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 1a76_1_A DATA FIRST_RESID 2 DATA SEQUENCE GVQFGDFIPK NIISFEDLKG KKVAIDGMNA LYQFLTSIRL RDGSPLRNRK DATA SEQUENCE GEITSAYNGV FYKTIHLLEN DITPIWVFDG EPPKLKEKTR KVRREMKEKA DATA SEQUENCE ELKMKEAIKK EDFEEAAKYA KRVSYLTPKM VENCKYLLSL MGIPYVEAPS DATA SEQUENCE EGEAQASYMA KKGDVWAVVS QDYDALLYGA PRVVRNLTTT KEMPELIELN DATA SEQUENCE EVLEDLRISL DDLIDIAIFM GTDYNPGGVK GIGFKRAYEL VRSGVAKDVL DATA SEQUENCE KKEVEYYDEI KRIFKEPKVT DNYSLSLKLP DKEGIIKFLV DENDFNYDRV DATA SEQUENCE KKHVDKLYNL IANKT 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 2 G HA2 0.000 nan 3.960 nan 0.000 0.244 2 G HA3 0.000 3.964 3.960 0.007 0.000 0.244 2 G C 0.000 174.884 174.900 -0.026 0.000 0.946 2 G CA 0.000 45.101 45.100 0.002 0.000 0.502 3 V N 1.806 121.660 119.914 -0.100 0.000 2.555 3 V HA 0.242 4.366 4.120 0.007 0.000 0.286 3 V C 0.127 176.097 176.094 -0.207 0.000 1.044 3 V CA -0.317 61.819 62.300 -0.274 0.000 1.026 3 V CB 1.460 32.867 31.823 -0.693 0.000 0.981 3 V HN 0.532 nan 8.190 nan 0.000 0.480 4 Q N 3.790 123.541 119.800 -0.082 0.000 3.151 4 Q HA 0.153 4.497 4.340 0.007 0.000 0.277 4 Q C 0.609 176.705 176.000 0.160 0.000 1.343 4 Q CA 0.059 55.901 55.803 0.066 0.000 0.925 4 Q CB -0.436 28.372 28.738 0.117 0.000 1.771 4 Q HN 0.727 nan 8.270 nan 0.000 0.514 5 F N -0.038 119.891 119.950 -0.036 0.000 2.293 5 F HA 0.006 4.541 4.527 0.013 0.000 0.297 5 F C 2.144 177.673 175.800 -0.452 0.000 1.089 5 F CA 0.326 58.210 58.000 -0.194 0.000 1.377 5 F CB -0.921 37.886 39.000 -0.321 0.000 1.051 5 F HN 0.416 nan 8.300 nan 0.000 0.511 6 G N 0.541 109.068 108.800 -0.455 0.000 3.051 6 G HA2 -0.462 3.502 3.960 0.007 0.000 0.266 6 G HA3 -0.462 3.502 3.960 0.007 0.000 0.266 6 G C 1.602 176.259 174.900 -0.404 0.000 1.060 6 G CA 1.513 46.378 45.100 -0.392 0.000 0.757 6 G HN 0.385 nan 8.290 nan 0.000 0.926 7 D N -0.226 119.846 120.400 -0.547 0.000 2.384 7 D HA -0.022 4.622 4.640 0.007 0.000 0.222 7 D C 1.659 177.290 176.300 -1.116 0.000 0.976 7 D CA 0.656 54.154 54.000 -0.837 0.000 0.915 7 D CB -0.020 40.150 40.800 -1.049 0.000 0.896 7 D HN 0.400 nan 8.370 nan 0.000 0.523 8 F N 0.384 120.003 119.950 -0.553 0.000 2.706 8 F HA 0.279 4.807 4.527 0.002 0.000 0.308 8 F C 0.952 176.308 175.800 -0.740 0.000 1.095 8 F CA -0.361 57.118 58.000 -0.867 0.000 1.244 8 F CB 0.216 38.044 39.000 -1.953 0.000 1.063 8 F HN -0.128 nan 8.300 nan 0.000 0.582 9 I N -1.435 118.885 120.570 -0.418 0.000 2.740 9 I HA 0.619 4.793 4.170 0.007 0.000 0.303 9 I C -2.696 173.301 176.117 -0.200 0.000 1.044 9 I CA -2.559 58.560 61.300 -0.301 0.000 1.064 9 I CB 1.906 39.712 38.000 -0.324 0.000 1.249 9 I HN -0.319 nan 8.210 nan 0.000 0.433 10 P HA 0.203 nan 4.420 nan 0.000 0.271 10 P C -1.312 175.962 177.300 -0.044 0.000 1.216 10 P CA 0.056 63.108 63.100 -0.081 0.000 0.776 10 P CB 0.694 32.360 31.700 -0.057 0.000 0.881 11 K N 0.984 121.372 120.400 -0.020 0.000 2.607 11 K HA 0.450 4.774 4.320 0.007 0.000 0.287 11 K C -1.634 174.979 176.600 0.022 0.000 0.996 11 K CA -0.778 55.523 56.287 0.023 0.000 0.876 11 K CB 1.575 34.116 32.500 0.068 0.000 1.496 11 K HN 0.335 nan 8.250 nan 0.000 0.415 12 N N 1.017 119.741 118.700 0.040 0.000 2.264 12 N HA 0.388 5.132 4.740 0.007 0.000 0.288 12 N C -0.707 174.835 175.510 0.053 0.000 1.094 12 N CA -0.652 52.421 53.050 0.040 0.000 0.817 12 N CB 2.129 40.640 38.487 0.041 0.000 1.604 12 N HN 0.513 nan 8.380 nan 0.000 0.473 13 I N 1.591 122.189 120.570 0.046 0.000 2.588 13 I HA 0.196 4.370 4.170 0.007 0.000 0.283 13 I C 0.344 176.502 176.117 0.068 0.000 1.119 13 I CA 0.205 61.536 61.300 0.053 0.000 1.419 13 I CB 0.622 38.645 38.000 0.039 0.000 1.394 13 I HN 0.358 nan 8.210 nan 0.000 0.562 14 I N 5.545 126.168 120.570 0.087 0.000 2.608 14 I HA 0.311 4.485 4.170 0.007 0.000 0.295 14 I C 0.172 176.357 176.117 0.113 0.000 1.049 14 I CA -0.331 61.032 61.300 0.106 0.000 1.063 14 I CB 1.762 39.851 38.000 0.148 0.000 1.248 14 I HN 0.678 nan 8.210 nan 0.000 0.424 15 S N 5.406 121.168 115.700 0.103 0.000 2.603 15 S HA 0.202 4.676 4.470 0.007 0.000 0.268 15 S C 0.788 175.505 174.600 0.195 0.000 1.317 15 S CA -0.370 57.906 58.200 0.126 0.000 1.012 15 S CB 0.937 64.191 63.200 0.091 0.000 0.926 15 S HN 0.638 nan 8.310 nan 0.000 0.539 16 F N 1.309 121.270 119.950 0.018 0.000 2.216 16 F HA -0.032 4.498 4.527 0.005 0.000 0.300 16 F C 2.458 178.241 175.800 -0.028 0.000 1.085 16 F CA 1.577 59.577 58.000 0.000 0.000 1.326 16 F CB -0.601 38.402 39.000 0.005 0.000 1.027 16 F HN 0.920 nan 8.300 nan 0.000 0.497 17 E N 0.189 120.423 120.200 0.057 0.000 2.077 17 E HA -0.216 4.138 4.350 0.007 0.000 0.193 17 E C 1.221 177.762 176.600 -0.099 0.000 0.989 17 E CA 1.588 57.953 56.400 -0.058 0.000 0.800 17 E CB -0.272 29.422 29.700 -0.010 0.000 0.746 17 E HN 0.296 nan 8.360 nan 0.000 0.452 18 D N 0.158 120.528 120.400 -0.050 0.000 2.378 18 D HA -0.060 4.584 4.640 0.007 0.000 0.227 18 D C 1.169 177.376 176.300 -0.155 0.000 1.012 18 D CA 0.166 54.118 54.000 -0.080 0.000 0.905 18 D CB 0.235 41.024 40.800 -0.018 0.000 0.895 18 D HN 0.169 nan 8.370 nan 0.000 0.532 19 L N 0.186 121.314 121.223 -0.158 0.000 2.616 19 L HA 0.131 4.475 4.340 0.007 0.000 0.229 19 L C 0.842 177.523 176.870 -0.314 0.000 1.110 19 L CA 0.209 54.921 54.840 -0.212 0.000 0.884 19 L CB -0.213 41.812 42.059 -0.056 0.000 1.115 19 L HN -0.207 nan 8.230 nan 0.000 0.481 20 K N 0.145 120.356 120.400 -0.315 0.000 2.484 20 K HA 0.214 4.538 4.320 0.007 0.000 0.280 20 K C 1.069 177.508 176.600 -0.267 0.000 1.013 20 K CA 1.001 57.104 56.287 -0.306 0.000 1.029 20 K CB 0.168 32.518 32.500 -0.251 0.000 0.902 20 K HN 0.348 nan 8.250 nan 0.000 0.481 21 G N 2.806 111.467 108.800 -0.231 0.000 2.179 21 G HA2 -0.201 3.763 3.960 0.007 0.000 0.260 21 G HA3 -0.201 3.763 3.960 0.007 0.000 0.260 21 G C -0.135 174.642 174.900 -0.205 0.000 0.977 21 G CA 0.114 45.098 45.100 -0.193 0.000 0.641 21 G HN 0.493 nan 8.290 nan 0.000 0.533 22 K N 0.665 120.920 120.400 -0.242 0.000 2.098 22 K HA 0.549 4.873 4.320 0.007 0.000 0.261 22 K C 0.526 177.085 176.600 -0.067 0.000 0.987 22 K CA -0.344 55.813 56.287 -0.218 0.000 0.916 22 K CB 1.082 33.386 32.500 -0.327 0.000 1.039 22 K HN 0.324 nan 8.250 nan 0.000 0.455 23 K N 0.958 121.366 120.400 0.012 0.000 2.138 23 K HA 0.463 4.787 4.320 0.007 0.000 0.263 23 K C -0.333 176.321 176.600 0.090 0.000 0.965 23 K CA -0.837 55.474 56.287 0.039 0.000 0.868 23 K CB 1.481 34.006 32.500 0.043 0.000 1.083 23 K HN 0.407 nan 8.250 nan 0.000 0.443 24 V N -1.602 118.337 119.914 0.041 0.000 2.925 24 V HA 0.774 4.898 4.120 0.007 0.000 0.311 24 V C -0.942 175.116 176.094 -0.059 0.000 1.104 24 V CA -1.247 61.066 62.300 0.022 0.000 0.954 24 V CB 1.735 33.571 31.823 0.023 0.000 1.022 24 V HN 0.790 nan 8.190 nan 0.000 0.427 25 A N 4.343 127.108 122.820 -0.092 0.000 2.249 25 A HA 0.837 5.161 4.320 0.007 0.000 0.314 25 A C -0.362 177.089 177.584 -0.222 0.000 1.290 25 A CA -0.539 51.406 52.037 -0.153 0.000 0.893 25 A CB 0.143 19.058 19.000 -0.141 0.000 1.165 25 A HN 0.870 nan 8.150 nan 0.000 0.530 26 I N 2.329 122.683 120.570 -0.360 0.000 2.342 26 I HA 0.099 4.273 4.170 0.007 0.000 0.291 26 I C 0.081 175.925 176.117 -0.456 0.000 1.010 26 I CA -0.440 60.550 61.300 -0.517 0.000 1.308 26 I CB 1.240 38.617 38.000 -1.039 0.000 1.400 26 I HN 0.601 nan 8.210 nan 0.000 0.488 27 D N 6.060 126.255 120.400 -0.341 0.000 2.367 27 D HA 0.038 4.682 4.640 0.007 0.000 0.255 27 D C 1.208 177.324 176.300 -0.306 0.000 1.300 27 D CA 0.153 53.999 54.000 -0.257 0.000 0.959 27 D CB 1.198 41.900 40.800 -0.164 0.000 1.064 27 D HN 0.741 nan 8.370 nan 0.000 0.509 28 G N 4.226 112.804 108.800 -0.371 0.000 2.514 28 G HA2 -0.289 3.675 3.960 0.007 0.000 0.217 28 G HA3 -0.289 3.675 3.960 0.007 0.000 0.217 28 G C 1.459 176.302 174.900 -0.096 0.000 1.198 28 G CA 0.557 45.444 45.100 -0.355 0.000 0.780 28 G HN 0.469 nan 8.290 nan 0.000 0.565 29 M N 0.847 120.424 119.600 -0.037 0.000 2.175 29 M HA -0.039 4.445 4.480 0.007 0.000 0.264 29 M C 2.216 178.574 176.300 0.095 0.000 1.063 29 M CA 0.745 56.067 55.300 0.037 0.000 1.119 29 M CB -1.350 31.335 32.600 0.142 0.000 1.377 29 M HN 0.349 nan 8.290 nan 0.000 0.415 30 N N 0.676 119.410 118.700 0.056 0.000 2.120 30 N HA -0.111 4.633 4.740 0.007 0.000 0.188 30 N C 1.615 177.083 175.510 -0.069 0.000 1.024 30 N CA 1.670 54.751 53.050 0.051 0.000 0.852 30 N CB 0.194 38.657 38.487 -0.040 0.000 1.003 30 N HN 0.302 nan 8.380 nan 0.000 0.424 31 A N 1.263 123.956 122.820 -0.211 0.000 1.877 31 A HA -0.091 4.233 4.320 0.007 0.000 0.216 31 A C 2.170 179.339 177.584 -0.690 0.000 1.186 31 A CA 0.839 52.584 52.037 -0.487 0.000 0.620 31 A CB -0.633 18.101 19.000 -0.445 0.000 0.822 31 A HN 0.249 nan 8.150 nan 0.000 0.443 32 L N -1.529 119.533 121.223 -0.269 0.000 2.012 32 L HA -0.154 4.190 4.340 0.007 0.000 0.210 32 L C 2.426 179.238 176.870 -0.097 0.000 1.073 32 L CA 1.688 56.452 54.840 -0.126 0.000 0.748 32 L CB -1.568 40.455 42.059 -0.061 0.000 0.891 32 L HN 0.504 nan 8.230 nan 0.000 0.431 33 Y N -0.675 119.604 120.300 -0.036 0.000 2.181 33 Y HA -0.267 4.286 4.550 0.006 0.000 0.288 33 Y C 2.807 178.698 175.900 -0.015 0.000 1.146 33 Y CA 1.453 59.552 58.100 -0.001 0.000 1.164 33 Y CB -0.571 37.882 38.460 -0.012 0.000 0.982 33 Y HN 0.229 nan 8.280 nan 0.000 0.515 34 Q N -0.313 119.516 119.800 0.048 0.000 2.096 34 Q HA -0.161 4.183 4.340 0.007 0.000 0.204 34 Q C 1.876 177.949 176.000 0.122 0.000 0.982 34 Q CA 1.829 57.635 55.803 0.005 0.000 0.850 34 Q CB -0.640 28.022 28.738 -0.127 0.000 0.901 34 Q HN 0.374 nan 8.270 nan 0.000 0.422 35 F N -0.131 119.890 119.950 0.119 0.000 2.134 35 F HA -0.106 4.426 4.527 0.008 0.000 0.299 35 F C 2.048 177.894 175.800 0.078 0.000 1.097 35 F CA 0.669 58.730 58.000 0.101 0.000 1.264 35 F CB -0.952 38.122 39.000 0.123 0.000 1.001 35 F HN 0.091 nan 8.300 nan 0.000 0.479 36 L N -0.447 120.937 121.223 0.268 0.000 2.083 36 L HA -0.216 4.128 4.340 0.007 0.000 0.209 36 L C 2.580 179.553 176.870 0.172 0.000 1.083 36 L CA 1.947 56.902 54.840 0.191 0.000 0.752 36 L CB -0.756 41.423 42.059 0.200 0.000 0.899 36 L HN 0.301 nan 8.230 nan 0.000 0.433 37 T N -3.565 111.088 114.554 0.165 0.000 3.054 37 T HA -0.043 4.311 4.350 0.007 0.000 0.259 37 T C 1.806 176.566 174.700 0.101 0.000 1.092 37 T CA 0.989 63.163 62.100 0.124 0.000 1.121 37 T CB 0.036 68.963 68.868 0.099 0.000 0.912 37 T HN 0.397 nan 8.240 nan 0.000 0.489 38 S N 0.110 115.882 115.700 0.120 0.000 2.505 38 S HA 0.398 4.872 4.470 0.007 0.000 0.216 38 S C 0.673 175.320 174.600 0.078 0.000 1.018 38 S CA -0.544 57.713 58.200 0.094 0.000 0.911 38 S CB -0.315 62.946 63.200 0.103 0.000 0.818 38 S HN 0.515 nan 8.310 nan 0.000 0.497 39 I N 2.793 123.422 120.570 0.099 0.000 2.276 39 I HA 0.452 4.626 4.170 0.007 0.000 0.290 39 I C 0.220 176.346 176.117 0.016 0.000 1.109 39 I CA -0.265 61.061 61.300 0.043 0.000 1.229 39 I CB 0.253 38.278 38.000 0.042 0.000 1.452 39 I HN 0.099 nan 8.210 nan 0.000 0.497 40 R N 3.057 123.556 120.500 -0.003 0.000 2.885 40 R HA 0.603 4.947 4.340 0.007 0.000 0.260 40 R C -1.012 175.269 176.300 -0.032 0.000 1.107 40 R CA -1.014 55.078 56.100 -0.012 0.000 0.978 40 R CB 1.433 31.741 30.300 0.013 0.000 1.227 40 R HN 0.170 nan 8.270 nan 0.000 0.473 41 L N 1.484 122.688 121.223 -0.032 0.000 2.470 41 L HA 0.232 4.576 4.340 0.007 0.000 0.243 41 L C 1.992 178.846 176.870 -0.027 0.000 1.227 41 L CA 0.479 55.296 54.840 -0.038 0.000 0.824 41 L CB 0.203 42.241 42.059 -0.036 0.000 1.175 41 L HN 0.539 nan 8.230 nan 0.000 0.503 42 R N 0.360 120.843 120.500 -0.028 0.000 2.105 42 R HA -0.158 4.186 4.340 0.007 0.000 0.239 42 R C 0.677 176.970 176.300 -0.013 0.000 1.135 42 R CA 1.785 57.872 56.100 -0.022 0.000 0.967 42 R CB -0.238 30.049 30.300 -0.022 0.000 0.861 42 R HN 0.849 nan 8.270 nan 0.000 0.442 43 D N -1.745 118.650 120.400 -0.010 0.000 2.319 43 D HA 0.078 4.722 4.640 0.007 0.000 0.230 43 D C 0.936 177.239 176.300 0.005 0.000 1.094 43 D CA 0.683 54.682 54.000 -0.002 0.000 0.856 43 D CB 0.079 40.878 40.800 -0.002 0.000 0.915 43 D HN 0.336 nan 8.370 nan 0.000 0.517 44 G N 0.184 108.987 108.800 0.005 0.000 2.148 44 G HA2 -0.285 3.679 3.960 0.007 0.000 0.254 44 G HA3 -0.285 3.679 3.960 0.007 0.000 0.254 44 G C 0.320 175.236 174.900 0.025 0.000 0.981 44 G CA 0.451 45.560 45.100 0.016 0.000 0.670 44 G HN 0.865 nan 8.290 nan 0.000 0.528 45 S N 1.020 116.729 115.700 0.014 0.000 2.562 45 S HA 0.736 5.210 4.470 0.007 0.000 0.275 45 S C -1.594 173.005 174.600 -0.001 0.000 1.281 45 S CA -0.946 57.264 58.200 0.016 0.000 1.045 45 S CB 2.470 65.672 63.200 0.003 0.000 0.962 45 S HN 0.251 nan 8.310 nan 0.000 0.503 46 P HA 0.112 nan 4.420 nan 0.000 0.270 46 P C -0.459 176.794 177.300 -0.077 0.000 1.223 46 P CA -0.536 62.536 63.100 -0.046 0.000 0.785 46 P CB 0.294 31.921 31.700 -0.121 0.000 0.923 47 L N 3.232 124.406 121.223 -0.083 0.000 2.416 47 L HA 0.172 4.516 4.340 0.007 0.000 0.272 47 L C 1.069 177.876 176.870 -0.106 0.000 1.161 47 L CA 0.819 55.600 54.840 -0.097 0.000 0.845 47 L CB -0.232 41.761 42.059 -0.109 0.000 1.119 47 L HN 0.401 nan 8.230 nan 0.000 0.464 48 R N 2.915 123.363 120.500 -0.087 0.000 2.774 48 R HA 0.428 4.772 4.340 0.007 0.000 0.272 48 R C -0.806 175.472 176.300 -0.037 0.000 1.000 48 R CA -0.902 55.155 56.100 -0.071 0.000 0.906 48 R CB 1.407 31.658 30.300 -0.080 0.000 1.227 48 R HN 0.760 nan 8.270 nan 0.000 0.468 49 N N 0.348 119.042 118.700 -0.009 0.000 2.418 49 N HA 0.188 4.932 4.740 0.007 0.000 0.283 49 N C 0.150 175.656 175.510 -0.008 0.000 1.267 49 N CA -0.936 52.119 53.050 0.009 0.000 0.975 49 N CB 0.989 39.493 38.487 0.027 0.000 1.167 49 N HN 0.289 nan 8.380 nan 0.000 0.581 50 R N -0.265 120.233 120.500 -0.004 0.000 2.328 50 R HA 0.001 4.345 4.340 0.007 0.000 0.207 50 R C 0.585 176.880 176.300 -0.009 0.000 1.056 50 R CA 0.711 56.806 56.100 -0.007 0.000 1.016 50 R CB -0.150 30.147 30.300 -0.004 0.000 0.872 50 R HN 0.561 nan 8.270 nan 0.000 0.471 51 K N -0.491 119.904 120.400 -0.009 0.000 2.358 51 K HA 0.125 4.449 4.320 0.007 0.000 0.197 51 K C 0.867 177.461 176.600 -0.011 0.000 1.025 51 K CA 0.546 56.828 56.287 -0.008 0.000 1.104 51 K CB 1.012 33.508 32.500 -0.007 0.000 0.855 51 K HN 0.304 nan 8.250 nan 0.000 0.531 52 G N 2.083 110.872 108.800 -0.018 0.000 2.159 52 G HA2 -0.275 3.689 3.960 0.007 0.000 0.256 52 G HA3 -0.275 3.689 3.960 0.007 0.000 0.256 52 G C -0.274 174.598 174.900 -0.046 0.000 0.977 52 G CA 0.081 45.163 45.100 -0.029 0.000 0.652 52 G HN 0.397 nan 8.290 nan 0.000 0.531 53 E N -0.287 119.892 120.200 -0.035 0.000 2.301 53 E HA 0.496 4.850 4.350 0.007 0.000 0.275 53 E C 0.675 177.225 176.600 -0.082 0.000 1.030 53 E CA -0.702 55.672 56.400 -0.043 0.000 0.852 53 E CB 1.168 30.873 29.700 0.008 0.000 1.060 53 E HN 0.373 nan 8.360 nan 0.000 0.401 54 I N 2.643 123.117 120.570 -0.159 0.000 2.517 54 I HA -0.062 4.112 4.170 0.007 0.000 0.285 54 I C 1.347 177.305 176.117 -0.266 0.000 1.106 54 I CA 0.475 61.636 61.300 -0.231 0.000 1.402 54 I CB 0.523 38.309 38.000 -0.358 0.000 1.399 54 I HN 0.658 nan 8.210 nan 0.000 0.535 55 T N -0.626 113.807 114.554 -0.201 0.000 3.044 55 T HA 0.070 4.424 4.350 0.007 0.000 0.260 55 T C 1.557 176.164 174.700 -0.154 0.000 1.019 55 T CA -0.136 61.849 62.100 -0.193 0.000 0.921 55 T CB 0.431 69.414 68.868 0.192 0.000 1.053 55 T HN 0.472 nan 8.240 nan 0.000 0.533 56 S N 1.938 117.547 115.700 -0.152 0.000 2.381 56 S HA -0.155 4.319 4.470 0.007 0.000 0.230 56 S C 2.463 177.072 174.600 0.015 0.000 1.052 56 S CA 1.685 59.855 58.200 -0.050 0.000 1.068 56 S CB -0.775 62.412 63.200 -0.021 0.000 0.918 56 S HN 0.822 nan 8.310 nan 0.000 0.448 57 A N 0.346 123.134 122.820 -0.053 0.000 1.898 57 A HA -0.058 4.266 4.320 0.007 0.000 0.216 57 A C 1.897 179.614 177.584 0.221 0.000 1.181 57 A CA 1.478 53.603 52.037 0.146 0.000 0.620 57 A CB -0.870 18.166 19.000 0.060 0.000 0.819 57 A HN 0.575 nan 8.150 nan 0.000 0.442 58 Y N 0.548 120.970 120.300 0.202 0.000 2.224 58 Y HA -0.181 4.373 4.550 0.006 0.000 0.289 58 Y C 2.400 178.448 175.900 0.246 0.000 1.146 58 Y CA 0.496 58.706 58.100 0.183 0.000 1.182 58 Y CB -1.101 37.446 38.460 0.144 0.000 0.983 58 Y HN 0.449 nan 8.280 nan 0.000 0.524 59 N N 0.640 119.641 118.700 0.502 0.000 2.084 59 N HA -0.135 4.609 4.740 0.007 0.000 0.190 59 N C 2.165 177.776 175.510 0.169 0.000 1.030 59 N CA 1.564 54.910 53.050 0.494 0.000 0.849 59 N CB -0.520 38.085 38.487 0.197 0.000 1.012 59 N HN 0.433 nan 8.380 nan 0.000 0.423 60 G N 0.780 109.395 108.800 -0.308 0.000 2.402 60 G HA2 -0.117 3.847 3.960 0.007 0.000 0.216 60 G HA3 -0.117 3.847 3.960 0.007 0.000 0.216 60 G C 1.835 176.365 174.900 -0.617 0.000 1.162 60 G CA 0.779 45.172 45.100 -1.179 0.000 0.777 60 G HN 0.231 nan 8.290 nan 0.000 0.539 61 V N 0.376 120.226 119.914 -0.107 0.000 2.287 61 V HA -0.158 3.966 4.120 0.007 0.000 0.248 61 V C 2.290 178.448 176.094 0.107 0.000 1.053 61 V CA 1.966 64.341 62.300 0.126 0.000 1.027 61 V CB -0.609 31.216 31.823 0.004 0.000 0.646 61 V HN 0.358 nan 8.190 nan 0.000 0.447 62 F N 0.104 120.000 119.950 -0.091 0.000 2.022 62 F HA -0.162 4.370 4.527 0.007 0.000 0.293 62 F C 2.318 177.999 175.800 -0.199 0.000 1.142 62 F CA 1.708 59.584 58.000 -0.207 0.000 1.177 62 F CB -0.720 38.053 39.000 -0.379 0.000 0.982 62 F HN 0.146 nan 8.300 nan 0.000 0.473 63 Y N 0.205 120.489 120.300 -0.027 0.000 2.181 63 Y HA -0.156 4.397 4.550 0.006 0.000 0.288 63 Y C 2.447 178.317 175.900 -0.049 0.000 1.146 63 Y CA 1.681 59.679 58.100 -0.170 0.000 1.164 63 Y CB -0.925 37.464 38.460 -0.118 0.000 0.982 63 Y HN 0.004 nan 8.280 nan 0.000 0.515 64 K N -0.137 120.347 120.400 0.140 0.000 2.057 64 K HA -0.096 4.228 4.320 0.007 0.000 0.206 64 K C 2.087 178.879 176.600 0.319 0.000 1.050 64 K CA 1.861 58.290 56.287 0.237 0.000 0.935 64 K CB -0.695 31.973 32.500 0.280 0.000 0.715 64 K HN 0.184 nan 8.250 nan 0.000 0.439 65 T N 0.855 115.589 114.554 0.300 0.000 2.746 65 T HA -0.069 4.285 4.350 0.007 0.000 0.267 65 T C 1.798 176.596 174.700 0.163 0.000 1.039 65 T CA 1.447 63.731 62.100 0.307 0.000 1.142 65 T CB -0.190 68.875 68.868 0.327 0.000 0.866 65 T HN 0.128 nan 8.240 nan 0.000 0.444 66 I N 0.400 120.995 120.570 0.043 0.000 2.315 66 I HA -0.169 4.005 4.170 0.007 0.000 0.248 66 I C 2.495 178.704 176.117 0.152 0.000 1.117 66 I CA 1.368 62.681 61.300 0.023 0.000 1.404 66 I CB -0.384 37.553 38.000 -0.105 0.000 1.071 66 I HN 0.299 nan 8.210 nan 0.000 0.419 67 H N 1.093 120.240 119.070 0.128 0.000 2.352 67 H HA -0.208 4.352 4.556 0.007 0.000 0.299 67 H C 1.959 177.458 175.328 0.284 0.000 1.097 67 H CA 1.855 58.021 56.048 0.197 0.000 1.311 67 H CB -0.047 29.815 29.762 0.168 0.000 1.377 67 H HN 0.062 nan 8.280 nan 0.000 0.504 68 L N 0.072 121.399 121.223 0.175 0.000 2.027 68 L HA -0.093 4.251 4.340 0.007 0.000 0.206 68 L C 2.523 179.390 176.870 -0.005 0.000 1.074 68 L CA 1.361 56.274 54.840 0.120 0.000 0.745 68 L CB -0.910 41.254 42.059 0.174 0.000 0.898 68 L HN 0.382 nan 8.230 nan 0.000 0.433 69 L N -1.118 120.124 121.223 0.032 0.000 2.201 69 L HA -0.197 4.147 4.340 0.007 0.000 0.212 69 L C 2.298 179.147 176.870 -0.034 0.000 1.105 69 L CA 0.863 55.701 54.840 -0.004 0.000 0.775 69 L CB -0.372 41.699 42.059 0.020 0.000 0.913 69 L HN 0.349 nan 8.230 nan 0.000 0.440 70 E N -0.192 120.000 120.200 -0.014 0.000 2.268 70 E HA -0.185 4.169 4.350 0.007 0.000 0.195 70 E C 0.960 177.508 176.600 -0.085 0.000 0.995 70 E CA 0.668 57.059 56.400 -0.016 0.000 0.836 70 E CB 0.015 29.745 29.700 0.050 0.000 0.763 70 E HN 0.415 nan 8.360 nan 0.000 0.491 71 N N 0.549 119.136 118.700 -0.189 0.000 2.321 71 N HA -0.032 4.712 4.740 0.007 0.000 0.242 71 N C -0.765 174.549 175.510 -0.327 0.000 1.141 71 N CA -0.051 52.781 53.050 -0.364 0.000 0.864 71 N CB 0.493 38.443 38.487 -0.894 0.000 1.100 71 N HN -0.089 nan 8.380 nan 0.000 0.510 72 D N 0.090 120.373 120.400 -0.195 0.000 2.882 72 D HA -0.219 4.425 4.640 0.007 0.000 0.229 72 D C -0.847 175.354 176.300 -0.165 0.000 1.167 72 D CA 0.755 54.661 54.000 -0.157 0.000 0.759 72 D CB -1.178 39.530 40.800 -0.153 0.000 1.088 72 D HN 0.397 nan 8.370 nan 0.000 0.425 73 I N 0.842 121.312 120.570 -0.167 0.000 2.307 73 I HA 0.149 4.323 4.170 0.007 0.000 0.289 73 I C 0.507 176.597 176.117 -0.045 0.000 1.021 73 I CA -0.244 60.984 61.300 -0.120 0.000 1.224 73 I CB 1.506 39.436 38.000 -0.116 0.000 1.376 73 I HN -0.163 nan 8.210 nan 0.000 0.470 74 T N 8.507 123.043 114.554 -0.030 0.000 2.747 74 T HA 0.326 4.680 4.350 0.007 0.000 0.301 74 T C -2.384 172.330 174.700 0.023 0.000 0.952 74 T CA -1.125 60.978 62.100 0.006 0.000 0.983 74 T CB 0.588 69.457 68.868 0.000 0.000 0.930 74 T HN 0.331 nan 8.240 nan 0.000 0.494 75 P HA 0.615 nan 4.420 nan 0.000 0.290 75 P C -0.922 176.429 177.300 0.085 0.000 1.283 75 P CA -0.974 62.141 63.100 0.026 0.000 0.869 75 P CB 1.537 33.243 31.700 0.009 0.000 1.100 76 I N 1.456 122.035 120.570 0.015 0.000 2.499 76 I HA 0.448 4.622 4.170 0.007 0.000 0.288 76 I C -1.301 174.836 176.117 0.033 0.000 1.048 76 I CA -0.881 60.477 61.300 0.096 0.000 1.062 76 I CB 1.070 39.078 38.000 0.014 0.000 1.238 76 I HN 0.192 nan 8.210 nan 0.000 0.426 77 W N 6.608 127.935 121.300 0.046 0.000 2.316 77 W HA 0.521 5.188 4.660 0.012 0.000 0.311 77 W C -0.648 175.804 176.519 -0.112 0.000 1.217 77 W CA -0.288 57.016 57.345 -0.069 0.000 1.199 77 W CB 1.374 30.841 29.460 0.011 0.000 1.202 77 W HN 0.111 nan 8.180 nan 0.000 0.528 78 V N 5.519 125.331 119.914 -0.170 0.000 2.409 78 V HA 0.415 4.539 4.120 0.007 0.000 0.291 78 V C -0.417 175.511 176.094 -0.277 0.000 1.020 78 V CA -1.048 61.186 62.300 -0.111 0.000 0.848 78 V CB 0.261 32.017 31.823 -0.111 0.000 0.990 78 V HN 0.258 nan 8.190 nan 0.000 0.430 79 F N 1.501 121.537 119.950 0.144 0.000 2.497 79 F HA 0.483 5.015 4.527 0.010 0.000 0.331 79 F C 1.338 177.181 175.800 0.073 0.000 1.060 79 F CA -0.673 57.386 58.000 0.099 0.000 0.989 79 F CB 1.177 40.218 39.000 0.068 0.000 1.245 79 F HN 0.392 nan 8.300 nan 0.000 0.486 80 D N 0.675 121.229 120.400 0.257 0.000 2.234 80 D HA 0.086 4.730 4.640 0.007 0.000 0.205 80 D C 1.160 177.545 176.300 0.142 0.000 0.962 80 D CA 1.425 55.517 54.000 0.153 0.000 0.855 80 D CB -0.203 40.675 40.800 0.130 0.000 0.951 80 D HN 0.757 nan 8.370 nan 0.000 0.500 81 G N 1.728 110.625 108.800 0.161 0.000 2.473 81 G HA2 -0.261 3.704 3.960 0.007 0.000 0.289 81 G HA3 -0.261 3.704 3.960 0.007 0.000 0.289 81 G C 0.634 175.583 174.900 0.082 0.000 1.084 81 G CA 0.480 45.647 45.100 0.112 0.000 1.215 81 G HN 0.168 nan 8.290 nan 0.000 0.527 82 E N 0.188 120.431 120.200 0.071 0.000 2.085 82 E HA -0.008 4.346 4.350 0.007 0.000 0.194 82 E C -0.634 175.994 176.600 0.047 0.000 0.994 82 E CA 1.195 57.630 56.400 0.059 0.000 0.801 82 E CB -1.241 28.486 29.700 0.045 0.000 0.743 82 E HN 0.595 nan 8.360 nan 0.000 0.453 83 P HA -0.112 nan 4.420 nan 0.000 0.268 83 P C -1.958 175.366 177.300 0.040 0.000 1.171 83 P CA -0.350 62.771 63.100 0.034 0.000 0.761 83 P CB -0.136 31.581 31.700 0.029 0.000 0.786 84 P HA -0.279 nan 4.420 nan 0.000 0.239 84 P C 0.341 177.663 177.300 0.036 0.000 0.787 84 P CA 1.361 64.485 63.100 0.040 0.000 1.114 84 P CB -0.286 31.436 31.700 0.035 0.000 0.735 85 K N 0.049 120.467 120.400 0.029 0.000 2.586 85 K HA -0.081 4.243 4.320 0.007 0.000 0.280 85 K C 0.630 177.248 176.600 0.029 0.000 0.972 85 K CA 0.873 57.175 56.287 0.024 0.000 1.040 85 K CB -0.283 32.228 32.500 0.019 0.000 0.870 85 K HN 0.222 nan 8.250 nan 0.000 0.497 86 L N 2.779 124.017 121.223 0.026 0.000 4.269 86 L HA 0.118 4.462 4.340 0.007 0.000 0.423 86 L C -0.983 175.899 176.870 0.021 0.000 1.158 86 L CA -0.285 54.574 54.840 0.031 0.000 1.472 86 L CB 0.152 42.236 42.059 0.042 0.000 1.521 86 L HN 0.436 nan 8.230 nan 0.000 0.603 87 K N 2.453 122.859 120.400 0.010 0.000 2.365 87 K HA -0.125 4.199 4.320 0.007 0.000 0.268 87 K C 0.520 177.114 176.600 -0.010 0.000 1.173 87 K CA 0.659 56.943 56.287 -0.004 0.000 1.204 87 K CB -0.078 32.415 32.500 -0.011 0.000 0.832 87 K HN 0.198 nan 8.250 nan 0.000 0.481 88 E N 3.951 124.141 120.200 -0.017 0.000 1.800 88 E HA -0.106 4.248 4.350 0.007 0.000 0.262 88 E C 0.343 176.917 176.600 -0.044 0.000 1.219 88 E CA -0.215 56.168 56.400 -0.028 0.000 1.051 88 E CB 0.100 29.780 29.700 -0.032 0.000 1.074 88 E HN 0.406 nan 8.360 nan 0.000 0.433 89 K N 1.957 122.334 120.400 -0.037 0.000 2.619 89 K HA -0.224 4.100 4.320 0.007 0.000 0.196 89 K C 0.264 176.837 176.600 -0.045 0.000 1.045 89 K CA 2.061 58.325 56.287 -0.038 0.000 0.922 89 K CB -0.700 31.778 32.500 -0.036 0.000 0.770 89 K HN 0.230 nan 8.250 nan 0.000 0.526 90 T N -0.309 114.211 114.554 -0.056 0.000 3.380 90 T HA 0.262 4.616 4.350 0.007 0.000 0.289 90 T C -0.304 174.344 174.700 -0.086 0.000 1.012 90 T CA -0.648 61.413 62.100 -0.064 0.000 0.944 90 T CB 0.101 68.930 68.868 -0.065 0.000 1.172 90 T HN 0.158 nan 8.240 nan 0.000 0.502 91 R N 1.900 122.355 120.500 -0.076 0.000 2.644 91 R HA 0.260 4.604 4.340 0.007 0.000 0.271 91 R C 0.302 176.565 176.300 -0.063 0.000 1.687 91 R CA -0.090 55.958 56.100 -0.087 0.000 1.655 91 R CB 0.312 30.561 30.300 -0.086 0.000 1.285 91 R HN 0.250 nan 8.270 nan 0.000 0.643 92 K N -0.784 119.578 120.400 -0.064 0.000 2.631 92 K HA 0.039 4.363 4.320 0.007 0.000 0.200 92 K C 1.662 178.226 176.600 -0.061 0.000 1.481 92 K CA 0.523 56.780 56.287 -0.050 0.000 1.087 92 K CB -0.100 32.378 32.500 -0.037 0.000 1.502 92 K HN 0.059 nan 8.250 nan 0.000 0.560 93 V N 1.323 121.195 119.914 -0.070 0.000 2.252 93 V HA -0.300 3.824 4.120 0.007 0.000 0.255 93 V C 2.198 178.232 176.094 -0.100 0.000 1.071 93 V CA 2.144 64.399 62.300 -0.076 0.000 1.050 93 V CB -0.866 30.909 31.823 -0.081 0.000 0.654 93 V HN 0.260 nan 8.190 nan 0.000 0.448 94 R N -0.199 120.214 120.500 -0.145 0.000 2.096 94 R HA 0.359 4.703 4.340 0.007 0.000 0.130 94 R C 1.173 177.397 176.300 -0.126 0.000 1.990 94 R CA 0.125 56.115 56.100 -0.182 0.000 1.660 94 R CB 0.399 30.474 30.300 -0.375 0.000 1.387 94 R HN 0.640 nan 8.270 nan 0.000 0.482 95 R N -0.399 120.023 120.500 -0.130 0.000 3.112 95 R HA 0.406 4.751 4.340 0.007 0.000 0.227 95 R C 0.368 176.655 176.300 -0.023 0.000 1.519 95 R CA -0.434 55.629 56.100 -0.062 0.000 1.051 95 R CB 0.564 30.835 30.300 -0.048 0.000 1.652 95 R HN 0.069 nan 8.270 nan 0.000 0.517 96 E N -1.747 118.461 120.200 0.013 0.000 2.058 96 E HA 0.079 4.433 4.350 0.007 0.000 0.189 96 E C 0.197 176.827 176.600 0.051 0.000 0.942 96 E CA 1.106 57.534 56.400 0.045 0.000 1.323 96 E CB 0.447 30.167 29.700 0.033 0.000 3.151 96 E HN 0.754 nan 8.360 nan 0.000 0.878 97 M N -2.340 117.281 119.600 0.036 0.000 2.053 97 M HA 0.443 4.927 4.480 0.007 0.000 0.171 97 M C 0.623 176.940 176.300 0.027 0.000 2.019 97 M CA -0.142 55.181 55.300 0.038 0.000 0.997 97 M CB 1.470 34.096 32.600 0.044 0.000 1.529 97 M HN -0.174 nan 8.290 nan 0.000 0.630 98 K N -0.355 120.055 120.400 0.017 0.000 1.999 98 K HA 0.136 4.460 4.320 0.007 0.000 0.135 98 K C 0.589 177.190 176.600 0.001 0.000 1.975 98 K CA 0.140 56.432 56.287 0.009 0.000 0.980 98 K CB 0.635 33.144 32.500 0.015 0.000 2.013 98 K HN 0.391 nan 8.250 nan 0.000 0.408 99 E N 1.493 121.693 120.200 0.000 0.000 2.455 99 E HA -0.133 4.221 4.350 0.007 0.000 0.202 99 E C 1.492 178.087 176.600 -0.009 0.000 1.045 99 E CA 0.875 57.271 56.400 -0.006 0.000 0.872 99 E CB 0.301 30.000 29.700 -0.002 0.000 0.792 99 E HN 0.134 nan 8.360 nan 0.000 0.542 100 K N 0.363 120.757 120.400 -0.011 0.000 1.993 100 K HA -0.009 4.315 4.320 0.007 0.000 0.220 100 K C 0.701 177.296 176.600 -0.007 0.000 1.028 100 K CA 0.973 57.252 56.287 -0.014 0.000 0.994 100 K CB -0.098 32.387 32.500 -0.026 0.000 0.788 100 K HN 0.027 nan 8.250 nan 0.000 0.445 101 A N 0.162 122.980 122.820 -0.002 0.000 2.346 101 A HA 0.303 4.627 4.320 0.007 0.000 0.313 101 A C -0.437 177.152 177.584 0.008 0.000 1.140 101 A CA -0.337 51.703 52.037 0.005 0.000 0.826 101 A CB 1.186 20.194 19.000 0.013 0.000 1.332 101 A HN 0.504 nan 8.150 nan 0.000 0.457 102 E N -0.934 119.270 120.200 0.007 0.000 2.282 102 E HA -0.235 4.119 4.350 0.007 0.000 0.228 102 E C 0.381 176.983 176.600 0.003 0.000 1.314 102 E CA 0.798 57.202 56.400 0.007 0.000 0.716 102 E CB -1.261 28.448 29.700 0.014 0.000 1.167 102 E HN 0.620 nan 8.360 nan 0.000 0.372 103 L N -2.090 119.131 121.223 -0.003 0.000 2.660 103 L HA 0.206 4.550 4.340 0.007 0.000 0.238 103 L C 0.004 176.864 176.870 -0.017 0.000 1.161 103 L CA -0.042 54.794 54.840 -0.008 0.000 0.937 103 L CB -0.278 41.774 42.059 -0.012 0.000 1.122 103 L HN -0.017 nan 8.230 nan 0.000 0.435 104 K N 1.280 121.672 120.400 -0.014 0.000 5.946 104 K HA -0.090 4.234 4.320 0.007 0.000 0.541 104 K C -0.414 176.169 176.600 -0.028 0.000 1.298 104 K CA 0.847 57.122 56.287 -0.020 0.000 1.487 104 K CB -0.976 31.511 32.500 -0.022 0.000 1.783 104 K HN 0.524 nan 8.250 nan 0.000 0.380 105 M N 1.357 120.943 119.600 -0.024 0.000 2.134 105 M HA 0.676 5.160 4.480 0.007 0.000 0.310 105 M C -1.199 175.086 176.300 -0.025 0.000 0.966 105 M CA -0.172 55.111 55.300 -0.029 0.000 0.922 105 M CB 1.343 33.928 32.600 -0.025 0.000 1.537 105 M HN 0.410 nan 8.290 nan 0.000 0.424 106 K N 1.838 122.219 120.400 -0.031 0.000 2.670 106 K HA 0.527 4.851 4.320 0.007 0.000 0.289 106 K C -1.476 175.106 176.600 -0.031 0.000 1.045 106 K CA -0.747 55.524 56.287 -0.026 0.000 0.834 106 K CB 0.830 33.317 32.500 -0.022 0.000 1.531 106 K HN 0.599 nan 8.250 nan 0.000 0.376 107 E N 0.055 120.241 120.200 -0.024 0.000 2.229 107 E HA 0.620 4.974 4.350 0.007 0.000 0.283 107 E C -1.316 175.266 176.600 -0.029 0.000 1.030 107 E CA -0.284 56.101 56.400 -0.024 0.000 0.836 107 E CB 0.823 30.515 29.700 -0.013 0.000 1.068 107 E HN 0.719 nan 8.360 nan 0.000 0.401 108 A N 4.486 127.281 122.820 -0.042 0.000 2.581 108 A HA 0.424 4.748 4.320 0.007 0.000 0.309 108 A C -1.040 176.486 177.584 -0.097 0.000 1.022 108 A CA -0.639 51.367 52.037 -0.052 0.000 0.833 108 A CB 0.276 19.244 19.000 -0.053 0.000 1.208 108 A HN 0.644 nan 8.150 nan 0.000 0.388 109 I N 1.333 121.840 120.570 -0.104 0.000 2.618 109 I HA 0.216 4.390 4.170 0.007 0.000 0.316 109 I C -0.314 175.714 176.117 -0.149 0.000 1.589 109 I CA 0.031 61.182 61.300 -0.247 0.000 0.774 109 I CB -0.084 37.792 38.000 -0.207 0.000 1.948 109 I HN 0.694 nan 8.210 nan 0.000 0.572 110 K N 1.868 122.241 120.400 -0.045 0.000 2.520 110 K HA 0.273 4.597 4.320 0.007 0.000 0.256 110 K C 1.294 178.061 176.600 0.279 0.000 1.033 110 K CA -0.073 56.309 56.287 0.157 0.000 1.007 110 K CB 0.948 33.497 32.500 0.081 0.000 1.330 110 K HN 0.360 nan 8.250 nan 0.000 0.507 111 K N 0.719 121.290 120.400 0.284 0.000 2.127 111 K HA -0.230 4.094 4.320 0.007 0.000 0.208 111 K C 1.294 178.022 176.600 0.213 0.000 1.047 111 K CA 2.431 58.886 56.287 0.279 0.000 0.927 111 K CB -0.208 32.372 32.500 0.134 0.000 0.716 111 K HN 0.661 nan 8.250 nan 0.000 0.450 112 E N 0.537 120.800 120.200 0.104 0.000 2.208 112 E HA -0.185 4.169 4.350 0.007 0.000 0.193 112 E C 1.881 178.478 176.600 -0.006 0.000 0.988 112 E CA 1.060 57.488 56.400 0.048 0.000 0.828 112 E CB -0.334 29.378 29.700 0.020 0.000 0.763 112 E HN 0.468 nan 8.360 nan 0.000 0.478 113 D N 0.712 121.054 120.400 -0.096 0.000 2.178 113 D HA -0.153 4.491 4.640 0.007 0.000 0.202 113 D C 1.383 177.449 176.300 -0.390 0.000 0.974 113 D CA 0.881 54.694 54.000 -0.313 0.000 0.841 113 D CB -0.035 40.441 40.800 -0.539 0.000 0.953 113 D HN 0.256 nan 8.370 nan 0.000 0.478 114 F N 0.496 120.453 119.950 0.010 0.000 2.619 114 F HA 0.192 4.723 4.527 0.007 0.000 0.293 114 F C 2.436 178.248 175.800 0.021 0.000 1.119 114 F CA 0.036 58.045 58.000 0.015 0.000 1.445 114 F CB -0.092 38.916 39.000 0.013 0.000 1.119 114 F HN -0.105 nan 8.300 nan 0.000 0.573 115 E N 0.851 121.156 120.200 0.176 0.000 2.274 115 E HA -0.205 4.149 4.350 0.007 0.000 0.194 115 E C 1.901 178.545 176.600 0.074 0.000 0.996 115 E CA 0.882 57.349 56.400 0.112 0.000 0.840 115 E CB 0.033 29.785 29.700 0.087 0.000 0.772 115 E HN 0.444 nan 8.360 nan 0.000 0.491 116 E N -0.676 119.549 120.200 0.041 0.000 2.442 116 E HA 0.038 4.392 4.350 0.007 0.000 0.195 116 E C 1.640 178.263 176.600 0.038 0.000 1.030 116 E CA 0.676 57.089 56.400 0.022 0.000 0.869 116 E CB 0.027 29.711 29.700 -0.027 0.000 0.857 116 E HN 0.282 nan 8.360 nan 0.000 0.505 117 A N 1.305 124.154 122.820 0.049 0.000 1.865 117 A HA -0.144 4.180 4.320 0.007 0.000 0.217 117 A C 2.448 180.097 177.584 0.108 0.000 1.191 117 A CA 1.890 53.973 52.037 0.076 0.000 0.623 117 A CB -1.037 18.045 19.000 0.137 0.000 0.826 117 A HN 0.427 nan 8.150 nan 0.000 0.444 118 A N -1.173 121.708 122.820 0.101 0.000 2.119 118 A HA 0.007 4.331 4.320 0.007 0.000 0.217 118 A C 1.522 179.163 177.584 0.094 0.000 1.153 118 A CA 0.830 52.922 52.037 0.092 0.000 0.692 118 A CB -0.214 18.832 19.000 0.077 0.000 0.799 118 A HN 0.361 nan 8.150 nan 0.000 0.458 119 K N -0.646 119.812 120.400 0.097 0.000 2.737 119 K HA 0.216 4.541 4.320 0.007 0.000 0.251 119 K C -0.399 176.312 176.600 0.184 0.000 1.280 119 K CA -0.021 56.327 56.287 0.101 0.000 1.219 119 K CB -0.108 32.432 32.500 0.067 0.000 1.587 119 K HN 0.627 nan 8.250 nan 0.000 0.279 120 Y N -0.899 119.409 120.300 0.013 0.000 3.054 120 Y HA 0.075 4.629 4.550 0.007 0.000 0.134 120 Y C 1.600 177.512 175.900 0.021 0.000 0.934 120 Y CA 0.520 58.627 58.100 0.012 0.000 1.895 120 Y CB -0.490 37.975 38.460 0.009 0.000 1.298 120 Y HN 0.077 nan 8.280 nan 0.000 0.239 121 A N 1.809 124.485 122.820 -0.241 0.000 1.944 121 A HA -0.405 3.919 4.320 0.007 0.000 0.222 121 A C 2.171 179.643 177.584 -0.187 0.000 1.237 121 A CA 3.237 55.097 52.037 -0.295 0.000 0.668 121 A CB -1.144 17.805 19.000 -0.085 0.000 0.830 121 A HN 0.580 nan 8.150 nan 0.000 0.471 122 K N -0.894 119.459 120.400 -0.078 0.000 2.160 122 K HA -0.254 4.070 4.320 0.007 0.000 0.206 122 K C 2.112 178.674 176.600 -0.063 0.000 1.047 122 K CA 1.731 57.994 56.287 -0.040 0.000 0.930 122 K CB -0.143 32.351 32.500 -0.009 0.000 0.720 122 K HN 0.283 nan 8.250 nan 0.000 0.450 123 R N 1.004 121.450 120.500 -0.090 0.000 2.139 123 R HA -0.100 4.244 4.340 0.007 0.000 0.243 123 R C 1.454 177.716 176.300 -0.063 0.000 1.145 123 R CA 1.450 57.512 56.100 -0.064 0.000 0.976 123 R CB -1.099 29.172 30.300 -0.048 0.000 0.866 123 R HN 0.189 nan 8.270 nan 0.000 0.449 124 V N 1.985 121.837 119.914 -0.103 0.000 3.458 124 V HA 0.048 4.172 4.120 0.007 0.000 0.318 124 V C -0.159 175.957 176.094 0.037 0.000 1.182 124 V CA 0.678 62.956 62.300 -0.035 0.000 1.303 124 V CB -1.909 29.869 31.823 -0.076 0.000 1.073 124 V HN 0.788 nan 8.190 nan 0.000 0.418 125 S N 0.055 115.770 115.700 0.025 0.000 2.759 125 S HA -0.363 4.111 4.470 0.007 0.000 0.634 125 S C 0.592 175.252 174.600 0.100 0.000 3.195 125 S CA 1.333 59.551 58.200 0.030 0.000 3.412 125 S CB -1.245 62.035 63.200 0.134 0.000 0.333 125 S HN 0.531 nan 8.310 nan 0.000 1.789 126 Y N 0.213 120.551 120.300 0.063 0.000 2.421 126 Y HA 0.241 4.794 4.550 0.006 0.000 0.292 126 Y C 1.668 177.575 175.900 0.011 0.000 1.136 126 Y CA 0.552 58.671 58.100 0.031 0.000 1.255 126 Y CB -0.313 38.166 38.460 0.032 0.000 0.991 126 Y HN 0.505 nan 8.280 nan 0.000 0.552 127 L N 2.671 123.999 121.223 0.175 0.000 2.404 127 L HA 0.105 4.449 4.340 0.007 0.000 0.277 127 L C 0.406 177.293 176.870 0.027 0.000 1.184 127 L CA -0.077 54.773 54.840 0.018 0.000 1.013 127 L CB -0.557 41.366 42.059 -0.225 0.000 1.318 127 L HN 0.163 nan 8.230 nan 0.000 0.435 128 T N 0.444 115.021 114.554 0.039 0.000 2.918 128 T HA 0.349 4.703 4.350 0.007 0.000 0.283 128 T C -1.814 172.893 174.700 0.012 0.000 1.001 128 T CA -1.820 60.296 62.100 0.027 0.000 1.041 128 T CB 1.444 70.335 68.868 0.038 0.000 1.028 128 T HN 0.206 nan 8.240 nan 0.000 0.511 129 P HA -0.097 nan 4.420 nan 0.000 0.216 129 P C 1.495 178.789 177.300 -0.011 0.000 1.150 129 P CA 0.985 64.079 63.100 -0.009 0.000 0.837 129 P CB 0.068 31.763 31.700 -0.009 0.000 0.786 130 K N -0.163 120.242 120.400 0.007 0.000 2.057 130 K HA -0.098 4.226 4.320 0.007 0.000 0.207 130 K C 2.082 178.716 176.600 0.057 0.000 1.049 130 K CA 1.544 57.841 56.287 0.017 0.000 0.931 130 K CB -1.209 31.310 32.500 0.031 0.000 0.714 130 K HN 0.039 nan 8.250 nan 0.000 0.440 131 M N -0.223 119.433 119.600 0.092 0.000 2.175 131 M HA -0.124 4.360 4.480 0.007 0.000 0.264 131 M C 1.559 177.953 176.300 0.155 0.000 1.063 131 M CA 1.439 56.853 55.300 0.190 0.000 1.119 131 M CB 0.088 32.753 32.600 0.108 0.000 1.377 131 M HN 0.043 nan 8.290 nan 0.000 0.415 132 V N 0.642 120.576 119.914 0.034 0.000 2.343 132 V HA -0.226 3.898 4.120 0.007 0.000 0.247 132 V C 2.167 178.147 176.094 -0.189 0.000 1.051 132 V CA 1.771 64.041 62.300 -0.051 0.000 1.036 132 V CB -0.828 30.959 31.823 -0.061 0.000 0.654 132 V HN 0.432 nan 8.190 nan 0.000 0.451 133 E N 0.424 120.538 120.200 -0.143 0.000 2.106 133 E HA -0.149 4.205 4.350 0.007 0.000 0.192 133 E C 2.031 178.518 176.600 -0.188 0.000 0.984 133 E CA 1.219 57.501 56.400 -0.197 0.000 0.806 133 E CB -0.644 28.981 29.700 -0.126 0.000 0.750 133 E HN 0.692 nan 8.360 nan 0.000 0.458 134 N N -0.724 117.924 118.700 -0.087 0.000 2.223 134 N HA -0.136 4.608 4.740 0.007 0.000 0.185 134 N C 1.544 176.925 175.510 -0.215 0.000 1.016 134 N CA 0.995 53.977 53.050 -0.114 0.000 0.863 134 N CB -0.063 38.444 38.487 0.034 0.000 0.983 134 N HN 0.157 nan 8.380 nan 0.000 0.429 135 C N 1.066 120.312 119.300 -0.090 0.000 2.440 135 C HA -0.009 4.455 4.460 0.007 0.000 0.278 135 C C 2.375 177.152 174.990 -0.354 0.000 1.295 135 C CA 0.548 59.498 59.018 -0.113 0.000 1.738 135 C CB -0.603 27.157 27.740 0.035 0.000 1.987 135 C HN 0.443 nan 8.230 nan 0.000 0.492 136 K N -0.349 119.719 120.400 -0.554 0.000 2.057 136 K HA -0.168 4.156 4.320 0.007 0.000 0.206 136 K C 1.970 178.351 176.600 -0.364 0.000 1.050 136 K CA 1.481 57.284 56.287 -0.806 0.000 0.935 136 K CB -0.400 31.433 32.500 -1.112 0.000 0.715 136 K HN 0.580 nan 8.250 nan 0.000 0.439 137 Y N 1.879 121.927 120.300 -0.420 0.000 2.181 137 Y HA -0.214 4.340 4.550 0.007 0.000 0.288 137 Y C 1.998 177.638 175.900 -0.434 0.000 1.146 137 Y CA 1.039 58.913 58.100 -0.377 0.000 1.164 137 Y CB -0.436 37.737 38.460 -0.479 0.000 0.982 137 Y HN -0.040 nan 8.280 nan 0.000 0.515 138 L N 0.125 120.939 121.223 -0.681 0.000 2.046 138 L HA -0.187 4.157 4.340 0.007 0.000 0.208 138 L C 2.146 178.774 176.870 -0.404 0.000 1.077 138 L CA 1.746 56.167 54.840 -0.700 0.000 0.747 138 L CB -0.915 40.843 42.059 -0.502 0.000 0.896 138 L HN 0.357 nan 8.230 nan 0.000 0.432 139 L N -0.727 120.317 121.223 -0.297 0.000 2.083 139 L HA -0.190 4.154 4.340 0.007 0.000 0.209 139 L C 2.740 179.574 176.870 -0.060 0.000 1.083 139 L CA 1.416 56.160 54.840 -0.161 0.000 0.752 139 L CB -0.750 41.234 42.059 -0.124 0.000 0.899 139 L HN 0.549 nan 8.230 nan 0.000 0.433 140 S N 0.116 115.784 115.700 -0.053 0.000 2.368 140 S HA -0.174 4.300 4.470 0.007 0.000 0.225 140 S C 1.967 176.486 174.600 -0.135 0.000 1.030 140 S CA 0.943 59.128 58.200 -0.026 0.000 0.999 140 S CB -0.678 62.537 63.200 0.025 0.000 0.844 140 S HN 0.368 nan 8.310 nan 0.000 0.459 141 L N 0.184 121.222 121.223 -0.310 0.000 2.131 141 L HA 0.041 4.385 4.340 0.007 0.000 0.210 141 L C 2.719 179.505 176.870 -0.140 0.000 1.092 141 L CA 1.365 56.025 54.840 -0.300 0.000 0.759 141 L CB -0.500 41.244 42.059 -0.524 0.000 0.903 141 L HN 0.378 nan 8.230 nan 0.000 0.435 142 M N -0.932 118.602 119.600 -0.109 0.000 2.619 142 M HA 0.073 4.557 4.480 0.007 0.000 0.251 142 M C 1.378 177.678 176.300 0.000 0.000 1.106 142 M CA 0.872 56.163 55.300 -0.014 0.000 1.086 142 M CB -0.001 32.604 32.600 0.009 0.000 1.465 142 M HN 0.415 nan 8.290 nan 0.000 0.506 143 G N 1.301 110.094 108.800 -0.013 0.000 2.143 143 G HA2 -0.207 3.758 3.960 0.007 0.000 0.248 143 G HA3 -0.207 3.758 3.960 0.007 0.000 0.248 143 G C -0.025 174.892 174.900 0.028 0.000 0.991 143 G CA -0.307 44.793 45.100 0.000 0.000 0.689 143 G HN 0.370 nan 8.290 nan 0.000 0.522 144 I N 2.092 122.695 120.570 0.055 0.000 2.342 144 I HA 0.328 4.502 4.170 0.007 0.000 0.291 144 I C -1.591 174.629 176.117 0.170 0.000 1.010 144 I CA -3.212 58.160 61.300 0.120 0.000 1.308 144 I CB 0.711 38.798 38.000 0.144 0.000 1.400 144 I HN -0.052 nan 8.210 nan 0.000 0.488 145 P HA 0.249 nan 4.420 nan 0.000 0.275 145 P C -1.360 176.128 177.300 0.313 0.000 1.227 145 P CA 0.143 63.333 63.100 0.150 0.000 0.781 145 P CB 0.664 32.427 31.700 0.104 0.000 0.906 146 Y N 0.179 120.615 120.300 0.227 0.000 2.609 146 Y HA 0.734 5.287 4.550 0.005 0.000 0.342 146 Y C -1.387 174.670 175.900 0.260 0.000 1.058 146 Y CA -1.544 56.750 58.100 0.324 0.000 1.055 146 Y CB 0.889 39.654 38.460 0.509 0.000 1.292 146 Y HN 0.145 nan 8.280 nan 0.000 0.476 147 V N 1.001 121.222 119.914 0.512 0.000 2.735 147 V HA 0.448 4.572 4.120 0.007 0.000 0.310 147 V C -0.945 175.431 176.094 0.470 0.000 1.061 147 V CA -1.205 61.308 62.300 0.354 0.000 0.913 147 V CB 1.787 33.714 31.823 0.173 0.000 1.005 147 V HN 0.828 nan 8.190 nan 0.000 0.428 148 E N 2.577 122.998 120.200 0.368 0.000 2.063 148 E HA 0.611 4.965 4.350 0.007 0.000 0.265 148 E C -0.052 176.672 176.600 0.207 0.000 0.919 148 E CA -0.438 56.153 56.400 0.317 0.000 0.756 148 E CB 1.772 31.633 29.700 0.268 0.000 1.120 148 E HN 0.880 nan 8.360 nan 0.000 0.414 149 A N 4.439 127.365 122.820 0.176 0.000 2.466 149 A HA 0.144 4.468 4.320 0.007 0.000 0.238 149 A C -1.440 176.196 177.584 0.087 0.000 1.074 149 A CA -0.958 51.146 52.037 0.112 0.000 0.774 149 A CB 0.023 19.064 19.000 0.068 0.000 1.015 149 A HN 0.383 nan 8.150 nan 0.000 0.498 150 P HA -0.084 nan 4.420 nan 0.000 0.218 150 P C 0.690 178.011 177.300 0.035 0.000 1.148 150 P CA 2.040 65.163 63.100 0.039 0.000 0.822 150 P CB 0.225 31.932 31.700 0.012 0.000 0.784 151 S N -3.048 112.670 115.700 0.029 0.000 4.055 151 S HA 0.147 4.621 4.470 0.007 0.000 0.180 151 S C -0.210 174.410 174.600 0.033 0.000 1.191 151 S CA -0.661 57.559 58.200 0.033 0.000 1.195 151 S CB 0.019 63.231 63.200 0.021 0.000 1.932 151 S HN -0.159 nan 8.310 nan 0.000 0.781 152 E N 1.889 122.095 120.200 0.010 0.000 2.351 152 E HA 0.257 4.611 4.350 0.007 0.000 0.266 152 E C 1.039 177.600 176.600 -0.065 0.000 1.031 152 E CA 0.276 56.667 56.400 -0.016 0.000 0.911 152 E CB 0.886 30.565 29.700 -0.036 0.000 0.986 152 E HN 0.698 nan 8.360 nan 0.000 0.446 153 G N 3.942 112.723 108.800 -0.031 0.000 2.422 153 G HA2 -0.283 3.681 3.960 0.007 0.000 0.218 153 G HA3 -0.283 3.681 3.960 0.007 0.000 0.218 153 G C 1.240 176.070 174.900 -0.116 0.000 1.140 153 G CA 0.475 45.548 45.100 -0.045 0.000 0.775 153 G HN 0.570 nan 8.290 nan 0.000 0.545 154 E N 1.180 121.289 120.200 -0.152 0.000 2.153 154 E HA -0.021 4.333 4.350 0.007 0.000 0.194 154 E C 2.489 178.857 176.600 -0.388 0.000 0.988 154 E CA 1.140 57.420 56.400 -0.199 0.000 0.811 154 E CB -0.494 29.135 29.700 -0.117 0.000 0.746 154 E HN 0.347 nan 8.360 nan 0.000 0.466 155 A N 1.266 123.722 122.820 -0.606 0.000 1.897 155 A HA -0.192 4.132 4.320 0.007 0.000 0.215 155 A C 2.251 179.716 177.584 -0.199 0.000 1.181 155 A CA 1.598 53.215 52.037 -0.699 0.000 0.620 155 A CB -0.475 18.153 19.000 -0.620 0.000 0.821 155 A HN 0.275 nan 8.150 nan 0.000 0.443 156 Q N 0.155 119.885 119.800 -0.116 0.000 2.079 156 Q HA -0.013 4.331 4.340 0.007 0.000 0.200 156 Q C 1.982 178.002 176.000 0.033 0.000 0.974 156 Q CA 2.212 58.023 55.803 0.014 0.000 0.840 156 Q CB -0.602 28.146 28.738 0.017 0.000 0.898 156 Q HN 0.519 nan 8.270 nan 0.000 0.430 157 A N -0.499 122.289 122.820 -0.052 0.000 1.933 157 A HA -0.143 4.181 4.320 0.007 0.000 0.218 157 A C 2.309 179.877 177.584 -0.027 0.000 1.175 157 A CA 1.729 53.724 52.037 -0.070 0.000 0.628 157 A CB -0.731 18.205 19.000 -0.107 0.000 0.814 157 A HN 0.440 nan 8.150 nan 0.000 0.444 158 S N -1.429 114.271 115.700 -0.001 0.000 2.356 158 S HA -0.178 4.296 4.470 0.007 0.000 0.223 158 S C 1.851 176.519 174.600 0.113 0.000 1.032 158 S CA 1.473 59.711 58.200 0.063 0.000 1.005 158 S CB -0.620 62.661 63.200 0.135 0.000 0.867 158 S HN 0.721 nan 8.310 nan 0.000 0.449 159 Y N 2.145 122.455 120.300 0.017 0.000 2.165 159 Y HA -0.154 4.399 4.550 0.004 0.000 0.286 159 Y C 2.105 178.033 175.900 0.046 0.000 1.155 159 Y CA 1.482 59.610 58.100 0.047 0.000 1.164 159 Y CB -0.519 37.974 38.460 0.055 0.000 0.978 159 Y HN 0.172 nan 8.280 nan 0.000 0.513 160 M N -0.250 119.309 119.600 -0.067 0.000 2.159 160 M HA -0.154 4.330 4.480 0.007 0.000 0.263 160 M C 2.438 178.659 176.300 -0.132 0.000 1.063 160 M CA 1.681 56.877 55.300 -0.173 0.000 1.110 160 M CB -0.399 32.094 32.600 -0.178 0.000 1.374 160 M HN 0.410 nan 8.290 nan 0.000 0.411 161 A N 0.229 123.001 122.820 -0.081 0.000 1.897 161 A HA -0.118 4.206 4.320 0.007 0.000 0.215 161 A C 2.101 179.648 177.584 -0.062 0.000 1.181 161 A CA 1.462 53.462 52.037 -0.062 0.000 0.620 161 A CB -0.405 18.559 19.000 -0.060 0.000 0.821 161 A HN 0.354 nan 8.150 nan 0.000 0.443 162 K N 0.117 120.486 120.400 -0.052 0.000 2.063 162 K HA -0.117 4.207 4.320 0.007 0.000 0.208 162 K C 1.832 178.390 176.600 -0.070 0.000 1.048 162 K CA 1.621 57.889 56.287 -0.032 0.000 0.928 162 K CB -0.109 32.410 32.500 0.031 0.000 0.713 162 K HN 0.380 nan 8.250 nan 0.000 0.442 163 K N -0.921 119.381 120.400 -0.165 0.000 2.362 163 K HA -0.034 4.290 4.320 0.007 0.000 0.200 163 K C 1.042 177.598 176.600 -0.074 0.000 1.046 163 K CA 0.897 57.085 56.287 -0.164 0.000 0.952 163 K CB 0.256 32.567 32.500 -0.315 0.000 0.753 163 K HN 0.433 nan 8.250 nan 0.000 0.466 164 G N 1.825 110.597 108.800 -0.047 0.000 2.157 164 G HA2 -0.221 3.743 3.960 0.007 0.000 0.239 164 G HA3 -0.221 3.743 3.960 0.007 0.000 0.239 164 G C 0.362 175.275 174.900 0.021 0.000 0.982 164 G CA 0.398 45.500 45.100 0.003 0.000 0.650 164 G HN 0.239 nan 8.290 nan 0.000 0.527 165 D N -0.443 119.960 120.400 0.006 0.000 2.224 165 D HA 0.176 4.820 4.640 0.007 0.000 0.205 165 D C 1.591 177.917 176.300 0.043 0.000 0.965 165 D CA 1.787 55.812 54.000 0.042 0.000 0.852 165 D CB 0.346 41.197 40.800 0.086 0.000 0.947 165 D HN 1.098 nan 8.370 nan 0.000 0.494 166 V N -3.955 115.978 119.914 0.032 0.000 3.078 166 V HA 0.370 4.494 4.120 0.007 0.000 0.311 166 V C 0.104 176.272 176.094 0.124 0.000 1.138 166 V CA -1.198 61.141 62.300 0.064 0.000 1.007 166 V CB 1.922 33.752 31.823 0.011 0.000 1.045 166 V HN 0.005 nan 8.190 nan 0.000 0.432 167 W N 2.504 123.784 121.300 -0.034 0.000 2.476 167 W HA 0.636 5.319 4.660 0.038 0.000 0.281 167 W C 0.654 177.161 176.519 -0.020 0.000 1.230 167 W CA 1.414 58.744 57.345 -0.025 0.000 1.287 167 W CB 0.225 29.671 29.460 -0.024 0.000 1.108 167 W HN 1.142 nan 8.180 nan 0.000 0.567 168 A N -0.973 121.861 122.820 0.023 0.000 2.564 168 A HA 0.556 4.880 4.320 0.007 0.000 0.291 168 A C -1.857 175.691 177.584 -0.059 0.000 1.102 168 A CA -0.688 51.269 52.037 -0.134 0.000 0.660 168 A CB 0.791 19.656 19.000 -0.225 0.000 1.283 168 A HN -0.153 nan 8.150 nan 0.000 0.430 169 V N 0.793 120.657 119.914 -0.084 0.000 2.427 169 V HA 0.463 4.587 4.120 0.007 0.000 0.286 169 V C -0.257 175.786 176.094 -0.085 0.000 1.034 169 V CA -0.483 61.768 62.300 -0.082 0.000 0.893 169 V CB 1.452 33.236 31.823 -0.065 0.000 0.982 169 V HN 0.646 nan 8.190 nan 0.000 0.452 170 V N 4.767 124.612 119.914 -0.115 0.000 2.383 170 V HA 0.707 4.831 4.120 0.007 0.000 0.275 170 V C 0.184 176.187 176.094 -0.152 0.000 1.036 170 V CA 0.366 62.596 62.300 -0.118 0.000 0.889 170 V CB 1.315 33.054 31.823 -0.139 0.000 0.985 170 V HN 0.987 nan 8.190 nan 0.000 0.459 171 S N 3.186 118.808 115.700 -0.130 0.000 2.611 171 S HA 0.319 4.793 4.470 0.007 0.000 0.270 171 S C -0.220 174.289 174.600 -0.151 0.000 1.131 171 S CA -0.536 57.581 58.200 -0.139 0.000 0.826 171 S CB 2.063 65.194 63.200 -0.115 0.000 1.095 171 S HN 0.561 nan 8.310 nan 0.000 0.461 172 Q N 0.849 120.561 119.800 -0.146 0.000 2.408 172 Q HA 0.257 4.601 4.340 0.007 0.000 0.205 172 Q C -0.558 175.297 176.000 -0.241 0.000 0.919 172 Q CA 0.619 56.321 55.803 -0.168 0.000 0.932 172 Q CB -0.042 28.633 28.738 -0.106 0.000 1.058 172 Q HN 0.564 nan 8.270 nan 0.000 0.517 173 D N -0.884 119.404 120.400 -0.187 0.000 2.294 173 D HA 0.124 4.768 4.640 0.007 0.000 0.250 173 D C 0.374 176.563 176.300 -0.186 0.000 1.058 173 D CA -0.365 53.549 54.000 -0.144 0.000 0.950 173 D CB 0.625 41.412 40.800 -0.023 0.000 1.158 173 D HN -0.035 nan 8.370 nan 0.000 0.453 174 Y N -0.048 120.294 120.300 0.069 0.000 2.478 174 Y HA 0.025 4.575 4.550 -0.000 0.000 0.261 174 Y C 1.397 177.399 175.900 0.170 0.000 1.127 174 Y CA 0.056 58.238 58.100 0.137 0.000 1.288 174 Y CB 0.118 38.715 38.460 0.229 0.000 1.084 174 Y HN 0.283 nan 8.280 nan 0.000 0.530 175 D N 0.645 121.197 120.400 0.253 0.000 2.239 175 D HA -0.269 4.375 4.640 0.007 0.000 0.202 175 D C 2.188 178.723 176.300 0.392 0.000 0.993 175 D CA 1.450 55.617 54.000 0.279 0.000 0.874 175 D CB -0.209 40.763 40.800 0.285 0.000 0.922 175 D HN 0.361 nan 8.370 nan 0.000 0.464 176 A N 0.241 123.247 122.820 0.309 0.000 2.024 176 A HA -0.149 4.175 4.320 0.007 0.000 0.220 176 A C 2.107 179.880 177.584 0.316 0.000 1.164 176 A CA 0.879 53.103 52.037 0.312 0.000 0.643 176 A CB -0.674 18.407 19.000 0.136 0.000 0.806 176 A HN 0.258 nan 8.150 nan 0.000 0.451 177 L N -0.787 120.596 121.223 0.267 0.000 2.083 177 L HA -0.171 4.173 4.340 0.007 0.000 0.209 177 L C 2.362 179.344 176.870 0.187 0.000 1.083 177 L CA 0.953 55.920 54.840 0.212 0.000 0.752 177 L CB -0.527 41.673 42.059 0.236 0.000 0.899 177 L HN 0.380 nan 8.230 nan 0.000 0.433 178 L N -1.537 119.791 121.223 0.175 0.000 2.265 178 L HA -0.210 4.134 4.340 0.007 0.000 0.215 178 L C 1.674 178.542 176.870 -0.003 0.000 1.117 178 L CA 1.110 55.920 54.840 -0.051 0.000 0.782 178 L CB -0.393 41.405 42.059 -0.435 0.000 0.914 178 L HN 0.265 nan 8.230 nan 0.000 0.441 179 Y N -0.378 120.075 120.300 0.254 0.000 2.470 179 Y HA 0.229 4.779 4.550 -0.001 0.000 0.284 179 Y C 1.698 177.696 175.900 0.164 0.000 1.188 179 Y CA 0.402 58.655 58.100 0.255 0.000 1.269 179 Y CB 0.232 38.835 38.460 0.238 0.000 1.094 179 Y HN 0.229 nan 8.280 nan 0.000 0.518 180 G N -0.004 108.934 108.800 0.230 0.000 2.141 180 G HA2 -0.237 3.727 3.960 0.007 0.000 0.242 180 G HA3 -0.237 3.727 3.960 0.007 0.000 0.242 180 G C 0.354 175.330 174.900 0.127 0.000 0.982 180 G CA -0.155 45.038 45.100 0.155 0.000 0.662 180 G HN 0.607 nan 8.290 nan 0.000 0.527 181 A N 0.563 123.471 122.820 0.145 0.000 2.545 181 A HA 0.575 4.899 4.320 0.007 0.000 0.253 181 A C -0.067 177.526 177.584 0.016 0.000 1.074 181 A CA 0.175 52.256 52.037 0.073 0.000 0.760 181 A CB 0.443 19.488 19.000 0.076 0.000 1.005 181 A HN 0.161 nan 8.150 nan 0.000 0.506 182 P HA -0.033 nan 4.420 nan 0.000 0.219 182 P C 0.269 177.483 177.300 -0.143 0.000 1.150 182 P CA 1.122 64.175 63.100 -0.078 0.000 0.814 182 P CB 0.265 31.905 31.700 -0.100 0.000 0.787 183 R N -1.423 118.957 120.500 -0.200 0.000 2.651 183 R HA 0.596 4.940 4.340 0.007 0.000 0.278 183 R C -1.659 174.527 176.300 -0.191 0.000 1.010 183 R CA -0.784 55.150 56.100 -0.277 0.000 0.896 183 R CB 2.743 32.670 30.300 -0.621 0.000 1.211 183 R HN -0.282 nan 8.270 nan 0.000 0.456 184 V N 2.717 122.555 119.914 -0.127 0.000 2.735 184 V HA 0.522 4.646 4.120 0.007 0.000 0.310 184 V C -0.852 175.202 176.094 -0.066 0.000 1.061 184 V CA -0.762 61.494 62.300 -0.073 0.000 0.913 184 V CB 2.376 34.193 31.823 -0.011 0.000 1.005 184 V HN 0.437 nan 8.190 nan 0.000 0.428 185 V N 5.320 125.206 119.914 -0.048 0.000 2.483 185 V HA 0.568 4.692 4.120 0.007 0.000 0.297 185 V C -0.033 176.044 176.094 -0.029 0.000 1.027 185 V CA -0.766 61.534 62.300 -0.001 0.000 0.855 185 V CB 1.757 33.627 31.823 0.078 0.000 0.995 185 V HN 0.834 nan 8.190 nan 0.000 0.424 186 R N 3.116 123.591 120.500 -0.043 0.000 2.691 186 R HA 0.541 4.885 4.340 0.007 0.000 0.259 186 R C -0.018 176.268 176.300 -0.024 0.000 1.048 186 R CA -0.846 55.208 56.100 -0.077 0.000 1.086 186 R CB 0.558 30.765 30.300 -0.155 0.000 1.166 186 R HN 0.741 nan 8.270 nan 0.000 0.526 187 N N 0.408 119.090 118.700 -0.031 0.000 2.754 187 N HA -0.171 4.573 4.740 0.007 0.000 0.248 187 N C 0.055 175.572 175.510 0.011 0.000 1.093 187 N CA 0.599 53.645 53.050 -0.007 0.000 0.699 187 N CB -1.116 37.369 38.487 -0.004 0.000 1.016 187 N HN 0.579 nan 8.380 nan 0.000 0.552 188 L N -0.765 120.476 121.223 0.029 0.000 2.467 188 L HA 0.056 4.400 4.340 0.007 0.000 0.213 188 L C 2.287 179.222 176.870 0.108 0.000 1.053 188 L CA 1.324 56.205 54.840 0.067 0.000 0.847 188 L CB -0.102 42.022 42.059 0.108 0.000 1.075 188 L HN 0.328 nan 8.230 nan 0.000 0.479 189 T N -3.170 111.442 114.554 0.097 0.000 3.055 189 T HA 0.003 4.357 4.350 0.007 0.000 0.265 189 T C 0.629 175.468 174.700 0.231 0.000 1.111 189 T CA 0.585 62.810 62.100 0.207 0.000 1.118 189 T CB -0.408 68.466 68.868 0.010 0.000 0.909 189 T HN 0.268 nan 8.240 nan 0.000 0.501 190 T N 0.603 115.220 114.554 0.105 0.000 3.071 190 T HA 0.487 4.841 4.350 0.007 0.000 0.311 190 T C 0.239 174.952 174.700 0.022 0.000 1.042 190 T CA -0.561 61.583 62.100 0.074 0.000 1.028 190 T CB 1.708 70.609 68.868 0.056 0.000 1.068 190 T HN 0.164 nan 8.240 nan 0.000 0.451 191 T N -1.366 113.183 114.554 -0.007 0.000 3.214 191 T HA 0.230 4.584 4.350 0.007 0.000 0.264 191 T C 1.432 176.115 174.700 -0.030 0.000 1.012 191 T CA -0.522 61.556 62.100 -0.036 0.000 0.901 191 T CB 0.160 68.977 68.868 -0.086 0.000 1.070 191 T HN 0.510 nan 8.240 nan 0.000 0.561 192 K N 1.722 122.113 120.400 -0.014 0.000 2.074 192 K HA -0.060 4.264 4.320 0.007 0.000 0.209 192 K C 0.744 177.338 176.600 -0.011 0.000 1.048 192 K CA 1.376 57.656 56.287 -0.012 0.000 0.926 192 K CB 0.018 32.516 32.500 -0.003 0.000 0.713 192 K HN 0.628 nan 8.250 nan 0.000 0.444 193 E N -0.572 119.624 120.200 -0.008 0.000 2.299 193 E HA 0.227 4.581 4.350 0.007 0.000 0.260 193 E C -0.498 176.100 176.600 -0.003 0.000 0.944 193 E CA -1.089 55.309 56.400 -0.003 0.000 0.815 193 E CB 1.099 30.800 29.700 0.002 0.000 1.252 193 E HN 0.004 nan 8.360 nan 0.000 0.418 194 M N 1.753 121.356 119.600 0.005 0.000 2.245 194 M HA 0.195 4.679 4.480 0.007 0.000 0.330 194 M C -2.170 174.145 176.300 0.025 0.000 1.098 194 M CA -1.726 53.583 55.300 0.014 0.000 1.172 194 M CB -0.560 32.055 32.600 0.025 0.000 1.467 194 M HN 0.163 nan 8.290 nan 0.000 0.454 195 P HA 0.029 nan 4.420 nan 0.000 0.267 195 P C -0.869 176.470 177.300 0.066 0.000 1.200 195 P CA 0.234 63.373 63.100 0.063 0.000 0.772 195 P CB 0.382 32.154 31.700 0.119 0.000 0.855 196 E N 2.522 122.756 120.200 0.056 0.000 2.224 196 E HA 0.447 4.801 4.350 0.007 0.000 0.265 196 E C -1.736 174.901 176.600 0.061 0.000 0.878 196 E CA -0.935 55.500 56.400 0.058 0.000 0.759 196 E CB 0.885 30.614 29.700 0.049 0.000 1.164 196 E HN 0.196 nan 8.360 nan 0.000 0.414 197 L N 5.390 126.657 121.223 0.074 0.000 2.295 197 L HA 0.547 4.891 4.340 0.007 0.000 0.285 197 L C -1.532 175.365 176.870 0.044 0.000 1.035 197 L CA -0.388 54.485 54.840 0.055 0.000 0.806 197 L CB 1.237 43.349 42.059 0.088 0.000 1.214 197 L HN 0.594 nan 8.230 nan 0.000 0.426 198 I N 4.413 124.998 120.570 0.024 0.000 2.410 198 I HA 0.386 4.560 4.170 0.007 0.000 0.286 198 I C -0.339 175.767 176.117 -0.019 0.000 1.009 198 I CA -0.200 61.128 61.300 0.047 0.000 1.111 198 I CB 1.678 39.768 38.000 0.150 0.000 1.262 198 I HN 0.570 nan 8.210 nan 0.000 0.443 199 E N 5.177 125.360 120.200 -0.028 0.000 2.109 199 E HA 0.168 4.522 4.350 0.007 0.000 0.278 199 E C 0.705 177.286 176.600 -0.031 0.000 0.954 199 E CA -0.546 55.818 56.400 -0.060 0.000 0.779 199 E CB 1.376 31.044 29.700 -0.053 0.000 1.093 199 E HN 0.598 nan 8.360 nan 0.000 0.401 200 L N 5.688 126.894 121.223 -0.029 0.000 2.013 200 L HA -0.239 4.105 4.340 0.007 0.000 0.212 200 L C 1.771 178.635 176.870 -0.011 0.000 1.073 200 L CA 2.146 56.981 54.840 -0.008 0.000 0.753 200 L CB -0.652 41.410 42.059 0.005 0.000 0.890 200 L HN 0.629 nan 8.230 nan 0.000 0.432 201 N N -0.374 118.317 118.700 -0.014 0.000 2.104 201 N HA -0.286 4.458 4.740 0.007 0.000 0.190 201 N C 1.893 177.400 175.510 -0.005 0.000 1.024 201 N CA 1.679 54.725 53.050 -0.006 0.000 0.853 201 N CB -0.179 38.304 38.487 -0.005 0.000 1.008 201 N HN 0.649 nan 8.380 nan 0.000 0.424 202 E N -0.436 119.758 120.200 -0.010 0.000 2.072 202 E HA -0.134 4.220 4.350 0.007 0.000 0.191 202 E C 1.740 178.331 176.600 -0.015 0.000 0.985 202 E CA 1.224 57.619 56.400 -0.008 0.000 0.801 202 E CB -0.088 29.607 29.700 -0.008 0.000 0.750 202 E HN 0.159 nan 8.360 nan 0.000 0.452 203 V N 1.695 121.594 119.914 -0.025 0.000 2.255 203 V HA -0.300 3.824 4.120 0.007 0.000 0.247 203 V C 2.553 178.632 176.094 -0.026 0.000 1.051 203 V CA 1.916 64.189 62.300 -0.044 0.000 1.018 203 V CB -0.588 31.196 31.823 -0.066 0.000 0.641 203 V HN 0.369 nan 8.190 nan 0.000 0.445 204 L N -0.540 120.675 121.223 -0.013 0.000 2.046 204 L HA -0.142 4.202 4.340 0.007 0.000 0.208 204 L C 2.731 179.613 176.870 0.019 0.000 1.077 204 L CA 1.502 56.346 54.840 0.006 0.000 0.747 204 L CB -0.832 41.231 42.059 0.006 0.000 0.896 204 L HN 0.348 nan 8.230 nan 0.000 0.432 205 E N 0.360 120.567 120.200 0.013 0.000 2.072 205 E HA -0.189 4.165 4.350 0.007 0.000 0.191 205 E C 1.804 178.417 176.600 0.022 0.000 0.985 205 E CA 1.249 57.659 56.400 0.017 0.000 0.801 205 E CB -0.217 29.490 29.700 0.011 0.000 0.750 205 E HN 0.475 nan 8.360 nan 0.000 0.452 206 D N 0.585 120.992 120.400 0.012 0.000 2.117 206 D HA -0.081 4.563 4.640 0.007 0.000 0.197 206 D C 1.970 178.288 176.300 0.030 0.000 0.987 206 D CA 0.705 54.711 54.000 0.010 0.000 0.829 206 D CB -0.113 40.679 40.800 -0.013 0.000 0.961 206 D HN 0.120 nan 8.370 nan 0.000 0.460 207 L N -0.280 120.968 121.223 0.042 0.000 2.509 207 L HA 0.165 4.509 4.340 0.007 0.000 0.222 207 L C 0.255 177.260 176.870 0.224 0.000 1.123 207 L CA 0.014 54.921 54.840 0.112 0.000 0.856 207 L CB 0.176 42.281 42.059 0.076 0.000 0.985 207 L HN -0.035 nan 8.230 nan 0.000 0.456 208 R N 1.259 121.831 120.500 0.119 0.000 3.322 208 R HA -0.138 4.206 4.340 0.007 0.000 0.266 208 R C -0.580 175.764 176.300 0.072 0.000 1.072 208 R CA 0.815 56.966 56.100 0.085 0.000 0.715 208 R CB -2.255 28.093 30.300 0.081 0.000 1.199 208 R HN 0.543 nan 8.270 nan 0.000 0.421 209 I N -3.358 117.255 120.570 0.072 0.000 3.074 209 I HA 0.634 4.808 4.170 0.007 0.000 0.310 209 I C 0.549 176.681 176.117 0.024 0.000 1.153 209 I CA -0.994 60.333 61.300 0.045 0.000 0.993 209 I CB 2.413 40.460 38.000 0.078 0.000 1.237 209 I HN 0.066 nan 8.210 nan 0.000 0.443 210 S N 3.195 118.902 115.700 0.013 0.000 2.707 210 S HA 0.377 4.851 4.470 0.007 0.000 0.276 210 S C 0.875 175.480 174.600 0.009 0.000 1.179 210 S CA -0.855 57.351 58.200 0.011 0.000 0.992 210 S CB 1.661 64.866 63.200 0.009 0.000 1.030 210 S HN 0.873 nan 8.310 nan 0.000 0.554 211 L N 0.230 121.459 121.223 0.011 0.000 2.046 211 L HA -0.112 4.232 4.340 0.007 0.000 0.208 211 L C 1.609 178.480 176.870 0.003 0.000 1.077 211 L CA 2.027 56.872 54.840 0.009 0.000 0.747 211 L CB -0.940 41.132 42.059 0.021 0.000 0.896 211 L HN 0.742 nan 8.230 nan 0.000 0.432 212 D N 0.236 120.641 120.400 0.008 0.000 2.123 212 D HA -0.200 4.444 4.640 0.007 0.000 0.196 212 D C 1.750 178.061 176.300 0.018 0.000 0.992 212 D CA 1.291 55.296 54.000 0.010 0.000 0.833 212 D CB -0.084 40.723 40.800 0.013 0.000 0.954 212 D HN 0.395 nan 8.370 nan 0.000 0.455 213 D N 0.131 120.541 120.400 0.015 0.000 2.117 213 D HA -0.117 4.527 4.640 0.007 0.000 0.197 213 D C 2.167 178.476 176.300 0.015 0.000 0.987 213 D CA 0.252 54.262 54.000 0.017 0.000 0.829 213 D CB -0.328 40.474 40.800 0.002 0.000 0.961 213 D HN 0.130 nan 8.370 nan 0.000 0.460 214 L N 0.916 122.139 121.223 0.001 0.000 2.042 214 L HA -0.103 4.241 4.340 0.007 0.000 0.210 214 L C 2.133 179.040 176.870 0.061 0.000 1.076 214 L CA 1.275 56.112 54.840 -0.006 0.000 0.749 214 L CB -0.465 41.570 42.059 -0.041 0.000 0.893 214 L HN -0.001 nan 8.230 nan 0.000 0.432 215 I N -0.606 119.960 120.570 -0.007 0.000 2.286 215 I HA -0.275 3.899 4.170 0.007 0.000 0.248 215 I C 1.974 178.086 176.117 -0.008 0.000 1.115 215 I CA 1.193 62.436 61.300 -0.096 0.000 1.392 215 I CB -0.460 37.456 38.000 -0.140 0.000 1.065 215 I HN 0.276 nan 8.210 nan 0.000 0.418 216 D N 0.946 121.376 120.400 0.050 0.000 2.097 216 D HA -0.128 4.516 4.640 0.007 0.000 0.195 216 D C 2.248 178.628 176.300 0.133 0.000 0.989 216 D CA 1.319 55.361 54.000 0.069 0.000 0.827 216 D CB -0.195 40.662 40.800 0.095 0.000 0.966 216 D HN 0.290 nan 8.370 nan 0.000 0.456 217 I N 1.122 121.781 120.570 0.148 0.000 2.208 217 I HA -0.300 3.874 4.170 0.007 0.000 0.245 217 I C 2.439 178.671 176.117 0.191 0.000 1.097 217 I CA 1.184 62.564 61.300 0.134 0.000 1.363 217 I CB -0.211 37.713 38.000 -0.126 0.000 1.051 217 I HN -0.064 nan 8.210 nan 0.000 0.413 218 A N 0.924 123.860 122.820 0.194 0.000 1.908 218 A HA -0.194 4.130 4.320 0.007 0.000 0.218 218 A C 2.305 179.905 177.584 0.026 0.000 1.181 218 A CA 1.621 53.694 52.037 0.060 0.000 0.627 218 A CB -0.861 18.105 19.000 -0.056 0.000 0.818 218 A HN 0.396 nan 8.150 nan 0.000 0.445 219 I N -1.948 118.634 120.570 0.021 0.000 2.226 219 I HA -0.249 3.925 4.170 0.007 0.000 0.245 219 I C 2.280 178.381 176.117 -0.027 0.000 1.100 219 I CA 1.311 62.611 61.300 -0.000 0.000 1.374 219 I CB -0.376 37.606 38.000 -0.029 0.000 1.057 219 I HN 0.292 nan 8.210 nan 0.000 0.413 220 F N 0.619 120.548 119.950 -0.034 0.000 2.095 220 F HA -0.251 4.278 4.527 0.003 0.000 0.298 220 F C 2.551 178.328 175.800 -0.038 0.000 1.104 220 F CA 1.738 59.705 58.000 -0.056 0.000 1.232 220 F CB -0.540 38.408 39.000 -0.086 0.000 0.987 220 F HN -0.025 nan 8.300 nan 0.000 0.475 221 M N -0.957 118.750 119.600 0.177 0.000 2.254 221 M HA 0.127 4.611 4.480 0.007 0.000 0.265 221 M C 0.660 176.993 176.300 0.056 0.000 1.066 221 M CA 1.171 56.525 55.300 0.090 0.000 1.123 221 M CB -0.470 32.168 32.600 0.063 0.000 1.388 221 M HN 0.161 nan 8.290 nan 0.000 0.425 222 G N 1.149 109.978 108.800 0.048 0.000 3.326 222 G HA2 -0.037 3.927 3.960 0.007 0.000 0.681 222 G HA3 -0.037 3.927 3.960 0.007 0.000 0.681 222 G C -0.395 174.523 174.900 0.030 0.000 1.255 222 G CA -0.433 44.692 45.100 0.041 0.000 0.976 222 G HN 0.331 nan 8.290 nan 0.000 0.563 223 T N -1.027 113.573 114.554 0.077 0.000 2.889 223 T HA 0.649 5.003 4.350 0.007 0.000 0.278 223 T C 0.860 175.574 174.700 0.023 0.000 0.995 223 T CA 0.298 62.461 62.100 0.104 0.000 0.966 223 T CB 1.641 70.704 68.868 0.324 0.000 1.237 223 T HN 0.200 nan 8.240 nan 0.000 0.591 224 D N -0.516 119.822 120.400 -0.104 0.000 2.264 224 D HA -0.012 4.632 4.640 0.007 0.000 0.208 224 D C 1.226 177.319 176.300 -0.343 0.000 0.966 224 D CA 1.172 54.998 54.000 -0.290 0.000 0.864 224 D CB -0.165 40.348 40.800 -0.478 0.000 0.933 224 D HN 0.589 nan 8.370 nan 0.000 0.499 225 Y N 0.388 120.745 120.300 0.096 0.000 2.523 225 Y HA 0.067 4.620 4.550 0.004 0.000 0.279 225 Y C 0.390 176.341 175.900 0.085 0.000 1.139 225 Y CA 0.139 58.285 58.100 0.077 0.000 1.296 225 Y CB -0.183 38.324 38.460 0.078 0.000 1.045 225 Y HN 0.012 nan 8.280 nan 0.000 0.538 226 N N -1.896 116.911 118.700 0.178 0.000 2.700 226 N HA 0.261 5.005 4.740 0.007 0.000 0.242 226 N C -3.438 172.116 175.510 0.074 0.000 1.541 226 N CA -1.534 51.593 53.050 0.129 0.000 0.764 226 N CB 0.985 39.555 38.487 0.138 0.000 1.319 226 N HN -0.275 nan 8.380 nan 0.000 0.518 227 P HA 0.146 nan 4.420 nan 0.000 0.264 227 P C 1.221 178.538 177.300 0.029 0.000 1.183 227 P CA 1.203 64.317 63.100 0.024 0.000 0.763 227 P CB 0.797 32.504 31.700 0.011 0.000 0.807 228 G N 1.812 110.626 108.800 0.024 0.000 2.217 228 G HA2 -0.097 3.867 3.960 0.007 0.000 0.246 228 G HA3 -0.097 3.867 3.960 0.007 0.000 0.246 228 G C 0.770 175.691 174.900 0.035 0.000 0.990 228 G CA 0.289 45.405 45.100 0.027 0.000 0.627 228 G HN 0.960 nan 8.290 nan 0.000 0.522 229 G N -1.328 107.496 108.800 0.041 0.000 2.614 229 G HA2 -0.016 3.948 3.960 0.007 0.000 0.303 229 G HA3 -0.016 3.948 3.960 0.007 0.000 0.303 229 G C 0.246 175.173 174.900 0.046 0.000 1.270 229 G CA 1.287 46.416 45.100 0.049 0.000 0.988 229 G HN 1.636 nan 8.290 nan 0.000 0.551 230 V N 1.927 121.892 119.914 0.085 0.000 2.409 230 V HA 0.515 4.639 4.120 0.007 0.000 0.291 230 V C 0.396 176.550 176.094 0.099 0.000 1.020 230 V CA -0.206 62.150 62.300 0.094 0.000 0.848 230 V CB 1.645 33.561 31.823 0.154 0.000 0.990 230 V HN 0.847 nan 8.190 nan 0.000 0.430 231 K N 3.571 124.005 120.400 0.057 0.000 3.196 231 K HA -0.284 4.040 4.320 0.007 0.000 0.261 231 K C 1.220 177.838 176.600 0.030 0.000 0.872 231 K CA 0.968 57.278 56.287 0.038 0.000 0.645 231 K CB -1.925 30.595 32.500 0.033 0.000 1.433 231 K HN 1.717 nan 8.250 nan 0.000 0.471 232 G N -0.195 108.625 108.800 0.033 0.000 2.175 232 G HA2 -0.349 3.615 3.960 0.007 0.000 0.265 232 G HA3 -0.349 3.615 3.960 0.007 0.000 0.265 232 G C 0.369 175.277 174.900 0.014 0.000 0.979 232 G CA 0.396 45.510 45.100 0.024 0.000 0.663 232 G HN 0.506 nan 8.290 nan 0.000 0.533 233 I N 1.743 122.321 120.570 0.015 0.000 2.668 233 I HA 0.377 4.551 4.170 0.007 0.000 0.285 233 I C 1.563 177.656 176.117 -0.040 0.000 1.168 233 I CA 0.814 62.089 61.300 -0.042 0.000 1.424 233 I CB 0.589 38.531 38.000 -0.097 0.000 1.377 233 I HN 0.186 nan 8.210 nan 0.000 0.560 234 G N 4.417 113.174 108.800 -0.070 0.000 2.532 234 G HA2 0.176 4.140 3.960 0.007 0.000 0.291 234 G HA3 0.176 4.140 3.960 0.007 0.000 0.291 234 G C 0.345 175.159 174.900 -0.143 0.000 1.349 234 G CA -0.425 44.636 45.100 -0.065 0.000 1.038 234 G HN 0.588 nan 8.290 nan 0.000 0.518 235 F N 0.121 119.818 119.950 -0.422 0.000 2.102 235 F HA -0.023 4.503 4.527 -0.002 0.000 0.298 235 F C 2.739 178.288 175.800 -0.419 0.000 1.105 235 F CA 1.924 59.594 58.000 -0.550 0.000 1.239 235 F CB 0.077 38.306 39.000 -1.284 0.000 0.991 235 F HN 0.320 nan 8.300 nan 0.000 0.474 236 K N -0.277 120.036 120.400 -0.146 0.000 2.032 236 K HA -0.260 4.064 4.320 0.007 0.000 0.209 236 K C 2.276 178.841 176.600 -0.059 0.000 1.048 236 K CA 1.786 58.071 56.287 -0.005 0.000 0.927 236 K CB -0.319 32.200 32.500 0.031 0.000 0.712 236 K HN 0.103 nan 8.250 nan 0.000 0.441 237 R N 1.002 121.417 120.500 -0.141 0.000 2.092 237 R HA -0.047 4.297 4.340 0.007 0.000 0.231 237 R C 1.907 177.987 176.300 -0.368 0.000 1.119 237 R CA 1.667 57.644 56.100 -0.205 0.000 0.970 237 R CB -0.544 29.637 30.300 -0.199 0.000 0.864 237 R HN 0.186 nan 8.270 nan 0.000 0.440 238 A N -0.531 122.003 122.820 -0.477 0.000 1.898 238 A HA -0.159 4.165 4.320 0.007 0.000 0.216 238 A C 2.119 179.441 177.584 -0.436 0.000 1.181 238 A CA 1.357 52.956 52.037 -0.729 0.000 0.620 238 A CB -0.957 17.715 19.000 -0.547 0.000 0.819 238 A HN 0.575 nan 8.150 nan 0.000 0.442 239 Y N 0.686 120.687 120.300 -0.498 0.000 2.293 239 Y HA -0.166 4.384 4.550 0.000 0.000 0.291 239 Y C 2.249 178.011 175.900 -0.230 0.000 1.137 239 Y CA 2.008 59.876 58.100 -0.387 0.000 1.202 239 Y CB -0.229 38.000 38.460 -0.386 0.000 0.990 239 Y HN 0.541 nan 8.280 nan 0.000 0.537 240 E N -0.013 120.067 120.200 -0.200 0.000 2.072 240 E HA -0.193 4.161 4.350 0.007 0.000 0.191 240 E C 2.026 178.480 176.600 -0.244 0.000 0.985 240 E CA 1.527 57.798 56.400 -0.215 0.000 0.801 240 E CB -0.312 29.313 29.700 -0.125 0.000 0.750 240 E HN 0.593 nan 8.360 nan 0.000 0.452 241 L N 0.212 121.275 121.223 -0.266 0.000 2.109 241 L HA -0.123 4.221 4.340 0.007 0.000 0.207 241 L C 2.510 179.292 176.870 -0.147 0.000 1.086 241 L CA 0.408 55.125 54.840 -0.205 0.000 0.760 241 L CB -0.195 41.700 42.059 -0.274 0.000 0.910 241 L HN 0.100 nan 8.230 nan 0.000 0.437 242 V N -0.307 119.499 119.914 -0.180 0.000 2.307 242 V HA -0.223 3.901 4.120 0.007 0.000 0.245 242 V C 2.661 178.636 176.094 -0.198 0.000 1.045 242 V CA 1.514 63.732 62.300 -0.137 0.000 1.024 242 V CB -0.498 31.240 31.823 -0.141 0.000 0.651 242 V HN 0.405 nan 8.190 nan 0.000 0.449 243 R N -0.046 120.249 120.500 -0.342 0.000 2.193 243 R HA -0.026 4.318 4.340 0.007 0.000 0.229 243 R C 2.308 178.498 176.300 -0.185 0.000 1.110 243 R CA 1.145 57.056 56.100 -0.315 0.000 0.988 243 R CB -0.967 29.051 30.300 -0.469 0.000 0.871 243 R HN 0.462 nan 8.270 nan 0.000 0.458 244 S N -0.755 114.850 115.700 -0.159 0.000 2.489 244 S HA 0.094 4.568 4.470 0.007 0.000 0.228 244 S C 1.154 175.711 174.600 -0.072 0.000 0.995 244 S CA 0.782 58.920 58.200 -0.103 0.000 0.934 244 S CB 0.315 63.458 63.200 -0.095 0.000 0.771 244 S HN 0.616 nan 8.310 nan 0.000 0.522 245 G N 0.888 109.647 108.800 -0.069 0.000 2.137 245 G HA2 -0.254 3.710 3.960 0.007 0.000 0.237 245 G HA3 -0.254 3.710 3.960 0.007 0.000 0.237 245 G C 0.566 175.453 174.900 -0.020 0.000 1.002 245 G CA 0.408 45.484 45.100 -0.039 0.000 0.702 245 G HN 1.032 nan 8.290 nan 0.000 0.515 246 V N -4.055 115.848 119.914 -0.018 0.000 3.432 246 V HA 0.747 4.871 4.120 0.007 0.000 0.298 246 V C 2.193 178.305 176.094 0.030 0.000 1.464 246 V CA 1.034 63.334 62.300 -0.001 0.000 1.046 246 V CB -0.051 31.765 31.823 -0.011 0.000 0.887 246 V HN 1.213 nan 8.190 nan 0.000 0.441 247 A N 1.964 124.819 122.820 0.057 0.000 1.883 247 A HA -0.191 4.133 4.320 0.007 0.000 0.217 247 A C 2.209 179.804 177.584 0.018 0.000 1.186 247 A CA 2.509 54.642 52.037 0.159 0.000 0.624 247 A CB -0.518 18.608 19.000 0.209 0.000 0.822 247 A HN 0.584 nan 8.150 nan 0.000 0.444 248 K N -0.330 120.078 120.400 0.014 0.000 2.063 248 K HA -0.156 4.168 4.320 0.007 0.000 0.208 248 K C 1.652 178.225 176.600 -0.045 0.000 1.048 248 K CA 1.558 57.853 56.287 0.015 0.000 0.928 248 K CB -0.253 32.317 32.500 0.117 0.000 0.713 248 K HN 0.420 nan 8.250 nan 0.000 0.442 249 D N 0.354 120.744 120.400 -0.017 0.000 2.117 249 D HA -0.123 4.521 4.640 0.007 0.000 0.197 249 D C 1.983 178.240 176.300 -0.073 0.000 0.987 249 D CA 0.980 54.965 54.000 -0.025 0.000 0.829 249 D CB -0.203 40.592 40.800 -0.008 0.000 0.961 249 D HN -0.064 nan 8.370 nan 0.000 0.460 250 V N 1.016 120.890 119.914 -0.067 0.000 2.343 250 V HA -0.218 3.906 4.120 0.007 0.000 0.247 250 V C 2.438 178.396 176.094 -0.227 0.000 1.051 250 V CA 1.057 63.319 62.300 -0.064 0.000 1.036 250 V CB -0.279 31.606 31.823 0.103 0.000 0.654 250 V HN 0.148 nan 8.190 nan 0.000 0.451 251 L N 0.282 121.217 121.223 -0.480 0.000 2.093 251 L HA -0.117 4.227 4.340 0.007 0.000 0.208 251 L C 2.409 178.881 176.870 -0.663 0.000 1.085 251 L CA 2.094 56.426 54.840 -0.847 0.000 0.755 251 L CB -1.183 39.950 42.059 -1.543 0.000 0.904 251 L HN 0.473 nan 8.230 nan 0.000 0.435 252 K N 0.354 120.501 120.400 -0.423 0.000 2.097 252 K HA -0.230 4.094 4.320 0.007 0.000 0.206 252 K C 2.155 178.700 176.600 -0.092 0.000 1.049 252 K CA 1.860 58.100 56.287 -0.079 0.000 0.933 252 K CB -0.204 32.324 32.500 0.046 0.000 0.717 252 K HN 0.241 nan 8.250 nan 0.000 0.442 253 K N -0.056 120.275 120.400 -0.115 0.000 2.031 253 K HA -0.096 4.229 4.320 0.007 0.000 0.205 253 K C 1.551 178.094 176.600 -0.096 0.000 1.049 253 K CA 1.343 57.579 56.287 -0.084 0.000 0.939 253 K CB 0.036 32.498 32.500 -0.063 0.000 0.717 253 K HN 0.098 nan 8.250 nan 0.000 0.438 254 E N 0.353 120.475 120.200 -0.130 0.000 2.299 254 E HA 0.020 4.374 4.350 0.007 0.000 0.193 254 E C -0.132 176.395 176.600 -0.120 0.000 0.998 254 E CA 0.366 56.698 56.400 -0.113 0.000 0.851 254 E CB 0.653 30.291 29.700 -0.104 0.000 0.795 254 E HN 0.063 nan 8.360 nan 0.000 0.492 255 V N 2.173 121.992 119.914 -0.158 0.000 2.349 255 V HA 0.143 4.267 4.120 0.007 0.000 0.284 255 V C 0.029 176.088 176.094 -0.057 0.000 1.014 255 V CA -0.801 61.440 62.300 -0.099 0.000 0.826 255 V CB 1.661 33.413 31.823 -0.119 0.000 1.009 255 V HN 0.004 nan 8.190 nan 0.000 0.431 256 E N 3.611 123.747 120.200 -0.106 0.000 2.413 256 E HA 0.112 4.466 4.350 0.007 0.000 0.263 256 E C -0.398 176.091 176.600 -0.186 0.000 1.015 256 E CA 0.007 56.234 56.400 -0.287 0.000 0.916 256 E CB 0.250 29.664 29.700 -0.477 0.000 0.947 256 E HN 0.624 nan 8.360 nan 0.000 0.440 257 Y N 1.258 121.592 120.300 0.057 0.000 4.177 257 Y HA -0.311 4.242 4.550 0.005 0.000 0.227 257 Y C 0.411 176.356 175.900 0.076 0.000 1.154 257 Y CA 0.785 58.911 58.100 0.043 0.000 1.887 257 Y CB -2.937 35.539 38.460 0.027 0.000 1.594 257 Y HN 0.675 nan 8.280 nan 0.000 0.668 258 Y N 1.281 121.606 120.300 0.041 0.000 2.165 258 Y HA -0.220 4.333 4.550 0.005 0.000 0.286 258 Y C 1.892 177.803 175.900 0.018 0.000 1.155 258 Y CA 2.294 60.398 58.100 0.006 0.000 1.164 258 Y CB -0.220 38.209 38.460 -0.052 0.000 0.978 258 Y HN 0.255 nan 8.280 nan 0.000 0.513 259 D N -0.027 120.270 120.400 -0.172 0.000 2.178 259 D HA -0.123 4.522 4.640 0.007 0.000 0.202 259 D C 1.915 178.127 176.300 -0.146 0.000 0.974 259 D CA 1.441 55.277 54.000 -0.274 0.000 0.841 259 D CB -0.067 40.647 40.800 -0.144 0.000 0.953 259 D HN 0.453 nan 8.370 nan 0.000 0.478 260 E N 0.399 120.576 120.200 -0.038 0.000 2.072 260 E HA -0.037 4.317 4.350 0.007 0.000 0.191 260 E C 2.267 178.791 176.600 -0.126 0.000 0.985 260 E CA 0.301 56.665 56.400 -0.060 0.000 0.801 260 E CB -0.186 29.506 29.700 -0.013 0.000 0.750 260 E HN 0.323 nan 8.360 nan 0.000 0.452 261 I N 0.821 121.352 120.570 -0.065 0.000 2.226 261 I HA -0.301 3.873 4.170 0.007 0.000 0.245 261 I C 2.106 178.203 176.117 -0.034 0.000 1.100 261 I CA 1.191 62.440 61.300 -0.084 0.000 1.374 261 I CB -0.220 37.864 38.000 0.140 0.000 1.057 261 I HN 0.037 nan 8.210 nan 0.000 0.413 262 K N 0.494 120.878 120.400 -0.027 0.000 2.032 262 K HA -0.197 4.127 4.320 0.007 0.000 0.209 262 K C 2.307 178.891 176.600 -0.028 0.000 1.048 262 K CA 1.452 57.734 56.287 -0.009 0.000 0.927 262 K CB -0.231 32.148 32.500 -0.202 0.000 0.712 262 K HN 0.229 nan 8.250 nan 0.000 0.441 263 R N 0.590 121.028 120.500 -0.104 0.000 2.152 263 R HA -0.072 4.272 4.340 0.007 0.000 0.232 263 R C 2.245 178.460 176.300 -0.141 0.000 1.117 263 R CA 0.917 56.955 56.100 -0.102 0.000 0.981 263 R CB -0.210 30.026 30.300 -0.106 0.000 0.870 263 R HN 0.176 nan 8.270 nan 0.000 0.451 264 I N -0.425 119.980 120.570 -0.275 0.000 2.226 264 I HA -0.282 3.892 4.170 0.007 0.000 0.245 264 I C 1.368 177.246 176.117 -0.399 0.000 1.100 264 I CA 1.423 62.458 61.300 -0.441 0.000 1.374 264 I CB -0.027 37.417 38.000 -0.926 0.000 1.057 264 I HN 0.074 nan 8.210 nan 0.000 0.413 265 F N 0.279 120.110 119.950 -0.197 0.000 2.270 265 F HA -0.055 4.477 4.527 0.007 0.000 0.295 265 F C 2.267 178.004 175.800 -0.105 0.000 1.087 265 F CA 0.846 58.643 58.000 -0.338 0.000 1.365 265 F CB -0.351 38.407 39.000 -0.403 0.000 1.056 265 F HN -0.155 nan 8.300 nan 0.000 0.506 266 K N 0.112 120.568 120.400 0.094 0.000 2.186 266 K HA 0.028 4.352 4.320 0.007 0.000 0.202 266 K C 0.254 176.890 176.600 0.061 0.000 1.052 266 K CA 0.728 57.061 56.287 0.076 0.000 0.965 266 K CB -0.114 32.408 32.500 0.036 0.000 0.746 266 K HN 0.162 nan 8.250 nan 0.000 0.457 267 E N 0.757 120.972 120.200 0.025 0.000 3.896 267 E HA 0.153 4.507 4.350 0.007 0.000 0.217 267 E C -2.614 173.981 176.600 -0.007 0.000 1.150 267 E CA -1.906 54.497 56.400 0.004 0.000 1.338 267 E CB 1.240 30.926 29.700 -0.024 0.000 1.242 267 E HN 0.052 nan 8.360 nan 0.000 0.435 268 P HA 0.075 nan 4.420 nan 0.000 0.276 268 P C -0.492 176.782 177.300 -0.045 0.000 1.244 268 P CA -0.531 62.579 63.100 0.018 0.000 0.801 268 P CB 0.977 32.746 31.700 0.115 0.000 1.006 269 K N 1.072 121.441 120.400 -0.052 0.000 2.297 269 K HA 0.369 4.693 4.320 0.007 0.000 0.286 269 K C -0.601 175.942 176.600 -0.096 0.000 1.053 269 K CA -0.430 55.815 56.287 -0.070 0.000 0.940 269 K CB 0.387 32.861 32.500 -0.042 0.000 1.019 269 K HN 0.269 nan 8.250 nan 0.000 0.475 270 V N 2.384 122.200 119.914 -0.164 0.000 3.156 270 V HA 0.645 4.769 4.120 0.007 0.000 0.311 270 V C -1.282 174.732 176.094 -0.133 0.000 1.208 270 V CA -0.362 61.810 62.300 -0.213 0.000 1.063 270 V CB 2.397 33.862 31.823 -0.597 0.000 1.098 270 V HN 0.950 nan 8.190 nan 0.000 0.452 271 T N -0.270 114.278 114.554 -0.009 0.000 2.894 271 T HA 0.442 4.796 4.350 0.007 0.000 0.309 271 T C -0.777 174.108 174.700 0.307 0.000 1.208 271 T CA -0.307 61.860 62.100 0.111 0.000 1.016 271 T CB 1.777 70.727 68.868 0.137 0.000 1.192 271 T HN 0.795 nan 8.240 nan 0.000 0.491 272 D N 1.833 122.328 120.400 0.159 0.000 2.398 272 D HA 0.094 4.738 4.640 0.007 0.000 0.210 272 D C 0.216 176.316 176.300 -0.333 0.000 1.094 272 D CA -0.036 53.956 54.000 -0.014 0.000 0.839 272 D CB 0.335 41.138 40.800 0.004 0.000 0.963 272 D HN 0.370 nan 8.370 nan 0.000 0.506 273 N N 1.552 120.203 118.700 -0.082 0.000 2.671 273 N HA 0.020 4.764 4.740 0.007 0.000 0.274 273 N C -1.220 174.309 175.510 0.032 0.000 1.188 273 N CA 0.098 53.104 53.050 -0.073 0.000 1.065 273 N CB -0.719 37.773 38.487 0.009 0.000 1.415 273 N HN 0.095 nan 8.380 nan 0.000 0.511 274 Y N -1.432 118.891 120.300 0.038 0.000 2.750 274 Y HA 0.609 5.162 4.550 0.005 0.000 0.335 274 Y C -1.045 174.865 175.900 0.018 0.000 1.252 274 Y CA -1.436 56.681 58.100 0.028 0.000 1.064 274 Y CB 0.432 38.926 38.460 0.057 0.000 1.321 274 Y HN 0.025 nan 8.280 nan 0.000 0.451 275 S N 0.121 116.008 115.700 0.310 0.000 2.540 275 S HA 0.607 5.081 4.470 0.007 0.000 0.275 275 S C -0.909 173.813 174.600 0.203 0.000 1.123 275 S CA -0.623 57.695 58.200 0.197 0.000 0.907 275 S CB 1.208 64.452 63.200 0.072 0.000 1.081 275 S HN 0.684 nan 8.310 nan 0.000 0.476 276 L N 2.806 124.129 121.223 0.167 0.000 2.607 276 L HA 0.389 4.733 4.340 0.007 0.000 0.228 276 L C 0.988 177.902 176.870 0.073 0.000 1.123 276 L CA 0.472 55.382 54.840 0.115 0.000 0.890 276 L CB -0.165 41.957 42.059 0.106 0.000 1.103 276 L HN 0.479 nan 8.230 nan 0.000 0.468 277 S N 0.751 116.487 115.700 0.059 0.000 2.549 277 S HA 0.344 4.818 4.470 0.007 0.000 0.286 277 S C 0.134 174.751 174.600 0.028 0.000 1.314 277 S CA -0.189 58.030 58.200 0.031 0.000 1.062 277 S CB 0.321 63.532 63.200 0.018 0.000 0.865 277 S HN 0.089 nan 8.310 nan 0.000 0.498 278 L N 3.390 124.621 121.223 0.013 0.000 2.344 278 L HA 0.566 4.910 4.340 0.007 0.000 0.272 278 L C 0.207 177.067 176.870 -0.017 0.000 1.035 278 L CA -0.704 54.140 54.840 0.007 0.000 0.807 278 L CB 0.876 42.935 42.059 0.001 0.000 1.237 278 L HN 0.470 nan 8.230 nan 0.000 0.442 279 K N 1.949 122.336 120.400 -0.022 0.000 2.340 279 K HA 0.593 4.917 4.320 0.007 0.000 0.244 279 K C -1.081 175.481 176.600 -0.063 0.000 0.973 279 K CA -0.971 55.292 56.287 -0.039 0.000 0.828 279 K CB 2.342 34.829 32.500 -0.022 0.000 1.226 279 K HN 0.359 nan 8.250 nan 0.000 0.437 280 L N 3.352 124.518 121.223 -0.094 0.000 2.456 280 L HA 0.149 4.493 4.340 0.007 0.000 0.272 280 L C -1.855 175.010 176.870 -0.008 0.000 1.189 280 L CA -1.585 53.166 54.840 -0.148 0.000 0.846 280 L CB -0.025 41.907 42.059 -0.212 0.000 1.111 280 L HN 0.357 nan 8.230 nan 0.000 0.475 281 P HA 0.024 nan 4.420 nan 0.000 0.275 281 P C -1.020 176.362 177.300 0.136 0.000 1.227 281 P CA -0.396 62.765 63.100 0.101 0.000 0.781 281 P CB 0.830 32.609 31.700 0.132 0.000 0.906 282 D N 2.679 123.108 120.400 0.050 0.000 2.483 282 D HA 0.044 4.688 4.640 0.007 0.000 0.220 282 D C 1.043 177.354 176.300 0.019 0.000 1.173 282 D CA -0.135 53.883 54.000 0.030 0.000 0.964 282 D CB 0.159 40.948 40.800 -0.020 0.000 1.046 282 D HN 0.153 nan 8.370 nan 0.000 0.517 283 K N 1.944 122.370 120.400 0.043 0.000 2.074 283 K HA -0.225 4.099 4.320 0.007 0.000 0.209 283 K C 1.351 177.953 176.600 0.004 0.000 1.048 283 K CA 1.446 57.747 56.287 0.023 0.000 0.926 283 K CB 0.211 32.706 32.500 -0.008 0.000 0.713 283 K HN 0.321 nan 8.250 nan 0.000 0.444 284 E N -0.075 120.129 120.200 0.006 0.000 2.047 284 E HA -0.113 4.241 4.350 0.007 0.000 0.191 284 E C 2.110 178.715 176.600 0.007 0.000 0.987 284 E CA 1.344 57.753 56.400 0.015 0.000 0.799 284 E CB -0.484 29.227 29.700 0.017 0.000 0.752 284 E HN 0.456 nan 8.360 nan 0.000 0.449 285 G N 0.478 109.272 108.800 -0.009 0.000 2.422 285 G HA2 -0.218 3.746 3.960 0.007 0.000 0.218 285 G HA3 -0.218 3.746 3.960 0.007 0.000 0.218 285 G C 1.631 176.498 174.900 -0.054 0.000 1.146 285 G CA 0.672 45.760 45.100 -0.020 0.000 0.769 285 G HN 0.176 nan 8.290 nan 0.000 0.547 286 I N 0.575 121.088 120.570 -0.094 0.000 2.252 286 I HA -0.110 4.064 4.170 0.007 0.000 0.245 286 I C 2.638 178.663 176.117 -0.153 0.000 1.102 286 I CA 0.685 61.893 61.300 -0.153 0.000 1.385 286 I CB -0.136 37.778 38.000 -0.144 0.000 1.064 286 I HN 0.135 nan 8.210 nan 0.000 0.414 287 I N 0.724 121.242 120.570 -0.087 0.000 2.179 287 I HA -0.333 3.841 4.170 0.007 0.000 0.242 287 I C 2.656 178.759 176.117 -0.024 0.000 1.088 287 I CA 1.522 62.793 61.300 -0.048 0.000 1.357 287 I CB -0.544 37.487 38.000 0.053 0.000 1.051 287 I HN 0.277 nan 8.210 nan 0.000 0.409 288 K N 0.881 121.286 120.400 0.008 0.000 2.026 288 K HA -0.240 4.084 4.320 0.007 0.000 0.208 288 K C 2.321 178.925 176.600 0.007 0.000 1.048 288 K CA 1.671 57.972 56.287 0.023 0.000 0.929 288 K CB -0.231 32.300 32.500 0.052 0.000 0.713 288 K HN 0.112 nan 8.250 nan 0.000 0.439 289 F N 1.251 121.120 119.950 -0.135 0.000 2.084 289 F HA -0.180 4.351 4.527 0.007 0.000 0.296 289 F C 1.834 177.462 175.800 -0.287 0.000 1.111 289 F CA 1.081 58.974 58.000 -0.179 0.000 1.224 289 F CB -0.344 38.528 39.000 -0.213 0.000 0.991 289 F HN -0.019 nan 8.300 nan 0.000 0.471 290 L N -0.411 120.539 121.223 -0.455 0.000 2.023 290 L HA -0.101 4.243 4.340 0.007 0.000 0.205 290 L C 2.350 178.991 176.870 -0.382 0.000 1.073 290 L CA 1.410 55.784 54.840 -0.776 0.000 0.745 290 L CB -1.104 40.365 42.059 -0.984 0.000 0.900 290 L HN 0.047 nan 8.230 nan 0.000 0.435 291 V N -0.731 119.086 119.914 -0.162 0.000 2.256 291 V HA -0.177 3.947 4.120 0.007 0.000 0.240 291 V C 2.149 178.248 176.094 0.009 0.000 1.036 291 V CA 1.511 63.826 62.300 0.026 0.000 1.008 291 V CB -0.573 31.327 31.823 0.128 0.000 0.648 291 V HN 0.319 nan 8.190 nan 0.000 0.453 292 D N 0.406 120.798 120.400 -0.013 0.000 2.087 292 D HA -0.164 4.480 4.640 0.007 0.000 0.192 292 D C 2.198 178.468 176.300 -0.051 0.000 0.993 292 D CA 1.678 55.669 54.000 -0.017 0.000 0.828 292 D CB -0.195 40.600 40.800 -0.008 0.000 0.968 292 D HN 0.564 nan 8.370 nan 0.000 0.448 293 E N -0.391 119.741 120.200 -0.113 0.000 2.318 293 E HA 0.074 4.428 4.350 0.007 0.000 0.193 293 E C 0.791 177.278 176.600 -0.189 0.000 0.998 293 E CA 0.279 56.588 56.400 -0.152 0.000 0.859 293 E CB 0.259 29.844 29.700 -0.191 0.000 0.812 293 E HN 0.159 nan 8.360 nan 0.000 0.492 294 N N 0.872 119.440 118.700 -0.220 0.000 2.238 294 N HA 0.003 4.747 4.740 0.007 0.000 0.235 294 N C -0.870 174.720 175.510 0.134 0.000 1.209 294 N CA 0.166 53.157 53.050 -0.098 0.000 0.879 294 N CB 0.929 39.255 38.487 -0.269 0.000 1.136 294 N HN -0.005 nan 8.380 nan 0.000 0.517 295 D N 0.476 120.929 120.400 0.087 0.000 2.811 295 D HA -0.207 4.437 4.640 0.007 0.000 0.231 295 D C -0.208 176.216 176.300 0.206 0.000 1.157 295 D CA 0.931 55.002 54.000 0.118 0.000 0.716 295 D CB -1.405 39.430 40.800 0.059 0.000 1.077 295 D HN 0.199 nan 8.370 nan 0.000 0.428 296 F N 1.213 121.140 119.950 -0.039 0.000 2.444 296 F HA 0.101 4.632 4.527 0.006 0.000 0.331 296 F C 1.676 177.494 175.800 0.029 0.000 1.167 296 F CA -0.770 57.226 58.000 -0.007 0.000 1.262 296 F CB 0.311 39.284 39.000 -0.045 0.000 1.196 296 F HN -0.171 nan 8.300 nan 0.000 0.583 297 N N 1.839 120.643 118.700 0.173 0.000 2.452 297 N HA -0.121 4.623 4.740 0.007 0.000 0.266 297 N C 0.872 176.494 175.510 0.188 0.000 1.175 297 N CA -0.027 53.112 53.050 0.148 0.000 0.945 297 N CB 0.286 38.826 38.487 0.089 0.000 1.063 297 N HN 0.702 nan 8.380 nan 0.000 0.472 298 Y N 5.235 125.593 120.300 0.097 0.000 2.070 298 Y HA -0.282 4.272 4.550 0.007 0.000 0.280 298 Y C 1.499 177.465 175.900 0.109 0.000 1.148 298 Y CA 2.003 60.155 58.100 0.087 0.000 1.125 298 Y CB -0.132 38.360 38.460 0.052 0.000 0.975 298 Y HN 0.596 nan 8.280 nan 0.000 0.492 299 D N -0.054 120.412 120.400 0.111 0.000 2.126 299 D HA -0.242 4.402 4.640 0.007 0.000 0.190 299 D C 2.338 178.651 176.300 0.021 0.000 1.001 299 D CA 1.857 55.885 54.000 0.047 0.000 0.841 299 D CB -0.484 40.397 40.800 0.135 0.000 0.949 299 D HN 0.360 nan 8.370 nan 0.000 0.446 300 R N 0.389 120.964 120.500 0.125 0.000 2.073 300 R HA -0.117 4.227 4.340 0.007 0.000 0.234 300 R C 2.229 178.782 176.300 0.421 0.000 1.134 300 R CA 1.090 57.363 56.100 0.288 0.000 0.952 300 R CB -0.231 30.235 30.300 0.277 0.000 0.850 300 R HN 0.057 nan 8.270 nan 0.000 0.433 301 V N 1.400 121.462 119.914 0.247 0.000 2.295 301 V HA -0.249 3.875 4.120 0.007 0.000 0.246 301 V C 2.327 178.475 176.094 0.090 0.000 1.049 301 V CA 2.071 64.487 62.300 0.194 0.000 1.024 301 V CB -0.575 31.217 31.823 -0.053 0.000 0.648 301 V HN 0.313 nan 8.190 nan 0.000 0.447 302 K N 1.279 121.553 120.400 -0.210 0.000 2.020 302 K HA -0.250 4.074 4.320 0.007 0.000 0.212 302 K C 2.181 178.760 176.600 -0.035 0.000 1.050 302 K CA 2.102 58.245 56.287 -0.240 0.000 0.929 302 K CB -0.538 31.653 32.500 -0.515 0.000 0.714 302 K HN 0.387 nan 8.250 nan 0.000 0.443 303 K N -0.760 119.642 120.400 0.003 0.000 2.063 303 K HA -0.202 4.122 4.320 0.007 0.000 0.208 303 K C 2.049 178.627 176.600 -0.035 0.000 1.048 303 K CA 1.691 57.969 56.287 -0.015 0.000 0.928 303 K CB -0.208 32.273 32.500 -0.032 0.000 0.713 303 K HN 0.423 nan 8.250 nan 0.000 0.442 304 H N -0.300 118.856 119.070 0.144 0.000 2.395 304 H HA -0.079 4.481 4.556 0.006 0.000 0.299 304 H C 2.226 177.617 175.328 0.105 0.000 1.070 304 H CA 1.589 57.714 56.048 0.128 0.000 1.356 304 H CB 0.100 29.964 29.762 0.170 0.000 1.401 304 H HN 0.229 nan 8.280 nan 0.000 0.524 305 V N -0.529 119.566 119.914 0.302 0.000 2.626 305 V HA -0.132 3.992 4.120 0.007 0.000 0.252 305 V C 1.626 177.806 176.094 0.142 0.000 1.067 305 V CA 1.845 64.284 62.300 0.231 0.000 1.081 305 V CB -0.213 31.720 31.823 0.183 0.000 0.686 305 V HN 0.088 nan 8.190 nan 0.000 0.468 306 D N 0.866 121.316 120.400 0.084 0.000 2.149 306 D HA -0.067 4.577 4.640 0.007 0.000 0.201 306 D C 2.274 178.625 176.300 0.085 0.000 0.972 306 D CA 1.459 55.491 54.000 0.052 0.000 0.835 306 D CB -0.168 40.635 40.800 0.005 0.000 0.966 306 D HN 0.521 nan 8.370 nan 0.000 0.476 307 K N 0.207 120.635 120.400 0.046 0.000 2.103 307 K HA -0.074 4.250 4.320 0.007 0.000 0.204 307 K C 2.094 178.729 176.600 0.058 0.000 1.052 307 K CA 0.312 56.616 56.287 0.028 0.000 0.945 307 K CB -0.162 32.316 32.500 -0.036 0.000 0.722 307 K HN 0.072 nan 8.250 nan 0.000 0.443 308 L N 0.617 121.881 121.223 0.068 0.000 2.046 308 L HA -0.197 4.147 4.340 0.007 0.000 0.208 308 L C 2.272 179.193 176.870 0.086 0.000 1.077 308 L CA 1.603 56.475 54.840 0.053 0.000 0.747 308 L CB -0.726 41.353 42.059 0.033 0.000 0.896 308 L HN 0.119 nan 8.230 nan 0.000 0.432 309 Y N 0.580 120.886 120.300 0.010 0.000 2.128 309 Y HA -0.303 4.252 4.550 0.007 0.000 0.284 309 Y C 2.448 178.350 175.900 0.003 0.000 1.154 309 Y CA 2.273 60.378 58.100 0.009 0.000 1.149 309 Y CB -0.282 38.185 38.460 0.012 0.000 0.976 309 Y HN 0.364 nan 8.280 nan 0.000 0.505 310 N N 0.243 119.064 118.700 0.202 0.000 2.188 310 N HA -0.159 4.586 4.740 0.007 0.000 0.184 310 N C 1.906 177.421 175.510 0.008 0.000 1.018 310 N CA 1.490 54.603 53.050 0.106 0.000 0.858 310 N CB -0.498 38.054 38.487 0.108 0.000 0.989 310 N HN 0.405 nan 8.380 nan 0.000 0.426 311 L N 0.635 121.860 121.223 0.004 0.000 2.017 311 L HA -0.086 4.258 4.340 0.007 0.000 0.208 311 L C 2.162 179.003 176.870 -0.049 0.000 1.073 311 L CA 0.987 55.816 54.840 -0.018 0.000 0.745 311 L CB -0.332 41.722 42.059 -0.008 0.000 0.894 311 L HN 0.093 nan 8.230 nan 0.000 0.432 312 I N -0.451 120.074 120.570 -0.076 0.000 2.252 312 I HA -0.262 3.912 4.170 0.007 0.000 0.245 312 I C 2.786 178.817 176.117 -0.144 0.000 1.102 312 I CA 1.011 62.248 61.300 -0.106 0.000 1.385 312 I CB -0.492 37.432 38.000 -0.126 0.000 1.064 312 I HN 0.208 nan 8.210 nan 0.000 0.414 313 A N 1.049 123.744 122.820 -0.209 0.000 1.883 313 A HA -0.252 4.072 4.320 0.007 0.000 0.217 313 A C 2.069 179.598 177.584 -0.092 0.000 1.186 313 A CA 2.220 54.140 52.037 -0.195 0.000 0.624 313 A CB -0.984 17.894 19.000 -0.203 0.000 0.822 313 A HN 0.508 nan 8.150 nan 0.000 0.444 314 N N -1.100 117.563 118.700 -0.062 0.000 2.171 314 N HA -0.111 4.633 4.740 0.007 0.000 0.184 314 N C 1.886 177.371 175.510 -0.042 0.000 1.021 314 N CA 1.123 54.150 53.050 -0.038 0.000 0.854 314 N CB -0.108 38.364 38.487 -0.024 0.000 0.994 314 N HN 0.473 nan 8.380 nan 0.000 0.426 315 K N 0.590 120.961 120.400 -0.048 0.000 2.009 315 K HA -0.047 4.277 4.320 0.007 0.000 0.210 315 K C 0.747 177.321 176.600 -0.043 0.000 1.049 315 K CA 1.022 57.283 56.287 -0.044 0.000 0.929 315 K CB -0.053 32.422 32.500 -0.043 0.000 0.714 315 K HN 0.108 nan 8.250 nan 0.000 0.440 316 T N 0.000 114.522 114.554 -0.053 0.000 3.816 316 T HA 0.000 4.354 4.350 0.007 0.000 0.228 316 T CA 0.000 62.070 62.100 -0.049 0.000 1.349 316 T CB 0.000 68.829 68.868 -0.065 0.000 0.612 316 T HN 0.000 nan 8.240 nan 0.000 0.658