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 1huo_1_A DATA FIRST_RESID 10 DATA SEQUENCE TLNGGITDML VELANFEKNV SQAIHKYNAY RKAASVIAKY PHKIKSGAEA DATA SEQUENCE KKLPGVGTKI AEKIDEFLAT GKLRKLEKIR QDDTSSSINF LTRVTGIGPS DATA SEQUENCE AARKLVDEGI KTLEDLRKNE DKLNHHQRIG LKYFEDFEKR IPREEMLQMQ DATA SEQUENCE DIVLNEVKKL DPEYIATVCG SFRRGAESSG DMDVLLTHPN FTSESSKQPK DATA SEQUENCE LLHRVVEQLQ KVRFITDTLS KGETKFMGVC QLPSENDENE YPHRRIDIRL DATA SEQUENCE IPKDQYYCGV LYFTGSDIFN KNMRAHALEK GFTINEYTIR PLGVTGVAGE DATA SEQUENCE PLPVDSEQDI FDYIQWRYRE PKDRS 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 10 T HA 0.000 nan 4.350 nan 0.000 0.228 10 T C 0.000 174.722 174.700 0.036 0.000 1.109 10 T CA 0.000 62.115 62.100 0.026 0.000 1.349 10 T CB 0.000 68.883 68.868 0.026 0.000 0.612 11 L N 3.173 124.421 121.223 0.043 0.000 2.316 11 L HA 0.608 4.945 4.340 -0.004 0.000 0.207 11 L C 1.086 178.001 176.870 0.076 0.000 1.070 11 L CA 1.205 56.079 54.840 0.058 0.000 0.820 11 L CB 0.138 42.232 42.059 0.059 0.000 0.992 11 L HN 0.671 nan 8.230 nan 0.000 0.466 12 N N -0.527 118.216 118.700 0.072 0.000 2.497 12 N HA 0.195 4.933 4.740 -0.004 0.000 0.284 12 N C 1.250 176.790 175.510 0.050 0.000 1.459 12 N CA 0.668 53.764 53.050 0.077 0.000 0.899 12 N CB 0.737 39.269 38.487 0.075 0.000 1.316 12 N HN 0.324 nan 8.380 nan 0.000 0.500 13 G N 0.933 109.763 108.800 0.049 0.000 2.513 13 G HA2 -0.291 3.667 3.960 -0.004 0.000 0.219 13 G HA3 -0.291 3.667 3.960 -0.004 0.000 0.219 13 G C 1.478 176.382 174.900 0.006 0.000 1.160 13 G CA 1.355 46.472 45.100 0.029 0.000 0.767 13 G HN 0.401 nan 8.290 nan 0.000 0.571 14 G N 0.664 109.491 108.800 0.044 0.000 2.432 14 G HA2 -0.110 3.848 3.960 -0.004 0.000 0.219 14 G HA3 -0.110 3.848 3.960 -0.004 0.000 0.219 14 G C 1.719 176.412 174.900 -0.344 0.000 1.135 14 G CA 0.841 45.926 45.100 -0.025 0.000 0.767 14 G HN 0.496 nan 8.290 nan 0.000 0.550 15 I N 1.348 121.795 120.570 -0.204 0.000 2.584 15 I HA -0.058 4.110 4.170 -0.004 0.000 0.255 15 I C 3.048 179.059 176.117 -0.176 0.000 1.145 15 I CA 1.429 62.571 61.300 -0.264 0.000 1.462 15 I CB -0.359 37.585 38.000 -0.092 0.000 1.102 15 I HN 0.252 nan 8.210 nan 0.000 0.433 16 T N -1.958 112.534 114.554 -0.102 0.000 2.809 16 T HA -0.106 4.242 4.350 -0.004 0.000 0.260 16 T C 1.558 176.218 174.700 -0.067 0.000 1.039 16 T CA 1.100 63.162 62.100 -0.064 0.000 1.141 16 T CB -0.450 68.400 68.868 -0.031 0.000 0.869 16 T HN 0.104 nan 8.240 nan 0.000 0.437 17 D N 1.292 121.647 120.400 -0.076 0.000 2.116 17 D HA -0.123 4.515 4.640 -0.004 0.000 0.193 17 D C 2.036 178.284 176.300 -0.087 0.000 0.998 17 D CA 1.452 55.415 54.000 -0.063 0.000 0.836 17 D CB -0.501 40.267 40.800 -0.052 0.000 0.951 17 D HN 0.474 nan 8.370 nan 0.000 0.449 18 M N 0.119 119.609 119.600 -0.184 0.000 2.065 18 M HA -0.175 4.303 4.480 -0.004 0.000 0.259 18 M C 1.938 178.204 176.300 -0.058 0.000 1.069 18 M CA 1.493 56.678 55.300 -0.193 0.000 1.110 18 M CB -0.158 32.189 32.600 -0.422 0.000 1.328 18 M HN -0.016 nan 8.290 nan 0.000 0.405 19 L N -0.085 121.118 121.223 -0.034 0.000 2.191 19 L HA -0.156 4.182 4.340 -0.004 0.000 0.212 19 L C 2.344 179.296 176.870 0.138 0.000 1.103 19 L CA 0.590 55.494 54.840 0.106 0.000 0.769 19 L CB -0.674 41.397 42.059 0.019 0.000 0.908 19 L HN 0.251 nan 8.230 nan 0.000 0.438 20 V N -0.249 119.697 119.914 0.053 0.000 2.488 20 V HA -0.221 3.896 4.120 -0.004 0.000 0.246 20 V C 2.428 178.567 176.094 0.074 0.000 1.046 20 V CA 1.639 63.972 62.300 0.056 0.000 1.053 20 V CB -0.205 31.637 31.823 0.032 0.000 0.679 20 V HN 0.465 nan 8.190 nan 0.000 0.458 21 E N 0.078 120.309 120.200 0.052 0.000 2.150 21 E HA -0.187 4.161 4.350 -0.004 0.000 0.193 21 E C 2.150 178.794 176.600 0.074 0.000 0.985 21 E CA 1.074 57.508 56.400 0.057 0.000 0.814 21 E CB -0.076 29.637 29.700 0.022 0.000 0.752 21 E HN 0.545 nan 8.360 nan 0.000 0.466 22 L N -0.080 121.175 121.223 0.054 0.000 2.313 22 L HA -0.020 4.317 4.340 -0.004 0.000 0.214 22 L C 2.366 179.195 176.870 -0.069 0.000 1.119 22 L CA 0.661 55.494 54.840 -0.012 0.000 0.809 22 L CB -0.167 41.909 42.059 0.028 0.000 0.933 22 L HN 0.225 nan 8.230 nan 0.000 0.449 23 A N 0.205 123.044 122.820 0.031 0.000 1.854 23 A HA -0.164 4.154 4.320 -0.004 0.000 0.214 23 A C 1.987 179.746 177.584 0.293 0.000 1.192 23 A CA 1.428 53.534 52.037 0.115 0.000 0.611 23 A CB -0.458 18.591 19.000 0.081 0.000 0.832 23 A HN 0.381 nan 8.150 nan 0.000 0.442 24 N N -0.466 118.367 118.700 0.222 0.000 2.061 24 N HA -0.190 4.548 4.740 -0.004 0.000 0.193 24 N C 1.435 176.991 175.510 0.077 0.000 1.030 24 N CA 1.748 54.885 53.050 0.146 0.000 0.856 24 N CB -0.751 37.805 38.487 0.116 0.000 1.023 24 N HN 0.562 nan 8.380 nan 0.000 0.424 25 F N 2.182 122.125 119.950 -0.012 0.000 2.216 25 F HA -0.091 4.434 4.527 -0.004 0.000 0.300 25 F C 1.788 177.551 175.800 -0.061 0.000 1.085 25 F CA 1.176 59.152 58.000 -0.039 0.000 1.326 25 F CB 0.111 39.082 39.000 -0.049 0.000 1.027 25 F HN -0.068 nan 8.300 nan 0.000 0.497 26 E N 0.408 120.577 120.200 -0.051 0.000 2.502 26 E HA -0.083 4.265 4.350 -0.004 0.000 0.194 26 E C 1.551 178.044 176.600 -0.179 0.000 1.062 26 E CA 0.340 56.656 56.400 -0.140 0.000 0.867 26 E CB 0.050 29.723 29.700 -0.046 0.000 0.888 26 E HN 0.547 nan 8.360 nan 0.000 0.510 27 K N 0.409 120.682 120.400 -0.211 0.000 2.344 27 K HA 0.030 4.348 4.320 -0.004 0.000 0.229 27 K C 1.551 177.984 176.600 -0.279 0.000 1.112 27 K CA 0.010 56.110 56.287 -0.313 0.000 0.850 27 K CB 0.202 32.365 32.500 -0.562 0.000 1.311 27 K HN -0.140 nan 8.250 nan 0.000 0.448 28 N N 0.981 119.539 118.700 -0.236 0.000 2.132 28 N HA -0.161 4.577 4.740 -0.004 0.000 0.191 28 N C 1.758 177.136 175.510 -0.220 0.000 1.015 28 N CA 1.589 54.527 53.050 -0.186 0.000 0.864 28 N CB -0.211 38.209 38.487 -0.112 0.000 1.006 28 N HN 0.095 nan 8.380 nan 0.000 0.430 29 V N -0.989 118.709 119.914 -0.360 0.000 2.788 29 V HA 0.129 4.247 4.120 -0.004 0.000 0.241 29 V C 1.886 177.710 176.094 -0.448 0.000 1.083 29 V CA 0.932 62.968 62.300 -0.441 0.000 1.103 29 V CB 0.004 31.430 31.823 -0.661 0.000 0.800 29 V HN 0.156 nan 8.190 nan 0.000 0.476 30 S N -1.335 114.040 115.700 -0.543 0.000 2.483 30 S HA 0.045 4.513 4.470 -0.004 0.000 0.221 30 S C 0.721 175.195 174.600 -0.210 0.000 1.030 30 S CA 0.063 58.059 58.200 -0.340 0.000 0.925 30 S CB 0.084 63.095 63.200 -0.315 0.000 0.795 30 S HN 0.644 nan 8.310 nan 0.000 0.511 31 Q N -0.340 119.327 119.800 -0.223 0.000 2.487 31 Q HA -0.189 4.149 4.340 -0.004 0.000 0.279 31 Q C -0.190 175.725 176.000 -0.142 0.000 1.228 31 Q CA 0.463 56.160 55.803 -0.178 0.000 0.873 31 Q CB -1.785 26.864 28.738 -0.148 0.000 1.260 31 Q HN 0.501 nan 8.270 nan 0.000 0.471 32 A N 0.387 123.135 122.820 -0.121 0.000 2.736 32 A HA 0.416 4.733 4.320 -0.004 0.000 0.335 32 A C 0.838 178.387 177.584 -0.060 0.000 1.446 32 A CA -0.375 51.621 52.037 -0.068 0.000 1.028 32 A CB 0.116 19.109 19.000 -0.011 0.000 1.154 32 A HN 0.371 nan 8.150 nan 0.000 0.507 33 I N 1.379 121.847 120.570 -0.169 0.000 2.151 33 I HA -0.277 3.891 4.170 -0.004 0.000 0.243 33 I C 2.124 178.250 176.117 0.014 0.000 1.080 33 I CA 2.076 63.299 61.300 -0.128 0.000 1.339 33 I CB -0.515 37.338 38.000 -0.246 0.000 1.039 33 I HN 0.808 nan 8.210 nan 0.000 0.409 34 H N 0.085 119.224 119.070 0.114 0.000 2.321 34 H HA -0.112 4.442 4.556 -0.004 0.000 0.300 34 H C 1.767 177.180 175.328 0.141 0.000 1.087 34 H CA 1.479 57.593 56.048 0.109 0.000 1.319 34 H CB -0.248 29.559 29.762 0.075 0.000 1.379 34 H HN 0.248 nan 8.280 nan 0.000 0.501 35 K N 0.339 120.888 120.400 0.248 0.000 2.574 35 K HA -0.133 4.185 4.320 -0.004 0.000 0.193 35 K C 1.045 177.760 176.600 0.192 0.000 1.035 35 K CA 0.720 57.152 56.287 0.241 0.000 0.982 35 K CB 0.156 32.742 32.500 0.145 0.000 0.795 35 K HN 0.466 nan 8.250 nan 0.000 0.491 36 Y N 0.206 120.544 120.300 0.063 0.000 2.559 36 Y HA 0.125 4.673 4.550 -0.004 0.000 0.279 36 Y C 1.549 177.512 175.900 0.104 0.000 1.117 36 Y CA 0.369 58.485 58.100 0.027 0.000 1.263 36 Y CB 0.082 38.522 38.460 -0.033 0.000 1.230 36 Y HN -0.084 nan 8.280 nan 0.000 0.528 37 N N 1.241 119.912 118.700 -0.048 0.000 2.142 37 N HA -0.116 4.622 4.740 -0.004 0.000 0.186 37 N C 1.970 177.441 175.510 -0.064 0.000 1.023 37 N CA 1.604 54.579 53.050 -0.124 0.000 0.852 37 N CB -0.609 37.929 38.487 0.086 0.000 0.998 37 N HN 0.552 nan 8.380 nan 0.000 0.424 38 A N 0.333 123.197 122.820 0.074 0.000 1.858 38 A HA -0.154 4.164 4.320 -0.004 0.000 0.216 38 A C 1.737 179.343 177.584 0.036 0.000 1.190 38 A CA 1.186 53.267 52.037 0.074 0.000 0.617 38 A CB -1.045 18.038 19.000 0.138 0.000 0.827 38 A HN 0.308 nan 8.150 nan 0.000 0.443 39 Y N -0.748 119.500 120.300 -0.087 0.000 2.497 39 Y HA -0.047 4.501 4.550 -0.004 0.000 0.292 39 Y C 2.486 178.302 175.900 -0.139 0.000 1.137 39 Y CA 1.329 59.376 58.100 -0.088 0.000 1.285 39 Y CB -0.346 38.084 38.460 -0.050 0.000 0.991 39 Y HN 0.260 nan 8.280 nan 0.000 0.556 40 R N 0.668 121.120 120.500 -0.079 0.000 2.066 40 R HA -0.016 4.322 4.340 -0.004 0.000 0.224 40 R C 2.259 178.503 176.300 -0.094 0.000 1.122 40 R CA 1.252 57.253 56.100 -0.164 0.000 0.974 40 R CB -0.315 29.765 30.300 -0.366 0.000 0.871 40 R HN 0.161 nan 8.270 nan 0.000 0.435 41 K N -0.349 120.003 120.400 -0.080 0.000 2.063 41 K HA -0.111 4.207 4.320 -0.004 0.000 0.208 41 K C 1.766 178.334 176.600 -0.052 0.000 1.048 41 K CA 1.605 57.861 56.287 -0.051 0.000 0.928 41 K CB -0.176 32.302 32.500 -0.037 0.000 0.713 41 K HN 0.221 nan 8.250 nan 0.000 0.442 42 A N 0.876 123.651 122.820 -0.075 0.000 1.930 42 A HA -0.029 4.289 4.320 -0.004 0.000 0.217 42 A C 2.290 179.828 177.584 -0.076 0.000 1.175 42 A CA 1.601 53.583 52.037 -0.092 0.000 0.627 42 A CB -0.661 18.248 19.000 -0.150 0.000 0.815 42 A HN 0.467 nan 8.150 nan 0.000 0.443 43 A N 0.344 123.126 122.820 -0.063 0.000 1.940 43 A HA -0.117 4.201 4.320 -0.004 0.000 0.219 43 A C 2.520 180.086 177.584 -0.030 0.000 1.176 43 A CA 2.444 54.453 52.037 -0.046 0.000 0.631 43 A CB -0.820 18.161 19.000 -0.033 0.000 0.814 43 A HN 0.942 nan 8.150 nan 0.000 0.446 44 S N -0.718 114.967 115.700 -0.025 0.000 2.362 44 S HA -0.078 4.389 4.470 -0.004 0.000 0.221 44 S C 1.712 176.312 174.600 0.001 0.000 1.032 44 S CA 1.164 59.360 58.200 -0.007 0.000 0.973 44 S CB -0.947 62.253 63.200 -0.001 0.000 0.849 44 S HN 0.257 nan 8.310 nan 0.000 0.465 45 V N 2.151 122.060 119.914 -0.008 0.000 2.546 45 V HA -0.148 3.970 4.120 -0.004 0.000 0.254 45 V C 2.263 178.364 176.094 0.012 0.000 1.076 45 V CA 1.891 64.193 62.300 0.003 0.000 1.087 45 V CB -0.815 30.998 31.823 -0.017 0.000 0.674 45 V HN 0.556 nan 8.190 nan 0.000 0.470 46 I N -0.333 120.229 120.570 -0.014 0.000 3.035 46 I HA 0.020 4.187 4.170 -0.004 0.000 0.271 46 I C 2.436 178.578 176.117 0.041 0.000 1.190 46 I CA 0.886 62.178 61.300 -0.013 0.000 1.472 46 I CB -0.360 37.599 38.000 -0.068 0.000 1.116 46 I HN 0.238 nan 8.210 nan 0.000 0.443 47 A N 0.957 123.793 122.820 0.026 0.000 2.066 47 A HA -0.112 4.206 4.320 -0.004 0.000 0.218 47 A C 2.227 179.834 177.584 0.038 0.000 1.157 47 A CA 1.172 53.226 52.037 0.029 0.000 0.670 47 A CB -0.234 18.775 19.000 0.015 0.000 0.804 47 A HN 0.289 nan 8.150 nan 0.000 0.453 48 K N -1.756 118.672 120.400 0.047 0.000 2.098 48 K HA -0.005 4.313 4.320 -0.004 0.000 0.203 48 K C 0.085 176.707 176.600 0.037 0.000 1.051 48 K CA 0.122 56.431 56.287 0.035 0.000 0.957 48 K CB -0.193 32.329 32.500 0.036 0.000 0.738 48 K HN 0.425 nan 8.250 nan 0.000 0.447 49 Y N 3.681 123.935 120.300 -0.077 0.000 2.887 49 Y HA -0.100 4.448 4.550 -0.004 0.000 0.350 49 Y C -1.701 174.087 175.900 -0.186 0.000 1.294 49 Y CA -1.756 56.265 58.100 -0.132 0.000 1.622 49 Y CB 0.506 38.911 38.460 -0.091 0.000 1.201 49 Y HN 0.100 nan 8.280 nan 0.000 0.546 50 P HA -0.121 nan 4.420 nan 0.000 0.220 50 P C -0.709 176.317 177.300 -0.457 0.000 1.148 50 P CA 1.507 64.287 63.100 -0.532 0.000 0.803 50 P CB 0.171 31.515 31.700 -0.595 0.000 0.782 51 H N -1.779 117.085 119.070 -0.343 0.000 2.567 51 H HA 0.428 4.982 4.556 -0.004 0.000 0.345 51 H C 0.221 175.649 175.328 0.167 0.000 1.169 51 H CA -1.240 54.757 56.048 -0.085 0.000 1.227 51 H CB 1.164 30.863 29.762 -0.105 0.000 1.607 51 H HN -0.245 nan 8.280 nan 0.000 0.534 52 K N 1.873 122.428 120.400 0.258 0.000 2.412 52 K HA 0.122 4.439 4.320 -0.004 0.000 0.281 52 K C -0.476 176.275 176.600 0.251 0.000 1.027 52 K CA -0.180 56.233 56.287 0.209 0.000 0.989 52 K CB 0.317 32.897 32.500 0.132 0.000 0.935 52 K HN 0.455 nan 8.250 nan 0.000 0.475 53 I N 5.265 125.956 120.570 0.203 0.000 2.441 53 I HA 0.031 4.198 4.170 -0.004 0.000 0.287 53 I C 1.013 177.187 176.117 0.096 0.000 1.049 53 I CA -0.139 61.239 61.300 0.130 0.000 1.381 53 I CB 1.007 39.008 38.000 0.002 0.000 1.409 53 I HN 0.569 nan 8.210 nan 0.000 0.523 54 K N 3.710 124.158 120.400 0.080 0.000 2.373 54 K HA 0.199 4.516 4.320 -0.004 0.000 0.200 54 K C 0.154 176.773 176.600 0.032 0.000 1.054 54 K CA 0.211 56.530 56.287 0.053 0.000 1.065 54 K CB 0.664 33.195 32.500 0.053 0.000 0.886 54 K HN 0.808 nan 8.250 nan 0.000 0.546 55 S N -2.752 112.964 115.700 0.026 0.000 2.636 55 S HA 0.440 4.907 4.470 -0.004 0.000 0.268 55 S C 0.932 175.531 174.600 -0.001 0.000 1.159 55 S CA -0.269 57.939 58.200 0.014 0.000 0.815 55 S CB 0.952 64.159 63.200 0.012 0.000 1.130 55 S HN -0.014 nan 8.310 nan 0.000 0.471 56 G N 0.585 109.384 108.800 -0.002 0.000 2.394 56 G HA2 0.216 4.174 3.960 -0.004 0.000 0.215 56 G HA3 0.216 4.174 3.960 -0.004 0.000 0.215 56 G C 1.475 176.358 174.900 -0.030 0.000 1.165 56 G CA 0.924 46.014 45.100 -0.016 0.000 0.784 56 G HN 1.330 nan 8.290 nan 0.000 0.535 57 A N 0.795 123.605 122.820 -0.017 0.000 1.930 57 A HA 0.017 4.335 4.320 -0.004 0.000 0.217 57 A C 2.114 179.687 177.584 -0.018 0.000 1.175 57 A CA 1.926 53.953 52.037 -0.016 0.000 0.627 57 A CB -0.416 18.582 19.000 -0.004 0.000 0.815 57 A HN 0.496 nan 8.150 nan 0.000 0.443 58 E N 0.159 120.352 120.200 -0.012 0.000 2.085 58 E HA -0.159 4.188 4.350 -0.004 0.000 0.194 58 E C 1.973 178.527 176.600 -0.077 0.000 0.994 58 E CA 1.238 57.637 56.400 -0.002 0.000 0.801 58 E CB -0.274 29.444 29.700 0.031 0.000 0.743 58 E HN 0.513 nan 8.360 nan 0.000 0.453 59 A N 1.102 123.844 122.820 -0.129 0.000 2.066 59 A HA -0.107 4.211 4.320 -0.004 0.000 0.218 59 A C 2.065 179.562 177.584 -0.146 0.000 1.157 59 A CA 1.152 53.062 52.037 -0.213 0.000 0.670 59 A CB -0.364 18.524 19.000 -0.187 0.000 0.804 59 A HN 0.203 nan 8.150 nan 0.000 0.453 60 K N 0.218 120.565 120.400 -0.088 0.000 2.288 60 K HA -0.057 4.261 4.320 -0.004 0.000 0.201 60 K C 1.497 178.067 176.600 -0.050 0.000 1.048 60 K CA 1.065 57.312 56.287 -0.066 0.000 0.956 60 K CB -0.117 32.356 32.500 -0.044 0.000 0.746 60 K HN 0.415 nan 8.250 nan 0.000 0.461 61 K N 0.245 120.622 120.400 -0.039 0.000 2.365 61 K HA -0.040 4.278 4.320 -0.004 0.000 0.199 61 K C 0.134 176.731 176.600 -0.005 0.000 1.045 61 K CA 0.132 56.416 56.287 -0.006 0.000 0.962 61 K CB 0.072 32.589 32.500 0.027 0.000 0.759 61 K HN 0.011 nan 8.250 nan 0.000 0.469 62 L N 2.182 123.378 121.223 -0.045 0.000 2.426 62 L HA 0.103 4.441 4.340 -0.004 0.000 0.271 62 L C -2.076 174.774 176.870 -0.033 0.000 1.169 62 L CA -2.149 52.667 54.840 -0.039 0.000 0.836 62 L CB 0.175 42.164 42.059 -0.117 0.000 1.112 62 L HN -0.012 nan 8.230 nan 0.000 0.465 63 P HA 0.269 nan 4.420 nan 0.000 0.278 63 P C 0.432 177.714 177.300 -0.030 0.000 1.238 63 P CA 0.065 63.156 63.100 -0.015 0.000 0.794 63 P CB 1.368 33.068 31.700 0.001 0.000 0.955 64 G N 0.950 109.728 108.800 -0.037 0.000 2.194 64 G HA2 -0.172 3.786 3.960 -0.004 0.000 0.236 64 G HA3 -0.172 3.786 3.960 -0.004 0.000 0.236 64 G C -0.245 174.607 174.900 -0.081 0.000 0.987 64 G CA 0.102 45.172 45.100 -0.050 0.000 0.635 64 G HN 0.801 nan 8.290 nan 0.000 0.520 65 V N 0.239 120.102 119.914 -0.085 0.000 2.447 65 V HA 0.891 5.009 4.120 -0.004 0.000 0.292 65 V C 0.463 176.503 176.094 -0.089 0.000 1.021 65 V CA 0.872 63.104 62.300 -0.113 0.000 0.850 65 V CB 1.178 32.922 31.823 -0.132 0.000 1.005 65 V HN 1.210 nan 8.190 nan 0.000 0.426 66 G N 3.385 112.132 108.800 -0.088 0.000 2.940 66 G HA2 0.334 4.292 3.960 -0.004 0.000 0.164 66 G HA3 0.334 4.292 3.960 -0.004 0.000 0.164 66 G C 0.824 175.689 174.900 -0.059 0.000 1.326 66 G CA 0.484 45.548 45.100 -0.061 0.000 1.020 66 G HN 1.068 nan 8.290 nan 0.000 0.586 67 T N -0.644 113.886 114.554 -0.039 0.000 2.857 67 T HA -0.016 4.332 4.350 -0.004 0.000 0.266 67 T C 1.897 176.580 174.700 -0.029 0.000 1.048 67 T CA 1.590 63.673 62.100 -0.028 0.000 1.139 67 T CB -0.219 68.641 68.868 -0.013 0.000 0.874 67 T HN 0.237 nan 8.240 nan 0.000 0.455 68 K N 0.495 120.877 120.400 -0.030 0.000 2.366 68 K HA 0.227 4.545 4.320 -0.004 0.000 0.198 68 K C 2.064 178.630 176.600 -0.058 0.000 1.044 68 K CA 0.555 56.833 56.287 -0.014 0.000 0.973 68 K CB -0.050 32.467 32.500 0.028 0.000 0.767 68 K HN 0.486 nan 8.250 nan 0.000 0.475 69 I N 0.468 120.958 120.570 -0.133 0.000 2.731 69 I HA -0.086 4.081 4.170 -0.004 0.000 0.260 69 I C 2.351 178.399 176.117 -0.115 0.000 1.138 69 I CA 0.356 61.532 61.300 -0.207 0.000 1.461 69 I CB -0.215 37.596 38.000 -0.316 0.000 1.128 69 I HN -0.034 nan 8.210 nan 0.000 0.438 70 A N 1.005 123.775 122.820 -0.085 0.000 1.877 70 A HA -0.233 4.085 4.320 -0.004 0.000 0.216 70 A C 2.149 179.718 177.584 -0.024 0.000 1.186 70 A CA 1.709 53.714 52.037 -0.054 0.000 0.620 70 A CB -0.598 18.374 19.000 -0.046 0.000 0.822 70 A HN 0.406 nan 8.150 nan 0.000 0.443 71 E N -0.059 120.131 120.200 -0.016 0.000 2.070 71 E HA -0.239 4.109 4.350 -0.004 0.000 0.197 71 E C 2.032 178.646 176.600 0.023 0.000 1.004 71 E CA 1.653 58.056 56.400 0.005 0.000 0.805 71 E CB -0.200 29.506 29.700 0.010 0.000 0.744 71 E HN 0.616 nan 8.360 nan 0.000 0.451 72 K N 0.254 120.666 120.400 0.020 0.000 2.155 72 K HA -0.052 4.266 4.320 -0.004 0.000 0.203 72 K C 2.163 178.812 176.600 0.081 0.000 1.052 72 K CA 0.775 57.091 56.287 0.048 0.000 0.948 72 K CB -0.003 32.521 32.500 0.040 0.000 0.728 72 K HN 0.176 nan 8.250 nan 0.000 0.448 73 I N 1.394 121.993 120.570 0.048 0.000 2.286 73 I HA -0.235 3.933 4.170 -0.004 0.000 0.245 73 I C 1.943 178.130 176.117 0.116 0.000 1.104 73 I CA 1.084 62.437 61.300 0.090 0.000 1.397 73 I CB -0.228 37.782 38.000 0.018 0.000 1.072 73 I HN 0.124 nan 8.210 nan 0.000 0.417 74 D N 0.759 121.194 120.400 0.059 0.000 2.117 74 D HA -0.244 4.394 4.640 -0.004 0.000 0.197 74 D C 2.026 178.353 176.300 0.045 0.000 0.987 74 D CA 1.467 55.490 54.000 0.040 0.000 0.829 74 D CB -0.031 40.781 40.800 0.020 0.000 0.961 74 D HN 0.451 nan 8.370 nan 0.000 0.460 75 E N -0.675 119.563 120.200 0.064 0.000 2.208 75 E HA -0.161 4.187 4.350 -0.004 0.000 0.193 75 E C 1.978 178.628 176.600 0.084 0.000 0.988 75 E CA 0.434 56.870 56.400 0.060 0.000 0.828 75 E CB -0.278 29.460 29.700 0.063 0.000 0.763 75 E HN 0.194 nan 8.360 nan 0.000 0.478 76 F N 0.652 120.600 119.950 -0.004 0.000 2.206 76 F HA -0.049 4.476 4.527 -0.004 0.000 0.298 76 F C 1.599 177.398 175.800 -0.001 0.000 1.090 76 F CA 0.726 58.725 58.000 -0.001 0.000 1.323 76 F CB 0.022 39.022 39.000 -0.001 0.000 1.028 76 F HN 0.078 nan 8.300 nan 0.000 0.492 77 L N 0.335 121.497 121.223 -0.101 0.000 2.044 77 L HA -0.021 4.316 4.340 -0.004 0.000 0.205 77 L C 2.749 179.518 176.870 -0.168 0.000 1.075 77 L CA 1.704 56.442 54.840 -0.171 0.000 0.747 77 L CB -2.167 39.874 42.059 -0.030 0.000 0.903 77 L HN 0.232 nan 8.230 nan 0.000 0.435 78 A N -0.490 122.275 122.820 -0.093 0.000 1.837 78 A HA -0.161 4.157 4.320 -0.004 0.000 0.216 78 A C 1.324 178.848 177.584 -0.100 0.000 1.210 78 A CA 2.090 54.084 52.037 -0.071 0.000 0.632 78 A CB -1.215 17.765 19.000 -0.034 0.000 0.843 78 A HN 0.462 nan 8.150 nan 0.000 0.448 79 T N -3.177 111.318 114.554 -0.097 0.000 2.837 79 T HA 0.511 4.859 4.350 -0.004 0.000 0.285 79 T C 0.703 175.282 174.700 -0.201 0.000 0.984 79 T CA 0.005 62.045 62.100 -0.100 0.000 1.049 79 T CB 1.533 70.376 68.868 -0.042 0.000 0.947 79 T HN 0.718 nan 8.240 nan 0.000 0.472 80 G N 2.520 111.191 108.800 -0.215 0.000 3.318 80 G HA2 0.311 4.269 3.960 -0.004 0.000 0.230 80 G HA3 0.311 4.269 3.960 -0.004 0.000 0.230 80 G C 0.208 175.000 174.900 -0.180 0.000 1.317 80 G CA -0.166 44.720 45.100 -0.356 0.000 1.197 80 G HN 1.077 nan 8.290 nan 0.000 0.514 81 K N -2.015 118.374 120.400 -0.018 0.000 2.544 81 K HA 0.686 5.004 4.320 -0.004 0.000 0.282 81 K C -2.194 174.557 176.600 0.253 0.000 1.020 81 K CA -1.175 55.248 56.287 0.228 0.000 0.830 81 K CB 1.014 33.580 32.500 0.110 0.000 1.521 81 K HN 0.018 nan 8.250 nan 0.000 0.376 82 L N 1.444 122.778 121.223 0.184 0.000 2.439 82 L HA 0.482 4.820 4.340 -0.004 0.000 0.270 82 L C 0.843 177.743 176.870 0.051 0.000 0.972 82 L CA -0.314 54.596 54.840 0.116 0.000 0.836 82 L CB 1.892 44.010 42.059 0.098 0.000 1.255 82 L HN 0.759 nan 8.230 nan 0.000 0.404 83 R N 2.211 122.730 120.500 0.032 0.000 2.080 83 R HA -0.196 4.142 4.340 -0.004 0.000 0.236 83 R C 1.539 177.826 176.300 -0.020 0.000 1.137 83 R CA 2.089 58.194 56.100 0.007 0.000 0.943 83 R CB -0.099 30.204 30.300 0.006 0.000 0.846 83 R HN 0.684 nan 8.270 nan 0.000 0.431 84 K N 0.628 121.009 120.400 -0.031 0.000 2.113 84 K HA -0.198 4.120 4.320 -0.004 0.000 0.208 84 K C 2.003 178.518 176.600 -0.142 0.000 1.047 84 K CA 1.243 57.479 56.287 -0.085 0.000 0.928 84 K CB -0.096 32.360 32.500 -0.075 0.000 0.716 84 K HN -0.004 nan 8.250 nan 0.000 0.446 85 L N 1.418 122.585 121.223 -0.093 0.000 2.044 85 L HA -0.115 4.223 4.340 -0.004 0.000 0.205 85 L C 2.167 178.991 176.870 -0.077 0.000 1.075 85 L CA 1.676 56.453 54.840 -0.104 0.000 0.747 85 L CB -0.398 41.634 42.059 -0.045 0.000 0.903 85 L HN 0.194 nan 8.230 nan 0.000 0.435 86 E N -0.184 119.995 120.200 -0.035 0.000 2.085 86 E HA -0.264 4.084 4.350 -0.004 0.000 0.194 86 E C 2.195 178.777 176.600 -0.030 0.000 0.994 86 E CA 1.246 57.635 56.400 -0.018 0.000 0.801 86 E CB -0.184 29.516 29.700 0.001 0.000 0.743 86 E HN 0.498 nan 8.360 nan 0.000 0.453 87 K N 0.532 120.904 120.400 -0.047 0.000 2.002 87 K HA -0.069 4.249 4.320 -0.004 0.000 0.209 87 K C 2.393 178.958 176.600 -0.057 0.000 1.048 87 K CA 0.919 57.179 56.287 -0.044 0.000 0.930 87 K CB -0.261 32.209 32.500 -0.049 0.000 0.714 87 K HN 0.050 nan 8.250 nan 0.000 0.438 88 I N 1.136 121.631 120.570 -0.126 0.000 2.145 88 I HA -0.377 3.791 4.170 -0.004 0.000 0.244 88 I C 2.277 178.372 176.117 -0.037 0.000 1.075 88 I CA 1.512 62.719 61.300 -0.155 0.000 1.332 88 I CB -0.243 37.511 38.000 -0.410 0.000 1.033 88 I HN 0.203 nan 8.210 nan 0.000 0.410 89 R N 0.096 120.577 120.500 -0.032 0.000 2.189 89 R HA -0.164 4.174 4.340 -0.004 0.000 0.223 89 R C 2.107 178.416 176.300 0.016 0.000 1.092 89 R CA 1.024 57.129 56.100 0.008 0.000 0.989 89 R CB -0.205 30.100 30.300 0.008 0.000 0.876 89 R HN 0.552 nan 8.270 nan 0.000 0.457 90 Q N 0.307 120.110 119.800 0.005 0.000 2.302 90 Q HA -0.041 4.297 4.340 -0.004 0.000 0.202 90 Q C 0.025 176.034 176.000 0.014 0.000 0.936 90 Q CA 0.168 55.976 55.803 0.008 0.000 0.886 90 Q CB 0.183 28.922 28.738 0.002 0.000 0.986 90 Q HN 0.146 nan 8.270 nan 0.000 0.487 91 D N 1.249 121.662 120.400 0.022 0.000 2.412 91 D HA -0.095 4.543 4.640 -0.004 0.000 0.257 91 D C 0.418 176.742 176.300 0.040 0.000 1.217 91 D CA 0.308 54.329 54.000 0.036 0.000 0.897 91 D CB 0.556 41.392 40.800 0.060 0.000 1.132 91 D HN 0.011 nan 8.370 nan 0.000 0.493 92 D N 1.951 122.365 120.400 0.024 0.000 2.104 92 D HA -0.206 4.432 4.640 -0.004 0.000 0.194 92 D C 1.693 178.006 176.300 0.021 0.000 0.994 92 D CA 1.569 55.577 54.000 0.014 0.000 0.830 92 D CB 0.033 40.832 40.800 -0.002 0.000 0.959 92 D HN 0.594 nan 8.370 nan 0.000 0.452 93 T N -0.797 113.773 114.554 0.026 0.000 2.849 93 T HA -0.109 4.239 4.350 -0.004 0.000 0.270 93 T C 2.066 176.793 174.700 0.045 0.000 1.066 93 T CA 1.918 64.034 62.100 0.026 0.000 1.130 93 T CB -0.030 68.850 68.868 0.021 0.000 0.864 93 T HN -0.087 nan 8.240 nan 0.000 0.481 94 S N 1.131 116.879 115.700 0.080 0.000 2.348 94 S HA -0.039 4.429 4.470 -0.004 0.000 0.219 94 S C 2.438 177.106 174.600 0.114 0.000 1.033 94 S CA 1.373 59.647 58.200 0.125 0.000 0.974 94 S CB -0.413 62.928 63.200 0.234 0.000 0.868 94 S HN 0.842 nan 8.310 nan 0.000 0.459 95 S N 1.649 117.408 115.700 0.098 0.000 2.442 95 S HA -0.016 4.451 4.470 -0.004 0.000 0.236 95 S C 1.874 176.535 174.600 0.102 0.000 1.007 95 S CA 0.978 59.238 58.200 0.100 0.000 0.965 95 S CB -0.373 62.867 63.200 0.067 0.000 0.773 95 S HN 0.337 nan 8.310 nan 0.000 0.504 96 S N 2.177 117.915 115.700 0.062 0.000 2.335 96 S HA 0.150 4.617 4.470 -0.004 0.000 0.217 96 S C 1.820 176.482 174.600 0.104 0.000 1.032 96 S CA 0.971 59.200 58.200 0.049 0.000 0.985 96 S CB -0.494 62.710 63.200 0.006 0.000 0.896 96 S HN 0.430 nan 8.310 nan 0.000 0.445 97 I N 2.538 123.146 120.570 0.064 0.000 2.118 97 I HA -0.285 3.883 4.170 -0.004 0.000 0.241 97 I C 2.605 178.759 176.117 0.061 0.000 1.070 97 I CA 1.226 62.551 61.300 0.041 0.000 1.327 97 I CB -0.479 37.517 38.000 -0.005 0.000 1.034 97 I HN 0.377 nan 8.210 nan 0.000 0.405 98 N N 0.896 119.645 118.700 0.081 0.000 2.104 98 N HA -0.261 4.477 4.740 -0.004 0.000 0.190 98 N C 2.076 177.661 175.510 0.125 0.000 1.024 98 N CA 1.734 54.836 53.050 0.086 0.000 0.853 98 N CB -0.155 38.400 38.487 0.114 0.000 1.008 98 N HN 0.319 nan 8.380 nan 0.000 0.424 99 F N 1.703 121.676 119.950 0.038 0.000 2.171 99 F HA -0.039 4.486 4.527 -0.003 0.000 0.300 99 F C 2.172 178.009 175.800 0.061 0.000 1.090 99 F CA 0.876 58.912 58.000 0.060 0.000 1.293 99 F CB -0.174 38.842 39.000 0.027 0.000 1.013 99 F HN -0.009 nan 8.300 nan 0.000 0.486 100 L N -0.375 120.982 121.223 0.222 0.000 2.191 100 L HA -0.201 4.137 4.340 -0.004 0.000 0.212 100 L C 2.225 179.097 176.870 0.004 0.000 1.103 100 L CA 1.439 56.338 54.840 0.099 0.000 0.769 100 L CB -1.150 40.965 42.059 0.093 0.000 0.908 100 L HN 0.141 nan 8.230 nan 0.000 0.438 101 T N -0.753 113.797 114.554 -0.007 0.000 2.833 101 T HA -0.161 4.186 4.350 -0.004 0.000 0.269 101 T C 1.979 176.662 174.700 -0.028 0.000 1.054 101 T CA 0.969 63.052 62.100 -0.028 0.000 1.135 101 T CB -0.175 68.672 68.868 -0.035 0.000 0.869 101 T HN 0.296 nan 8.240 nan 0.000 0.466 102 R N 0.698 121.170 120.500 -0.047 0.000 2.200 102 R HA -0.011 4.326 4.340 -0.004 0.000 0.234 102 R C 0.460 176.801 176.300 0.068 0.000 1.127 102 R CA 0.433 56.507 56.100 -0.043 0.000 0.989 102 R CB -0.453 29.785 30.300 -0.104 0.000 0.869 102 R HN 0.267 nan 8.270 nan 0.000 0.459 103 V N 1.711 121.756 119.914 0.219 0.000 2.555 103 V HA -0.020 4.098 4.120 -0.004 0.000 0.286 103 V C 0.721 176.866 176.094 0.086 0.000 1.044 103 V CA 0.046 62.496 62.300 0.249 0.000 1.026 103 V CB 1.379 33.302 31.823 0.167 0.000 0.981 103 V HN 0.116 nan 8.190 nan 0.000 0.480 104 T N 3.973 118.592 114.554 0.108 0.000 2.834 104 T HA 0.483 4.831 4.350 -0.004 0.000 0.298 104 T C 1.118 175.788 174.700 -0.050 0.000 0.966 104 T CA 0.900 63.058 62.100 0.096 0.000 1.141 104 T CB 0.187 69.231 68.868 0.293 0.000 0.905 104 T HN 1.391 nan 8.240 nan 0.000 0.535 105 G N 4.551 113.153 108.800 -0.331 0.000 2.339 105 G HA2 -0.157 3.801 3.960 -0.004 0.000 0.209 105 G HA3 -0.157 3.801 3.960 -0.004 0.000 0.209 105 G C 0.148 174.894 174.900 -0.258 0.000 1.015 105 G CA -0.185 44.555 45.100 -0.599 0.000 0.635 105 G HN 0.777 nan 8.290 nan 0.000 0.499 106 I N 2.795 123.284 120.570 -0.135 0.000 2.301 106 I HA 0.554 4.722 4.170 -0.004 0.000 0.292 106 I C 1.234 177.303 176.117 -0.080 0.000 1.046 106 I CA 0.243 61.493 61.300 -0.083 0.000 1.282 106 I CB 1.172 39.150 38.000 -0.037 0.000 1.409 106 I HN 0.283 nan 8.210 nan 0.000 0.484 107 G N 6.483 115.231 108.800 -0.087 0.000 3.008 107 G HA2 0.410 4.368 3.960 -0.004 0.000 0.181 107 G HA3 0.410 4.368 3.960 -0.004 0.000 0.181 107 G C -2.187 172.663 174.900 -0.084 0.000 1.309 107 G CA -0.660 44.387 45.100 -0.088 0.000 1.009 107 G HN 0.294 nan 8.290 nan 0.000 0.584 108 P HA -0.021 nan 4.420 nan 0.000 0.213 108 P C 2.287 179.534 177.300 -0.088 0.000 1.170 108 P CA 2.007 65.043 63.100 -0.107 0.000 0.893 108 P CB 0.073 31.690 31.700 -0.138 0.000 0.784 109 S N -0.064 115.587 115.700 -0.081 0.000 2.353 109 S HA -0.213 4.255 4.470 -0.004 0.000 0.222 109 S C 2.111 176.679 174.600 -0.053 0.000 1.035 109 S CA 1.620 59.781 58.200 -0.065 0.000 1.025 109 S CB -1.376 61.789 63.200 -0.059 0.000 0.902 109 S HN 0.147 nan 8.310 nan 0.000 0.440 110 A N 1.704 124.492 122.820 -0.053 0.000 1.908 110 A HA 0.022 4.339 4.320 -0.004 0.000 0.218 110 A C 2.391 179.954 177.584 -0.035 0.000 1.181 110 A CA 1.905 53.916 52.037 -0.044 0.000 0.627 110 A CB -1.211 17.759 19.000 -0.050 0.000 0.818 110 A HN 0.545 nan 8.150 nan 0.000 0.445 111 A N -0.374 122.424 122.820 -0.037 0.000 1.933 111 A HA -0.188 4.130 4.320 -0.004 0.000 0.218 111 A C 2.250 179.822 177.584 -0.020 0.000 1.175 111 A CA 1.838 53.863 52.037 -0.020 0.000 0.628 111 A CB -0.510 18.480 19.000 -0.018 0.000 0.814 111 A HN 0.595 nan 8.150 nan 0.000 0.444 112 R N -0.104 120.374 120.500 -0.035 0.000 2.081 112 R HA -0.141 4.197 4.340 -0.004 0.000 0.235 112 R C 2.033 178.316 176.300 -0.028 0.000 1.131 112 R CA 1.893 57.971 56.100 -0.036 0.000 0.960 112 R CB -0.227 30.043 30.300 -0.050 0.000 0.856 112 R HN 0.522 nan 8.270 nan 0.000 0.436 113 K N 0.224 120.607 120.400 -0.028 0.000 2.062 113 K HA -0.055 4.262 4.320 -0.004 0.000 0.205 113 K C 2.119 178.707 176.600 -0.020 0.000 1.051 113 K CA 1.225 57.498 56.287 -0.023 0.000 0.941 113 K CB -0.088 32.398 32.500 -0.024 0.000 0.719 113 K HN 0.182 nan 8.250 nan 0.000 0.440 114 L N 0.664 121.876 121.223 -0.019 0.000 2.191 114 L HA -0.172 4.166 4.340 -0.004 0.000 0.212 114 L C 2.228 179.089 176.870 -0.015 0.000 1.103 114 L CA 0.731 55.562 54.840 -0.016 0.000 0.769 114 L CB -0.325 41.726 42.059 -0.013 0.000 0.908 114 L HN -0.003 nan 8.230 nan 0.000 0.438 115 V N -0.942 118.964 119.914 -0.013 0.000 2.446 115 V HA -0.198 3.920 4.120 -0.004 0.000 0.244 115 V C 2.083 178.168 176.094 -0.014 0.000 1.039 115 V CA 1.435 63.728 62.300 -0.012 0.000 1.045 115 V CB -0.323 31.496 31.823 -0.006 0.000 0.681 115 V HN 0.354 nan 8.190 nan 0.000 0.459 116 D N 0.511 120.901 120.400 -0.015 0.000 2.158 116 D HA -0.181 4.456 4.640 -0.004 0.000 0.197 116 D C 1.792 178.083 176.300 -0.015 0.000 0.995 116 D CA 1.303 55.295 54.000 -0.015 0.000 0.846 116 D CB -0.074 40.716 40.800 -0.016 0.000 0.941 116 D HN 0.557 nan 8.370 nan 0.000 0.456 117 E N -0.881 119.310 120.200 -0.016 0.000 2.359 117 E HA 0.272 4.620 4.350 -0.004 0.000 0.187 117 E C 1.148 177.737 176.600 -0.018 0.000 1.081 117 E CA 0.217 56.607 56.400 -0.016 0.000 0.929 117 E CB 0.266 29.956 29.700 -0.016 0.000 1.086 117 E HN 0.280 nan 8.360 nan 0.000 0.462 118 G N 1.409 110.197 108.800 -0.019 0.000 2.205 118 G HA2 -0.315 3.642 3.960 -0.004 0.000 0.261 118 G HA3 -0.315 3.642 3.960 -0.004 0.000 0.261 118 G C 0.327 175.210 174.900 -0.028 0.000 0.980 118 G CA -0.080 45.007 45.100 -0.023 0.000 0.632 118 G HN 0.314 nan 8.290 nan 0.000 0.533 119 I N 0.623 121.177 120.570 -0.027 0.000 2.396 119 I HA 0.344 4.512 4.170 -0.004 0.000 0.289 119 I C 1.187 177.284 176.117 -0.033 0.000 1.056 119 I CA 0.101 61.382 61.300 -0.032 0.000 1.365 119 I CB 1.280 39.264 38.000 -0.027 0.000 1.407 119 I HN 0.099 nan 8.210 nan 0.000 0.509 120 K N 2.647 123.016 120.400 -0.052 0.000 2.567 120 K HA 0.116 4.434 4.320 -0.004 0.000 0.199 120 K C 0.765 177.290 176.600 -0.125 0.000 1.412 120 K CA 0.162 56.409 56.287 -0.067 0.000 1.020 120 K CB 0.625 33.078 32.500 -0.077 0.000 1.487 120 K HN 0.743 nan 8.250 nan 0.000 0.531 121 T N -0.987 113.473 114.554 -0.157 0.000 2.880 121 T HA 0.222 4.570 4.350 -0.004 0.000 0.279 121 T C 1.107 175.711 174.700 -0.161 0.000 0.990 121 T CA -0.712 61.237 62.100 -0.252 0.000 0.938 121 T CB 0.865 69.597 68.868 -0.225 0.000 1.206 121 T HN -0.140 nan 8.240 nan 0.000 0.573 122 L N 0.427 121.540 121.223 -0.184 0.000 2.005 122 L HA 0.086 4.424 4.340 -0.004 0.000 0.207 122 L C 2.877 179.687 176.870 -0.100 0.000 1.072 122 L CA 1.706 56.469 54.840 -0.129 0.000 0.744 122 L CB -1.177 40.794 42.059 -0.147 0.000 0.895 122 L HN 0.771 nan 8.230 nan 0.000 0.433 123 E N -0.225 119.918 120.200 -0.094 0.000 2.097 123 E HA -0.261 4.087 4.350 -0.004 0.000 0.196 123 E C 1.837 178.399 176.600 -0.064 0.000 1.000 123 E CA 1.523 57.881 56.400 -0.070 0.000 0.804 123 E CB -0.087 29.575 29.700 -0.064 0.000 0.740 123 E HN 0.483 nan 8.360 nan 0.000 0.454 124 D N 0.133 120.491 120.400 -0.071 0.000 2.116 124 D HA -0.172 4.466 4.640 -0.004 0.000 0.193 124 D C 1.951 178.221 176.300 -0.050 0.000 0.998 124 D CA 0.603 54.568 54.000 -0.058 0.000 0.836 124 D CB -0.255 40.507 40.800 -0.063 0.000 0.951 124 D HN 0.090 nan 8.370 nan 0.000 0.449 125 L N 0.634 121.824 121.223 -0.055 0.000 2.046 125 L HA -0.053 4.285 4.340 -0.004 0.000 0.208 125 L C 1.934 178.775 176.870 -0.048 0.000 1.077 125 L CA 1.549 56.361 54.840 -0.048 0.000 0.747 125 L CB -0.144 41.883 42.059 -0.052 0.000 0.896 125 L HN -0.075 nan 8.230 nan 0.000 0.432 126 R N -0.790 119.677 120.500 -0.055 0.000 2.339 126 R HA -0.059 4.279 4.340 -0.004 0.000 0.199 126 R C 1.150 177.425 176.300 -0.043 0.000 1.018 126 R CA 0.571 56.639 56.100 -0.052 0.000 1.036 126 R CB -0.068 30.199 30.300 -0.055 0.000 0.899 126 R HN 0.341 nan 8.270 nan 0.000 0.473 127 K N -0.354 120.023 120.400 -0.039 0.000 2.413 127 K HA 0.129 4.447 4.320 -0.004 0.000 0.204 127 K C -0.187 176.395 176.600 -0.029 0.000 1.041 127 K CA 0.041 56.309 56.287 -0.033 0.000 1.082 127 K CB 0.764 33.244 32.500 -0.033 0.000 0.871 127 K HN 0.033 nan 8.250 nan 0.000 0.535 128 N N 0.611 119.293 118.700 -0.030 0.000 2.547 128 N HA 0.049 4.787 4.740 -0.004 0.000 0.285 128 N C -0.143 175.354 175.510 -0.022 0.000 1.600 128 N CA -0.103 52.932 53.050 -0.025 0.000 0.872 128 N CB 0.795 39.267 38.487 -0.025 0.000 1.412 128 N HN 0.063 nan 8.380 nan 0.000 0.489 129 E N 0.716 120.902 120.200 -0.024 0.000 2.267 129 E HA -0.209 4.139 4.350 -0.004 0.000 0.197 129 E C 0.730 177.324 176.600 -0.010 0.000 0.998 129 E CA 1.062 57.450 56.400 -0.020 0.000 0.830 129 E CB -0.015 29.672 29.700 -0.023 0.000 0.751 129 E HN 0.602 nan 8.360 nan 0.000 0.491 130 D N 0.754 121.147 120.400 -0.011 0.000 2.392 130 D HA -0.153 4.484 4.640 -0.004 0.000 0.228 130 D C 1.241 177.538 176.300 -0.005 0.000 1.003 130 D CA 0.670 54.666 54.000 -0.007 0.000 0.917 130 D CB 0.032 40.826 40.800 -0.009 0.000 0.890 130 D HN 0.174 nan 8.370 nan 0.000 0.532 131 K N -0.139 120.257 120.400 -0.008 0.000 2.365 131 K HA 0.223 4.540 4.320 -0.004 0.000 0.195 131 K C 1.018 177.615 176.600 -0.006 0.000 1.079 131 K CA -0.150 56.132 56.287 -0.008 0.000 0.979 131 K CB 0.947 33.439 32.500 -0.013 0.000 0.929 131 K HN 0.103 nan 8.250 nan 0.000 0.523 132 L N 2.862 124.082 121.223 -0.004 0.000 2.453 132 L HA 0.090 4.428 4.340 -0.004 0.000 0.261 132 L C 0.276 177.156 176.870 0.018 0.000 1.179 132 L CA -0.662 54.178 54.840 -0.000 0.000 0.813 132 L CB 0.208 42.264 42.059 -0.005 0.000 1.110 132 L HN 0.209 nan 8.230 nan 0.000 0.466 133 N N -1.393 117.324 118.700 0.028 0.000 2.491 133 N HA 0.055 4.793 4.740 -0.004 0.000 0.279 133 N C 0.659 176.232 175.510 0.105 0.000 1.236 133 N CA -0.487 52.601 53.050 0.063 0.000 0.982 133 N CB 0.177 38.700 38.487 0.060 0.000 1.194 133 N HN 0.521 nan 8.380 nan 0.000 0.582 134 H N -0.785 118.307 119.070 0.037 0.000 2.265 134 H HA -0.218 4.336 4.556 -0.004 0.000 0.295 134 H C 1.835 177.209 175.328 0.077 0.000 1.084 134 H CA 2.623 58.693 56.048 0.037 0.000 1.261 134 H CB -0.803 28.975 29.762 0.027 0.000 1.360 134 H HN 0.824 nan 8.280 nan 0.000 0.487 135 H N -0.260 118.694 119.070 -0.192 0.000 2.265 135 H HA -0.190 4.364 4.556 -0.004 0.000 0.295 135 H C 2.359 177.602 175.328 -0.143 0.000 1.084 135 H CA 1.869 57.791 56.048 -0.211 0.000 1.261 135 H CB 0.079 29.785 29.762 -0.092 0.000 1.360 135 H HN 0.527 nan 8.280 nan 0.000 0.487 136 Q N -0.182 119.675 119.800 0.096 0.000 2.197 136 Q HA -0.166 4.172 4.340 -0.004 0.000 0.207 136 Q C 2.452 178.453 176.000 0.001 0.000 0.984 136 Q CA 1.205 57.020 55.803 0.020 0.000 0.869 136 Q CB 0.039 28.766 28.738 -0.019 0.000 0.906 136 Q HN 0.487 nan 8.270 nan 0.000 0.426 137 R N 0.138 120.627 120.500 -0.019 0.000 2.062 137 R HA -0.058 4.280 4.340 -0.004 0.000 0.229 137 R C 2.218 178.445 176.300 -0.121 0.000 1.128 137 R CA 0.916 56.986 56.100 -0.049 0.000 0.960 137 R CB -0.235 30.065 30.300 0.001 0.000 0.855 137 R HN 0.278 nan 8.270 nan 0.000 0.432 138 I N 0.394 120.866 120.570 -0.163 0.000 2.286 138 I HA -0.133 4.034 4.170 -0.004 0.000 0.248 138 I C 2.471 178.454 176.117 -0.224 0.000 1.115 138 I CA 1.464 62.638 61.300 -0.210 0.000 1.392 138 I CB -1.711 36.172 38.000 -0.195 0.000 1.065 138 I HN 0.235 nan 8.210 nan 0.000 0.418 139 G N 1.410 110.148 108.800 -0.105 0.000 2.459 139 G HA2 -0.272 3.686 3.960 -0.004 0.000 0.217 139 G HA3 -0.272 3.686 3.960 -0.004 0.000 0.217 139 G C 1.735 176.581 174.900 -0.089 0.000 1.183 139 G CA 0.753 45.796 45.100 -0.095 0.000 0.776 139 G HN 0.345 nan 8.290 nan 0.000 0.552 140 L N 0.797 121.988 121.223 -0.053 0.000 2.127 140 L HA 0.046 4.384 4.340 -0.004 0.000 0.211 140 L C 2.529 179.321 176.870 -0.130 0.000 1.089 140 L CA 2.393 57.206 54.840 -0.044 0.000 0.757 140 L CB -0.486 41.534 42.059 -0.064 0.000 0.899 140 L HN 0.269 nan 8.230 nan 0.000 0.434 141 K N -1.457 118.767 120.400 -0.295 0.000 2.148 141 K HA -0.147 4.171 4.320 -0.004 0.000 0.204 141 K C 0.345 176.570 176.600 -0.626 0.000 1.050 141 K CA 1.411 57.387 56.287 -0.519 0.000 0.942 141 K CB -0.086 31.943 32.500 -0.784 0.000 0.724 141 K HN 0.503 nan 8.250 nan 0.000 0.446 142 Y N -0.919 119.194 120.300 -0.311 0.000 2.699 142 Y HA 0.139 4.687 4.550 -0.003 0.000 0.282 142 Y C 0.571 176.314 175.900 -0.262 0.000 1.058 142 Y CA -0.903 56.974 58.100 -0.371 0.000 1.194 142 Y CB 0.144 38.102 38.460 -0.837 0.000 1.193 142 Y HN -0.014 nan 8.280 nan 0.000 0.562 143 F N 1.359 121.251 119.950 -0.097 0.000 2.161 143 F HA -0.189 4.336 4.527 -0.003 0.000 0.300 143 F C 1.628 177.468 175.800 0.067 0.000 1.089 143 F CA 1.915 59.902 58.000 -0.023 0.000 1.282 143 F CB 0.366 39.353 39.000 -0.021 0.000 1.010 143 F HN 0.126 nan 8.300 nan 0.000 0.485 144 E N -0.100 120.238 120.200 0.230 0.000 2.076 144 E HA -0.140 4.207 4.350 -0.004 0.000 0.190 144 E C 1.827 178.510 176.600 0.138 0.000 0.979 144 E CA 1.336 57.840 56.400 0.174 0.000 0.807 144 E CB -0.300 29.515 29.700 0.193 0.000 0.761 144 E HN 0.294 nan 8.360 nan 0.000 0.454 145 D N -0.322 120.207 120.400 0.215 0.000 2.149 145 D HA -0.084 4.554 4.640 -0.004 0.000 0.201 145 D C 1.048 177.527 176.300 0.298 0.000 0.972 145 D CA 0.654 54.807 54.000 0.254 0.000 0.835 145 D CB -0.105 40.903 40.800 0.347 0.000 0.966 145 D HN 0.102 nan 8.370 nan 0.000 0.476 146 F N 1.339 121.280 119.950 -0.015 0.000 2.771 146 F HA 0.006 4.531 4.527 -0.003 0.000 0.299 146 F C 2.104 177.817 175.800 -0.145 0.000 1.177 146 F CA 0.373 58.322 58.000 -0.084 0.000 1.450 146 F CB -0.037 38.915 39.000 -0.081 0.000 1.114 146 F HN -0.079 nan 8.300 nan 0.000 0.587 147 E N 0.394 120.601 120.200 0.012 0.000 2.075 147 E HA -0.023 4.325 4.350 -0.004 0.000 0.190 147 E C 0.774 177.353 176.600 -0.036 0.000 0.969 147 E CA 0.273 56.627 56.400 -0.075 0.000 0.815 147 E CB -0.177 29.461 29.700 -0.103 0.000 0.776 147 E HN 0.273 nan 8.360 nan 0.000 0.457 148 K N 1.805 122.206 120.400 0.001 0.000 2.561 148 K HA 0.006 4.324 4.320 -0.004 0.000 0.280 148 K C 0.479 177.064 176.600 -0.024 0.000 0.975 148 K CA 0.477 56.766 56.287 0.002 0.000 1.024 148 K CB 0.502 33.018 32.500 0.027 0.000 0.883 148 K HN -0.046 nan 8.250 nan 0.000 0.496 149 R N 2.112 122.598 120.500 -0.023 0.000 2.457 149 R HA 0.303 4.641 4.340 -0.004 0.000 0.284 149 R C 0.104 176.383 176.300 -0.034 0.000 1.024 149 R CA -0.664 55.415 56.100 -0.035 0.000 1.025 149 R CB 0.654 30.938 30.300 -0.027 0.000 1.063 149 R HN 0.491 nan 8.270 nan 0.000 0.493 150 I N 4.807 125.351 120.570 -0.044 0.000 2.352 150 I HA 0.180 4.348 4.170 -0.004 0.000 0.290 150 I C -1.738 174.366 176.117 -0.022 0.000 1.036 150 I CA -2.139 59.135 61.300 -0.045 0.000 1.336 150 I CB 1.027 38.993 38.000 -0.057 0.000 1.407 150 I HN 0.256 nan 8.210 nan 0.000 0.497 151 P HA 0.026 nan 4.420 nan 0.000 0.272 151 P C 0.380 177.693 177.300 0.021 0.000 1.240 151 P CA -0.442 62.651 63.100 -0.011 0.000 0.791 151 P CB 0.911 32.595 31.700 -0.027 0.000 0.978 152 R N 1.417 121.943 120.500 0.043 0.000 2.193 152 R HA -0.152 4.186 4.340 -0.004 0.000 0.229 152 R C 1.952 178.332 176.300 0.134 0.000 1.110 152 R CA 1.806 57.972 56.100 0.110 0.000 0.988 152 R CB -0.225 30.099 30.300 0.040 0.000 0.871 152 R HN 0.645 nan 8.270 nan 0.000 0.458 153 E N -0.749 119.478 120.200 0.046 0.000 2.122 153 E HA -0.105 4.243 4.350 -0.004 0.000 0.190 153 E C 1.453 178.037 176.600 -0.026 0.000 0.977 153 E CA 0.466 56.877 56.400 0.020 0.000 0.820 153 E CB -0.294 29.399 29.700 -0.012 0.000 0.770 153 E HN 0.321 nan 8.360 nan 0.000 0.462 154 E N 0.232 120.389 120.200 -0.072 0.000 2.204 154 E HA -0.110 4.238 4.350 -0.004 0.000 0.195 154 E C 2.037 178.577 176.600 -0.100 0.000 0.990 154 E CA 0.902 57.219 56.400 -0.138 0.000 0.821 154 E CB -0.004 29.579 29.700 -0.195 0.000 0.750 154 E HN 0.319 nan 8.360 nan 0.000 0.477 155 M N 0.065 119.625 119.600 -0.067 0.000 2.229 155 M HA -0.096 4.382 4.480 -0.004 0.000 0.264 155 M C 2.188 178.326 176.300 -0.271 0.000 1.063 155 M CA 1.114 56.306 55.300 -0.180 0.000 1.114 155 M CB -0.532 31.978 32.600 -0.150 0.000 1.387 155 M HN 0.161 nan 8.290 nan 0.000 0.420 156 L N -0.421 120.756 121.223 -0.077 0.000 2.044 156 L HA -0.205 4.133 4.340 -0.004 0.000 0.205 156 L C 2.544 179.365 176.870 -0.082 0.000 1.075 156 L CA 1.099 55.920 54.840 -0.032 0.000 0.747 156 L CB -0.679 41.427 42.059 0.079 0.000 0.903 156 L HN 0.332 nan 8.230 nan 0.000 0.435 157 Q N -0.470 119.280 119.800 -0.082 0.000 2.124 157 Q HA -0.204 4.134 4.340 -0.004 0.000 0.202 157 Q C 2.278 178.191 176.000 -0.144 0.000 0.977 157 Q CA 1.461 57.206 55.803 -0.097 0.000 0.850 157 Q CB -0.199 28.484 28.738 -0.092 0.000 0.901 157 Q HN 0.548 nan 8.270 nan 0.000 0.429 158 M N 0.342 119.863 119.600 -0.130 0.000 2.099 158 M HA -0.208 4.270 4.480 -0.004 0.000 0.262 158 M C 2.393 178.570 176.300 -0.204 0.000 1.067 158 M CA 1.454 56.680 55.300 -0.122 0.000 1.124 158 M CB -0.266 32.362 32.600 0.047 0.000 1.353 158 M HN 0.221 nan 8.290 nan 0.000 0.410 159 Q N 0.397 120.080 119.800 -0.196 0.000 2.124 159 Q HA -0.240 4.098 4.340 -0.004 0.000 0.202 159 Q C 1.459 177.373 176.000 -0.144 0.000 0.977 159 Q CA 1.804 57.499 55.803 -0.179 0.000 0.850 159 Q CB -0.026 28.583 28.738 -0.214 0.000 0.901 159 Q HN 0.375 nan 8.270 nan 0.000 0.429 160 D N 0.284 120.599 120.400 -0.141 0.000 2.097 160 D HA -0.143 4.495 4.640 -0.004 0.000 0.195 160 D C 1.844 178.047 176.300 -0.163 0.000 0.989 160 D CA 1.343 55.272 54.000 -0.118 0.000 0.827 160 D CB -0.174 40.569 40.800 -0.095 0.000 0.966 160 D HN 0.366 nan 8.370 nan 0.000 0.456 161 I N -0.256 120.154 120.570 -0.267 0.000 2.179 161 I HA -0.234 3.934 4.170 -0.004 0.000 0.242 161 I C 2.428 178.361 176.117 -0.305 0.000 1.088 161 I CA 0.543 61.631 61.300 -0.354 0.000 1.357 161 I CB -0.267 37.329 38.000 -0.674 0.000 1.051 161 I HN -0.034 nan 8.210 nan 0.000 0.409 162 V N 0.677 120.411 119.914 -0.299 0.000 2.261 162 V HA -0.281 3.836 4.120 -0.004 0.000 0.246 162 V C 2.442 178.474 176.094 -0.102 0.000 1.047 162 V CA 1.634 63.839 62.300 -0.160 0.000 1.015 162 V CB -0.593 31.183 31.823 -0.077 0.000 0.642 162 V HN 0.269 nan 8.190 nan 0.000 0.446 163 L N 0.460 121.632 121.223 -0.086 0.000 1.989 163 L HA -0.157 4.181 4.340 -0.004 0.000 0.211 163 L C 2.271 179.120 176.870 -0.034 0.000 1.071 163 L CA 1.997 56.811 54.840 -0.043 0.000 0.749 163 L CB -1.128 40.913 42.059 -0.031 0.000 0.890 163 L HN 0.363 nan 8.230 nan 0.000 0.431 164 N N -0.398 118.269 118.700 -0.054 0.000 2.013 164 N HA -0.185 4.552 4.740 -0.004 0.000 0.195 164 N C 1.699 177.191 175.510 -0.029 0.000 1.051 164 N CA 1.483 54.509 53.050 -0.040 0.000 0.851 164 N CB -0.430 38.023 38.487 -0.057 0.000 1.044 164 N HN 0.288 nan 8.380 nan 0.000 0.422 165 E N 0.475 120.643 120.200 -0.053 0.000 2.160 165 E HA -0.105 4.242 4.350 -0.004 0.000 0.195 165 E C 2.088 178.683 176.600 -0.009 0.000 0.991 165 E CA 0.433 56.811 56.400 -0.036 0.000 0.810 165 E CB -0.484 29.180 29.700 -0.060 0.000 0.742 165 E HN 0.146 nan 8.360 nan 0.000 0.466 166 V N 2.335 122.239 119.914 -0.018 0.000 2.343 166 V HA -0.287 3.831 4.120 -0.004 0.000 0.247 166 V C 2.496 178.679 176.094 0.149 0.000 1.051 166 V CA 2.389 64.693 62.300 0.007 0.000 1.036 166 V CB -0.446 31.348 31.823 -0.049 0.000 0.654 166 V HN 0.393 nan 8.190 nan 0.000 0.451 167 K N -0.096 120.367 120.400 0.104 0.000 2.116 167 K HA -0.122 4.196 4.320 -0.004 0.000 0.203 167 K C 2.075 178.726 176.600 0.085 0.000 1.052 167 K CA 1.117 57.471 56.287 0.112 0.000 0.952 167 K CB -0.365 32.172 32.500 0.061 0.000 0.729 167 K HN 0.267 nan 8.250 nan 0.000 0.446 168 K N 0.663 121.096 120.400 0.054 0.000 2.127 168 K HA -0.166 4.151 4.320 -0.004 0.000 0.208 168 K C 2.114 178.745 176.600 0.051 0.000 1.047 168 K CA 1.495 57.804 56.287 0.037 0.000 0.927 168 K CB -0.231 32.280 32.500 0.018 0.000 0.716 168 K HN 0.125 nan 8.250 nan 0.000 0.450 169 L N 0.418 121.691 121.223 0.085 0.000 2.068 169 L HA 0.023 4.360 4.340 -0.004 0.000 0.204 169 L C 0.270 177.201 176.870 0.101 0.000 1.076 169 L CA 1.497 56.396 54.840 0.100 0.000 0.753 169 L CB 0.357 42.504 42.059 0.146 0.000 0.910 169 L HN 0.043 nan 8.230 nan 0.000 0.439 170 D N -2.587 117.903 120.400 0.150 0.000 2.931 170 D HA 0.186 4.824 4.640 -0.004 0.000 0.215 170 D C -2.363 173.977 176.300 0.067 0.000 1.297 170 D CA -1.189 52.836 54.000 0.041 0.000 0.892 170 D CB 2.196 42.904 40.800 -0.154 0.000 1.642 170 D HN -0.184 nan 8.370 nan 0.000 0.560 171 P HA -0.020 nan 4.420 nan 0.000 0.221 171 P C 0.729 178.020 177.300 -0.015 0.000 1.150 171 P CA 0.633 63.743 63.100 0.016 0.000 0.800 171 P CB 0.432 32.128 31.700 -0.006 0.000 0.787 172 E N -1.582 118.558 120.200 -0.101 0.000 2.512 172 E HA -0.039 4.309 4.350 -0.004 0.000 0.195 172 E C -0.056 176.448 176.600 -0.159 0.000 1.083 172 E CA 0.198 56.470 56.400 -0.212 0.000 0.873 172 E CB -0.457 28.985 29.700 -0.430 0.000 0.897 172 E HN 0.481 nan 8.360 nan 0.000 0.514 173 Y N 0.222 120.547 120.300 0.043 0.000 2.316 173 Y HA 0.282 4.830 4.550 -0.004 0.000 0.331 173 Y C 0.739 176.654 175.900 0.024 0.000 1.083 173 Y CA -0.511 57.640 58.100 0.084 0.000 1.206 173 Y CB 0.958 39.481 38.460 0.106 0.000 1.195 173 Y HN -0.184 nan 8.280 nan 0.000 0.497 174 I N 4.009 124.711 120.570 0.219 0.000 2.382 174 I HA 0.427 4.595 4.170 -0.004 0.000 0.285 174 I C -0.499 175.686 176.117 0.113 0.000 1.007 174 I CA -0.500 60.858 61.300 0.097 0.000 1.142 174 I CB 1.101 39.095 38.000 -0.011 0.000 1.289 174 I HN 0.589 nan 8.210 nan 0.000 0.453 175 A N 4.403 127.273 122.820 0.084 0.000 2.317 175 A HA 0.871 5.189 4.320 -0.004 0.000 0.327 175 A C -0.319 177.326 177.584 0.102 0.000 1.178 175 A CA -0.380 51.701 52.037 0.072 0.000 0.817 175 A CB 0.922 19.935 19.000 0.022 0.000 1.189 175 A HN 0.617 nan 8.150 nan 0.000 0.489 176 T N 1.607 116.240 114.554 0.131 0.000 3.066 176 T HA 0.243 4.591 4.350 -0.004 0.000 0.318 176 T C -0.546 174.256 174.700 0.170 0.000 0.979 176 T CA -0.365 61.836 62.100 0.167 0.000 1.025 176 T CB 1.034 70.048 68.868 0.244 0.000 1.002 176 T HN 0.973 nan 8.240 nan 0.000 0.453 177 V N 4.515 124.511 119.914 0.136 0.000 2.324 177 V HA 0.109 4.226 4.120 -0.004 0.000 0.244 177 V C 0.849 177.076 176.094 0.221 0.000 1.144 177 V CA 0.090 62.458 62.300 0.112 0.000 1.158 177 V CB -1.999 29.760 31.823 -0.107 0.000 1.254 177 V HN 1.107 nan 8.190 nan 0.000 0.492 178 C N 5.001 124.458 119.300 0.263 0.000 1.329 178 C HA 0.791 5.249 4.460 -0.004 0.000 0.185 178 C C 1.946 176.993 174.990 0.094 0.000 3.053 178 C CA 0.420 59.574 59.018 0.226 0.000 1.815 178 C CB -0.780 27.159 27.740 0.332 0.000 2.205 178 C HN 1.347 nan 8.230 nan 0.000 0.253 179 G N 0.519 109.267 108.800 -0.087 0.000 2.531 179 G HA2 -0.317 3.641 3.960 -0.004 0.000 0.274 179 G HA3 -0.317 3.641 3.960 -0.004 0.000 0.274 179 G C 0.976 175.821 174.900 -0.093 0.000 1.159 179 G CA 1.384 46.356 45.100 -0.213 0.000 0.969 179 G HN 1.499 nan 8.290 nan 0.000 0.554 180 S N -0.530 115.136 115.700 -0.056 0.000 2.470 180 S HA 0.265 4.733 4.470 -0.004 0.000 0.225 180 S C 2.090 176.704 174.600 0.022 0.000 1.006 180 S CA 1.522 59.702 58.200 -0.034 0.000 0.934 180 S CB -0.074 63.103 63.200 -0.038 0.000 0.778 180 S HN 1.096 nan 8.310 nan 0.000 0.517 181 F N 2.913 122.821 119.950 -0.070 0.000 2.084 181 F HA 0.158 4.682 4.527 -0.004 0.000 0.296 181 F C 2.634 178.413 175.800 -0.034 0.000 1.111 181 F CA 1.496 59.470 58.000 -0.045 0.000 1.224 181 F CB -0.397 38.587 39.000 -0.028 0.000 0.991 181 F HN 0.118 nan 8.300 nan 0.000 0.471 182 R N 0.393 120.963 120.500 0.117 0.000 2.139 182 R HA -0.168 4.170 4.340 -0.004 0.000 0.243 182 R C 2.245 178.485 176.300 -0.099 0.000 1.145 182 R CA 1.601 57.712 56.100 0.018 0.000 0.976 182 R CB -0.228 30.129 30.300 0.096 0.000 0.866 182 R HN 0.277 nan 8.270 nan 0.000 0.449 183 R N -1.102 119.334 120.500 -0.106 0.000 2.280 183 R HA 0.012 4.350 4.340 -0.004 0.000 0.207 183 R C 0.863 177.067 176.300 -0.160 0.000 1.043 183 R CA 0.769 56.789 56.100 -0.133 0.000 1.006 183 R CB 0.220 30.443 30.300 -0.128 0.000 0.885 183 R HN 0.517 nan 8.270 nan 0.000 0.467 184 G N 0.258 108.925 108.800 -0.222 0.000 2.140 184 G HA2 -0.237 3.720 3.960 -0.004 0.000 0.211 184 G HA3 -0.237 3.720 3.960 -0.004 0.000 0.211 184 G C 0.052 174.838 174.900 -0.188 0.000 1.013 184 G CA -0.092 44.864 45.100 -0.240 0.000 0.705 184 G HN 0.491 nan 8.290 nan 0.000 0.508 185 A N -0.316 122.407 122.820 -0.162 0.000 2.407 185 A HA 0.690 5.008 4.320 -0.004 0.000 0.248 185 A C 1.184 178.721 177.584 -0.078 0.000 1.082 185 A CA 1.014 52.994 52.037 -0.095 0.000 0.785 185 A CB 0.555 19.521 19.000 -0.056 0.000 1.020 185 A HN 0.872 nan 8.150 nan 0.000 0.489 186 E N 0.779 120.948 120.200 -0.052 0.000 2.427 186 E HA 0.018 4.366 4.350 -0.004 0.000 0.196 186 E C 0.361 176.955 176.600 -0.009 0.000 1.028 186 E CA 1.078 57.458 56.400 -0.034 0.000 0.864 186 E CB 0.008 29.689 29.700 -0.031 0.000 0.813 186 E HN 0.711 nan 8.360 nan 0.000 0.514 187 S N -2.000 113.697 115.700 -0.005 0.000 2.570 187 S HA 0.756 5.224 4.470 -0.004 0.000 0.270 187 S C -0.669 173.936 174.600 0.008 0.000 1.149 187 S CA -0.971 57.231 58.200 0.004 0.000 0.837 187 S CB 1.890 65.084 63.200 -0.011 0.000 1.124 187 S HN -0.051 nan 8.310 nan 0.000 0.465 188 S N -0.267 115.436 115.700 0.004 0.000 2.569 188 S HA 0.736 5.204 4.470 -0.004 0.000 0.280 188 S C 0.965 175.534 174.600 -0.053 0.000 1.111 188 S CA -0.450 57.745 58.200 -0.009 0.000 0.887 188 S CB 1.640 64.859 63.200 0.031 0.000 1.095 188 S HN 1.067 nan 8.310 nan 0.000 0.476 189 G N 1.112 109.867 108.800 -0.074 0.000 2.439 189 G HA2 0.124 4.082 3.960 -0.004 0.000 0.212 189 G HA3 0.124 4.082 3.960 -0.004 0.000 0.212 189 G C -0.154 174.654 174.900 -0.153 0.000 1.199 189 G CA 0.582 45.617 45.100 -0.109 0.000 0.807 189 G HN 0.763 nan 8.290 nan 0.000 0.537 190 D N -1.248 119.064 120.400 -0.147 0.000 2.819 190 D HA 0.296 4.934 4.640 -0.004 0.000 0.232 190 D C -0.523 175.701 176.300 -0.127 0.000 1.160 190 D CA -0.881 53.016 54.000 -0.172 0.000 0.858 190 D CB 1.393 42.079 40.800 -0.190 0.000 1.610 190 D HN 0.152 nan 8.370 nan 0.000 0.481 191 M N 2.074 121.606 119.600 -0.113 0.000 2.266 191 M HA 0.157 4.635 4.480 -0.004 0.000 0.340 191 M C -1.103 175.189 176.300 -0.013 0.000 1.486 191 M CA 0.026 55.281 55.300 -0.074 0.000 1.209 191 M CB 0.122 32.685 32.600 -0.063 0.000 1.714 191 M HN 0.196 nan 8.290 nan 0.000 0.459 192 D N 5.461 125.861 120.400 0.001 0.000 2.280 192 D HA 0.312 4.950 4.640 -0.004 0.000 0.236 192 D C -0.805 175.705 176.300 0.351 0.000 1.082 192 D CA -0.059 54.029 54.000 0.146 0.000 0.834 192 D CB 2.219 42.846 40.800 -0.287 0.000 1.100 192 D HN 0.532 nan 8.370 nan 0.000 0.486 193 V N 2.697 122.860 119.914 0.415 0.000 2.444 193 V HA 0.450 4.568 4.120 -0.004 0.000 0.294 193 V C -0.964 175.188 176.094 0.096 0.000 1.022 193 V CA -0.814 61.625 62.300 0.232 0.000 0.850 193 V CB 1.543 33.434 31.823 0.114 0.000 0.992 193 V HN 0.297 nan 8.190 nan 0.000 0.426 194 L N 6.127 127.371 121.223 0.034 0.000 2.375 194 L HA 0.782 5.120 4.340 -0.004 0.000 0.271 194 L C -0.626 176.254 176.870 0.017 0.000 1.107 194 L CA 0.036 54.806 54.840 -0.118 0.000 0.806 194 L CB 1.495 43.507 42.059 -0.079 0.000 1.146 194 L HN 0.876 nan 8.230 nan 0.000 0.447 195 L N 3.361 124.600 121.223 0.025 0.000 2.445 195 L HA 0.746 5.083 4.340 -0.004 0.000 0.262 195 L C -0.796 176.183 176.870 0.182 0.000 0.974 195 L CA 0.156 55.042 54.840 0.077 0.000 0.822 195 L CB 2.336 44.382 42.059 -0.022 0.000 1.339 195 L HN 0.692 nan 8.230 nan 0.000 0.409 196 T N 2.541 117.247 114.554 0.252 0.000 2.894 196 T HA 0.531 4.879 4.350 -0.004 0.000 0.309 196 T C -2.078 172.858 174.700 0.392 0.000 1.208 196 T CA -0.381 61.907 62.100 0.313 0.000 1.016 196 T CB 0.782 69.800 68.868 0.250 0.000 1.192 196 T HN 0.738 nan 8.240 nan 0.000 0.491 197 H N 2.801 122.023 119.070 0.255 0.000 3.038 197 H HA 0.328 4.882 4.556 -0.003 0.000 0.362 197 H C -2.487 172.903 175.328 0.103 0.000 1.167 197 H CA -1.559 54.579 56.048 0.150 0.000 1.197 197 H CB 2.701 32.545 29.762 0.137 0.000 1.840 197 H HN 0.320 nan 8.280 nan 0.000 0.540 198 P HA -0.125 nan 4.420 nan 0.000 0.220 198 P C 0.873 178.233 177.300 0.099 0.000 1.144 198 P CA 1.077 64.113 63.100 -0.107 0.000 0.800 198 P CB 0.410 31.954 31.700 -0.260 0.000 0.772 199 N N -1.739 117.179 118.700 0.364 0.000 2.457 199 N HA -0.023 4.715 4.740 -0.004 0.000 0.180 199 N C 0.136 175.826 175.510 0.301 0.000 1.050 199 N CA 0.333 53.559 53.050 0.292 0.000 0.906 199 N CB -0.185 38.454 38.487 0.254 0.000 0.968 199 N HN 0.237 nan 8.380 nan 0.000 0.445 200 F N 1.417 121.445 119.950 0.131 0.000 2.385 200 F HA 0.281 4.806 4.527 -0.003 0.000 0.360 200 F C -0.266 175.562 175.800 0.047 0.000 1.122 200 F CA -0.300 57.743 58.000 0.072 0.000 1.090 200 F CB 0.785 39.837 39.000 0.087 0.000 1.150 200 F HN -0.214 nan 8.300 nan 0.000 0.472 201 T N 2.216 116.684 114.554 -0.144 0.000 2.762 201 T HA 0.093 4.441 4.350 -0.004 0.000 0.301 201 T C 0.553 175.093 174.700 -0.266 0.000 1.299 201 T CA -0.715 61.248 62.100 -0.229 0.000 1.005 201 T CB 1.698 70.527 68.868 -0.065 0.000 1.377 201 T HN 0.391 nan 8.240 nan 0.000 0.504 202 S N 1.021 116.597 115.700 -0.207 0.000 2.370 202 S HA -0.170 4.298 4.470 -0.004 0.000 0.226 202 S C 1.918 176.469 174.600 -0.081 0.000 1.033 202 S CA 1.918 60.025 58.200 -0.155 0.000 1.011 202 S CB -0.392 62.751 63.200 -0.096 0.000 0.852 202 S HN 0.887 nan 8.310 nan 0.000 0.457 203 E N 1.303 121.473 120.200 -0.050 0.000 2.418 203 E HA 0.051 4.399 4.350 -0.004 0.000 0.197 203 E C 1.045 177.648 176.600 0.006 0.000 1.026 203 E CA 0.410 56.801 56.400 -0.016 0.000 0.862 203 E CB -0.048 29.647 29.700 -0.008 0.000 0.799 203 E HN 0.279 nan 8.360 nan 0.000 0.518 204 S N 0.698 116.408 115.700 0.017 0.000 2.640 204 S HA 0.114 4.582 4.470 -0.004 0.000 0.262 204 S C 0.753 175.396 174.600 0.072 0.000 1.232 204 S CA -0.029 58.213 58.200 0.070 0.000 0.988 204 S CB 0.947 64.240 63.200 0.154 0.000 1.034 204 S HN 0.330 nan 8.310 nan 0.000 0.569 205 S N 0.075 115.828 115.700 0.088 0.000 2.754 205 S HA 0.423 4.891 4.470 -0.004 0.000 0.247 205 S C -0.718 173.929 174.600 0.079 0.000 1.031 205 S CA -0.672 57.568 58.200 0.067 0.000 1.014 205 S CB -0.516 62.708 63.200 0.040 0.000 0.918 205 S HN 0.738 nan 8.310 nan 0.000 0.519 206 K N 0.679 121.168 120.400 0.148 0.000 6.320 206 K HA -0.123 4.195 4.320 -0.004 0.000 0.744 206 K C -1.351 175.231 176.600 -0.030 0.000 1.766 206 K CA 0.141 56.492 56.287 0.107 0.000 1.669 206 K CB -0.734 31.808 32.500 0.069 0.000 2.014 206 K HN 0.404 nan 8.250 nan 0.000 0.322 207 Q N 3.205 122.926 119.800 -0.132 0.000 2.441 207 Q HA 0.143 4.481 4.340 -0.004 0.000 0.234 207 Q C -1.313 174.549 176.000 -0.229 0.000 1.078 207 Q CA -1.728 53.980 55.803 -0.158 0.000 0.907 207 Q CB 0.756 29.416 28.738 -0.130 0.000 1.269 207 Q HN 0.268 nan 8.270 nan 0.000 0.502 208 P HA -0.128 nan 4.420 nan 0.000 0.226 208 P C 0.106 177.345 177.300 -0.102 0.000 1.153 208 P CA 0.986 64.014 63.100 -0.120 0.000 0.777 208 P CB 0.501 32.161 31.700 -0.066 0.000 0.794 209 K N -0.350 119.994 120.400 -0.095 0.000 2.296 209 K HA 0.086 4.404 4.320 -0.004 0.000 0.200 209 K C 2.148 178.702 176.600 -0.077 0.000 1.048 209 K CA 0.489 56.731 56.287 -0.075 0.000 0.966 209 K CB -0.362 32.101 32.500 -0.062 0.000 0.754 209 K HN 0.176 nan 8.250 nan 0.000 0.466 210 L N 0.599 121.759 121.223 -0.105 0.000 2.191 210 L HA -0.184 4.154 4.340 -0.004 0.000 0.212 210 L C 2.172 179.024 176.870 -0.030 0.000 1.103 210 L CA 0.650 55.461 54.840 -0.050 0.000 0.769 210 L CB -0.189 41.818 42.059 -0.085 0.000 0.908 210 L HN 0.182 nan 8.230 nan 0.000 0.438 211 L N -1.128 120.036 121.223 -0.098 0.000 2.253 211 L HA 0.003 4.340 4.340 -0.004 0.000 0.205 211 L C 2.951 179.738 176.870 -0.139 0.000 1.078 211 L CA 1.997 56.764 54.840 -0.122 0.000 0.805 211 L CB -0.939 41.065 42.059 -0.091 0.000 0.963 211 L HN 0.284 nan 8.230 nan 0.000 0.459 212 H N -0.466 118.543 119.070 -0.101 0.000 2.352 212 H HA -0.157 4.397 4.556 -0.004 0.000 0.299 212 H C 2.300 177.568 175.328 -0.101 0.000 1.097 212 H CA 2.211 58.201 56.048 -0.096 0.000 1.311 212 H CB -0.712 29.016 29.762 -0.056 0.000 1.377 212 H HN 0.363 nan 8.280 nan 0.000 0.504 213 R N -0.263 120.196 120.500 -0.069 0.000 2.091 213 R HA -0.100 4.238 4.340 -0.004 0.000 0.238 213 R C 2.590 178.848 176.300 -0.069 0.000 1.136 213 R CA 1.492 57.569 56.100 -0.039 0.000 0.959 213 R CB -0.324 29.990 30.300 0.024 0.000 0.856 213 R HN 0.500 nan 8.270 nan 0.000 0.437 214 V N 0.165 119.997 119.914 -0.138 0.000 2.379 214 V HA -0.184 3.934 4.120 -0.004 0.000 0.245 214 V C 2.315 178.289 176.094 -0.201 0.000 1.044 214 V CA 1.446 63.626 62.300 -0.199 0.000 1.036 214 V CB -0.256 31.371 31.823 -0.327 0.000 0.664 214 V HN 0.113 nan 8.190 nan 0.000 0.453 215 V N -0.015 119.731 119.914 -0.280 0.000 2.261 215 V HA -0.263 3.855 4.120 -0.004 0.000 0.246 215 V C 2.426 178.393 176.094 -0.210 0.000 1.047 215 V CA 2.081 64.147 62.300 -0.390 0.000 1.015 215 V CB -0.713 30.721 31.823 -0.648 0.000 0.642 215 V HN 0.590 nan 8.190 nan 0.000 0.446 216 E N -0.352 119.764 120.200 -0.140 0.000 2.160 216 E HA -0.303 4.044 4.350 -0.004 0.000 0.195 216 E C 2.243 178.818 176.600 -0.043 0.000 0.991 216 E CA 1.363 57.721 56.400 -0.069 0.000 0.810 216 E CB -0.078 29.594 29.700 -0.047 0.000 0.742 216 E HN 0.528 nan 8.360 nan 0.000 0.466 217 Q N 0.702 120.472 119.800 -0.050 0.000 2.123 217 Q HA -0.052 4.286 4.340 -0.004 0.000 0.199 217 Q C 1.965 177.961 176.000 -0.008 0.000 0.966 217 Q CA 0.986 56.775 55.803 -0.024 0.000 0.845 217 Q CB -0.003 28.720 28.738 -0.025 0.000 0.907 217 Q HN 0.250 nan 8.270 nan 0.000 0.439 218 L N -0.153 121.061 121.223 -0.014 0.000 2.156 218 L HA -0.137 4.201 4.340 -0.004 0.000 0.208 218 L C 2.415 179.339 176.870 0.090 0.000 1.095 218 L CA 1.100 55.977 54.840 0.062 0.000 0.770 218 L CB -0.242 41.870 42.059 0.089 0.000 0.914 218 L HN 0.277 nan 8.230 nan 0.000 0.439 219 Q N -0.214 119.602 119.800 0.027 0.000 2.079 219 Q HA -0.237 4.101 4.340 -0.004 0.000 0.200 219 Q C 2.181 178.210 176.000 0.049 0.000 0.974 219 Q CA 1.310 57.137 55.803 0.041 0.000 0.840 219 Q CB -0.045 28.701 28.738 0.014 0.000 0.898 219 Q HN 0.330 nan 8.270 nan 0.000 0.430 220 K N 0.491 120.910 120.400 0.031 0.000 2.063 220 K HA -0.142 4.176 4.320 -0.004 0.000 0.208 220 K C 1.640 178.265 176.600 0.042 0.000 1.048 220 K CA 1.237 57.541 56.287 0.029 0.000 0.928 220 K CB 0.109 32.618 32.500 0.016 0.000 0.713 220 K HN 0.032 nan 8.250 nan 0.000 0.442 221 V N 2.326 122.272 119.914 0.052 0.000 3.510 221 V HA -0.093 4.025 4.120 -0.004 0.000 0.270 221 V C 0.186 176.339 176.094 0.098 0.000 1.201 221 V CA 1.084 63.420 62.300 0.060 0.000 1.166 221 V CB -1.352 30.498 31.823 0.045 0.000 0.825 221 V HN 0.544 nan 8.190 nan 0.000 0.484 222 R N -1.978 118.587 120.500 0.108 0.000 3.336 222 R HA -0.282 4.056 4.340 -0.004 0.000 0.260 222 R C 0.554 176.969 176.300 0.192 0.000 1.032 222 R CA 1.152 57.327 56.100 0.124 0.000 0.693 222 R CB -2.732 27.626 30.300 0.097 0.000 1.134 222 R HN 0.438 nan 8.270 nan 0.000 0.433 223 F N 1.138 121.107 119.950 0.032 0.000 2.387 223 F HA 0.415 4.940 4.527 -0.004 0.000 0.278 223 F C 1.237 177.068 175.800 0.053 0.000 1.010 223 F CA -0.062 57.958 58.000 0.032 0.000 1.236 223 F CB 0.386 39.390 39.000 0.007 0.000 1.137 223 F HN 0.124 nan 8.300 nan 0.000 0.604 224 I N 2.528 123.086 120.570 -0.019 0.000 2.406 224 I HA 0.023 4.191 4.170 -0.004 0.000 0.293 224 I C 1.355 177.490 176.117 0.031 0.000 1.101 224 I CA 0.430 61.693 61.300 -0.063 0.000 1.334 224 I CB 0.649 38.664 38.000 0.026 0.000 1.421 224 I HN 0.354 nan 8.210 nan 0.000 0.513 225 T N 1.326 115.894 114.554 0.023 0.000 2.814 225 T HA 0.051 4.399 4.350 -0.004 0.000 0.254 225 T C 0.443 175.212 174.700 0.114 0.000 1.037 225 T CA 0.437 62.585 62.100 0.080 0.000 1.143 225 T CB -0.081 68.844 68.868 0.096 0.000 0.866 225 T HN 0.490 nan 8.240 nan 0.000 0.431 226 D N -0.052 120.423 120.400 0.125 0.000 2.525 226 D HA 0.619 5.256 4.640 -0.004 0.000 0.249 226 D C -1.115 175.284 176.300 0.165 0.000 1.072 226 D CA -0.634 53.459 54.000 0.155 0.000 1.067 226 D CB 1.703 42.603 40.800 0.166 0.000 1.282 226 D HN 0.039 nan 8.370 nan 0.000 0.587 227 T N 0.641 115.283 114.554 0.148 0.000 3.078 227 T HA 0.254 4.602 4.350 -0.004 0.000 0.328 227 T C 0.729 175.385 174.700 -0.073 0.000 0.987 227 T CA -0.403 61.734 62.100 0.062 0.000 1.049 227 T CB 0.545 69.556 68.868 0.238 0.000 1.011 227 T HN 0.227 nan 8.240 nan 0.000 0.463 228 L N 1.104 122.135 121.223 -0.321 0.000 2.004 228 L HA 0.185 4.523 4.340 -0.004 0.000 0.205 228 L C 1.205 177.911 176.870 -0.273 0.000 1.089 228 L CA 0.719 55.288 54.840 -0.450 0.000 0.756 228 L CB -0.212 41.425 42.059 -0.704 0.000 0.900 228 L HN 0.412 nan 8.230 nan 0.000 0.440 229 S N -0.783 114.726 115.700 -0.318 0.000 2.593 229 S HA 0.534 5.001 4.470 -0.004 0.000 0.297 229 S C -0.603 173.882 174.600 -0.193 0.000 1.112 229 S CA -0.503 57.599 58.200 -0.163 0.000 1.043 229 S CB 2.111 65.250 63.200 -0.103 0.000 1.054 229 S HN 0.120 nan 8.310 nan 0.000 0.516 230 K N 0.802 121.201 120.400 -0.002 0.000 2.690 230 K HA 0.565 4.883 4.320 -0.004 0.000 0.264 230 K C -0.521 176.152 176.600 0.122 0.000 1.040 230 K CA -0.170 56.205 56.287 0.146 0.000 0.946 230 K CB 0.553 33.183 32.500 0.217 0.000 1.268 230 K HN 0.781 nan 8.250 nan 0.000 0.473 231 G N 1.869 110.746 108.800 0.127 0.000 2.870 231 G HA2 0.254 4.212 3.960 -0.004 0.000 0.299 231 G HA3 0.254 4.212 3.960 -0.004 0.000 0.299 231 G C -0.342 174.591 174.900 0.055 0.000 1.324 231 G CA -0.646 44.500 45.100 0.078 0.000 0.808 231 G HN 0.465 nan 8.290 nan 0.000 0.535 232 E N -0.768 119.443 120.200 0.018 0.000 2.012 232 E HA -0.166 4.182 4.350 -0.004 0.000 0.197 232 E C 2.674 179.240 176.600 -0.056 0.000 1.007 232 E CA 2.293 58.668 56.400 -0.042 0.000 0.816 232 E CB -0.224 29.439 29.700 -0.063 0.000 0.762 232 E HN 0.543 nan 8.360 nan 0.000 0.451 233 T N -0.956 113.600 114.554 0.004 0.000 2.901 233 T HA 0.015 4.363 4.350 -0.004 0.000 0.252 233 T C 1.061 175.817 174.700 0.094 0.000 1.035 233 T CA 0.358 62.488 62.100 0.050 0.000 1.142 233 T CB 0.139 69.099 68.868 0.153 0.000 0.869 233 T HN -0.115 nan 8.240 nan 0.000 0.442 234 K N 0.207 120.678 120.400 0.118 0.000 2.123 234 K HA 0.544 4.862 4.320 -0.004 0.000 0.259 234 K C -1.927 174.788 176.600 0.192 0.000 0.960 234 K CA -1.159 55.217 56.287 0.148 0.000 0.872 234 K CB 1.193 33.778 32.500 0.142 0.000 1.079 234 K HN 0.253 nan 8.250 nan 0.000 0.440 235 F N 4.542 124.522 119.950 0.050 0.000 2.617 235 F HA 0.399 4.924 4.527 -0.004 0.000 0.325 235 F C -1.494 174.331 175.800 0.040 0.000 1.179 235 F CA -0.616 57.404 58.000 0.033 0.000 0.965 235 F CB 1.298 40.306 39.000 0.012 0.000 1.232 235 F HN 0.385 nan 8.300 nan 0.000 0.461 236 M N 5.722 124.902 119.600 -0.699 0.000 2.227 236 M HA 0.696 5.174 4.480 -0.004 0.000 0.335 236 M C 0.016 175.753 176.300 -0.938 0.000 1.053 236 M CA -0.403 54.570 55.300 -0.546 0.000 0.973 236 M CB 1.679 34.111 32.600 -0.280 0.000 1.623 236 M HN 0.854 nan 8.290 nan 0.000 0.434 237 G N 1.870 110.307 108.800 -0.606 0.000 2.753 237 G HA2 0.704 4.662 3.960 -0.004 0.000 0.303 237 G HA3 0.704 4.662 3.960 -0.004 0.000 0.303 237 G C -1.894 172.940 174.900 -0.111 0.000 1.242 237 G CA -0.450 44.417 45.100 -0.388 0.000 0.810 237 G HN 0.481 nan 8.290 nan 0.000 0.515 238 V N 0.125 120.035 119.914 -0.007 0.000 2.638 238 V HA 0.579 4.697 4.120 -0.004 0.000 0.306 238 V C 0.193 176.216 176.094 -0.118 0.000 1.052 238 V CA -0.699 61.577 62.300 -0.039 0.000 0.885 238 V CB 0.777 32.620 31.823 0.033 0.000 0.999 238 V HN 1.300 nan 8.190 nan 0.000 0.424 239 C N 2.753 121.883 119.300 -0.284 0.000 2.822 239 C HA 0.984 5.442 4.460 -0.004 0.000 0.341 239 C C -0.660 174.039 174.990 -0.484 0.000 1.301 239 C CA -0.647 57.995 59.018 -0.625 0.000 1.706 239 C CB 1.716 28.762 27.740 -1.157 0.000 2.178 239 C HN 1.025 nan 8.230 nan 0.000 0.481 240 Q N 0.470 119.926 119.800 -0.575 0.000 2.443 240 Q HA 0.446 4.784 4.340 -0.004 0.000 0.258 240 Q C -1.953 174.172 176.000 0.208 0.000 0.967 240 Q CA -0.442 55.289 55.803 -0.120 0.000 0.951 240 Q CB 1.488 30.211 28.738 -0.024 0.000 1.459 240 Q HN 0.903 nan 8.270 nan 0.000 0.415 241 L N 4.957 126.355 121.223 0.293 0.000 2.426 241 L HA 0.406 4.744 4.340 -0.004 0.000 0.271 241 L C -1.781 175.266 176.870 0.296 0.000 1.169 241 L CA -1.647 53.416 54.840 0.373 0.000 0.836 241 L CB 0.334 42.585 42.059 0.320 0.000 1.112 241 L HN 0.522 nan 8.230 nan 0.000 0.465 242 P HA -0.060 nan 4.420 nan 0.000 0.265 242 P C -0.518 176.813 177.300 0.052 0.000 1.193 242 P CA -0.119 63.055 63.100 0.124 0.000 0.765 242 P CB 0.914 32.672 31.700 0.095 0.000 0.823 243 S N 2.729 118.409 115.700 -0.033 0.000 2.411 243 S HA 0.074 4.541 4.470 -0.004 0.000 0.304 243 S C 0.189 174.735 174.600 -0.091 0.000 1.098 243 S CA -0.541 57.571 58.200 -0.146 0.000 1.068 243 S CB -0.665 62.459 63.200 -0.127 0.000 1.032 243 S HN 0.279 nan 8.310 nan 0.000 0.511 244 E N 4.024 124.167 120.200 -0.094 0.000 2.493 244 E HA -0.077 4.270 4.350 -0.004 0.000 0.255 244 E C 0.503 177.074 176.600 -0.049 0.000 0.999 244 E CA -0.007 56.369 56.400 -0.040 0.000 0.934 244 E CB 0.246 29.939 29.700 -0.013 0.000 0.940 244 E HN 0.687 nan 8.360 nan 0.000 0.473 245 N N 2.854 121.538 118.700 -0.026 0.000 2.132 245 N HA -0.230 4.507 4.740 -0.004 0.000 0.280 245 N C 0.173 175.669 175.510 -0.024 0.000 1.318 245 N CA 1.426 54.463 53.050 -0.021 0.000 0.822 245 N CB 0.055 38.536 38.487 -0.009 0.000 1.058 245 N HN 0.767 nan 8.380 nan 0.000 0.489 246 D N 0.844 121.228 120.400 -0.027 0.000 3.099 246 D HA -0.189 4.448 4.640 -0.004 0.000 0.213 246 D C -0.126 176.153 176.300 -0.035 0.000 1.121 246 D CA 1.352 55.338 54.000 -0.024 0.000 0.951 246 D CB -1.781 39.011 40.800 -0.014 0.000 1.102 246 D HN 0.825 nan 8.370 nan 0.000 0.423 247 E N -0.118 120.045 120.200 -0.061 0.000 2.288 247 E HA 0.439 4.786 4.350 -0.004 0.000 0.268 247 E C -0.472 176.050 176.600 -0.129 0.000 0.885 247 E CA -0.772 55.575 56.400 -0.089 0.000 0.767 247 E CB 1.166 30.798 29.700 -0.114 0.000 1.220 247 E HN 0.347 nan 8.360 nan 0.000 0.427 248 N N 3.023 121.652 118.700 -0.118 0.000 2.411 248 N HA -0.078 4.660 4.740 -0.004 0.000 0.261 248 N C -0.664 174.703 175.510 -0.239 0.000 1.248 248 N CA 0.255 53.235 53.050 -0.117 0.000 0.885 248 N CB 0.592 39.043 38.487 -0.060 0.000 1.062 248 N HN 0.526 nan 8.380 nan 0.000 0.471 249 E N 3.718 123.800 120.200 -0.197 0.000 2.384 249 E HA -0.038 4.309 4.350 -0.004 0.000 0.266 249 E C -0.649 175.808 176.600 -0.238 0.000 1.012 249 E CA -0.231 56.006 56.400 -0.271 0.000 0.901 249 E CB 0.237 29.852 29.700 -0.141 0.000 0.967 249 E HN 0.373 nan 8.360 nan 0.000 0.435 250 Y N 2.606 122.861 120.300 -0.076 0.000 2.578 250 Y HA 0.103 4.651 4.550 -0.003 0.000 0.339 250 Y C -1.774 174.012 175.900 -0.191 0.000 1.231 250 Y CA -2.072 55.974 58.100 -0.090 0.000 1.461 250 Y CB -0.339 38.087 38.460 -0.058 0.000 1.323 250 Y HN 0.523 nan 8.280 nan 0.000 0.590 251 P HA -0.011 nan 4.420 nan 0.000 0.267 251 P C -0.757 176.453 177.300 -0.150 0.000 1.200 251 P CA 0.203 63.272 63.100 -0.051 0.000 0.772 251 P CB 0.359 32.089 31.700 0.050 0.000 0.855 252 H N 3.397 122.457 119.070 -0.017 0.000 2.819 252 H HA 0.208 4.762 4.556 -0.004 0.000 0.303 252 H C 0.811 176.066 175.328 -0.122 0.000 1.058 252 H CA -0.097 55.857 56.048 -0.156 0.000 1.471 252 H CB 0.541 30.003 29.762 -0.501 0.000 1.480 252 H HN 0.227 nan 8.280 nan 0.000 0.517 253 R N 2.060 122.477 120.500 -0.138 0.000 2.608 253 R HA 0.417 4.755 4.340 -0.004 0.000 0.255 253 R C 0.629 176.632 176.300 -0.494 0.000 1.086 253 R CA -1.021 54.892 56.100 -0.312 0.000 1.125 253 R CB 1.152 31.315 30.300 -0.229 0.000 1.193 253 R HN 0.492 nan 8.270 nan 0.000 0.553 254 R N 0.834 120.962 120.500 -0.619 0.000 2.428 254 R HA 0.496 4.834 4.340 -0.004 0.000 0.294 254 R C -0.366 175.770 176.300 -0.274 0.000 1.000 254 R CA -0.682 55.095 56.100 -0.539 0.000 0.960 254 R CB 1.010 30.941 30.300 -0.614 0.000 1.076 254 R HN 0.593 nan 8.270 nan 0.000 0.475 255 I N 1.760 122.229 120.570 -0.169 0.000 2.571 255 I HA 0.215 4.383 4.170 -0.004 0.000 0.289 255 I C -1.383 174.753 176.117 0.032 0.000 1.115 255 I CA -0.577 60.695 61.300 -0.047 0.000 1.045 255 I CB 2.119 40.115 38.000 -0.007 0.000 1.238 255 I HN 0.422 nan 8.210 nan 0.000 0.424 256 D N 7.700 128.157 120.400 0.096 0.000 2.252 256 D HA 0.621 5.259 4.640 -0.004 0.000 0.245 256 D C -1.106 175.371 176.300 0.296 0.000 1.009 256 D CA -0.175 53.937 54.000 0.187 0.000 0.870 256 D CB 2.078 43.013 40.800 0.225 0.000 1.251 256 D HN 0.413 nan 8.370 nan 0.000 0.460 257 I N 2.327 123.078 120.570 0.301 0.000 2.534 257 I HA 0.361 4.529 4.170 -0.004 0.000 0.288 257 I C -0.416 175.775 176.117 0.124 0.000 1.077 257 I CA -0.854 60.569 61.300 0.205 0.000 1.051 257 I CB 2.245 40.359 38.000 0.191 0.000 1.234 257 I HN 0.107 nan 8.210 nan 0.000 0.425 258 R N 4.405 124.869 120.500 -0.059 0.000 2.670 258 R HA 0.681 5.019 4.340 -0.004 0.000 0.289 258 R C -1.710 174.567 176.300 -0.038 0.000 0.965 258 R CA -0.633 55.410 56.100 -0.094 0.000 0.899 258 R CB 1.722 31.784 30.300 -0.397 0.000 1.173 258 R HN 0.499 nan 8.270 nan 0.000 0.456 259 L N 5.473 126.737 121.223 0.069 0.000 2.295 259 L HA 0.510 4.848 4.340 -0.004 0.000 0.281 259 L C -1.270 175.811 176.870 0.351 0.000 1.018 259 L CA -0.319 54.611 54.840 0.150 0.000 0.841 259 L CB 0.960 43.042 42.059 0.038 0.000 1.218 259 L HN 0.543 nan 8.230 nan 0.000 0.424 260 I N 6.607 127.364 120.570 0.312 0.000 2.392 260 I HA 0.403 4.571 4.170 -0.004 0.000 0.295 260 I C -1.992 174.252 176.117 0.212 0.000 0.985 260 I CA -2.432 59.046 61.300 0.296 0.000 1.221 260 I CB 1.370 39.480 38.000 0.183 0.000 1.366 260 I HN 0.387 nan 8.210 nan 0.000 0.467 261 P HA -0.022 nan 4.420 nan 0.000 0.266 261 P C 0.816 178.046 177.300 -0.116 0.000 1.193 261 P CA -0.078 62.680 63.100 -0.570 0.000 0.770 261 P CB 0.761 32.028 31.700 -0.723 0.000 0.836 262 K N 3.208 123.566 120.400 -0.071 0.000 2.063 262 K HA -0.193 4.125 4.320 -0.004 0.000 0.208 262 K C 0.911 177.518 176.600 0.012 0.000 1.048 262 K CA 2.088 58.382 56.287 0.012 0.000 0.928 262 K CB -0.604 31.899 32.500 0.004 0.000 0.713 262 K HN 0.575 nan 8.250 nan 0.000 0.442 263 D N -0.088 120.298 120.400 -0.022 0.000 2.324 263 D HA -0.079 4.559 4.640 -0.004 0.000 0.235 263 D C 0.360 176.696 176.300 0.060 0.000 1.095 263 D CA 0.277 54.289 54.000 0.020 0.000 0.871 263 D CB 0.184 40.983 40.800 -0.002 0.000 0.906 263 D HN 0.341 nan 8.370 nan 0.000 0.522 264 Q N -0.968 118.872 119.800 0.066 0.000 2.057 264 Q HA 0.040 4.378 4.340 -0.004 0.000 0.216 264 Q C 0.516 176.606 176.000 0.150 0.000 0.788 264 Q CA -0.462 55.409 55.803 0.114 0.000 1.053 264 Q CB 0.244 29.027 28.738 0.075 0.000 1.210 264 Q HN 0.195 nan 8.270 nan 0.000 0.455 265 Y N 0.478 120.774 120.300 -0.007 0.000 2.102 265 Y HA -0.390 4.157 4.550 -0.004 0.000 0.280 265 Y C 1.381 177.249 175.900 -0.052 0.000 1.178 265 Y CA 2.131 60.180 58.100 -0.085 0.000 1.146 265 Y CB -0.162 38.144 38.460 -0.256 0.000 0.968 265 Y HN 0.182 nan 8.280 nan 0.000 0.504 266 Y N -1.561 118.822 120.300 0.139 0.000 2.207 266 Y HA -0.306 4.243 4.550 -0.002 0.000 0.287 266 Y C 2.891 178.818 175.900 0.045 0.000 1.156 266 Y CA 1.265 59.411 58.100 0.077 0.000 1.182 266 Y CB -0.933 37.651 38.460 0.206 0.000 0.979 266 Y HN 0.217 nan 8.280 nan 0.000 0.521 267 C N -0.256 119.170 119.300 0.211 0.000 2.425 267 C HA -0.130 4.328 4.460 -0.004 0.000 0.277 267 C C 2.973 178.036 174.990 0.121 0.000 1.280 267 C CA 1.219 60.331 59.018 0.158 0.000 1.744 267 C CB -1.546 26.272 27.740 0.129 0.000 1.989 267 C HN 0.783 nan 8.230 nan 0.000 0.491 268 G N 1.084 109.907 108.800 0.038 0.000 2.484 268 G HA2 -0.200 3.758 3.960 -0.004 0.000 0.215 268 G HA3 -0.200 3.758 3.960 -0.004 0.000 0.215 268 G C 1.700 176.616 174.900 0.026 0.000 1.219 268 G CA 1.827 46.935 45.100 0.015 0.000 0.791 268 G HN 0.480 nan 8.290 nan 0.000 0.550 269 V N -0.274 119.516 119.914 -0.207 0.000 2.469 269 V HA -0.123 3.994 4.120 -0.004 0.000 0.251 269 V C 2.640 178.808 176.094 0.123 0.000 1.064 269 V CA 1.727 63.986 62.300 -0.069 0.000 1.066 269 V CB -0.893 30.825 31.823 -0.176 0.000 0.667 269 V HN 0.240 nan 8.190 nan 0.000 0.461 270 L N 0.424 121.758 121.223 0.186 0.000 1.970 270 L HA -0.137 4.201 4.340 -0.004 0.000 0.212 270 L C 2.513 179.534 176.870 0.251 0.000 1.071 270 L CA 2.725 57.725 54.840 0.268 0.000 0.751 270 L CB -1.195 41.039 42.059 0.292 0.000 0.889 270 L HN 0.499 nan 8.230 nan 0.000 0.432 271 Y N -0.746 119.644 120.300 0.150 0.000 2.128 271 Y HA -0.297 4.250 4.550 -0.004 0.000 0.284 271 Y C 2.249 178.272 175.900 0.206 0.000 1.154 271 Y CA 1.971 60.159 58.100 0.147 0.000 1.149 271 Y CB -0.958 37.556 38.460 0.090 0.000 0.976 271 Y HN 0.231 nan 8.280 nan 0.000 0.505 272 F N 0.180 119.898 119.950 -0.388 0.000 2.502 272 F HA -0.134 4.390 4.527 -0.004 0.000 0.298 272 F C 1.819 177.470 175.800 -0.249 0.000 1.111 272 F CA 1.292 59.012 58.000 -0.467 0.000 1.445 272 F CB 0.094 39.007 39.000 -0.145 0.000 1.081 272 F HN 0.138 nan 8.300 nan 0.000 0.558 273 T N -1.268 113.269 114.554 -0.029 0.000 3.401 273 T HA 0.171 4.519 4.350 -0.004 0.000 0.225 273 T C 1.883 176.525 174.700 -0.097 0.000 0.961 273 T CA 0.481 62.553 62.100 -0.047 0.000 1.429 273 T CB -1.155 67.729 68.868 0.026 0.000 1.213 273 T HN 0.303 nan 8.240 nan 0.000 0.440 274 G N 1.418 110.181 108.800 -0.061 0.000 3.809 274 G HA2 -0.231 3.727 3.960 -0.004 0.000 0.276 274 G HA3 -0.231 3.727 3.960 -0.004 0.000 0.276 274 G C 0.439 175.272 174.900 -0.113 0.000 0.867 274 G CA 1.393 46.405 45.100 -0.146 0.000 0.724 274 G HN 1.009 nan 8.290 nan 0.000 1.380 275 S N -1.313 114.447 115.700 0.101 0.000 2.614 275 S HA 0.357 4.825 4.470 -0.004 0.000 0.280 275 S C 0.620 175.292 174.600 0.121 0.000 1.111 275 S CA 0.660 58.902 58.200 0.069 0.000 0.847 275 S CB 0.908 64.164 63.200 0.094 0.000 1.079 275 S HN 0.772 nan 8.310 nan 0.000 0.452 276 D N 3.277 123.704 120.400 0.045 0.000 2.106 276 D HA -0.161 4.477 4.640 -0.004 0.000 0.191 276 D C 1.973 178.324 176.300 0.085 0.000 0.997 276 D CA 1.407 55.439 54.000 0.053 0.000 0.834 276 D CB -0.381 40.435 40.800 0.027 0.000 0.956 276 D HN 0.478 nan 8.370 nan 0.000 0.448 277 I N 0.354 120.979 120.570 0.091 0.000 2.202 277 I HA -0.162 4.006 4.170 -0.004 0.000 0.242 277 I C 2.568 178.755 176.117 0.117 0.000 1.091 277 I CA 0.552 61.906 61.300 0.090 0.000 1.368 277 I CB -1.313 36.737 38.000 0.083 0.000 1.058 277 I HN -0.060 nan 8.210 nan 0.000 0.410 278 F N 2.800 122.769 119.950 0.031 0.000 2.120 278 F HA -0.277 4.247 4.527 -0.005 0.000 0.300 278 F C 2.168 178.008 175.800 0.067 0.000 1.095 278 F CA 1.891 59.924 58.000 0.056 0.000 1.249 278 F CB -0.425 38.597 39.000 0.037 0.000 0.995 278 F HN 0.121 nan 8.300 nan 0.000 0.480 279 N N 0.707 119.452 118.700 0.076 0.000 2.188 279 N HA -0.125 4.612 4.740 -0.004 0.000 0.184 279 N C 2.068 177.533 175.510 -0.076 0.000 1.018 279 N CA 2.187 55.233 53.050 -0.007 0.000 0.858 279 N CB -0.748 37.820 38.487 0.136 0.000 0.989 279 N HN 0.458 nan 8.380 nan 0.000 0.426 280 K N 1.419 121.803 120.400 -0.027 0.000 2.009 280 K HA -0.083 4.235 4.320 -0.004 0.000 0.210 280 K C 1.845 178.397 176.600 -0.079 0.000 1.049 280 K CA 1.669 57.940 56.287 -0.027 0.000 0.929 280 K CB -1.135 31.371 32.500 0.010 0.000 0.714 280 K HN 0.230 nan 8.250 nan 0.000 0.440 281 N N -0.057 118.585 118.700 -0.097 0.000 2.058 281 N HA -0.118 4.620 4.740 -0.004 0.000 0.191 281 N C 1.959 177.318 175.510 -0.252 0.000 1.037 281 N CA 1.848 54.834 53.050 -0.106 0.000 0.848 281 N CB -0.325 38.152 38.487 -0.016 0.000 1.021 281 N HN 0.572 nan 8.380 nan 0.000 0.422 282 M N 1.018 120.369 119.600 -0.416 0.000 2.086 282 M HA -0.106 4.372 4.480 -0.004 0.000 0.261 282 M C 1.981 178.031 176.300 -0.416 0.000 1.067 282 M CA 1.527 56.465 55.300 -0.603 0.000 1.116 282 M CB 0.055 32.256 32.600 -0.666 0.000 1.348 282 M HN -0.003 nan 8.290 nan 0.000 0.407 283 R N -0.072 120.274 120.500 -0.257 0.000 2.152 283 R HA -0.075 4.263 4.340 -0.004 0.000 0.232 283 R C 2.221 178.440 176.300 -0.136 0.000 1.117 283 R CA 1.261 57.267 56.100 -0.157 0.000 0.981 283 R CB -0.496 29.752 30.300 -0.087 0.000 0.870 283 R HN 0.510 nan 8.270 nan 0.000 0.451 284 A N 0.142 122.877 122.820 -0.142 0.000 1.897 284 A HA -0.201 4.117 4.320 -0.004 0.000 0.215 284 A C 1.850 179.347 177.584 -0.144 0.000 1.181 284 A CA 1.510 53.480 52.037 -0.111 0.000 0.620 284 A CB -0.632 18.317 19.000 -0.084 0.000 0.821 284 A HN 0.399 nan 8.150 nan 0.000 0.443 285 H N -0.170 118.690 119.070 -0.350 0.000 2.489 285 H HA 0.076 4.630 4.556 -0.004 0.000 0.293 285 H C 2.043 177.170 175.328 -0.335 0.000 1.066 285 H CA 1.305 57.080 56.048 -0.456 0.000 1.305 285 H CB -0.060 29.121 29.762 -0.969 0.000 1.386 285 H HN 0.432 nan 8.280 nan 0.000 0.551 286 A N 0.199 122.918 122.820 -0.168 0.000 1.858 286 A HA -0.113 4.204 4.320 -0.004 0.000 0.216 286 A C 2.164 179.751 177.584 0.006 0.000 1.190 286 A CA 1.569 53.578 52.037 -0.047 0.000 0.617 286 A CB -0.710 18.266 19.000 -0.040 0.000 0.827 286 A HN 0.406 nan 8.150 nan 0.000 0.443 287 L N -0.148 121.040 121.223 -0.059 0.000 2.201 287 L HA -0.124 4.213 4.340 -0.004 0.000 0.212 287 L C 2.353 179.158 176.870 -0.108 0.000 1.105 287 L CA 1.794 56.593 54.840 -0.068 0.000 0.775 287 L CB -0.598 41.420 42.059 -0.068 0.000 0.913 287 L HN 0.603 nan 8.230 nan 0.000 0.440 288 E N 0.393 120.490 120.200 -0.171 0.000 2.110 288 E HA -0.211 4.136 4.350 -0.004 0.000 0.193 288 E C 1.434 177.917 176.600 -0.195 0.000 0.988 288 E CA 0.985 57.249 56.400 -0.227 0.000 0.804 288 E CB 0.214 29.669 29.700 -0.408 0.000 0.745 288 E HN 0.276 nan 8.360 nan 0.000 0.458 289 K N -0.614 119.702 120.400 -0.140 0.000 2.404 289 K HA 0.101 4.419 4.320 -0.004 0.000 0.194 289 K C 0.641 177.174 176.600 -0.113 0.000 1.023 289 K CA 0.710 57.002 56.287 0.010 0.000 1.094 289 K CB 0.941 33.607 32.500 0.277 0.000 0.841 289 K HN 0.293 nan 8.250 nan 0.000 0.523 290 G N 1.511 110.202 108.800 -0.181 0.000 2.204 290 G HA2 -0.247 3.711 3.960 -0.004 0.000 0.244 290 G HA3 -0.247 3.711 3.960 -0.004 0.000 0.244 290 G C -0.311 174.241 174.900 -0.580 0.000 1.062 290 G CA -0.223 44.668 45.100 -0.349 0.000 0.798 290 G HN 0.211 nan 8.290 nan 0.000 0.496 291 F N -0.912 118.990 119.950 -0.081 0.000 2.640 291 F HA 0.770 5.295 4.527 -0.004 0.000 0.324 291 F C 0.386 176.135 175.800 -0.086 0.000 1.077 291 F CA -0.744 57.208 58.000 -0.080 0.000 0.965 291 F CB 2.402 41.357 39.000 -0.074 0.000 1.351 291 F HN -0.004 nan 8.300 nan 0.000 0.487 292 T N 2.549 117.189 114.554 0.142 0.000 3.008 292 T HA 0.476 4.823 4.350 -0.004 0.000 0.328 292 T C -0.595 174.117 174.700 0.021 0.000 1.020 292 T CA -0.357 61.768 62.100 0.041 0.000 1.043 292 T CB 0.346 69.221 68.868 0.011 0.000 1.010 292 T HN 0.276 nan 8.240 nan 0.000 0.466 293 I N 3.777 124.342 120.570 -0.009 0.000 2.352 293 I HA 0.364 4.531 4.170 -0.004 0.000 0.290 293 I C 0.379 176.471 176.117 -0.041 0.000 1.036 293 I CA -0.456 60.826 61.300 -0.029 0.000 1.336 293 I CB 0.625 38.594 38.000 -0.053 0.000 1.407 293 I HN 0.456 nan 8.210 nan 0.000 0.497 294 N N 4.497 123.167 118.700 -0.049 0.000 2.453 294 N HA 0.154 4.892 4.740 -0.004 0.000 0.290 294 N C 0.597 176.011 175.510 -0.160 0.000 1.250 294 N CA -0.671 52.308 53.050 -0.118 0.000 0.815 294 N CB 1.414 39.852 38.487 -0.081 0.000 1.381 294 N HN 0.534 nan 8.380 nan 0.000 0.510 295 E N 0.653 120.616 120.200 -0.394 0.000 2.512 295 E HA -0.081 4.267 4.350 -0.004 0.000 0.195 295 E C -0.049 176.371 176.600 -0.300 0.000 1.083 295 E CA 0.953 57.116 56.400 -0.395 0.000 0.873 295 E CB -0.258 28.981 29.700 -0.769 0.000 0.897 295 E HN 0.781 nan 8.360 nan 0.000 0.514 296 Y N 0.467 120.749 120.300 -0.030 0.000 2.652 296 Y HA 0.129 4.677 4.550 -0.004 0.000 0.275 296 Y C 1.097 176.995 175.900 -0.003 0.000 1.133 296 Y CA 0.202 58.290 58.100 -0.020 0.000 1.246 296 Y CB 1.089 39.527 38.460 -0.036 0.000 1.334 296 Y HN 0.086 nan 8.280 nan 0.000 0.493 297 T N -1.455 113.180 114.554 0.136 0.000 2.868 297 T HA 0.482 4.830 4.350 -0.004 0.000 0.306 297 T C -1.475 173.242 174.700 0.028 0.000 1.224 297 T CA -0.689 61.457 62.100 0.077 0.000 1.012 297 T CB 2.301 71.209 68.868 0.068 0.000 1.221 297 T HN 0.026 nan 8.240 nan 0.000 0.499 298 I N 2.258 122.824 120.570 -0.006 0.000 2.555 298 I HA 0.436 4.604 4.170 -0.004 0.000 0.275 298 I C -0.071 176.016 176.117 -0.051 0.000 1.082 298 I CA -1.011 60.262 61.300 -0.045 0.000 1.167 298 I CB 0.338 38.273 38.000 -0.110 0.000 1.312 298 I HN 0.761 nan 8.210 nan 0.000 0.493 299 R N 7.614 128.120 120.500 0.010 0.000 2.393 299 R HA 0.664 5.002 4.340 -0.004 0.000 0.310 299 R C -2.921 173.418 176.300 0.064 0.000 0.968 299 R CA -1.777 54.336 56.100 0.022 0.000 0.867 299 R CB 1.103 31.407 30.300 0.006 0.000 1.124 299 R HN 0.288 nan 8.270 nan 0.000 0.450 300 P HA 0.035 nan 4.420 nan 0.000 0.271 300 P C -0.220 176.988 177.300 -0.154 0.000 1.216 300 P CA -0.166 62.852 63.100 -0.135 0.000 0.771 300 P CB 0.915 32.443 31.700 -0.287 0.000 0.864 301 L N 2.640 123.746 121.223 -0.195 0.000 2.416 301 L HA 0.213 4.550 4.340 -0.004 0.000 0.272 301 L C 1.779 178.559 176.870 -0.149 0.000 1.161 301 L CA -0.109 54.649 54.840 -0.137 0.000 0.845 301 L CB 0.040 42.025 42.059 -0.123 0.000 1.119 301 L HN 0.511 nan 8.230 nan 0.000 0.464 302 G N 1.949 110.690 108.800 -0.099 0.000 2.647 302 G HA2 0.164 4.122 3.960 -0.004 0.000 0.271 302 G HA3 0.164 4.122 3.960 -0.004 0.000 0.271 302 G C 0.755 175.602 174.900 -0.088 0.000 1.300 302 G CA -0.684 44.364 45.100 -0.086 0.000 0.997 302 G HN 0.475 nan 8.290 nan 0.000 0.533 303 V N 0.126 119.998 119.914 -0.070 0.000 3.570 303 V HA 0.169 4.286 4.120 -0.004 0.000 0.293 303 V C 1.641 177.705 176.094 -0.051 0.000 1.237 303 V CA 1.723 63.986 62.300 -0.062 0.000 1.226 303 V CB -0.673 31.120 31.823 -0.050 0.000 1.028 303 V HN 0.926 nan 8.190 nan 0.000 0.430 304 T N -2.356 112.167 114.554 -0.051 0.000 3.339 304 T HA 0.366 4.714 4.350 -0.004 0.000 0.280 304 T C 0.848 175.522 174.700 -0.042 0.000 0.857 304 T CA 1.293 63.368 62.100 -0.042 0.000 0.838 304 T CB 0.491 69.340 68.868 -0.032 0.000 1.241 304 T HN 0.554 nan 8.240 nan 0.000 0.713 305 G N 1.024 109.795 108.800 -0.049 0.000 3.957 305 G HA2 0.039 3.997 3.960 -0.004 0.000 0.131 305 G HA3 0.039 3.997 3.960 -0.004 0.000 0.131 305 G C -0.390 174.483 174.900 -0.045 0.000 2.236 305 G CA 0.050 45.123 45.100 -0.045 0.000 1.096 305 G HN 0.706 nan 8.290 nan 0.000 0.322 306 V N 3.103 122.996 119.914 -0.035 0.000 2.726 306 V HA 0.332 4.450 4.120 -0.004 0.000 0.304 306 V C 1.140 177.212 176.094 -0.037 0.000 1.115 306 V CA 0.603 62.885 62.300 -0.030 0.000 1.264 306 V CB 0.512 32.321 31.823 -0.024 0.000 0.867 306 V HN 1.290 nan 8.190 nan 0.000 0.498 307 A N 4.653 127.455 122.820 -0.031 0.000 2.327 307 A HA 0.751 5.069 4.320 -0.004 0.000 0.283 307 A C 0.779 178.349 177.584 -0.023 0.000 1.127 307 A CA 0.222 52.240 52.037 -0.032 0.000 0.810 307 A CB 0.923 19.910 19.000 -0.022 0.000 1.066 307 A HN 1.033 nan 8.150 nan 0.000 0.492 308 G N 0.358 109.143 108.800 -0.025 0.000 3.182 308 G HA2 0.447 4.405 3.960 -0.004 0.000 0.167 308 G HA3 0.447 4.405 3.960 -0.004 0.000 0.167 308 G C -0.213 174.683 174.900 -0.007 0.000 1.537 308 G CA -0.385 44.705 45.100 -0.016 0.000 1.046 308 G HN 0.682 nan 8.290 nan 0.000 0.580 309 E N 1.635 121.832 120.200 -0.004 0.000 2.343 309 E HA 0.246 4.594 4.350 -0.004 0.000 0.269 309 E C -2.019 174.581 176.600 0.000 0.000 1.047 309 E CA -1.446 54.955 56.400 0.001 0.000 0.874 309 E CB 1.239 30.942 29.700 0.005 0.000 1.033 309 E HN 0.212 nan 8.360 nan 0.000 0.409 310 P HA 0.101 nan 4.420 nan 0.000 0.272 310 P C -0.337 176.952 177.300 -0.019 0.000 1.223 310 P CA -0.373 62.722 63.100 -0.008 0.000 0.784 310 P CB 0.827 32.532 31.700 0.008 0.000 0.923 311 L N 4.317 125.492 121.223 -0.080 0.000 2.290 311 L HA 0.315 4.653 4.340 -0.004 0.000 0.284 311 L C -1.926 174.925 176.870 -0.033 0.000 1.078 311 L CA -1.735 53.041 54.840 -0.108 0.000 0.815 311 L CB 0.334 42.142 42.059 -0.418 0.000 1.162 311 L HN 0.240 nan 8.230 nan 0.000 0.435 312 P HA 0.035 nan 4.420 nan 0.000 0.265 312 P C -0.980 176.437 177.300 0.194 0.000 1.187 312 P CA 0.079 63.252 63.100 0.121 0.000 0.766 312 P CB 0.559 32.330 31.700 0.118 0.000 0.820 313 V N -0.587 119.440 119.914 0.189 0.000 2.623 313 V HA 0.439 4.557 4.120 -0.004 0.000 0.304 313 V C -0.176 176.019 176.094 0.169 0.000 1.054 313 V CA -0.372 62.052 62.300 0.207 0.000 0.882 313 V CB 2.431 34.392 31.823 0.231 0.000 1.002 313 V HN 0.384 nan 8.190 nan 0.000 0.424 314 D N 2.600 123.005 120.400 0.008 0.000 2.462 314 D HA 0.311 4.949 4.640 -0.004 0.000 0.221 314 D C 0.353 176.269 176.300 -0.641 0.000 1.173 314 D CA 0.845 54.809 54.000 -0.061 0.000 0.831 314 D CB 1.208 42.016 40.800 0.014 0.000 1.001 314 D HN 0.930 nan 8.370 nan 0.000 0.499 315 S N -1.512 113.522 115.700 -1.110 0.000 2.683 315 S HA 0.098 4.566 4.470 -0.004 0.000 0.278 315 S C 0.511 174.793 174.600 -0.531 0.000 1.059 315 S CA -0.775 56.599 58.200 -1.375 0.000 0.847 315 S CB 1.421 64.284 63.200 -0.562 0.000 1.078 315 S HN -0.116 nan 8.310 nan 0.000 0.456 316 E N 0.596 120.728 120.200 -0.113 0.000 2.077 316 E HA -0.217 4.131 4.350 -0.004 0.000 0.193 316 E C 1.597 178.432 176.600 0.391 0.000 0.989 316 E CA 1.731 58.337 56.400 0.342 0.000 0.800 316 E CB -0.276 29.741 29.700 0.528 0.000 0.746 316 E HN 0.616 nan 8.360 nan 0.000 0.452 317 Q N 1.058 120.882 119.800 0.040 0.000 2.062 317 Q HA -0.231 4.107 4.340 -0.004 0.000 0.209 317 Q C 1.795 177.843 176.000 0.079 0.000 0.996 317 Q CA 1.994 57.730 55.803 -0.112 0.000 0.859 317 Q CB -0.289 28.202 28.738 -0.411 0.000 0.920 317 Q HN 0.238 nan 8.270 nan 0.000 0.415 318 D N -0.299 120.095 120.400 -0.011 0.000 2.158 318 D HA -0.163 4.475 4.640 -0.004 0.000 0.197 318 D C 1.729 178.110 176.300 0.134 0.000 0.995 318 D CA 1.090 55.072 54.000 -0.030 0.000 0.846 318 D CB -0.208 40.580 40.800 -0.020 0.000 0.941 318 D HN 0.303 nan 8.370 nan 0.000 0.456 319 I N -0.314 120.448 120.570 0.319 0.000 2.142 319 I HA -0.248 3.920 4.170 -0.004 0.000 0.240 319 I C 1.945 178.238 176.117 0.293 0.000 1.078 319 I CA 0.788 62.301 61.300 0.355 0.000 1.343 319 I CB -0.357 37.811 38.000 0.280 0.000 1.046 319 I HN -0.097 nan 8.210 nan 0.000 0.405 320 F N 1.438 121.511 119.950 0.206 0.000 2.202 320 F HA -0.240 4.285 4.527 -0.003 0.000 0.301 320 F C 2.165 178.065 175.800 0.167 0.000 1.082 320 F CA 1.502 59.651 58.000 0.248 0.000 1.313 320 F CB -0.739 38.460 39.000 0.331 0.000 1.024 320 F HN 0.128 nan 8.300 nan 0.000 0.495 321 D N -1.487 119.059 120.400 0.243 0.000 2.149 321 D HA -0.162 4.476 4.640 -0.004 0.000 0.201 321 D C 2.134 178.412 176.300 -0.037 0.000 0.972 321 D CA 1.113 55.147 54.000 0.056 0.000 0.835 321 D CB -0.651 40.093 40.800 -0.094 0.000 0.966 321 D HN 0.300 nan 8.370 nan 0.000 0.476 322 Y N 0.818 121.066 120.300 -0.087 0.000 2.256 322 Y HA -0.096 4.454 4.550 -0.000 0.000 0.288 322 Y C 2.017 177.612 175.900 -0.507 0.000 1.155 322 Y CA 0.599 58.490 58.100 -0.349 0.000 1.203 322 Y CB -0.194 37.902 38.460 -0.607 0.000 0.980 322 Y HN 0.051 nan 8.280 nan 0.000 0.530 323 I N -1.860 118.627 120.570 -0.137 0.000 3.884 323 I HA 0.203 4.370 4.170 -0.004 0.000 0.330 323 I C -0.176 176.077 176.117 0.226 0.000 1.451 323 I CA -0.222 61.077 61.300 -0.002 0.000 1.165 323 I CB -0.470 37.516 38.000 -0.022 0.000 1.097 323 I HN 0.014 nan 8.210 nan 0.000 0.404 324 Q N 0.499 120.428 119.800 0.215 0.000 2.423 324 Q HA -0.202 4.136 4.340 -0.004 0.000 0.332 324 Q C -1.072 175.173 176.000 0.409 0.000 1.355 324 Q CA 1.049 57.008 55.803 0.260 0.000 0.947 324 Q CB -1.279 27.596 28.738 0.228 0.000 1.189 324 Q HN 0.768 nan 8.270 nan 0.000 0.418 325 W N 0.920 122.292 121.300 0.120 0.000 2.761 325 W HA 0.407 5.064 4.660 -0.005 0.000 0.340 325 W C -0.168 176.448 176.519 0.161 0.000 1.072 325 W CA -1.528 55.858 57.345 0.069 0.000 1.215 325 W CB 0.985 30.398 29.460 -0.079 0.000 1.420 325 W HN 0.160 nan 8.180 nan 0.000 0.519 326 R N 3.386 123.903 120.500 0.029 0.000 2.316 326 R HA 0.188 4.525 4.340 -0.004 0.000 0.314 326 R C -0.375 175.972 176.300 0.078 0.000 1.069 326 R CA -0.547 55.564 56.100 0.018 0.000 0.959 326 R CB 0.219 30.459 30.300 -0.100 0.000 0.987 326 R HN 0.521 nan 8.270 nan 0.000 0.446 327 Y N 2.983 123.262 120.300 -0.035 0.000 2.904 327 Y HA -0.153 4.396 4.550 -0.002 0.000 0.336 327 Y C -0.054 175.637 175.900 -0.348 0.000 1.263 327 Y CA 0.613 58.474 58.100 -0.399 0.000 1.547 327 Y CB 0.498 38.670 38.460 -0.479 0.000 1.272 327 Y HN 0.602 nan 8.280 nan 0.000 0.596 328 R N 5.131 124.901 120.500 -1.217 0.000 2.320 328 R HA 0.165 4.503 4.340 -0.004 0.000 0.319 328 R C -1.020 174.648 176.300 -1.054 0.000 0.969 328 R CA -0.826 54.851 56.100 -0.705 0.000 0.857 328 R CB 0.742 30.962 30.300 -0.133 0.000 1.160 328 R HN 0.683 nan 8.270 nan 0.000 0.491 329 E N 5.423 125.231 120.200 -0.652 0.000 2.376 329 E HA 0.049 4.397 4.350 -0.004 0.000 0.266 329 E C -2.013 174.416 176.600 -0.284 0.000 1.009 329 E CA -1.673 54.524 56.400 -0.338 0.000 0.902 329 E CB 0.633 30.284 29.700 -0.082 0.000 0.972 329 E HN 0.245 nan 8.360 nan 0.000 0.439 330 P HA -0.018 nan 4.420 nan 0.000 0.252 330 P C -0.408 176.797 177.300 -0.159 0.000 1.183 330 P CA 0.788 63.781 63.100 -0.179 0.000 0.973 330 P CB 0.259 31.910 31.700 -0.081 0.000 0.990 331 K N 1.950 122.234 120.400 -0.192 0.000 1.122 331 K HA -0.002 4.315 4.320 -0.004 0.000 0.071 331 K C 0.494 176.996 176.600 -0.164 0.000 2.379 331 K CA -0.008 56.185 56.287 -0.157 0.000 0.982 331 K CB -1.283 31.141 32.500 -0.126 0.000 2.642 331 K HN 0.422 nan 8.250 nan 0.000 0.324 332 D N 0.852 121.129 120.400 -0.204 0.000 2.615 332 D HA 0.209 4.846 4.640 -0.004 0.000 0.236 332 D C -0.476 175.669 176.300 -0.258 0.000 1.233 332 D CA -0.192 53.694 54.000 -0.189 0.000 0.829 332 D CB 0.480 41.177 40.800 -0.172 0.000 1.024 332 D HN 0.438 nan 8.370 nan 0.000 0.490 333 R N 0.547 120.833 120.500 -0.356 0.000 2.505 333 R HA 0.381 4.719 4.340 -0.004 0.000 0.284 333 R C -0.472 175.676 176.300 -0.254 0.000 1.324 333 R CA -0.192 55.543 56.100 -0.609 0.000 1.432 333 R CB 1.209 30.828 30.300 -1.135 0.000 1.107 333 R HN -0.136 nan 8.270 nan 0.000 0.587 334 S N 0.000 115.668 115.700 -0.054 0.000 2.498 334 S HA 0.000 4.468 4.470 -0.004 0.000 0.327 334 S CA 0.000 58.207 58.200 0.011 0.000 1.107 334 S CB 0.000 63.183 63.200 -0.028 0.000 0.593 334 S HN 0.000 nan 8.310 nan 0.000 0.517