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 1qmn_1_A DATA FIRST_RESID 26 DATA SEQUENCE LASANVDFAF SLYKQLVLKA PDKNVIFSPP SISTALAFLS LGAHNTTLTE DATA SEQUENCE ILKGLKFNLT ETSEAEIHQS FQHLLRTLNQ SSDELQLSMG NAMFVKEQLS DATA SEQUENCE LLDRFTEDAK RLYGSEAFAT DFQDSAAAKK LINDYVKNGT RGKITDLIXX DATA SEQUENCE XXSQTMMVLV NYIFFKAKWE MPFDPQDTHQ SRFYLSKKKW VMVPMMSLHH DATA SEQUENCE TIPYFRDEEL SCTVVELKYT GNASALFILP DQDKMEEVEA MLLPETLKRW DATA SEQUENCE RDLEFREIGE LYLPKFSISR DYNLNDILLQ LGIEEAFTSK ADLSGITGAR DATA SEQUENCE NLAVSQVVHK AVLDVFEEGT EASAATAXXX XXLSALVETR TIVRFNRPFL DATA SEQUENCE MIIVPTDTQN IFFMSKVTNP KQ 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 26 L HA 0.000 nan 4.340 nan 0.000 0.249 26 L C 0.000 176.826 176.870 -0.073 0.000 1.165 26 L CA 0.000 54.844 54.840 0.007 0.000 0.813 26 L CB 0.000 42.047 42.059 -0.020 0.000 0.961 27 A N -0.433 122.334 122.820 -0.089 0.000 2.172 27 A HA 0.013 4.262 4.320 -0.117 0.000 0.216 27 A C 1.805 179.328 177.584 -0.103 0.000 1.154 27 A CA 1.718 53.690 52.037 -0.108 0.000 0.701 27 A CB -1.024 17.920 19.000 -0.093 0.000 0.789 27 A HN 0.933 nan 8.150 nan 0.000 0.465 28 S N -0.321 115.328 115.700 -0.085 0.000 2.453 28 S HA 0.151 4.550 4.470 -0.117 0.000 0.231 28 S C 1.887 176.430 174.600 -0.095 0.000 1.005 28 S CA 0.977 59.137 58.200 -0.066 0.000 0.949 28 S CB -0.330 62.845 63.200 -0.043 0.000 0.774 28 S HN 0.728 nan 8.310 nan 0.000 0.510 29 A N 2.811 125.520 122.820 -0.186 0.000 1.898 29 A HA 0.038 4.287 4.320 -0.117 0.000 0.214 29 A C 1.990 179.441 177.584 -0.223 0.000 1.183 29 A CA 1.332 53.176 52.037 -0.322 0.000 0.622 29 A CB -0.953 17.561 19.000 -0.810 0.000 0.824 29 A HN 0.633 nan 8.150 nan 0.000 0.444 30 N N -0.060 118.524 118.700 -0.194 0.000 2.166 30 N HA -0.089 4.580 4.740 -0.117 0.000 0.186 30 N C 1.363 176.862 175.510 -0.018 0.000 1.019 30 N CA 1.409 54.419 53.050 -0.067 0.000 0.856 30 N CB -0.210 38.228 38.487 -0.081 0.000 0.993 30 N HN 0.239 nan 8.380 nan 0.000 0.426 31 V N 0.818 120.688 119.914 -0.074 0.000 2.488 31 V HA -0.161 3.889 4.120 -0.117 0.000 0.246 31 V C 1.982 178.043 176.094 -0.054 0.000 1.046 31 V CA 1.431 63.657 62.300 -0.124 0.000 1.053 31 V CB -0.433 31.351 31.823 -0.066 0.000 0.679 31 V HN 0.337 nan 8.190 nan 0.000 0.458 32 D N -0.065 120.360 120.400 0.042 0.000 2.097 32 D HA -0.228 4.342 4.640 -0.117 0.000 0.195 32 D C 2.027 178.397 176.300 0.117 0.000 0.989 32 D CA 1.430 55.496 54.000 0.110 0.000 0.827 32 D CB -0.142 40.691 40.800 0.054 0.000 0.966 32 D HN 0.379 nan 8.370 nan 0.000 0.456 33 F N 1.357 121.275 119.950 -0.054 0.000 2.161 33 F HA -0.128 4.324 4.527 -0.124 0.000 0.300 33 F C 2.125 177.921 175.800 -0.008 0.000 1.089 33 F CA 1.700 59.680 58.000 -0.034 0.000 1.282 33 F CB -0.459 38.507 39.000 -0.056 0.000 1.010 33 F HN 0.002 nan 8.300 nan 0.000 0.485 34 A N 0.027 122.779 122.820 -0.113 0.000 1.877 34 A HA -0.160 4.089 4.320 -0.117 0.000 0.216 34 A C 2.044 179.540 177.584 -0.147 0.000 1.186 34 A CA 1.785 53.704 52.037 -0.196 0.000 0.620 34 A CB -1.470 17.325 19.000 -0.340 0.000 0.822 34 A HN 0.386 nan 8.150 nan 0.000 0.443 35 F N 0.824 120.784 119.950 0.018 0.000 2.234 35 F HA -0.069 4.394 4.527 -0.107 0.000 0.299 35 F C 2.747 178.568 175.800 0.035 0.000 1.087 35 F CA 1.196 59.223 58.000 0.044 0.000 1.340 35 F CB -0.656 38.339 39.000 -0.008 0.000 1.031 35 F HN 0.121 nan 8.300 nan 0.000 0.500 36 S N 0.241 116.001 115.700 0.099 0.000 2.383 36 S HA -0.146 4.253 4.470 -0.117 0.000 0.227 36 S C 2.029 176.559 174.600 -0.116 0.000 1.026 36 S CA 0.864 59.062 58.200 -0.004 0.000 0.981 36 S CB -0.563 62.612 63.200 -0.041 0.000 0.818 36 S HN 0.238 nan 8.310 nan 0.000 0.472 37 L N 0.655 121.709 121.223 -0.282 0.000 2.005 37 L HA -0.047 4.222 4.340 -0.117 0.000 0.207 37 L C 2.063 178.750 176.870 -0.304 0.000 1.072 37 L CA 1.714 56.295 54.840 -0.430 0.000 0.744 37 L CB -0.877 40.753 42.059 -0.716 0.000 0.895 37 L HN 0.340 nan 8.230 nan 0.000 0.433 38 Y N 0.656 120.849 120.300 -0.179 0.000 2.114 38 Y HA -0.381 4.122 4.550 -0.080 0.000 0.282 38 Y C 2.719 178.603 175.900 -0.027 0.000 1.165 38 Y CA 2.569 60.663 58.100 -0.011 0.000 1.148 38 Y CB -0.253 38.350 38.460 0.239 0.000 0.972 38 Y HN 0.270 nan 8.280 nan 0.000 0.504 39 K N -0.439 119.998 120.400 0.062 0.000 2.103 39 K HA -0.240 4.009 4.320 -0.117 0.000 0.207 39 K C 2.005 178.525 176.600 -0.133 0.000 1.048 39 K CA 1.854 58.134 56.287 -0.012 0.000 0.930 39 K CB -0.108 32.426 32.500 0.057 0.000 0.716 39 K HN 0.390 nan 8.250 nan 0.000 0.444 40 Q N 0.463 120.166 119.800 -0.161 0.000 2.123 40 Q HA -0.073 4.196 4.340 -0.117 0.000 0.199 40 Q C 2.299 178.163 176.000 -0.227 0.000 0.966 40 Q CA 1.013 56.712 55.803 -0.173 0.000 0.845 40 Q CB -0.080 28.554 28.738 -0.174 0.000 0.907 40 Q HN 0.402 nan 8.270 nan 0.000 0.439 41 L N -0.021 121.003 121.223 -0.333 0.000 2.083 41 L HA -0.140 4.130 4.340 -0.117 0.000 0.209 41 L C 2.385 179.089 176.870 -0.276 0.000 1.083 41 L CA 0.717 55.339 54.840 -0.364 0.000 0.752 41 L CB -0.453 41.289 42.059 -0.528 0.000 0.899 41 L HN 0.011 nan 8.230 nan 0.000 0.433 42 V N -0.023 119.683 119.914 -0.347 0.000 2.548 42 V HA -0.225 3.825 4.120 -0.117 0.000 0.249 42 V C 2.286 178.298 176.094 -0.136 0.000 1.055 42 V CA 1.287 63.430 62.300 -0.261 0.000 1.065 42 V CB -0.187 31.428 31.823 -0.347 0.000 0.681 42 V HN 0.353 nan 8.190 nan 0.000 0.462 43 L N -0.449 120.698 121.223 -0.126 0.000 2.217 43 L HA -0.113 4.157 4.340 -0.117 0.000 0.211 43 L C 2.482 179.314 176.870 -0.063 0.000 1.107 43 L CA 1.095 55.889 54.840 -0.076 0.000 0.783 43 L CB -0.384 41.633 42.059 -0.070 0.000 0.919 43 L HN 0.242 nan 8.230 nan 0.000 0.442 44 K N 0.730 121.082 120.400 -0.080 0.000 2.062 44 K HA 0.059 4.308 4.320 -0.117 0.000 0.205 44 K C 0.443 177.027 176.600 -0.027 0.000 1.051 44 K CA 1.040 57.295 56.287 -0.053 0.000 0.941 44 K CB 0.164 32.626 32.500 -0.064 0.000 0.719 44 K HN 0.165 nan 8.250 nan 0.000 0.440 45 A N 0.690 123.493 122.820 -0.029 0.000 2.522 45 A HA 0.374 4.624 4.320 -0.117 0.000 0.285 45 A C -2.307 175.270 177.584 -0.011 0.000 1.198 45 A CA -1.147 50.889 52.037 -0.002 0.000 0.742 45 A CB 1.184 20.203 19.000 0.032 0.000 1.176 45 A HN 0.109 nan 8.150 nan 0.000 0.444 46 P HA 0.015 nan 4.420 nan 0.000 0.227 46 P C -0.157 177.159 177.300 0.025 0.000 1.161 46 P CA 1.030 64.132 63.100 0.004 0.000 0.788 46 P CB 0.506 32.210 31.700 0.007 0.000 0.822 47 D N -0.462 119.957 120.400 0.032 0.000 2.650 47 D HA 0.186 4.756 4.640 -0.117 0.000 0.265 47 D C 0.308 176.639 176.300 0.051 0.000 1.339 47 D CA 0.019 54.048 54.000 0.047 0.000 0.816 47 D CB 1.004 41.832 40.800 0.047 0.000 1.091 47 D HN 0.254 nan 8.370 nan 0.000 0.483 48 K N 0.367 120.797 120.400 0.050 0.000 2.306 48 K HA 0.368 4.618 4.320 -0.117 0.000 0.236 48 K C 0.129 176.770 176.600 0.068 0.000 1.013 48 K CA -0.833 55.487 56.287 0.055 0.000 0.857 48 K CB 1.670 34.204 32.500 0.057 0.000 1.214 48 K HN -0.186 nan 8.250 nan 0.000 0.449 49 N N 0.547 119.287 118.700 0.066 0.000 2.482 49 N HA 0.173 4.843 4.740 -0.117 0.000 0.260 49 N C -0.781 174.819 175.510 0.150 0.000 1.236 49 N CA -0.046 53.050 53.050 0.077 0.000 0.938 49 N CB 1.022 39.538 38.487 0.048 0.000 1.128 49 N HN 0.121 nan 8.380 nan 0.000 0.448 50 V N 1.900 121.934 119.914 0.200 0.000 2.735 50 V HA 0.573 4.623 4.120 -0.117 0.000 0.310 50 V C -0.549 175.768 176.094 0.371 0.000 1.061 50 V CA -0.770 61.730 62.300 0.335 0.000 0.913 50 V CB 1.962 33.991 31.823 0.342 0.000 1.005 50 V HN 0.560 nan 8.190 nan 0.000 0.428 51 I N 5.971 126.848 120.570 0.511 0.000 2.702 51 I HA 0.735 4.834 4.170 -0.117 0.000 0.287 51 I C -1.546 174.993 176.117 0.705 0.000 1.342 51 I CA -0.509 61.065 61.300 0.457 0.000 1.063 51 I CB 1.595 39.771 38.000 0.294 0.000 1.331 51 I HN 0.601 nan 8.210 nan 0.000 0.427 52 F N 3.906 124.120 119.950 0.441 0.000 2.693 52 F HA 0.753 5.241 4.527 -0.065 0.000 0.309 52 F C -1.396 174.650 175.800 0.410 0.000 1.129 52 F CA -0.957 57.357 58.000 0.524 0.000 0.948 52 F CB 1.273 40.454 39.000 0.303 0.000 1.315 52 F HN 0.363 nan 8.300 nan 0.000 0.447 53 S N 2.798 118.808 115.700 0.516 0.000 2.577 53 S HA 0.481 4.880 4.470 -0.117 0.000 0.294 53 S C -2.081 172.579 174.600 0.099 0.000 1.161 53 S CA -1.557 56.674 58.200 0.053 0.000 1.143 53 S CB 0.676 63.897 63.200 0.035 0.000 0.991 53 S HN 0.530 nan 8.310 nan 0.000 0.475 54 P HA -0.105 nan 4.420 nan 0.000 0.215 54 P C -1.514 175.910 177.300 0.207 0.000 1.157 54 P CA 1.334 64.567 63.100 0.221 0.000 0.874 54 P CB -0.668 31.106 31.700 0.124 0.000 0.790 55 P HA -0.118 nan 4.420 nan 0.000 0.221 55 P C 1.660 179.053 177.300 0.156 0.000 1.145 55 P CA 1.537 64.722 63.100 0.142 0.000 0.795 55 P CB -0.218 31.547 31.700 0.109 0.000 0.775 56 S N -0.554 115.231 115.700 0.141 0.000 2.377 56 S HA 0.001 4.401 4.470 -0.117 0.000 0.223 56 S C 1.951 176.664 174.600 0.188 0.000 1.030 56 S CA 0.340 58.644 58.200 0.173 0.000 0.970 56 S CB -0.753 62.600 63.200 0.256 0.000 0.830 56 S HN -0.022 nan 8.310 nan 0.000 0.473 57 I N 1.153 121.837 120.570 0.190 0.000 2.315 57 I HA -0.093 4.006 4.170 -0.117 0.000 0.248 57 I C 2.488 178.685 176.117 0.133 0.000 1.117 57 I CA 0.858 62.267 61.300 0.182 0.000 1.404 57 I CB -0.369 37.735 38.000 0.174 0.000 1.071 57 I HN 0.274 nan 8.210 nan 0.000 0.419 58 S N 0.247 116.020 115.700 0.123 0.000 2.355 58 S HA -0.142 4.258 4.470 -0.117 0.000 0.222 58 S C 2.077 176.624 174.600 -0.089 0.000 1.031 58 S CA 1.869 60.046 58.200 -0.040 0.000 0.993 58 S CB -0.283 62.992 63.200 0.124 0.000 0.859 58 S HN 0.442 nan 8.310 nan 0.000 0.453 59 T N 2.362 116.939 114.554 0.037 0.000 2.821 59 T HA 0.020 4.299 4.350 -0.117 0.000 0.267 59 T C 2.133 176.749 174.700 -0.140 0.000 1.046 59 T CA 1.117 63.153 62.100 -0.108 0.000 1.139 59 T CB -0.450 68.501 68.868 0.139 0.000 0.871 59 T HN 0.433 nan 8.240 nan 0.000 0.454 60 A N 1.502 124.320 122.820 -0.004 0.000 1.877 60 A HA 0.007 4.256 4.320 -0.117 0.000 0.216 60 A C 2.302 179.885 177.584 -0.002 0.000 1.186 60 A CA 1.195 53.276 52.037 0.074 0.000 0.620 60 A CB -0.870 18.214 19.000 0.139 0.000 0.822 60 A HN 0.468 nan 8.150 nan 0.000 0.443 61 L N -0.916 120.270 121.223 -0.062 0.000 2.083 61 L HA -0.189 4.080 4.340 -0.117 0.000 0.209 61 L C 3.028 179.792 176.870 -0.176 0.000 1.083 61 L CA 1.124 55.906 54.840 -0.097 0.000 0.752 61 L CB -0.575 41.430 42.059 -0.090 0.000 0.899 61 L HN 0.452 nan 8.230 nan 0.000 0.433 62 A N -0.586 122.041 122.820 -0.321 0.000 2.014 62 A HA -0.206 4.043 4.320 -0.117 0.000 0.218 62 A C 2.116 179.498 177.584 -0.338 0.000 1.163 62 A CA 0.861 52.646 52.037 -0.419 0.000 0.652 62 A CB -0.581 17.854 19.000 -0.942 0.000 0.808 62 A HN 0.375 nan 8.150 nan 0.000 0.449 63 F N 0.536 120.096 119.950 -0.650 0.000 2.146 63 F HA -0.095 4.362 4.527 -0.117 0.000 0.298 63 F C 1.768 177.352 175.800 -0.360 0.000 1.096 63 F CA 1.315 58.800 58.000 -0.859 0.000 1.275 63 F CB -0.583 38.023 39.000 -0.656 0.000 1.008 63 F HN 0.232 nan 8.300 nan 0.000 0.480 64 L N 0.772 121.859 121.223 -0.227 0.000 2.027 64 L HA -0.117 4.152 4.340 -0.117 0.000 0.206 64 L C 2.575 179.360 176.870 -0.142 0.000 1.074 64 L CA 2.403 57.109 54.840 -0.224 0.000 0.745 64 L CB -1.447 40.514 42.059 -0.164 0.000 0.898 64 L HN 0.255 nan 8.230 nan 0.000 0.433 65 S N -0.812 114.832 115.700 -0.094 0.000 2.493 65 S HA -0.199 4.201 4.470 -0.117 0.000 0.243 65 S C 1.963 176.598 174.600 0.059 0.000 0.991 65 S CA 1.190 59.374 58.200 -0.027 0.000 0.957 65 S CB -1.084 62.110 63.200 -0.010 0.000 0.756 65 S HN 0.440 nan 8.310 nan 0.000 0.521 66 L N 1.937 123.218 121.223 0.096 0.000 2.131 66 L HA 0.242 4.511 4.340 -0.117 0.000 0.210 66 L C 1.963 178.878 176.870 0.075 0.000 1.092 66 L CA 1.736 56.666 54.840 0.149 0.000 0.759 66 L CB -0.927 41.236 42.059 0.174 0.000 0.903 66 L HN 0.479 nan 8.230 nan 0.000 0.435 67 G N -1.529 107.260 108.800 -0.020 0.000 3.805 67 G HA2 0.533 4.422 3.960 -0.117 0.000 0.290 67 G HA3 0.533 4.422 3.960 -0.117 0.000 0.290 67 G C 0.088 174.757 174.900 -0.384 0.000 1.077 67 G CA 0.338 45.289 45.100 -0.247 0.000 0.852 67 G HN 0.494 nan 8.290 nan 0.000 0.531 68 A N 0.093 122.728 122.820 -0.309 0.000 2.299 68 A HA 0.903 5.152 4.320 -0.117 0.000 0.332 68 A C -0.884 176.523 177.584 -0.296 0.000 1.131 68 A CA -0.614 51.256 52.037 -0.278 0.000 0.844 68 A CB 1.264 20.185 19.000 -0.132 0.000 1.251 68 A HN 0.478 nan 8.150 nan 0.000 0.486 69 H N 0.160 119.208 119.070 -0.037 0.000 3.012 69 H HA 0.376 4.862 4.556 -0.117 0.000 0.367 69 H C -0.017 175.300 175.328 -0.018 0.000 1.211 69 H CA -0.805 55.229 56.048 -0.023 0.000 1.139 69 H CB 1.425 31.169 29.762 -0.029 0.000 1.838 69 H HN 0.905 nan 8.280 nan 0.000 0.550 70 N N -0.554 118.224 118.700 0.131 0.000 1.202 70 N HA -0.262 4.408 4.740 -0.117 0.000 0.108 70 N C 1.078 176.617 175.510 0.047 0.000 0.816 70 N CA 1.522 54.608 53.050 0.060 0.000 0.848 70 N CB -1.209 37.303 38.487 0.041 0.000 0.972 70 N HN 0.671 nan 8.380 nan 0.000 0.645 71 T N 0.981 115.555 114.554 0.033 0.000 2.685 71 T HA -0.174 4.105 4.350 -0.117 0.000 0.268 71 T C 1.831 176.546 174.700 0.025 0.000 1.034 71 T CA 2.540 64.658 62.100 0.029 0.000 1.149 71 T CB -0.613 68.269 68.868 0.023 0.000 0.860 71 T HN 0.557 nan 8.240 nan 0.000 0.449 72 T N 1.923 116.486 114.554 0.015 0.000 2.746 72 T HA -0.043 4.236 4.350 -0.117 0.000 0.267 72 T C 1.868 176.566 174.700 -0.003 0.000 1.039 72 T CA 0.999 63.094 62.100 -0.007 0.000 1.142 72 T CB -0.409 68.438 68.868 -0.036 0.000 0.866 72 T HN 0.186 nan 8.240 nan 0.000 0.444 73 L N 1.088 122.321 121.223 0.017 0.000 2.027 73 L HA -0.041 4.228 4.340 -0.117 0.000 0.206 73 L C 2.469 179.362 176.870 0.039 0.000 1.074 73 L CA 1.920 56.777 54.840 0.029 0.000 0.745 73 L CB -1.316 40.782 42.059 0.065 0.000 0.898 73 L HN 0.136 nan 8.230 nan 0.000 0.433 74 T N -0.254 114.326 114.554 0.044 0.000 2.759 74 T HA -0.179 4.101 4.350 -0.117 0.000 0.269 74 T C 1.675 176.408 174.700 0.055 0.000 1.042 74 T CA 1.792 63.922 62.100 0.050 0.000 1.140 74 T CB -0.265 68.630 68.868 0.045 0.000 0.864 74 T HN 0.501 nan 8.240 nan 0.000 0.455 75 E N 0.397 120.626 120.200 0.048 0.000 2.150 75 E HA -0.019 4.260 4.350 -0.117 0.000 0.193 75 E C 2.145 178.783 176.600 0.063 0.000 0.985 75 E CA 0.737 57.171 56.400 0.057 0.000 0.814 75 E CB -0.209 29.523 29.700 0.053 0.000 0.752 75 E HN 0.508 nan 8.360 nan 0.000 0.466 76 I N 1.043 121.640 120.570 0.044 0.000 2.163 76 I HA -0.261 3.838 4.170 -0.117 0.000 0.240 76 I C 2.367 178.523 176.117 0.065 0.000 1.081 76 I CA 0.997 62.319 61.300 0.037 0.000 1.353 76 I CB -0.250 37.747 38.000 -0.005 0.000 1.054 76 I HN 0.083 nan 8.210 nan 0.000 0.407 77 L N 0.470 121.739 121.223 0.078 0.000 2.083 77 L HA -0.203 4.067 4.340 -0.117 0.000 0.209 77 L C 2.447 179.449 176.870 0.219 0.000 1.083 77 L CA 1.526 56.453 54.840 0.145 0.000 0.752 77 L CB -0.594 41.511 42.059 0.076 0.000 0.899 77 L HN 0.215 nan 8.230 nan 0.000 0.433 78 K N -0.063 120.424 120.400 0.146 0.000 2.167 78 K HA -0.003 4.246 4.320 -0.117 0.000 0.203 78 K C 2.166 178.843 176.600 0.128 0.000 1.052 78 K CA 0.888 57.257 56.287 0.137 0.000 0.956 78 K CB -0.272 32.288 32.500 0.101 0.000 0.735 78 K HN 0.324 nan 8.250 nan 0.000 0.451 79 G N 1.276 110.149 108.800 0.122 0.000 2.432 79 G HA2 -0.201 3.689 3.960 -0.117 0.000 0.219 79 G HA3 -0.201 3.689 3.960 -0.117 0.000 0.219 79 G C 1.295 176.298 174.900 0.171 0.000 1.135 79 G CA 0.422 45.608 45.100 0.143 0.000 0.767 79 G HN 0.127 nan 8.290 nan 0.000 0.550 80 L N -0.547 120.725 121.223 0.081 0.000 2.610 80 L HA 0.091 4.361 4.340 -0.117 0.000 0.232 80 L C 0.846 177.642 176.870 -0.123 0.000 1.149 80 L CA 0.166 54.939 54.840 -0.111 0.000 0.872 80 L CB 0.052 42.084 42.059 -0.046 0.000 0.992 80 L HN 0.084 nan 8.230 nan 0.000 0.447 81 K N -1.607 118.802 120.400 0.015 0.000 3.379 81 K HA -0.170 4.079 4.320 -0.117 0.000 0.300 81 K C -0.411 176.120 176.600 -0.115 0.000 1.302 81 K CA 0.680 56.950 56.287 -0.030 0.000 0.877 81 K CB -2.482 30.006 32.500 -0.020 0.000 1.343 81 K HN 0.107 nan 8.250 nan 0.000 0.488 82 F N 2.045 122.022 119.950 0.044 0.000 2.371 82 F HA 0.196 4.658 4.527 -0.109 0.000 0.329 82 F C 1.385 177.205 175.800 0.033 0.000 1.107 82 F CA -0.590 57.430 58.000 0.033 0.000 1.137 82 F CB 0.643 39.664 39.000 0.034 0.000 1.214 82 F HN 0.073 nan 8.300 nan 0.000 0.536 83 N N 3.385 122.227 118.700 0.237 0.000 2.500 83 N HA 0.274 4.943 4.740 -0.117 0.000 0.236 83 N C 0.255 175.841 175.510 0.125 0.000 1.022 83 N CA -0.385 52.748 53.050 0.138 0.000 0.935 83 N CB 0.962 39.504 38.487 0.092 0.000 1.147 83 N HN 0.611 nan 8.380 nan 0.000 0.512 84 L N 1.249 122.536 121.223 0.106 0.000 2.275 84 L HA -0.099 4.171 4.340 -0.117 0.000 0.215 84 L C 1.837 178.738 176.870 0.052 0.000 1.119 84 L CA 0.954 55.837 54.840 0.073 0.000 0.790 84 L CB -0.393 41.705 42.059 0.065 0.000 0.919 84 L HN 0.620 nan 8.230 nan 0.000 0.443 85 T N -0.877 113.708 114.554 0.051 0.000 3.072 85 T HA -0.061 4.219 4.350 -0.117 0.000 0.266 85 T C 1.511 176.232 174.700 0.035 0.000 1.127 85 T CA 0.894 63.017 62.100 0.038 0.000 1.107 85 T CB 0.026 68.915 68.868 0.035 0.000 0.910 85 T HN 0.352 nan 8.240 nan 0.000 0.513 86 E N 0.176 120.403 120.200 0.045 0.000 2.421 86 E HA 0.143 4.423 4.350 -0.117 0.000 0.209 86 E C 0.862 177.485 176.600 0.038 0.000 0.871 86 E CA 0.291 56.715 56.400 0.040 0.000 1.064 86 E CB 0.636 30.364 29.700 0.046 0.000 1.075 86 E HN 0.254 nan 8.360 nan 0.000 0.513 87 T N 1.061 115.641 114.554 0.043 0.000 2.861 87 T HA 0.349 4.629 4.350 -0.117 0.000 0.287 87 T C -0.404 174.297 174.700 0.002 0.000 1.003 87 T CA -0.544 61.569 62.100 0.022 0.000 0.977 87 T CB 1.321 70.205 68.868 0.025 0.000 0.996 87 T HN 0.051 nan 8.240 nan 0.000 0.448 88 S N 3.035 118.733 115.700 -0.003 0.000 2.632 88 S HA 0.308 4.708 4.470 -0.117 0.000 0.271 88 S C 1.258 175.856 174.600 -0.005 0.000 1.260 88 S CA -0.501 57.701 58.200 0.003 0.000 1.010 88 S CB 1.263 64.470 63.200 0.012 0.000 0.965 88 S HN 0.934 nan 8.310 nan 0.000 0.534 89 E N 1.607 121.822 120.200 0.026 0.000 2.097 89 E HA -0.235 4.044 4.350 -0.117 0.000 0.196 89 E C 2.109 178.814 176.600 0.175 0.000 1.000 89 E CA 1.445 57.894 56.400 0.081 0.000 0.804 89 E CB -0.646 29.126 29.700 0.120 0.000 0.740 89 E HN 0.851 nan 8.360 nan 0.000 0.454 90 A N 1.335 124.219 122.820 0.107 0.000 1.892 90 A HA -0.239 4.011 4.320 -0.117 0.000 0.218 90 A C 1.987 179.630 177.584 0.098 0.000 1.188 90 A CA 1.881 53.977 52.037 0.098 0.000 0.631 90 A CB -0.590 18.432 19.000 0.036 0.000 0.822 90 A HN 0.299 nan 8.150 nan 0.000 0.447 91 E N 0.036 120.259 120.200 0.038 0.000 2.153 91 E HA -0.128 4.152 4.350 -0.117 0.000 0.194 91 E C 1.903 178.485 176.600 -0.029 0.000 0.988 91 E CA 0.914 57.316 56.400 0.002 0.000 0.811 91 E CB -0.519 29.171 29.700 -0.018 0.000 0.746 91 E HN 0.768 nan 8.360 nan 0.000 0.466 92 I N 0.438 120.959 120.570 -0.083 0.000 2.315 92 I HA -0.249 3.851 4.170 -0.117 0.000 0.248 92 I C 1.946 178.049 176.117 -0.022 0.000 1.117 92 I CA 1.159 62.316 61.300 -0.239 0.000 1.404 92 I CB -0.298 37.378 38.000 -0.539 0.000 1.071 92 I HN 0.116 nan 8.210 nan 0.000 0.419 93 H N -0.283 118.833 119.070 0.077 0.000 2.462 93 H HA -0.107 4.380 4.556 -0.115 0.000 0.292 93 H C 2.131 177.471 175.328 0.020 0.000 1.049 93 H CA 0.828 56.949 56.048 0.122 0.000 1.334 93 H CB -0.018 29.801 29.762 0.094 0.000 1.404 93 H HN 0.327 nan 8.280 nan 0.000 0.544 94 Q N 0.336 120.201 119.800 0.108 0.000 2.123 94 Q HA -0.116 4.153 4.340 -0.117 0.000 0.199 94 Q C 1.807 177.822 176.000 0.025 0.000 0.966 94 Q CA 1.392 57.220 55.803 0.042 0.000 0.845 94 Q CB 0.176 28.930 28.738 0.027 0.000 0.907 94 Q HN 0.391 nan 8.270 nan 0.000 0.439 95 S N 0.250 115.941 115.700 -0.015 0.000 2.368 95 S HA -0.097 4.303 4.470 -0.117 0.000 0.225 95 S C 1.462 175.982 174.600 -0.134 0.000 1.030 95 S CA 1.079 59.215 58.200 -0.106 0.000 0.999 95 S CB -0.307 62.778 63.200 -0.192 0.000 0.844 95 S HN 0.358 nan 8.310 nan 0.000 0.459 96 F N 1.730 121.669 119.950 -0.018 0.000 2.325 96 F HA 0.012 4.468 4.527 -0.119 0.000 0.299 96 F C 2.637 178.362 175.800 -0.125 0.000 1.090 96 F CA 0.746 58.728 58.000 -0.030 0.000 1.392 96 F CB -0.341 38.664 39.000 0.007 0.000 1.053 96 F HN 0.218 nan 8.300 nan 0.000 0.521 97 Q N -0.647 119.134 119.800 -0.031 0.000 2.123 97 Q HA -0.234 4.035 4.340 -0.117 0.000 0.199 97 Q C 2.378 178.362 176.000 -0.027 0.000 0.966 97 Q CA 1.375 57.112 55.803 -0.110 0.000 0.845 97 Q CB -0.329 28.340 28.738 -0.114 0.000 0.907 97 Q HN 0.455 nan 8.270 nan 0.000 0.439 98 H N 0.350 119.379 119.070 -0.067 0.000 2.389 98 H HA -0.123 4.361 4.556 -0.120 0.000 0.299 98 H C 2.043 177.345 175.328 -0.044 0.000 1.081 98 H CA 1.355 57.372 56.048 -0.053 0.000 1.345 98 H CB 0.052 29.781 29.762 -0.054 0.000 1.393 98 H HN 0.324 nan 8.280 nan 0.000 0.520 99 L N 0.882 122.188 121.223 0.138 0.000 2.131 99 L HA -0.116 4.153 4.340 -0.117 0.000 0.210 99 L C 2.295 179.187 176.870 0.037 0.000 1.092 99 L CA 1.171 56.068 54.840 0.096 0.000 0.759 99 L CB -0.662 41.414 42.059 0.027 0.000 0.903 99 L HN 0.229 nan 8.230 nan 0.000 0.435 100 L N -1.214 120.014 121.223 0.008 0.000 2.131 100 L HA -0.086 4.183 4.340 -0.117 0.000 0.206 100 L C 2.630 179.463 176.870 -0.062 0.000 1.087 100 L CA 0.881 55.707 54.840 -0.024 0.000 0.767 100 L CB -0.388 41.648 42.059 -0.037 0.000 0.917 100 L HN 0.149 nan 8.230 nan 0.000 0.441 101 R N -0.517 119.920 120.500 -0.104 0.000 2.148 101 R HA -0.103 4.167 4.340 -0.117 0.000 0.223 101 R C 2.378 178.602 176.300 -0.127 0.000 1.088 101 R CA 1.702 57.725 56.100 -0.129 0.000 0.985 101 R CB -0.414 29.776 30.300 -0.183 0.000 0.880 101 R HN 0.518 nan 8.270 nan 0.000 0.451 102 T N -0.865 113.609 114.554 -0.134 0.000 2.814 102 T HA 0.023 4.303 4.350 -0.117 0.000 0.254 102 T C 2.017 176.701 174.700 -0.026 0.000 1.037 102 T CA 0.340 62.394 62.100 -0.076 0.000 1.143 102 T CB -0.359 68.493 68.868 -0.027 0.000 0.866 102 T HN 0.036 nan 8.240 nan 0.000 0.431 103 L N 1.422 122.633 121.223 -0.021 0.000 1.963 103 L HA -0.122 4.148 4.340 -0.117 0.000 0.220 103 L C 1.096 177.939 176.870 -0.045 0.000 1.076 103 L CA 1.290 56.102 54.840 -0.047 0.000 0.772 103 L CB -1.116 40.904 42.059 -0.066 0.000 0.892 103 L HN 0.340 nan 8.230 nan 0.000 0.435 104 N N 2.156 120.835 118.700 -0.035 0.000 2.355 104 N HA -0.100 4.570 4.740 -0.117 0.000 0.282 104 N C -0.011 175.493 175.510 -0.010 0.000 1.374 104 N CA 0.886 53.926 53.050 -0.016 0.000 0.929 104 N CB 0.086 38.564 38.487 -0.016 0.000 1.278 104 N HN 0.362 nan 8.380 nan 0.000 0.491 105 Q N 1.468 121.267 119.800 -0.002 0.000 3.966 105 Q HA 0.090 4.360 4.340 -0.117 0.000 0.198 105 Q C -1.407 174.594 176.000 0.001 0.000 0.872 105 Q CA -0.254 55.549 55.803 -0.001 0.000 0.767 105 Q CB 0.194 28.931 28.738 -0.001 0.000 1.516 105 Q HN 0.211 nan 8.270 nan 0.000 0.434 106 S N 1.093 116.802 115.700 0.014 0.000 3.170 106 S HA 0.265 4.665 4.470 -0.117 0.000 0.257 106 S C 0.427 175.032 174.600 0.007 0.000 1.284 106 S CA 0.394 58.607 58.200 0.020 0.000 0.973 106 S CB 0.568 63.802 63.200 0.057 0.000 1.330 106 S HN 0.740 nan 8.310 nan 0.000 0.493 107 S N 0.175 115.872 115.700 -0.005 0.000 3.299 107 S HA 0.019 4.418 4.470 -0.117 0.000 0.213 107 S C -0.153 174.441 174.600 -0.009 0.000 0.997 107 S CA -0.409 57.788 58.200 -0.005 0.000 1.189 107 S CB -0.159 63.041 63.200 -0.000 0.000 1.106 107 S HN 0.415 nan 8.310 nan 0.000 0.403 108 D N 3.392 123.788 120.400 -0.007 0.000 2.941 108 D HA 0.244 4.813 4.640 -0.117 0.000 0.236 108 D C 0.165 176.458 176.300 -0.012 0.000 1.147 108 D CA 0.488 54.487 54.000 -0.002 0.000 0.975 108 D CB -0.060 40.746 40.800 0.010 0.000 1.162 108 D HN 0.364 nan 8.370 nan 0.000 0.444 109 E N -0.965 119.220 120.200 -0.025 0.000 3.904 109 E HA -0.269 4.011 4.350 -0.117 0.000 0.316 109 E C 0.314 176.855 176.600 -0.097 0.000 0.643 109 E CA 0.710 57.084 56.400 -0.044 0.000 1.129 109 E CB -0.927 28.763 29.700 -0.017 0.000 1.635 109 E HN 0.318 nan 8.360 nan 0.000 0.424 110 L N 2.188 123.356 121.223 -0.092 0.000 2.295 110 L HA 0.294 4.564 4.340 -0.117 0.000 0.281 110 L C -0.227 176.548 176.870 -0.159 0.000 1.018 110 L CA -0.002 54.741 54.840 -0.162 0.000 0.841 110 L CB 1.153 43.172 42.059 -0.067 0.000 1.218 110 L HN -0.053 nan 8.230 nan 0.000 0.424 111 Q N 4.639 124.285 119.800 -0.257 0.000 2.278 111 Q HA 0.617 4.887 4.340 -0.117 0.000 0.257 111 Q C -1.457 174.435 176.000 -0.179 0.000 0.928 111 Q CA -0.642 55.069 55.803 -0.152 0.000 0.932 111 Q CB 2.437 31.139 28.738 -0.059 0.000 1.221 111 Q HN 0.554 nan 8.270 nan 0.000 0.434 112 L N 2.132 123.337 121.223 -0.030 0.000 2.505 112 L HA 0.513 4.783 4.340 -0.117 0.000 0.266 112 L C -1.410 175.493 176.870 0.055 0.000 0.954 112 L CA -0.021 54.828 54.840 0.015 0.000 0.852 112 L CB 2.299 44.329 42.059 -0.048 0.000 1.282 112 L HN 0.686 nan 8.230 nan 0.000 0.403 113 S N 4.722 120.497 115.700 0.126 0.000 2.546 113 S HA 0.900 5.299 4.470 -0.117 0.000 0.274 113 S C -0.890 173.748 174.600 0.063 0.000 1.121 113 S CA -0.764 57.505 58.200 0.114 0.000 0.887 113 S CB 1.895 65.214 63.200 0.197 0.000 1.094 113 S HN 0.887 nan 8.310 nan 0.000 0.474 114 M N 1.970 121.526 119.600 -0.074 0.000 2.371 114 M HA 0.681 5.091 4.480 -0.117 0.000 0.287 114 M C -1.221 174.801 176.300 -0.464 0.000 1.149 114 M CA -0.093 55.035 55.300 -0.285 0.000 0.929 114 M CB 1.878 34.384 32.600 -0.156 0.000 1.683 114 M HN 1.134 nan 8.290 nan 0.000 0.470 115 G N 2.584 110.775 108.800 -1.016 0.000 2.672 115 G HA2 0.607 4.496 3.960 -0.117 0.000 0.292 115 G HA3 0.607 4.496 3.960 -0.117 0.000 0.292 115 G C -1.959 172.710 174.900 -0.385 0.000 1.375 115 G CA -0.617 44.099 45.100 -0.640 0.000 0.890 115 G HN 0.710 nan 8.290 nan 0.000 0.476 116 N N -0.697 117.935 118.700 -0.113 0.000 2.328 116 N HA 0.828 5.498 4.740 -0.117 0.000 0.299 116 N C -0.548 175.036 175.510 0.123 0.000 1.179 116 N CA -0.178 52.827 53.050 -0.075 0.000 0.793 116 N CB 2.403 40.572 38.487 -0.530 0.000 1.366 116 N HN 0.982 nan 8.380 nan 0.000 0.493 117 A N 0.486 123.460 122.820 0.257 0.000 2.586 117 A HA 0.668 4.918 4.320 -0.117 0.000 0.291 117 A C -1.553 176.201 177.584 0.284 0.000 1.062 117 A CA -0.715 51.453 52.037 0.219 0.000 0.666 117 A CB 1.255 20.410 19.000 0.258 0.000 1.281 117 A HN 0.638 nan 8.150 nan 0.000 0.421 118 M N -0.277 119.357 119.600 0.056 0.000 2.386 118 M HA 0.829 5.239 4.480 -0.117 0.000 0.293 118 M C -1.992 174.299 176.300 -0.015 0.000 1.120 118 M CA -0.241 55.135 55.300 0.127 0.000 0.909 118 M CB 1.666 34.327 32.600 0.101 0.000 1.661 118 M HN 0.395 nan 8.290 nan 0.000 0.452 119 F N 2.321 122.390 119.950 0.199 0.000 2.388 119 F HA 0.670 5.125 4.527 -0.119 0.000 0.358 119 F C -0.439 175.520 175.800 0.266 0.000 1.122 119 F CA -0.672 57.461 58.000 0.221 0.000 1.056 119 F CB 1.931 41.064 39.000 0.223 0.000 1.155 119 F HN 0.362 nan 8.300 nan 0.000 0.461 120 V N 3.373 123.466 119.914 0.298 0.000 2.628 120 V HA 0.366 4.415 4.120 -0.117 0.000 0.306 120 V C -0.301 175.946 176.094 0.254 0.000 1.045 120 V CA -1.498 60.972 62.300 0.283 0.000 0.905 120 V CB 1.903 33.816 31.823 0.150 0.000 0.997 120 V HN 0.675 nan 8.190 nan 0.000 0.436 121 K N 2.810 123.428 120.400 0.363 0.000 2.401 121 K HA 0.223 4.472 4.320 -0.117 0.000 0.278 121 K C -0.051 176.625 176.600 0.126 0.000 1.018 121 K CA -0.188 56.263 56.287 0.273 0.000 0.981 121 K CB 0.658 33.371 32.500 0.355 0.000 0.933 121 K HN 0.699 nan 8.250 nan 0.000 0.477 122 E N 3.079 123.319 120.200 0.067 0.000 2.608 122 E HA -0.185 4.095 4.350 -0.117 0.000 0.259 122 E C -0.669 175.959 176.600 0.046 0.000 0.951 122 E CA 0.754 57.179 56.400 0.042 0.000 0.945 122 E CB 0.071 29.784 29.700 0.022 0.000 0.916 122 E HN 0.569 nan 8.360 nan 0.000 0.477 123 Q N 0.120 119.941 119.800 0.035 0.000 2.456 123 Q HA -0.213 4.057 4.340 -0.117 0.000 0.325 123 Q C -1.265 174.755 176.000 0.034 0.000 1.453 123 Q CA -0.016 55.804 55.803 0.030 0.000 0.848 123 Q CB -1.060 27.693 28.738 0.025 0.000 1.123 123 Q HN 0.279 nan 8.270 nan 0.000 0.374 124 L N 0.596 121.842 121.223 0.038 0.000 2.372 124 L HA 0.449 4.719 4.340 -0.117 0.000 0.273 124 L C -0.320 176.566 176.870 0.027 0.000 0.989 124 L CA -0.018 54.843 54.840 0.035 0.000 0.841 124 L CB 2.140 44.231 42.059 0.054 0.000 1.225 124 L HN 0.175 nan 8.230 nan 0.000 0.414 125 S N 5.593 121.302 115.700 0.015 0.000 2.549 125 S HA 0.611 5.011 4.470 -0.117 0.000 0.283 125 S C -0.228 174.377 174.600 0.009 0.000 1.320 125 S CA -0.161 58.046 58.200 0.013 0.000 1.058 125 S CB 0.307 63.510 63.200 0.005 0.000 0.882 125 S HN 0.535 nan 8.310 nan 0.000 0.498 126 L N 2.543 123.783 121.223 0.028 0.000 2.371 126 L HA 0.509 4.779 4.340 -0.117 0.000 0.262 126 L C -0.627 176.281 176.870 0.062 0.000 1.006 126 L CA -0.924 53.945 54.840 0.048 0.000 0.818 126 L CB 1.392 43.529 42.059 0.130 0.000 1.354 126 L HN 0.434 nan 8.230 nan 0.000 0.415 127 L N 1.762 123.026 121.223 0.069 0.000 2.416 127 L HA 0.077 4.347 4.340 -0.117 0.000 0.272 127 L C 0.986 177.922 176.870 0.110 0.000 1.161 127 L CA -0.387 54.498 54.840 0.075 0.000 0.845 127 L CB 0.523 42.619 42.059 0.061 0.000 1.119 127 L HN 0.677 nan 8.230 nan 0.000 0.464 128 D N 1.973 122.412 120.400 0.066 0.000 2.149 128 D HA -0.228 4.342 4.640 -0.117 0.000 0.194 128 D C 1.958 178.290 176.300 0.054 0.000 1.001 128 D CA 1.576 55.606 54.000 0.050 0.000 0.849 128 D CB 0.093 40.910 40.800 0.029 0.000 0.939 128 D HN 0.532 nan 8.370 nan 0.000 0.449 129 R N -0.329 120.212 120.500 0.069 0.000 2.092 129 R HA -0.138 4.132 4.340 -0.117 0.000 0.231 129 R C 2.307 178.661 176.300 0.091 0.000 1.119 129 R CA 0.671 56.809 56.100 0.064 0.000 0.970 129 R CB -0.357 29.982 30.300 0.065 0.000 0.864 129 R HN 0.093 nan 8.270 nan 0.000 0.440 130 F N 1.615 121.553 119.950 -0.019 0.000 2.075 130 F HA -0.205 4.251 4.527 -0.118 0.000 0.297 130 F C 2.356 178.151 175.800 -0.008 0.000 1.113 130 F CA 2.241 60.223 58.000 -0.030 0.000 1.218 130 F CB -0.879 38.086 39.000 -0.059 0.000 0.984 130 F HN 0.130 nan 8.300 nan 0.000 0.472 131 T N -1.930 112.573 114.554 -0.084 0.000 2.746 131 T HA -0.259 4.020 4.350 -0.117 0.000 0.267 131 T C 1.922 176.537 174.700 -0.141 0.000 1.039 131 T CA 1.559 63.558 62.100 -0.167 0.000 1.142 131 T CB -0.847 68.006 68.868 -0.025 0.000 0.866 131 T HN 0.596 nan 8.240 nan 0.000 0.444 132 E N 1.441 121.598 120.200 -0.071 0.000 2.015 132 E HA -0.198 4.082 4.350 -0.117 0.000 0.191 132 E C 1.865 178.435 176.600 -0.050 0.000 0.991 132 E CA 1.674 58.046 56.400 -0.047 0.000 0.802 132 E CB -0.279 29.409 29.700 -0.020 0.000 0.759 132 E HN 0.544 nan 8.360 nan 0.000 0.447 133 D N 0.404 120.775 120.400 -0.048 0.000 2.123 133 D HA -0.153 4.416 4.640 -0.117 0.000 0.196 133 D C 1.841 178.158 176.300 0.027 0.000 0.992 133 D CA 1.570 55.560 54.000 -0.017 0.000 0.833 133 D CB -0.222 40.573 40.800 -0.008 0.000 0.954 133 D HN 0.341 nan 8.370 nan 0.000 0.455 134 A N 0.608 123.391 122.820 -0.061 0.000 1.940 134 A HA -0.261 3.989 4.320 -0.117 0.000 0.219 134 A C 2.026 179.671 177.584 0.102 0.000 1.176 134 A CA 1.779 53.864 52.037 0.081 0.000 0.631 134 A CB -0.510 18.371 19.000 -0.198 0.000 0.814 134 A HN 0.168 nan 8.150 nan 0.000 0.446 135 K N -0.649 119.747 120.400 -0.007 0.000 2.031 135 K HA -0.111 4.139 4.320 -0.117 0.000 0.205 135 K C 2.348 178.938 176.600 -0.018 0.000 1.049 135 K CA 1.327 57.602 56.287 -0.019 0.000 0.939 135 K CB -0.204 32.269 32.500 -0.044 0.000 0.717 135 K HN 0.400 nan 8.250 nan 0.000 0.438 136 R N 0.275 120.764 120.500 -0.019 0.000 2.115 136 R HA -0.022 4.248 4.340 -0.117 0.000 0.226 136 R C 1.962 178.228 176.300 -0.056 0.000 1.100 136 R CA 1.030 57.111 56.100 -0.032 0.000 0.980 136 R CB 0.071 30.355 30.300 -0.027 0.000 0.875 136 R HN 0.235 nan 8.270 nan 0.000 0.445 137 L N -1.766 119.421 121.223 -0.061 0.000 2.425 137 L HA 0.092 4.361 4.340 -0.117 0.000 0.215 137 L C 0.816 177.422 176.870 -0.439 0.000 1.065 137 L CA 0.400 55.109 54.840 -0.218 0.000 0.842 137 L CB 0.267 42.202 42.059 -0.208 0.000 1.033 137 L HN 0.127 nan 8.230 nan 0.000 0.474 138 Y N -0.430 119.832 120.300 -0.063 0.000 2.557 138 Y HA 0.362 4.840 4.550 -0.120 0.000 0.247 138 Y C 1.566 177.327 175.900 -0.231 0.000 1.164 138 Y CA -0.068 57.911 58.100 -0.201 0.000 1.218 138 Y CB 0.549 38.744 38.460 -0.442 0.000 1.210 138 Y HN 0.131 nan 8.280 nan 0.000 0.529 139 G N 1.200 109.975 108.800 -0.041 0.000 2.321 139 G HA2 -0.337 3.552 3.960 -0.117 0.000 0.287 139 G HA3 -0.337 3.552 3.960 -0.117 0.000 0.287 139 G C 0.383 175.253 174.900 -0.051 0.000 1.018 139 G CA 0.696 45.768 45.100 -0.047 0.000 0.855 139 G HN 0.375 nan 8.290 nan 0.000 0.507 140 S N -0.547 115.123 115.700 -0.050 0.000 2.564 140 S HA 0.476 4.876 4.470 -0.117 0.000 0.278 140 S C 0.509 175.069 174.600 -0.067 0.000 1.333 140 S CA 0.062 58.243 58.200 -0.030 0.000 1.048 140 S CB 0.681 63.965 63.200 0.140 0.000 0.900 140 S HN 0.462 nan 8.310 nan 0.000 0.505 141 E N 1.370 121.491 120.200 -0.132 0.000 2.221 141 E HA 0.666 4.945 4.350 -0.117 0.000 0.268 141 E C -0.888 175.368 176.600 -0.573 0.000 0.933 141 E CA -1.020 55.169 56.400 -0.351 0.000 0.809 141 E CB 1.859 31.309 29.700 -0.417 0.000 1.190 141 E HN 0.667 nan 8.360 nan 0.000 0.406 142 A N 2.109 124.519 122.820 -0.683 0.000 2.342 142 A HA 0.671 4.920 4.320 -0.117 0.000 0.323 142 A C -1.438 175.660 177.584 -0.809 0.000 1.125 142 A CA -0.545 51.133 52.037 -0.599 0.000 0.785 142 A CB 0.364 19.203 19.000 -0.269 0.000 1.221 142 A HN 0.438 nan 8.150 nan 0.000 0.463 143 F N 1.441 121.210 119.950 -0.303 0.000 2.477 143 F HA 0.580 5.035 4.527 -0.119 0.000 0.335 143 F C 0.732 176.436 175.800 -0.161 0.000 1.130 143 F CA -0.866 56.951 58.000 -0.305 0.000 0.948 143 F CB 1.924 40.556 39.000 -0.613 0.000 1.154 143 F HN 0.703 nan 8.300 nan 0.000 0.439 144 A N 2.710 125.578 122.820 0.080 0.000 2.484 144 A HA 0.534 4.784 4.320 -0.117 0.000 0.268 144 A C 0.101 177.696 177.584 0.018 0.000 1.114 144 A CA 0.225 52.286 52.037 0.040 0.000 0.780 144 A CB -0.362 18.654 19.000 0.026 0.000 1.061 144 A HN 0.702 nan 8.150 nan 0.000 0.505 145 T N 1.933 116.460 114.554 -0.046 0.000 2.887 145 T HA 0.442 4.722 4.350 -0.117 0.000 0.288 145 T C -0.967 173.526 174.700 -0.346 0.000 1.021 145 T CA -0.323 61.638 62.100 -0.231 0.000 1.000 145 T CB 1.540 70.156 68.868 -0.419 0.000 1.034 145 T HN 0.651 nan 8.240 nan 0.000 0.467 146 D N 1.210 121.414 120.400 -0.327 0.000 2.485 146 D HA 0.342 4.911 4.640 -0.117 0.000 0.229 146 D C 0.137 176.312 176.300 -0.208 0.000 1.101 146 D CA -0.645 53.239 54.000 -0.195 0.000 0.906 146 D CB -0.021 40.727 40.800 -0.086 0.000 1.019 146 D HN 0.316 nan 8.370 nan 0.000 0.516 147 F N 1.288 121.256 119.950 0.029 0.000 2.502 147 F HA -0.021 4.435 4.527 -0.118 0.000 0.298 147 F C 2.196 178.001 175.800 0.008 0.000 1.111 147 F CA 0.574 58.583 58.000 0.015 0.000 1.445 147 F CB -0.271 38.740 39.000 0.018 0.000 1.081 147 F HN 0.447 nan 8.300 nan 0.000 0.558 148 Q N -0.609 119.283 119.800 0.154 0.000 2.364 148 Q HA -0.186 4.084 4.340 -0.117 0.000 0.209 148 Q C 0.505 176.543 176.000 0.062 0.000 0.977 148 Q CA 1.172 57.031 55.803 0.093 0.000 0.885 148 Q CB -0.150 28.625 28.738 0.062 0.000 0.941 148 Q HN 0.162 nan 8.270 nan 0.000 0.464 149 D N -0.436 119.993 120.400 0.049 0.000 3.088 149 D HA 0.059 4.629 4.640 -0.117 0.000 0.310 149 D C 0.853 177.175 176.300 0.036 0.000 1.351 149 D CA -0.023 53.993 54.000 0.027 0.000 0.921 149 D CB 0.110 40.911 40.800 0.002 0.000 1.045 149 D HN 0.089 nan 8.370 nan 0.000 0.504 150 S N 0.479 116.219 115.700 0.066 0.000 2.378 150 S HA -0.342 4.058 4.470 -0.117 0.000 0.229 150 S C 2.182 176.809 174.600 0.046 0.000 1.052 150 S CA 1.356 59.605 58.200 0.080 0.000 1.084 150 S CB -0.535 62.707 63.200 0.070 0.000 0.950 150 S HN 0.315 nan 8.310 nan 0.000 0.440 151 A N 2.201 125.036 122.820 0.025 0.000 1.917 151 A HA 0.164 4.414 4.320 -0.117 0.000 0.219 151 A C 2.577 180.162 177.584 0.000 0.000 1.182 151 A CA 2.364 54.408 52.037 0.011 0.000 0.633 151 A CB -1.515 17.488 19.000 0.006 0.000 0.819 151 A HN 1.103 nan 8.150 nan 0.000 0.448 152 A N -0.792 122.025 122.820 -0.005 0.000 1.975 152 A HA 0.378 4.627 4.320 -0.117 0.000 0.215 152 A C 2.412 179.974 177.584 -0.037 0.000 1.170 152 A CA 1.482 53.506 52.037 -0.021 0.000 0.656 152 A CB -0.772 18.214 19.000 -0.023 0.000 0.821 152 A HN 1.009 nan 8.150 nan 0.000 0.449 153 A N 0.217 123.019 122.820 -0.030 0.000 1.969 153 A HA -0.112 4.138 4.320 -0.117 0.000 0.218 153 A C 2.054 179.607 177.584 -0.052 0.000 1.169 153 A CA 1.666 53.665 52.037 -0.063 0.000 0.635 153 A CB -0.324 18.659 19.000 -0.029 0.000 0.810 153 A HN 0.531 nan 8.150 nan 0.000 0.445 154 K N -0.372 120.023 120.400 -0.008 0.000 2.103 154 K HA -0.074 4.175 4.320 -0.117 0.000 0.204 154 K C 2.126 178.698 176.600 -0.045 0.000 1.052 154 K CA 1.329 57.606 56.287 -0.017 0.000 0.945 154 K CB -0.084 32.421 32.500 0.008 0.000 0.722 154 K HN 0.495 nan 8.250 nan 0.000 0.443 155 K N 1.681 122.058 120.400 -0.039 0.000 2.097 155 K HA -0.071 4.178 4.320 -0.117 0.000 0.205 155 K C 2.121 178.691 176.600 -0.051 0.000 1.050 155 K CA 0.685 56.950 56.287 -0.037 0.000 0.938 155 K CB -0.013 32.471 32.500 -0.028 0.000 0.718 155 K HN 0.089 nan 8.250 nan 0.000 0.442 156 L N 1.100 122.277 121.223 -0.077 0.000 2.046 156 L HA -0.167 4.102 4.340 -0.117 0.000 0.208 156 L C 2.118 178.915 176.870 -0.121 0.000 1.077 156 L CA 1.326 56.114 54.840 -0.086 0.000 0.747 156 L CB -0.143 41.852 42.059 -0.106 0.000 0.896 156 L HN 0.262 nan 8.230 nan 0.000 0.432 157 I N -0.130 120.290 120.570 -0.250 0.000 2.286 157 I HA -0.265 3.834 4.170 -0.117 0.000 0.245 157 I C 2.095 178.179 176.117 -0.055 0.000 1.104 157 I CA 0.872 61.979 61.300 -0.322 0.000 1.397 157 I CB -0.508 37.227 38.000 -0.442 0.000 1.072 157 I HN 0.348 nan 8.210 nan 0.000 0.417 158 N N 0.958 119.637 118.700 -0.036 0.000 2.244 158 N HA -0.164 4.506 4.740 -0.117 0.000 0.183 158 N C 1.257 176.783 175.510 0.025 0.000 1.016 158 N CA 1.390 54.446 53.050 0.008 0.000 0.866 158 N CB -0.262 38.223 38.487 -0.004 0.000 0.980 158 N HN 0.350 nan 8.380 nan 0.000 0.430 159 D N -0.736 119.676 120.400 0.019 0.000 2.234 159 D HA -0.086 4.483 4.640 -0.117 0.000 0.205 159 D C 1.558 177.876 176.300 0.030 0.000 0.962 159 D CA 0.421 54.428 54.000 0.011 0.000 0.855 159 D CB -0.179 40.620 40.800 -0.002 0.000 0.951 159 D HN 0.329 nan 8.370 nan 0.000 0.500 160 Y N 0.445 120.715 120.300 -0.050 0.000 2.420 160 Y HA 0.093 4.573 4.550 -0.117 0.000 0.292 160 Y C 0.200 176.081 175.900 -0.032 0.000 1.119 160 Y CA 0.662 58.740 58.100 -0.037 0.000 1.229 160 Y CB 0.616 39.118 38.460 0.070 0.000 1.026 160 Y HN -0.276 nan 8.280 nan 0.000 0.554 161 V N 1.761 121.767 119.914 0.154 0.000 2.289 161 V HA 0.336 4.385 4.120 -0.117 0.000 0.272 161 V C 0.714 176.860 176.094 0.087 0.000 1.026 161 V CA 0.156 62.545 62.300 0.149 0.000 0.807 161 V CB 0.213 32.194 31.823 0.263 0.000 1.044 161 V HN 0.258 nan 8.190 nan 0.000 0.443 162 K N 2.963 123.390 120.400 0.046 0.000 2.021 162 K HA 0.094 4.344 4.320 -0.117 0.000 0.205 162 K C 0.773 177.427 176.600 0.090 0.000 1.047 162 K CA 1.239 57.557 56.287 0.051 0.000 0.943 162 K CB -0.078 32.443 32.500 0.036 0.000 0.725 162 K HN 0.599 nan 8.250 nan 0.000 0.439 163 N N -0.093 118.697 118.700 0.151 0.000 2.399 163 N HA 0.561 5.231 4.740 -0.117 0.000 0.280 163 N C -0.299 175.333 175.510 0.204 0.000 1.008 163 N CA 0.395 53.545 53.050 0.167 0.000 0.894 163 N CB 1.821 40.458 38.487 0.250 0.000 1.273 163 N HN 0.602 nan 8.380 nan 0.000 0.486 164 G N 0.449 109.324 108.800 0.125 0.000 2.333 164 G HA2 0.216 4.105 3.960 -0.117 0.000 0.288 164 G HA3 0.216 4.105 3.960 -0.117 0.000 0.288 164 G C -1.664 173.377 174.900 0.236 0.000 1.286 164 G CA -0.488 44.743 45.100 0.219 0.000 0.865 164 G HN 0.299 nan 8.290 nan 0.000 0.506 165 T N 0.345 115.084 114.554 0.309 0.000 2.876 165 T HA 0.764 5.043 4.350 -0.117 0.000 0.289 165 T C -0.419 174.435 174.700 0.256 0.000 1.014 165 T CA -0.550 61.742 62.100 0.319 0.000 0.986 165 T CB 2.023 71.095 68.868 0.340 0.000 1.021 165 T HN 0.594 nan 8.240 nan 0.000 0.458 166 R N 0.437 121.068 120.500 0.218 0.000 2.561 166 R HA 0.672 4.942 4.340 -0.117 0.000 0.297 166 R C -0.277 176.113 176.300 0.149 0.000 0.969 166 R CA -0.770 55.440 56.100 0.184 0.000 0.879 166 R CB 2.079 32.468 30.300 0.149 0.000 1.178 166 R HN 0.810 nan 8.270 nan 0.000 0.445 167 G N 2.378 111.254 108.800 0.126 0.000 2.660 167 G HA2 0.221 4.111 3.960 -0.117 0.000 0.305 167 G HA3 0.221 4.111 3.960 -0.117 0.000 0.305 167 G C -1.003 173.921 174.900 0.040 0.000 1.329 167 G CA -0.492 44.654 45.100 0.076 0.000 1.000 167 G HN 0.382 nan 8.290 nan 0.000 0.514 168 K N 3.464 123.879 120.400 0.026 0.000 2.312 168 K HA 0.446 4.696 4.320 -0.117 0.000 0.287 168 K C -0.349 176.218 176.600 -0.055 0.000 1.062 168 K CA -0.400 55.874 56.287 -0.023 0.000 0.934 168 K CB 0.542 33.028 32.500 -0.024 0.000 1.027 168 K HN 0.372 nan 8.250 nan 0.000 0.478 169 I N 4.105 124.620 120.570 -0.091 0.000 2.404 169 I HA 0.253 4.353 4.170 -0.117 0.000 0.293 169 I C 0.311 176.353 176.117 -0.124 0.000 0.992 169 I CA -0.601 60.634 61.300 -0.108 0.000 1.149 169 I CB 2.011 39.943 38.000 -0.113 0.000 1.315 169 I HN 0.765 nan 8.210 nan 0.000 0.446 170 T N 0.029 114.521 114.554 -0.104 0.000 2.742 170 T HA 0.326 4.605 4.350 -0.117 0.000 0.282 170 T C -0.697 173.956 174.700 -0.078 0.000 1.025 170 T CA -0.874 61.168 62.100 -0.097 0.000 1.020 170 T CB 1.831 70.652 68.868 -0.078 0.000 1.317 170 T HN 0.428 nan 8.240 nan 0.000 0.538 171 D N 1.019 121.381 120.400 -0.064 0.000 2.383 171 D HA 0.104 4.673 4.640 -0.117 0.000 0.252 171 D C 0.342 176.616 176.300 -0.042 0.000 1.166 171 D CA -0.352 53.618 54.000 -0.051 0.000 0.879 171 D CB 0.543 41.320 40.800 -0.038 0.000 1.164 171 D HN 0.643 nan 8.370 nan 0.000 0.462 172 L N 4.108 125.305 121.223 -0.043 0.000 2.640 172 L HA 0.041 4.310 4.340 -0.117 0.000 0.300 172 L C 0.940 177.796 176.870 -0.022 0.000 1.259 172 L CA 0.748 55.567 54.840 -0.034 0.000 0.879 172 L CB -0.369 41.670 42.059 -0.034 0.000 1.125 172 L HN 0.673 nan 8.230 nan 0.000 0.507 179 Q N -0.668 119.103 119.800 -0.050 0.000 1.457 179 Q HA 0.444 4.713 4.340 -0.117 0.000 0.144 179 Q C -1.410 174.519 176.000 -0.118 0.000 0.447 179 Q CA -0.284 55.484 55.803 -0.057 0.000 0.783 179 Q CB 0.677 29.393 28.738 -0.036 0.000 0.791 179 Q HN 0.587 nan 8.270 nan 0.000 0.152 180 T N 0.400 114.853 114.554 -0.169 0.000 4.111 180 T HA 0.197 4.477 4.350 -0.117 0.000 0.370 180 T C -0.427 174.065 174.700 -0.346 0.000 0.846 180 T CA -0.334 61.558 62.100 -0.346 0.000 0.979 180 T CB 0.934 69.440 68.868 -0.604 0.000 1.246 180 T HN 0.362 nan 8.240 nan 0.000 0.443 181 M N 2.104 121.567 119.600 -0.229 0.000 2.447 181 M HA 0.398 4.807 4.480 -0.117 0.000 0.266 181 M C 0.748 177.039 176.300 -0.015 0.000 1.120 181 M CA 1.229 56.477 55.300 -0.086 0.000 1.166 181 M CB -0.400 32.165 32.600 -0.059 0.000 1.349 181 M HN 0.788 nan 8.290 nan 0.000 0.463 182 M N -1.685 117.858 119.600 -0.095 0.000 2.895 182 M HA 0.579 4.988 4.480 -0.117 0.000 0.271 182 M C -1.647 174.679 176.300 0.043 0.000 1.174 182 M CA -0.904 54.448 55.300 0.086 0.000 0.816 182 M CB 2.563 35.242 32.600 0.132 0.000 1.647 182 M HN -0.302 nan 8.290 nan 0.000 0.506 183 V N 2.238 122.285 119.914 0.221 0.000 2.525 183 V HA 0.546 4.595 4.120 -0.117 0.000 0.299 183 V C -0.603 175.653 176.094 0.270 0.000 1.034 183 V CA -0.569 61.845 62.300 0.191 0.000 0.863 183 V CB 1.792 33.733 31.823 0.196 0.000 0.999 183 V HN 0.754 nan 8.190 nan 0.000 0.423 184 L N 5.511 126.842 121.223 0.180 0.000 2.357 184 L HA 0.860 5.130 4.340 -0.117 0.000 0.273 184 L C -0.231 176.828 176.870 0.314 0.000 1.080 184 L CA -0.727 54.246 54.840 0.221 0.000 0.803 184 L CB 1.716 43.799 42.059 0.040 0.000 1.174 184 L HN 0.609 nan 8.230 nan 0.000 0.443 185 V N -0.799 119.371 119.914 0.426 0.000 3.114 185 V HA 0.632 4.682 4.120 -0.117 0.000 0.308 185 V C -1.107 175.211 176.094 0.373 0.000 1.168 185 V CA -0.716 61.826 62.300 0.403 0.000 1.015 185 V CB 2.095 34.203 31.823 0.475 0.000 1.050 185 V HN 0.868 nan 8.190 nan 0.000 0.433 186 N N 1.157 120.046 118.700 0.315 0.000 2.336 186 N HA 0.532 5.201 4.740 -0.117 0.000 0.290 186 N C -1.855 173.809 175.510 0.256 0.000 1.058 186 N CA -0.256 52.909 53.050 0.191 0.000 0.865 186 N CB 2.890 41.453 38.487 0.128 0.000 1.581 186 N HN 1.004 nan 8.380 nan 0.000 0.480 187 Y N 1.974 122.385 120.300 0.186 0.000 2.570 187 Y HA 0.802 5.282 4.550 -0.117 0.000 0.345 187 Y C -0.622 175.364 175.900 0.144 0.000 1.014 187 Y CA -1.111 57.086 58.100 0.162 0.000 1.063 187 Y CB 1.021 39.552 38.460 0.120 0.000 1.272 187 Y HN 0.424 nan 8.280 nan 0.000 0.477 188 I N 0.460 121.235 120.570 0.341 0.000 2.894 188 I HA 0.803 4.903 4.170 -0.117 0.000 0.302 188 I C -2.174 174.205 176.117 0.438 0.000 1.188 188 I CA -1.000 60.466 61.300 0.277 0.000 1.014 188 I CB 2.799 40.901 38.000 0.170 0.000 1.242 188 I HN 0.711 nan 8.210 nan 0.000 0.430 189 F N 5.153 125.236 119.950 0.222 0.000 2.588 189 F HA 0.815 5.277 4.527 -0.109 0.000 0.310 189 F C -2.126 173.824 175.800 0.250 0.000 1.082 189 F CA -1.265 56.859 58.000 0.207 0.000 0.929 189 F CB 2.230 41.310 39.000 0.133 0.000 1.254 189 F HN 0.570 nan 8.300 nan 0.000 0.455 190 F N 5.410 124.793 119.950 -0.944 0.000 2.588 190 F HA 0.566 5.045 4.527 -0.080 0.000 0.314 190 F C -1.758 173.472 175.800 -0.950 0.000 1.134 190 F CA -0.559 57.018 58.000 -0.705 0.000 0.961 190 F CB 1.525 40.394 39.000 -0.219 0.000 1.239 190 F HN 0.543 nan 8.300 nan 0.000 0.448 191 K N 4.922 124.454 120.400 -1.446 0.000 2.565 191 K HA 0.847 5.097 4.320 -0.117 0.000 0.251 191 K C -2.100 173.838 176.600 -1.103 0.000 0.956 191 K CA -0.550 55.106 56.287 -1.051 0.000 0.809 191 K CB 1.767 33.950 32.500 -0.529 0.000 1.267 191 K HN 0.866 nan 8.250 nan 0.000 0.438 192 A N 3.542 125.745 122.820 -1.028 0.000 2.556 192 A HA 0.626 4.875 4.320 -0.117 0.000 0.294 192 A C -1.586 175.668 177.584 -0.551 0.000 1.091 192 A CA -0.909 50.622 52.037 -0.843 0.000 0.704 192 A CB 1.538 19.786 19.000 -1.252 0.000 1.300 192 A HN 0.640 nan 8.150 nan 0.000 0.406 193 K N 0.775 121.009 120.400 -0.276 0.000 2.206 193 K HA 0.317 4.567 4.320 -0.117 0.000 0.264 193 K C -1.304 175.366 176.600 0.116 0.000 0.967 193 K CA -0.163 56.048 56.287 -0.127 0.000 0.844 193 K CB 1.521 33.996 32.500 -0.042 0.000 1.099 193 K HN 0.698 nan 8.250 nan 0.000 0.441 194 W N 1.916 123.317 121.300 0.169 0.000 2.193 194 W HA -0.041 4.539 4.660 -0.132 0.000 0.338 194 W C 1.537 178.086 176.519 0.051 0.000 1.310 194 W CA 0.069 57.483 57.345 0.115 0.000 1.243 194 W CB 0.409 29.901 29.460 0.053 0.000 1.165 194 W HN 0.752 nan 8.180 nan 0.000 0.566 195 E N 2.166 122.557 120.200 0.318 0.000 2.274 195 E HA -0.094 4.185 4.350 -0.117 0.000 0.194 195 E C 0.445 177.098 176.600 0.089 0.000 0.996 195 E CA 0.801 57.301 56.400 0.167 0.000 0.840 195 E CB 0.095 29.878 29.700 0.139 0.000 0.772 195 E HN 0.431 nan 8.360 nan 0.000 0.491 196 M N 1.730 121.356 119.600 0.044 0.000 1.986 196 M HA 0.342 4.752 4.480 -0.117 0.000 0.247 196 M C -2.522 173.650 176.300 -0.213 0.000 0.851 196 M CA -1.994 53.242 55.300 -0.108 0.000 0.785 196 M CB 1.893 34.374 32.600 -0.199 0.000 1.554 196 M HN -0.211 nan 8.290 nan 0.000 0.361 197 P HA 0.049 nan 4.420 nan 0.000 0.266 197 P C -0.884 176.331 177.300 -0.143 0.000 1.193 197 P CA 0.356 63.480 63.100 0.039 0.000 0.770 197 P CB 0.389 32.153 31.700 0.107 0.000 0.836 198 F N 0.585 120.490 119.950 -0.075 0.000 2.378 198 F HA 0.257 4.711 4.527 -0.123 0.000 0.325 198 F C 1.180 176.957 175.800 -0.039 0.000 1.097 198 F CA 0.024 57.954 58.000 -0.117 0.000 1.079 198 F CB 0.573 39.493 39.000 -0.132 0.000 1.240 198 F HN 0.201 nan 8.300 nan 0.000 0.519 199 D N 2.253 122.738 120.400 0.141 0.000 2.303 199 D HA 0.259 4.828 4.640 -0.117 0.000 0.236 199 D C -2.037 174.327 176.300 0.107 0.000 1.068 199 D CA -2.143 51.918 54.000 0.102 0.000 0.830 199 D CB 2.063 42.904 40.800 0.068 0.000 1.109 199 D HN 0.124 nan 8.370 nan 0.000 0.496 200 P HA -0.125 nan 4.420 nan 0.000 0.222 200 P C 0.816 178.132 177.300 0.026 0.000 1.142 200 P CA 1.107 64.246 63.100 0.066 0.000 0.788 200 P CB 0.274 32.014 31.700 0.066 0.000 0.767 201 Q N -1.253 118.570 119.800 0.037 0.000 2.425 201 Q HA -0.018 4.252 4.340 -0.117 0.000 0.204 201 Q C 0.389 176.402 176.000 0.022 0.000 0.933 201 Q CA 0.654 56.466 55.803 0.015 0.000 0.939 201 Q CB 0.019 28.783 28.738 0.043 0.000 1.044 201 Q HN 0.361 nan 8.270 nan 0.000 0.513 202 D N 0.532 120.973 120.400 0.069 0.000 2.402 202 D HA 0.062 4.632 4.640 -0.117 0.000 0.216 202 D C -0.309 176.094 176.300 0.172 0.000 1.128 202 D CA 0.233 54.337 54.000 0.174 0.000 0.833 202 D CB 0.765 41.666 40.800 0.168 0.000 0.971 202 D HN -0.044 nan 8.370 nan 0.000 0.503 203 T N 0.660 115.205 114.554 -0.015 0.000 2.744 203 T HA 0.360 4.640 4.350 -0.117 0.000 0.291 203 T C -0.416 174.180 174.700 -0.174 0.000 0.957 203 T CA -0.243 61.858 62.100 0.002 0.000 1.002 203 T CB 0.857 69.719 68.868 -0.011 0.000 0.919 203 T HN 0.043 nan 8.240 nan 0.000 0.468 204 H N 0.822 119.947 119.070 0.093 0.000 2.768 204 H HA 0.374 4.860 4.556 -0.118 0.000 0.371 204 H C -0.246 175.142 175.328 0.100 0.000 1.151 204 H CA -0.879 55.226 56.048 0.095 0.000 1.165 204 H CB 0.944 30.771 29.762 0.108 0.000 1.722 204 H HN 0.288 nan 8.280 nan 0.000 0.543 205 Q N 1.220 121.139 119.800 0.199 0.000 2.330 205 Q HA 0.285 4.555 4.340 -0.117 0.000 0.279 205 Q C -0.167 175.936 176.000 0.171 0.000 1.024 205 Q CA 0.373 56.270 55.803 0.157 0.000 0.900 205 Q CB 1.498 30.311 28.738 0.126 0.000 1.221 205 Q HN 0.647 nan 8.270 nan 0.000 0.396 206 S N 1.765 117.562 115.700 0.162 0.000 2.688 206 S HA 0.559 4.959 4.470 -0.117 0.000 0.275 206 S C -1.109 173.579 174.600 0.147 0.000 1.175 206 S CA -0.824 57.454 58.200 0.130 0.000 0.818 206 S CB 1.145 64.410 63.200 0.109 0.000 1.157 206 S HN 0.554 nan 8.310 nan 0.000 0.482 207 R N 0.500 121.020 120.500 0.035 0.000 2.490 207 R HA 0.522 4.792 4.340 -0.117 0.000 0.278 207 R C -1.321 174.945 176.300 -0.056 0.000 1.069 207 R CA -0.247 55.837 56.100 -0.027 0.000 1.080 207 R CB 0.554 30.514 30.300 -0.567 0.000 1.030 207 R HN 0.481 nan 8.270 nan 0.000 0.491 208 F N 2.445 122.305 119.950 -0.149 0.000 2.745 208 F HA 0.271 4.725 4.527 -0.122 0.000 0.343 208 F C -1.399 174.371 175.800 -0.050 0.000 1.196 208 F CA -0.984 56.964 58.000 -0.087 0.000 1.021 208 F CB 0.803 39.837 39.000 0.056 0.000 1.297 208 F HN 0.378 nan 8.300 nan 0.000 0.486 209 Y N 6.760 126.982 120.300 -0.129 0.000 2.480 209 Y HA 0.204 4.683 4.550 -0.119 0.000 0.341 209 Y C 1.071 176.978 175.900 0.012 0.000 1.031 209 Y CA -0.204 57.905 58.100 0.014 0.000 1.295 209 Y CB 0.630 39.041 38.460 -0.082 0.000 1.162 209 Y HN 0.603 nan 8.280 nan 0.000 0.523 210 L N 1.670 123.101 121.223 0.345 0.000 2.095 210 L HA -0.036 4.233 4.340 -0.117 0.000 0.204 210 L C 0.959 177.951 176.870 0.204 0.000 1.080 210 L CA 0.832 55.852 54.840 0.299 0.000 0.759 210 L CB -0.294 41.922 42.059 0.262 0.000 0.914 210 L HN 0.614 nan 8.230 nan 0.000 0.439 211 S N -1.073 114.750 115.700 0.204 0.000 2.740 211 S HA 0.342 4.741 4.470 -0.117 0.000 0.300 211 S C 0.183 174.845 174.600 0.104 0.000 1.147 211 S CA -0.832 57.447 58.200 0.131 0.000 0.871 211 S CB 1.534 64.802 63.200 0.113 0.000 1.173 211 S HN 0.129 nan 8.310 nan 0.000 0.510 212 K N -0.139 120.277 120.400 0.027 0.000 2.611 212 K HA 0.278 4.528 4.320 -0.117 0.000 0.193 212 K C 0.707 177.275 176.600 -0.053 0.000 1.026 212 K CA 0.841 57.090 56.287 -0.063 0.000 1.063 212 K CB -0.266 32.194 32.500 -0.068 0.000 0.839 212 K HN 0.598 nan 8.250 nan 0.000 0.505 213 K N -0.357 120.085 120.400 0.070 0.000 2.618 213 K HA 0.146 4.396 4.320 -0.117 0.000 0.205 213 K C -1.005 175.773 176.600 0.296 0.000 1.445 213 K CA -0.259 56.106 56.287 0.129 0.000 1.034 213 K CB 0.561 33.111 32.500 0.082 0.000 1.209 213 K HN 0.101 nan 8.250 nan 0.000 0.627 214 K N 1.159 121.772 120.400 0.356 0.000 2.371 214 K HA 0.365 4.615 4.320 -0.117 0.000 0.251 214 K C -1.573 175.365 176.600 0.562 0.000 0.934 214 K CA -0.827 55.694 56.287 0.391 0.000 0.798 214 K CB 1.067 33.688 32.500 0.201 0.000 1.204 214 K HN 0.087 nan 8.250 nan 0.000 0.427 215 W N 1.853 123.242 121.300 0.148 0.000 2.988 215 W HA 0.609 5.198 4.660 -0.119 0.000 0.355 215 W C -1.460 175.096 176.519 0.061 0.000 1.233 215 W CA -0.848 56.543 57.345 0.075 0.000 1.176 215 W CB -0.241 29.136 29.460 -0.139 0.000 1.477 215 W HN 0.398 nan 8.180 nan 0.000 0.582 216 V N -1.450 118.579 119.914 0.191 0.000 3.182 216 V HA 0.670 4.719 4.120 -0.117 0.000 0.308 216 V C -0.547 175.643 176.094 0.160 0.000 1.240 216 V CA -1.410 60.895 62.300 0.008 0.000 1.063 216 V CB 1.924 33.764 31.823 0.029 0.000 1.076 216 V HN 0.543 nan 8.190 nan 0.000 0.446 217 M N 2.149 121.791 119.600 0.070 0.000 2.233 217 M HA 0.761 5.171 4.480 -0.117 0.000 0.355 217 M C -0.630 175.735 176.300 0.107 0.000 1.191 217 M CA -0.464 54.915 55.300 0.133 0.000 1.101 217 M CB 0.923 33.575 32.600 0.086 0.000 1.592 217 M HN 0.669 nan 8.290 nan 0.000 0.461 218 V N 4.040 124.036 119.914 0.137 0.000 2.971 218 V HA 0.456 4.506 4.120 -0.117 0.000 0.309 218 V C -2.508 173.660 176.094 0.124 0.000 1.130 218 V CA -1.748 60.620 62.300 0.112 0.000 0.964 218 V CB 2.547 34.440 31.823 0.117 0.000 1.029 218 V HN 0.608 nan 8.190 nan 0.000 0.427 219 P HA 0.332 nan 4.420 nan 0.000 0.275 219 P C -0.718 176.652 177.300 0.116 0.000 1.276 219 P CA -0.131 63.028 63.100 0.099 0.000 0.782 219 P CB 0.365 32.108 31.700 0.072 0.000 0.851 220 M N 5.407 125.097 119.600 0.150 0.000 2.088 220 M HA 0.339 4.749 4.480 -0.117 0.000 0.346 220 M C -0.437 175.940 176.300 0.127 0.000 1.111 220 M CA -0.168 55.234 55.300 0.169 0.000 1.017 220 M CB 0.301 33.058 32.600 0.260 0.000 1.568 220 M HN 0.236 nan 8.290 nan 0.000 0.445 221 M N 2.347 121.947 119.600 -0.001 0.000 2.197 221 M HA 0.633 5.042 4.480 -0.117 0.000 0.305 221 M C -0.025 176.253 176.300 -0.037 0.000 1.162 221 M CA -0.421 54.829 55.300 -0.084 0.000 1.099 221 M CB 1.400 33.720 32.600 -0.466 0.000 1.430 221 M HN 0.809 nan 8.290 nan 0.000 0.481 222 S N 0.392 116.141 115.700 0.082 0.000 2.565 222 S HA 0.743 5.142 4.470 -0.117 0.000 0.274 222 S C -1.427 173.128 174.600 -0.075 0.000 1.144 222 S CA -1.140 56.998 58.200 -0.104 0.000 0.849 222 S CB 1.231 64.090 63.200 -0.568 0.000 1.103 222 S HN 0.652 nan 8.310 nan 0.000 0.455 223 L N 1.872 122.924 121.223 -0.286 0.000 2.354 223 L HA 0.736 5.006 4.340 -0.117 0.000 0.264 223 L C -1.212 175.430 176.870 -0.380 0.000 1.008 223 L CA -0.857 53.692 54.840 -0.486 0.000 0.819 223 L CB 2.346 44.043 42.059 -0.604 0.000 1.339 223 L HN 1.035 nan 8.230 nan 0.000 0.420 224 H N -0.450 118.522 119.070 -0.163 0.000 2.679 224 H HA 0.584 5.071 4.556 -0.116 0.000 0.360 224 H C -1.086 174.207 175.328 -0.058 0.000 1.105 224 H CA -1.039 54.915 56.048 -0.157 0.000 1.196 224 H CB 0.960 30.652 29.762 -0.117 0.000 1.636 224 H HN 0.479 nan 8.280 nan 0.000 0.531 225 H N 1.241 120.353 119.070 0.071 0.000 3.481 225 H HA -0.116 4.370 4.556 -0.117 0.000 0.291 225 H C -1.000 174.319 175.328 -0.014 0.000 0.790 225 H CA 1.186 57.253 56.048 0.031 0.000 0.877 225 H CB -0.966 28.829 29.762 0.056 0.000 1.460 225 H HN 0.935 nan 8.280 nan 0.000 0.317 226 T N 4.646 119.233 114.554 0.055 0.000 3.548 226 T HA 0.553 4.832 4.350 -0.117 0.000 0.329 226 T C 0.585 175.436 174.700 0.250 0.000 0.960 226 T CA -0.567 61.612 62.100 0.132 0.000 1.041 226 T CB 1.108 70.032 68.868 0.092 0.000 1.065 226 T HN 0.573 nan 8.240 nan 0.000 0.459 227 I N 0.002 120.713 120.570 0.234 0.000 3.074 227 I HA 0.778 4.877 4.170 -0.117 0.000 0.310 227 I C -3.160 172.957 176.117 -0.000 0.000 1.153 227 I CA -3.522 57.873 61.300 0.158 0.000 0.993 227 I CB 2.305 40.343 38.000 0.063 0.000 1.237 227 I HN 0.187 nan 8.210 nan 0.000 0.443 228 P HA 0.165 nan 4.420 nan 0.000 0.268 228 P C -1.707 175.614 177.300 0.035 0.000 1.204 228 P CA 0.570 63.490 63.100 -0.300 0.000 0.768 228 P CB 0.076 31.563 31.700 -0.356 0.000 0.842 229 Y N 4.357 124.627 120.300 -0.049 0.000 2.597 229 Y HA 0.725 5.208 4.550 -0.111 0.000 0.340 229 Y C -1.970 174.019 175.900 0.150 0.000 1.097 229 Y CA -1.419 56.704 58.100 0.038 0.000 1.037 229 Y CB 1.603 40.079 38.460 0.026 0.000 1.305 229 Y HN 0.308 nan 8.280 nan 0.000 0.463 230 F N 4.679 124.355 119.950 -0.456 0.000 2.651 230 F HA 0.479 4.932 4.527 -0.123 0.000 0.327 230 F C -2.089 173.423 175.800 -0.481 0.000 1.133 230 F CA -0.747 57.094 58.000 -0.265 0.000 1.076 230 F CB 1.019 39.950 39.000 -0.115 0.000 1.315 230 F HN 0.529 nan 8.300 nan 0.000 0.499 231 R N 4.264 124.161 120.500 -1.005 0.000 2.215 231 R HA 0.330 4.600 4.340 -0.117 0.000 0.336 231 R C -1.256 174.402 176.300 -1.070 0.000 0.996 231 R CA -0.266 55.344 56.100 -0.817 0.000 0.847 231 R CB 0.493 30.602 30.300 -0.317 0.000 1.127 231 R HN 0.553 nan 8.270 nan 0.000 0.465 232 D N 3.779 123.708 120.400 -0.785 0.000 2.494 232 D HA 0.048 4.617 4.640 -0.117 0.000 0.217 232 D C 0.041 176.250 176.300 -0.152 0.000 1.153 232 D CA -0.029 53.744 54.000 -0.379 0.000 0.954 232 D CB 0.794 41.634 40.800 0.067 0.000 1.034 232 D HN 0.526 nan 8.370 nan 0.000 0.518 233 E N 2.017 122.137 120.200 -0.133 0.000 2.204 233 E HA -0.179 4.101 4.350 -0.117 0.000 0.195 233 E C 1.379 177.975 176.600 -0.007 0.000 0.990 233 E CA 0.497 56.860 56.400 -0.061 0.000 0.821 233 E CB 0.256 29.929 29.700 -0.045 0.000 0.750 233 E HN 0.698 nan 8.360 nan 0.000 0.477 234 E N 0.320 120.538 120.200 0.030 0.000 2.051 234 E HA -0.116 4.163 4.350 -0.117 0.000 0.192 234 E C 1.745 178.375 176.600 0.049 0.000 0.991 234 E CA 0.784 57.212 56.400 0.046 0.000 0.799 234 E CB 0.087 29.830 29.700 0.071 0.000 0.748 234 E HN 0.180 nan 8.360 nan 0.000 0.449 235 L N 0.120 121.392 121.223 0.082 0.000 2.607 235 L HA 0.164 4.433 4.340 -0.117 0.000 0.228 235 L C 0.229 177.135 176.870 0.060 0.000 1.123 235 L CA -0.091 54.805 54.840 0.093 0.000 0.890 235 L CB 0.400 42.569 42.059 0.184 0.000 1.103 235 L HN -0.019 nan 8.230 nan 0.000 0.468 236 S N 0.264 115.974 115.700 0.017 0.000 3.797 236 S HA -0.158 4.242 4.470 -0.117 0.000 0.374 236 S C 0.010 174.587 174.600 -0.037 0.000 0.970 236 S CA 0.586 58.775 58.200 -0.020 0.000 1.177 236 S CB -2.054 61.140 63.200 -0.010 0.000 0.891 236 S HN 0.682 nan 8.310 nan 0.000 0.491 237 C N -1.189 118.069 119.300 -0.070 0.000 3.171 237 C HA 0.900 5.289 4.460 -0.117 0.000 0.308 237 C C -0.019 174.826 174.990 -0.241 0.000 1.334 237 C CA -0.692 58.255 59.018 -0.117 0.000 1.473 237 C CB 1.622 29.323 27.740 -0.066 0.000 1.866 237 C HN 0.452 nan 8.230 nan 0.000 0.465 238 T N 1.718 116.109 114.554 -0.271 0.000 2.792 238 T HA 0.631 4.910 4.350 -0.117 0.000 0.280 238 T C -0.421 174.066 174.700 -0.356 0.000 0.990 238 T CA -0.296 61.576 62.100 -0.379 0.000 0.960 238 T CB 1.369 70.040 68.868 -0.330 0.000 0.939 238 T HN 0.745 nan 8.240 nan 0.000 0.439 239 V N 3.834 123.477 119.914 -0.451 0.000 2.513 239 V HA 0.703 4.753 4.120 -0.117 0.000 0.299 239 V C -0.322 175.663 176.094 -0.181 0.000 1.035 239 V CA -0.645 61.463 62.300 -0.319 0.000 0.889 239 V CB 1.767 33.343 31.823 -0.412 0.000 0.988 239 V HN 0.717 nan 8.190 nan 0.000 0.440 240 V N 3.569 123.501 119.914 0.029 0.000 2.841 240 V HA 0.504 4.553 4.120 -0.117 0.000 0.310 240 V C -0.554 175.634 176.094 0.158 0.000 1.090 240 V CA -0.697 61.675 62.300 0.120 0.000 0.930 240 V CB 2.133 34.095 31.823 0.232 0.000 1.014 240 V HN 0.982 nan 8.190 nan 0.000 0.425 241 E N 4.223 124.484 120.200 0.102 0.000 2.155 241 E HA 0.605 4.885 4.350 -0.117 0.000 0.264 241 E C -1.743 174.905 176.600 0.080 0.000 0.886 241 E CA -0.592 55.864 56.400 0.094 0.000 0.752 241 E CB 1.496 31.214 29.700 0.029 0.000 1.133 241 E HN 0.656 nan 8.360 nan 0.000 0.414 242 L N 5.105 126.403 121.223 0.126 0.000 2.280 242 L HA 0.436 4.706 4.340 -0.117 0.000 0.287 242 L C 0.105 177.004 176.870 0.049 0.000 1.023 242 L CA -0.793 54.071 54.840 0.040 0.000 0.819 242 L CB 1.357 43.363 42.059 -0.088 0.000 1.212 242 L HN 0.476 nan 8.230 nan 0.000 0.420 243 K N 2.434 122.861 120.400 0.046 0.000 2.168 243 K HA 0.415 4.665 4.320 -0.117 0.000 0.258 243 K C -1.172 175.478 176.600 0.083 0.000 1.010 243 K CA -0.393 55.931 56.287 0.061 0.000 0.929 243 K CB 0.905 33.473 32.500 0.112 0.000 0.998 243 K HN 0.211 nan 8.250 nan 0.000 0.479 244 Y N -0.337 120.114 120.300 0.252 0.000 2.602 244 Y HA 0.196 4.664 4.550 -0.138 0.000 0.330 244 Y C 0.607 176.578 175.900 0.118 0.000 1.114 244 Y CA -0.853 57.350 58.100 0.171 0.000 1.182 244 Y CB 1.447 39.953 38.460 0.078 0.000 1.305 244 Y HN 0.431 nan 8.280 nan 0.000 0.502 245 T N 1.802 116.505 114.554 0.248 0.000 2.901 245 T HA 0.483 4.763 4.350 -0.117 0.000 0.301 245 T C 0.268 175.048 174.700 0.134 0.000 1.012 245 T CA 0.718 62.906 62.100 0.148 0.000 1.135 245 T CB 0.057 68.980 68.868 0.091 0.000 0.936 245 T HN 1.059 nan 8.240 nan 0.000 0.539 246 G N 3.182 112.054 108.800 0.119 0.000 2.498 246 G HA2 -0.173 3.716 3.960 -0.117 0.000 0.651 246 G HA3 -0.173 3.716 3.960 -0.117 0.000 0.651 246 G C -0.251 174.736 174.900 0.146 0.000 1.284 246 G CA -0.752 44.413 45.100 0.108 0.000 0.950 246 G HN 0.733 nan 8.290 nan 0.000 0.511 247 N N 0.820 119.605 118.700 0.143 0.000 3.259 247 N HA 0.584 5.253 4.740 -0.117 0.000 0.308 247 N C 0.116 175.759 175.510 0.222 0.000 1.334 247 N CA 1.121 54.267 53.050 0.160 0.000 1.202 247 N CB -0.230 38.337 38.487 0.134 0.000 1.485 247 N HN 1.351 nan 8.380 nan 0.000 0.549 248 A N -0.174 122.810 122.820 0.273 0.000 2.608 248 A HA 0.760 5.010 4.320 -0.117 0.000 0.292 248 A C -1.034 176.803 177.584 0.423 0.000 1.066 248 A CA -0.698 51.555 52.037 0.360 0.000 0.676 248 A CB 1.306 20.586 19.000 0.467 0.000 1.277 248 A HN 0.226 nan 8.150 nan 0.000 0.413 249 S N -0.885 115.030 115.700 0.359 0.000 2.607 249 S HA 0.861 5.261 4.470 -0.117 0.000 0.273 249 S C -0.619 174.103 174.600 0.203 0.000 1.148 249 S CA 0.012 58.349 58.200 0.229 0.000 0.833 249 S CB 1.949 65.222 63.200 0.121 0.000 1.130 249 S HN 2.001 nan 8.310 nan 0.000 0.470 250 A N 1.735 124.603 122.820 0.079 0.000 2.318 250 A HA 0.793 5.042 4.320 -0.117 0.000 0.317 250 A C -1.111 176.418 177.584 -0.092 0.000 1.159 250 A CA -0.548 51.499 52.037 0.016 0.000 0.799 250 A CB 0.308 19.365 19.000 0.096 0.000 1.194 250 A HN 0.701 nan 8.150 nan 0.000 0.479 251 L N 2.106 123.214 121.223 -0.191 0.000 2.295 251 L HA 0.560 4.829 4.340 -0.117 0.000 0.285 251 L C -1.229 175.467 176.870 -0.289 0.000 1.035 251 L CA -0.248 54.523 54.840 -0.116 0.000 0.806 251 L CB 1.218 43.266 42.059 -0.018 0.000 1.214 251 L HN 0.663 nan 8.230 nan 0.000 0.426 252 F N 3.687 123.666 119.950 0.048 0.000 2.449 252 F HA 0.476 4.965 4.527 -0.062 0.000 0.342 252 F C -0.185 175.708 175.800 0.155 0.000 1.127 252 F CA -0.563 57.493 58.000 0.093 0.000 0.975 252 F CB 1.575 40.474 39.000 -0.168 0.000 1.146 252 F HN 0.168 nan 8.300 nan 0.000 0.444 253 I N 4.703 125.462 120.570 0.315 0.000 2.339 253 I HA 0.298 4.398 4.170 -0.117 0.000 0.290 253 I C -0.864 175.426 176.117 0.288 0.000 0.994 253 I CA -0.501 60.864 61.300 0.109 0.000 1.191 253 I CB 1.448 39.379 38.000 -0.115 0.000 1.343 253 I HN 0.357 nan 8.210 nan 0.000 0.458 254 L N 10.111 131.412 121.223 0.130 0.000 2.301 254 L HA 0.651 4.920 4.340 -0.117 0.000 0.278 254 L C -2.503 174.347 176.870 -0.034 0.000 1.022 254 L CA -1.756 53.110 54.840 0.043 0.000 0.854 254 L CB 0.734 42.589 42.059 -0.340 0.000 1.226 254 L HN 0.307 nan 8.230 nan 0.000 0.429 255 P HA 0.212 nan 4.420 nan 0.000 0.274 255 P C -0.851 176.439 177.300 -0.018 0.000 1.231 255 P CA -0.357 62.753 63.100 0.017 0.000 0.790 255 P CB 0.621 32.363 31.700 0.070 0.000 0.951 256 D N 0.993 121.373 120.400 -0.033 0.000 2.372 256 D HA 0.042 4.612 4.640 -0.117 0.000 0.243 256 D C 0.234 176.516 176.300 -0.030 0.000 1.297 256 D CA 0.138 54.109 54.000 -0.049 0.000 0.958 256 D CB 0.140 40.910 40.800 -0.048 0.000 1.114 256 D HN 0.311 nan 8.370 nan 0.000 0.496 257 Q N 0.832 120.604 119.800 -0.045 0.000 2.300 257 Q HA 0.127 4.396 4.340 -0.117 0.000 0.280 257 Q C -0.258 175.731 176.000 -0.017 0.000 1.033 257 Q CA 0.357 56.138 55.803 -0.038 0.000 0.903 257 Q CB 0.059 28.758 28.738 -0.066 0.000 1.195 257 Q HN 0.235 nan 8.270 nan 0.000 0.386 258 D N 1.804 122.205 120.400 0.001 0.000 2.772 258 D HA -0.200 4.370 4.640 -0.117 0.000 0.233 258 D C -0.270 176.041 176.300 0.019 0.000 1.143 258 D CA 0.964 54.972 54.000 0.012 0.000 0.700 258 D CB -0.531 40.270 40.800 0.002 0.000 1.076 258 D HN 0.677 nan 8.370 nan 0.000 0.430 259 K N -1.003 119.414 120.400 0.028 0.000 2.517 259 K HA 0.159 4.408 4.320 -0.117 0.000 0.210 259 K C 1.670 178.306 176.600 0.061 0.000 1.166 259 K CA -0.409 55.900 56.287 0.036 0.000 1.030 259 K CB 0.369 32.882 32.500 0.023 0.000 0.974 259 K HN -0.032 nan 8.250 nan 0.000 0.585 260 M N 2.290 121.934 119.600 0.074 0.000 2.065 260 M HA -0.147 4.262 4.480 -0.117 0.000 0.259 260 M C 1.462 177.826 176.300 0.107 0.000 1.069 260 M CA 2.023 57.386 55.300 0.104 0.000 1.110 260 M CB -0.135 32.533 32.600 0.113 0.000 1.328 260 M HN 0.074 nan 8.290 nan 0.000 0.405 261 E N -0.382 119.869 120.200 0.086 0.000 2.219 261 E HA -0.236 4.044 4.350 -0.117 0.000 0.198 261 E C 1.913 178.555 176.600 0.071 0.000 0.998 261 E CA 1.609 58.056 56.400 0.078 0.000 0.818 261 E CB -0.231 29.503 29.700 0.056 0.000 0.741 261 E HN 0.693 nan 8.360 nan 0.000 0.477 262 E N -0.068 120.171 120.200 0.065 0.000 2.170 262 E HA -0.078 4.202 4.350 -0.117 0.000 0.191 262 E C 2.089 178.731 176.600 0.071 0.000 0.981 262 E CA 0.498 56.931 56.400 0.055 0.000 0.830 262 E CB 0.334 30.060 29.700 0.044 0.000 0.775 262 E HN 0.067 nan 8.360 nan 0.000 0.470 263 V N 1.610 121.584 119.914 0.099 0.000 2.379 263 V HA -0.202 3.848 4.120 -0.117 0.000 0.245 263 V C 1.976 178.144 176.094 0.123 0.000 1.044 263 V CA 1.599 63.981 62.300 0.137 0.000 1.036 263 V CB -0.383 31.549 31.823 0.183 0.000 0.664 263 V HN 0.205 nan 8.190 nan 0.000 0.453 264 E N 0.694 120.978 120.200 0.141 0.000 2.085 264 E HA -0.246 4.033 4.350 -0.117 0.000 0.194 264 E C 2.286 178.953 176.600 0.112 0.000 0.994 264 E CA 1.400 57.906 56.400 0.176 0.000 0.801 264 E CB -0.344 29.495 29.700 0.231 0.000 0.743 264 E HN 0.595 nan 8.360 nan 0.000 0.453 265 A N 0.689 123.552 122.820 0.072 0.000 2.070 265 A HA -0.110 4.140 4.320 -0.117 0.000 0.220 265 A C 1.864 179.442 177.584 -0.010 0.000 1.159 265 A CA 1.099 53.156 52.037 0.034 0.000 0.656 265 A CB -0.116 18.900 19.000 0.026 0.000 0.800 265 A HN 0.151 nan 8.150 nan 0.000 0.453 266 M N -0.259 119.322 119.600 -0.033 0.000 2.673 266 M HA 0.295 4.705 4.480 -0.117 0.000 0.334 266 M C -0.606 175.553 176.300 -0.235 0.000 1.211 266 M CA 0.073 55.306 55.300 -0.112 0.000 0.962 266 M CB 0.315 32.859 32.600 -0.093 0.000 1.343 266 M HN 0.166 nan 8.290 nan 0.000 0.511 267 L N 2.406 123.493 121.223 -0.227 0.000 2.404 267 L HA 0.355 4.624 4.340 -0.117 0.000 0.277 267 L C -0.779 175.623 176.870 -0.780 0.000 1.184 267 L CA 0.046 54.605 54.840 -0.468 0.000 1.013 267 L CB -0.104 41.813 42.059 -0.237 0.000 1.318 267 L HN 0.314 nan 8.230 nan 0.000 0.435 268 L N 3.434 124.131 121.223 -0.877 0.000 2.303 268 L HA 0.497 4.766 4.340 -0.117 0.000 0.256 268 L C -1.676 174.742 176.870 -0.754 0.000 1.034 268 L CA -1.723 52.682 54.840 -0.725 0.000 0.832 268 L CB 1.482 43.337 42.059 -0.341 0.000 1.403 268 L HN 0.069 nan 8.230 nan 0.000 0.419 269 P HA -0.175 nan 4.420 nan 0.000 0.214 269 P C 0.801 178.007 177.300 -0.157 0.000 1.163 269 P CA 1.279 64.356 63.100 -0.038 0.000 0.889 269 P CB 0.270 31.996 31.700 0.044 0.000 0.790 270 E N -1.024 119.063 120.200 -0.189 0.000 2.070 270 E HA -0.165 4.114 4.350 -0.117 0.000 0.197 270 E C 2.018 178.441 176.600 -0.296 0.000 1.004 270 E CA 1.860 58.143 56.400 -0.195 0.000 0.805 270 E CB -1.670 27.930 29.700 -0.167 0.000 0.744 270 E HN 0.239 nan 8.360 nan 0.000 0.451 271 T N 0.990 115.273 114.554 -0.451 0.000 2.759 271 T HA -0.139 4.140 4.350 -0.117 0.000 0.269 271 T C 1.724 175.928 174.700 -0.827 0.000 1.042 271 T CA 1.084 62.748 62.100 -0.728 0.000 1.140 271 T CB -0.279 68.024 68.868 -0.942 0.000 0.864 271 T HN 0.042 nan 8.240 nan 0.000 0.455 272 L N 1.370 122.280 121.223 -0.521 0.000 2.027 272 L HA 0.075 4.345 4.340 -0.117 0.000 0.206 272 L C 2.330 179.159 176.870 -0.068 0.000 1.074 272 L CA 1.855 56.587 54.840 -0.179 0.000 0.745 272 L CB -0.554 41.545 42.059 0.067 0.000 0.898 272 L HN 0.060 nan 8.230 nan 0.000 0.433 273 K N -0.653 119.685 120.400 -0.103 0.000 2.097 273 K HA -0.246 4.003 4.320 -0.117 0.000 0.206 273 K C 2.442 178.990 176.600 -0.085 0.000 1.049 273 K CA 1.587 57.832 56.287 -0.069 0.000 0.933 273 K CB -0.166 32.289 32.500 -0.075 0.000 0.717 273 K HN 0.318 nan 8.250 nan 0.000 0.442 274 R N -0.468 119.942 120.500 -0.150 0.000 2.075 274 R HA -0.135 4.134 4.340 -0.117 0.000 0.232 274 R C 1.922 178.159 176.300 -0.104 0.000 1.126 274 R CA 1.489 57.498 56.100 -0.152 0.000 0.963 274 R CB -0.191 29.992 30.300 -0.196 0.000 0.858 274 R HN 0.293 nan 8.270 nan 0.000 0.435 275 W N 1.190 122.406 121.300 -0.139 0.000 2.355 275 W HA -0.055 4.498 4.660 -0.178 0.000 0.309 275 W C 2.157 178.565 176.519 -0.185 0.000 1.206 275 W CA 0.783 58.039 57.345 -0.147 0.000 1.284 275 W CB -0.675 28.792 29.460 0.013 0.000 1.145 275 W HN 0.175 nan 8.180 nan 0.000 0.502 276 R N -0.195 120.380 120.500 0.125 0.000 2.148 276 R HA -0.107 4.163 4.340 -0.117 0.000 0.227 276 R C 0.505 176.780 176.300 -0.041 0.000 1.103 276 R CA 1.181 57.304 56.100 0.037 0.000 0.983 276 R CB -0.515 29.809 30.300 0.040 0.000 0.874 276 R HN -0.046 nan 8.270 nan 0.000 0.451 277 D N 1.050 121.402 120.400 -0.080 0.000 2.663 277 D HA 0.169 4.739 4.640 -0.117 0.000 0.243 277 D C -0.319 175.878 176.300 -0.170 0.000 1.218 277 D CA 0.240 54.178 54.000 -0.103 0.000 0.846 277 D CB -0.390 40.353 40.800 -0.095 0.000 1.014 277 D HN 0.063 nan 8.370 nan 0.000 0.476 278 L N -0.343 120.785 121.223 -0.158 0.000 0.809 278 L HA -0.257 4.012 4.340 -0.117 0.000 0.364 278 L C 0.035 176.892 176.870 -0.022 0.000 1.004 278 L CA 0.832 55.651 54.840 -0.035 0.000 1.222 278 L CB -0.260 41.760 42.059 -0.066 0.000 0.271 278 L HN 0.147 nan 8.230 nan 0.000 0.176 279 E N 2.292 122.523 120.200 0.051 0.000 2.292 279 E HA 0.518 4.798 4.350 -0.117 0.000 0.272 279 E C -1.009 175.621 176.600 0.050 0.000 0.881 279 E CA -0.974 55.464 56.400 0.062 0.000 0.754 279 E CB 1.821 31.611 29.700 0.150 0.000 1.201 279 E HN 0.228 nan 8.360 nan 0.000 0.425 280 F N 2.122 122.126 119.950 0.091 0.000 2.572 280 F HA 0.157 4.619 4.527 -0.109 0.000 0.370 280 F C 0.896 176.721 175.800 0.040 0.000 1.103 280 F CA 0.761 58.800 58.000 0.066 0.000 1.286 280 F CB 0.473 39.497 39.000 0.040 0.000 1.105 280 F HN 0.235 nan 8.300 nan 0.000 0.583 281 R N 1.851 122.470 120.500 0.200 0.000 2.680 281 R HA 0.332 4.601 4.340 -0.117 0.000 0.269 281 R C -1.508 174.805 176.300 0.021 0.000 1.026 281 R CA -0.786 55.336 56.100 0.037 0.000 0.889 281 R CB 1.601 31.807 30.300 -0.158 0.000 1.241 281 R HN 0.670 nan 8.270 nan 0.000 0.463 282 E N 3.236 123.423 120.200 -0.021 0.000 2.216 282 E HA 0.352 4.631 4.350 -0.117 0.000 0.279 282 E C -0.414 176.155 176.600 -0.052 0.000 0.997 282 E CA -0.692 55.703 56.400 -0.007 0.000 0.817 282 E CB 1.449 31.157 29.700 0.013 0.000 1.096 282 E HN 0.253 nan 8.360 nan 0.000 0.393 283 I N 1.571 122.120 120.570 -0.034 0.000 2.569 283 I HA 0.206 4.305 4.170 -0.117 0.000 0.296 283 I C 1.211 177.288 176.117 -0.067 0.000 1.028 283 I CA -0.363 60.905 61.300 -0.054 0.000 1.082 283 I CB 1.407 39.386 38.000 -0.035 0.000 1.264 283 I HN 0.736 nan 8.210 nan 0.000 0.429 284 G N 4.477 113.223 108.800 -0.090 0.000 2.395 284 G HA2 0.013 3.902 3.960 -0.117 0.000 0.214 284 G HA3 0.013 3.902 3.960 -0.117 0.000 0.214 284 G C 0.430 175.224 174.900 -0.176 0.000 1.177 284 G CA 0.415 45.400 45.100 -0.193 0.000 0.794 284 G HN 0.572 nan 8.290 nan 0.000 0.532 285 E N -0.883 119.288 120.200 -0.049 0.000 2.308 285 E HA 0.458 4.738 4.350 -0.117 0.000 0.275 285 E C -1.895 174.743 176.600 0.062 0.000 0.890 285 E CA -0.717 55.685 56.400 0.002 0.000 0.754 285 E CB 2.587 32.403 29.700 0.193 0.000 1.207 285 E HN 0.088 nan 8.360 nan 0.000 0.426 286 L N 3.029 124.212 121.223 -0.067 0.000 2.376 286 L HA 0.464 4.734 4.340 -0.117 0.000 0.275 286 L C -1.932 174.901 176.870 -0.062 0.000 0.987 286 L CA -0.568 54.292 54.840 0.034 0.000 0.828 286 L CB 0.856 42.901 42.059 -0.022 0.000 1.249 286 L HN 0.346 nan 8.230 nan 0.000 0.409 287 Y N 5.738 126.085 120.300 0.077 0.000 2.328 287 Y HA 0.690 5.168 4.550 -0.119 0.000 0.337 287 Y C -0.636 175.302 175.900 0.063 0.000 0.966 287 Y CA -0.722 57.422 58.100 0.073 0.000 1.136 287 Y CB 1.870 40.362 38.460 0.053 0.000 1.170 287 Y HN 0.559 nan 8.280 nan 0.000 0.470 288 L N 7.326 128.569 121.223 0.033 0.000 2.381 288 L HA 0.716 4.986 4.340 -0.117 0.000 0.274 288 L C -2.770 174.042 176.870 -0.097 0.000 0.988 288 L CA -2.493 52.240 54.840 -0.179 0.000 0.824 288 L CB 2.082 43.855 42.059 -0.476 0.000 1.263 288 L HN 0.273 nan 8.230 nan 0.000 0.410 289 P HA 0.119 nan 4.420 nan 0.000 0.275 289 P C -1.490 175.973 177.300 0.271 0.000 1.227 289 P CA -0.447 62.753 63.100 0.166 0.000 0.781 289 P CB 0.901 32.737 31.700 0.228 0.000 0.906 290 K N 3.799 124.312 120.400 0.188 0.000 2.248 290 K HA 0.397 4.646 4.320 -0.117 0.000 0.281 290 K C -0.657 176.105 176.600 0.270 0.000 1.054 290 K CA -0.377 56.001 56.287 0.152 0.000 0.903 290 K CB 0.001 32.542 32.500 0.069 0.000 1.077 290 K HN 0.442 nan 8.250 nan 0.000 0.474 291 F N -0.120 119.890 119.950 0.100 0.000 2.869 291 F HA 0.645 5.095 4.527 -0.129 0.000 0.325 291 F C -1.158 174.689 175.800 0.079 0.000 1.184 291 F CA -1.199 56.844 58.000 0.072 0.000 0.951 291 F CB 1.439 40.480 39.000 0.068 0.000 1.421 291 F HN 0.283 nan 8.300 nan 0.000 0.501 292 S N 0.744 116.547 115.700 0.172 0.000 2.566 292 S HA 0.814 5.214 4.470 -0.117 0.000 0.273 292 S C -1.404 173.304 174.600 0.179 0.000 1.157 292 S CA -0.592 57.640 58.200 0.054 0.000 0.938 292 S CB 0.962 64.161 63.200 -0.003 0.000 1.087 292 S HN 1.095 nan 8.310 nan 0.000 0.474 293 I N 1.363 122.027 120.570 0.157 0.000 2.802 293 I HA 0.894 4.994 4.170 -0.117 0.000 0.298 293 I C -0.757 175.409 176.117 0.083 0.000 1.176 293 I CA -0.745 60.640 61.300 0.142 0.000 1.025 293 I CB 2.264 40.387 38.000 0.205 0.000 1.243 293 I HN 0.617 nan 8.210 nan 0.000 0.424 294 S N 4.231 119.962 115.700 0.051 0.000 2.546 294 S HA 0.795 5.194 4.470 -0.117 0.000 0.274 294 S C -0.901 173.685 174.600 -0.023 0.000 1.121 294 S CA -0.932 57.280 58.200 0.021 0.000 0.887 294 S CB 2.602 65.803 63.200 0.002 0.000 1.094 294 S HN 0.774 nan 8.310 nan 0.000 0.474 295 R N 0.892 121.346 120.500 -0.075 0.000 2.707 295 R HA 0.540 4.810 4.340 -0.117 0.000 0.272 295 R C -2.046 174.050 176.300 -0.341 0.000 1.011 295 R CA -0.515 55.427 56.100 -0.263 0.000 0.893 295 R CB 1.874 31.932 30.300 -0.403 0.000 1.233 295 R HN 0.851 nan 8.270 nan 0.000 0.464 296 D N 1.855 122.003 120.400 -0.420 0.000 2.505 296 D HA 0.307 4.877 4.640 -0.117 0.000 0.250 296 D C -1.042 175.091 176.300 -0.278 0.000 1.164 296 D CA -0.245 53.604 54.000 -0.252 0.000 0.870 296 D CB 0.801 41.531 40.800 -0.116 0.000 1.160 296 D HN 0.242 nan 8.370 nan 0.000 0.549 297 Y N 1.522 121.880 120.300 0.095 0.000 2.387 297 Y HA 0.287 4.765 4.550 -0.119 0.000 0.336 297 Y C 0.896 176.843 175.900 0.078 0.000 1.067 297 Y CA -1.014 57.137 58.100 0.086 0.000 1.114 297 Y CB 1.236 39.761 38.460 0.108 0.000 1.208 297 Y HN 0.242 nan 8.280 nan 0.000 0.458 298 N N 3.650 122.485 118.700 0.226 0.000 2.437 298 N HA 0.206 4.875 4.740 -0.117 0.000 0.259 298 N C -0.489 175.082 175.510 0.103 0.000 0.983 298 N CA -0.123 53.006 53.050 0.132 0.000 0.937 298 N CB 0.894 39.426 38.487 0.076 0.000 1.122 298 N HN 0.840 nan 8.380 nan 0.000 0.499 299 L N 2.935 124.213 121.223 0.093 0.000 2.628 299 L HA 0.158 4.427 4.340 -0.117 0.000 0.229 299 L C 1.372 178.235 176.870 -0.012 0.000 1.137 299 L CA -0.258 54.603 54.840 0.034 0.000 0.909 299 L CB -0.212 41.886 42.059 0.064 0.000 1.137 299 L HN 0.425 nan 8.230 nan 0.000 0.470 300 N N 1.331 119.997 118.700 -0.057 0.000 2.018 300 N HA -0.220 4.450 4.740 -0.117 0.000 0.196 300 N C 1.289 176.622 175.510 -0.296 0.000 1.043 300 N CA 2.009 54.900 53.050 -0.266 0.000 0.856 300 N CB -0.217 38.091 38.487 -0.298 0.000 1.042 300 N HN 0.297 nan 8.380 nan 0.000 0.423 301 D N -0.048 120.239 120.400 -0.188 0.000 2.092 301 D HA -0.113 4.456 4.640 -0.117 0.000 0.193 301 D C 1.902 178.129 176.300 -0.122 0.000 0.994 301 D CA 0.825 54.734 54.000 -0.151 0.000 0.828 301 D CB -0.350 40.388 40.800 -0.103 0.000 0.963 301 D HN 0.151 nan 8.370 nan 0.000 0.450 302 I N 0.503 121.009 120.570 -0.107 0.000 2.091 302 I HA -0.253 3.846 4.170 -0.117 0.000 0.239 302 I C 2.333 178.413 176.117 -0.061 0.000 1.061 302 I CA 1.177 62.415 61.300 -0.103 0.000 1.317 302 I CB -0.554 37.359 38.000 -0.145 0.000 1.031 302 I HN 0.069 nan 8.210 nan 0.000 0.401 303 L N -0.608 120.601 121.223 -0.023 0.000 2.127 303 L HA -0.248 4.021 4.340 -0.117 0.000 0.211 303 L C 2.528 179.433 176.870 0.059 0.000 1.089 303 L CA 1.163 56.045 54.840 0.070 0.000 0.757 303 L CB -0.565 41.610 42.059 0.193 0.000 0.899 303 L HN 0.336 nan 8.230 nan 0.000 0.434 304 L N -0.607 120.598 121.223 -0.030 0.000 2.083 304 L HA -0.215 4.054 4.340 -0.117 0.000 0.209 304 L C 2.654 179.522 176.870 -0.005 0.000 1.083 304 L CA 1.155 55.980 54.840 -0.026 0.000 0.752 304 L CB -0.184 41.809 42.059 -0.110 0.000 0.899 304 L HN 0.356 nan 8.230 nan 0.000 0.433 305 Q N -0.213 119.573 119.800 -0.025 0.000 2.437 305 Q HA -0.085 4.185 4.340 -0.117 0.000 0.210 305 Q C 1.851 177.852 176.000 0.002 0.000 0.972 305 Q CA 0.985 56.777 55.803 -0.020 0.000 0.903 305 Q CB 0.091 28.804 28.738 -0.042 0.000 0.967 305 Q HN 0.581 nan 8.270 nan 0.000 0.486 306 L N -1.614 119.624 121.223 0.025 0.000 2.640 306 L HA 0.223 4.493 4.340 -0.117 0.000 0.230 306 L C 1.061 177.975 176.870 0.074 0.000 1.123 306 L CA 0.495 55.366 54.840 0.052 0.000 0.900 306 L CB 0.341 42.448 42.059 0.080 0.000 1.146 306 L HN 0.287 nan 8.230 nan 0.000 0.484 307 G N 0.780 109.622 108.800 0.069 0.000 2.184 307 G HA2 -0.216 3.674 3.960 -0.117 0.000 0.206 307 G HA3 -0.216 3.674 3.960 -0.117 0.000 0.206 307 G C 0.194 175.150 174.900 0.094 0.000 0.995 307 G CA -0.537 44.607 45.100 0.074 0.000 0.651 307 G HN 0.208 nan 8.290 nan 0.000 0.511 308 I N 1.622 122.267 120.570 0.125 0.000 2.276 308 I HA 0.339 4.438 4.170 -0.117 0.000 0.290 308 I C 1.096 177.357 176.117 0.240 0.000 1.109 308 I CA -0.007 61.389 61.300 0.160 0.000 1.229 308 I CB 1.099 39.210 38.000 0.185 0.000 1.452 308 I HN 0.347 nan 8.210 nan 0.000 0.497 309 E N 4.244 124.557 120.200 0.187 0.000 2.378 309 E HA -0.073 4.207 4.350 -0.117 0.000 0.200 309 E C 1.625 178.356 176.600 0.217 0.000 0.882 309 E CA 0.088 56.624 56.400 0.226 0.000 1.061 309 E CB 0.232 30.003 29.700 0.118 0.000 1.049 309 E HN 0.654 nan 8.360 nan 0.000 0.494 310 E N 0.512 120.776 120.200 0.106 0.000 2.219 310 E HA -0.200 4.080 4.350 -0.117 0.000 0.198 310 E C 1.573 178.179 176.600 0.009 0.000 0.998 310 E CA 1.063 57.497 56.400 0.056 0.000 0.818 310 E CB -0.053 29.664 29.700 0.028 0.000 0.741 310 E HN 0.306 nan 8.360 nan 0.000 0.477 311 A N -0.423 122.358 122.820 -0.066 0.000 2.168 311 A HA -0.038 4.212 4.320 -0.117 0.000 0.215 311 A C 1.213 178.602 177.584 -0.325 0.000 1.152 311 A CA 0.425 52.321 52.037 -0.235 0.000 0.716 311 A CB -0.294 18.485 19.000 -0.369 0.000 0.794 311 A HN 0.305 nan 8.150 nan 0.000 0.465 312 F N 0.125 120.066 119.950 -0.014 0.000 2.727 312 F HA 0.129 4.584 4.527 -0.120 0.000 0.302 312 F C 1.585 177.376 175.800 -0.015 0.000 1.097 312 F CA 0.668 58.660 58.000 -0.014 0.000 1.330 312 F CB 0.065 39.060 39.000 -0.008 0.000 1.084 312 F HN 0.211 nan 8.300 nan 0.000 0.578 313 T N -4.069 110.553 114.554 0.114 0.000 2.844 313 T HA 0.277 4.556 4.350 -0.117 0.000 0.274 313 T C 1.332 176.046 174.700 0.024 0.000 0.991 313 T CA -0.225 61.916 62.100 0.069 0.000 0.983 313 T CB 1.256 70.160 68.868 0.059 0.000 1.310 313 T HN -0.117 nan 8.240 nan 0.000 0.596 314 S N -0.003 115.707 115.700 0.017 0.000 2.461 314 S HA 0.051 4.451 4.470 -0.117 0.000 0.228 314 S C 1.329 175.926 174.600 -0.005 0.000 1.005 314 S CA 0.331 58.532 58.200 0.002 0.000 0.942 314 S CB -0.333 62.869 63.200 0.003 0.000 0.776 314 S HN 0.625 nan 8.310 nan 0.000 0.514 315 K N 2.242 122.643 120.400 0.001 0.000 2.522 315 K HA 0.354 4.604 4.320 -0.117 0.000 0.194 315 K C 0.386 176.979 176.600 -0.011 0.000 1.026 315 K CA -0.092 56.194 56.287 -0.001 0.000 1.119 315 K CB -0.472 32.032 32.500 0.007 0.000 0.856 315 K HN 0.329 nan 8.250 nan 0.000 0.513 316 A N 1.372 124.177 122.820 -0.024 0.000 2.511 316 A HA 0.058 4.308 4.320 -0.117 0.000 0.242 316 A C -0.263 177.291 177.584 -0.051 0.000 1.069 316 A CA -0.025 51.983 52.037 -0.050 0.000 0.763 316 A CB 0.106 19.059 19.000 -0.079 0.000 1.001 316 A HN 0.186 nan 8.150 nan 0.000 0.498 317 D N 2.950 123.318 120.400 -0.053 0.000 2.458 317 D HA 0.374 4.943 4.640 -0.117 0.000 0.258 317 D C -0.365 175.879 176.300 -0.093 0.000 1.134 317 D CA -0.051 53.924 54.000 -0.042 0.000 0.915 317 D CB 0.289 41.094 40.800 0.008 0.000 1.028 317 D HN 0.441 nan 8.370 nan 0.000 0.508 318 L N 2.375 123.519 121.223 -0.131 0.000 3.154 318 L HA 0.090 4.359 4.340 -0.117 0.000 0.266 318 L C 1.826 178.562 176.870 -0.223 0.000 1.300 318 L CA -0.147 54.568 54.840 -0.209 0.000 1.028 318 L CB 0.309 42.238 42.059 -0.218 0.000 1.412 318 L HN 0.182 nan 8.230 nan 0.000 0.564 319 S N -1.258 114.352 115.700 -0.151 0.000 2.469 319 S HA -0.114 4.285 4.470 -0.117 0.000 0.238 319 S C 1.892 176.402 174.600 -0.150 0.000 0.998 319 S CA 0.900 59.041 58.200 -0.098 0.000 0.957 319 S CB -0.342 62.871 63.200 0.022 0.000 0.764 319 S HN 0.522 nan 8.310 nan 0.000 0.514 320 G N 0.997 109.610 108.800 -0.312 0.000 2.776 320 G HA2 0.189 4.079 3.960 -0.117 0.000 0.209 320 G HA3 0.189 4.079 3.960 -0.117 0.000 0.209 320 G C 1.108 175.771 174.900 -0.396 0.000 1.145 320 G CA 0.379 45.284 45.100 -0.325 0.000 0.791 320 G HN 0.605 nan 8.290 nan 0.000 0.530 321 I N 0.358 120.614 120.570 -0.523 0.000 2.512 321 I HA 0.024 4.124 4.170 -0.117 0.000 0.247 321 I C 2.710 178.583 176.117 -0.407 0.000 1.094 321 I CA 1.614 62.421 61.300 -0.822 0.000 1.427 321 I CB 0.011 37.510 38.000 -0.834 0.000 1.149 321 I HN 0.209 nan 8.210 nan 0.000 0.438 322 T N -3.077 111.327 114.554 -0.250 0.000 2.985 322 T HA 0.421 4.701 4.350 -0.117 0.000 0.254 322 T C 1.429 176.079 174.700 -0.082 0.000 1.021 322 T CA 0.527 62.548 62.100 -0.130 0.000 0.957 322 T CB 1.115 69.919 68.868 -0.106 0.000 1.047 322 T HN 0.490 nan 8.240 nan 0.000 0.511 323 G N 1.208 109.955 108.800 -0.088 0.000 2.259 323 G HA2 0.097 3.987 3.960 -0.117 0.000 0.217 323 G HA3 0.097 3.987 3.960 -0.117 0.000 0.217 323 G C 0.225 175.104 174.900 -0.035 0.000 1.001 323 G CA -0.243 44.832 45.100 -0.042 0.000 0.627 323 G HN 1.206 nan 8.290 nan 0.000 0.501 324 A N 0.218 123.007 122.820 -0.052 0.000 2.337 324 A HA 0.801 5.051 4.320 -0.117 0.000 0.331 324 A C 0.680 178.231 177.584 -0.055 0.000 1.137 324 A CA 0.087 52.099 52.037 -0.042 0.000 0.807 324 A CB 0.623 19.601 19.000 -0.038 0.000 1.250 324 A HN 1.038 nan 8.150 nan 0.000 0.468 325 R N 0.978 121.453 120.500 -0.041 0.000 4.496 325 R HA 0.210 4.479 4.340 -0.117 0.000 0.211 325 R C -0.456 175.815 176.300 -0.048 0.000 1.738 325 R CA 0.067 56.140 56.100 -0.046 0.000 1.528 325 R CB -0.527 29.756 30.300 -0.028 0.000 1.414 325 R HN 0.554 nan 8.270 nan 0.000 0.812 326 N N 0.690 119.355 118.700 -0.058 0.000 2.200 326 N HA 0.209 4.878 4.740 -0.117 0.000 0.224 326 N C -0.832 174.640 175.510 -0.065 0.000 1.179 326 N CA -0.180 52.839 53.050 -0.052 0.000 0.877 326 N CB 0.521 38.981 38.487 -0.045 0.000 1.072 326 N HN 0.347 nan 8.380 nan 0.000 0.519 327 L N 0.222 121.394 121.223 -0.085 0.000 2.333 327 L HA 0.915 5.185 4.340 -0.117 0.000 0.269 327 L C -0.621 176.187 176.870 -0.103 0.000 1.010 327 L CA -1.145 53.635 54.840 -0.100 0.000 0.818 327 L CB 2.058 44.037 42.059 -0.134 0.000 1.306 327 L HN -0.057 nan 8.230 nan 0.000 0.430 328 A N 1.302 124.060 122.820 -0.104 0.000 2.574 328 A HA 0.705 4.954 4.320 -0.117 0.000 0.297 328 A C -1.208 176.299 177.584 -0.127 0.000 1.062 328 A CA -0.509 51.461 52.037 -0.111 0.000 0.686 328 A CB 1.643 20.604 19.000 -0.065 0.000 1.285 328 A HN 0.301 nan 8.150 nan 0.000 0.403 329 V N 2.324 122.117 119.914 -0.202 0.000 2.530 329 V HA 0.372 4.422 4.120 -0.117 0.000 0.282 329 V C 1.366 177.425 176.094 -0.059 0.000 1.048 329 V CA 0.923 63.089 62.300 -0.223 0.000 0.997 329 V CB 1.053 32.580 31.823 -0.493 0.000 0.987 329 V HN 1.262 nan 8.190 nan 0.000 0.477 330 S N 2.630 118.354 115.700 0.041 0.000 2.564 330 S HA 0.219 4.619 4.470 -0.117 0.000 0.231 330 S C 0.377 175.104 174.600 0.213 0.000 1.067 330 S CA -0.180 58.107 58.200 0.146 0.000 0.908 330 S CB 0.381 63.612 63.200 0.052 0.000 0.809 330 S HN 0.724 nan 8.310 nan 0.000 0.491 331 Q N 0.344 120.247 119.800 0.172 0.000 2.320 331 Q HA 0.578 4.847 4.340 -0.117 0.000 0.272 331 Q C -2.407 173.693 176.000 0.167 0.000 1.023 331 Q CA -0.560 55.346 55.803 0.171 0.000 0.855 331 Q CB 2.514 31.305 28.738 0.089 0.000 1.367 331 Q HN 0.212 nan 8.270 nan 0.000 0.406 332 V N 3.966 123.999 119.914 0.197 0.000 2.443 332 V HA 0.552 4.601 4.120 -0.117 0.000 0.293 332 V C -0.379 175.818 176.094 0.172 0.000 1.021 332 V CA -0.626 61.784 62.300 0.183 0.000 0.848 332 V CB 1.592 33.549 31.823 0.223 0.000 0.998 332 V HN 0.576 nan 8.190 nan 0.000 0.424 333 V N 2.253 122.272 119.914 0.175 0.000 2.769 333 V HA 0.810 4.859 4.120 -0.117 0.000 0.312 333 V C -1.007 175.247 176.094 0.268 0.000 1.061 333 V CA -0.566 61.852 62.300 0.196 0.000 0.931 333 V CB 1.921 33.828 31.823 0.140 0.000 1.010 333 V HN 0.951 nan 8.190 nan 0.000 0.433 334 H N 2.785 121.976 119.070 0.203 0.000 2.637 334 H HA 0.844 5.329 4.556 -0.118 0.000 0.363 334 H C -0.861 174.605 175.328 0.230 0.000 1.131 334 H CA -0.477 55.716 56.048 0.241 0.000 1.183 334 H CB 1.978 31.915 29.762 0.292 0.000 1.637 334 H HN 0.950 nan 8.280 nan 0.000 0.531 335 K N 3.221 123.405 120.400 -0.361 0.000 2.468 335 K HA 0.821 5.071 4.320 -0.117 0.000 0.252 335 K C -2.037 174.399 176.600 -0.273 0.000 0.932 335 K CA -0.332 55.823 56.287 -0.220 0.000 0.794 335 K CB 1.597 34.056 32.500 -0.068 0.000 1.241 335 K HN 0.719 nan 8.250 nan 0.000 0.428 336 A N 2.470 125.240 122.820 -0.083 0.000 2.520 336 A HA 0.738 4.988 4.320 -0.117 0.000 0.298 336 A C -1.623 176.006 177.584 0.075 0.000 1.051 336 A CA -0.671 51.406 52.037 0.067 0.000 0.690 336 A CB 1.689 20.846 19.000 0.262 0.000 1.281 336 A HN 0.382 nan 8.150 nan 0.000 0.402 337 V N 1.900 121.854 119.914 0.065 0.000 2.638 337 V HA 0.651 4.700 4.120 -0.117 0.000 0.306 337 V C -1.081 174.987 176.094 -0.044 0.000 1.052 337 V CA -0.438 61.875 62.300 0.021 0.000 0.885 337 V CB 1.502 33.336 31.823 0.019 0.000 0.999 337 V HN 0.857 nan 8.190 nan 0.000 0.424 338 L N 3.658 124.851 121.223 -0.049 0.000 2.385 338 L HA 0.799 5.068 4.340 -0.117 0.000 0.273 338 L C -1.192 175.614 176.870 -0.107 0.000 0.990 338 L CA 0.081 54.846 54.840 -0.125 0.000 0.821 338 L CB 1.980 43.970 42.059 -0.115 0.000 1.279 338 L HN 0.726 nan 8.230 nan 0.000 0.412 339 D N 3.218 123.548 120.400 -0.117 0.000 2.593 339 D HA 0.505 5.075 4.640 -0.117 0.000 0.251 339 D C -1.550 174.745 176.300 -0.008 0.000 1.140 339 D CA -0.097 53.845 54.000 -0.096 0.000 0.855 339 D CB 1.956 42.716 40.800 -0.067 0.000 1.267 339 D HN 0.226 nan 8.370 nan 0.000 0.532 340 V N 5.529 125.342 119.914 -0.168 0.000 2.378 340 V HA 0.643 4.693 4.120 -0.117 0.000 0.288 340 V C -0.306 175.888 176.094 0.166 0.000 1.016 340 V CA -0.567 61.698 62.300 -0.057 0.000 0.840 340 V CB 0.378 31.972 31.823 -0.381 0.000 0.994 340 V HN 0.470 nan 8.190 nan 0.000 0.431 341 F N 1.594 121.557 119.950 0.023 0.000 2.950 341 F HA 0.719 5.176 4.527 -0.118 0.000 0.327 341 F C 1.029 176.937 175.800 0.180 0.000 1.197 341 F CA -1.426 56.592 58.000 0.031 0.000 0.954 341 F CB 0.701 39.698 39.000 -0.005 0.000 1.442 341 F HN 0.211 nan 8.300 nan 0.000 0.509 342 E N 0.268 120.582 120.200 0.189 0.000 2.070 342 E HA -0.163 4.117 4.350 -0.117 0.000 0.197 342 E C 1.573 178.348 176.600 0.292 0.000 1.004 342 E CA 2.477 59.000 56.400 0.205 0.000 0.805 342 E CB -0.240 29.597 29.700 0.228 0.000 0.744 342 E HN 0.699 nan 8.360 nan 0.000 0.451 343 E N -1.075 119.119 120.200 -0.010 0.000 2.158 343 E HA 0.178 4.458 4.350 -0.117 0.000 0.191 343 E C 0.916 177.318 176.600 -0.330 0.000 0.982 343 E CA 0.973 57.333 56.400 -0.066 0.000 0.823 343 E CB 0.284 29.992 29.700 0.013 0.000 0.766 343 E HN 0.271 nan 8.360 nan 0.000 0.468 344 G N -1.692 106.464 108.800 -1.073 0.000 2.552 344 G HA2 0.226 4.116 3.960 -0.117 0.000 0.137 344 G HA3 0.226 4.116 3.960 -0.117 0.000 0.137 344 G C -1.004 173.163 174.900 -1.220 0.000 1.135 344 G CA -0.241 43.992 45.100 -1.446 0.000 1.047 344 G HN -0.051 nan 8.290 nan 0.000 0.501 345 T N 0.629 114.711 114.554 -0.788 0.000 2.916 345 T HA 0.674 4.954 4.350 -0.117 0.000 0.298 345 T C -1.283 173.279 174.700 -0.229 0.000 1.031 345 T CA -0.384 61.510 62.100 -0.344 0.000 0.993 345 T CB 2.289 71.036 68.868 -0.202 0.000 1.045 345 T HN 0.652 nan 8.240 nan 0.000 0.454 346 E N 1.177 121.360 120.200 -0.027 0.000 2.331 346 E HA 0.621 4.901 4.350 -0.117 0.000 0.275 346 E C -1.113 175.420 176.600 -0.110 0.000 0.895 346 E CA -0.925 55.407 56.400 -0.112 0.000 0.753 346 E CB 1.607 31.311 29.700 0.005 0.000 1.216 346 E HN 0.688 nan 8.360 nan 0.000 0.434 347 A N 2.746 125.458 122.820 -0.180 0.000 3.126 347 A HA 0.610 4.859 4.320 -0.117 0.000 0.268 347 A C -0.040 177.559 177.584 0.025 0.000 1.605 347 A CA 0.837 52.801 52.037 -0.122 0.000 1.305 347 A CB -0.855 18.091 19.000 -0.089 0.000 1.160 347 A HN 0.642 nan 8.150 nan 0.000 0.609 348 S N -0.447 115.261 115.700 0.014 0.000 2.661 348 S HA 0.823 5.222 4.470 -0.117 0.000 0.268 348 S C 0.062 174.652 174.600 -0.016 0.000 1.162 348 S CA -0.199 58.032 58.200 0.050 0.000 0.817 348 S CB 0.012 63.286 63.200 0.124 0.000 1.141 348 S HN 1.696 nan 8.310 nan 0.000 0.477 349 A N -0.033 122.772 122.820 -0.024 0.000 2.292 349 A HA 0.891 5.141 4.320 -0.117 0.000 0.265 349 A C 0.749 178.268 177.584 -0.109 0.000 1.133 349 A CA 0.529 52.533 52.037 -0.055 0.000 0.807 349 A CB -0.423 18.551 19.000 -0.043 0.000 1.102 349 A HN 2.305 nan 8.150 nan 0.000 0.502 350 A N -1.908 120.838 122.820 -0.124 0.000 2.284 350 A HA 0.973 5.223 4.320 -0.117 0.000 0.317 350 A C 0.108 177.603 177.584 -0.148 0.000 1.120 350 A CA 0.167 52.090 52.037 -0.189 0.000 0.900 350 A CB 0.994 19.881 19.000 -0.188 0.000 1.319 350 A HN 2.507 nan 8.150 nan 0.000 0.494 351 T N -1.463 112.988 114.554 -0.171 0.000 4.063 351 T HA 0.726 5.006 4.350 -0.117 0.000 0.430 351 T C -0.577 174.051 174.700 -0.121 0.000 1.293 351 T CA 0.506 62.536 62.100 -0.117 0.000 1.109 351 T CB -0.400 68.409 68.868 -0.098 0.000 1.320 351 T HN 2.511 nan 8.240 nan 0.000 0.456 359 S N -0.743 115.018 115.700 0.101 0.000 3.624 359 S HA 0.548 4.947 4.470 -0.117 0.000 0.282 359 S C 0.778 175.557 174.600 0.298 0.000 1.228 359 S CA 0.856 59.167 58.200 0.184 0.000 0.782 359 S CB -2.025 61.208 63.200 0.056 0.000 0.953 359 S HN 2.692 nan 8.310 nan 0.000 0.637 360 A N 1.236 124.150 122.820 0.157 0.000 2.492 360 A HA 0.635 4.884 4.320 -0.117 0.000 0.254 360 A C 0.654 178.269 177.584 0.051 0.000 1.091 360 A CA 0.105 52.200 52.037 0.096 0.000 0.768 360 A CB 0.062 19.092 19.000 0.050 0.000 1.028 360 A HN 1.128 nan 8.150 nan 0.000 0.498 361 L N 3.184 124.395 121.223 -0.020 0.000 2.380 361 L HA 0.388 4.657 4.340 -0.117 0.000 0.273 361 L C 0.304 177.155 176.870 -0.032 0.000 1.138 361 L CA -0.335 54.453 54.840 -0.088 0.000 0.832 361 L CB 0.925 42.897 42.059 -0.145 0.000 1.124 361 L HN 0.653 nan 8.230 nan 0.000 0.454 362 V N 1.088 120.995 119.914 -0.011 0.000 2.864 362 V HA 0.786 4.835 4.120 -0.117 0.000 0.314 362 V C -0.742 175.363 176.094 0.018 0.000 1.073 362 V CA -0.610 61.687 62.300 -0.004 0.000 0.956 362 V CB 1.940 33.751 31.823 -0.020 0.000 1.023 362 V HN 0.915 nan 8.190 nan 0.000 0.435 363 E N 1.885 122.087 120.200 0.003 0.000 2.313 363 E HA 0.725 5.005 4.350 -0.117 0.000 0.280 363 E C -0.975 175.619 176.600 -0.010 0.000 0.898 363 E CA -0.441 55.961 56.400 0.002 0.000 0.803 363 E CB 2.046 31.735 29.700 -0.019 0.000 1.286 363 E HN 0.747 nan 8.360 nan 0.000 0.401 364 T N 1.554 116.101 114.554 -0.012 0.000 2.385 364 T HA 0.239 4.519 4.350 -0.117 0.000 0.173 364 T C 0.828 175.515 174.700 -0.022 0.000 0.742 364 T CA -0.289 61.801 62.100 -0.017 0.000 1.258 364 T CB -0.281 68.582 68.868 -0.009 0.000 2.426 364 T HN 0.465 nan 8.240 nan 0.000 0.405 365 R N 1.195 121.682 120.500 -0.022 0.000 1.562 365 R HA -0.109 4.160 4.340 -0.117 0.000 0.092 365 R C 0.317 176.597 176.300 -0.033 0.000 0.444 365 R CA 2.073 58.158 56.100 -0.024 0.000 1.900 365 R CB -0.962 29.326 30.300 -0.020 0.000 0.454 365 R HN 0.735 nan 8.270 nan 0.000 0.746 366 T N -0.672 113.858 114.554 -0.040 0.000 2.889 366 T HA 0.528 4.808 4.350 -0.117 0.000 0.291 366 T C 0.300 174.988 174.700 -0.022 0.000 0.995 366 T CA -0.635 61.441 62.100 -0.042 0.000 1.092 366 T CB 0.935 69.768 68.868 -0.059 0.000 0.954 366 T HN 0.363 nan 8.240 nan 0.000 0.506 367 I N 2.981 123.541 120.570 -0.015 0.000 2.560 367 I HA 0.201 4.301 4.170 -0.117 0.000 0.278 367 I C -0.669 175.450 176.117 0.003 0.000 1.089 367 I CA -1.089 60.225 61.300 0.023 0.000 1.086 367 I CB 1.940 39.936 38.000 -0.006 0.000 1.202 367 I HN 0.468 nan 8.210 nan 0.000 0.471 368 V N 6.234 126.173 119.914 0.043 0.000 2.427 368 V HA 0.294 4.344 4.120 -0.117 0.000 0.268 368 V C 0.464 176.575 176.094 0.027 0.000 1.046 368 V CA -0.212 62.084 62.300 -0.008 0.000 0.970 368 V CB 0.882 32.732 31.823 0.046 0.000 1.001 368 V HN 0.631 nan 8.190 nan 0.000 0.476 369 R N 4.559 124.984 120.500 -0.125 0.000 2.422 369 R HA 0.375 4.644 4.340 -0.117 0.000 0.307 369 R C -0.964 175.222 176.300 -0.189 0.000 1.004 369 R CA -0.643 55.406 56.100 -0.085 0.000 0.882 369 R CB 0.632 30.829 30.300 -0.172 0.000 1.164 369 R HN 0.577 nan 8.270 nan 0.000 0.489 370 F N 4.609 124.499 119.950 -0.100 0.000 2.651 370 F HA 0.061 4.518 4.527 -0.117 0.000 0.369 370 F C 1.261 177.002 175.800 -0.099 0.000 1.187 370 F CA -0.154 57.728 58.000 -0.196 0.000 1.335 370 F CB 0.043 38.755 39.000 -0.481 0.000 1.707 370 F HN 0.484 nan 8.300 nan 0.000 0.637 371 N N 1.695 120.364 118.700 -0.052 0.000 2.320 371 N HA 0.077 4.746 4.740 -0.117 0.000 0.237 371 N C -0.191 174.925 175.510 -0.657 0.000 1.129 371 N CA -0.311 52.626 53.050 -0.189 0.000 0.854 371 N CB 0.108 38.522 38.487 -0.122 0.000 1.083 371 N HN 0.528 nan 8.380 nan 0.000 0.504 372 R N -2.333 117.839 120.500 -0.547 0.000 2.734 372 R HA 0.567 4.836 4.340 -0.117 0.000 0.271 372 R C -3.274 173.067 176.300 0.067 0.000 1.021 372 R CA -1.628 54.163 56.100 -0.515 0.000 0.893 372 R CB -0.120 30.075 30.300 -0.176 0.000 1.244 372 R HN -0.224 nan 8.270 nan 0.000 0.464 373 P HA -0.108 nan 4.420 nan 0.000 0.259 373 P C -1.233 176.331 177.300 0.439 0.000 1.155 373 P CA 0.656 63.990 63.100 0.390 0.000 0.759 373 P CB 0.004 31.842 31.700 0.229 0.000 0.753 374 F N 1.835 121.946 119.950 0.267 0.000 2.675 374 F HA 0.750 5.201 4.527 -0.126 0.000 0.324 374 F C -1.574 174.367 175.800 0.234 0.000 1.106 374 F CA -1.632 56.536 58.000 0.279 0.000 0.970 374 F CB 0.779 40.055 39.000 0.460 0.000 1.385 374 F HN -0.043 nan 8.300 nan 0.000 0.489 375 L N 2.222 123.626 121.223 0.302 0.000 2.333 375 L HA 0.681 4.950 4.340 -0.117 0.000 0.269 375 L C -0.720 176.277 176.870 0.212 0.000 1.010 375 L CA -0.906 54.019 54.840 0.142 0.000 0.818 375 L CB 2.090 44.230 42.059 0.134 0.000 1.306 375 L HN 0.860 nan 8.230 nan 0.000 0.430 376 M N 3.813 123.451 119.600 0.063 0.000 2.271 376 M HA 0.586 4.996 4.480 -0.117 0.000 0.285 376 M C -2.081 174.168 176.300 -0.085 0.000 1.059 376 M CA -0.258 54.994 55.300 -0.080 0.000 0.940 376 M CB 1.900 34.502 32.600 0.002 0.000 1.636 376 M HN 0.489 nan 8.290 nan 0.000 0.460 377 I N 5.919 126.409 120.570 -0.133 0.000 2.499 377 I HA 0.430 4.530 4.170 -0.117 0.000 0.288 377 I C -0.973 175.103 176.117 -0.068 0.000 1.048 377 I CA -0.700 60.556 61.300 -0.074 0.000 1.062 377 I CB 2.257 40.245 38.000 -0.021 0.000 1.238 377 I HN 0.702 nan 8.210 nan 0.000 0.426 378 I N 7.179 127.739 120.570 -0.017 0.000 2.312 378 I HA 0.366 4.466 4.170 -0.117 0.000 0.290 378 I C -0.218 175.869 176.117 -0.051 0.000 1.008 378 I CA -0.701 60.629 61.300 0.049 0.000 1.226 378 I CB 1.378 39.448 38.000 0.117 0.000 1.371 378 I HN 0.318 nan 8.210 nan 0.000 0.468 379 V N 5.289 125.165 119.914 -0.062 0.000 2.914 379 V HA 0.715 4.764 4.120 -0.117 0.000 0.314 379 V C -2.734 173.265 176.094 -0.159 0.000 1.084 379 V CA -2.387 59.761 62.300 -0.254 0.000 0.963 379 V CB 1.872 33.590 31.823 -0.175 0.000 1.025 379 V HN 0.435 nan 8.190 nan 0.000 0.432 380 P HA 0.190 nan 4.420 nan 0.000 0.275 380 P C 0.995 178.299 177.300 0.006 0.000 1.227 380 P CA 0.502 63.586 63.100 -0.026 0.000 0.781 380 P CB 1.397 33.068 31.700 -0.049 0.000 0.906 381 T N 0.035 114.638 114.554 0.081 0.000 2.622 381 T HA -0.198 4.081 4.350 -0.117 0.000 0.266 381 T C 0.284 175.007 174.700 0.038 0.000 1.047 381 T CA 1.458 63.598 62.100 0.067 0.000 1.159 381 T CB -1.163 67.761 68.868 0.093 0.000 0.863 381 T HN 0.352 nan 8.240 nan 0.000 0.422 382 D N 1.753 122.179 120.400 0.044 0.000 2.622 382 D HA 0.556 5.126 4.640 -0.117 0.000 0.262 382 D C -0.724 175.584 176.300 0.014 0.000 1.189 382 D CA -0.118 53.900 54.000 0.029 0.000 0.985 382 D CB 0.514 41.338 40.800 0.040 0.000 0.994 382 D HN 0.364 nan 8.370 nan 0.000 0.513 383 T N 0.327 114.873 114.554 -0.013 0.000 2.886 383 T HA 0.120 4.400 4.350 -0.117 0.000 0.341 383 T C -1.266 173.394 174.700 -0.067 0.000 1.839 383 T CA -0.906 61.172 62.100 -0.037 0.000 1.052 383 T CB 1.284 70.128 68.868 -0.041 0.000 1.715 383 T HN -0.002 nan 8.240 nan 0.000 0.504 384 Q N 2.074 121.830 119.800 -0.074 0.000 2.842 384 Q HA 0.505 4.774 4.340 -0.117 0.000 0.323 384 Q C -0.582 175.347 176.000 -0.118 0.000 1.111 384 Q CA -0.251 55.505 55.803 -0.079 0.000 1.047 384 Q CB 0.006 28.715 28.738 -0.049 0.000 1.280 384 Q HN 0.476 nan 8.270 nan 0.000 0.475 385 N N 1.319 119.902 118.700 -0.195 0.000 2.647 385 N HA 0.521 5.191 4.740 -0.117 0.000 0.266 385 N C -1.757 173.510 175.510 -0.404 0.000 1.373 385 N CA -0.618 52.276 53.050 -0.261 0.000 0.807 385 N CB 1.659 39.994 38.487 -0.254 0.000 1.513 385 N HN 0.500 nan 8.380 nan 0.000 0.505 386 I N 1.224 121.552 120.570 -0.403 0.000 2.533 386 I HA 0.363 4.462 4.170 -0.117 0.000 0.290 386 I C -0.367 175.526 176.117 -0.373 0.000 1.056 386 I CA -0.579 60.457 61.300 -0.440 0.000 1.057 386 I CB 1.030 38.824 38.000 -0.342 0.000 1.240 386 I HN 0.411 nan 8.210 nan 0.000 0.423 387 F N 6.552 126.332 119.950 -0.283 0.000 2.530 387 F HA 0.359 4.857 4.527 -0.048 0.000 0.292 387 F C 0.007 175.290 175.800 -0.862 0.000 1.109 387 F CA -0.014 57.679 58.000 -0.512 0.000 1.450 387 F CB -0.057 38.655 39.000 -0.480 0.000 1.114 387 F HN 0.202 nan 8.300 nan 0.000 0.560 388 F N -0.342 119.536 119.950 -0.120 0.000 2.615 388 F HA 0.465 4.907 4.527 -0.142 0.000 0.312 388 F C -0.389 175.239 175.800 -0.288 0.000 1.119 388 F CA -1.247 56.628 58.000 -0.208 0.000 0.979 388 F CB 1.864 40.762 39.000 -0.170 0.000 1.266 388 F HN -0.336 nan 8.300 nan 0.000 0.444 389 M N 3.220 122.665 119.600 -0.259 0.000 2.395 389 M HA 0.765 5.174 4.480 -0.117 0.000 0.307 389 M C -1.147 175.099 176.300 -0.090 0.000 1.091 389 M CA -0.096 55.032 55.300 -0.287 0.000 0.919 389 M CB 1.899 34.177 32.600 -0.537 0.000 1.662 389 M HN 0.565 nan 8.290 nan 0.000 0.440 390 S N 3.521 119.247 115.700 0.042 0.000 2.547 390 S HA 0.609 5.008 4.470 -0.117 0.000 0.270 390 S C -2.019 172.654 174.600 0.121 0.000 1.150 390 S CA -0.862 57.427 58.200 0.148 0.000 0.850 390 S CB 1.862 65.147 63.200 0.142 0.000 1.118 390 S HN 0.849 nan 8.310 nan 0.000 0.461 391 K N 2.632 123.119 120.400 0.144 0.000 2.443 391 K HA 0.698 4.948 4.320 -0.117 0.000 0.252 391 K C -1.814 174.726 176.600 -0.100 0.000 0.933 391 K CA -0.712 55.606 56.287 0.051 0.000 0.792 391 K CB 1.850 34.484 32.500 0.224 0.000 1.185 391 K HN 0.466 nan 8.250 nan 0.000 0.425 392 V N 4.582 124.272 119.914 -0.374 0.000 2.275 392 V HA 0.104 4.154 4.120 -0.117 0.000 0.272 392 V C 1.067 177.048 176.094 -0.187 0.000 1.028 392 V CA -0.363 61.659 62.300 -0.464 0.000 0.810 392 V CB 0.603 31.766 31.823 -1.100 0.000 1.043 392 V HN 1.070 nan 8.190 nan 0.000 0.453 393 T N 0.687 115.220 114.554 -0.036 0.000 3.009 393 T HA 0.077 4.356 4.350 -0.117 0.000 0.258 393 T C 0.738 175.526 174.700 0.146 0.000 1.063 393 T CA 0.531 62.695 62.100 0.107 0.000 1.139 393 T CB 0.027 68.951 68.868 0.094 0.000 0.890 393 T HN 0.494 nan 8.240 nan 0.000 0.471 394 N N 1.843 120.533 118.700 -0.017 0.000 2.571 394 N HA 0.347 5.016 4.740 -0.117 0.000 0.286 394 N C -2.423 172.960 175.510 -0.211 0.000 1.138 394 N CA -1.962 51.033 53.050 -0.090 0.000 0.859 394 N CB 2.092 40.581 38.487 0.004 0.000 1.414 394 N HN -0.163 nan 8.380 nan 0.000 0.529 395 P HA -0.079 nan 4.420 nan 0.000 0.223 395 P C 0.330 177.569 177.300 -0.102 0.000 1.151 395 P CA 0.841 63.765 63.100 -0.294 0.000 0.787 395 P CB 0.381 31.815 31.700 -0.444 0.000 0.788 396 K N -0.053 120.283 120.400 -0.107 0.000 2.476 396 K HA 0.110 4.360 4.320 -0.117 0.000 0.196 396 K C 1.198 177.786 176.600 -0.019 0.000 1.025 396 K CA -0.024 56.239 56.287 -0.040 0.000 1.138 396 K CB -0.011 32.467 32.500 -0.037 0.000 0.860 396 K HN 0.366 nan 8.250 nan 0.000 0.515 397 Q N 0.000 119.788 119.800 -0.020 0.000 2.315 397 Q HA 0.000 4.270 4.340 -0.117 0.000 0.214 397 Q CA 0.000 55.800 55.803 -0.004 0.000 1.022 397 Q CB 0.000 28.736 28.738 -0.003 0.000 1.108 397 Q HN 0.000 nan 8.270 nan 0.000 0.481