223 0.137 0.000 2.375 84 L HA 0.431 4.771 4.340 0.001 0.000 0.271 84 L C 0.928 177.850 176.870 0.086 0.000 1.107 84 L CA -0.509 54.404 54.840 0.122 0.000 0.806 84 L CB 1.336 43.489 42.059 0.155 0.000 1.146 84 L HN 0.809 nan 8.230 nan 0.000 0.447 85 T N -1.457 113.139 114.554 0.071 0.000 2.813 85 T HA 0.154 4.504 4.350 0.001 0.000 0.297 85 T C 1.342 176.077 174.700 0.058 0.000 1.036 85 T CA -0.652 61.470 62.100 0.037 0.000 1.044 85 T CB 0.871 69.743 68.868 0.006 0.000 0.993 85 T HN 0.450 nan 8.240 nan 0.000 0.535 86 R N 0.358 120.875 120.500 0.029 0.000 2.105 86 R HA -0.108 4.233 4.340 0.001 0.000 0.239 86 R C 2.254 178.666 176.300 0.187 0.000 1.135 86 R CA 1.917 58.065 56.100 0.081 0.000 0.967 86 R CB -1.166 29.169 30.300 0.058 0.000 0.861 86 R HN 0.844 nan 8.270 nan 0.000 0.442 87 H N -0.192 118.895 119.070 0.028 0.000 2.363 87 H HA -0.015 4.541 4.556 0.001 0.000 0.301 87 H C 1.936 177.280 175.328 0.026 0.000 1.074 87 H CA 0.706 56.767 56.048 0.022 0.000 1.354 87 H CB 0.262 30.033 29.762 0.015 0.000 1.397 87 H HN 0.350 nan 8.280 nan 0.000 0.516 88 E N 0.616 120.917 120.200 0.168 0.000 2.058 88 E HA -0.170 4.180 4.350 0.001 0.000 0.194 88 E C 2.543 179.207 176.600 0.107 0.000 0.997 88 E CA 1.510 57.977 56.400 0.112 0.000 0.801 88 E CB 0.006 29.768 29.700 0.104 0.000 0.746 88 E HN 0.407 nan 8.360 nan 0.000 0.450 89 S N 1.024 116.808 115.700 0.140 0.000 2.368 89 S HA -0.178 4.293 4.470 0.001 0.000 0.224 89 S C 2.038 176.707 174.600 0.114 0.000 1.029 89 S CA 0.787 59.095 58.200 0.181 0.000 0.988 89 S CB -0.209 63.110 63.200 0.198 0.000 0.838 89 S HN 0.118 nan 8.310 nan 0.000 0.462 90 R N 1.084 121.639 120.500 0.092 0.000 2.083 90 R HA -0.050 4.290 4.340 0.001 0.000 0.237 90 R C 2.292 178.589 176.300 -0.005 0.000 1.137 90 R CA 1.873 58.002 56.100 0.049 0.000 0.951 90 R CB -0.643 29.678 30.300 0.036 0.000 0.851 90 R HN 0.567 nan 8.270 nan 0.000 0.434 91 I N 0.208 120.771 120.570 -0.011 0.000 2.099 91 I HA -0.295 3.875 4.170 0.001 0.000 0.239 91 I C 2.466 178.520 176.117 -0.104 0.000 1.066 91 I CA 1.268 62.538 61.300 -0.049 0.000 1.324 91 I CB -0.400 37.583 38.000 -0.029 0.000 1.037 91 I HN -0.009 nan 8.210 nan 0.000 0.401 92 V N 1.285 121.125 119.914 -0.123 0.000 2.252 92 V HA -0.313 3.808 4.120 0.001 0.000 0.249 92 V C 2.337 178.173 176.094 -0.431 0.000 1.056 92 V CA 2.145 64.278 62.300 -0.278 0.000 1.022 92 V CB -0.534 31.098 31.823 -0.318 0.000 0.641 92 V HN 0.339 nan 8.190 nan 0.000 0.445 93 I N 0.665 121.025 120.570 -0.351 0.000 2.208 93 I HA -0.192 3.979 4.170 0.001 0.000 0.245 93 I C 2.622 178.604 176.117 -0.226 0.000 1.097 93 I CA 1.765 62.864 61.300 -0.335 0.000 1.363 93 I CB -1.001 36.982 38.000 -0.029 0.000 1.051 93 I HN 0.425 nan 8.210 nan 0.000 0.413 94 G N 0.257 108.978 108.800 -0.131 0.000 2.440 94 G HA2 -0.319 3.642 3.960 0.001 0.000 0.218 94 G HA3 -0.319 3.642 3.960 0.001 0.000 0.218 94 G C 1.533 176.357 174.900 -0.127 0.000 1.154 94 G CA 1.010 46.056 45.100 -0.090 0.000 0.767 94 G HN 0.322 nan 8.290 nan 0.000 0.552 95 E N 0.534 120.628 120.200 -0.175 0.000 2.047 95 E HA -0.016 4.335 4.350 0.001 0.000 0.191 95 E C 2.586 179.052 176.600 -0.224 0.000 0.987 95 E CA 0.679 56.972 56.400 -0.177 0.000 0.799 95 E CB -0.484 29.106 29.700 -0.183 0.000 0.752 95 E HN 0.431 nan 8.360 nan 0.000 0.449 96 L N -0.247 120.754 121.223 -0.370 0.000 2.046 96 L HA -0.173 4.168 4.340 0.001 0.000 0.208 96 L C 2.182 178.897 176.870 -0.258 0.000 1.077 96 L CA 0.611 55.170 54.840 -0.468 0.000 0.747 96 L CB -0.471 40.962 42.059 -1.043 0.000 0.896 96 L HN 0.217 nan 8.230 nan 0.000 0.432 97 L N -0.049 121.072 121.223 -0.170 0.000 2.450 97 L HA -0.161 4.180 4.340 0.001 0.000 0.224 97 L C 2.307 179.171 176.870 -0.011 0.000 1.149 97 L CA 1.485 56.323 54.840 -0.003 0.000 0.816 97 L CB -0.796 41.294 42.059 0.051 0.000 0.932 97 L HN 0.160 nan 8.230 nan 0.000 0.449 98 K N -0.940 119.428 120.400 -0.053 0.000 2.283 98 K HA -0.103 4.217 4.320 0.001 0.000 0.202 98 K C 0.515 177.099 176.600 -0.026 0.000 1.048 98 K CA 0.546 56.810 56.287 -0.037 0.000 0.948 98 K CB -0.003 32.465 32.500 -0.053 0.000 0.742 98 K HN 0.148 nan 8.250 nan 0.000 0.458 99 D N 1.586 121.966 120.400 -0.033 0.000 2.500 99 D HA 0.040 4.681 4.640 0.001 0.000 0.219 99 D C -0.157 176.147 176.300 0.008 0.000 1.137 99 D CA -0.021 53.968 54.000 -0.019 0.000 0.946 99 D CB 0.453 41.233 40.800 -0.034 0.000 1.022 99 D HN -0.048 nan 8.370 nan 0.000 0.518 100 K N 1.909 122.317 120.400 0.014 0.000 2.687 100 K HA -0.126 4.195 4.320 0.001 0.000 0.197 100 K C 0.965 177.578 176.600 0.022 0.000 1.018 100 K CA 0.385 56.688 56.287 0.027 0.000 1.035 100 K CB 0.363 32.876 32.500 0.022 0.000 0.834 100 K HN 0.250 nan 8.250 nan 0.000 0.496 101 Q N 0.289 120.096 119.800 0.012 0.000 2.211 101 Q HA 0.156 4.497 4.340 0.001 0.000 0.242 101 Q C -0.480 175.513 176.000 -0.012 0.000 0.825 101 Q CA -0.126 55.678 55.803 0.001 0.000 0.951 101 Q CB 0.652 29.390 28.738 -0.000 0.000 1.130 101 Q HN 0.197 nan 8.270 nan 0.000 0.496 102 L N 1.675 122.900 121.223 0.003 0.000 2.326 102 L HA 0.434 4.775 4.340 0.001 0.000 0.278 102 L C -1.053 175.824 176.870 0.013 0.000 1.092 102 L CA 0.075 54.915 54.840 0.001 0.000 0.810 102 L CB 0.813 42.883 42.059 0.018 0.000 1.153 102 L HN 0.063 nan 8.230 nan 0.000 0.439 103 N N 5.331 123.941 118.700 -0.150 0.000 2.362 103 N HA 0.625 5.366 4.740 0.001 0.000 0.298 103 N C -1.152 174.237 175.510 -0.202 0.000 1.048 103 N CA -0.121 52.710 53.050 -0.364 0.000 0.858 103 N CB 1.922 39.798 38.487 -1.019 0.000 1.218 103 N HN 0.565 nan 8.380 nan 0.000 0.488 104 F N -1.783 118.151 119.950 -0.027 0.000 2.741 104 F HA 0.672 5.199 4.527 0.001 0.000 0.313 104 F C -1.694 174.347 175.800 0.402 0.000 1.153 104 F CA -1.016 57.113 58.000 0.215 0.000 0.931 104 F CB 0.839 39.866 39.000 0.045 0.000 1.335 104 F HN 0.063 nan 8.300 nan 0.000 0.460 105 V N 1.759 121.968 119.914 0.492 0.000 2.604 105 V HA 0.813 4.933 4.120 0.001 0.000 0.305 105 V C -0.272 176.058 176.094 0.394 0.000 1.043 105 V CA -0.634 61.822 62.300 0.260 0.000 0.888 105 V CB 1.506 33.298 31.823 -0.053 0.000 0.995 105 V HN 1.156 nan 8.190 nan 0.000 0.429 106 A N 3.564 126.595 122.820 0.351 0.000 2.260 106 A HA 0.566 4.887 4.320 0.001 0.000 0.308 106 A C -0.195 177.382 177.584 -0.012 0.000 1.254 106 A CA -0.299 51.835 52.037 0.161 0.000 0.874 106 A CB 0.167 19.436 19.000 0.449 0.000 1.153 106 A HN 0.892 nan 8.150 nan 0.000 0.527 107 C N 2.903 122.069 119.300 -0.222 0.000 2.255 107 C HA 0.745 5.206 4.460 0.001 0.000 0.326 107 C C 1.098 175.901 174.990 -0.312 0.000 1.258 107 C CA -0.426 58.532 59.018 -0.102 0.000 1.676 107 C CB -0.007 27.821 27.740 0.147 0.000 2.314 107 C HN 1.001 nan 8.230 nan 0.000 0.509 108 G N 1.495 110.146 108.800 -0.249 0.000 2.568 108 G HA2 0.522 4.483 3.960 0.001 0.000 0.313 108 G HA3 0.522 4.483 3.960 0.001 0.000 0.313 108 G C 0.521 175.158 174.900 -0.438 0.000 1.227 108 G CA -0.645 44.153 45.100 -0.504 0.000 0.979 108 G HN 0.734 nan 8.290 nan 0.000 0.486 109 L N -0.526 120.416 121.223 -0.470 0.000 2.042 109 L HA -0.117 4.223 4.340 0.001 0.000 0.210 109 L C 2.664 179.607 176.870 0.121 0.000 1.076 109 L CA 1.355 56.175 54.840 -0.033 0.000 0.749 109 L CB 0.037 42.000 42.059 -0.160 0.000 0.893 109 L HN 0.452 nan 8.230 nan 0.000 0.432 110 Q N -1.410 118.432 119.800 0.070 0.000 2.302 110 Q HA 0.095 4.436 4.340 0.001 0.000 0.202 110 Q C 0.734 176.762 176.000 0.048 0.000 0.936 110 Q CA 0.461 56.328 55.803 0.106 0.000 0.886 110 Q CB 0.759 29.539 28.738 0.071 0.000 0.986 110 Q HN 0.385 nan 8.270 nan 0.000 0.487 111 S N -2.026 113.650 115.700 -0.041 0.000 2.636 111 S HA 0.671 5.141 4.470 0.001 0.000 0.266 111 S C -1.854 172.423 174.600 -0.539 0.000 1.147 111 S CA -0.179 57.851 58.200 -0.284 0.000 0.815 111 S CB 0.969 63.897 63.200 -0.453 0.000 1.119 111 S HN 0.143 nan 8.310 nan 0.000 0.470 112 A N 1.033 123.528 122.820 -0.542 0.000 2.281 112 A HA 0.900 5.220 4.320 0.001 0.000 0.329 112 A C -1.779 175.300 177.584 -0.842 0.000 1.122 112 A CA -0.378 51.362 52.037 -0.495 0.000 0.850 112 A CB 0.494 19.304 19.000 -0.317 0.000 1.207 112 A HN 0.756 nan 8.150 nan 0.000 0.495 113 Y N -1.152 119.108 120.300 -0.067 0.000 2.524 113 Y HA 0.640 5.190 4.550 0.001 0.000 0.347 113 Y C -0.197 175.703 175.900 0.001 0.000 1.005 113 Y CA -0.868 57.206 58.100 -0.043 0.000 1.025 113 Y CB 2.223 40.666 38.460 -0.028 0.000 1.275 113 Y HN 0.598 nan 8.280 nan 0.000 0.460 114 V N 1.184 121.135 119.914 0.062 0.000 3.012 114 V HA 0.532 4.652 4.120 0.001 0.000 0.307 114 V C -0.530 175.472 176.094 -0.154 0.000 1.166 114 V CA -0.718 61.602 62.300 0.033 0.000 0.974 114 V CB 2.300 34.141 31.823 0.030 0.000 1.040 114 V HN 0.854 nan 8.190 nan 0.000 0.428 115 S N 2.775 118.355 115.700 -0.199 0.000 2.552 115 S HA 0.070 4.541 4.470 0.001 0.000 0.289 115 S C 1.183 175.721 174.600 -0.104 0.000 1.304 115 S CA 0.715 58.755 58.200 -0.267 0.000 1.063 115 S CB 0.602 63.757 63.200 -0.075 0.000 0.848 115 S HN 0.972 nan 8.310 nan 0.000 0.499 116 E N 3.064 123.199 120.200 -0.109 0.000 2.516 116 E HA -0.030 4.320 4.350 0.001 0.000 0.199 116 E C 0.048 176.634 176.600 -0.023 0.000 1.069 116 E CA 0.376 56.743 56.400 -0.055 0.000 0.876 116 E CB -0.190 29.475 29.700 -0.057 0.000 0.843 116 E HN 0.513 nan 8.360 nan 0.000 0.530 117 N N 1.176 119.867 118.700 -0.016 0.000 2.458 117 N HA 0.229 4.969 4.740 0.001 0.000 0.274 117 N C -0.820 174.710 175.510 0.032 0.000 1.242 117 N CA 0.048 53.102 53.050 0.008 0.000 0.904 117 N CB 1.334 39.826 38.487 0.008 0.000 1.206 117 N HN 0.167 nan 8.380 nan 0.000 0.510 118 A N 1.183 124.036 122.820 0.056 0.000 2.312 118 A HA 0.665 4.986 4.320 0.001 0.000 0.328 118 A C -2.323 175.331 177.584 0.115 0.000 1.158 118 A CA -1.392 50.710 52.037 0.108 0.000 0.821 118 A CB 0.507 19.646 19.000 0.231 0.000 1.170 118 A HN -0.049 nan 8.150 nan 0.000 0.490 119 P HA 0.029 nan 4.420 nan 0.000 0.262 119 P C 0.697 178.076 177.300 0.133 0.000 1.182 119 P CA 0.249 63.414 63.100 0.109 0.000 0.761 119 P CB 0.577 32.337 31.700 0.101 0.000 0.795 120 E N 3.321 123.569 120.200 0.080 0.000 2.097 120 E HA -0.294 4.056 4.350 0.001 0.000 0.196 120 E C 1.737 178.376 176.600 0.065 0.000 1.000 120 E CA 1.634 58.069 56.400 0.057 0.000 0.804 120 E CB -0.264 29.457 29.700 0.035 0.000 0.740 120 E HN 0.541 nan 8.360 nan 0.000 0.454 121 A N 0.087 122.961 122.820 0.089 0.000 1.972 121 A HA -0.155 4.166 4.320 0.001 0.000 0.219 121 A C 1.926 179.586 177.584 0.127 0.000 1.169 121 A CA 1.148 53.242 52.037 0.094 0.000 0.635 121 A CB -0.687 18.374 19.000 0.103 0.000 0.810 121 A HN 0.510 nan 8.150 nan 0.000 0.446 122 F N 0.536 120.486 119.950 -0.000 0.000 2.163 122 F HA -0.068 4.460 4.527 0.001 0.000 0.297 122 F C 2.161 177.956 175.800 -0.008 0.000 1.094 122 F CA 1.538 59.526 58.000 -0.019 0.000 1.290 122 F CB -0.377 38.612 39.000 -0.018 0.000 1.017 122 F HN 0.012 nan 8.300 nan 0.000 0.483 123 V N 0.707 120.561 119.914 -0.100 0.000 2.343 123 V HA -0.286 3.835 4.120 0.001 0.000 0.247 123 V C 2.785 178.782 176.094 -0.161 0.000 1.051 123 V CA 1.770 63.954 62.300 -0.193 0.000 1.036 123 V CB -1.640 30.148 31.823 -0.059 0.000 0.654 123 V HN 0.461 nan 8.190 nan 0.000 0.451 124 A N -0.071 122.698 122.820 -0.084 0.000 1.902 124 A HA -0.194 4.126 4.320 0.001 0.000 0.217 124 A C 2.167 179.710 177.584 -0.068 0.000 1.181 124 A CA 2.118 54.119 52.037 -0.060 0.000 0.623 124 A CB -0.558 18.429 19.000 -0.021 0.000 0.818 124 A HN 0.469 nan 8.150 nan 0.000 0.443 125 L N -0.695 120.480 121.223 -0.081 0.000 1.994 125 L HA -0.142 4.199 4.340 0.001 0.000 0.208 125 L C 2.336 179.148 176.870 -0.097 0.000 1.071 125 L CA 2.169 56.969 54.840 -0.066 0.000 0.745 125 L CB -0.491 41.536 42.059 -0.052 0.000 0.892 125 L HN 0.328 nan 8.230 nan 0.000 0.431 126 M N -0.466 118.994 119.600 -0.233 0.000 2.213 126 M HA -0.099 4.382 4.480 0.001 0.000 0.263 126 M C 2.333 178.679 176.300 0.077 0.000 1.062 126 M CA 1.503 56.740 55.300 -0.104 0.000 1.105 126 M CB -1.495 30.866 32.600 -0.398 0.000 1.385 126 M HN 0.496 nan 8.290 nan 0.000 0.417 127 A N 0.494 123.300 122.820 -0.023 0.000 2.070 127 A HA -0.145 4.176 4.320 0.001 0.000 0.220 127 A C 2.123 179.731 177.584 0.040 0.000 1.159 127 A CA 1.350 53.394 52.037 0.012 0.000 0.656 127 A CB -0.494 18.472 19.000 -0.056 0.000 0.800 127 A HN 0.498 nan 8.150 nan 0.000 0.453 128 K N -1.592 118.796 120.400 -0.021 0.000 2.459 128 K HA 0.046 4.366 4.320 0.001 0.000 0.193 128 K C 0.741 177.083 176.600 -0.431 0.000 1.030 128 K CA 0.813 57.019 56.287 -0.135 0.000 1.026 128 K CB 0.005 32.389 32.500 -0.193 0.000 0.809 128 K HN 0.686 nan 8.250 nan 0.000 0.504 129 H N -2.188 116.807 119.070 -0.125 0.000 3.046 129 H HA 0.168 4.725 4.556 0.001 0.000 0.262 129 H C -0.847 174.127 175.328 -0.590 0.000 1.044 129 H CA 0.046 55.879 56.048 -0.358 0.000 1.209 129 H CB 0.697 30.156 29.762 -0.506 0.000 1.507 129 H HN -0.038 nan 8.280 nan 0.000 0.507 130 Y N 0.102 120.467 120.300 0.107 0.000 2.373 130 Y HA 0.206 4.757 4.550 0.001 0.000 0.327 130 Y C 0.057 176.058 175.900 0.169 0.000 1.036 130 Y CA -0.902 57.261 58.100 0.104 0.000 1.265 130 Y CB 0.661 39.164 38.460 0.071 0.000 1.108 130 Y HN 0.164 nan 8.280 nan 0.000 0.471 131 H N 0.957 120.064 119.070 0.062 0.000 2.524 131 H HA 0.144 4.700 4.556 0.001 0.000 0.282 131 H C 0.309 175.615 175.328 -0.037 0.000 1.016 131 H CA 0.626 56.668 56.048 -0.009 0.000 1.270 131 H CB 0.262 30.003 29.762 -0.035 0.000 1.394 131 H HN 0.367 nan 8.280 nan 0.000 0.568 132 R N 0.752 121.317 120.500 0.108 0.000 2.287 132 R HA 0.280 4.620 4.340 0.001 0.000 0.316 132 R C -1.274 174.981 176.300 -0.076 0.000 1.050 132 R CA -0.557 55.506 56.100 -0.061 0.000 0.983 132 R CB 0.744 30.929 30.300 -0.192 0.000 1.140 132 R HN -0.062 nan 8.270 nan 0.000 0.528 133 L N 3.140 124.304 121.223 -0.097 0.000 2.415 133 L HA 0.394 4.735 4.340 0.001 0.000 0.268 133 L C -1.034 175.746 176.870 -0.149 0.000 0.984 133 L CA -0.360 54.398 54.840 -0.136 0.000 0.853 133 L CB 1.237 43.259 42.059 -0.062 0.000 1.215 133 L HN 0.308 nan 8.230 nan 0.000 0.419 134 K N 6.189 126.468 120.400 -0.203 0.000 2.206 134 K HA 0.673 4.994 4.320 0.001 0.000 0.264 134 K C -2.639 173.949 176.600 -0.020 0.000 0.967 134 K CA -1.877 54.355 56.287 -0.093 0.000 0.844 134 K CB 1.724 34.191 32.500 -0.055 0.000 1.099 134 K HN 0.290 nan 8.250 nan 0.000 0.441 135 P HA 0.038 nan 4.420 nan 0.000 0.275 135 P C -1.129 176.142 177.300 -0.049 0.000 1.227 135 P CA -0.547 62.524 63.100 -0.048 0.000 0.781 135 P CB 1.048 32.719 31.700 -0.048 0.000 0.906 136 V N 0.120 119.959 119.914 -0.126 0.000 3.130 136 V HA 0.482 4.602 4.120 0.001 0.000 0.310 136 V C 0.641 176.611 176.094 -0.206 0.000 1.158 136 V CA -0.696 61.510 62.300 -0.157 0.000 1.029 136 V CB 2.497 34.192 31.823 -0.213 0.000 1.057 136 V HN 0.299 nan 8.190 nan 0.000 0.436 137 K N -0.117 120.190 120.400 -0.156 0.000 2.242 137 K HA 0.242 4.563 4.320 0.001 0.000 0.200 137 K C -0.180 176.339 176.600 -0.136 0.000 1.050 137 K CA 0.777 56.989 56.287 -0.125 0.000 0.981 137 K CB 0.275 32.732 32.500 -0.072 0.000 0.795 137 K HN 0.815 nan 8.250 nan 0.000 0.477 138 D N -0.939 119.371 120.400 -0.150 0.000 2.602 138 D HA 0.098 4.739 4.640 0.001 0.000 0.245 138 D C -0.001 176.252 176.300 -0.077 0.000 1.325 138 D CA -0.510 53.442 54.000 -0.080 0.000 0.952 138 D CB 0.717 41.504 40.800 -0.022 0.000 1.317 138 D HN -0.066 nan 8.370 nan 0.000 0.577 139 Y N 1.411 121.737 120.300 0.044 0.000 2.315 139 Y HA -0.170 4.380 4.550 0.001 0.000 0.288 139 Y C 2.302 178.234 175.900 0.053 0.000 1.154 139 Y CA 0.957 59.105 58.100 0.080 0.000 1.229 139 Y CB 0.243 38.846 38.460 0.238 0.000 0.980 139 Y HN 0.386 nan 8.280 nan 0.000 0.540 140 Q N -0.021 119.894 119.800 0.191 0.000 2.369 140 Q HA -0.098 4.243 4.340 0.001 0.000 0.206 140 Q C 0.830 176.854 176.000 0.039 0.000 0.963 140 Q CA 0.898 56.767 55.803 0.110 0.000 0.894 140 Q CB 0.034 28.825 28.738 0.088 0.000 0.965 140 Q HN 0.511 nan 8.270 nan 0.000 0.475 141 E N 0.387 120.587 120.200 -0.000 0.000 2.437 141 E HA 0.194 4.544 4.350 0.001 0.000 0.195 141 E C -0.006 176.535 176.600 -0.099 0.000 1.029 141 E CA -0.247 56.128 56.400 -0.040 0.000 0.948 141 E CB 0.199 29.874 29.700 -0.040 0.000 1.082 141 E HN 0.334 nan 8.360 nan 0.000 0.456 142 I N 1.700 122.186 120.570 -0.141 0.000 2.452 142 I HA -0.008 4.162 4.170 0.001 0.000 0.287 142 I C 0.538 176.522 176.117 -0.221 0.000 1.079 142 I CA -0.203 60.919 61.300 -0.297 0.000 1.387 142 I CB 0.454 38.165 38.000 -0.482 0.000 1.404 142 I HN -0.205 nan 8.210 nan 0.000 0.522 143 D N 6.424 126.704 120.400 -0.201 0.000 2.524 143 D HA 0.252 4.893 4.640 0.001 0.000 0.222 143 D C -0.848 175.385 176.300 -0.111 0.000 1.142 143 D CA 0.091 54.022 54.000 -0.117 0.000 0.973 143 D CB 0.209 40.966 40.800 -0.071 0.000 1.025 143 D HN 0.462 nan 8.370 nan 0.000 0.519 144 D N 1.184 121.511 120.400 -0.122 0.000 2.742 144 D HA 0.110 4.750 4.640 0.001 0.000 0.262 144 D C -1.631 174.601 176.300 -0.113 0.000 1.240 144 D CA -0.652 53.294 54.000 -0.090 0.000 0.752 144 D CB 1.595 42.376 40.800 -0.032 0.000 1.290 144 D HN 0.057 nan 8.370 nan 0.000 0.420 145 V N 2.422 122.256 119.914 -0.134 0.000 2.498 145 V HA 0.559 4.680 4.120 0.001 0.000 0.279 145 V C -0.513 175.409 176.094 -0.286 0.000 1.048 145 V CA -0.084 62.130 62.300 -0.143 0.000 0.967 145 V CB 0.510 32.265 31.823 -0.112 0.000 0.988 145 V HN 0.442 nan 8.190 nan 0.000 0.473 146 L N 7.073 128.160 121.223 -0.226 0.000 2.331 146 L HA 0.595 4.936 4.340 0.001 0.000 0.275 146 L C -0.032 176.715 176.870 -0.205 0.000 1.022 146 L CA -0.482 54.150 54.840 -0.346 0.000 0.812 146 L CB 1.574 43.513 42.059 -0.200 0.000 1.257 146 L HN 0.880 nan 8.230 nan 0.000 0.435 147 F N -0.499 119.420 119.950 -0.053 0.000 3.022 147 F HA 0.534 5.061 4.527 0.001 0.000 0.351 147 F C -0.336 175.464 175.800 0.001 0.000 1.170 147 F CA -0.959 57.043 58.000 0.003 0.000 1.066 147 F CB -0.230 38.794 39.000 0.041 0.000 1.297 147 F HN 0.306 nan 8.300 nan 0.000 0.519 148 K N 0.293 120.815 120.400 0.203 0.000 2.660 148 K HA 0.531 4.851 4.320 0.001 0.000 0.285 148 K C -2.379 174.096 176.600 -0.207 0.000 0.997 148 K CA -0.368 56.019 56.287 0.167 0.000 0.861 148 K CB 1.859 34.569 32.500 0.350 0.000 1.469 148 K HN -0.041 nan 8.250 nan 0.000 0.395 149 F N 0.055 120.134 119.950 0.215 0.000 2.588 149 F HA 0.470 4.997 4.527 0.001 0.000 0.314 149 F C -0.011 175.920 175.800 0.219 0.000 1.069 149 F CA -0.723 57.397 58.000 0.199 0.000 0.931 149 F CB 2.421 41.484 39.000 0.106 0.000 1.260 149 F HN 0.256 nan 8.300 nan 0.000 0.465 150 S N 2.276 118.238 115.700 0.436 0.000 2.552 150 S HA 0.734 5.205 4.470 0.001 0.000 0.314 150 S C -1.336 173.521 174.600 0.428 0.000 1.099 150 S CA -0.442 57.993 58.200 0.392 0.000 1.070 150 S CB 0.375 63.820 63.200 0.408 0.000 0.998 150 S HN 0.408 nan 8.310 nan 0.000 0.474 151 L N 4.361 125.785 121.223 0.335 0.000 2.309 151 L HA 0.497 4.838 4.340 0.001 0.000 0.282 151 L C 0.628 177.664 176.870 0.277 0.000 1.036 151 L CA -0.391 54.620 54.840 0.285 0.000 0.806 151 L CB 0.969 43.126 42.059 0.164 0.000 1.220 151 L HN 0.641 nan 8.230 nan 0.000 0.429 152 N N 3.873 122.652 118.700 0.133 0.000 3.178 152 N HA 0.324 5.065 4.740 0.001 0.000 0.300 152 N C -1.518 174.082 175.510 0.151 0.000 1.242 152 N CA 0.278 53.324 53.050 -0.007 0.000 1.192 152 N CB -0.489 37.635 38.487 -0.606 0.000 1.463 152 N HN 0.477 nan 8.380 nan 0.000 0.539 153 L N 1.480 122.933 121.223 0.384 0.000 2.493 153 L HA 0.483 4.824 4.340 0.001 0.000 0.265 153 L C -2.426 174.646 176.870 0.337 0.000 0.954 153 L CA -2.141 52.880 54.840 0.302 0.000 0.844 153 L CB 2.691 44.838 42.059 0.146 0.000 1.302 153 L HN 0.128 nan 8.230 nan 0.000 0.405 154 P HA -0.002 nan 4.420 nan 0.000 0.265 154 P C -0.215 177.022 177.300 -0.105 0.000 1.193 154 P CA -0.114 62.892 63.100 -0.157 0.000 0.765 154 P CB 0.472 32.109 31.700 -0.105 0.000 0.823 155 D N 1.741 122.032 120.400 -0.182 0.000 2.351 155 D HA -0.220 4.420 4.640 0.001 0.000 0.216 155 D C 1.379 177.638 176.300 -0.068 0.000 0.968 155 D CA 0.896 54.835 54.000 -0.101 0.000 0.899 155 D CB -0.664 40.062 40.800 -0.124 0.000 0.907 155 D HN 0.531 nan 8.370 nan 0.000 0.514 156 E N 0.485 120.640 120.200 -0.075 0.000 2.153 156 E HA -0.251 4.100 4.350 0.001 0.000 0.194 156 E C 1.381 177.965 176.600 -0.027 0.000 0.988 156 E CA 0.818 57.190 56.400 -0.048 0.000 0.811 156 E CB -0.062 29.610 29.700 -0.047 0.000 0.746 156 E HN 0.465 nan 8.360 nan 0.000 0.466 157 Q N 0.079 119.868 119.800 -0.018 0.000 2.322 157 Q HA 0.037 4.378 4.340 0.001 0.000 0.203 157 Q C 1.754 177.753 176.000 -0.003 0.000 0.923 157 Q CA -0.344 55.457 55.803 -0.005 0.000 0.949 157 Q CB 0.355 29.098 28.738 0.009 0.000 1.039 157 Q HN 0.372 nan 8.270 nan 0.000 0.496 158 I N 2.380 122.945 120.570 -0.008 0.000 2.151 158 I HA -0.217 3.953 4.170 0.001 0.000 0.243 158 I C -0.456 175.659 176.117 -0.004 0.000 1.080 158 I CA 1.547 62.845 61.300 -0.003 0.000 1.339 158 I CB -2.026 35.969 38.000 -0.008 0.000 1.039 158 I HN 0.165 nan 8.210 nan 0.000 0.409 159 P HA -0.192 nan 4.420 nan 0.000 0.216 159 P C 2.049 179.343 177.300 -0.010 0.000 1.150 159 P CA 1.353 64.445 63.100 -0.012 0.000 0.837 159 P CB -0.143 31.547 31.700 -0.015 0.000 0.786 160 L N 0.203 121.423 121.223 -0.006 0.000 2.072 160 L HA -0.059 4.282 4.340 0.001 0.000 0.205 160 L C 2.308 179.179 176.870 0.001 0.000 1.079 160 L CA 1.634 56.472 54.840 -0.003 0.000 0.752 160 L CB -1.236 40.822 42.059 -0.002 0.000 0.906 160 L HN -0.143 nan 8.230 nan 0.000 0.436 161 V N 0.611 120.527 119.914 0.002 0.000 2.407 161 V HA -0.300 3.821 4.120 0.001 0.000 0.248 161 V C 2.712 178.813 176.094 0.012 0.000 1.055 161 V CA 1.744 64.046 62.300 0.004 0.000 1.049 161 V CB -0.348 31.479 31.823 0.007 0.000 0.662 161 V HN 0.353 nan 8.190 nan 0.000 0.455 162 I N 0.035 120.613 120.570 0.014 0.000 2.127 162 I HA -0.254 3.917 4.170 0.001 0.000 0.241 162 I C 2.370 178.514 176.117 0.045 0.000 1.075 162 I CA 1.796 63.111 61.300 0.026 0.000 1.334 162 I CB -0.503 37.499 38.000 0.004 0.000 1.040 162 I HN 0.336 nan 8.210 nan 0.000 0.405 163 D N 0.913 121.325 120.400 0.020 0.000 2.097 163 D HA -0.167 4.473 4.640 0.001 0.000 0.195 163 D C 2.185 178.523 176.300 0.063 0.000 0.989 163 D CA 1.273 55.292 54.000 0.032 0.000 0.827 163 D CB -0.166 40.635 40.800 0.001 0.000 0.966 163 D HN 0.338 nan 8.370 nan 0.000 0.456 164 K N 0.297 120.716 120.400 0.031 0.000 2.057 164 K HA -0.037 4.283 4.320 0.001 0.000 0.207 164 K C 2.245 178.853 176.600 0.013 0.000 1.049 164 K CA 0.666 56.963 56.287 0.015 0.000 0.931 164 K CB -0.055 32.441 32.500 -0.006 0.000 0.714 164 K HN 0.156 nan 8.250 nan 0.000 0.440 165 L N -0.302 120.931 121.223 0.017 0.000 2.418 165 L HA -0.055 4.286 4.340 0.001 0.000 0.218 165 L C 2.329 179.213 176.870 0.024 0.000 1.125 165 L CA 0.386 55.225 54.840 -0.002 0.000 0.835 165 L CB -0.466 41.584 42.059 -0.015 0.000 0.953 165 L HN 0.258 nan 8.230 nan 0.000 0.454 166 H N 0.222 119.280 119.070 -0.020 0.000 2.319 166 H HA -0.211 4.346 4.556 0.001 0.000 0.297 166 H C 2.090 177.409 175.328 -0.014 0.000 1.097 166 H CA 2.398 58.438 56.048 -0.013 0.000 1.285 166 H CB -0.041 29.715 29.762 -0.010 0.000 1.368 166 H HN 0.083 nan 8.280 nan 0.000 0.495 167 V N -0.038 119.801 119.914 -0.125 0.000 2.500 167 V HA 0.099 4.220 4.120 0.001 0.000 0.243 167 V C 2.349 178.373 176.094 -0.116 0.000 1.039 167 V CA 1.455 63.655 62.300 -0.166 0.000 1.053 167 V CB -0.845 30.953 31.823 -0.042 0.000 0.695 167 V HN 0.641 nan 8.190 nan 0.000 0.463 168 A N -0.326 122.449 122.820 -0.074 0.000 1.969 168 A HA 0.018 4.338 4.320 0.001 0.000 0.218 168 A C 1.981 179.517 177.584 -0.080 0.000 1.169 168 A CA 1.967 53.961 52.037 -0.072 0.000 0.635 168 A CB -0.333 18.627 19.000 -0.067 0.000 0.810 168 A HN 0.591 nan 8.150 nan 0.000 0.445 169 L N -2.093 119.081 121.223 -0.082 0.000 2.731 169 L HA 0.160 4.501 4.340 0.001 0.000 0.240 169 L C 0.551 177.378 176.870 -0.071 0.000 1.120 169 L CA 0.467 55.265 54.840 -0.070 0.000 0.913 169 L CB 0.070 42.093 42.059 -0.059 0.000 1.213 169 L HN 0.404 nan 8.230 nan 0.000 0.515 170 D N 1.590 121.917 120.400 -0.122 0.000 2.737 170 D HA -0.216 4.425 4.640 0.001 0.000 0.233 170 D C 1.124 177.377 176.300 -0.078 0.000 1.155 170 D CA 1.090 54.996 54.000 -0.156 0.000 0.667 170 D CB -0.799 39.932 40.800 -0.115 0.000 1.060 170 D HN 0.612 nan 8.370 nan 0.000 0.427 171 G N -0.992 107.786 108.800 -0.036 0.000 2.147 171 G HA2 -0.316 3.645 3.960 0.001 0.000 0.244 171 G HA3 -0.316 3.645 3.960 0.001 0.000 0.244 171 G C 1.079 175.994 174.900 0.025 0.000 1.005 171 G CA 0.170 45.281 45.100 0.018 0.000 0.713 171 G HN 0.477 nan 8.290 nan 0.000 0.515 172 I N -0.564 120.015 120.570 0.014 0.000 2.361 172 I HA 0.069 4.239 4.170 0.001 0.000 0.251 172 I C 1.692 177.845 176.117 0.061 0.000 1.133 172 I CA 1.628 62.948 61.300 0.034 0.000 1.413 172 I CB -0.553 37.462 38.000 0.025 0.000 1.073 172 I HN 0.401 nan 8.210 nan 0.000 0.424 173 M N -0.404 119.229 119.600 0.055 0.000 2.470 173 M HA 0.306 4.787 4.480 0.001 0.000 0.285 173 M C -0.406 175.935 176.300 0.068 0.000 1.213 173 M CA -0.565 54.784 55.300 0.083 0.000 0.901 173 M CB 3.570 36.237 32.600 0.111 0.000 1.718 173 M HN -0.171 nan 8.290 nan 0.000 0.469 174 K N 2.583 123.033 120.400 0.083 0.000 2.207 174 K HA 0.698 5.018 4.320 0.001 0.000 0.255 174 K C -2.891 173.755 176.600 0.077 0.000 0.941 174 K CA -1.536 54.796 56.287 0.075 0.000 0.825 174 K CB 2.170 34.717 32.500 0.079 0.000 1.119 174 K HN 0.153 nan 8.250 nan 0.000 0.430 175 P HA 0.132 nan 4.420 nan 0.000 0.292 175 P C -1.186 176.143 177.300 0.049 0.000 1.287 175 P CA -0.603 62.530 63.100 0.056 0.000 0.800 175 P CB 1.328 33.050 31.700 0.037 0.000 0.945 176 V N -0.142 119.804 119.914 0.053 0.000 3.130 176 V HA 0.668 4.789 4.120 0.001 0.000 0.310 176 V C -0.145 175.960 176.094 0.018 0.000 1.158 176 V CA -0.872 61.450 62.300 0.037 0.000 1.029 176 V CB 1.620 33.474 31.823 0.053 0.000 1.057 176 V HN 0.423 nan 8.190 nan 0.000 0.436 177 T N 0.934 115.483 114.554 -0.008 0.000 2.918 177 T HA 0.269 4.619 4.350 0.001 0.000 0.302 177 T C 1.364 176.021 174.700 -0.072 0.000 1.045 177 T CA 0.554 62.623 62.100 -0.052 0.000 1.114 177 T CB 1.040 69.870 68.868 -0.063 0.000 0.965 177 T HN 1.532 nan 8.240 nan 0.000 0.540 178 S N 2.710 118.296 115.700 -0.189 0.000 2.461 178 S HA 0.216 4.687 4.470 0.001 0.000 0.228 178 S C 1.816 176.276 174.600 -0.233 0.000 1.005 178 S CA 0.832 58.855 58.200 -0.295 0.000 0.942 178 S CB -0.369 62.321 63.200 -0.850 0.000 0.776 178 S HN 1.586 nan 8.310 nan 0.000 0.514 179 G N 1.288 109.975 108.800 -0.188 0.000 2.213 179 G HA2 -0.241 3.719 3.960 0.001 0.000 0.236 179 G HA3 -0.241 3.719 3.960 0.001 0.000 0.236 179 G C 0.198 175.139 174.900 0.068 0.000 0.991 179 G CA 0.111 45.201 45.100 -0.017 0.000 0.629 179 G HN 1.099 nan 8.290 nan 0.000 0.517 180 F N -0.673 119.295 119.950 0.031 0.000 2.881 180 F HA 0.596 5.124 4.527 0.001 0.000 0.343 180 F C 1.313 177.145 175.800 0.054 0.000 1.233 180 F CA -0.823 57.208 58.000 0.052 0.000 1.262 180 F CB 0.413 39.393 39.000 -0.034 0.000 0.980 180 F HN 1.127 nan 8.300 nan 0.000 0.506 181 G N -0.198 108.501 108.800 -0.169 0.000 2.195 181 G HA2 -0.277 3.683 3.960 0.001 0.000 0.246 181 G HA3 -0.277 3.683 3.960 0.001 0.000 0.246 181 G C -0.138 174.257 174.900 -0.841 0.000 0.984 181 G CA 0.276 45.114 45.100 -0.437 0.000 0.633 181 G HN 0.388 nan 8.290 nan 0.000 0.525 182 F N -0.264 119.509 119.950 -0.296 0.000 2.732 182 F HA 0.825 5.353 4.527 0.001 0.000 0.394 182 F C 0.777 176.459 175.800 -0.196 0.000 1.194 182 F CA -1.301 56.586 58.000 -0.188 0.000 1.127 182 F CB 0.906 39.853 39.000 -0.087 0.000 1.470 182 F HN -0.052 nan 8.300 nan 0.000 0.505 183 I N 0.748 121.404 120.570 0.143 0.000 2.433 183 I HA 0.316 4.487 4.170 0.001 0.000 0.292 183 I C -1.411 174.778 176.117 0.120 0.000 1.001 183 I CA -0.695 60.653 61.300 0.079 0.000 1.119 183 I CB 1.600 39.651 38.000 0.085 0.000 1.289 183 I HN 0.311 nan 8.210 nan 0.000 0.438 184 D N 6.252 126.712 120.400 0.101 0.000 2.192 184 D HA 0.523 5.163 4.640 0.001 0.000 0.246 184 D C -0.596 175.802 176.300 0.163 0.000 1.042 184 D CA -0.201 53.899 54.000 0.166 0.000 0.847 184 D CB 2.232 43.126 40.800 0.158 0.000 1.186 184 D HN 0.260 nan 8.370 nan 0.000 0.461 185 L N 3.591 124.946 121.223 0.221 0.000 2.265 185 L HA 0.431 4.772 4.340 0.001 0.000 0.289 185 L C -0.003 177.009 176.870 0.236 0.000 1.033 185 L CA -0.790 54.172 54.840 0.203 0.000 0.814 185 L CB 0.714 42.898 42.059 0.207 0.000 1.203 185 L HN 0.260 nan 8.230 nan 0.000 0.423 186 I N 1.266 121.943 120.570 0.178 0.000 2.910 186 I HA 0.478 4.648 4.170 0.001 0.000 0.310 186 I C -0.278 175.929 176.117 0.149 0.000 1.043 186 I CA -0.899 60.503 61.300 0.170 0.000 1.053 186 I CB 2.013 40.096 38.000 0.138 0.000 1.242 186 I HN 0.224 nan 8.210 nan 0.000 0.452 187 I N 3.983 124.638 120.570 0.141 0.000 2.517 187 I HA 0.262 4.432 4.170 0.001 0.000 0.285 187 I C -2.046 174.120 176.117 0.082 0.000 1.106 187 I CA -2.383 58.987 61.300 0.117 0.000 1.402 187 I CB -0.441 37.631 38.000 0.121 0.000 1.399 187 I HN 0.330 nan 8.210 nan 0.000 0.535 188 P HA 0.108 nan 4.420 nan 0.000 0.261 188 P C 0.916 178.234 177.300 0.029 0.000 1.173 188 P CA 0.886 64.026 63.100 0.066 0.000 0.760 188 P CB 0.519 32.257 31.700 0.063 0.000 0.783 189 G N 2.576 111.384 108.800 0.014 0.000 2.268 189 G HA2 -0.255 3.706 3.960 0.001 0.000 0.240 189 G HA3 -0.255 3.706 3.960 0.001 0.000 0.240 189 G C 0.321 174.982 174.900 -0.398 0.000 1.010 189 G CA -0.230 44.786 45.100 -0.140 0.000 0.618 189 G HN 0.507 nan 8.290 nan 0.000 0.516 190 L N 3.037 124.143 121.223 -0.195 0.000 2.934 190 L HA 0.359 4.700 4.340 0.001 0.000 0.233 190 L C 1.173 177.971 176.870 -0.121 0.000 1.358 190 L CA -0.509 54.234 54.840 -0.163 0.000 1.233 190 L CB -0.860 41.201 42.059 0.004 0.000 1.594 190 L HN 0.568 nan 8.230 nan 0.000 0.439 191 H N -2.781 116.296 119.070 0.011 0.000 2.530 191 H HA 0.351 4.907 4.556 0.001 0.000 0.342 191 H C 0.805 176.129 175.328 -0.006 0.000 1.312 191 H CA -1.071 54.983 56.048 0.010 0.000 1.376 191 H CB 0.623 30.390 29.762 0.008 0.000 1.692 191 H HN -0.119 nan 8.280 nan 0.000 0.622 192 K N -0.140 120.400 120.400 0.235 0.000 2.063 192 K HA -0.180 4.140 4.320 0.001 0.000 0.208 192 K C 2.225 178.914 176.600 0.147 0.000 1.048 192 K CA 1.547 57.912 56.287 0.130 0.000 0.928 192 K CB -0.359 32.184 32.500 0.072 0.000 0.713 192 K HN 0.645 nan 8.250 nan 0.000 0.442 193 A N 2.163 125.140 122.820 0.263 0.000 1.883 193 A HA -0.240 4.080 4.320 0.001 0.000 0.217 193 A C 2.046 179.720 177.584 0.151 0.000 1.186 193 A CA 1.753 53.894 52.037 0.174 0.000 0.624 193 A CB -0.755 18.297 19.000 0.087 0.000 0.822 193 A HN 0.387 nan 8.150 nan 0.000 0.444 194 N N -0.029 118.771 118.700 0.168 0.000 2.166 194 N HA -0.141 4.599 4.740 0.001 0.000 0.186 194 N C 1.891 177.302 175.510 -0.165 0.000 1.019 194 N CA 1.635 54.603 53.050 -0.137 0.000 0.856 194 N CB -0.353 37.859 38.487 -0.459 0.000 0.993 194 N HN 0.402 nan 8.380 nan 0.000 0.426 195 G N 1.393 110.129 108.800 -0.106 0.000 2.404 195 G HA2 -0.137 3.824 3.960 0.001 0.000 0.215 195 G HA3 -0.137 3.824 3.960 0.001 0.000 0.215 195 G C 1.744 176.571 174.900 -0.123 0.000 1.174 195 G CA 0.455 45.487 45.100 -0.113 0.000 0.780 195 G HN 0.301 nan 8.290 nan 0.000 0.537 196 I N 1.102 121.627 120.570 -0.075 0.000 2.286 196 I HA -0.180 3.990 4.170 0.001 0.000 0.248 196 I C 2.975 179.015 176.117 -0.129 0.000 1.115 196 I CA 0.988 62.235 61.300 -0.089 0.000 1.392 196 I CB -0.157 37.827 38.000 -0.027 0.000 1.065 196 I HN 0.082 nan 8.210 nan 0.000 0.418 197 S N 0.413 116.048 115.700 -0.108 0.000 2.383 197 S HA -0.184 4.286 4.470 0.001 0.000 0.229 197 S C 2.034 176.520 174.600 -0.191 0.000 1.030 197 S CA 1.261 59.389 58.200 -0.120 0.000 1.002 197 S CB -0.271 62.869 63.200 -0.100 0.000 0.829 197 S HN 0.394 nan 8.310 nan 0.000 0.467 198 R N 0.550 120.902 120.500 -0.247 0.000 2.096 198 R HA 0.006 4.347 4.340 0.001 0.000 0.235 198 R C 2.121 178.203 176.300 -0.363 0.000 1.127 198 R CA 1.059 56.982 56.100 -0.295 0.000 0.968 198 R CB -0.421 29.680 30.300 -0.332 0.000 0.861 198 R HN 0.378 nan 8.270 nan 0.000 0.440 199 L N 0.322 121.263 121.223 -0.470 0.000 2.109 199 L HA -0.114 4.226 4.340 0.001 0.000 0.207 199 L C 2.299 178.626 176.870 -0.905 0.000 1.086 199 L CA 0.899 55.182 54.840 -0.927 0.000 0.760 199 L CB -0.366 40.996 42.059 -1.163 0.000 0.910 199 L HN 0.177 nan 8.230 nan 0.000 0.437 200 L N 0.018 121.007 121.223 -0.390 0.000 2.046 200 L HA -0.249 4.092 4.340 0.001 0.000 0.208 200 L C 2.709 179.542 176.870 -0.061 0.000 1.077 200 L CA 1.465 56.264 54.840 -0.069 0.000 0.747 200 L CB -0.599 41.463 42.059 0.004 0.000 0.896 200 L HN 0.292 nan 8.230 nan 0.000 0.432 201 K N 0.089 120.410 120.400 -0.132 0.000 2.009 201 K HA -0.202 4.119 4.320 0.001 0.000 0.210 201 K C 2.429 178.978 176.600 -0.085 0.000 1.049 201 K CA 1.235 57.467 56.287 -0.091 0.000 0.929 201 K CB -0.015 32.414 32.500 -0.118 0.000 0.714 201 K HN 0.081 nan 8.250 nan 0.000 0.440 202 R N -0.201 120.183 120.500 -0.193 0.000 2.117 202 R HA -0.161 4.180 4.340 0.001 0.000 0.243 202 R C 1.839 178.155 176.300 0.027 0.000 1.143 202 R CA 1.447 57.448 56.100 -0.165 0.000 0.968 202 R CB -0.270 29.817 30.300 -0.356 0.000 0.863 202 R HN 0.481 nan 8.270 nan 0.000 0.444 203 W N 0.283 121.586 121.300 0.004 0.000 3.197 203 W HA 0.113 4.774 4.660 0.001 0.000 0.274 203 W C 0.195 176.718 176.519 0.007 0.000 1.297 203 W CA -0.675 56.676 57.345 0.010 0.000 1.662 203 W CB -0.370 29.100 29.460 0.016 0.000 1.106 203 W HN 0.183 nan 8.180 nan 0.000 0.663 204 D N 0.807 121.324 120.400 0.196 0.000 2.718 204 D HA -0.180 4.461 4.640 0.001 0.000 0.242 204 D C -0.486 175.892 176.300 0.130 0.000 1.123 204 D CA 0.813 54.885 54.000 0.120 0.000 0.690 204 D CB -1.100 39.757 40.800 0.094 0.000 1.059 204 D HN 0.116 nan 8.370 nan 0.000 0.429 205 L N -0.075 121.242 121.223 0.157 0.000 2.327 205 L HA 0.569 4.910 4.340 0.001 0.000 0.258 205 L C 0.635 177.571 176.870 0.110 0.000 1.024 205 L CA -0.705 54.223 54.840 0.147 0.000 0.825 205 L CB 2.068 44.259 42.059 0.220 0.000 1.386 205 L HN 0.132 nan 8.230 nan 0.000 0.417 206 S N -0.658 115.099 115.700 0.094 0.000 2.677 206 S HA 0.569 5.040 4.470 0.001 0.000 0.304 206 S C -2.411 172.236 174.600 0.078 0.000 1.108 206 S CA -1.411 56.830 58.200 0.068 0.000 0.944 206 S CB 2.110 65.339 63.200 0.048 0.000 1.127 206 S HN 0.331 nan 8.310 nan 0.000 0.511 207 P HA -0.097 nan 4.420 nan 0.000 0.217 207 P C 1.406 178.743 177.300 0.062 0.000 1.148 207 P CA 1.095 64.228 63.100 0.056 0.000 0.828 207 P CB 0.030 31.744 31.700 0.023 0.000 0.783 208 Q N -0.897 118.930 119.800 0.045 0.000 2.297 208 Q HA -0.116 4.224 4.340 0.001 0.000 0.208 208 Q C 0.841 176.917 176.000 0.126 0.000 0.981 208 Q CA 1.110 56.935 55.803 0.037 0.000 0.876 208 Q CB -0.651 28.107 28.738 0.033 0.000 0.921 208 Q HN 0.463 nan 8.270 nan 0.000 0.446 209 N N -0.297 118.498 118.700 0.158 0.000 2.214 209 N HA 0.072 4.812 4.740 0.001 0.000 0.214 209 N C -0.438 175.223 175.510 0.251 0.000 1.132 209 N CA 0.063 53.242 53.050 0.214 0.000 0.856 209 N CB 1.341 39.915 38.487 0.145 0.000 1.020 209 N HN -0.068 nan 8.380 nan 0.000 0.509 210 V N 1.532 121.603 119.914 0.262 0.000 2.398 210 V HA 0.329 4.449 4.120 0.001 0.000 0.286 210 V C 0.245 176.571 176.094 0.386 0.000 1.026 210 V CA -0.741 61.715 62.300 0.259 0.000 0.868 210 V CB 2.258 34.185 31.823 0.173 0.000 0.982 210 V HN -0.199 nan 8.190 nan 0.000 0.443 211 V N 4.195 124.318 119.914 0.348 0.000 2.427 211 V HA 0.838 4.958 4.120 0.001 0.000 0.286 211 V C 0.321 176.598 176.094 0.305 0.000 1.034 211 V CA -0.251 62.313 62.300 0.440 0.000 0.893 211 V CB 1.538 33.559 31.823 0.329 0.000 0.982 211 V HN 1.024 nan 8.190 nan 0.000 0.452 212 A N 6.378 129.413 122.820 0.359 0.000 2.393 212 A HA 0.915 5.235 4.320 0.001 0.000 0.306 212 A C -1.207 176.554 177.584 0.294 0.000 1.050 212 A CA -0.515 51.661 52.037 0.231 0.000 0.724 212 A CB 1.331 20.427 19.000 0.160 0.000 1.248 212 A HN 0.568 nan 8.150 nan 0.000 0.424 213 I N 1.607 122.294 120.570 0.195 0.000 2.466 213 I HA 0.752 4.923 4.170 0.001 0.000 0.289 213 I C 0.469 176.672 176.117 0.144 0.000 1.026 213 I CA -0.390 61.038 61.300 0.213 0.000 1.078 213 I CB 0.892 38.994 38.000 0.170 0.000 1.249 213 I HN 0.855 nan 8.210 nan 0.000 0.429 214 G N 4.259 113.146 108.800 0.146 0.000 2.687 214 G HA2 0.617 4.577 3.960 0.001 0.000 0.291 214 G HA3 0.617 4.577 3.960 0.001 0.000 0.291 214 G C -0.654 174.303 174.900 0.096 0.000 1.420 214 G CA -0.267 44.894 45.100 0.100 0.000 0.796 214 G HN 0.605 nan 8.290 nan 0.000 0.485 215 D N -2.418 118.025 120.400 0.073 0.000 2.368 215 D HA 0.094 4.735 4.640 0.001 0.000 0.305 215 D C 0.761 177.087 176.300 0.043 0.000 1.143 215 D CA 0.853 54.892 54.000 0.064 0.000 0.847 215 D CB 0.378 41.221 40.800 0.072 0.000 1.357 215 D HN 0.679 nan 8.370 nan 0.000 0.526 216 S N -1.040 114.681 115.700 0.035 0.000 2.709 216 S HA 0.585 5.055 4.470 0.001 0.000 0.302 216 S C 1.498 176.102 174.600 0.007 0.000 1.127 216 S CA -0.040 58.170 58.200 0.017 0.000 0.905 216 S CB 1.322 64.529 63.200 0.012 0.000 1.151 216 S HN -0.004 nan 8.310 nan 0.000 0.510 217 G N 1.628 110.425 108.800 -0.005 0.000 2.503 217 G HA2 -0.318 3.643 3.960 0.001 0.000 0.221 217 G HA3 -0.318 3.643 3.960 0.001 0.000 0.221 217 G C 1.048 175.945 174.900 -0.006 0.000 1.131 217 G CA 1.392 46.487 45.100 -0.009 0.000 0.756 217 G HN 0.972 nan 8.290 nan 0.000 0.572 218 N N 0.460 119.163 118.700 0.004 0.000 2.571 218 N HA 0.011 4.751 4.740 0.001 0.000 0.189 218 N C 0.814 176.332 175.510 0.014 0.000 1.154 218 N CA 1.033 54.093 53.050 0.017 0.000 0.907 218 N CB 0.016 38.522 38.487 0.032 0.000 0.977 218 N HN 0.213 nan 8.380 nan 0.000 0.449 219 D N -0.329 120.075 120.400 0.006 0.000 2.369 219 D HA 0.202 4.842 4.640 0.001 0.000 0.211 219 D C 1.578 177.866 176.300 -0.019 0.000 1.077 219 D CA 0.217 54.220 54.000 0.006 0.000 0.842 219 D CB 0.331 41.147 40.800 0.025 0.000 0.947 219 D HN 0.351 nan 8.370 nan 0.000 0.509 220 A N 2.463 125.260 122.820 -0.038 0.000 1.859 220 A HA -0.257 4.064 4.320 0.001 0.000 0.218 220 A C 2.064 179.589 177.584 -0.099 0.000 1.209 220 A CA 1.849 53.848 52.037 -0.062 0.000 0.639 220 A CB -0.482 18.477 19.000 -0.067 0.000 0.835 220 A HN 0.239 nan 8.150 nan 0.000 0.450 221 E N -0.115 119.979 120.200 -0.177 0.000 2.204 221 E HA -0.208 4.142 4.350 0.001 0.000 0.194 221 E C 2.000 178.518 176.600 -0.137 0.000 0.989 221 E CA 1.286 57.542 56.400 -0.240 0.000 0.824 221 E CB -0.687 28.661 29.700 -0.587 0.000 0.756 221 E HN 0.777 nan 8.360 nan 0.000 0.477 222 M N 0.761 120.313 119.600 -0.080 0.000 2.132 222 M HA -0.088 4.392 4.480 0.001 0.000 0.263 222 M C 2.154 178.454 176.300 0.000 0.000 1.065 222 M CA 1.289 56.579 55.300 -0.016 0.000 1.122 222 M CB 0.011 32.617 32.600 0.010 0.000 1.365 222 M HN 0.067 nan 8.290 nan 0.000 0.411 223 L N 0.105 121.325 121.223 -0.005 0.000 2.072 223 L HA -0.158 4.183 4.340 0.001 0.000 0.205 223 L C 2.512 179.366 176.870 -0.027 0.000 1.079 223 L CA 0.993 55.837 54.840 0.007 0.000 0.752 223 L CB -0.682 41.381 42.059 0.007 0.000 0.906 223 L HN 0.262 nan 8.230 nan 0.000 0.436 224 K N 0.487 120.857 120.400 -0.051 0.000 2.147 224 K HA -0.179 4.141 4.320 0.001 0.000 0.205 224 K C 2.078 178.645 176.600 -0.055 0.000 1.049 224 K CA 1.450 57.698 56.287 -0.065 0.000 0.936 224 K CB -0.191 32.264 32.500 -0.075 0.000 0.722 224 K HN 0.125 nan 8.250 nan 0.000 0.446 225 M N -0.021 119.555 119.600 -0.040 0.000 2.156 225 M HA 0.074 4.555 4.480 0.001 0.000 0.264 225 M C 0.145 176.440 176.300 -0.009 0.000 1.067 225 M CA 0.983 56.269 55.300 -0.023 0.000 1.131 225 M CB -0.336 32.258 32.600 -0.010 0.000 1.368 225 M HN 0.085 nan 8.290 nan 0.000 0.416 226 A N 0.897 123.725 122.820 0.013 0.000 2.425 226 A HA 0.183 4.503 4.320 0.001 0.000 0.249 226 A C 0.927 178.506 177.584 -0.007 0.000 1.084 226 A CA -0.263 51.802 52.037 0.047 0.000 0.781 226 A CB 0.394 19.467 19.000 0.122 0.000 1.019 226 A HN 0.591 nan 8.150 nan 0.000 0.490 227 R N 1.502 121.975 120.500 -0.044 0.000 2.073 227 R HA -0.113 4.228 4.340 0.001 0.000 0.234 227 R C -0.516 175.584 176.300 -0.333 0.000 1.134 227 R CA 1.718 57.662 56.100 -0.259 0.000 0.952 227 R CB -0.471 29.595 30.300 -0.389 0.000 0.850 227 R HN 0.702 nan 8.270 nan 0.000 0.433 228 Y N 1.410 121.829 120.300 0.198 0.000 2.717 228 Y HA 0.332 4.882 4.550 0.001 0.000 0.329 228 Y C -0.384 175.699 175.900 0.305 0.000 1.017 228 Y CA -0.841 57.444 58.100 0.309 0.000 1.275 228 Y CB 0.939 39.703 38.460 0.506 0.000 1.109 228 Y HN 0.049 nan 8.280 nan 0.000 0.511 229 S N 2.130 117.925 115.700 0.158 0.000 2.442 229 S HA 0.694 5.165 4.470 0.001 0.000 0.297 229 S C -0.964 173.614 174.600 -0.036 0.000 1.131 229 S CA -0.664 57.601 58.200 0.108 0.000 1.092 229 S CB 0.646 63.827 63.200 -0.031 0.000 0.998 229 S HN 0.318 nan 8.310 nan 0.000 0.478 230 F N 1.240 121.305 119.950 0.192 0.000 2.493 230 F HA 0.668 5.196 4.527 0.001 0.000 0.329 230 F C 0.425 176.297 175.800 0.120 0.000 1.126 230 F CA -0.793 57.319 58.000 0.187 0.000 0.937 230 F CB 1.885 41.011 39.000 0.211 0.000 1.146 230 F HN 0.851 nan 8.300 nan 0.000 0.442 231 A N 5.119 128.079 122.820 0.234 0.000 2.292 231 A HA 0.710 5.031 4.320 0.001 0.000 0.319 231 A C -0.066 177.625 177.584 0.179 0.000 1.206 231 A CA -0.773 51.359 52.037 0.159 0.000 0.835 231 A CB 0.461 19.511 19.000 0.082 0.000 1.164 231 A HN 0.656 nan 8.150 nan 0.000 0.505 232 M N 2.080 121.769 119.600 0.149 0.000 2.245 232 M HA 0.094 4.574 4.480 0.001 0.000 0.330 232 M C 1.682 178.045 176.300 0.105 0.000 1.098 232 M CA 0.420 55.799 55.300 0.132 0.000 1.172 232 M CB 0.140 32.807 32.600 0.112 0.000 1.467 232 M HN 0.894 nan 8.290 nan 0.000 0.454 233 G N 2.086 110.944 108.800 0.096 0.000 2.450 233 G HA2 -0.235 3.726 3.960 0.001 0.000 0.220 233 G HA3 -0.235 3.726 3.960 0.001 0.000 0.220 233 G C 0.922 175.857 174.900 0.058 0.000 1.130 233 G CA 0.801 45.943 45.100 0.070 0.000 0.760 233 G HN 0.857 nan 8.290 nan 0.000 0.557 234 N N 0.964 119.703 118.700 0.065 0.000 2.322 234 N HA 0.288 5.029 4.740 0.001 0.000 0.194 234 N C 0.915 176.457 175.510 0.053 0.000 1.126 234 N CA 0.436 53.521 53.050 0.058 0.000 0.845 234 N CB 0.121 38.648 38.487 0.067 0.000 0.976 234 N HN 0.267 nan 8.380 nan 0.000 0.475 235 A N 0.864 123.718 122.820 0.057 0.000 2.448 235 A HA 0.534 4.854 4.320 0.001 0.000 0.239 235 A C 0.684 178.288 177.584 0.033 0.000 1.080 235 A CA -0.085 51.982 52.037 0.050 0.000 0.779 235 A CB 0.034 19.069 19.000 0.058 0.000 1.026 235 A HN 0.452 nan 8.150 nan 0.000 0.499 236 A N -0.020 122.814 122.820 0.024 0.000 2.366 236 A HA 0.395 4.716 4.320 0.001 0.000 0.249 236 A C 1.190 178.779 177.584 0.008 0.000 1.084 236 A CA -0.080 51.964 52.037 0.012 0.000 0.794 236 A CB 0.057 19.059 19.000 0.003 0.000 1.034 236 A HN 0.889 nan 8.150 nan 0.000 0.491 237 E N 1.389 121.591 120.200 0.002 0.000 2.049 237 E HA -0.230 4.121 4.350 0.001 0.000 0.198 237 E C 1.784 178.380 176.600 -0.007 0.000 1.007 237 E CA 1.864 58.264 56.400 -0.002 0.000 0.809 237 E CB -0.352 29.345 29.700 -0.005 0.000 0.749 237 E HN 0.873 nan 8.360 nan 0.000 0.450 238 N N 0.759 119.452 118.700 -0.011 0.000 2.381 238 N HA -0.147 4.593 4.740 0.001 0.000 0.182 238 N C 1.788 177.287 175.510 -0.018 0.000 1.025 238 N CA 0.830 53.870 53.050 -0.017 0.000 0.888 238 N CB -0.285 38.190 38.487 -0.020 0.000 0.965 238 N HN 0.136 nan 8.380 nan 0.000 0.438 239 I N 1.185 121.750 120.570 -0.008 0.000 2.333 239 I HA -0.065 4.106 4.170 0.001 0.000 0.246 239 I C 2.419 178.534 176.117 -0.003 0.000 1.106 239 I CA 0.908 62.206 61.300 -0.003 0.000 1.411 239 I CB -0.190 37.818 38.000 0.014 0.000 1.082 239 I HN 0.009 nan 8.210 nan 0.000 0.420 240 K N 0.138 120.539 120.400 0.002 0.000 2.097 240 K HA -0.210 4.110 4.320 0.001 0.000 0.206 240 K C 2.116 178.701 176.600 -0.025 0.000 1.049 240 K CA 1.372 57.660 56.287 0.001 0.000 0.933 240 K CB -0.185 32.321 32.500 0.009 0.000 0.717 240 K HN 0.421 nan 8.250 nan 0.000 0.442 241 Q N 0.241 120.023 119.800 -0.029 0.000 2.046 241 Q HA -0.136 4.205 4.340 0.001 0.000 0.200 241 Q C 2.037 177.999 176.000 -0.064 0.000 0.975 241 Q CA 1.095 56.872 55.803 -0.044 0.000 0.836 241 Q CB -0.084 28.633 28.738 -0.036 0.000 0.896 241 Q HN 0.165 nan 8.270 nan 0.000 0.428 242 I N 1.015 121.551 120.570 -0.058 0.000 2.226 242 I HA -0.145 4.025 4.170 0.001 0.000 0.245 242 I C 0.975 177.032 176.117 -0.100 0.000 1.100 242 I CA 0.508 61.765 61.300 -0.071 0.000 1.374 242 I CB -0.957 37.010 38.000 -0.055 0.000 1.057 242 I HN 0.026 nan 8.210 nan 0.000 0.413 243 A N 0.515 123.280 122.820 -0.092 0.000 2.425 243 A HA 0.153 4.474 4.320 0.001 0.000 0.249 243 A C 1.497 178.928 177.584 -0.255 0.000 1.084 243 A CA -0.210 51.745 52.037 -0.138 0.000 0.781 243 A CB 0.165 19.127 19.000 -0.063 0.000 1.019 243 A HN 0.281 nan 8.150 nan 0.000 0.490 244 R N 0.523 120.749 120.500 -0.457 0.000 2.119 244 R HA 0.005 4.346 4.340 0.001 0.000 0.222 244 R C -0.429 175.324 176.300 -0.912 0.000 1.088 244 R CA 1.132 56.775 56.100 -0.762 0.000 0.984 244 R CB -0.080 29.511 30.300 -1.182 0.000 0.884 244 R HN 0.807 nan 8.270 nan 0.000 0.447 245 Y N -1.060 119.016 120.300 -0.373 0.000 2.659 245 Y HA 0.657 5.207 4.550 0.001 0.000 0.333 245 Y C 0.031 175.822 175.900 -0.182 0.000 1.064 245 Y CA -1.398 56.460 58.100 -0.404 0.000 1.141 245 Y CB 1.448 39.329 38.460 -0.965 0.000 1.316 245 Y HN -0.134 nan 8.280 nan 0.000 0.509 246 A N 0.134 123.079 122.820 0.208 0.000 2.527 246 A HA 0.851 5.171 4.320 0.001 0.000 0.293 246 A C -0.900 176.908 177.584 0.373 0.000 1.117 246 A CA -0.547 51.643 52.037 0.254 0.000 0.723 246 A CB 2.012 21.107 19.000 0.158 0.000 1.313 246 A HN 0.633 nan 8.150 nan 0.000 0.411 247 T N -0.695 114.032 114.554 0.289 0.000 2.762 247 T HA 0.470 4.821 4.350 0.001 0.000 0.301 247 T C -1.348 173.441 174.700 0.148 0.000 1.299 247 T CA -0.570 61.671 62.100 0.234 0.000 1.005 247 T CB 1.109 70.118 68.868 0.236 0.000 1.377 247 T HN 0.645 nan 8.240 nan 0.000 0.504 248 D N 2.118 122.586 120.400 0.113 0.000 2.346 248 D HA 0.198 4.838 4.640 0.001 0.000 0.236 248 D C 0.203 176.558 176.300 0.093 0.000 1.259 248 D CA 0.260 54.307 54.000 0.078 0.000 0.898 248 D CB 0.336 41.183 40.800 0.079 0.000 1.178 248 D HN 0.728 nan 8.370 nan 0.000 0.457 249 D N -0.902 119.549 120.400 0.084 0.000 2.398 249 D HA -0.076 4.565 4.640 0.001 0.000 0.247 249 D C 1.018 177.400 176.300 0.136 0.000 1.227 249 D CA -0.483 53.583 54.000 0.110 0.000 0.980 249 D CB 0.208 41.070 40.800 0.103 0.000 1.106 249 D HN 0.288 nan 8.370 nan 0.000 0.493 250 N N 0.234 119.002 118.700 0.112 0.000 2.520 250 N HA -0.169 4.572 4.740 0.001 0.000 0.185 250 N C 0.170 175.721 175.510 0.067 0.000 1.068 250 N CA 0.444 53.542 53.050 0.081 0.000 0.911 250 N CB -0.460 38.070 38.487 0.072 0.000 0.961 250 N HN 0.333 nan 8.380 nan 0.000 0.446 251 N N -0.027 118.742 118.700 0.116 0.000 2.336 251 N HA -0.024 4.717 4.740 0.001 0.000 0.189 251 N C -0.291 175.116 175.510 -0.173 0.000 1.113 251 N CA 0.336 53.394 53.050 0.013 0.000 0.858 251 N CB 0.021 38.531 38.487 0.038 0.000 0.970 251 N HN 0.481 nan 8.380 nan 0.000 0.471 252 H N 0.233 119.310 119.070 0.012 0.000 2.562 252 H HA 0.237 4.793 4.556 0.001 0.000 0.249 252 H C -0.454 174.875 175.328 0.002 0.000 1.195 252 H CA -0.411 55.643 56.048 0.010 0.000 0.938 252 H CB -0.007 29.767 29.762 0.020 0.000 1.891 252 H HN 0.040 nan 8.280 nan 0.000 0.595 253 E N -0.346 119.876 120.200 0.036 0.000 2.440 253 E HA -0.250 4.100 4.350 0.001 0.000 0.246 253 E C 1.537 178.149 176.600 0.019 0.000 1.165 253 E CA 0.319 56.715 56.400 -0.007 0.000 0.726 253 E CB -1.205 28.489 29.700 -0.012 0.000 1.271 253 E HN 0.799 nan 8.360 nan 0.000 0.397 254 G N 1.028 109.860 108.800 0.053 0.000 2.476 254 G HA2 -0.252 3.708 3.960 0.001 0.000 0.218 254 G HA3 -0.252 3.708 3.960 0.001 0.000 0.218 254 G C 1.603 176.528 174.900 0.040 0.000 1.164 254 G CA 1.263 46.403 45.100 0.066 0.000 0.768 254 G HN 0.520 nan 8.290 nan 0.000 0.560 255 A N 0.584 123.423 122.820 0.031 0.000 1.883 255 A HA 0.054 4.375 4.320 0.001 0.000 0.217 255 A C 2.450 180.061 177.584 0.045 0.000 1.186 255 A CA 1.464 53.538 52.037 0.061 0.000 0.624 255 A CB -0.444 18.640 19.000 0.139 0.000 0.822 255 A HN 0.370 nan 8.150 nan 0.000 0.444 256 L N -0.329 120.889 121.223 -0.008 0.000 2.201 256 L HA -0.161 4.180 4.340 0.001 0.000 0.212 256 L C 2.004 178.886 176.870 0.021 0.000 1.105 256 L CA 0.918 55.778 54.840 0.035 0.000 0.775 256 L CB -0.691 41.370 42.059 0.004 0.000 0.913 256 L HN 0.363 nan 8.230 nan 0.000 0.440 257 N N -0.218 118.486 118.700 0.007 0.000 2.270 257 N HA -0.104 4.636 4.740 0.001 0.000 0.181 257 N C 1.915 177.403 175.510 -0.036 0.000 1.016 257 N CA 0.899 53.954 53.050 0.007 0.000 0.870 257 N CB -0.239 38.269 38.487 0.036 0.000 0.979 257 N HN 0.103 nan 8.380 nan 0.000 0.431 258 V N 1.186 121.034 119.914 -0.111 0.000 2.307 258 V HA -0.173 3.948 4.120 0.001 0.000 0.245 258 V C 2.097 178.060 176.094 -0.219 0.000 1.045 258 V CA 1.050 63.167 62.300 -0.305 0.000 1.024 258 V CB -0.345 31.117 31.823 -0.601 0.000 0.651 258 V HN 0.094 nan 8.190 nan 0.000 0.449 259 I N -0.118 120.384 120.570 -0.112 0.000 2.163 259 I HA -0.252 3.919 4.170 0.001 0.000 0.243 259 I C 2.497 178.541 176.117 -0.121 0.000 1.085 259 I CA 1.530 62.778 61.300 -0.087 0.000 1.347 259 I CB -0.845 37.198 38.000 0.071 0.000 1.044 259 I HN 0.311 nan 8.210 nan 0.000 0.408 260 Q N 0.844 120.607 119.800 -0.063 0.000 2.061 260 Q HA -0.155 4.185 4.340 0.001 0.000 0.204 260 Q C 2.298 178.262 176.000 -0.060 0.000 0.984 260 Q CA 2.350 58.123 55.803 -0.050 0.000 0.846 260 Q CB -0.600 28.131 28.738 -0.012 0.000 0.902 260 Q HN 0.507 nan 8.270 nan 0.000 0.421 261 A N -0.714 122.087 122.820 -0.032 0.000 1.978 261 A HA -0.154 4.167 4.320 0.001 0.000 0.220 261 A C 2.272 179.828 177.584 -0.047 0.000 1.170 261 A CA 1.705 53.776 52.037 0.056 0.000 0.636 261 A CB -0.764 18.358 19.000 0.204 0.000 0.810 261 A HN 0.282 nan 8.150 nan 0.000 0.448 262 V N -0.124 119.555 119.914 -0.392 0.000 2.358 262 V HA -0.220 3.901 4.120 0.001 0.000 0.246 262 V C 2.515 178.403 176.094 -0.344 0.000 1.047 262 V CA 1.870 63.722 62.300 -0.747 0.000 1.035 262 V CB -0.664 30.636 31.823 -0.872 0.000 0.658 262 V HN 0.582 nan 8.190 nan 0.000 0.452 263 L N -0.245 120.845 121.223 -0.222 0.000 2.093 263 L HA -0.106 4.234 4.340 0.001 0.000 0.208 263 L C 1.782 178.597 176.870 -0.090 0.000 1.085 263 L CA 1.277 56.029 54.840 -0.145 0.000 0.755 263 L CB -0.474 41.513 42.059 -0.120 0.000 0.904 263 L HN 0.337 nan 8.230 nan 0.000 0.435 264 D N -0.731 119.633 120.400 -0.060 0.000 2.349 264 D HA 0.009 4.649 4.640 0.001 0.000 0.214 264 D C 0.004 176.310 176.300 0.009 0.000 1.063 264 D CA 0.094 54.083 54.000 -0.020 0.000 0.847 264 D CB 0.018 40.817 40.800 -0.003 0.000 0.933 264 D HN 0.168 nan 8.370 nan 0.000 0.513 265 N N 1.423 120.130 118.700 0.013 0.000 2.727 265 N HA -0.155 4.586 4.740 0.001 0.000 0.251 265 N C 0.167 175.745 175.510 0.113 0.000 1.040 265 N CA 1.002 54.097 53.050 0.074 0.000 0.712 265 N CB -1.651 36.863 38.487 0.045 0.000 0.912 265 N HN 0.357 nan 8.380 nan 0.000 0.545 266 T N -2.379 112.264 114.554 0.149 0.000 2.884 266 T HA 0.343 4.694 4.350 0.001 0.000 0.277 266 T C 0.335 175.133 174.700 0.165 0.000 0.976 266 T CA -0.597 61.593 62.100 0.149 0.000 0.956 266 T CB 1.248 70.196 68.868 0.135 0.000 1.113 266 T HN 0.165 nan 8.240 nan 0.000 0.554 267 Y N 2.743 123.051 120.300 0.015 0.000 2.811 267 Y HA 0.200 4.751 4.550 0.001 0.000 0.334 267 Y C -1.410 174.361 175.900 -0.215 0.000 1.247 267 Y CA -1.371 56.683 58.100 -0.077 0.000 1.526 267 Y CB 0.577 39.014 38.460 -0.038 0.000 1.284 267 Y HN 0.478 nan 8.280 nan 0.000 0.586 268 P HA -0.113 nan 4.420 nan 0.000 0.222 268 P C -0.208 176.529 177.300 -0.938 0.000 1.153 268 P CA 1.071 63.278 63.100 -1.489 0.000 0.798 268 P CB -0.052 30.324 31.700 -2.208 0.000 0.796 269 F N 3.372 123.159 119.950 -0.271 0.000 2.678 269 F HA 0.214 4.741 4.527 0.001 0.000 0.358 269 F C 1.268 177.022 175.800 -0.076 0.000 1.256 269 F CA -0.230 57.651 58.000 -0.199 0.000 1.278 269 F CB -1.131 37.718 39.000 -0.251 0.000 1.681 269 F HN 0.096 nan 8.300 nan 0.000 0.661 270 N N 0.000 118.730 118.700 0.050 0.000 1.763 270 N HA 0.000 4.741 4.740 0.001 0.000 0.220 270 N CA 0.000 53.098 53.050 0.080 0.000 0.885 270 N CB 0.000 38.543 38.487 0.093 0.000 1.341 270 N HN 0.000 nan 8.380 nan 0.000 0.667