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 2q4h_1_A DATA FIRST_RESID 22 DATA SEQUENCE SPELRKDPVT NRWVIFSPXX XXRPTDFKSK SXXXXXXXPS SCPFCIGREQ DATA SEQUENCE ECAPELFRVP DHDPNWKLRV IENLYPALSR NLETQSXXXX XXXXRTIVGF DATA SEQUENCE GFHDVVIESP VHSIQLSDID PVGIGDILIA YKKRINQIAQ HDSINYIQVF DATA SEQUENCE KNQGASAGAS MSHSHSQMMA LPVVPPTVSS RLDGTKDYFE ETGKCCLCEA DATA SEQUENCE KSKHFVIDES SHFVSVAPFA ATYPFEIWII PKDHSSHFHH LDDVKAVDLG DATA SEQUENCE GLLKLMLQKI AKQLNDPPYN YMIHTSPLKV TESQLPYTHW FLQIVPQLSG DATA SEQUENCE VGGFEIGTGC YINPVFPEDV AKVMREVSLT 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 22 S HA 0.000 nan 4.470 nan 0.000 0.327 22 S C 0.000 174.778 174.600 0.296 0.000 1.055 22 S CA 0.000 58.272 58.200 0.120 0.000 1.107 22 S CB 0.000 63.201 63.200 0.001 0.000 0.593 23 P HA 0.475 nan 4.420 nan 0.000 0.281 23 P C -0.516 176.885 177.300 0.169 0.000 1.252 23 P CA 0.074 63.293 63.100 0.198 0.000 0.778 23 P CB 0.839 32.587 31.700 0.080 0.000 0.895 24 E N 1.928 122.254 120.200 0.210 0.000 2.450 24 E HA 0.691 5.043 4.350 0.003 0.000 0.272 24 E C -1.254 175.454 176.600 0.181 0.000 0.967 24 E CA -1.173 55.340 56.400 0.188 0.000 0.818 24 E CB 0.868 30.721 29.700 0.256 0.000 1.401 24 E HN 0.095 nan 8.360 nan 0.000 0.450 25 L N 0.380 121.716 121.223 0.189 0.000 2.354 25 L HA 0.596 4.938 4.340 0.003 0.000 0.269 25 L C -0.161 177.039 176.870 0.551 0.000 1.005 25 L CA -0.389 54.615 54.840 0.273 0.000 0.819 25 L CB 1.795 43.856 42.059 0.005 0.000 1.311 25 L HN 0.491 nan 8.230 nan 0.000 0.423 26 R N 1.443 122.336 120.500 0.655 0.000 2.867 26 R HA 0.746 5.087 4.340 0.003 0.000 0.268 26 R C -1.263 175.247 176.300 0.351 0.000 1.014 26 R CA -1.202 55.218 56.100 0.533 0.000 0.946 26 R CB 2.674 33.103 30.300 0.215 0.000 1.208 26 R HN 0.430 nan 8.270 nan 0.000 0.477 27 K N 1.125 121.622 120.400 0.161 0.000 2.581 27 K HA 0.193 4.514 4.320 0.003 0.000 0.249 27 K C -1.925 174.709 176.600 0.057 0.000 0.966 27 K CA -0.517 55.705 56.287 -0.109 0.000 0.811 27 K CB 1.641 33.717 32.500 -0.706 0.000 1.223 27 K HN 0.394 nan 8.250 nan 0.000 0.438 28 D N 5.369 125.826 120.400 0.095 0.000 2.392 28 D HA 0.274 4.916 4.640 0.003 0.000 0.228 28 D C -1.910 174.444 176.300 0.089 0.000 1.074 28 D CA -2.232 51.853 54.000 0.143 0.000 0.838 28 D CB 1.875 42.827 40.800 0.254 0.000 1.067 28 D HN 0.268 nan 8.370 nan 0.000 0.511 29 P HA -0.147 nan 4.420 nan 0.000 0.228 29 P C 0.821 178.158 177.300 0.061 0.000 1.143 29 P CA 0.596 63.712 63.100 0.026 0.000 0.771 29 P CB 0.347 32.039 31.700 -0.013 0.000 0.764 30 V N -1.772 118.203 119.914 0.102 0.000 3.523 30 V HA -0.028 4.094 4.120 0.003 0.000 0.255 30 V C 2.125 178.263 176.094 0.073 0.000 1.226 30 V CA 1.987 64.342 62.300 0.092 0.000 1.092 30 V CB -0.415 31.452 31.823 0.075 0.000 0.817 30 V HN 0.272 nan 8.190 nan 0.000 0.458 31 T N -4.272 110.354 114.554 0.120 0.000 2.999 31 T HA 0.131 4.482 4.350 0.003 0.000 0.247 31 T C 1.057 175.786 174.700 0.047 0.000 1.012 31 T CA 0.659 62.814 62.100 0.091 0.000 1.048 31 T CB -0.183 68.796 68.868 0.185 0.000 1.020 31 T HN 0.260 nan 8.240 nan 0.000 0.478 32 N N 1.848 120.564 118.700 0.027 0.000 2.725 32 N HA -0.185 4.556 4.740 0.003 0.000 0.249 32 N C -0.504 174.968 175.510 -0.062 0.000 1.103 32 N CA 1.010 54.044 53.050 -0.028 0.000 0.707 32 N CB -1.106 37.379 38.487 -0.004 0.000 1.043 32 N HN 0.915 nan 8.380 nan 0.000 0.553 33 R N -1.730 118.734 120.500 -0.060 0.000 2.626 33 R HA 0.458 4.800 4.340 0.003 0.000 0.274 33 R C -1.118 175.173 176.300 -0.014 0.000 1.031 33 R CA -0.964 55.115 56.100 -0.034 0.000 0.898 33 R CB 0.444 30.783 30.300 0.064 0.000 1.222 33 R HN 0.079 nan 8.270 nan 0.000 0.455 34 W N 2.145 123.492 121.300 0.079 0.000 2.251 34 W HA 0.315 4.978 4.660 0.004 0.000 0.327 34 W C 0.279 176.828 176.519 0.049 0.000 1.361 34 W CA -0.118 57.273 57.345 0.077 0.000 1.234 34 W CB 1.076 30.579 29.460 0.072 0.000 1.212 34 W HN 0.294 nan 8.180 nan 0.000 0.557 35 V N 6.524 126.603 119.914 0.275 0.000 2.628 35 V HA 0.560 4.682 4.120 0.003 0.000 0.306 35 V C -0.409 175.632 176.094 -0.090 0.000 1.045 35 V CA -1.198 61.114 62.300 0.020 0.000 0.905 35 V CB 1.367 33.067 31.823 -0.205 0.000 0.997 35 V HN 0.414 nan 8.190 nan 0.000 0.436 36 I N 5.952 126.402 120.570 -0.199 0.000 2.396 36 I HA 0.385 4.556 4.170 0.003 0.000 0.292 36 I C -1.034 174.698 176.117 -0.643 0.000 0.999 36 I CA -0.154 61.004 61.300 -0.237 0.000 1.310 36 I CB 1.309 39.228 38.000 -0.136 0.000 1.404 36 I HN 0.513 nan 8.210 nan 0.000 0.496 37 F N 4.493 124.296 119.950 -0.245 0.000 2.375 37 F HA 0.402 4.931 4.527 0.004 0.000 0.361 37 F C 0.354 175.849 175.800 -0.509 0.000 1.117 37 F CA -0.328 57.308 58.000 -0.606 0.000 1.037 37 F CB 1.509 39.904 39.000 -1.009 0.000 1.192 37 F HN 0.255 nan 8.300 nan 0.000 0.452 38 S N 5.208 120.726 115.700 -0.304 0.000 2.382 38 S HA 0.456 4.928 4.470 0.003 0.000 0.228 38 S C -2.824 171.762 174.600 -0.023 0.000 0.996 38 S CA -0.964 57.185 58.200 -0.085 0.000 1.094 38 S CB 0.471 63.636 63.200 -0.059 0.000 1.209 38 S HN 0.215 nan 8.310 nan 0.000 0.420 45 P HA -0.207 nan 4.420 nan 0.000 0.220 45 P C 0.766 178.307 177.300 0.402 0.000 1.142 45 P CA 1.613 64.909 63.100 0.326 0.000 0.801 45 P CB 0.263 32.008 31.700 0.074 0.000 0.764 46 T N -2.878 111.847 114.554 0.284 0.000 3.057 46 T HA -0.008 4.344 4.350 0.003 0.000 0.254 46 T C 0.861 175.675 174.700 0.191 0.000 1.094 46 T CA 0.699 62.927 62.100 0.213 0.000 1.088 46 T CB -0.412 68.533 68.868 0.128 0.000 0.934 46 T HN -0.079 nan 8.240 nan 0.000 0.497 47 D N 0.031 120.553 120.400 0.202 0.000 2.398 47 D HA 0.231 4.872 4.640 0.003 0.000 0.210 47 D C -0.394 175.919 176.300 0.022 0.000 1.094 47 D CA -0.183 53.864 54.000 0.077 0.000 0.839 47 D CB -0.116 40.683 40.800 -0.001 0.000 0.963 47 D HN 0.394 nan 8.370 nan 0.000 0.506 48 F N 2.085 122.106 119.950 0.120 0.000 2.472 48 F HA 0.183 4.711 4.527 0.002 0.000 0.364 48 F C 1.043 176.791 175.800 -0.086 0.000 1.090 48 F CA 0.234 58.283 58.000 0.082 0.000 1.188 48 F CB 0.569 39.752 39.000 0.305 0.000 1.105 48 F HN -0.483 nan 8.300 nan 0.000 0.536 49 K N 1.875 122.278 120.400 0.005 0.000 2.512 49 K HA 0.273 4.594 4.320 0.003 0.000 0.263 49 K C -0.594 175.995 176.600 -0.019 0.000 0.966 49 K CA -0.995 55.268 56.287 -0.040 0.000 0.851 49 K CB 1.768 34.245 32.500 -0.038 0.000 1.395 49 K HN 0.426 nan 8.250 nan 0.000 0.440 50 S N 0.660 116.345 115.700 -0.025 0.000 2.558 50 S HA -0.034 4.438 4.470 0.003 0.000 0.287 50 S C 0.592 175.195 174.600 0.004 0.000 1.321 50 S CA 0.609 58.810 58.200 0.001 0.000 1.048 50 S CB 0.203 63.406 63.200 0.004 0.000 0.844 50 S HN 0.655 nan 8.310 nan 0.000 0.512 51 K N 1.321 121.731 120.400 0.016 0.000 2.554 51 K HA 0.321 4.642 4.320 0.003 0.000 0.211 51 K C 0.144 176.753 176.600 0.016 0.000 1.226 51 K CA -0.473 55.821 56.287 0.011 0.000 1.025 51 K CB 0.331 32.837 32.500 0.010 0.000 1.021 51 K HN 0.361 nan 8.250 nan 0.000 0.600 61 S N -1.916 113.639 115.700 -0.243 0.000 2.517 61 S HA 0.481 4.952 4.470 0.003 0.000 0.214 61 S C 0.610 174.782 174.600 -0.714 0.000 0.991 61 S CA 0.706 58.670 58.200 -0.394 0.000 0.906 61 S CB 0.147 63.250 63.200 -0.161 0.000 0.789 61 S HN 0.536 nan 8.310 nan 0.000 0.513 62 S N -0.218 115.173 115.700 -0.515 0.000 2.607 62 S HA 0.765 5.236 4.470 0.003 0.000 0.273 62 S C -1.109 173.415 174.600 -0.125 0.000 1.148 62 S CA -0.199 57.825 58.200 -0.293 0.000 0.833 62 S CB 1.372 64.502 63.200 -0.116 0.000 1.130 62 S HN 1.094 nan 8.310 nan 0.000 0.470 63 C N 1.084 120.394 119.300 0.017 0.000 3.312 63 C HA 0.660 5.121 4.460 0.003 0.000 0.332 63 C C -2.388 172.580 174.990 -0.037 0.000 1.340 63 C CA -1.287 57.715 59.018 -0.027 0.000 1.265 63 C CB 0.312 28.035 27.740 -0.028 0.000 1.563 63 C HN 0.599 nan 8.230 nan 0.000 0.471 64 P HA -0.061 nan 4.420 nan 0.000 0.220 64 P C 1.141 178.500 177.300 0.097 0.000 1.144 64 P CA 1.513 64.595 63.100 -0.029 0.000 0.800 64 P CB -0.115 31.543 31.700 -0.070 0.000 0.772 65 F N -1.616 118.221 119.950 -0.188 0.000 2.558 65 F HA 0.010 4.538 4.527 0.002 0.000 0.298 65 F C 1.364 176.935 175.800 -0.381 0.000 1.119 65 F CA -1.138 56.640 58.000 -0.370 0.000 1.451 65 F CB -1.559 37.063 39.000 -0.629 0.000 1.091 65 F HN -0.137 nan 8.300 nan 0.000 0.563 66 C N 1.641 120.940 119.300 -0.002 0.000 2.679 66 C HA 0.145 4.606 4.460 0.003 0.000 0.417 66 C C 1.298 176.451 174.990 0.272 0.000 1.302 66 C CA -1.340 57.824 59.018 0.243 0.000 1.973 66 C CB -0.587 27.318 27.740 0.276 0.000 2.715 66 C HN 0.238 nan 8.230 nan 0.000 0.628 67 I N 2.707 123.428 120.570 0.251 0.000 2.775 67 I HA 0.352 4.524 4.170 0.003 0.000 0.290 67 I C 1.272 177.470 176.117 0.136 0.000 1.203 67 I CA 1.960 63.371 61.300 0.184 0.000 1.433 67 I CB 0.343 38.156 38.000 -0.312 0.000 1.354 67 I HN 1.022 nan 8.210 nan 0.000 0.579 68 G N 6.302 115.213 108.800 0.186 0.000 2.159 68 G HA2 -0.256 3.706 3.960 0.003 0.000 0.227 68 G HA3 -0.256 3.706 3.960 0.003 0.000 0.227 68 G C 0.580 175.542 174.900 0.104 0.000 0.986 68 G CA 0.136 45.305 45.100 0.114 0.000 0.651 68 G HN 0.681 nan 8.290 nan 0.000 0.523 69 R N -0.398 120.179 120.500 0.130 0.000 2.642 69 R HA 0.290 4.632 4.340 0.003 0.000 0.435 69 R C 1.067 177.412 176.300 0.076 0.000 1.046 69 R CA 0.044 56.195 56.100 0.086 0.000 1.103 69 R CB 0.331 30.675 30.300 0.075 0.000 1.425 69 R HN 0.266 nan 8.270 nan 0.000 0.586 70 E N 0.946 121.195 120.200 0.080 0.000 2.265 70 E HA -0.174 4.178 4.350 0.003 0.000 0.196 70 E C 1.525 178.127 176.600 0.004 0.000 0.996 70 E CA 0.926 57.341 56.400 0.024 0.000 0.832 70 E CB 0.098 29.795 29.700 -0.005 0.000 0.756 70 E HN 0.165 nan 8.360 nan 0.000 0.491 71 Q N 0.456 120.265 119.800 0.015 0.000 2.291 71 Q HA -0.137 4.204 4.340 0.003 0.000 0.206 71 Q C 1.125 177.124 176.000 -0.002 0.000 0.976 71 Q CA 1.020 56.825 55.803 0.003 0.000 0.875 71 Q CB -0.076 28.667 28.738 0.008 0.000 0.927 71 Q HN 0.535 nan 8.270 nan 0.000 0.450 72 E N -0.793 119.412 120.200 0.008 0.000 2.489 72 E HA 0.050 4.401 4.350 0.003 0.000 0.193 72 E C -0.095 176.511 176.600 0.010 0.000 1.057 72 E CA -0.286 56.117 56.400 0.005 0.000 0.866 72 E CB 0.376 30.081 29.700 0.008 0.000 0.916 72 E HN 0.139 nan 8.360 nan 0.000 0.500 73 C N 1.079 120.384 119.300 0.008 0.000 2.397 73 C HA 0.672 5.134 4.460 0.003 0.000 0.343 73 C C 0.979 175.942 174.990 -0.045 0.000 1.188 73 C CA -1.126 57.898 59.018 0.010 0.000 1.992 73 C CB 0.917 28.655 27.740 -0.002 0.000 2.358 73 C HN 0.395 nan 8.230 nan 0.000 0.518 74 A N 3.075 125.856 122.820 -0.064 0.000 2.455 74 A HA 0.399 4.720 4.320 0.003 0.000 0.244 74 A C -2.291 175.239 177.584 -0.090 0.000 1.099 74 A CA -0.352 51.628 52.037 -0.095 0.000 0.786 74 A CB -0.855 18.073 19.000 -0.120 0.000 1.051 74 A HN 0.746 nan 8.150 nan 0.000 0.508 75 P HA 0.049 nan 4.420 nan 0.000 0.264 75 P C -0.280 176.969 177.300 -0.085 0.000 1.179 75 P CA 0.373 63.434 63.100 -0.066 0.000 0.763 75 P CB 0.379 32.054 31.700 -0.041 0.000 0.806 76 E N 2.455 122.600 120.200 -0.092 0.000 2.242 76 E HA 0.192 4.544 4.350 0.003 0.000 0.275 76 E C 0.024 176.596 176.600 -0.048 0.000 1.002 76 E CA -0.538 55.789 56.400 -0.122 0.000 0.841 76 E CB 0.543 30.138 29.700 -0.175 0.000 1.109 76 E HN 0.310 nan 8.360 nan 0.000 0.394 77 L N 3.216 124.436 121.223 -0.004 0.000 2.269 77 L HA 0.306 4.647 4.340 0.003 0.000 0.200 77 L C 0.304 177.423 176.870 0.415 0.000 1.069 77 L CA 0.291 55.254 54.840 0.205 0.000 0.804 77 L CB 0.051 42.299 42.059 0.314 0.000 0.987 77 L HN 0.609 nan 8.230 nan 0.000 0.468 78 F N -1.286 118.553 119.950 -0.185 0.000 2.842 78 F HA 0.536 5.065 4.527 0.003 0.000 0.319 78 F C -1.204 174.445 175.800 -0.251 0.000 1.159 78 F CA -1.554 56.312 58.000 -0.222 0.000 0.902 78 F CB 1.194 40.109 39.000 -0.140 0.000 1.311 78 F HN -0.174 nan 8.300 nan 0.000 0.453 79 R N 0.891 121.290 120.500 -0.168 0.000 2.522 79 R HA 0.736 5.077 4.340 0.003 0.000 0.283 79 R C -2.471 173.792 176.300 -0.062 0.000 1.074 79 R CA -0.953 55.002 56.100 -0.243 0.000 0.925 79 R CB 1.931 32.030 30.300 -0.335 0.000 1.205 79 R HN 0.576 nan 8.270 nan 0.000 0.436 80 V N 3.920 123.814 119.914 -0.034 0.000 2.432 80 V HA 0.353 4.475 4.120 0.003 0.000 0.275 80 V C -1.983 174.188 176.094 0.128 0.000 1.043 80 V CA -2.291 60.043 62.300 0.056 0.000 0.925 80 V CB 1.197 33.036 31.823 0.026 0.000 0.985 80 V HN 0.735 nan 8.190 nan 0.000 0.466 81 P HA -0.009 nan 4.420 nan 0.000 0.267 81 P C -0.126 177.244 177.300 0.118 0.000 1.200 81 P CA -0.213 62.950 63.100 0.105 0.000 0.772 81 P CB 0.349 32.106 31.700 0.095 0.000 0.855 82 D N 2.745 123.225 120.400 0.133 0.000 2.570 82 D HA -0.138 4.503 4.640 0.003 0.000 0.243 82 D C -0.228 176.229 176.300 0.262 0.000 1.171 82 D CA 0.517 54.639 54.000 0.203 0.000 0.879 82 D CB -0.322 40.598 40.800 0.200 0.000 1.143 82 D HN 0.439 nan 8.370 nan 0.000 0.511 83 H N 1.620 120.730 119.070 0.066 0.000 2.514 83 H HA -0.204 4.354 4.556 0.003 0.000 0.318 83 H C -0.912 174.456 175.328 0.066 0.000 0.994 83 H CA 1.091 57.172 56.048 0.056 0.000 1.056 83 H CB -0.670 29.116 29.762 0.039 0.000 1.621 83 H HN 0.363 nan 8.280 nan 0.000 0.360 84 D N 0.807 121.297 120.400 0.150 0.000 2.964 84 D HA 0.253 4.895 4.640 0.003 0.000 0.234 84 D C -1.555 174.849 176.300 0.174 0.000 1.223 84 D CA -1.923 52.163 54.000 0.144 0.000 0.889 84 D CB 1.623 42.501 40.800 0.130 0.000 1.609 84 D HN 0.060 nan 8.370 nan 0.000 0.523 85 P HA -0.134 nan 4.420 nan 0.000 0.218 85 P C 0.048 177.415 177.300 0.111 0.000 1.148 85 P CA 0.756 63.943 63.100 0.146 0.000 0.822 85 P CB 0.208 31.960 31.700 0.086 0.000 0.784 86 N N 0.436 119.166 118.700 0.051 0.000 3.322 86 N HA 0.039 4.780 4.740 0.003 0.000 0.290 86 N C 0.220 175.715 175.510 -0.025 0.000 1.297 86 N CA -0.689 52.326 53.050 -0.058 0.000 1.167 86 N CB 0.044 38.505 38.487 -0.043 0.000 1.434 86 N HN 0.175 nan 8.380 nan 0.000 0.526 87 W N 1.624 122.922 121.300 -0.004 0.000 2.126 87 W HA 0.243 4.904 4.660 0.003 0.000 0.346 87 W C -0.010 176.500 176.519 -0.015 0.000 1.279 87 W CA -0.497 56.838 57.345 -0.016 0.000 1.259 87 W CB 0.571 30.008 29.460 -0.038 0.000 1.133 87 W HN 0.075 nan 8.180 nan 0.000 0.592 88 K N 0.799 121.414 120.400 0.357 0.000 2.214 88 K HA 0.094 4.416 4.320 0.003 0.000 0.201 88 K C 0.235 177.089 176.600 0.422 0.000 1.049 88 K CA 0.561 56.987 56.287 0.232 0.000 0.978 88 K CB 0.138 32.708 32.500 0.117 0.000 0.842 88 K HN 0.471 nan 8.250 nan 0.000 0.474 89 L N -2.327 119.135 121.223 0.398 0.000 2.491 89 L HA 0.591 4.933 4.340 0.003 0.000 0.254 89 L C -1.356 175.403 176.870 -0.184 0.000 1.048 89 L CA -1.155 53.779 54.840 0.157 0.000 0.855 89 L CB 1.802 43.851 42.059 -0.018 0.000 1.466 89 L HN -0.247 nan 8.230 nan 0.000 0.409 90 R N 0.116 120.325 120.500 -0.485 0.000 2.774 90 R HA 0.831 5.173 4.340 0.003 0.000 0.272 90 R C -1.739 174.217 176.300 -0.574 0.000 1.000 90 R CA -1.085 54.624 56.100 -0.650 0.000 0.906 90 R CB 2.677 32.415 30.300 -0.937 0.000 1.227 90 R HN 0.492 nan 8.270 nan 0.000 0.468 91 V N 3.655 123.192 119.914 -0.629 0.000 2.340 91 V HA 0.367 4.489 4.120 0.003 0.000 0.277 91 V C 0.114 175.969 176.094 -0.398 0.000 1.017 91 V CA -0.615 61.337 62.300 -0.580 0.000 0.820 91 V CB 0.890 32.125 31.823 -0.979 0.000 1.028 91 V HN 0.610 nan 8.190 nan 0.000 0.436 92 I N 0.322 120.687 120.570 -0.341 0.000 2.863 92 I HA 0.725 4.897 4.170 0.003 0.000 0.311 92 I C 0.066 176.077 176.117 -0.177 0.000 1.026 92 I CA -0.810 60.337 61.300 -0.255 0.000 1.077 92 I CB 1.798 39.617 38.000 -0.302 0.000 1.262 92 I HN 0.381 nan 8.210 nan 0.000 0.461 93 E N 2.364 122.489 120.200 -0.124 0.000 2.343 93 E HA 0.126 4.477 4.350 0.003 0.000 0.269 93 E C -0.571 175.957 176.600 -0.120 0.000 1.047 93 E CA -0.580 55.768 56.400 -0.087 0.000 0.874 93 E CB 0.628 30.298 29.700 -0.049 0.000 1.033 93 E HN 0.467 nan 8.360 nan 0.000 0.409 94 N N 2.533 121.149 118.700 -0.140 0.000 2.475 94 N HA -0.050 4.691 4.740 0.003 0.000 0.267 94 N C 0.579 175.988 175.510 -0.168 0.000 1.169 94 N CA 0.004 52.938 53.050 -0.193 0.000 0.947 94 N CB 0.937 39.148 38.487 -0.460 0.000 1.061 94 N HN 0.385 nan 8.380 nan 0.000 0.466 95 L N 5.372 126.497 121.223 -0.162 0.000 2.191 95 L HA -0.050 4.291 4.340 0.003 0.000 0.212 95 L C -0.150 176.371 176.870 -0.582 0.000 1.103 95 L CA 1.669 56.284 54.840 -0.374 0.000 0.769 95 L CB -0.376 41.400 42.059 -0.472 0.000 0.908 95 L HN 0.551 nan 8.230 nan 0.000 0.438 96 Y N 0.712 120.959 120.300 -0.088 0.000 2.638 96 Y HA 0.415 4.967 4.550 0.003 0.000 0.367 96 Y C -2.095 173.753 175.900 -0.088 0.000 1.001 96 Y CA -3.022 55.040 58.100 -0.062 0.000 1.133 96 Y CB -0.551 37.885 38.460 -0.039 0.000 1.199 96 Y HN 0.107 nan 8.280 nan 0.000 0.642 97 P HA 0.048 nan 4.420 nan 0.000 0.268 97 P C 0.478 177.900 177.300 0.202 0.000 1.205 97 P CA 0.323 63.434 63.100 0.020 0.000 0.771 97 P CB 1.951 33.652 31.700 0.001 0.000 0.858 98 A N 4.092 127.210 122.820 0.496 0.000 2.067 98 A HA 0.120 4.442 4.320 0.003 0.000 0.217 98 A C 1.091 178.726 177.584 0.085 0.000 1.156 98 A CA 0.750 52.929 52.037 0.237 0.000 0.683 98 A CB -0.299 18.796 19.000 0.159 0.000 0.808 98 A HN 0.547 nan 8.150 nan 0.000 0.455 99 L N -0.788 120.470 121.223 0.058 0.000 2.381 99 L HA 0.409 4.751 4.340 0.003 0.000 0.268 99 L C -0.095 176.718 176.870 -0.096 0.000 0.997 99 L CA -0.628 54.178 54.840 -0.057 0.000 0.818 99 L CB 2.157 44.122 42.059 -0.156 0.000 1.310 99 L HN 0.036 nan 8.230 nan 0.000 0.416 100 S N 1.544 117.187 115.700 -0.095 0.000 2.416 100 S HA 0.184 4.655 4.470 0.003 0.000 0.287 100 S C 1.164 175.695 174.600 -0.114 0.000 1.139 100 S CA -0.726 57.432 58.200 -0.068 0.000 1.058 100 S CB 0.317 63.518 63.200 0.001 0.000 0.967 100 S HN 0.718 nan 8.310 nan 0.000 0.495 101 R N 3.810 124.199 120.500 -0.185 0.000 2.339 101 R HA 0.118 4.460 4.340 0.003 0.000 0.199 101 R C 0.203 176.573 176.300 0.117 0.000 1.018 101 R CA 0.605 56.562 56.100 -0.238 0.000 1.036 101 R CB -0.341 29.870 30.300 -0.148 0.000 0.899 101 R HN 0.388 nan 8.270 nan 0.000 0.473 102 N N 0.642 119.395 118.700 0.088 0.000 2.268 102 N HA 0.126 4.867 4.740 0.003 0.000 0.204 102 N C 0.323 175.865 175.510 0.055 0.000 1.124 102 N CA 0.314 53.409 53.050 0.074 0.000 0.838 102 N CB 0.632 39.142 38.487 0.038 0.000 0.994 102 N HN 0.309 nan 8.380 nan 0.000 0.489 103 L N -0.228 121.062 121.223 0.112 0.000 2.910 103 L HA 0.237 4.579 4.340 0.003 0.000 0.252 103 L C 1.777 178.491 176.870 -0.260 0.000 1.195 103 L CA 0.025 54.870 54.840 0.008 0.000 1.003 103 L CB 0.368 42.475 42.059 0.080 0.000 1.328 103 L HN 0.054 nan 8.230 nan 0.000 0.540 104 E N 1.098 120.973 120.200 -0.542 0.000 2.023 104 E HA -0.253 4.099 4.350 0.003 0.000 0.196 104 E C 2.034 178.320 176.600 -0.522 0.000 1.003 104 E CA 2.367 58.085 56.400 -1.137 0.000 0.809 104 E CB 0.183 29.401 29.700 -0.802 0.000 0.755 104 E HN 0.490 nan 8.360 nan 0.000 0.449 105 T N -1.477 112.918 114.554 -0.265 0.000 2.929 105 T HA -0.165 4.187 4.350 0.003 0.000 0.271 105 T C 1.479 176.096 174.700 -0.138 0.000 1.085 105 T CA 1.223 63.229 62.100 -0.157 0.000 1.125 105 T CB -0.193 68.623 68.868 -0.086 0.000 0.874 105 T HN 0.220 nan 8.240 nan 0.000 0.494 106 Q N 0.837 120.548 119.800 -0.148 0.000 2.280 106 Q HA 0.432 4.774 4.340 0.003 0.000 0.202 106 Q C -0.244 175.693 176.000 -0.104 0.000 0.903 106 Q CA -0.286 55.459 55.803 -0.097 0.000 0.948 106 Q CB 0.198 28.898 28.738 -0.063 0.000 1.058 106 Q HN 0.503 nan 8.270 nan 0.000 0.493 117 T N 2.607 117.164 114.554 0.005 0.000 3.011 117 T HA 0.597 4.949 4.350 0.003 0.000 0.303 117 T C -0.683 174.022 174.700 0.008 0.000 0.997 117 T CA -0.652 61.452 62.100 0.006 0.000 1.007 117 T CB 1.898 70.769 68.868 0.004 0.000 1.017 117 T HN 0.281 nan 8.240 nan 0.000 0.443 118 I N 0.136 120.712 120.570 0.011 0.000 2.957 118 I HA 0.888 5.060 4.170 0.003 0.000 0.310 118 I C 0.115 176.244 176.117 0.020 0.000 1.063 118 I CA -1.647 59.663 61.300 0.016 0.000 1.033 118 I CB 1.786 39.799 38.000 0.022 0.000 1.230 118 I HN 0.456 nan 8.210 nan 0.000 0.447 119 V N 0.896 120.824 119.914 0.024 0.000 2.811 119 V HA 0.461 4.582 4.120 0.003 0.000 0.302 119 V C 0.953 177.080 176.094 0.055 0.000 1.063 119 V CA 0.074 62.392 62.300 0.031 0.000 1.088 119 V CB 0.691 32.526 31.823 0.020 0.000 0.982 119 V HN 1.007 nan 8.190 nan 0.000 0.485 120 G N 4.386 113.211 108.800 0.042 0.000 2.843 120 G HA2 0.234 4.196 3.960 0.003 0.000 0.275 120 G HA3 0.234 4.196 3.960 0.003 0.000 0.275 120 G C -0.514 174.416 174.900 0.051 0.000 0.709 120 G CA -0.132 44.987 45.100 0.032 0.000 2.089 120 G HN 0.844 nan 8.290 nan 0.000 0.571 121 F N 2.055 121.943 119.950 -0.102 0.000 2.399 121 F HA 0.769 5.297 4.527 0.002 0.000 0.334 121 F C 0.445 176.103 175.800 -0.236 0.000 1.097 121 F CA -0.408 57.485 58.000 -0.177 0.000 1.076 121 F CB 1.816 40.716 39.000 -0.166 0.000 1.162 121 F HN 0.472 nan 8.300 nan 0.000 0.495 122 G N 3.601 111.602 108.800 -1.330 0.000 2.342 122 G HA2 0.422 4.384 3.960 0.003 0.000 0.297 122 G HA3 0.422 4.384 3.960 0.003 0.000 0.297 122 G C -2.389 171.753 174.900 -1.263 0.000 1.313 122 G CA -0.908 43.424 45.100 -1.281 0.000 0.830 122 G HN 0.435 nan 8.290 nan 0.000 0.506 123 F N 0.866 120.597 119.950 -0.365 0.000 2.500 123 F HA 0.451 4.980 4.527 0.003 0.000 0.349 123 F C 0.043 175.817 175.800 -0.044 0.000 1.127 123 F CA -0.648 57.237 58.000 -0.192 0.000 0.998 123 F CB 2.018 40.906 39.000 -0.186 0.000 1.237 123 F HN 0.577 nan 8.300 nan 0.000 0.439 124 H N 3.990 123.073 119.070 0.022 0.000 2.661 124 H HA 0.359 4.917 4.556 0.003 0.000 0.290 124 H C -1.160 174.181 175.328 0.023 0.000 1.082 124 H CA -0.809 55.255 56.048 0.026 0.000 1.234 124 H CB 0.415 30.189 29.762 0.020 0.000 1.387 124 H HN 0.561 nan 8.280 nan 0.000 0.476 125 D N 3.517 124.028 120.400 0.185 0.000 2.449 125 D HA 0.326 4.968 4.640 0.003 0.000 0.250 125 D C -0.461 175.820 176.300 -0.033 0.000 1.050 125 D CA -0.688 53.326 54.000 0.024 0.000 1.024 125 D CB 2.663 43.470 40.800 0.012 0.000 1.218 125 D HN 0.202 nan 8.370 nan 0.000 0.566 126 V N 0.551 120.389 119.914 -0.126 0.000 2.588 126 V HA 0.340 4.462 4.120 0.003 0.000 0.304 126 V C -0.270 175.680 176.094 -0.240 0.000 1.042 126 V CA -0.871 61.321 62.300 -0.181 0.000 0.877 126 V CB 2.085 33.749 31.823 -0.265 0.000 0.996 126 V HN 0.291 nan 8.190 nan 0.000 0.425 127 V N 5.634 125.437 119.914 -0.184 0.000 2.347 127 V HA 0.456 4.578 4.120 0.003 0.000 0.280 127 V C 0.024 175.986 176.094 -0.219 0.000 1.021 127 V CA -0.406 61.771 62.300 -0.205 0.000 0.847 127 V CB 1.373 33.163 31.823 -0.055 0.000 0.990 127 V HN 0.678 nan 8.190 nan 0.000 0.444 128 I N 4.025 124.402 120.570 -0.322 0.000 2.396 128 I HA 0.238 4.410 4.170 0.003 0.000 0.289 128 I C 1.151 177.229 176.117 -0.064 0.000 1.056 128 I CA 0.018 61.163 61.300 -0.259 0.000 1.365 128 I CB 0.839 38.573 38.000 -0.443 0.000 1.407 128 I HN 0.693 nan 8.210 nan 0.000 0.509 129 E N 3.040 123.276 120.200 0.059 0.000 2.299 129 E HA 0.004 4.356 4.350 0.003 0.000 0.193 129 E C 0.446 177.132 176.600 0.143 0.000 0.998 129 E CA 0.334 56.782 56.400 0.080 0.000 0.851 129 E CB 0.404 30.148 29.700 0.073 0.000 0.795 129 E HN 0.594 nan 8.360 nan 0.000 0.492 130 S N -0.673 115.183 115.700 0.259 0.000 2.543 130 S HA 0.183 4.655 4.470 0.003 0.000 0.274 130 S C -2.417 172.402 174.600 0.365 0.000 1.149 130 S CA -1.319 57.016 58.200 0.225 0.000 0.866 130 S CB 1.587 64.838 63.200 0.085 0.000 1.111 130 S HN -0.224 nan 8.310 nan 0.000 0.457 131 P HA 0.102 nan 4.420 nan 0.000 0.227 131 P C 0.403 177.731 177.300 0.047 0.000 1.161 131 P CA 0.369 63.261 63.100 -0.347 0.000 0.788 131 P CB -0.005 31.066 31.700 -1.048 0.000 0.822 132 V N 1.269 121.194 119.914 0.017 0.000 2.686 132 V HA -0.025 4.097 4.120 0.003 0.000 0.295 132 V C 2.213 178.238 176.094 -0.115 0.000 1.055 132 V CA 0.254 62.553 62.300 -0.002 0.000 1.050 132 V CB 0.444 32.238 31.823 -0.048 0.000 0.984 132 V HN 0.132 nan 8.190 nan 0.000 0.482 133 H N 3.564 122.562 119.070 -0.120 0.000 2.307 133 H HA -0.107 4.451 4.556 0.003 0.000 0.303 133 H C 2.040 177.155 175.328 -0.356 0.000 1.073 133 H CA 2.242 58.110 56.048 -0.300 0.000 1.338 133 H CB 0.162 29.936 29.762 0.020 0.000 1.389 133 H HN 0.687 nan 8.280 nan 0.000 0.503 134 S N 0.023 115.456 115.700 -0.446 0.000 2.575 134 S HA 0.181 4.653 4.470 0.003 0.000 0.215 134 S C 0.651 175.126 174.600 -0.208 0.000 0.966 134 S CA -0.368 57.613 58.200 -0.366 0.000 0.911 134 S CB -0.242 62.938 63.200 -0.034 0.000 0.780 134 S HN 0.306 nan 8.310 nan 0.000 0.514 135 I N 3.504 123.967 120.570 -0.178 0.000 2.471 135 I HA 0.131 4.303 4.170 0.003 0.000 0.286 135 I C 0.555 176.625 176.117 -0.078 0.000 1.079 135 I CA -0.481 60.764 61.300 -0.093 0.000 1.398 135 I CB 0.729 38.691 38.000 -0.063 0.000 1.403 135 I HN 0.410 nan 8.210 nan 0.000 0.530 136 Q N 5.215 124.998 119.800 -0.028 0.000 2.259 136 Q HA 0.194 4.536 4.340 0.003 0.000 0.246 136 Q C 0.846 176.872 176.000 0.044 0.000 0.920 136 Q CA -0.768 55.043 55.803 0.014 0.000 0.895 136 Q CB 1.524 30.294 28.738 0.053 0.000 1.220 136 Q HN 0.597 nan 8.270 nan 0.000 0.439 137 L N 2.598 123.868 121.223 0.078 0.000 2.051 137 L HA -0.297 4.045 4.340 0.003 0.000 0.214 137 L C 2.206 179.133 176.870 0.095 0.000 1.076 137 L CA 2.877 57.778 54.840 0.102 0.000 0.758 137 L CB -0.909 41.252 42.059 0.169 0.000 0.890 137 L HN 0.967 nan 8.230 nan 0.000 0.433 138 S N -2.204 113.558 115.700 0.104 0.000 2.469 138 S HA -0.143 4.328 4.470 0.003 0.000 0.238 138 S C 1.500 176.122 174.600 0.036 0.000 0.998 138 S CA 1.120 59.356 58.200 0.059 0.000 0.957 138 S CB -0.621 62.596 63.200 0.029 0.000 0.764 138 S HN 0.577 nan 8.310 nan 0.000 0.514 139 D N 0.845 121.266 120.400 0.035 0.000 2.349 139 D HA 0.351 4.993 4.640 0.003 0.000 0.214 139 D C 0.184 176.495 176.300 0.018 0.000 1.063 139 D CA -0.028 53.985 54.000 0.021 0.000 0.847 139 D CB 0.129 40.937 40.800 0.013 0.000 0.933 139 D HN 0.478 nan 8.370 nan 0.000 0.513 140 I N 2.242 122.828 120.570 0.026 0.000 2.472 140 I HA 0.001 4.173 4.170 0.003 0.000 0.290 140 I C 0.873 177.002 176.117 0.021 0.000 1.016 140 I CA -0.935 60.378 61.300 0.022 0.000 1.348 140 I CB 0.892 38.911 38.000 0.030 0.000 1.417 140 I HN -0.092 nan 8.210 nan 0.000 0.521 141 D N 6.692 127.102 120.400 0.017 0.000 2.346 141 D HA -0.020 4.621 4.640 0.003 0.000 0.236 141 D C -2.213 174.099 176.300 0.020 0.000 1.259 141 D CA -1.435 52.576 54.000 0.017 0.000 0.898 141 D CB 0.092 40.901 40.800 0.015 0.000 1.178 141 D HN 0.201 nan 8.370 nan 0.000 0.457 142 P HA 0.004 nan 4.420 nan 0.000 0.227 142 P C 1.373 178.687 177.300 0.024 0.000 1.161 142 P CA 0.335 63.449 63.100 0.023 0.000 0.788 142 P CB 0.286 32.004 31.700 0.030 0.000 0.822 143 V N -0.408 119.520 119.914 0.024 0.000 2.591 143 V HA -0.031 4.091 4.120 0.003 0.000 0.249 143 V C 2.462 178.565 176.094 0.016 0.000 1.053 143 V CA 2.249 64.563 62.300 0.024 0.000 1.068 143 V CB -1.645 30.192 31.823 0.024 0.000 0.689 143 V HN 0.145 nan 8.190 nan 0.000 0.462 144 G N -0.081 108.727 108.800 0.013 0.000 2.421 144 G HA2 -0.112 3.849 3.960 0.003 0.000 0.217 144 G HA3 -0.112 3.849 3.960 0.003 0.000 0.217 144 G C 1.543 176.441 174.900 -0.002 0.000 1.143 144 G CA 0.538 45.643 45.100 0.009 0.000 0.784 144 G HN 0.480 nan 8.290 nan 0.000 0.541 145 I N 1.199 121.770 120.570 0.001 0.000 2.286 145 I HA -0.009 4.162 4.170 0.003 0.000 0.245 145 I C 3.088 179.188 176.117 -0.029 0.000 1.104 145 I CA 0.808 62.102 61.300 -0.009 0.000 1.397 145 I CB -0.471 37.534 38.000 0.008 0.000 1.072 145 I HN 0.208 nan 8.210 nan 0.000 0.417 146 G N 0.952 109.748 108.800 -0.007 0.000 2.529 146 G HA2 -0.314 3.648 3.960 0.003 0.000 0.219 146 G HA3 -0.314 3.648 3.960 0.003 0.000 0.219 146 G C 1.260 176.149 174.900 -0.018 0.000 1.177 146 G CA 1.369 46.471 45.100 0.003 0.000 0.773 146 G HN 0.284 nan 8.290 nan 0.000 0.573 147 D N 0.463 120.849 120.400 -0.022 0.000 2.123 147 D HA -0.086 4.556 4.640 0.003 0.000 0.196 147 D C 2.516 178.755 176.300 -0.102 0.000 0.992 147 D CA 0.568 54.547 54.000 -0.034 0.000 0.833 147 D CB -0.243 40.548 40.800 -0.015 0.000 0.954 147 D HN 0.394 nan 8.370 nan 0.000 0.455 148 I N 0.443 120.921 120.570 -0.154 0.000 2.179 148 I HA -0.253 3.919 4.170 0.003 0.000 0.242 148 I C 2.385 178.165 176.117 -0.563 0.000 1.088 148 I CA 0.752 61.855 61.300 -0.328 0.000 1.357 148 I CB -0.125 37.706 38.000 -0.283 0.000 1.051 148 I HN -0.024 nan 8.210 nan 0.000 0.409 149 L N -0.054 120.956 121.223 -0.354 0.000 2.079 149 L HA -0.239 4.103 4.340 0.003 0.000 0.210 149 L C 2.409 179.313 176.870 0.058 0.000 1.081 149 L CA 0.920 55.667 54.840 -0.156 0.000 0.752 149 L CB -0.519 41.602 42.059 0.104 0.000 0.896 149 L HN 0.266 nan 8.230 nan 0.000 0.433 150 I N 0.095 120.662 120.570 -0.006 0.000 2.394 150 I HA -0.207 3.964 4.170 0.003 0.000 0.251 150 I C 2.775 178.939 176.117 0.078 0.000 1.136 150 I CA 1.393 62.721 61.300 0.047 0.000 1.425 150 I CB -1.419 36.594 38.000 0.022 0.000 1.079 150 I HN 0.173 nan 8.210 nan 0.000 0.425 151 A N 0.426 123.231 122.820 -0.024 0.000 1.877 151 A HA -0.232 4.090 4.320 0.003 0.000 0.216 151 A C 2.188 179.868 177.584 0.160 0.000 1.186 151 A CA 1.295 53.336 52.037 0.007 0.000 0.620 151 A CB -0.961 17.904 19.000 -0.225 0.000 0.822 151 A HN 0.305 nan 8.150 nan 0.000 0.443 152 Y N 0.449 120.796 120.300 0.079 0.000 2.030 152 Y HA -0.314 4.238 4.550 0.003 0.000 0.272 152 Y C 2.360 178.375 175.900 0.192 0.000 1.185 152 Y CA 1.494 59.626 58.100 0.053 0.000 1.120 152 Y CB -1.055 37.350 38.460 -0.092 0.000 0.955 152 Y HN 0.443 nan 8.280 nan 0.000 0.495 153 K N 0.748 121.472 120.400 0.541 0.000 1.988 153 K HA -0.336 3.985 4.320 0.003 0.000 0.221 153 K C 2.296 179.032 176.600 0.226 0.000 1.053 153 K CA 2.480 58.998 56.287 0.385 0.000 0.959 153 K CB -0.429 32.175 32.500 0.174 0.000 0.728 153 K HN 0.237 nan 8.250 nan 0.000 0.447 154 K N 0.120 120.641 120.400 0.201 0.000 2.144 154 K HA -0.268 4.054 4.320 0.003 0.000 0.209 154 K C 2.338 179.007 176.600 0.115 0.000 1.047 154 K CA 1.942 58.311 56.287 0.138 0.000 0.927 154 K CB -0.151 32.477 32.500 0.214 0.000 0.716 154 K HN 0.050 nan 8.250 nan 0.000 0.454 155 R N 1.093 121.759 120.500 0.277 0.000 2.073 155 R HA 0.043 4.385 4.340 0.003 0.000 0.229 155 R C 2.019 178.352 176.300 0.055 0.000 1.120 155 R CA 1.400 57.633 56.100 0.222 0.000 0.967 155 R CB -0.563 29.916 30.300 0.299 0.000 0.862 155 R HN 0.306 nan 8.270 nan 0.000 0.436 156 I N 1.057 121.666 120.570 0.065 0.000 2.151 156 I HA -0.351 3.821 4.170 0.003 0.000 0.243 156 I C 1.598 177.675 176.117 -0.067 0.000 1.080 156 I CA 1.542 62.833 61.300 -0.015 0.000 1.339 156 I CB -0.460 37.552 38.000 0.021 0.000 1.039 156 I HN 0.236 nan 8.210 nan 0.000 0.409 157 N N 0.618 119.288 118.700 -0.049 0.000 2.084 157 N HA -0.203 4.539 4.740 0.003 0.000 0.190 157 N C 1.850 177.301 175.510 -0.099 0.000 1.030 157 N CA 1.266 54.261 53.050 -0.091 0.000 0.849 157 N CB -0.414 38.044 38.487 -0.048 0.000 1.012 157 N HN 0.451 nan 8.380 nan 0.000 0.423 158 Q N 0.231 119.969 119.800 -0.103 0.000 2.135 158 Q HA -0.056 4.286 4.340 0.003 0.000 0.204 158 Q C 2.043 177.983 176.000 -0.101 0.000 0.981 158 Q CA 0.964 56.686 55.803 -0.135 0.000 0.856 158 Q CB -0.058 28.570 28.738 -0.183 0.000 0.902 158 Q HN 0.431 nan 8.270 nan 0.000 0.425 159 I N -0.109 120.407 120.570 -0.090 0.000 2.406 159 I HA -0.153 4.019 4.170 0.003 0.000 0.249 159 I C 2.143 178.286 176.117 0.044 0.000 1.122 159 I CA 0.526 61.799 61.300 -0.045 0.000 1.431 159 I CB -0.289 37.653 38.000 -0.097 0.000 1.087 159 I HN 0.104 nan 8.210 nan 0.000 0.424 160 A N 0.135 122.930 122.820 -0.043 0.000 2.234 160 A HA -0.197 4.124 4.320 0.003 0.000 0.216 160 A C 2.079 179.631 177.584 -0.054 0.000 1.167 160 A CA 1.166 53.167 52.037 -0.060 0.000 0.698 160 A CB -0.355 18.553 19.000 -0.152 0.000 0.779 160 A HN 0.402 nan 8.150 nan 0.000 0.475 161 Q N -0.023 119.724 119.800 -0.089 0.000 2.378 161 Q HA -0.029 4.313 4.340 0.003 0.000 0.205 161 Q C -0.168 175.702 176.000 -0.217 0.000 0.954 161 Q CA 0.597 56.294 55.803 -0.176 0.000 0.901 161 Q CB -0.097 28.486 28.738 -0.258 0.000 0.981 161 Q HN 0.759 nan 8.270 nan 0.000 0.483 162 H N 1.663 120.760 119.070 0.045 0.000 2.761 162 H HA 0.061 4.618 4.556 0.003 0.000 0.284 162 H C 0.305 175.711 175.328 0.129 0.000 1.105 162 H CA -0.260 55.872 56.048 0.140 0.000 1.352 162 H CB 0.885 30.843 29.762 0.326 0.000 1.423 162 H HN 0.077 nan 8.280 nan 0.000 0.464 163 D N 1.841 122.329 120.400 0.146 0.000 2.271 163 D HA -0.161 4.481 4.640 0.003 0.000 0.207 163 D C 1.938 178.316 176.300 0.131 0.000 0.983 163 D CA 1.300 55.360 54.000 0.100 0.000 0.878 163 D CB 0.232 41.061 40.800 0.049 0.000 0.920 163 D HN 0.548 nan 8.370 nan 0.000 0.479 164 S N 0.001 115.817 115.700 0.193 0.000 2.371 164 S HA -0.081 4.390 4.470 0.003 0.000 0.224 164 S C 1.108 175.875 174.600 0.278 0.000 1.029 164 S CA 0.053 58.374 58.200 0.202 0.000 0.978 164 S CB 0.007 63.309 63.200 0.171 0.000 0.833 164 S HN 0.003 nan 8.310 nan 0.000 0.466 165 I N 3.746 124.525 120.570 0.348 0.000 2.556 165 I HA 0.226 4.397 4.170 0.003 0.000 0.284 165 I C 0.636 176.856 176.117 0.171 0.000 1.114 165 I CA -0.066 61.392 61.300 0.263 0.000 1.418 165 I CB 0.144 38.317 38.000 0.289 0.000 1.394 165 I HN 0.322 nan 8.210 nan 0.000 0.552 166 N N 4.773 123.564 118.700 0.152 0.000 2.210 166 N HA 0.038 4.780 4.740 0.003 0.000 0.203 166 N C -0.804 174.828 175.510 0.203 0.000 1.175 166 N CA 0.206 53.342 53.050 0.143 0.000 0.894 166 N CB 1.321 39.887 38.487 0.131 0.000 1.041 166 N HN 0.615 nan 8.380 nan 0.000 0.506 167 Y N 0.701 121.020 120.300 0.032 0.000 2.314 167 Y HA 0.354 4.906 4.550 0.004 0.000 0.317 167 Y C -1.742 174.159 175.900 0.002 0.000 1.234 167 Y CA -0.812 57.297 58.100 0.014 0.000 1.111 167 Y CB 0.622 39.091 38.460 0.015 0.000 1.283 167 Y HN -0.202 nan 8.280 nan 0.000 0.418 168 I N 5.028 125.375 120.570 -0.372 0.000 2.392 168 I HA 0.392 4.563 4.170 0.003 0.000 0.295 168 I C -0.614 175.323 176.117 -0.301 0.000 0.985 168 I CA -0.989 60.188 61.300 -0.205 0.000 1.221 168 I CB 1.748 39.638 38.000 -0.183 0.000 1.366 168 I HN 0.513 nan 8.210 nan 0.000 0.467 169 Q N 5.573 125.363 119.800 -0.017 0.000 2.368 169 Q HA 0.369 4.711 4.340 0.003 0.000 0.256 169 Q C -1.369 174.630 176.000 -0.002 0.000 0.980 169 Q CA -0.466 55.370 55.803 0.055 0.000 0.887 169 Q CB 1.382 30.209 28.738 0.147 0.000 1.221 169 Q HN 0.526 nan 8.270 nan 0.000 0.458 170 V N 7.192 126.966 119.914 -0.233 0.000 2.368 170 V HA 0.489 4.611 4.120 0.003 0.000 0.266 170 V C -0.375 175.575 176.094 -0.241 0.000 1.045 170 V CA -0.327 61.704 62.300 -0.450 0.000 0.899 170 V CB -0.764 30.506 31.823 -0.922 0.000 1.006 170 V HN 0.676 nan 8.190 nan 0.000 0.470 171 F N 2.645 122.406 119.950 -0.314 0.000 2.599 171 F HA 0.815 5.345 4.527 0.004 0.000 0.311 171 F C -0.739 174.874 175.800 -0.313 0.000 1.076 171 F CA -1.373 56.482 58.000 -0.242 0.000 0.937 171 F CB 1.913 40.796 39.000 -0.195 0.000 1.282 171 F HN 0.341 nan 8.300 nan 0.000 0.460 172 K N 2.056 122.202 120.400 -0.423 0.000 2.270 172 K HA 0.498 4.820 4.320 0.003 0.000 0.255 172 K C -1.602 174.771 176.600 -0.379 0.000 0.936 172 K CA -0.796 55.084 56.287 -0.678 0.000 0.809 172 K CB 1.263 32.921 32.500 -1.403 0.000 1.131 172 K HN 0.836 nan 8.250 nan 0.000 0.427 173 N N 4.279 122.771 118.700 -0.346 0.000 2.569 173 N HA 0.083 4.825 4.740 0.003 0.000 0.254 173 N C -1.451 173.834 175.510 -0.376 0.000 1.004 173 N CA -0.471 52.435 53.050 -0.240 0.000 0.904 173 N CB 1.857 40.319 38.487 -0.042 0.000 1.165 173 N HN 0.605 nan 8.380 nan 0.000 0.513 174 Q N 1.327 120.814 119.800 -0.522 0.000 2.325 174 Q HA 0.546 4.888 4.340 0.003 0.000 0.262 174 Q C -0.351 175.437 176.000 -0.354 0.000 0.968 174 Q CA -0.510 54.986 55.803 -0.512 0.000 0.877 174 Q CB 1.026 29.281 28.738 -0.804 0.000 1.253 174 Q HN 0.785 nan 8.270 nan 0.000 0.448 175 G N 1.863 110.555 108.800 -0.179 0.000 2.906 175 G HA2 0.003 3.965 3.960 0.003 0.000 0.686 175 G HA3 0.003 3.965 3.960 0.003 0.000 0.686 175 G C 0.252 175.119 174.900 -0.055 0.000 1.170 175 G CA -0.305 44.736 45.100 -0.097 0.000 0.775 175 G HN 0.820 nan 8.290 nan 0.000 0.630 176 A N 1.653 124.457 122.820 -0.026 0.000 1.870 176 A HA -0.022 4.300 4.320 0.003 0.000 0.219 176 A C 2.879 180.454 177.584 -0.015 0.000 1.224 176 A CA 3.669 55.698 52.037 -0.013 0.000 0.650 176 A CB -0.980 18.016 19.000 -0.006 0.000 0.836 176 A HN 2.462 nan 8.150 nan 0.000 0.454 177 S N -0.876 114.816 115.700 -0.014 0.000 2.555 177 S HA 0.367 4.839 4.470 0.003 0.000 0.230 177 S C 1.394 175.981 174.600 -0.021 0.000 0.978 177 S CA 0.922 59.115 58.200 -0.011 0.000 0.934 177 S CB -0.194 63.006 63.200 -0.001 0.000 0.766 177 S HN 1.052 nan 8.310 nan 0.000 0.533 178 A N 0.384 123.180 122.820 -0.040 0.000 2.387 178 A HA 0.650 4.972 4.320 0.003 0.000 0.234 178 A C 1.493 179.045 177.584 -0.052 0.000 1.253 178 A CA 0.170 52.169 52.037 -0.063 0.000 0.894 178 A CB -0.749 18.184 19.000 -0.112 0.000 0.963 178 A HN 1.465 nan 8.150 nan 0.000 0.508 179 G N -1.498 107.285 108.800 -0.027 0.000 2.132 179 G HA2 0.123 4.084 3.960 0.003 0.000 0.228 179 G HA3 0.123 4.084 3.960 0.003 0.000 0.228 179 G C 0.275 175.188 174.900 0.023 0.000 1.000 179 G CA 0.137 45.239 45.100 0.003 0.000 0.693 179 G HN 1.580 nan 8.290 nan 0.000 0.515 180 A N 0.641 123.461 122.820 -0.000 0.000 2.310 180 A HA 0.745 5.067 4.320 0.003 0.000 0.300 180 A C 1.452 179.078 177.584 0.070 0.000 1.269 180 A CA 0.993 53.058 52.037 0.047 0.000 0.909 180 A CB 0.479 19.475 19.000 -0.007 0.000 1.144 180 A HN 1.625 nan 8.150 nan 0.000 0.540 181 S N 3.041 118.802 115.700 0.101 0.000 2.478 181 S HA 0.126 4.598 4.470 0.003 0.000 0.222 181 S C 0.736 175.333 174.600 -0.006 0.000 1.008 181 S CA 0.228 58.444 58.200 0.026 0.000 0.928 181 S CB -0.145 63.052 63.200 -0.006 0.000 0.781 181 S HN 0.606 nan 8.310 nan 0.000 0.518 182 M N 2.145 121.773 119.600 0.047 0.000 2.436 182 M HA 0.435 4.917 4.480 0.003 0.000 0.331 182 M C 1.029 177.415 176.300 0.144 0.000 1.135 182 M CA -0.248 55.029 55.300 -0.038 0.000 0.987 182 M CB 1.413 33.828 32.600 -0.308 0.000 1.687 182 M HN 0.295 nan 8.290 nan 0.000 0.445 183 S N 0.273 116.035 115.700 0.103 0.000 2.406 183 S HA -0.038 4.433 4.470 0.003 0.000 0.224 183 S C 0.774 175.425 174.600 0.085 0.000 1.030 183 S CA 0.403 58.664 58.200 0.101 0.000 0.958 183 S CB -0.472 62.800 63.200 0.119 0.000 0.811 183 S HN 0.801 nan 8.310 nan 0.000 0.489 184 H N 2.028 121.131 119.070 0.055 0.000 2.983 184 H HA 0.324 4.881 4.556 0.003 0.000 0.361 184 H C 0.169 175.644 175.328 0.245 0.000 1.145 184 H CA 1.082 57.178 56.048 0.080 0.000 1.404 184 H CB 0.396 30.328 29.762 0.284 0.000 1.356 184 H HN 0.290 nan 8.280 nan 0.000 0.612 185 S N 2.856 118.686 115.700 0.216 0.000 2.499 185 S HA 0.211 4.682 4.470 0.003 0.000 0.275 185 S C -0.985 173.830 174.600 0.359 0.000 1.257 185 S CA -0.515 57.816 58.200 0.218 0.000 1.050 185 S CB -0.245 62.995 63.200 0.066 0.000 0.937 185 S HN 0.753 nan 8.310 nan 0.000 0.490 186 H N 0.474 119.583 119.070 0.066 0.000 2.948 186 H HA 0.712 5.270 4.556 0.003 0.000 0.315 186 H C -1.247 174.029 175.328 -0.087 0.000 1.360 186 H CA -0.903 55.137 56.048 -0.013 0.000 1.125 186 H CB 0.863 30.622 29.762 -0.005 0.000 1.844 186 H HN 0.577 nan 8.280 nan 0.000 0.529 187 S N 0.131 115.771 115.700 -0.100 0.000 2.618 187 S HA 0.547 5.018 4.470 0.003 0.000 0.277 187 S C -1.092 173.342 174.600 -0.278 0.000 1.138 187 S CA -0.985 57.051 58.200 -0.273 0.000 0.844 187 S CB 3.117 66.263 63.200 -0.090 0.000 1.127 187 S HN 0.704 nan 8.310 nan 0.000 0.474 188 Q N 0.265 119.675 119.800 -0.649 0.000 2.387 188 Q HA 0.700 5.042 4.340 0.003 0.000 0.273 188 Q C -1.337 174.191 176.000 -0.787 0.000 1.089 188 Q CA -0.686 54.693 55.803 -0.706 0.000 0.824 188 Q CB 2.440 30.624 28.738 -0.924 0.000 1.367 188 Q HN 0.736 nan 8.270 nan 0.000 0.443 189 M N 2.018 121.431 119.600 -0.311 0.000 2.446 189 M HA 0.577 5.058 4.480 0.003 0.000 0.294 189 M C -1.149 175.172 176.300 0.035 0.000 1.158 189 M CA -0.341 54.862 55.300 -0.161 0.000 0.899 189 M CB 2.887 35.395 32.600 -0.155 0.000 1.687 189 M HN 0.544 nan 8.290 nan 0.000 0.455 190 M N 2.058 121.694 119.600 0.060 0.000 2.324 190 M HA 0.806 5.288 4.480 0.003 0.000 0.288 190 M C -1.775 174.542 176.300 0.029 0.000 1.097 190 M CA -0.477 54.845 55.300 0.036 0.000 0.928 190 M CB 1.991 34.566 32.600 -0.042 0.000 1.648 190 M HN 0.870 nan 8.290 nan 0.000 0.460 191 A N 6.035 128.878 122.820 0.037 0.000 2.276 191 A HA 0.777 5.099 4.320 0.003 0.000 0.316 191 A C -1.281 176.288 177.584 -0.025 0.000 1.229 191 A CA -0.652 51.416 52.037 0.051 0.000 0.851 191 A CB 0.507 19.625 19.000 0.196 0.000 1.165 191 A HN 0.881 nan 8.150 nan 0.000 0.513 192 L N 3.984 125.230 121.223 0.039 0.000 2.325 192 L HA 0.484 4.825 4.340 0.003 0.000 0.278 192 L C -1.633 175.288 176.870 0.084 0.000 1.023 192 L CA -2.003 52.858 54.840 0.035 0.000 0.811 192 L CB 2.310 44.413 42.059 0.073 0.000 1.249 192 L HN 0.526 nan 8.230 nan 0.000 0.431 193 P HA 0.022 nan 4.420 nan 0.000 0.253 193 P C -0.278 177.078 177.300 0.094 0.000 1.260 193 P CA 0.362 63.542 63.100 0.133 0.000 0.800 193 P CB 0.276 32.077 31.700 0.167 0.000 1.162 194 V N -4.739 115.221 119.914 0.077 0.000 3.181 194 V HA 0.562 4.684 4.120 0.003 0.000 0.308 194 V C -0.652 175.471 176.094 0.048 0.000 1.214 194 V CA -1.290 61.042 62.300 0.053 0.000 1.053 194 V CB 2.099 33.937 31.823 0.026 0.000 1.069 194 V HN -0.355 nan 8.190 nan 0.000 0.441 195 V N 3.494 123.418 119.914 0.017 0.000 2.370 195 V HA 0.495 4.617 4.120 0.003 0.000 0.279 195 V C -1.704 174.334 176.094 -0.093 0.000 1.029 195 V CA -1.037 61.240 62.300 -0.038 0.000 0.870 195 V CB 1.201 33.020 31.823 -0.006 0.000 0.984 195 V HN 1.022 nan 8.190 nan 0.000 0.451 196 P HA 0.321 nan 4.420 nan 0.000 0.274 196 P C -2.378 174.851 177.300 -0.119 0.000 1.256 196 P CA -1.567 61.444 63.100 -0.147 0.000 0.795 196 P CB 0.689 32.274 31.700 -0.193 0.000 1.038 197 P HA -0.200 nan 4.420 nan 0.000 0.213 197 P C 1.725 179.002 177.300 -0.037 0.000 1.170 197 P CA 2.600 65.677 63.100 -0.039 0.000 0.902 197 P CB -0.752 30.936 31.700 -0.019 0.000 0.789 198 T N -3.124 111.403 114.554 -0.044 0.000 2.849 198 T HA -0.122 4.230 4.350 0.003 0.000 0.270 198 T C 1.750 176.418 174.700 -0.053 0.000 1.066 198 T CA 1.446 63.523 62.100 -0.039 0.000 1.130 198 T CB -1.446 67.397 68.868 -0.042 0.000 0.864 198 T HN -0.123 nan 8.240 nan 0.000 0.481 199 V N 2.444 122.298 119.914 -0.100 0.000 2.273 199 V HA -0.103 4.019 4.120 0.003 0.000 0.242 199 V C 3.180 179.263 176.094 -0.019 0.000 1.035 199 V CA 1.839 64.081 62.300 -0.096 0.000 1.013 199 V CB -0.892 30.755 31.823 -0.292 0.000 0.652 199 V HN 0.750 nan 8.190 nan 0.000 0.452 200 S N -0.146 115.536 115.700 -0.030 0.000 2.419 200 S HA -0.175 4.296 4.470 0.003 0.000 0.233 200 S C 1.996 176.615 174.600 0.031 0.000 1.016 200 S CA 1.696 59.906 58.200 0.016 0.000 0.974 200 S CB -0.488 62.715 63.200 0.006 0.000 0.786 200 S HN 0.473 nan 8.310 nan 0.000 0.492 201 S N 1.757 117.464 115.700 0.013 0.000 2.387 201 S HA 0.023 4.494 4.470 0.003 0.000 0.226 201 S C 1.930 176.555 174.600 0.041 0.000 1.026 201 S CA 1.075 59.288 58.200 0.022 0.000 0.972 201 S CB -0.342 62.865 63.200 0.012 0.000 0.814 201 S HN 0.702 nan 8.310 nan 0.000 0.477 202 R N 1.032 121.559 120.500 0.045 0.000 2.073 202 R HA 0.062 4.404 4.340 0.003 0.000 0.229 202 R C 2.041 178.425 176.300 0.140 0.000 1.120 202 R CA 0.980 57.127 56.100 0.078 0.000 0.967 202 R CB -0.323 30.018 30.300 0.069 0.000 0.862 202 R HN 0.321 nan 8.270 nan 0.000 0.436 203 L N 0.628 121.943 121.223 0.154 0.000 2.056 203 L HA -0.143 4.199 4.340 0.003 0.000 0.207 203 L C 1.901 178.888 176.870 0.195 0.000 1.078 203 L CA 1.180 56.169 54.840 0.248 0.000 0.749 203 L CB -0.440 41.741 42.059 0.203 0.000 0.901 203 L HN 0.171 nan 8.230 nan 0.000 0.433 204 D N 0.036 120.501 120.400 0.109 0.000 2.218 204 D HA -0.111 4.531 4.640 0.003 0.000 0.204 204 D C 2.042 178.365 176.300 0.039 0.000 0.976 204 D CA 1.351 55.388 54.000 0.061 0.000 0.853 204 D CB -0.100 40.726 40.800 0.044 0.000 0.939 204 D HN 0.354 nan 8.370 nan 0.000 0.481 205 G N 0.115 108.950 108.800 0.059 0.000 2.439 205 G HA2 -0.168 3.793 3.960 0.003 0.000 0.212 205 G HA3 -0.168 3.793 3.960 0.003 0.000 0.212 205 G C 1.653 176.602 174.900 0.081 0.000 1.199 205 G CA 1.301 46.436 45.100 0.058 0.000 0.807 205 G HN 0.352 nan 8.290 nan 0.000 0.537 206 T N -0.370 114.258 114.554 0.122 0.000 2.897 206 T HA -0.097 4.255 4.350 0.003 0.000 0.271 206 T C 2.057 176.763 174.700 0.010 0.000 1.084 206 T CA 1.771 63.979 62.100 0.180 0.000 1.123 206 T CB -0.116 68.945 68.868 0.323 0.000 0.865 206 T HN 0.427 nan 8.240 nan 0.000 0.496 207 K N 1.091 121.284 120.400 -0.345 0.000 2.031 207 K HA -0.118 4.203 4.320 0.003 0.000 0.205 207 K C 1.651 178.113 176.600 -0.229 0.000 1.049 207 K CA 1.503 57.274 56.287 -0.860 0.000 0.939 207 K CB -0.194 31.842 32.500 -0.773 0.000 0.717 207 K HN 0.149 nan 8.250 nan 0.000 0.438 208 D N -0.188 120.161 120.400 -0.085 0.000 2.178 208 D HA -0.158 4.484 4.640 0.003 0.000 0.201 208 D C 1.568 177.880 176.300 0.021 0.000 0.980 208 D CA 0.890 54.879 54.000 -0.018 0.000 0.842 208 D CB -0.137 40.664 40.800 0.003 0.000 0.948 208 D HN 0.299 nan 8.370 nan 0.000 0.472 209 Y N -0.398 119.884 120.300 -0.030 0.000 2.286 209 Y HA -0.076 4.475 4.550 0.002 0.000 0.293 209 Y C 1.979 177.881 175.900 0.003 0.000 1.124 209 Y CA 0.797 58.889 58.100 -0.012 0.000 1.178 209 Y CB -0.241 38.225 38.460 0.010 0.000 1.010 209 Y HN -0.097 nan 8.280 nan 0.000 0.536 210 F N 0.949 120.943 119.950 0.074 0.000 2.128 210 F HA -0.104 4.425 4.527 0.002 0.000 0.295 210 F C 2.134 177.901 175.800 -0.055 0.000 1.100 210 F CA 1.961 59.981 58.000 0.034 0.000 1.260 210 F CB -0.385 38.631 39.000 0.026 0.000 1.009 210 F HN 0.017 nan 8.300 nan 0.000 0.476 211 E N -0.155 120.086 120.200 0.069 0.000 2.086 211 E HA -0.299 4.052 4.350 0.003 0.000 0.200 211 E C 2.017 178.525 176.600 -0.154 0.000 1.012 211 E CA 1.855 58.250 56.400 -0.009 0.000 0.812 211 E CB -0.169 29.533 29.700 0.004 0.000 0.743 211 E HN 0.373 nan 8.360 nan 0.000 0.453 212 E N -0.503 119.582 120.200 -0.191 0.000 2.014 212 E HA -0.097 4.254 4.350 0.003 0.000 0.190 212 E C 2.247 178.669 176.600 -0.296 0.000 0.980 212 E CA 1.839 58.104 56.400 -0.225 0.000 0.807 212 E CB -0.299 29.260 29.700 -0.236 0.000 0.770 212 E HN 0.326 nan 8.360 nan 0.000 0.451 213 T N -2.956 111.357 114.554 -0.402 0.000 2.962 213 T HA 0.054 4.406 4.350 0.003 0.000 0.270 213 T C 1.655 176.148 174.700 -0.346 0.000 1.088 213 T CA 1.272 63.141 62.100 -0.384 0.000 1.127 213 T CB -0.220 68.338 68.868 -0.517 0.000 0.883 213 T HN 0.365 nan 8.240 nan 0.000 0.493 214 G N 1.168 109.648 108.800 -0.534 0.000 2.205 214 G HA2 -0.239 3.723 3.960 0.003 0.000 0.261 214 G HA3 -0.239 3.723 3.960 0.003 0.000 0.261 214 G C 0.023 174.441 174.900 -0.803 0.000 0.980 214 G CA 0.401 45.047 45.100 -0.756 0.000 0.632 214 G HN 0.717 nan 8.290 nan 0.000 0.533 215 K N -0.453 119.739 120.400 -0.347 0.000 2.208 215 K HA 0.580 4.902 4.320 0.003 0.000 0.247 215 K C -0.011 176.869 176.600 0.466 0.000 0.953 215 K CA -0.446 55.886 56.287 0.076 0.000 0.837 215 K CB 2.256 34.817 32.500 0.101 0.000 1.131 215 K HN 0.301 nan 8.250 nan 0.000 0.431 216 C N 2.228 121.808 119.300 0.468 0.000 2.482 216 C HA 0.095 4.556 4.460 0.003 0.000 0.378 216 C C 2.102 177.236 174.990 0.240 0.000 1.284 216 C CA -0.562 58.716 59.018 0.433 0.000 1.826 216 C CB -1.421 26.509 27.740 0.318 0.000 2.473 216 C HN 0.965 nan 8.230 nan 0.000 0.562 217 C N 4.061 123.439 119.300 0.129 0.000 2.375 217 C HA -0.198 4.263 4.460 0.003 0.000 0.274 217 C C 2.590 177.522 174.990 -0.096 0.000 1.190 217 C CA 1.454 60.379 59.018 -0.154 0.000 1.775 217 C CB -1.320 26.259 27.740 -0.267 0.000 2.067 217 C HN 0.934 nan 8.230 nan 0.000 0.463 218 L N 0.818 121.995 121.223 -0.077 0.000 2.291 218 L HA -0.123 4.218 4.340 0.003 0.000 0.214 218 L C 2.684 179.431 176.870 -0.205 0.000 1.120 218 L CA 1.482 56.152 54.840 -0.284 0.000 0.799 218 L CB -0.665 40.913 42.059 -0.801 0.000 0.925 218 L HN 0.693 nan 8.230 nan 0.000 0.446 219 C N -1.466 117.867 119.300 0.055 0.000 2.432 219 C HA -0.093 4.368 4.460 0.003 0.000 0.280 219 C C 1.910 176.919 174.990 0.031 0.000 1.353 219 C CA 0.003 59.106 59.018 0.141 0.000 1.766 219 C CB -0.989 26.864 27.740 0.188 0.000 1.924 219 C HN 0.446 nan 8.230 nan 0.000 0.509 220 E N 1.132 121.319 120.200 -0.022 0.000 2.463 220 E HA 0.212 4.563 4.350 0.003 0.000 0.191 220 E C 2.212 178.735 176.600 -0.128 0.000 1.083 220 E CA 0.381 56.735 56.400 -0.076 0.000 0.872 220 E CB 0.080 29.717 29.700 -0.106 0.000 0.966 220 E HN 0.798 nan 8.360 nan 0.000 0.491 221 A N 1.853 124.628 122.820 -0.075 0.000 1.903 221 A HA -0.294 4.027 4.320 0.003 0.000 0.219 221 A C 1.953 179.499 177.584 -0.063 0.000 1.191 221 A CA 1.612 53.645 52.037 -0.006 0.000 0.638 221 A CB -0.245 18.775 19.000 0.033 0.000 0.823 221 A HN 0.123 nan 8.150 nan 0.000 0.451 222 K N 0.027 120.390 120.400 -0.062 0.000 2.283 222 K HA -0.074 4.248 4.320 0.003 0.000 0.202 222 K C 2.038 178.559 176.600 -0.131 0.000 1.048 222 K CA 1.383 57.627 56.287 -0.072 0.000 0.948 222 K CB -0.112 32.363 32.500 -0.041 0.000 0.742 222 K HN 0.685 nan 8.250 nan 0.000 0.458 223 S N -0.197 115.406 115.700 -0.162 0.000 2.517 223 S HA 0.145 4.617 4.470 0.003 0.000 0.214 223 S C 1.454 175.859 174.600 -0.324 0.000 0.991 223 S CA -0.014 58.066 58.200 -0.200 0.000 0.906 223 S CB 0.342 63.453 63.200 -0.148 0.000 0.789 223 S HN 0.037 nan 8.310 nan 0.000 0.513 224 K N 0.305 120.444 120.400 -0.435 0.000 2.391 224 K HA 0.316 4.637 4.320 0.003 0.000 0.197 224 K C -0.157 175.884 176.600 -0.931 0.000 1.087 224 K CA 0.218 56.094 56.287 -0.685 0.000 1.012 224 K CB 0.308 32.369 32.500 -0.733 0.000 0.925 224 K HN 0.492 nan 8.250 nan 0.000 0.547 225 H N -0.598 118.218 119.070 -0.424 0.000 2.771 225 H HA 0.326 4.883 4.556 0.002 0.000 0.367 225 H C -0.572 174.434 175.328 -0.537 0.000 1.172 225 H CA -0.921 54.850 56.048 -0.462 0.000 1.186 225 H CB 0.818 30.404 29.762 -0.292 0.000 1.790 225 H HN -0.217 nan 8.280 nan 0.000 0.556 226 F N 0.764 120.741 119.950 0.045 0.000 2.424 226 F HA 0.154 4.683 4.527 0.002 0.000 0.356 226 F C 0.643 176.439 175.800 -0.008 0.000 1.110 226 F CA -0.551 57.446 58.000 -0.006 0.000 1.161 226 F CB 0.573 39.552 39.000 -0.036 0.000 1.115 226 F HN 0.031 nan 8.300 nan 0.000 0.507 227 V N 5.822 125.806 119.914 0.117 0.000 2.555 227 V HA 0.073 4.195 4.120 0.003 0.000 0.286 227 V C 0.981 177.124 176.094 0.083 0.000 1.044 227 V CA 0.248 62.595 62.300 0.078 0.000 1.026 227 V CB 0.798 32.647 31.823 0.044 0.000 0.981 227 V HN 0.784 nan 8.190 nan 0.000 0.480 228 I N 1.816 122.429 120.570 0.071 0.000 3.098 228 I HA 0.252 4.424 4.170 0.003 0.000 0.241 228 I C 0.362 176.515 176.117 0.059 0.000 1.081 228 I CA 0.609 61.948 61.300 0.065 0.000 1.487 228 I CB 0.391 38.433 38.000 0.069 0.000 1.366 228 I HN 0.572 nan 8.210 nan 0.000 0.463 229 D N 0.146 120.584 120.400 0.063 0.000 2.583 229 D HA 0.356 4.997 4.640 0.003 0.000 0.248 229 D C -1.225 175.115 176.300 0.066 0.000 1.209 229 D CA -0.325 53.710 54.000 0.058 0.000 0.848 229 D CB 3.171 44.006 40.800 0.058 0.000 1.431 229 D HN 0.058 nan 8.370 nan 0.000 0.436 230 E N 0.364 120.599 120.200 0.059 0.000 2.331 230 E HA 0.479 4.831 4.350 0.003 0.000 0.275 230 E C -1.041 175.597 176.600 0.063 0.000 0.895 230 E CA -0.494 55.945 56.400 0.064 0.000 0.753 230 E CB 1.746 31.470 29.700 0.039 0.000 1.216 230 E HN 0.456 nan 8.360 nan 0.000 0.434 231 S N 1.756 117.510 115.700 0.090 0.000 2.753 231 S HA 0.374 4.845 4.470 0.003 0.000 0.302 231 S C 0.751 175.356 174.600 0.007 0.000 1.104 231 S CA -0.349 57.902 58.200 0.085 0.000 0.968 231 S CB 1.262 64.566 63.200 0.173 0.000 1.278 231 S HN 0.401 nan 8.310 nan 0.000 0.549 232 S N 0.499 116.164 115.700 -0.057 0.000 2.406 232 S HA 0.010 4.482 4.470 0.003 0.000 0.228 232 S C 0.841 175.076 174.600 -0.609 0.000 1.020 232 S CA 0.798 58.798 58.200 -0.333 0.000 0.965 232 S CB -0.498 62.436 63.200 -0.442 0.000 0.798 232 S HN 0.743 nan 8.310 nan 0.000 0.488 233 H N -1.452 117.629 119.070 0.018 0.000 2.923 233 H HA 0.429 4.987 4.556 0.003 0.000 0.268 233 H C -0.836 174.046 175.328 -0.743 0.000 1.148 233 H CA -0.076 55.796 56.048 -0.293 0.000 1.146 233 H CB 0.375 29.950 29.762 -0.311 0.000 1.607 233 H HN 0.271 nan 8.280 nan 0.000 0.566 234 F N -0.138 119.861 119.950 0.083 0.000 2.645 234 F HA 0.446 4.974 4.527 0.002 0.000 0.310 234 F C -0.523 175.299 175.800 0.037 0.000 1.102 234 F CA -1.164 56.872 58.000 0.060 0.000 0.952 234 F CB 2.425 41.476 39.000 0.084 0.000 1.326 234 F HN -0.266 nan 8.300 nan 0.000 0.456 235 V N 1.314 121.360 119.914 0.221 0.000 2.925 235 V HA 0.802 4.924 4.120 0.003 0.000 0.311 235 V C -1.161 175.017 176.094 0.141 0.000 1.104 235 V CA -0.451 61.929 62.300 0.135 0.000 0.954 235 V CB 2.272 34.139 31.823 0.073 0.000 1.022 235 V HN 0.883 nan 8.190 nan 0.000 0.427 236 S N 5.304 121.073 115.700 0.115 0.000 2.549 236 S HA 0.934 5.406 4.470 0.003 0.000 0.297 236 S C -0.588 174.061 174.600 0.082 0.000 1.115 236 S CA -0.101 58.167 58.200 0.113 0.000 1.059 236 S CB 1.562 64.827 63.200 0.109 0.000 1.046 236 S HN 2.014 nan 8.310 nan 0.000 0.506 237 V N -1.722 118.231 119.914 0.064 0.000 3.147 237 V HA 0.954 5.075 4.120 0.003 0.000 0.306 237 V C -0.405 175.660 176.094 -0.048 0.000 1.209 237 V CA -1.096 61.214 62.300 0.017 0.000 1.023 237 V CB 1.168 32.976 31.823 -0.026 0.000 1.059 237 V HN 1.422 nan 8.190 nan 0.000 0.435 238 A N 3.330 126.143 122.820 -0.011 0.000 2.289 238 A HA 0.895 5.217 4.320 0.003 0.000 0.298 238 A C -2.619 174.888 177.584 -0.128 0.000 1.208 238 A CA -1.760 50.235 52.037 -0.070 0.000 0.845 238 A CB 0.242 19.229 19.000 -0.021 0.000 1.125 238 A HN 0.782 nan 8.150 nan 0.000 0.517 239 P HA 0.114 nan 4.420 nan 0.000 0.271 239 P C 0.668 177.909 177.300 -0.098 0.000 1.216 239 P CA -0.352 62.352 63.100 -0.659 0.000 0.771 239 P CB 0.338 31.135 31.700 -1.505 0.000 0.864 240 F N 3.941 123.937 119.950 0.077 0.000 2.087 240 F HA -0.221 4.308 4.527 0.003 0.000 0.299 240 F C 1.124 176.879 175.800 -0.075 0.000 1.100 240 F CA 2.240 60.259 58.000 0.032 0.000 1.226 240 F CB -0.330 38.618 39.000 -0.087 0.000 0.983 240 F HN 0.349 nan 8.300 nan 0.000 0.479 241 A N -0.015 122.788 122.820 -0.029 0.000 3.201 241 A HA 0.721 5.042 4.320 0.003 0.000 0.312 241 A C 0.245 178.001 177.584 0.287 0.000 1.011 241 A CA -0.068 52.065 52.037 0.160 0.000 0.987 241 A CB -1.192 17.961 19.000 0.255 0.000 1.060 241 A HN 0.483 nan 8.150 nan 0.000 0.505 242 A N 0.286 123.265 122.820 0.265 0.000 2.531 242 A HA 0.405 4.727 4.320 0.003 0.000 0.236 242 A C 1.413 179.007 177.584 0.017 0.000 1.062 242 A CA 0.833 52.918 52.037 0.080 0.000 0.760 242 A CB -0.052 18.970 19.000 0.035 0.000 0.995 242 A HN 0.613 nan 8.150 nan 0.000 0.501 243 T N 1.350 115.839 114.554 -0.108 0.000 2.668 243 T HA 0.003 4.354 4.350 0.003 0.000 0.262 243 T C 0.122 174.469 174.700 -0.587 0.000 1.045 243 T CA 1.611 63.409 62.100 -0.504 0.000 1.152 243 T CB -0.365 67.855 68.868 -1.080 0.000 0.864 243 T HN 0.573 nan 8.240 nan 0.000 0.419 244 Y N 1.553 121.826 120.300 -0.044 0.000 2.420 244 Y HA 0.423 4.975 4.550 0.003 0.000 0.334 244 Y C -2.424 173.487 175.900 0.018 0.000 1.094 244 Y CA -3.418 54.680 58.100 -0.005 0.000 1.126 244 Y CB 0.697 39.177 38.460 0.034 0.000 1.217 244 Y HN -0.042 nan 8.280 nan 0.000 0.462 245 P HA 0.056 nan 4.420 nan 0.000 0.271 245 P C -0.388 177.044 177.300 0.221 0.000 1.220 245 P CA 0.346 63.462 63.100 0.025 0.000 0.768 245 P CB 0.304 31.928 31.700 -0.127 0.000 0.848 246 F N -1.728 118.201 119.950 -0.034 0.000 2.746 246 F HA -0.194 4.334 4.527 0.002 0.000 0.315 246 F C 0.929 176.772 175.800 0.072 0.000 0.666 246 F CA 0.803 58.808 58.000 0.009 0.000 1.381 246 F CB -1.556 37.454 39.000 0.017 0.000 1.739 246 F HN 0.337 nan 8.300 nan 0.000 0.322 247 E N 1.659 121.987 120.200 0.213 0.000 2.398 247 E HA 0.483 4.835 4.350 0.003 0.000 0.263 247 E C -0.058 176.654 176.600 0.188 0.000 1.046 247 E CA 0.004 56.556 56.400 0.252 0.000 0.908 247 E CB 0.623 30.496 29.700 0.289 0.000 0.963 247 E HN 0.370 nan 8.360 nan 0.000 0.431 248 I N 3.396 124.143 120.570 0.295 0.000 2.730 248 I HA 0.286 4.458 4.170 0.003 0.000 0.298 248 I C -1.285 175.173 176.117 0.567 0.000 1.089 248 I CA -0.942 60.525 61.300 0.278 0.000 1.041 248 I CB 1.546 39.676 38.000 0.217 0.000 1.235 248 I HN 0.574 nan 8.210 nan 0.000 0.423 249 W N 6.180 127.545 121.300 0.109 0.000 2.463 249 W HA 0.505 5.165 4.660 0.002 0.000 0.316 249 W C -0.447 176.140 176.519 0.114 0.000 1.004 249 W CA -0.977 56.465 57.345 0.161 0.000 1.309 249 W CB 0.915 30.304 29.460 -0.119 0.000 1.288 249 W HN 0.128 nan 8.180 nan 0.000 0.423 250 I N 5.378 126.167 120.570 0.364 0.000 2.396 250 I HA 0.225 4.396 4.170 0.003 0.000 0.289 250 I C 0.084 176.359 176.117 0.264 0.000 1.056 250 I CA -0.292 61.154 61.300 0.245 0.000 1.365 250 I CB 0.503 38.590 38.000 0.145 0.000 1.407 250 I HN 0.147 nan 8.210 nan 0.000 0.509 251 I N 8.823 129.520 120.570 0.212 0.000 2.406 251 I HA 0.341 4.512 4.170 0.003 0.000 0.290 251 I C -2.378 173.802 176.117 0.106 0.000 0.999 251 I CA -2.284 59.078 61.300 0.102 0.000 1.124 251 I CB 1.919 39.909 38.000 -0.016 0.000 1.289 251 I HN 0.239 nan 8.210 nan 0.000 0.441 252 P HA 0.096 nan 4.420 nan 0.000 0.268 252 P C -0.041 177.238 177.300 -0.036 0.000 1.204 252 P CA -0.089 62.858 63.100 -0.255 0.000 0.768 252 P CB 0.700 32.143 31.700 -0.429 0.000 0.842 253 K N 0.963 121.273 120.400 -0.149 0.000 2.116 253 K HA -0.038 4.284 4.320 0.003 0.000 0.203 253 K C 0.774 177.383 176.600 0.015 0.000 1.052 253 K CA 0.759 57.029 56.287 -0.028 0.000 0.952 253 K CB -0.063 32.402 32.500 -0.058 0.000 0.729 253 K HN 0.549 nan 8.250 nan 0.000 0.446 254 D N 0.260 120.617 120.400 -0.072 0.000 2.358 254 D HA -0.033 4.608 4.640 0.003 0.000 0.244 254 D C -0.802 175.416 176.300 -0.137 0.000 1.163 254 D CA -0.129 53.839 54.000 -0.054 0.000 0.945 254 D CB 0.674 41.427 40.800 -0.079 0.000 1.152 254 D HN 0.002 nan 8.370 nan 0.000 0.451 255 H N 0.275 119.213 119.070 -0.220 0.000 2.652 255 H HA 0.481 5.038 4.556 0.003 0.000 0.298 255 H C -1.151 173.941 175.328 -0.394 0.000 1.076 255 H CA -0.101 55.680 56.048 -0.445 0.000 1.360 255 H CB 0.238 29.905 29.762 -0.159 0.000 1.421 255 H HN 0.024 nan 8.280 nan 0.000 0.464 256 S N 3.358 118.490 115.700 -0.946 0.000 2.736 256 S HA 0.133 4.605 4.470 0.003 0.000 0.285 256 S C 0.534 174.866 174.600 -0.446 0.000 1.163 256 S CA -0.819 57.103 58.200 -0.463 0.000 1.025 256 S CB 1.741 64.923 63.200 -0.031 0.000 1.030 256 S HN 0.713 nan 8.310 nan 0.000 0.486 257 S N 1.853 117.181 115.700 -0.619 0.000 2.436 257 S HA 0.007 4.479 4.470 0.003 0.000 0.228 257 S C 0.425 174.876 174.600 -0.250 0.000 1.014 257 S CA 0.700 58.605 58.200 -0.492 0.000 0.950 257 S CB -0.111 62.741 63.200 -0.579 0.000 0.784 257 S HN 0.794 nan 8.310 nan 0.000 0.504 258 H N -0.725 118.346 119.070 0.002 0.000 2.547 258 H HA 0.287 4.845 4.556 0.003 0.000 0.342 258 H C 0.522 175.608 175.328 -0.402 0.000 1.048 258 H CA -1.054 54.944 56.048 -0.083 0.000 1.204 258 H CB 0.686 30.399 29.762 -0.082 0.000 1.493 258 H HN 0.100 nan 8.280 nan 0.000 0.511 259 F N 4.585 124.175 119.950 -0.600 0.000 2.091 259 F HA -0.318 4.211 4.527 0.003 0.000 0.299 259 F C 2.666 178.075 175.800 -0.651 0.000 1.103 259 F CA 2.143 59.366 58.000 -1.295 0.000 1.228 259 F CB -0.254 38.204 39.000 -0.903 0.000 0.984 259 F HN 0.745 nan 8.300 nan 0.000 0.477 260 H N -0.945 117.813 119.070 -0.520 0.000 2.550 260 H HA -0.208 4.349 4.556 0.003 0.000 0.292 260 H C 0.469 175.627 175.328 -0.283 0.000 1.072 260 H CA 1.807 57.614 56.048 -0.401 0.000 1.217 260 H CB -2.095 27.612 29.762 -0.091 0.000 1.355 260 H HN 0.609 nan 8.280 nan 0.000 0.586 261 H N 0.084 118.663 119.070 -0.818 0.000 2.813 261 H HA 0.171 4.728 4.556 0.003 0.000 0.312 261 H C -0.136 174.963 175.328 -0.382 0.000 1.228 261 H CA -0.638 55.093 56.048 -0.528 0.000 1.154 261 H CB 0.002 29.532 29.762 -0.386 0.000 1.418 261 H HN 0.084 nan 8.280 nan 0.000 0.525 262 L N 2.601 123.583 121.223 -0.401 0.000 2.290 262 L HA 0.150 4.492 4.340 0.003 0.000 0.284 262 L C 0.191 176.981 176.870 -0.132 0.000 1.078 262 L CA -0.314 54.360 54.840 -0.278 0.000 0.815 262 L CB 0.609 42.368 42.059 -0.499 0.000 1.162 262 L HN 0.390 nan 8.230 nan 0.000 0.435 263 D N 1.298 121.660 120.400 -0.062 0.000 2.564 263 D HA 0.240 4.881 4.640 0.003 0.000 0.273 263 D C 0.161 176.451 176.300 -0.017 0.000 1.192 263 D CA -0.433 53.534 54.000 -0.055 0.000 1.080 263 D CB 0.682 41.438 40.800 -0.074 0.000 1.160 263 D HN 0.459 nan 8.370 nan 0.000 0.607 264 D N -0.876 119.518 120.400 -0.011 0.000 2.149 264 D HA -0.085 4.556 4.640 0.003 0.000 0.201 264 D C 2.129 178.448 176.300 0.032 0.000 0.972 264 D CA 0.633 54.640 54.000 0.012 0.000 0.835 264 D CB -0.171 40.635 40.800 0.010 0.000 0.966 264 D HN 0.201 nan 8.370 nan 0.000 0.476 265 V N 1.144 121.071 119.914 0.022 0.000 2.307 265 V HA -0.203 3.918 4.120 0.003 0.000 0.245 265 V C 2.324 178.485 176.094 0.111 0.000 1.045 265 V CA 1.505 63.839 62.300 0.057 0.000 1.024 265 V CB -0.237 31.605 31.823 0.031 0.000 0.651 265 V HN 0.154 nan 8.190 nan 0.000 0.449 266 K N 0.161 120.594 120.400 0.056 0.000 2.097 266 K HA -0.135 4.187 4.320 0.003 0.000 0.206 266 K C 2.247 179.021 176.600 0.290 0.000 1.049 266 K CA 1.443 57.877 56.287 0.244 0.000 0.933 266 K CB -0.406 32.213 32.500 0.199 0.000 0.717 266 K HN 0.473 nan 8.250 nan 0.000 0.442 267 A N 0.960 123.868 122.820 0.148 0.000 1.972 267 A HA -0.110 4.211 4.320 0.003 0.000 0.219 267 A C 2.308 179.937 177.584 0.075 0.000 1.169 267 A CA 1.328 53.423 52.037 0.097 0.000 0.635 267 A CB -0.410 18.622 19.000 0.052 0.000 0.810 267 A HN 0.076 nan 8.150 nan 0.000 0.446 268 V N -0.075 119.893 119.914 0.090 0.000 2.407 268 V HA -0.167 3.955 4.120 0.003 0.000 0.245 268 V C 2.207 178.360 176.094 0.098 0.000 1.041 268 V CA 2.091 64.437 62.300 0.077 0.000 1.040 268 V CB -0.616 31.250 31.823 0.073 0.000 0.671 268 V HN 0.695 nan 8.190 nan 0.000 0.455 269 D N 0.401 120.903 120.400 0.171 0.000 2.095 269 D HA -0.228 4.413 4.640 0.003 0.000 0.192 269 D C 2.053 178.436 176.300 0.138 0.000 0.990 269 D CA 1.897 56.028 54.000 0.219 0.000 0.836 269 D CB -0.280 40.772 40.800 0.419 0.000 0.979 269 D HN 0.208 nan 8.370 nan 0.000 0.447 270 L N 0.269 121.527 121.223 0.058 0.000 2.103 270 L HA -0.086 4.255 4.340 0.003 0.000 0.215 270 L C 2.144 178.928 176.870 -0.142 0.000 1.080 270 L CA 2.619 57.260 54.840 -0.332 0.000 0.764 270 L CB -1.120 40.446 42.059 -0.821 0.000 0.890 270 L HN 0.216 nan 8.230 nan 0.000 0.435 271 G N -1.093 107.677 108.800 -0.050 0.000 2.421 271 G HA2 -0.213 3.748 3.960 0.003 0.000 0.216 271 G HA3 -0.213 3.748 3.960 0.003 0.000 0.216 271 G C 1.514 176.410 174.900 -0.006 0.000 1.171 271 G CA 0.594 45.679 45.100 -0.024 0.000 0.775 271 G HN 0.629 nan 8.290 nan 0.000 0.543 272 G N 0.594 109.406 108.800 0.019 0.000 2.422 272 G HA2 -0.134 3.828 3.960 0.003 0.000 0.218 272 G HA3 -0.134 3.828 3.960 0.003 0.000 0.218 272 G C 1.737 176.652 174.900 0.025 0.000 1.146 272 G CA 1.052 46.170 45.100 0.029 0.000 0.769 272 G HN 0.401 nan 8.290 nan 0.000 0.547 273 L N -0.001 121.235 121.223 0.023 0.000 2.109 273 L HA 0.200 4.541 4.340 0.003 0.000 0.207 273 L C 2.441 179.313 176.870 0.004 0.000 1.086 273 L CA 1.208 56.064 54.840 0.028 0.000 0.760 273 L CB -0.422 41.669 42.059 0.053 0.000 0.910 273 L HN 0.195 nan 8.230 nan 0.000 0.437 274 L N -0.274 120.929 121.223 -0.033 0.000 2.093 274 L HA -0.169 4.172 4.340 0.003 0.000 0.208 274 L C 2.477 179.337 176.870 -0.017 0.000 1.085 274 L CA 1.878 56.691 54.840 -0.045 0.000 0.755 274 L CB -0.842 41.155 42.059 -0.104 0.000 0.904 274 L HN 0.350 nan 8.230 nan 0.000 0.435 275 K N -0.889 119.509 120.400 -0.004 0.000 2.097 275 K HA -0.191 4.131 4.320 0.003 0.000 0.205 275 K C 2.115 178.717 176.600 0.003 0.000 1.050 275 K CA 1.601 57.892 56.287 0.007 0.000 0.938 275 K CB -0.224 32.284 32.500 0.015 0.000 0.718 275 K HN 0.335 nan 8.250 nan 0.000 0.442 276 L N 0.920 122.150 121.223 0.010 0.000 2.093 276 L HA -0.102 4.239 4.340 0.003 0.000 0.208 276 L C 2.072 178.950 176.870 0.012 0.000 1.085 276 L CA 1.491 56.340 54.840 0.016 0.000 0.755 276 L CB -0.275 41.801 42.059 0.028 0.000 0.904 276 L HN 0.232 nan 8.230 nan 0.000 0.435 277 M N -1.184 118.424 119.600 0.012 0.000 2.200 277 M HA -0.102 4.380 4.480 0.003 0.000 0.265 277 M C 2.253 178.536 176.300 -0.027 0.000 1.066 277 M CA 1.490 56.800 55.300 0.017 0.000 1.127 277 M CB -1.034 31.588 32.600 0.037 0.000 1.379 277 M HN 0.266 nan 8.290 nan 0.000 0.420 278 L N -0.702 120.482 121.223 -0.065 0.000 2.217 278 L HA -0.168 4.173 4.340 0.003 0.000 0.211 278 L C 2.425 179.214 176.870 -0.136 0.000 1.107 278 L CA 0.791 55.527 54.840 -0.174 0.000 0.783 278 L CB -0.433 41.512 42.059 -0.191 0.000 0.919 278 L HN 0.383 nan 8.230 nan 0.000 0.442 279 Q N -0.168 119.596 119.800 -0.060 0.000 2.137 279 Q HA -0.128 4.213 4.340 0.003 0.000 0.198 279 Q C 2.092 178.078 176.000 -0.022 0.000 0.960 279 Q CA 0.925 56.707 55.803 -0.034 0.000 0.847 279 Q CB 0.122 28.854 28.738 -0.010 0.000 0.915 279 Q HN 0.411 nan 8.270 nan 0.000 0.448 280 K N 0.534 120.930 120.400 -0.007 0.000 2.097 280 K HA -0.065 4.256 4.320 0.003 0.000 0.205 280 K C 1.997 178.601 176.600 0.008 0.000 1.050 280 K CA 0.838 57.135 56.287 0.017 0.000 0.938 280 K CB 0.032 32.558 32.500 0.043 0.000 0.718 280 K HN 0.176 nan 8.250 nan 0.000 0.442 281 I N 0.952 121.511 120.570 -0.018 0.000 2.163 281 I HA -0.276 3.896 4.170 0.003 0.000 0.240 281 I C 2.504 178.576 176.117 -0.074 0.000 1.081 281 I CA 1.112 62.386 61.300 -0.044 0.000 1.353 281 I CB -0.367 37.586 38.000 -0.079 0.000 1.054 281 I HN 0.129 nan 8.210 nan 0.000 0.407 282 A N 0.660 123.431 122.820 -0.082 0.000 1.908 282 A HA -0.297 4.025 4.320 0.003 0.000 0.218 282 A C 2.361 179.927 177.584 -0.031 0.000 1.181 282 A CA 2.226 54.232 52.037 -0.052 0.000 0.627 282 A CB -0.574 18.401 19.000 -0.043 0.000 0.818 282 A HN 0.391 nan 8.150 nan 0.000 0.445 283 K N -1.129 119.257 120.400 -0.023 0.000 1.984 283 K HA -0.209 4.112 4.320 0.003 0.000 0.209 283 K C 2.339 178.928 176.600 -0.018 0.000 1.046 283 K CA 1.681 57.962 56.287 -0.011 0.000 0.934 283 K CB -0.229 32.272 32.500 0.002 0.000 0.717 283 K HN 0.357 nan 8.250 nan 0.000 0.438 284 Q N 0.680 120.467 119.800 -0.020 0.000 2.170 284 Q HA -0.038 4.303 4.340 0.003 0.000 0.203 284 Q C 1.411 177.346 176.000 -0.108 0.000 0.976 284 Q CA 1.521 57.307 55.803 -0.028 0.000 0.858 284 Q CB 0.135 28.885 28.738 0.020 0.000 0.907 284 Q HN 0.449 nan 8.270 nan 0.000 0.433 285 L N -0.283 120.847 121.223 -0.154 0.000 2.728 285 L HA 0.258 4.599 4.340 0.003 0.000 0.238 285 L C -0.273 176.540 176.870 -0.095 0.000 1.143 285 L CA -0.269 54.447 54.840 -0.206 0.000 0.937 285 L CB 0.079 41.950 42.059 -0.313 0.000 1.225 285 L HN 0.141 nan 8.230 nan 0.000 0.507 286 N N 1.875 120.542 118.700 -0.056 0.000 2.753 286 N HA -0.183 4.559 4.740 0.003 0.000 0.252 286 N C -0.828 174.680 175.510 -0.004 0.000 1.071 286 N CA 0.968 54.005 53.050 -0.023 0.000 0.690 286 N CB -1.083 37.393 38.487 -0.019 0.000 0.906 286 N HN 0.435 nan 8.380 nan 0.000 0.552 287 D N -2.733 117.669 120.400 0.002 0.000 2.735 287 D HA -0.143 4.498 4.640 0.003 0.000 0.235 287 D C -1.822 174.522 176.300 0.072 0.000 1.175 287 D CA 0.586 54.610 54.000 0.040 0.000 0.683 287 D CB -0.699 40.126 40.800 0.043 0.000 1.008 287 D HN 0.398 nan 8.370 nan 0.000 0.416 288 P HA 0.232 nan 4.420 nan 0.000 0.272 288 P C -2.552 174.847 177.300 0.166 0.000 1.230 288 P CA -1.046 62.106 63.100 0.087 0.000 0.788 288 P CB 0.226 31.960 31.700 0.056 0.000 0.949 289 P HA 0.125 nan 4.420 nan 0.000 0.269 289 P C -0.992 176.378 177.300 0.116 0.000 1.209 289 P CA 0.604 63.729 63.100 0.042 0.000 0.776 289 P CB -0.080 31.619 31.700 -0.002 0.000 0.876 290 Y N -0.560 119.734 120.300 -0.009 0.000 2.624 290 Y HA 0.682 5.234 4.550 0.002 0.000 0.334 290 Y C -1.399 174.490 175.900 -0.018 0.000 1.155 290 Y CA -1.204 56.898 58.100 0.003 0.000 1.046 290 Y CB 1.121 39.602 38.460 0.036 0.000 1.316 290 Y HN 0.233 nan 8.280 nan 0.000 0.457 291 N N 0.421 119.133 118.700 0.021 0.000 2.455 291 N HA 0.582 5.323 4.740 0.003 0.000 0.278 291 N C -1.978 173.639 175.510 0.178 0.000 1.291 291 N CA -0.910 52.088 53.050 -0.086 0.000 0.780 291 N CB 1.943 40.394 38.487 -0.060 0.000 1.520 291 N HN 0.740 nan 8.380 nan 0.000 0.486 292 Y N -1.202 119.169 120.300 0.118 0.000 2.545 292 Y HA 0.885 5.436 4.550 0.002 0.000 0.348 292 Y C -1.605 174.310 175.900 0.026 0.000 1.002 292 Y CA -1.385 56.781 58.100 0.110 0.000 1.039 292 Y CB 1.171 39.717 38.460 0.142 0.000 1.271 292 Y HN 0.297 nan 8.280 nan 0.000 0.467 293 M N 3.947 123.688 119.600 0.235 0.000 2.263 293 M HA 0.483 4.964 4.480 0.003 0.000 0.295 293 M C -1.303 174.820 176.300 -0.295 0.000 1.028 293 M CA -0.665 54.600 55.300 -0.058 0.000 0.921 293 M CB 2.044 34.512 32.600 -0.221 0.000 1.601 293 M HN 0.674 nan 8.290 nan 0.000 0.440 294 I N 3.695 124.064 120.570 -0.335 0.000 2.365 294 I HA 0.262 4.434 4.170 0.003 0.000 0.291 294 I C -0.224 175.589 176.117 -0.507 0.000 1.004 294 I CA -0.463 60.610 61.300 -0.379 0.000 1.311 294 I CB 0.646 38.357 38.000 -0.481 0.000 1.401 294 I HN 0.506 nan 8.210 nan 0.000 0.491 295 H N 4.269 123.180 119.070 -0.266 0.000 2.476 295 H HA 0.441 4.999 4.556 0.003 0.000 0.328 295 H C -0.109 175.255 175.328 0.060 0.000 1.073 295 H CA -0.170 55.759 56.048 -0.199 0.000 1.229 295 H CB 2.152 31.516 29.762 -0.664 0.000 1.432 295 H HN 0.534 nan 8.280 nan 0.000 0.477 296 T N 0.806 115.539 114.554 0.298 0.000 2.590 296 T HA 0.343 4.694 4.350 0.003 0.000 0.282 296 T C -0.531 174.388 174.700 0.364 0.000 0.989 296 T CA -0.562 61.706 62.100 0.280 0.000 1.091 296 T CB 0.657 69.568 68.868 0.071 0.000 1.460 296 T HN 0.579 nan 8.240 nan 0.000 0.499 297 S N 1.670 117.534 115.700 0.272 0.000 2.578 297 S HA 0.689 5.161 4.470 0.003 0.000 0.283 297 S C -2.822 171.944 174.600 0.276 0.000 1.195 297 S CA -1.189 57.188 58.200 0.294 0.000 1.050 297 S CB 0.730 64.117 63.200 0.311 0.000 1.012 297 S HN 0.528 nan 8.310 nan 0.000 0.511 298 P HA 0.074 nan 4.420 nan 0.000 0.266 298 P C 0.721 178.104 177.300 0.138 0.000 1.193 298 P CA -0.136 63.147 63.100 0.304 0.000 0.770 298 P CB 0.320 32.130 31.700 0.183 0.000 0.836 299 L N 1.763 123.041 121.223 0.091 0.000 2.083 299 L HA -0.151 4.190 4.340 0.003 0.000 0.209 299 L C 1.291 178.152 176.870 -0.015 0.000 1.083 299 L CA 1.688 56.522 54.840 -0.010 0.000 0.752 299 L CB -0.438 41.619 42.059 -0.003 0.000 0.899 299 L HN 0.381 nan 8.230 nan 0.000 0.433 300 K N 0.023 120.441 120.400 0.029 0.000 3.109 300 K HA 0.216 4.537 4.320 0.003 0.000 0.214 300 K C -0.115 176.506 176.600 0.035 0.000 1.196 300 K CA -0.271 56.028 56.287 0.020 0.000 1.115 300 K CB 0.940 33.458 32.500 0.030 0.000 1.103 300 K HN -0.032 nan 8.250 nan 0.000 0.467 301 V N 1.656 121.594 119.914 0.040 0.000 3.432 301 V HA -0.008 4.114 4.120 0.003 0.000 0.304 301 V C 0.548 176.666 176.094 0.040 0.000 1.107 301 V CA 0.360 62.693 62.300 0.055 0.000 1.153 301 V CB 1.159 33.025 31.823 0.072 0.000 1.072 301 V HN 0.663 nan 8.190 nan 0.000 0.485 302 T N 0.814 115.392 114.554 0.040 0.000 2.928 302 T HA 0.319 4.671 4.350 0.003 0.000 0.284 302 T C 0.924 175.639 174.700 0.025 0.000 1.008 302 T CA 0.192 62.315 62.100 0.038 0.000 1.057 302 T CB 1.296 70.198 68.868 0.055 0.000 1.018 302 T HN 0.865 nan 8.240 nan 0.000 0.493 303 E N 1.131 121.350 120.200 0.031 0.000 2.171 303 E HA -0.235 4.117 4.350 0.003 0.000 0.197 303 E C 1.875 178.485 176.600 0.015 0.000 0.997 303 E CA 1.789 58.207 56.400 0.030 0.000 0.810 303 E CB -0.238 29.483 29.700 0.036 0.000 0.738 303 E HN 0.813 nan 8.360 nan 0.000 0.467 304 S N -0.141 115.578 115.700 0.031 0.000 2.387 304 S HA -0.147 4.324 4.470 0.003 0.000 0.226 304 S C 1.964 176.559 174.600 -0.008 0.000 1.026 304 S CA 0.820 59.050 58.200 0.052 0.000 0.972 304 S CB -0.209 63.057 63.200 0.111 0.000 0.814 304 S HN 0.297 nan 8.310 nan 0.000 0.477 305 Q N 1.006 120.752 119.800 -0.090 0.000 2.226 305 Q HA 0.069 4.411 4.340 0.003 0.000 0.204 305 Q C 2.096 177.616 176.000 -0.800 0.000 0.975 305 Q CA 1.239 56.719 55.803 -0.539 0.000 0.866 305 Q CB -0.639 27.967 28.738 -0.219 0.000 0.915 305 Q HN 0.577 nan 8.270 nan 0.000 0.440 306 L N 0.460 121.494 121.223 -0.315 0.000 2.021 306 L HA -0.222 4.120 4.340 0.003 0.000 0.215 306 L C -0.691 176.115 176.870 -0.107 0.000 1.074 306 L CA 1.469 56.206 54.840 -0.172 0.000 0.760 306 L CB -1.761 40.285 42.059 -0.023 0.000 0.889 306 L HN 0.187 nan 8.230 nan 0.000 0.433 307 P HA -0.183 nan 4.420 nan 0.000 0.221 307 P C 0.556 177.673 177.300 -0.306 0.000 1.145 307 P CA 1.423 64.361 63.100 -0.269 0.000 0.795 307 P CB -0.047 31.392 31.700 -0.434 0.000 0.775 308 Y N -5.219 114.971 120.300 -0.184 0.000 2.527 308 Y HA 0.467 5.019 4.550 0.003 0.000 0.247 308 Y C -0.029 176.004 175.900 0.221 0.000 1.138 308 Y CA -0.630 57.487 58.100 0.028 0.000 1.228 308 Y CB -0.823 37.581 38.460 -0.095 0.000 1.252 308 Y HN -0.378 nan 8.280 nan 0.000 0.531 309 T N 2.173 116.655 114.554 -0.120 0.000 2.744 309 T HA 0.261 4.613 4.350 0.003 0.000 0.291 309 T C -1.474 173.240 174.700 0.023 0.000 0.957 309 T CA -0.072 62.009 62.100 -0.032 0.000 1.002 309 T CB 0.196 68.966 68.868 -0.163 0.000 0.919 309 T HN 0.544 nan 8.240 nan 0.000 0.468 310 H N 3.114 122.204 119.070 0.033 0.000 3.018 310 H HA 0.361 4.919 4.556 0.003 0.000 0.334 310 H C -0.436 174.991 175.328 0.166 0.000 0.983 310 H CA -1.188 54.834 56.048 -0.044 0.000 1.363 310 H CB 0.868 30.637 29.762 0.012 0.000 1.668 310 H HN 0.725 nan 8.280 nan 0.000 0.513 311 W N 6.287 127.778 121.300 0.318 0.000 2.030 311 W HA 0.449 5.110 4.660 0.002 0.000 0.360 311 W C -1.496 175.362 176.519 0.566 0.000 1.370 311 W CA -0.622 56.938 57.345 0.359 0.000 1.433 311 W CB -0.040 29.558 29.460 0.230 0.000 1.204 311 W HN 0.504 nan 8.180 nan 0.000 0.649 312 F N -0.727 119.455 119.950 0.387 0.000 2.978 312 F HA 0.686 5.214 4.527 0.002 0.000 0.324 312 F C -2.455 173.548 175.800 0.338 0.000 1.157 312 F CA -1.890 56.168 58.000 0.097 0.000 0.879 312 F CB 0.742 39.709 39.000 -0.055 0.000 1.364 312 F HN 0.416 nan 8.300 nan 0.000 0.465 313 L N 2.107 123.528 121.223 0.329 0.000 2.356 313 L HA 0.547 4.889 4.340 0.003 0.000 0.277 313 L C -1.147 175.879 176.870 0.261 0.000 0.996 313 L CA -0.482 54.452 54.840 0.155 0.000 0.822 313 L CB 1.798 43.941 42.059 0.141 0.000 1.256 313 L HN 0.886 nan 8.230 nan 0.000 0.413 314 Q N 5.251 125.150 119.800 0.166 0.000 2.293 314 Q HA 0.551 4.892 4.340 0.003 0.000 0.261 314 Q C -1.612 174.586 176.000 0.330 0.000 0.960 314 Q CA -0.636 55.376 55.803 0.349 0.000 0.882 314 Q CB 1.832 30.771 28.738 0.335 0.000 1.275 314 Q HN 0.698 nan 8.270 nan 0.000 0.445 315 I N 3.809 124.601 120.570 0.370 0.000 2.406 315 I HA 0.343 4.514 4.170 0.003 0.000 0.290 315 I C -0.920 175.380 176.117 0.305 0.000 0.999 315 I CA -0.986 60.508 61.300 0.324 0.000 1.124 315 I CB 2.060 40.212 38.000 0.252 0.000 1.289 315 I HN 0.378 nan 8.210 nan 0.000 0.441 316 V N 8.145 128.212 119.914 0.255 0.000 2.340 316 V HA 0.305 4.426 4.120 0.003 0.000 0.277 316 V C -2.199 173.981 176.094 0.143 0.000 1.017 316 V CA -1.564 60.837 62.300 0.169 0.000 0.820 316 V CB 1.378 33.196 31.823 -0.007 0.000 1.028 316 V HN 0.555 nan 8.190 nan 0.000 0.436 317 P HA 0.142 nan 4.420 nan 0.000 0.275 317 P C -0.675 176.685 177.300 0.100 0.000 1.227 317 P CA -0.220 62.976 63.100 0.159 0.000 0.781 317 P CB 0.908 32.682 31.700 0.123 0.000 0.906 318 Q N 2.630 122.477 119.800 0.078 0.000 2.314 318 Q HA 0.256 4.598 4.340 0.003 0.000 0.257 318 Q C -0.061 175.988 176.000 0.081 0.000 0.975 318 Q CA -0.155 55.675 55.803 0.046 0.000 0.933 318 Q CB 0.171 28.922 28.738 0.021 0.000 1.195 318 Q HN 0.490 nan 8.270 nan 0.000 0.426 319 L N 2.248 123.546 121.223 0.125 0.000 3.086 319 L HA 0.288 4.630 4.340 0.003 0.000 0.274 319 L C -0.419 176.562 176.870 0.184 0.000 1.184 319 L CA -0.126 54.816 54.840 0.170 0.000 1.002 319 L CB 0.850 43.076 42.059 0.279 0.000 1.383 319 L HN 0.702 nan 8.230 nan 0.000 0.582 320 S N -1.919 113.879 115.700 0.163 0.000 2.686 320 S HA 0.610 5.082 4.470 0.003 0.000 0.273 320 S C -0.600 174.092 174.600 0.153 0.000 1.060 320 S CA -0.356 57.938 58.200 0.158 0.000 0.845 320 S CB 1.007 64.333 63.200 0.210 0.000 1.086 320 S HN 0.009 nan 8.310 nan 0.000 0.461 321 G N -0.400 108.482 108.800 0.137 0.000 3.075 321 G HA2 0.864 4.826 3.960 0.003 0.000 0.253 321 G HA3 0.864 4.826 3.960 0.003 0.000 0.253 321 G C -0.145 174.851 174.900 0.161 0.000 1.353 321 G CA -0.412 44.772 45.100 0.140 0.000 1.051 321 G HN 1.802 nan 8.290 nan 0.000 0.553 322 V N -3.079 116.922 119.914 0.144 0.000 3.204 322 V HA 1.039 5.160 4.120 0.003 0.000 0.316 322 V C 0.488 176.630 176.094 0.080 0.000 1.160 322 V CA 0.006 62.381 62.300 0.125 0.000 1.044 322 V CB 1.271 33.166 31.823 0.120 0.000 1.136 322 V HN 1.327 nan 8.190 nan 0.000 0.455 323 G N -0.728 108.113 108.800 0.069 0.000 3.222 323 G HA2 0.546 4.508 3.960 0.003 0.000 0.263 323 G HA3 0.546 4.508 3.960 0.003 0.000 0.263 323 G C 0.662 175.587 174.900 0.042 0.000 1.312 323 G CA -0.230 44.904 45.100 0.057 0.000 0.934 323 G HN 1.312 nan 8.290 nan 0.000 0.577 324 G N -0.677 108.151 108.800 0.048 0.000 2.498 324 G HA2 -0.068 3.894 3.960 0.003 0.000 0.219 324 G HA3 -0.068 3.894 3.960 0.003 0.000 0.219 324 G C 1.395 176.317 174.900 0.037 0.000 1.119 324 G CA 1.174 46.292 45.100 0.029 0.000 0.766 324 G HN 0.340 nan 8.290 nan 0.000 0.552 325 F N 1.592 121.506 119.950 -0.060 0.000 2.163 325 F HA 0.060 4.585 4.527 -0.004 0.000 0.297 325 F C 2.438 178.164 175.800 -0.123 0.000 1.094 325 F CA 1.654 59.608 58.000 -0.077 0.000 1.290 325 F CB 0.035 38.993 39.000 -0.071 0.000 1.017 325 F HN 0.197 nan 8.300 nan 0.000 0.483 326 E N 0.918 120.970 120.200 -0.248 0.000 2.016 326 E HA -0.119 4.233 4.350 0.003 0.000 0.190 326 E C 2.309 178.656 176.600 -0.422 0.000 0.985 326 E CA 1.811 57.914 56.400 -0.494 0.000 0.802 326 E CB -0.527 28.913 29.700 -0.433 0.000 0.762 326 E HN 0.427 nan 8.360 nan 0.000 0.448 327 I N 0.881 121.311 120.570 -0.233 0.000 2.194 327 I HA -0.261 3.911 4.170 0.003 0.000 0.246 327 I C 2.331 178.344 176.117 -0.172 0.000 1.093 327 I CA 1.504 62.711 61.300 -0.155 0.000 1.355 327 I CB -0.637 37.319 38.000 -0.074 0.000 1.046 327 I HN 0.216 nan 8.210 nan 0.000 0.413 328 G N -0.009 108.673 108.800 -0.196 0.000 2.430 328 G HA2 -0.184 3.778 3.960 0.003 0.000 0.216 328 G HA3 -0.184 3.778 3.960 0.003 0.000 0.216 328 G C 1.658 176.411 174.900 -0.246 0.000 1.146 328 G CA 1.234 46.226 45.100 -0.181 0.000 0.793 328 G HN 0.476 nan 8.290 nan 0.000 0.537 329 T N -3.823 110.471 114.554 -0.433 0.000 2.990 329 T HA 0.381 4.733 4.350 0.003 0.000 0.250 329 T C 1.973 176.472 174.700 -0.334 0.000 1.041 329 T CA 0.995 62.828 62.100 -0.444 0.000 1.010 329 T CB 0.326 68.705 68.868 -0.814 0.000 1.003 329 T HN 1.271 nan 8.240 nan 0.000 0.499 330 G N 0.695 109.283 108.800 -0.354 0.000 2.189 330 G HA2 -0.287 3.675 3.960 0.003 0.000 0.267 330 G HA3 -0.287 3.675 3.960 0.003 0.000 0.267 330 G C 0.331 175.112 174.900 -0.198 0.000 0.975 330 G CA 0.129 45.095 45.100 -0.223 0.000 0.644 330 G HN 0.961 nan 8.290 nan 0.000 0.537 331 C N 0.774 119.870 119.300 -0.339 0.000 2.341 331 C HA 0.839 5.301 4.460 0.003 0.000 0.338 331 C C 0.416 175.281 174.990 -0.209 0.000 1.257 331 C CA -1.308 57.630 59.018 -0.132 0.000 1.883 331 C CB -0.150 27.566 27.740 -0.041 0.000 2.334 331 C HN 0.299 nan 8.230 nan 0.000 0.524 332 Y N 3.951 124.243 120.300 -0.014 0.000 2.453 332 Y HA 0.648 5.202 4.550 0.007 0.000 0.326 332 Y C 0.502 176.387 175.900 -0.025 0.000 1.186 332 Y CA -0.591 57.490 58.100 -0.031 0.000 1.200 332 Y CB 1.048 39.389 38.460 -0.199 0.000 1.247 332 Y HN 0.478 nan 8.280 nan 0.000 0.482 333 I N 2.613 123.260 120.570 0.128 0.000 2.355 333 I HA 0.210 4.382 4.170 0.003 0.000 0.288 333 I C -0.654 175.405 176.117 -0.096 0.000 0.999 333 I CA -0.627 60.653 61.300 -0.033 0.000 1.163 333 I CB 0.919 38.908 38.000 -0.019 0.000 1.316 333 I HN 0.521 nan 8.210 nan 0.000 0.454 334 N N 8.879 127.389 118.700 -0.316 0.000 2.425 334 N HA 0.345 5.087 4.740 0.003 0.000 0.268 334 N C -1.968 173.396 175.510 -0.244 0.000 0.991 334 N CA -2.160 50.704 53.050 -0.310 0.000 0.931 334 N CB 2.162 40.301 38.487 -0.581 0.000 1.130 334 N HN 0.281 nan 8.380 nan 0.000 0.493 335 P HA 0.055 nan 4.420 nan 0.000 0.249 335 P C -0.503 176.746 177.300 -0.085 0.000 1.229 335 P CA 0.290 63.386 63.100 -0.006 0.000 0.788 335 P CB 0.605 32.457 31.700 0.254 0.000 1.072 336 V N 0.607 120.385 119.914 -0.227 0.000 2.623 336 V HA 0.321 4.442 4.120 0.003 0.000 0.304 336 V C -0.085 175.933 176.094 -0.126 0.000 1.054 336 V CA -0.823 61.336 62.300 -0.235 0.000 0.882 336 V CB 1.399 32.884 31.823 -0.564 0.000 1.002 336 V HN -0.180 nan 8.190 nan 0.000 0.424 337 F N 5.883 125.755 119.950 -0.129 0.000 2.459 337 F HA 0.315 4.844 4.527 0.003 0.000 0.346 337 F C -0.724 174.826 175.800 -0.416 0.000 1.128 337 F CA -1.566 56.269 58.000 -0.274 0.000 1.268 337 F CB 0.724 39.519 39.000 -0.342 0.000 1.161 337 F HN 0.344 nan 8.300 nan 0.000 0.583 338 P HA -0.116 nan 4.420 nan 0.000 0.226 338 P C 0.776 177.636 177.300 -0.732 0.000 1.153 338 P CA 1.119 64.000 63.100 -0.364 0.000 0.777 338 P CB 0.268 31.903 31.700 -0.108 0.000 0.794 339 E N 0.311 119.931 120.200 -0.966 0.000 2.077 339 E HA -0.153 4.198 4.350 0.003 0.000 0.193 339 E C 1.822 178.117 176.600 -0.509 0.000 0.989 339 E CA 1.372 57.157 56.400 -1.025 0.000 0.800 339 E CB -0.482 28.800 29.700 -0.697 0.000 0.746 339 E HN 0.257 nan 8.360 nan 0.000 0.452 340 D N -0.713 119.478 120.400 -0.347 0.000 2.149 340 D HA -0.049 4.593 4.640 0.003 0.000 0.206 340 D C 2.038 178.186 176.300 -0.253 0.000 0.967 340 D CA 0.599 54.460 54.000 -0.233 0.000 0.848 340 D CB -0.125 40.584 40.800 -0.152 0.000 0.998 340 D HN 0.007 nan 8.370 nan 0.000 0.474 341 V N 1.910 121.608 119.914 -0.360 0.000 2.324 341 V HA -0.268 3.853 4.120 0.003 0.000 0.250 341 V C 2.542 178.505 176.094 -0.218 0.000 1.060 341 V CA 1.956 63.992 62.300 -0.440 0.000 1.042 341 V CB -0.731 30.784 31.823 -0.513 0.000 0.650 341 V HN 0.176 nan 8.190 nan 0.000 0.450 342 A N -0.499 122.211 122.820 -0.182 0.000 1.969 342 A HA -0.218 4.104 4.320 0.003 0.000 0.218 342 A C 2.330 179.891 177.584 -0.038 0.000 1.169 342 A CA 1.919 53.920 52.037 -0.060 0.000 0.635 342 A CB -0.394 18.615 19.000 0.015 0.000 0.810 342 A HN 0.571 nan 8.150 nan 0.000 0.445 343 K N -0.123 120.229 120.400 -0.080 0.000 2.031 343 K HA -0.064 4.257 4.320 0.003 0.000 0.205 343 K C 1.770 178.366 176.600 -0.006 0.000 1.049 343 K CA 1.532 57.794 56.287 -0.041 0.000 0.939 343 K CB -0.250 32.214 32.500 -0.061 0.000 0.717 343 K HN 0.204 nan 8.250 nan 0.000 0.438 344 V N 1.647 121.556 119.914 -0.007 0.000 2.237 344 V HA -0.288 3.834 4.120 0.003 0.000 0.245 344 V C 2.530 178.674 176.094 0.084 0.000 1.046 344 V CA 1.718 64.054 62.300 0.060 0.000 1.007 344 V CB -0.438 31.459 31.823 0.123 0.000 0.638 344 V HN 0.409 nan 8.190 nan 0.000 0.445 345 M N -0.516 119.134 119.600 0.084 0.000 2.267 345 M HA -0.160 4.321 4.480 0.003 0.000 0.263 345 M C 2.266 178.606 176.300 0.066 0.000 1.063 345 M CA 1.621 56.979 55.300 0.096 0.000 1.090 345 M CB -1.253 31.403 32.600 0.093 0.000 1.392 345 M HN 0.326 nan 8.290 nan 0.000 0.422 346 R N 0.075 120.603 120.500 0.048 0.000 2.090 346 R HA -0.090 4.252 4.340 0.003 0.000 0.228 346 R C 1.809 178.133 176.300 0.039 0.000 1.110 346 R CA 1.002 57.127 56.100 0.041 0.000 0.973 346 R CB -0.087 30.232 30.300 0.032 0.000 0.869 346 R HN 0.536 nan 8.270 nan 0.000 0.440 347 E N 0.408 120.633 120.200 0.041 0.000 2.427 347 E HA 0.000 4.352 4.350 0.003 0.000 0.196 347 E C 0.059 176.685 176.600 0.044 0.000 1.028 347 E CA 0.015 56.438 56.400 0.039 0.000 0.864 347 E CB 0.314 30.037 29.700 0.038 0.000 0.813 347 E HN -0.009 nan 8.360 nan 0.000 0.514 348 V N 1.952 121.899 119.914 0.054 0.000 2.557 348 V HA -0.057 4.064 4.120 0.003 0.000 0.301 348 V C 0.348 176.465 176.094 0.038 0.000 1.026 348 V CA 0.287 62.617 62.300 0.051 0.000 1.137 348 V CB 1.112 32.970 31.823 0.059 0.000 0.917 348 V HN 0.037 nan 8.190 nan 0.000 0.484 349 S N 5.763 121.482 115.700 0.032 0.000 2.437 349 S HA 0.589 5.061 4.470 0.003 0.000 0.305 349 S C -0.386 174.228 174.600 0.023 0.000 1.109 349 S CA -0.772 57.443 58.200 0.026 0.000 1.099 349 S CB 0.615 63.829 63.200 0.023 0.000 1.004 349 S HN 0.601 nan 8.310 nan 0.000 0.475 350 L N 5.689 126.925 121.223 0.021 0.000 2.843 350 L HA 0.387 4.728 4.340 0.003 0.000 0.234 350 L C 0.137 177.016 176.870 0.015 0.000 1.264 350 L CA -0.346 54.505 54.840 0.018 0.000 1.052 350 L CB -0.321 41.749 42.059 0.018 0.000 1.372 350 L HN 0.864 nan 8.230 nan 0.000 0.466 351 T N 0.000 114.563 114.554 0.015 0.000 3.816 351 T HA 0.000 4.352 4.350 0.003 0.000 0.228 351 T CA 0.000 62.108 62.100 0.013 0.000 1.349 351 T CB 0.000 68.876 68.868 0.013 0.000 0.612 351 T HN 0.000 nan 8.240 nan 0.000 0.658