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 1k5h_1_C DATA FIRST_RESID 1 DATA SEQUENCE MKQLTILGST GSIGCSTLDV VRHNPEHFRV VALVAGKNVT RMVEQCLEFS DATA SEQUENCE PRYAVMDDEA SAKLLKTMLQ QQGSRTEVLS GQQAACDMAA LEDVDQVMAA DATA SEQUENCE IVGAAGLLPT LAAIRAGKTI LLANKESLVT CGRLFMDAVK QSKAQLLPVD DATA SEQUENCE SEHNAIFQSL PQPIQHNLGY ADLEQNGVVS ILLTGSGGPF RETPLRDLAT DATA SEQUENCE MTPDQACRHP NWSMGRKISV DSATMMNKGL EYIEARWLFN ASASQMEVLI DATA SEQUENCE HPQSVIHSMV RYQDGSVLAQ LGEPDMRTPI AHTMAWPNRV NSGVKPLDFC DATA SEQUENCE KLSALTFAAP DYDRYPCLKL AMEAFEQGQA ATTALNAANE ITVAAFLAQQ DATA SEQUENCE IRFTDIAALN LSVLEKMDMR EPQCVDDVLS VDANAREVAR KEVMRLAS 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.295 176.300 -0.009 0.000 1.140 1 M CA 0.000 55.277 55.300 -0.038 0.000 0.988 1 M CB 0.000 32.590 32.600 -0.016 0.000 1.302 2 K N 3.013 123.402 120.400 -0.019 0.000 2.130 2 K HA 0.692 5.012 4.320 -0.000 0.000 0.268 2 K C -0.711 175.989 176.600 0.167 0.000 0.983 2 K CA -0.649 55.699 56.287 0.101 0.000 0.893 2 K CB 1.533 34.155 32.500 0.204 0.000 1.066 2 K HN 0.641 nan 8.250 nan 0.000 0.450 3 Q N 2.562 122.444 119.800 0.136 0.000 2.312 3 Q HA 0.516 4.856 4.340 -0.000 0.000 0.263 3 Q C -0.971 175.096 176.000 0.111 0.000 0.995 3 Q CA -1.002 54.875 55.803 0.125 0.000 0.853 3 Q CB 1.449 30.241 28.738 0.090 0.000 1.300 3 Q HN 0.413 nan 8.270 nan 0.000 0.448 4 L N -1.675 119.605 121.223 0.095 0.000 2.393 4 L HA 0.784 5.124 4.340 -0.000 0.000 0.260 4 L C -0.575 176.305 176.870 0.017 0.000 1.002 4 L CA -0.720 54.148 54.840 0.046 0.000 0.818 4 L CB 2.202 44.273 42.059 0.020 0.000 1.369 4 L HN 0.263 nan 8.230 nan 0.000 0.412 5 T N 2.491 117.042 114.554 -0.005 0.000 2.794 5 T HA 0.671 5.021 4.350 -0.000 0.000 0.280 5 T C -0.255 174.420 174.700 -0.041 0.000 0.987 5 T CA -0.039 62.052 62.100 -0.016 0.000 0.993 5 T CB 0.875 69.729 68.868 -0.024 0.000 0.939 5 T HN 0.483 nan 8.240 nan 0.000 0.449 6 I N 4.430 124.972 120.570 -0.047 0.000 2.371 6 I HA 0.304 4.474 4.170 -0.000 0.000 0.282 6 I C -0.376 175.713 176.117 -0.046 0.000 1.031 6 I CA -0.640 60.622 61.300 -0.063 0.000 1.180 6 I CB 0.997 38.942 38.000 -0.091 0.000 1.336 6 I HN 0.368 nan 8.210 nan 0.000 0.467 7 L N 6.720 127.918 121.223 -0.042 0.000 2.342 7 L HA 0.432 4.772 4.340 -0.000 0.000 0.285 7 L C 0.902 177.756 176.870 -0.026 0.000 1.095 7 L CA -0.125 54.696 54.840 -0.031 0.000 0.843 7 L CB 0.339 42.379 42.059 -0.031 0.000 1.201 7 L HN 0.946 nan 8.230 nan 0.000 0.445 8 G N 1.790 110.578 108.800 -0.020 0.000 2.742 8 G HA2 -0.230 3.730 3.960 -0.000 0.000 0.257 8 G HA3 -0.230 3.730 3.960 -0.000 0.000 0.257 8 G C 0.590 175.476 174.900 -0.023 0.000 1.143 8 G CA 0.145 45.236 45.100 -0.015 0.000 1.064 8 G HN 0.747 nan 8.290 nan 0.000 0.529 9 S N -1.168 114.518 115.700 -0.024 0.000 2.528 9 S HA 0.030 4.500 4.470 -0.000 0.000 0.219 9 S C 2.203 176.792 174.600 -0.018 0.000 0.985 9 S CA 1.650 59.829 58.200 -0.035 0.000 0.914 9 S CB -0.044 63.130 63.200 -0.044 0.000 0.776 9 S HN 1.510 nan 8.310 nan 0.000 0.526 10 T N -1.599 112.954 114.554 -0.002 0.000 3.081 10 T HA 0.360 4.710 4.350 -0.000 0.000 0.255 10 T C 1.147 175.853 174.700 0.009 0.000 1.113 10 T CA 0.257 62.363 62.100 0.010 0.000 1.082 10 T CB -0.393 68.485 68.868 0.017 0.000 0.939 10 T HN 0.412 nan 8.240 nan 0.000 0.506 11 G N 1.376 110.176 108.800 0.001 0.000 2.553 11 G HA2 0.356 4.316 3.960 -0.000 0.000 0.278 11 G HA3 0.356 4.316 3.960 -0.000 0.000 0.278 11 G C 1.194 176.092 174.900 -0.004 0.000 1.349 11 G CA 0.065 45.166 45.100 0.002 0.000 1.037 11 G HN 0.352 nan 8.290 nan 0.000 0.508 12 S N -1.181 114.515 115.700 -0.007 0.000 2.406 12 S HA -0.024 4.446 4.470 -0.000 0.000 0.228 12 S C 2.224 176.808 174.600 -0.026 0.000 1.020 12 S CA 0.767 58.960 58.200 -0.012 0.000 0.965 12 S CB -0.258 62.934 63.200 -0.013 0.000 0.798 12 S HN 0.416 nan 8.310 nan 0.000 0.488 13 I N 1.978 122.529 120.570 -0.031 0.000 2.439 13 I HA 0.016 4.186 4.170 -0.000 0.000 0.251 13 I C 2.753 178.836 176.117 -0.057 0.000 1.139 13 I CA 0.977 62.250 61.300 -0.045 0.000 1.438 13 I CB -0.718 37.256 38.000 -0.045 0.000 1.085 13 I HN 0.492 nan 8.210 nan 0.000 0.427 14 G N -0.063 108.707 108.800 -0.050 0.000 2.394 14 G HA2 -0.182 3.778 3.960 -0.000 0.000 0.215 14 G HA3 -0.182 3.778 3.960 -0.000 0.000 0.215 14 G C 1.704 176.562 174.900 -0.071 0.000 1.165 14 G CA 0.624 45.684 45.100 -0.066 0.000 0.784 14 G HN 0.360 nan 8.290 nan 0.000 0.535 15 C N 0.730 120.007 119.300 -0.038 0.000 2.432 15 C HA -0.022 4.438 4.460 -0.000 0.000 0.277 15 C C 3.385 178.361 174.990 -0.024 0.000 1.249 15 C CA 1.354 60.362 59.018 -0.016 0.000 1.725 15 C CB -0.867 26.879 27.740 0.009 0.000 2.028 15 C HN 0.399 nan 8.230 nan 0.000 0.477 16 S N 0.295 115.974 115.700 -0.035 0.000 2.370 16 S HA -0.184 4.285 4.470 -0.000 0.000 0.226 16 S C 1.877 176.434 174.600 -0.072 0.000 1.033 16 S CA 2.056 60.229 58.200 -0.045 0.000 1.011 16 S CB -0.552 62.617 63.200 -0.052 0.000 0.852 16 S HN 0.722 nan 8.310 nan 0.000 0.457 17 T N 2.846 117.341 114.554 -0.099 0.000 2.674 17 T HA -0.010 4.340 4.350 -0.000 0.000 0.265 17 T C 1.750 176.353 174.700 -0.162 0.000 1.039 17 T CA 1.086 63.098 62.100 -0.146 0.000 1.150 17 T CB -0.501 68.270 68.868 -0.161 0.000 0.864 17 T HN 0.263 nan 8.240 nan 0.000 0.427 18 L N 0.910 122.024 121.223 -0.180 0.000 2.127 18 L HA -0.149 4.191 4.340 -0.000 0.000 0.211 18 L C 2.454 179.333 176.870 0.015 0.000 1.089 18 L CA 1.257 55.938 54.840 -0.265 0.000 0.757 18 L CB -0.520 41.313 42.059 -0.378 0.000 0.899 18 L HN 0.245 nan 8.230 nan 0.000 0.434 19 D N -0.557 119.878 120.400 0.059 0.000 2.264 19 D HA -0.122 4.518 4.640 -0.000 0.000 0.208 19 D C 1.991 178.387 176.300 0.160 0.000 0.966 19 D CA 0.656 54.751 54.000 0.159 0.000 0.864 19 D CB 0.298 41.144 40.800 0.076 0.000 0.933 19 D HN 0.065 nan 8.370 nan 0.000 0.499 20 V N -0.529 119.402 119.914 0.029 0.000 2.488 20 V HA -0.112 4.008 4.120 -0.000 0.000 0.246 20 V C 2.511 178.707 176.094 0.169 0.000 1.046 20 V CA 0.790 63.105 62.300 0.026 0.000 1.053 20 V CB -0.063 31.689 31.823 -0.119 0.000 0.679 20 V HN 0.100 nan 8.190 nan 0.000 0.458 21 V N 0.419 120.406 119.914 0.122 0.000 2.358 21 V HA -0.220 3.900 4.120 -0.000 0.000 0.246 21 V C 2.514 178.845 176.094 0.396 0.000 1.047 21 V CA 2.262 64.721 62.300 0.266 0.000 1.035 21 V CB -0.769 31.119 31.823 0.109 0.000 0.658 21 V HN 0.491 nan 8.190 nan 0.000 0.452 22 R N -0.996 119.771 120.500 0.445 0.000 2.285 22 R HA -0.147 4.193 4.340 -0.000 0.000 0.213 22 R C 1.907 178.355 176.300 0.246 0.000 1.068 22 R CA 1.265 57.591 56.100 0.377 0.000 1.004 22 R CB -0.126 30.406 30.300 0.387 0.000 0.873 22 R HN 0.608 nan 8.270 nan 0.000 0.467 23 H N -0.987 118.193 119.070 0.184 0.000 2.575 23 H HA 0.276 4.832 4.556 -0.000 0.000 0.267 23 H C -0.387 175.050 175.328 0.180 0.000 0.966 23 H CA 0.384 56.524 56.048 0.152 0.000 1.165 23 H CB 0.656 30.500 29.762 0.136 0.000 1.433 23 H HN 0.144 nan 8.280 nan 0.000 0.544 24 N N 0.526 119.430 118.700 0.339 0.000 2.673 24 N HA 0.049 4.789 4.740 -0.000 0.000 0.265 24 N C -2.431 173.227 175.510 0.246 0.000 1.709 24 N CA -0.611 52.622 53.050 0.305 0.000 0.792 24 N CB 1.627 40.428 38.487 0.524 0.000 1.286 24 N HN 0.200 nan 8.380 nan 0.000 0.506 25 P HA -0.095 nan 4.420 nan 0.000 0.228 25 P C 0.460 177.785 177.300 0.041 0.000 1.151 25 P CA 1.190 64.369 63.100 0.131 0.000 0.770 25 P CB 0.475 32.224 31.700 0.083 0.000 0.786 26 E N -1.840 118.320 120.200 -0.068 0.000 2.474 26 E HA -0.021 4.329 4.350 -0.000 0.000 0.195 26 E C 1.402 177.837 176.600 -0.274 0.000 1.039 26 E CA 0.108 56.403 56.400 -0.174 0.000 0.881 26 E CB -0.060 29.493 29.700 -0.246 0.000 0.970 26 E HN 0.437 nan 8.360 nan 0.000 0.486 27 H N -1.135 117.804 119.070 -0.220 0.000 2.681 27 H HA 0.208 4.764 4.556 -0.000 0.000 0.268 27 H C -0.186 174.572 175.328 -0.950 0.000 0.967 27 H CA 0.488 56.157 56.048 -0.631 0.000 1.233 27 H CB 0.640 29.872 29.762 -0.883 0.000 1.445 27 H HN -0.019 nan 8.280 nan 0.000 0.494 28 F N 0.191 120.245 119.950 0.175 0.000 2.578 28 F HA 0.509 5.036 4.527 0.000 0.000 0.311 28 F C 0.082 175.946 175.800 0.105 0.000 1.094 28 F CA -1.078 56.993 58.000 0.119 0.000 0.923 28 F CB 2.025 41.086 39.000 0.101 0.000 1.230 28 F HN -0.282 nan 8.300 nan 0.000 0.450 29 R N 1.068 121.726 120.500 0.263 0.000 2.621 29 R HA 0.801 5.141 4.340 -0.000 0.000 0.292 29 R C -2.066 174.330 176.300 0.160 0.000 0.969 29 R CA -0.629 55.584 56.100 0.189 0.000 0.887 29 R CB 1.859 32.236 30.300 0.128 0.000 1.180 29 R HN 0.514 nan 8.270 nan 0.000 0.450 30 V N 5.530 125.529 119.914 0.142 0.000 2.406 30 V HA 0.186 4.306 4.120 -0.000 0.000 0.272 30 V C 0.607 176.759 176.094 0.098 0.000 1.043 30 V CA -0.364 61.984 62.300 0.080 0.000 0.915 30 V CB 1.384 33.215 31.823 0.013 0.000 0.988 30 V HN 0.750 nan 8.190 nan 0.000 0.466 31 V N 3.560 123.530 119.914 0.092 0.000 2.949 31 V HA 0.418 4.538 4.120 -0.000 0.000 0.245 31 V C 0.827 177.021 176.094 0.168 0.000 1.086 31 V CA 1.201 63.577 62.300 0.126 0.000 1.097 31 V CB 0.549 32.446 31.823 0.123 0.000 0.762 31 V HN 0.899 nan 8.190 nan 0.000 0.470 32 A N 0.059 122.946 122.820 0.111 0.000 2.455 32 A HA 0.780 5.100 4.320 -0.000 0.000 0.300 32 A C -1.398 176.216 177.584 0.050 0.000 1.040 32 A CA -0.329 51.777 52.037 0.115 0.000 0.697 32 A CB 1.506 20.547 19.000 0.068 0.000 1.265 32 A HN 0.189 nan 8.150 nan 0.000 0.407 33 L N 2.631 123.889 121.223 0.057 0.000 2.343 33 L HA 0.590 4.930 4.340 -0.000 0.000 0.278 33 L C -0.998 175.887 176.870 0.025 0.000 0.996 33 L CA -0.823 54.030 54.840 0.021 0.000 0.831 33 L CB 1.868 43.944 42.059 0.027 0.000 1.232 33 L HN 0.489 nan 8.230 nan 0.000 0.413 34 V N 2.571 122.487 119.914 0.004 0.000 2.555 34 V HA 0.922 5.042 4.120 -0.000 0.000 0.302 34 V C 0.043 176.138 176.094 0.002 0.000 1.038 34 V CA -0.315 61.987 62.300 0.004 0.000 0.887 34 V CB 1.595 33.413 31.823 -0.008 0.000 0.991 34 V HN 0.905 nan 8.190 nan 0.000 0.434 35 A N 2.908 125.733 122.820 0.008 0.000 2.534 35 A HA 0.946 5.266 4.320 -0.000 0.000 0.300 35 A C 0.489 178.079 177.584 0.011 0.000 1.223 35 A CA 0.101 52.143 52.037 0.008 0.000 0.666 35 A CB 0.918 19.925 19.000 0.012 0.000 1.316 35 A HN 0.935 nan 8.150 nan 0.000 0.468 36 G N -0.501 108.307 108.800 0.013 0.000 2.722 36 G HA2 0.322 4.282 3.960 -0.000 0.000 0.201 36 G HA3 0.322 4.282 3.960 -0.000 0.000 0.201 36 G C 0.639 175.549 174.900 0.016 0.000 1.926 36 G CA 0.655 45.764 45.100 0.014 0.000 0.872 36 G HN 0.624 nan 8.290 nan 0.000 0.581 37 K N 0.081 120.492 120.400 0.017 0.000 2.391 37 K HA 0.134 4.454 4.320 -0.000 0.000 0.197 37 K C 0.588 177.199 176.600 0.019 0.000 1.087 37 K CA -0.413 55.885 56.287 0.018 0.000 1.012 37 K CB 0.355 32.865 32.500 0.016 0.000 0.925 37 K HN 0.158 nan 8.250 nan 0.000 0.547 38 N N 2.324 121.037 118.700 0.021 0.000 2.380 38 N HA -0.062 4.678 4.740 -0.000 0.000 0.292 38 N C 0.667 176.192 175.510 0.024 0.000 1.302 38 N CA 0.220 53.283 53.050 0.023 0.000 1.007 38 N CB 0.598 39.100 38.487 0.025 0.000 1.408 38 N HN -0.113 nan 8.380 nan 0.000 0.487 39 V N 2.891 122.819 119.914 0.023 0.000 2.591 39 V HA -0.131 3.989 4.120 -0.000 0.000 0.249 39 V C 2.156 178.266 176.094 0.026 0.000 1.053 39 V CA 1.381 63.696 62.300 0.024 0.000 1.068 39 V CB -0.549 31.286 31.823 0.021 0.000 0.689 39 V HN 0.564 nan 8.190 nan 0.000 0.462 40 T N 0.202 114.771 114.554 0.025 0.000 2.674 40 T HA -0.223 4.127 4.350 -0.000 0.000 0.265 40 T C 2.095 176.815 174.700 0.033 0.000 1.039 40 T CA 1.953 64.069 62.100 0.026 0.000 1.150 40 T CB -0.218 68.664 68.868 0.024 0.000 0.864 40 T HN 0.304 nan 8.240 nan 0.000 0.427 41 R N 1.063 121.585 120.500 0.036 0.000 2.080 41 R HA -0.044 4.296 4.340 -0.000 0.000 0.236 41 R C 2.336 178.667 176.300 0.052 0.000 1.137 41 R CA 1.684 57.810 56.100 0.044 0.000 0.943 41 R CB -0.911 29.413 30.300 0.040 0.000 0.846 41 R HN 0.268 nan 8.270 nan 0.000 0.431 42 M N -0.143 119.484 119.600 0.045 0.000 2.108 42 M HA -0.168 4.312 4.480 -0.000 0.000 0.257 42 M C 1.803 178.138 176.300 0.058 0.000 1.071 42 M CA 1.760 57.089 55.300 0.049 0.000 1.093 42 M CB -0.469 32.155 32.600 0.040 0.000 1.345 42 M HN 0.100 nan 8.290 nan 0.000 0.403 43 V N 0.246 120.188 119.914 0.048 0.000 2.255 43 V HA -0.309 3.811 4.120 -0.000 0.000 0.247 43 V C 2.189 178.316 176.094 0.055 0.000 1.051 43 V CA 2.350 64.677 62.300 0.045 0.000 1.018 43 V CB -0.995 30.847 31.823 0.032 0.000 0.641 43 V HN 0.539 nan 8.190 nan 0.000 0.445 44 E N -0.045 120.189 120.200 0.058 0.000 2.048 44 E HA -0.341 4.009 4.350 -0.000 0.000 0.202 44 E C 2.320 178.983 176.600 0.106 0.000 1.021 44 E CA 2.029 58.468 56.400 0.065 0.000 0.825 44 E CB -0.275 29.466 29.700 0.068 0.000 0.756 44 E HN 0.693 nan 8.360 nan 0.000 0.454 45 Q N 0.007 119.901 119.800 0.156 0.000 2.050 45 Q HA -0.173 4.167 4.340 -0.000 0.000 0.202 45 Q C 2.510 178.689 176.000 0.298 0.000 0.980 45 Q CA 1.568 57.545 55.803 0.290 0.000 0.840 45 Q CB -0.304 28.552 28.738 0.197 0.000 0.898 45 Q HN 0.355 nan 8.270 nan 0.000 0.424 46 C N 0.750 120.149 119.300 0.164 0.000 2.413 46 C HA -0.145 4.315 4.460 -0.000 0.000 0.277 46 C C 2.581 177.632 174.990 0.102 0.000 1.228 46 C CA 0.641 59.737 59.018 0.130 0.000 1.731 46 C CB -1.086 26.700 27.740 0.078 0.000 2.042 46 C HN 0.490 nan 8.230 nan 0.000 0.468 47 L N 0.476 121.736 121.223 0.062 0.000 2.127 47 L HA -0.195 4.145 4.340 -0.000 0.000 0.211 47 L C 2.600 179.452 176.870 -0.031 0.000 1.089 47 L CA 1.837 56.687 54.840 0.016 0.000 0.757 47 L CB -0.772 41.291 42.059 0.006 0.000 0.899 47 L HN 0.526 nan 8.230 nan 0.000 0.434 48 E N 0.168 120.331 120.200 -0.061 0.000 2.060 48 E HA -0.130 4.220 4.350 -0.000 0.000 0.189 48 E C 1.697 178.016 176.600 -0.470 0.000 0.974 48 E CA 0.968 57.176 56.400 -0.319 0.000 0.808 48 E CB 0.102 29.500 29.700 -0.503 0.000 0.768 48 E HN 0.444 nan 8.360 nan 0.000 0.453 49 F N 0.439 120.406 119.950 0.028 0.000 2.695 49 F HA 0.292 4.819 4.527 -0.000 0.000 0.303 49 F C 0.360 176.177 175.800 0.028 0.000 1.091 49 F CA -0.055 57.966 58.000 0.034 0.000 1.300 49 F CB 0.545 39.572 39.000 0.045 0.000 1.071 49 F HN -0.248 nan 8.300 nan 0.000 0.578 50 S N 1.463 117.251 115.700 0.146 0.000 3.484 50 S HA -0.136 4.334 4.470 -0.000 0.000 0.384 50 S C -2.319 172.339 174.600 0.097 0.000 0.932 50 S CA -0.218 58.034 58.200 0.086 0.000 1.293 50 S CB -1.789 61.438 63.200 0.044 0.000 0.919 50 S HN 0.212 nan 8.310 nan 0.000 0.540 51 P HA 0.228 nan 4.420 nan 0.000 0.276 51 P C 0.856 178.174 177.300 0.031 0.000 1.244 51 P CA -0.703 62.453 63.100 0.093 0.000 0.801 51 P CB 0.838 32.602 31.700 0.106 0.000 1.006 52 R N 0.556 121.068 120.500 0.020 0.000 2.090 52 R HA -0.048 4.292 4.340 -0.000 0.000 0.228 52 R C 0.125 176.195 176.300 -0.383 0.000 1.110 52 R CA 1.421 57.421 56.100 -0.167 0.000 0.973 52 R CB -0.028 30.214 30.300 -0.098 0.000 0.869 52 R HN 0.507 nan 8.270 nan 0.000 0.440 53 Y N -1.912 118.403 120.300 0.025 0.000 2.698 53 Y HA 0.665 5.215 4.550 -0.000 0.000 0.332 53 Y C -0.646 175.266 175.900 0.020 0.000 1.119 53 Y CA -1.062 57.050 58.100 0.019 0.000 1.109 53 Y CB 2.039 40.507 38.460 0.013 0.000 1.308 53 Y HN -0.042 nan 8.280 nan 0.000 0.499 54 A N 0.601 123.546 122.820 0.207 0.000 2.512 54 A HA 0.694 5.014 4.320 -0.000 0.000 0.294 54 A C -2.209 175.431 177.584 0.094 0.000 1.054 54 A CA -0.536 51.570 52.037 0.114 0.000 0.756 54 A CB 0.691 19.739 19.000 0.080 0.000 1.293 54 A HN 0.431 nan 8.150 nan 0.000 0.395 55 V N 3.750 123.701 119.914 0.062 0.000 2.604 55 V HA 0.705 4.825 4.120 -0.000 0.000 0.305 55 V C -0.280 175.831 176.094 0.028 0.000 1.043 55 V CA -0.650 61.674 62.300 0.041 0.000 0.888 55 V CB 1.804 33.640 31.823 0.021 0.000 0.995 55 V HN 0.930 nan 8.190 nan 0.000 0.429 56 M N 1.769 121.384 119.600 0.025 0.000 2.777 56 M HA 0.425 4.904 4.480 -0.000 0.000 0.307 56 M C 1.004 177.314 176.300 0.015 0.000 1.228 56 M CA -0.738 54.575 55.300 0.021 0.000 0.871 56 M CB 1.129 33.743 32.600 0.022 0.000 1.721 56 M HN 0.755 nan 8.290 nan 0.000 0.487 57 D N 0.864 121.272 120.400 0.014 0.000 2.117 57 D HA -0.121 4.519 4.640 -0.000 0.000 0.197 57 D C -0.349 175.957 176.300 0.011 0.000 0.987 57 D CA 1.570 55.577 54.000 0.011 0.000 0.829 57 D CB 0.457 41.264 40.800 0.012 0.000 0.961 57 D HN 0.649 nan 8.370 nan 0.000 0.460 58 D N -1.447 118.960 120.400 0.012 0.000 2.602 58 D HA 0.005 4.645 4.640 -0.000 0.000 0.236 58 D C 0.601 176.909 176.300 0.013 0.000 1.209 58 D CA -0.506 53.501 54.000 0.012 0.000 0.831 58 D CB 0.846 41.652 40.800 0.010 0.000 1.478 58 D HN 0.238 nan 8.370 nan 0.000 0.438 59 E N 0.245 120.452 120.200 0.013 0.000 2.268 59 E HA -0.137 4.213 4.350 -0.000 0.000 0.195 59 E C 1.686 178.293 176.600 0.013 0.000 0.995 59 E CA 0.977 57.385 56.400 0.014 0.000 0.836 59 E CB -0.285 29.423 29.700 0.013 0.000 0.763 59 E HN 0.493 nan 8.360 nan 0.000 0.491 60 A N 1.716 124.543 122.820 0.011 0.000 1.978 60 A HA -0.143 4.177 4.320 -0.000 0.000 0.220 60 A C 2.350 179.941 177.584 0.012 0.000 1.170 60 A CA 1.814 53.857 52.037 0.010 0.000 0.636 60 A CB -0.368 18.637 19.000 0.009 0.000 0.810 60 A HN 0.275 nan 8.150 nan 0.000 0.448 61 S N -0.510 115.198 115.700 0.013 0.000 2.439 61 S HA 0.244 4.714 4.470 -0.000 0.000 0.224 61 S C 2.185 176.796 174.600 0.017 0.000 1.029 61 S CA 0.636 58.845 58.200 0.015 0.000 0.946 61 S CB -0.169 63.040 63.200 0.016 0.000 0.797 61 S HN 0.749 nan 8.310 nan 0.000 0.504 62 A N 2.042 124.873 122.820 0.018 0.000 1.929 62 A HA 0.015 4.335 4.320 -0.000 0.000 0.216 62 A C 2.019 179.615 177.584 0.020 0.000 1.176 62 A CA 1.332 53.382 52.037 0.022 0.000 0.628 62 A CB -0.381 18.633 19.000 0.023 0.000 0.816 62 A HN 0.397 nan 8.150 nan 0.000 0.444 63 K N -0.372 120.038 120.400 0.017 0.000 2.002 63 K HA -0.043 4.277 4.320 -0.000 0.000 0.209 63 K C 1.970 178.578 176.600 0.014 0.000 1.048 63 K CA 1.337 57.633 56.287 0.015 0.000 0.930 63 K CB -0.318 32.189 32.500 0.012 0.000 0.714 63 K HN 0.444 nan 8.250 nan 0.000 0.438 64 L N 1.357 122.588 121.223 0.013 0.000 2.043 64 L HA -0.217 4.123 4.340 -0.000 0.000 0.212 64 L C 2.378 179.257 176.870 0.015 0.000 1.075 64 L CA 0.992 55.839 54.840 0.013 0.000 0.752 64 L CB -0.308 41.759 42.059 0.013 0.000 0.891 64 L HN 0.372 nan 8.230 nan 0.000 0.432 65 L N 0.285 121.518 121.223 0.018 0.000 2.017 65 L HA -0.286 4.054 4.340 -0.000 0.000 0.208 65 L C 2.431 179.313 176.870 0.019 0.000 1.073 65 L CA 2.069 56.922 54.840 0.021 0.000 0.745 65 L CB -0.866 41.208 42.059 0.025 0.000 0.894 65 L HN 0.369 nan 8.230 nan 0.000 0.432 66 K N -1.096 119.315 120.400 0.019 0.000 2.147 66 K HA -0.146 4.174 4.320 -0.000 0.000 0.205 66 K C 1.823 178.430 176.600 0.012 0.000 1.049 66 K CA 1.745 58.041 56.287 0.016 0.000 0.936 66 K CB 0.110 32.619 32.500 0.016 0.000 0.722 66 K HN 0.373 nan 8.250 nan 0.000 0.446 67 T N 1.180 115.741 114.554 0.011 0.000 2.737 67 T HA -0.102 4.248 4.350 -0.000 0.000 0.265 67 T C 1.797 176.502 174.700 0.009 0.000 1.038 67 T CA 1.435 63.540 62.100 0.009 0.000 1.144 67 T CB -0.063 68.811 68.868 0.009 0.000 0.866 67 T HN 0.224 nan 8.240 nan 0.000 0.434 68 M N 0.591 120.197 119.600 0.011 0.000 2.159 68 M HA 0.026 4.506 4.480 -0.000 0.000 0.263 68 M C 2.200 178.507 176.300 0.011 0.000 1.063 68 M CA 1.416 56.723 55.300 0.011 0.000 1.110 68 M CB -0.568 32.041 32.600 0.013 0.000 1.374 68 M HN 0.189 nan 8.290 nan 0.000 0.411 69 L N -0.421 120.809 121.223 0.012 0.000 2.156 69 L HA -0.193 4.147 4.340 -0.000 0.000 0.208 69 L C 2.577 179.451 176.870 0.006 0.000 1.095 69 L CA 0.987 55.834 54.840 0.011 0.000 0.770 69 L CB -0.656 41.411 42.059 0.014 0.000 0.914 69 L HN 0.311 nan 8.230 nan 0.000 0.439 70 Q N 1.256 121.060 119.800 0.005 0.000 2.002 70 Q HA -0.269 4.071 4.340 -0.000 0.000 0.204 70 Q C 2.161 178.162 176.000 0.001 0.000 0.988 70 Q CA 2.198 58.002 55.803 0.002 0.000 0.843 70 Q CB -0.294 28.446 28.738 0.003 0.000 0.908 70 Q HN 0.617 nan 8.270 nan 0.000 0.420 71 Q N -1.135 118.666 119.800 0.002 0.000 2.500 71 Q HA -0.137 4.203 4.340 -0.000 0.000 0.213 71 Q C 1.220 177.220 176.000 0.001 0.000 0.974 71 Q CA 0.939 56.743 55.803 0.001 0.000 0.918 71 Q CB 0.039 28.778 28.738 0.002 0.000 0.980 71 Q HN 0.342 nan 8.270 nan 0.000 0.505 72 Q N 0.075 119.876 119.800 0.001 0.000 2.408 72 Q HA 0.124 4.464 4.340 -0.000 0.000 0.205 72 Q C 0.903 176.901 176.000 -0.002 0.000 0.919 72 Q CA 0.917 56.721 55.803 0.000 0.000 0.932 72 Q CB 1.040 29.780 28.738 0.003 0.000 1.058 72 Q HN 0.660 nan 8.270 nan 0.000 0.517 73 G N 1.469 110.267 108.800 -0.003 0.000 2.142 73 G HA2 -0.232 3.728 3.960 -0.000 0.000 0.225 73 G HA3 -0.232 3.728 3.960 -0.000 0.000 0.225 73 G C 0.042 174.938 174.900 -0.006 0.000 1.015 73 G CA 0.522 45.619 45.100 -0.005 0.000 0.716 73 G HN 0.261 nan 8.290 nan 0.000 0.508 74 S N -0.517 115.180 115.700 -0.004 0.000 2.489 74 S HA 0.545 5.015 4.470 -0.000 0.000 0.277 74 S C 1.270 175.862 174.600 -0.013 0.000 1.230 74 S CA -0.472 57.725 58.200 -0.005 0.000 1.053 74 S CB 0.425 63.627 63.200 0.003 0.000 0.955 74 S HN 0.399 nan 8.310 nan 0.000 0.488 75 R N 3.282 123.770 120.500 -0.020 0.000 2.978 75 R HA 0.165 4.505 4.340 -0.000 0.000 0.298 75 R C -0.343 175.922 176.300 -0.058 0.000 1.296 75 R CA -0.098 55.981 56.100 -0.035 0.000 1.181 75 R CB 0.163 30.443 30.300 -0.034 0.000 1.348 75 R HN 0.433 nan 8.270 nan 0.000 0.585 76 T N 0.529 115.054 114.554 -0.048 0.000 2.795 76 T HA 0.146 4.496 4.350 -0.000 0.000 0.282 76 T C 0.008 174.666 174.700 -0.072 0.000 0.980 76 T CA -0.561 61.497 62.100 -0.070 0.000 1.012 76 T CB 2.008 70.864 68.868 -0.020 0.000 0.936 76 T HN 0.113 nan 8.240 nan 0.000 0.457 77 E N 1.802 121.917 120.200 -0.142 0.000 2.421 77 E HA 0.456 4.806 4.350 -0.000 0.000 0.253 77 E C -0.951 175.668 176.600 0.032 0.000 1.277 77 E CA -0.315 56.041 56.400 -0.072 0.000 0.968 77 E CB 0.521 30.137 29.700 -0.140 0.000 1.040 77 E HN 0.330 nan 8.360 nan 0.000 0.512 78 V N 1.949 121.908 119.914 0.075 0.000 2.777 78 V HA 0.415 4.535 4.120 -0.000 0.000 0.306 78 V C -0.556 175.592 176.094 0.090 0.000 1.112 78 V CA -0.623 61.727 62.300 0.083 0.000 0.917 78 V CB 1.403 33.255 31.823 0.048 0.000 1.018 78 V HN 0.565 nan 8.190 nan 0.000 0.426 79 L N 2.502 123.776 121.223 0.085 0.000 2.170 79 L HA 0.994 5.334 4.340 -0.000 0.000 0.247 79 L C -0.300 176.592 176.870 0.037 0.000 1.078 79 L CA -0.555 54.321 54.840 0.059 0.000 0.936 79 L CB 2.516 44.608 42.059 0.056 0.000 1.528 79 L HN 0.855 nan 8.230 nan 0.000 0.455 80 S N -0.998 114.715 115.700 0.022 0.000 2.558 80 S HA 0.775 5.245 4.470 -0.000 0.000 0.277 80 S C -0.675 173.929 174.600 0.007 0.000 1.143 80 S CA -0.234 57.975 58.200 0.015 0.000 0.865 80 S CB 1.378 64.588 63.200 0.017 0.000 1.102 80 S HN 1.671 nan 8.310 nan 0.000 0.454 81 G N 1.793 110.596 108.800 0.004 0.000 2.663 81 G HA2 0.016 3.976 3.960 -0.000 0.000 0.686 81 G HA3 0.016 3.976 3.960 -0.000 0.000 0.686 81 G C 0.183 175.079 174.900 -0.006 0.000 1.246 81 G CA -0.010 45.090 45.100 0.000 0.000 0.795 81 G HN 0.727 nan 8.290 nan 0.000 0.627 82 Q N 0.056 119.853 119.800 -0.006 0.000 2.029 82 Q HA -0.258 4.082 4.340 -0.000 0.000 0.209 82 Q C 2.648 178.637 176.000 -0.018 0.000 0.999 82 Q CA 2.608 58.405 55.803 -0.009 0.000 0.857 82 Q CB -0.426 28.308 28.738 -0.006 0.000 0.926 82 Q HN 0.845 nan 8.270 nan 0.000 0.415 83 Q N -0.334 119.455 119.800 -0.017 0.000 2.173 83 Q HA -0.202 4.138 4.340 -0.000 0.000 0.208 83 Q C 1.821 177.799 176.000 -0.036 0.000 0.989 83 Q CA 1.926 57.715 55.803 -0.024 0.000 0.872 83 Q CB -0.121 28.605 28.738 -0.019 0.000 0.909 83 Q HN 0.414 nan 8.270 nan 0.000 0.420 84 A N -0.042 122.759 122.820 -0.033 0.000 1.968 84 A HA 0.057 4.377 4.320 -0.000 0.000 0.217 84 A C 2.191 179.736 177.584 -0.064 0.000 1.169 84 A CA 1.180 53.187 52.037 -0.049 0.000 0.638 84 A CB -0.692 18.291 19.000 -0.030 0.000 0.812 84 A HN 0.533 nan 8.150 nan 0.000 0.446 85 A N -0.855 121.938 122.820 -0.044 0.000 1.933 85 A HA -0.162 4.158 4.320 -0.000 0.000 0.218 85 A C 2.197 179.745 177.584 -0.059 0.000 1.175 85 A CA 1.679 53.688 52.037 -0.045 0.000 0.628 85 A CB -1.156 17.827 19.000 -0.028 0.000 0.814 85 A HN 0.591 nan 8.150 nan 0.000 0.444 86 C N -0.532 118.734 119.300 -0.057 0.000 2.446 86 C HA -0.028 4.432 4.460 -0.000 0.000 0.279 86 C C 2.216 177.158 174.990 -0.080 0.000 1.366 86 C CA 0.732 59.712 59.018 -0.064 0.000 1.763 86 C CB -1.104 26.604 27.740 -0.054 0.000 1.929 86 C HN 0.578 nan 8.230 nan 0.000 0.509 87 D N 0.996 121.340 120.400 -0.093 0.000 2.117 87 D HA -0.092 4.548 4.640 -0.000 0.000 0.197 87 D C 2.184 178.389 176.300 -0.158 0.000 0.987 87 D CA 1.202 55.128 54.000 -0.124 0.000 0.829 87 D CB -0.270 40.440 40.800 -0.150 0.000 0.961 87 D HN 0.324 nan 8.370 nan 0.000 0.460 88 M N 0.099 119.601 119.600 -0.163 0.000 2.319 88 M HA 0.072 4.552 4.480 -0.000 0.000 0.265 88 M C 2.097 178.338 176.300 -0.098 0.000 1.068 88 M CA 0.569 55.773 55.300 -0.160 0.000 1.118 88 M CB -0.885 31.637 32.600 -0.130 0.000 1.395 88 M HN -0.055 nan 8.290 nan 0.000 0.435 89 A N -0.192 122.578 122.820 -0.085 0.000 2.119 89 A HA 0.315 4.635 4.320 -0.000 0.000 0.216 89 A C 1.999 179.541 177.584 -0.070 0.000 1.152 89 A CA 1.344 53.338 52.037 -0.072 0.000 0.708 89 A CB -0.385 18.571 19.000 -0.074 0.000 0.805 89 A HN 0.448 nan 8.150 nan 0.000 0.460 90 A N -0.929 121.847 122.820 -0.074 0.000 2.508 90 A HA 0.506 4.826 4.320 -0.000 0.000 0.257 90 A C 0.509 178.060 177.584 -0.055 0.000 1.226 90 A CA -0.429 51.571 52.037 -0.063 0.000 0.947 90 A CB -0.177 18.785 19.000 -0.063 0.000 1.079 90 A HN 0.330 nan 8.150 nan 0.000 0.531 91 L N 1.132 122.317 121.223 -0.063 0.000 2.640 91 L HA -0.111 4.229 4.340 -0.000 0.000 0.280 91 L C 1.883 178.743 176.870 -0.018 0.000 1.229 91 L CA 0.205 55.016 54.840 -0.050 0.000 0.919 91 L CB 0.561 42.592 42.059 -0.047 0.000 1.168 91 L HN 0.673 nan 8.230 nan 0.000 0.496 92 E N 2.408 122.602 120.200 -0.009 0.000 2.086 92 E HA -0.289 4.061 4.350 -0.000 0.000 0.200 92 E C 1.299 177.909 176.600 0.016 0.000 1.012 92 E CA 2.329 58.731 56.400 0.004 0.000 0.812 92 E CB 0.095 29.800 29.700 0.009 0.000 0.743 92 E HN 0.693 nan 8.360 nan 0.000 0.453 93 D N -1.024 119.393 120.400 0.027 0.000 2.323 93 D HA 0.022 4.662 4.640 -0.000 0.000 0.209 93 D C -0.379 175.946 176.300 0.041 0.000 0.973 93 D CA 0.111 54.134 54.000 0.038 0.000 0.874 93 D CB 0.380 41.212 40.800 0.053 0.000 0.930 93 D HN 0.027 nan 8.370 nan 0.000 0.521 94 V N 1.608 121.541 119.914 0.033 0.000 2.572 94 V HA 0.002 4.122 4.120 -0.000 0.000 0.291 94 V C 1.004 177.118 176.094 0.034 0.000 1.039 94 V CA 0.264 62.585 62.300 0.035 0.000 1.055 94 V CB 1.491 33.324 31.823 0.017 0.000 0.969 94 V HN 0.109 nan 8.190 nan 0.000 0.482 95 D N 2.329 122.760 120.400 0.051 0.000 2.259 95 D HA 0.078 4.718 4.640 -0.000 0.000 0.216 95 D C 0.531 176.863 176.300 0.053 0.000 0.961 95 D CA 0.780 54.815 54.000 0.059 0.000 0.878 95 D CB 0.584 41.434 40.800 0.084 0.000 1.009 95 D HN 0.628 nan 8.370 nan 0.000 0.490 96 Q N 0.377 120.208 119.800 0.052 0.000 2.394 96 Q HA 0.595 4.935 4.340 -0.000 0.000 0.273 96 Q C -1.142 174.854 176.000 -0.007 0.000 1.089 96 Q CA -0.667 55.151 55.803 0.025 0.000 0.812 96 Q CB 3.618 32.379 28.738 0.038 0.000 1.353 96 Q HN -0.201 nan 8.270 nan 0.000 0.438 97 V N 2.541 122.436 119.914 -0.033 0.000 2.419 97 V HA 0.230 4.350 4.120 -0.000 0.000 0.287 97 V C -0.735 175.321 176.094 -0.063 0.000 1.017 97 V CA -0.683 61.589 62.300 -0.047 0.000 0.844 97 V CB 1.450 33.241 31.823 -0.052 0.000 1.011 97 V HN 0.777 nan 8.190 nan 0.000 0.429 98 M N 5.615 125.172 119.600 -0.070 0.000 2.266 98 M HA 0.521 5.001 4.480 -0.000 0.000 0.340 98 M C 0.401 176.664 176.300 -0.062 0.000 1.486 98 M CA -0.131 55.122 55.300 -0.079 0.000 1.209 98 M CB 0.366 32.909 32.600 -0.095 0.000 1.714 98 M HN 0.703 nan 8.290 nan 0.000 0.459 99 A N 5.070 127.857 122.820 -0.055 0.000 2.666 99 A HA 0.642 4.962 4.320 -0.000 0.000 0.312 99 A C 0.711 178.279 177.584 -0.026 0.000 1.471 99 A CA 0.081 52.096 52.037 -0.037 0.000 1.134 99 A CB -0.793 18.190 19.000 -0.029 0.000 1.129 99 A HN 1.108 nan 8.150 nan 0.000 0.539 100 A N 3.024 125.828 122.820 -0.026 0.000 2.538 100 A HA 0.448 4.768 4.320 -0.000 0.000 0.269 100 A C 0.331 177.909 177.584 -0.010 0.000 1.231 100 A CA -0.139 51.886 52.037 -0.021 0.000 0.948 100 A CB -0.052 18.928 19.000 -0.033 0.000 1.110 100 A HN 0.663 nan 8.150 nan 0.000 0.529 101 I N 1.250 121.818 120.570 -0.003 0.000 2.352 101 I HA 0.190 4.360 4.170 -0.000 0.000 0.290 101 I C -0.237 175.887 176.117 0.013 0.000 1.036 101 I CA -0.346 60.956 61.300 0.004 0.000 1.336 101 I CB 1.480 39.483 38.000 0.005 0.000 1.407 101 I HN -0.116 nan 8.210 nan 0.000 0.497 102 V N 6.065 125.986 119.914 0.012 0.000 2.686 102 V HA 0.699 4.819 4.120 -0.000 0.000 0.295 102 V C 0.750 176.853 176.094 0.016 0.000 1.057 102 V CA 0.406 62.714 62.300 0.014 0.000 1.012 102 V CB 1.143 32.973 31.823 0.012 0.000 1.006 102 V HN 1.098 nan 8.190 nan 0.000 0.477 103 G N 3.365 112.174 108.800 0.014 0.000 2.796 103 G HA2 0.132 4.092 3.960 -0.000 0.000 0.571 103 G HA3 0.132 4.092 3.960 -0.000 0.000 0.571 103 G C 0.784 175.692 174.900 0.013 0.000 1.370 103 G CA -0.169 44.938 45.100 0.011 0.000 0.856 103 G HN 1.543 nan 8.290 nan 0.000 0.538 104 A N -0.452 122.373 122.820 0.008 0.000 1.958 104 A HA 0.152 4.472 4.320 -0.000 0.000 0.221 104 A C 3.014 180.610 177.584 0.021 0.000 1.178 104 A CA 3.696 55.740 52.037 0.011 0.000 0.642 104 A CB -0.998 18.006 19.000 0.006 0.000 0.816 104 A HN 2.569 nan 8.150 nan 0.000 0.453 105 A N -1.185 121.646 122.820 0.017 0.000 2.186 105 A HA 0.130 4.450 4.320 -0.000 0.000 0.219 105 A C 2.030 179.626 177.584 0.020 0.000 1.159 105 A CA 1.809 53.856 52.037 0.017 0.000 0.680 105 A CB -0.809 18.198 19.000 0.013 0.000 0.787 105 A HN 0.870 nan 8.150 nan 0.000 0.467 106 G N -1.516 107.302 108.800 0.030 0.000 3.044 106 G HA2 0.263 4.223 3.960 -0.000 0.000 0.223 106 G HA3 0.263 4.223 3.960 -0.000 0.000 0.223 106 G C 1.267 176.210 174.900 0.072 0.000 1.123 106 G CA 0.224 45.346 45.100 0.037 0.000 0.765 106 G HN 0.359 nan 8.290 nan 0.000 0.546 107 L N 0.193 121.474 121.223 0.097 0.000 1.989 107 L HA -0.089 4.251 4.340 -0.000 0.000 0.211 107 L C 2.818 179.789 176.870 0.168 0.000 1.071 107 L CA 1.166 56.126 54.840 0.200 0.000 0.749 107 L CB -0.377 41.766 42.059 0.141 0.000 0.890 107 L HN 0.186 nan 8.230 nan 0.000 0.431 108 L N -0.872 120.395 121.223 0.073 0.000 2.027 108 L HA -0.136 4.204 4.340 -0.000 0.000 0.206 108 L C -0.114 176.736 176.870 -0.033 0.000 1.074 108 L CA 1.247 56.097 54.840 0.017 0.000 0.745 108 L CB -1.803 40.260 42.059 0.007 0.000 0.898 108 L HN 0.190 nan 8.230 nan 0.000 0.433 109 P HA -0.138 nan 4.420 nan 0.000 0.216 109 P C 1.573 178.821 177.300 -0.087 0.000 1.150 109 P CA 1.463 64.533 63.100 -0.051 0.000 0.837 109 P CB -0.046 31.634 31.700 -0.033 0.000 0.786 110 T N -0.166 114.337 114.554 -0.084 0.000 2.737 110 T HA -0.126 4.224 4.350 -0.000 0.000 0.265 110 T C 1.663 176.147 174.700 -0.360 0.000 1.038 110 T CA 0.893 62.897 62.100 -0.161 0.000 1.144 110 T CB -1.001 67.834 68.868 -0.055 0.000 0.866 110 T HN -0.004 nan 8.240 nan 0.000 0.434 111 L N 1.551 122.492 121.223 -0.470 0.000 2.127 111 L HA 0.001 4.341 4.340 -0.000 0.000 0.211 111 L C 2.520 179.205 176.870 -0.308 0.000 1.089 111 L CA 1.740 56.229 54.840 -0.585 0.000 0.757 111 L CB -0.993 40.847 42.059 -0.365 0.000 0.899 111 L HN 0.241 nan 8.230 nan 0.000 0.434 112 A N -0.826 121.876 122.820 -0.197 0.000 1.930 112 A HA -0.016 4.304 4.320 -0.000 0.000 0.217 112 A C 2.436 179.941 177.584 -0.131 0.000 1.175 112 A CA 1.507 53.464 52.037 -0.134 0.000 0.627 112 A CB -0.988 17.954 19.000 -0.097 0.000 0.815 112 A HN 0.538 nan 8.150 nan 0.000 0.443 113 A N -0.070 122.664 122.820 -0.143 0.000 1.930 113 A HA -0.021 4.299 4.320 -0.000 0.000 0.217 113 A C 2.088 179.597 177.584 -0.127 0.000 1.175 113 A CA 1.391 53.358 52.037 -0.117 0.000 0.627 113 A CB -0.537 18.397 19.000 -0.109 0.000 0.815 113 A HN 0.489 nan 8.150 nan 0.000 0.443 114 I N -0.974 119.484 120.570 -0.187 0.000 2.252 114 I HA -0.220 3.950 4.170 -0.000 0.000 0.245 114 I C 2.672 178.710 176.117 -0.131 0.000 1.102 114 I CA 0.880 62.072 61.300 -0.180 0.000 1.385 114 I CB -0.302 37.525 38.000 -0.288 0.000 1.064 114 I HN 0.201 nan 8.210 nan 0.000 0.414 115 R N 1.108 121.525 120.500 -0.137 0.000 2.073 115 R HA -0.067 4.273 4.340 -0.000 0.000 0.234 115 R C 2.254 178.514 176.300 -0.067 0.000 1.134 115 R CA 1.544 57.588 56.100 -0.094 0.000 0.952 115 R CB -1.096 29.150 30.300 -0.090 0.000 0.850 115 R HN 0.347 nan 8.270 nan 0.000 0.433 116 A N 0.178 122.958 122.820 -0.068 0.000 2.225 116 A HA 0.072 4.392 4.320 -0.000 0.000 0.215 116 A C 1.357 178.920 177.584 -0.035 0.000 1.164 116 A CA 1.235 53.244 52.037 -0.048 0.000 0.710 116 A CB -0.550 18.420 19.000 -0.049 0.000 0.780 116 A HN 0.489 nan 8.150 nan 0.000 0.473 117 G N -0.778 107.997 108.800 -0.042 0.000 2.198 117 G HA2 -0.256 3.704 3.960 -0.000 0.000 0.257 117 G HA3 -0.256 3.704 3.960 -0.000 0.000 0.257 117 G C 0.180 175.072 174.900 -0.013 0.000 1.042 117 G CA 0.520 45.606 45.100 -0.023 0.000 0.791 117 G HN 0.460 nan 8.290 nan 0.000 0.502 118 K N -0.100 120.284 120.400 -0.027 0.000 2.118 118 K HA 0.464 4.784 4.320 -0.000 0.000 0.240 118 K C 0.681 177.274 176.600 -0.011 0.000 1.035 118 K CA -0.128 56.150 56.287 -0.014 0.000 0.899 118 K CB 0.153 32.636 32.500 -0.029 0.000 1.085 118 K HN 0.108 nan 8.250 nan 0.000 0.498 119 T N 1.626 116.183 114.554 0.004 0.000 2.771 119 T HA 0.345 4.695 4.350 -0.000 0.000 0.291 119 T C 0.043 174.719 174.700 -0.040 0.000 0.954 119 T CA -0.423 61.678 62.100 0.000 0.000 1.045 119 T CB 0.139 69.034 68.868 0.046 0.000 0.917 119 T HN 0.154 nan 8.240 nan 0.000 0.484 120 I N 4.240 124.766 120.570 -0.073 0.000 2.339 120 I HA 0.290 4.460 4.170 -0.000 0.000 0.290 120 I C -0.019 176.027 176.117 -0.118 0.000 0.994 120 I CA -0.331 60.914 61.300 -0.091 0.000 1.191 120 I CB 1.250 39.192 38.000 -0.097 0.000 1.343 120 I HN 0.476 nan 8.210 nan 0.000 0.458 121 L N 7.058 128.216 121.223 -0.107 0.000 2.352 121 L HA 0.341 4.681 4.340 -0.000 0.000 0.272 121 L C -0.244 176.569 176.870 -0.095 0.000 1.109 121 L CA -0.691 54.074 54.840 -0.124 0.000 0.952 121 L CB 0.136 42.124 42.059 -0.119 0.000 1.314 121 L HN 0.408 nan 8.230 nan 0.000 0.427 122 L N 2.730 123.898 121.223 -0.092 0.000 2.600 122 L HA 0.131 4.471 4.340 -0.000 0.000 0.278 122 L C 1.124 177.976 176.870 -0.030 0.000 1.139 122 L CA 0.626 55.437 54.840 -0.049 0.000 0.933 122 L CB 0.917 42.952 42.059 -0.040 0.000 1.266 122 L HN 0.626 nan 8.230 nan 0.000 0.471 123 A N 3.936 126.742 122.820 -0.023 0.000 2.229 123 A HA 0.079 4.399 4.320 -0.000 0.000 0.211 123 A C 0.987 178.572 177.584 0.001 0.000 1.193 123 A CA 0.382 52.408 52.037 -0.019 0.000 0.879 123 A CB -0.397 18.581 19.000 -0.035 0.000 0.911 123 A HN 0.851 nan 8.150 nan 0.000 0.492 124 N N 0.498 119.207 118.700 0.014 0.000 3.209 124 N HA 0.080 4.820 4.740 -0.000 0.000 0.309 124 N C 0.807 176.343 175.510 0.043 0.000 1.384 124 N CA 0.026 53.092 53.050 0.027 0.000 1.173 124 N CB 0.222 38.730 38.487 0.034 0.000 1.460 124 N HN 0.472 nan 8.380 nan 0.000 0.534 125 K N 0.687 121.119 120.400 0.052 0.000 2.144 125 K HA -0.262 4.058 4.320 -0.000 0.000 0.209 125 K C 0.252 176.889 176.600 0.062 0.000 1.047 125 K CA 1.612 57.949 56.287 0.083 0.000 0.927 125 K CB -0.358 32.235 32.500 0.154 0.000 0.716 125 K HN 0.367 nan 8.250 nan 0.000 0.454 126 E N 1.869 122.095 120.200 0.044 0.000 2.506 126 E HA -0.048 4.302 4.350 -0.000 0.000 0.210 126 E C 0.767 177.351 176.600 -0.027 0.000 1.325 126 E CA 0.605 57.019 56.400 0.023 0.000 1.273 126 E CB -0.107 29.607 29.700 0.022 0.000 1.276 126 E HN 0.532 nan 8.360 nan 0.000 0.442 127 S N -1.000 114.664 115.700 -0.060 0.000 2.549 127 S HA 0.155 4.625 4.470 -0.000 0.000 0.225 127 S C 1.359 175.722 174.600 -0.395 0.000 1.039 127 S CA -0.412 57.667 58.200 -0.201 0.000 0.942 127 S CB -0.179 62.985 63.200 -0.059 0.000 0.881 127 S HN 0.304 nan 8.310 nan 0.000 0.503 128 L N 1.387 122.492 121.223 -0.197 0.000 2.509 128 L HA 0.244 4.584 4.340 -0.000 0.000 0.222 128 L C 2.051 178.900 176.870 -0.036 0.000 1.123 128 L CA 0.178 54.904 54.840 -0.189 0.000 0.856 128 L CB -0.219 41.831 42.059 -0.013 0.000 0.985 128 L HN 0.198 nan 8.230 nan 0.000 0.456 129 V N -0.072 119.843 119.914 0.001 0.000 2.453 129 V HA -0.203 3.917 4.120 -0.000 0.000 0.247 129 V C 2.550 178.649 176.094 0.009 0.000 1.048 129 V CA 2.398 64.747 62.300 0.082 0.000 1.049 129 V CB -0.521 31.338 31.823 0.060 0.000 0.672 129 V HN 0.657 nan 8.190 nan 0.000 0.457 130 T N -4.231 110.256 114.554 -0.113 0.000 3.056 130 T HA -0.028 4.322 4.350 -0.000 0.000 0.241 130 T C 1.338 175.880 174.700 -0.264 0.000 1.006 130 T CA 0.871 62.883 62.100 -0.147 0.000 1.115 130 T CB -0.389 68.399 68.868 -0.133 0.000 0.939 130 T HN 0.399 nan 8.240 nan 0.000 0.462 131 C N 2.483 121.505 119.300 -0.463 0.000 2.563 131 C HA 0.626 5.086 4.460 -0.000 0.000 0.307 131 C C 2.551 177.087 174.990 -0.756 0.000 1.371 131 C CA -0.873 57.759 59.018 -0.644 0.000 1.772 131 C CB -1.371 25.747 27.740 -1.036 0.000 2.283 131 C HN 0.754 nan 8.230 nan 0.000 0.570 132 G N 1.439 109.791 108.800 -0.746 0.000 2.475 132 G HA2 -0.275 3.685 3.960 -0.000 0.000 0.220 132 G HA3 -0.275 3.685 3.960 -0.000 0.000 0.220 132 G C 1.743 175.789 174.900 -1.423 0.000 1.125 132 G CA 1.011 45.397 45.100 -1.191 0.000 0.755 132 G HN 0.621 nan 8.290 nan 0.000 0.565 133 R N -0.577 119.221 120.500 -1.170 0.000 2.057 133 R HA 0.116 4.456 4.340 -0.000 0.000 0.229 133 R C 2.403 178.507 176.300 -0.327 0.000 1.136 133 R CA 0.602 56.229 56.100 -0.788 0.000 0.952 133 R CB -0.392 29.659 30.300 -0.414 0.000 0.848 133 R HN 0.223 nan 8.270 nan 0.000 0.430 134 L N 0.409 121.504 121.223 -0.214 0.000 1.970 134 L HA -0.187 4.153 4.340 -0.000 0.000 0.212 134 L C 2.413 179.366 176.870 0.138 0.000 1.071 134 L CA 1.853 56.689 54.840 -0.006 0.000 0.751 134 L CB -1.194 40.909 42.059 0.072 0.000 0.889 134 L HN 0.219 nan 8.230 nan 0.000 0.432 135 F N -0.596 119.234 119.950 -0.199 0.000 2.126 135 F HA -0.240 4.287 4.527 0.000 0.000 0.299 135 F C 2.597 178.328 175.800 -0.115 0.000 1.096 135 F CA 0.907 58.816 58.000 -0.151 0.000 1.255 135 F CB -0.872 38.031 39.000 -0.162 0.000 0.997 135 F HN 0.110 nan 8.300 nan 0.000 0.479 136 M N -0.492 119.142 119.600 0.057 0.000 2.319 136 M HA -0.111 4.369 4.480 -0.000 0.000 0.265 136 M C 1.662 178.070 176.300 0.179 0.000 1.068 136 M CA 1.060 56.434 55.300 0.123 0.000 1.118 136 M CB -1.162 31.530 32.600 0.154 0.000 1.395 136 M HN 0.049 nan 8.290 nan 0.000 0.435 137 D N 0.872 121.322 120.400 0.083 0.000 2.077 137 D HA -0.049 4.591 4.640 -0.000 0.000 0.196 137 D C 2.059 178.360 176.300 0.002 0.000 0.986 137 D CA 1.738 55.745 54.000 0.012 0.000 0.829 137 D CB -0.263 40.521 40.800 -0.026 0.000 0.983 137 D HN 0.284 nan 8.370 nan 0.000 0.453 138 A N 0.913 123.730 122.820 -0.005 0.000 1.917 138 A HA -0.191 4.129 4.320 -0.000 0.000 0.219 138 A C 2.563 180.130 177.584 -0.030 0.000 1.182 138 A CA 1.571 53.586 52.037 -0.035 0.000 0.633 138 A CB -0.868 18.084 19.000 -0.080 0.000 0.819 138 A HN 0.167 nan 8.150 nan 0.000 0.448 139 V N 0.011 119.923 119.914 -0.005 0.000 2.427 139 V HA -0.207 3.913 4.120 -0.000 0.000 0.248 139 V C 2.626 178.743 176.094 0.038 0.000 1.051 139 V CA 2.143 64.448 62.300 0.009 0.000 1.048 139 V CB -0.539 31.302 31.823 0.030 0.000 0.666 139 V HN 0.463 nan 8.190 nan 0.000 0.456 140 K N -0.155 120.282 120.400 0.060 0.000 2.025 140 K HA -0.177 4.143 4.320 -0.000 0.000 0.207 140 K C 2.266 178.874 176.600 0.014 0.000 1.049 140 K CA 1.528 57.848 56.287 0.054 0.000 0.933 140 K CB -0.220 32.288 32.500 0.014 0.000 0.714 140 K HN 0.395 nan 8.250 nan 0.000 0.438 141 Q N 0.378 120.173 119.800 -0.008 0.000 2.030 141 Q HA -0.100 4.240 4.340 -0.000 0.000 0.204 141 Q C 1.820 177.815 176.000 -0.009 0.000 0.986 141 Q CA 2.447 58.240 55.803 -0.017 0.000 0.843 141 Q CB -0.239 28.483 28.738 -0.027 0.000 0.904 141 Q HN 0.390 nan 8.270 nan 0.000 0.420 142 S N -0.898 114.795 115.700 -0.012 0.000 2.593 142 S HA 0.089 4.559 4.470 -0.000 0.000 0.217 142 S C 0.206 174.810 174.600 0.007 0.000 0.966 142 S CA 0.006 58.201 58.200 -0.010 0.000 0.914 142 S CB 0.162 63.347 63.200 -0.026 0.000 0.776 142 S HN 0.255 nan 8.310 nan 0.000 0.523 143 K N 0.270 120.682 120.400 0.020 0.000 3.088 143 K HA -0.158 4.162 4.320 -0.000 0.000 0.273 143 K C 0.348 176.975 176.600 0.046 0.000 1.111 143 K CA 0.796 57.108 56.287 0.042 0.000 0.803 143 K CB -2.775 29.752 32.500 0.045 0.000 1.226 143 K HN 0.734 nan 8.250 nan 0.000 0.485 144 A N 1.244 124.078 122.820 0.023 0.000 2.445 144 A HA 0.214 4.534 4.320 -0.000 0.000 0.242 144 A C 0.491 178.088 177.584 0.022 0.000 1.075 144 A CA 0.038 52.082 52.037 0.013 0.000 0.777 144 A CB 0.456 19.441 19.000 -0.025 0.000 1.013 144 A HN 0.271 nan 8.150 nan 0.000 0.493 145 Q N 1.645 121.459 119.800 0.023 0.000 2.349 145 Q HA 0.518 4.858 4.340 -0.000 0.000 0.254 145 Q C -1.162 174.789 176.000 -0.081 0.000 0.980 145 Q CA 0.211 56.016 55.803 0.003 0.000 0.924 145 Q CB 0.450 29.223 28.738 0.060 0.000 1.209 145 Q HN 0.633 nan 8.270 nan 0.000 0.445 146 L N 5.314 126.475 121.223 -0.102 0.000 2.326 146 L HA 0.463 4.803 4.340 -0.000 0.000 0.278 146 L C -0.597 176.102 176.870 -0.285 0.000 1.092 146 L CA -0.612 54.137 54.840 -0.151 0.000 0.810 146 L CB 0.744 42.735 42.059 -0.112 0.000 1.153 146 L HN 0.619 nan 8.230 nan 0.000 0.439 147 L N 5.808 126.821 121.223 -0.349 0.000 2.446 147 L HA 0.419 4.759 4.340 -0.000 0.000 0.268 147 L C -2.403 174.236 176.870 -0.386 0.000 0.975 147 L CA -1.753 52.730 54.840 -0.595 0.000 0.848 147 L CB 2.373 44.069 42.059 -0.605 0.000 1.225 147 L HN 0.356 nan 8.230 nan 0.000 0.410 148 P HA 0.117 nan 4.420 nan 0.000 0.281 148 P C 0.356 177.602 177.300 -0.090 0.000 1.252 148 P CA -0.263 62.756 63.100 -0.135 0.000 0.778 148 P CB 2.398 34.088 31.700 -0.017 0.000 0.895 149 V N 2.157 122.038 119.914 -0.055 0.000 3.174 149 V HA -0.073 4.047 4.120 -0.000 0.000 0.254 149 V C 0.966 177.038 176.094 -0.037 0.000 1.120 149 V CA 0.985 63.255 62.300 -0.051 0.000 1.114 149 V CB -1.184 30.600 31.823 -0.064 0.000 0.756 149 V HN 0.604 nan 8.190 nan 0.000 0.467 150 D N -0.567 119.825 120.400 -0.013 0.000 2.424 150 D HA 0.033 4.673 4.640 -0.000 0.000 0.244 150 D C 1.520 177.767 176.300 -0.087 0.000 1.134 150 D CA 0.750 54.713 54.000 -0.061 0.000 0.881 150 D CB 1.039 41.789 40.800 -0.084 0.000 1.191 150 D HN -0.005 nan 8.370 nan 0.000 0.445 151 S N 2.348 117.965 115.700 -0.138 0.000 2.407 151 S HA -0.428 4.042 4.470 -0.000 0.000 0.244 151 S C 1.558 176.086 174.600 -0.119 0.000 1.077 151 S CA 2.195 60.278 58.200 -0.195 0.000 1.159 151 S CB -0.476 62.570 63.200 -0.257 0.000 1.045 151 S HN 0.650 nan 8.310 nan 0.000 0.438 152 E N 0.104 120.236 120.200 -0.112 0.000 2.028 152 E HA -0.055 4.295 4.350 -0.000 0.000 0.191 152 E C 2.003 178.656 176.600 0.087 0.000 0.988 152 E CA 1.822 58.201 56.400 -0.035 0.000 0.799 152 E CB -0.537 29.095 29.700 -0.113 0.000 0.755 152 E HN 0.838 nan 8.360 nan 0.000 0.447 153 H N -0.114 119.032 119.070 0.127 0.000 2.387 153 H HA -0.046 4.510 4.556 -0.000 0.000 0.299 153 H C 2.042 177.526 175.328 0.259 0.000 1.090 153 H CA 0.855 57.062 56.048 0.265 0.000 1.332 153 H CB 0.071 29.953 29.762 0.199 0.000 1.386 153 H HN 0.116 nan 8.280 nan 0.000 0.516 154 N N 1.174 120.001 118.700 0.210 0.000 2.142 154 N HA -0.140 4.600 4.740 -0.000 0.000 0.186 154 N C 2.093 177.664 175.510 0.101 0.000 1.023 154 N CA 1.116 54.231 53.050 0.108 0.000 0.852 154 N CB -0.050 38.431 38.487 -0.011 0.000 0.998 154 N HN 0.344 nan 8.380 nan 0.000 0.424 155 A N 1.294 124.161 122.820 0.079 0.000 1.908 155 A HA -0.092 4.228 4.320 -0.000 0.000 0.218 155 A C 2.369 179.987 177.584 0.056 0.000 1.181 155 A CA 0.988 53.068 52.037 0.073 0.000 0.627 155 A CB -0.611 18.463 19.000 0.124 0.000 0.818 155 A HN 0.360 nan 8.150 nan 0.000 0.445 156 I N -2.043 118.558 120.570 0.051 0.000 2.179 156 I HA -0.220 3.950 4.170 -0.000 0.000 0.242 156 I C 2.316 178.366 176.117 -0.111 0.000 1.088 156 I CA 1.611 62.825 61.300 -0.143 0.000 1.357 156 I CB -0.373 37.377 38.000 -0.417 0.000 1.051 156 I HN 0.452 nan 8.210 nan 0.000 0.409 157 F N 1.571 121.519 119.950 -0.003 0.000 2.120 157 F HA -0.314 4.213 4.527 -0.000 0.000 0.300 157 F C 2.611 178.432 175.800 0.036 0.000 1.095 157 F CA 1.802 59.871 58.000 0.114 0.000 1.249 157 F CB -0.221 38.890 39.000 0.185 0.000 0.995 157 F HN 0.086 nan 8.300 nan 0.000 0.480 158 Q N -0.752 119.174 119.800 0.209 0.000 2.224 158 Q HA -0.109 4.231 4.340 -0.000 0.000 0.203 158 Q C 1.891 177.915 176.000 0.039 0.000 0.970 158 Q CA 1.408 57.276 55.803 0.109 0.000 0.865 158 Q CB -0.159 28.568 28.738 -0.018 0.000 0.922 158 Q HN 0.308 nan 8.270 nan 0.000 0.445 159 S N 0.274 115.976 115.700 0.004 0.000 2.631 159 S HA 0.174 4.644 4.470 -0.000 0.000 0.217 159 S C 0.470 175.095 174.600 0.041 0.000 0.958 159 S CA 0.023 58.237 58.200 0.024 0.000 0.920 159 S CB 0.153 63.362 63.200 0.015 0.000 0.776 159 S HN 0.168 nan 8.310 nan 0.000 0.517 160 L N 2.541 123.730 121.223 -0.057 0.000 2.358 160 L HA 0.466 4.806 4.340 -0.000 0.000 0.268 160 L C -2.169 174.699 176.870 -0.003 0.000 1.032 160 L CA -2.554 52.251 54.840 -0.058 0.000 0.805 160 L CB 0.912 42.842 42.059 -0.216 0.000 1.253 160 L HN -0.053 nan 8.230 nan 0.000 0.452 161 P HA 0.076 nan 4.420 nan 0.000 0.277 161 P C -0.292 177.038 177.300 0.049 0.000 1.240 161 P CA -0.467 62.677 63.100 0.074 0.000 0.798 161 P CB 0.969 32.744 31.700 0.124 0.000 0.979 162 Q N 1.721 121.584 119.800 0.105 0.000 2.082 162 Q HA -0.174 4.166 4.340 -0.000 0.000 0.211 162 Q C -0.616 175.564 176.000 0.300 0.000 1.002 162 Q CA 2.548 58.481 55.803 0.217 0.000 0.868 162 Q CB -2.402 26.503 28.738 0.277 0.000 0.931 162 Q HN 0.505 nan 8.270 nan 0.000 0.414 163 P HA -0.148 nan 4.420 nan 0.000 0.216 163 P C 1.426 178.820 177.300 0.157 0.000 1.153 163 P CA 1.070 64.284 63.100 0.190 0.000 0.858 163 P CB -0.113 31.657 31.700 0.116 0.000 0.789 164 I N -0.855 119.765 120.570 0.083 0.000 2.286 164 I HA -0.174 3.996 4.170 -0.000 0.000 0.245 164 I C 2.283 178.394 176.117 -0.009 0.000 1.104 164 I CA 1.522 62.845 61.300 0.038 0.000 1.397 164 I CB -1.501 36.493 38.000 -0.010 0.000 1.072 164 I HN 0.116 nan 8.210 nan 0.000 0.417 165 Q N -0.039 119.687 119.800 -0.123 0.000 2.096 165 Q HA -0.208 4.132 4.340 -0.000 0.000 0.204 165 Q C 1.908 177.887 176.000 -0.036 0.000 0.982 165 Q CA 1.252 56.859 55.803 -0.327 0.000 0.850 165 Q CB -0.124 28.398 28.738 -0.359 0.000 0.901 165 Q HN 0.614 nan 8.270 nan 0.000 0.422 166 H N -0.532 118.696 119.070 0.264 0.000 2.547 166 H HA 0.127 4.683 4.556 0.000 0.000 0.266 166 H C 0.191 175.634 175.328 0.193 0.000 0.988 166 H CA 0.578 56.816 56.048 0.317 0.000 1.147 166 H CB 0.466 30.404 29.762 0.294 0.000 1.365 166 H HN 0.207 nan 8.280 nan 0.000 0.589 167 N N 0.489 119.320 118.700 0.219 0.000 2.636 167 N HA 0.066 4.806 4.740 -0.000 0.000 0.287 167 N C 1.081 176.663 175.510 0.120 0.000 1.817 167 N CA 0.020 53.170 53.050 0.167 0.000 0.842 167 N CB 0.854 39.439 38.487 0.162 0.000 1.353 167 N HN 0.147 nan 8.380 nan 0.000 0.500 168 L N 0.201 121.484 121.223 0.099 0.000 2.043 168 L HA -0.158 4.182 4.340 -0.000 0.000 0.212 168 L C 2.474 179.356 176.870 0.019 0.000 1.075 168 L CA 1.891 56.765 54.840 0.057 0.000 0.752 168 L CB -0.565 41.518 42.059 0.041 0.000 0.891 168 L HN 0.359 nan 8.230 nan 0.000 0.432 169 G N -0.593 108.247 108.800 0.066 0.000 2.863 169 G HA2 -0.307 3.653 3.960 -0.000 0.000 0.217 169 G HA3 -0.307 3.653 3.960 -0.000 0.000 0.217 169 G C -0.133 174.812 174.900 0.076 0.000 1.315 169 G CA 0.840 46.018 45.100 0.131 0.000 0.796 169 G HN 0.313 nan 8.290 nan 0.000 0.669 170 Y N 0.455 120.796 120.300 0.068 0.000 2.488 170 Y HA 0.660 5.210 4.550 -0.000 0.000 0.330 170 Y C 0.319 176.258 175.900 0.065 0.000 1.013 170 Y CA -0.386 57.758 58.100 0.073 0.000 1.304 170 Y CB 1.452 39.955 38.460 0.072 0.000 1.098 170 Y HN 0.535 nan 8.280 nan 0.000 0.498 171 A N 1.741 124.633 122.820 0.121 0.000 2.469 171 A HA 0.646 4.966 4.320 -0.000 0.000 0.299 171 A C -1.546 176.077 177.584 0.064 0.000 1.098 171 A CA -0.846 51.252 52.037 0.101 0.000 0.737 171 A CB 1.396 20.450 19.000 0.090 0.000 1.312 171 A HN 0.536 nan 8.150 nan 0.000 0.414 172 D N 0.747 121.182 120.400 0.058 0.000 2.232 172 D HA 0.494 5.134 4.640 -0.000 0.000 0.242 172 D C 0.991 177.298 176.300 0.013 0.000 1.093 172 D CA -0.295 53.725 54.000 0.034 0.000 0.845 172 D CB 0.797 41.621 40.800 0.039 0.000 1.124 172 D HN 0.374 nan 8.370 nan 0.000 0.467 173 L N 2.626 123.841 121.223 -0.013 0.000 2.044 173 L HA -0.031 4.309 4.340 -0.000 0.000 0.205 173 L C 2.141 178.986 176.870 -0.041 0.000 1.075 173 L CA 0.885 55.699 54.840 -0.044 0.000 0.747 173 L CB -0.250 41.761 42.059 -0.080 0.000 0.903 173 L HN 0.590 nan 8.230 nan 0.000 0.435 174 E N -0.263 119.918 120.200 -0.031 0.000 2.110 174 E HA -0.237 4.113 4.350 -0.000 0.000 0.193 174 E C 2.151 178.750 176.600 -0.001 0.000 0.988 174 E CA 0.977 57.365 56.400 -0.021 0.000 0.804 174 E CB 0.180 29.871 29.700 -0.016 0.000 0.745 174 E HN 0.421 nan 8.360 nan 0.000 0.458 175 Q N -0.156 119.650 119.800 0.010 0.000 2.364 175 Q HA -0.050 4.290 4.340 -0.000 0.000 0.207 175 Q C 0.821 176.839 176.000 0.030 0.000 0.970 175 Q CA 0.653 56.469 55.803 0.021 0.000 0.888 175 Q CB 0.065 28.820 28.738 0.028 0.000 0.951 175 Q HN 0.320 nan 8.270 nan 0.000 0.469 176 N N -0.464 118.253 118.700 0.028 0.000 2.238 176 N HA 0.109 4.849 4.740 -0.000 0.000 0.222 176 N C 0.574 176.131 175.510 0.079 0.000 1.133 176 N CA 0.666 53.746 53.050 0.050 0.000 0.854 176 N CB 1.405 39.921 38.487 0.048 0.000 1.041 176 N HN 0.356 nan 8.380 nan 0.000 0.510 177 G N 0.383 109.217 108.800 0.057 0.000 2.179 177 G HA2 -0.271 3.689 3.960 -0.000 0.000 0.260 177 G HA3 -0.271 3.689 3.960 -0.000 0.000 0.260 177 G C 0.104 175.017 174.900 0.020 0.000 0.977 177 G CA 0.068 45.227 45.100 0.099 0.000 0.641 177 G HN 0.199 nan 8.290 nan 0.000 0.533 178 V N 1.051 120.891 119.914 -0.124 0.000 2.455 178 V HA 0.340 4.460 4.120 -0.000 0.000 0.273 178 V C 1.632 177.595 176.094 -0.218 0.000 1.045 178 V CA 0.229 62.326 62.300 -0.339 0.000 0.976 178 V CB 1.501 33.125 31.823 -0.332 0.000 0.993 178 V HN 0.114 nan 8.190 nan 0.000 0.475 179 V N 3.739 123.513 119.914 -0.233 0.000 2.575 179 V HA 0.116 4.236 4.120 -0.000 0.000 0.242 179 V C 0.793 176.793 176.094 -0.157 0.000 1.045 179 V CA 1.449 63.662 62.300 -0.144 0.000 1.065 179 V CB 0.590 32.350 31.823 -0.104 0.000 0.717 179 V HN 0.990 nan 8.190 nan 0.000 0.467 180 S N -1.475 114.099 115.700 -0.209 0.000 2.595 180 S HA 0.565 5.035 4.470 -0.000 0.000 0.270 180 S C -1.280 173.182 174.600 -0.230 0.000 1.145 180 S CA -0.754 57.333 58.200 -0.189 0.000 0.825 180 S CB 1.508 64.631 63.200 -0.128 0.000 1.107 180 S HN 0.058 nan 8.310 nan 0.000 0.461 181 I N 1.613 122.054 120.570 -0.215 0.000 2.336 181 I HA 0.365 4.535 4.170 -0.000 0.000 0.292 181 I C -0.797 175.230 176.117 -0.149 0.000 0.991 181 I CA -0.783 60.374 61.300 -0.239 0.000 1.227 181 I CB 1.250 39.068 38.000 -0.303 0.000 1.366 181 I HN 0.499 nan 8.210 nan 0.000 0.466 182 L N 7.456 128.603 121.223 -0.127 0.000 2.272 182 L HA 0.423 4.763 4.340 -0.000 0.000 0.284 182 L C -0.331 176.524 176.870 -0.025 0.000 1.045 182 L CA -0.319 54.482 54.840 -0.064 0.000 0.842 182 L CB 0.864 42.879 42.059 -0.072 0.000 1.224 182 L HN 0.475 nan 8.230 nan 0.000 0.430 183 L N 4.337 125.570 121.223 0.016 0.000 2.278 183 L HA 0.346 4.686 4.340 -0.000 0.000 0.287 183 L C 0.496 177.408 176.870 0.069 0.000 1.072 183 L CA -0.091 54.782 54.840 0.056 0.000 0.819 183 L CB 1.432 43.549 42.059 0.097 0.000 1.176 183 L HN 0.653 nan 8.230 nan 0.000 0.435 184 T N 1.010 115.611 114.554 0.079 0.000 2.943 184 T HA 0.851 5.201 4.350 -0.000 0.000 0.284 184 T C 0.025 174.777 174.700 0.086 0.000 1.015 184 T CA -0.559 61.607 62.100 0.110 0.000 1.042 184 T CB 2.228 71.190 68.868 0.158 0.000 1.055 184 T HN 0.718 nan 8.240 nan 0.000 0.500 185 G N -0.450 108.397 108.800 0.077 0.000 2.646 185 G HA2 0.459 4.419 3.960 -0.000 0.000 0.291 185 G HA3 0.459 4.419 3.960 -0.000 0.000 0.291 185 G C 0.410 175.302 174.900 -0.014 0.000 1.445 185 G CA -0.170 44.938 45.100 0.014 0.000 0.814 185 G HN 0.949 nan 8.290 nan 0.000 0.495 186 S N -1.096 114.572 115.700 -0.054 0.000 2.436 186 S HA 0.346 4.816 4.470 -0.000 0.000 0.228 186 S C 1.937 176.496 174.600 -0.069 0.000 1.014 186 S CA 1.302 59.453 58.200 -0.081 0.000 0.950 186 S CB 0.091 63.237 63.200 -0.089 0.000 0.784 186 S HN 2.694 nan 8.310 nan 0.000 0.504 187 G N 0.503 109.240 108.800 -0.105 0.000 2.194 187 G HA2 0.233 4.193 3.960 -0.000 0.000 0.236 187 G HA3 0.233 4.193 3.960 -0.000 0.000 0.236 187 G C 1.123 176.016 174.900 -0.012 0.000 0.987 187 G CA 0.197 45.231 45.100 -0.110 0.000 0.635 187 G HN 1.840 nan 8.290 nan 0.000 0.520 188 G N 0.060 108.829 108.800 -0.052 0.000 2.750 188 G HA2 0.111 4.071 3.960 -0.000 0.000 0.228 188 G HA3 0.111 4.071 3.960 -0.000 0.000 0.228 188 G C -0.606 174.242 174.900 -0.087 0.000 1.367 188 G CA 0.450 45.503 45.100 -0.077 0.000 0.871 188 G HN 0.917 nan 8.290 nan 0.000 0.560 189 P HA 0.045 nan 4.420 nan 0.000 0.223 189 P C 1.152 178.413 177.300 -0.065 0.000 1.151 189 P CA 1.314 64.274 63.100 -0.233 0.000 0.787 189 P CB -0.041 31.403 31.700 -0.426 0.000 0.788 190 F N -0.556 119.399 119.950 0.008 0.000 2.668 190 F HA 0.331 4.858 4.527 0.000 0.000 0.297 190 F C 2.452 178.277 175.800 0.042 0.000 1.124 190 F CA -0.838 57.154 58.000 -0.014 0.000 1.353 190 F CB -0.109 38.847 39.000 -0.073 0.000 0.992 190 F HN -0.212 nan 8.300 nan 0.000 0.524 191 R N 1.447 122.085 120.500 0.231 0.000 2.103 191 R HA -0.185 4.155 4.340 -0.000 0.000 0.242 191 R C 1.106 177.482 176.300 0.126 0.000 1.142 191 R CA 1.893 58.122 56.100 0.215 0.000 0.960 191 R CB -0.006 30.383 30.300 0.149 0.000 0.858 191 R HN 0.381 nan 8.270 nan 0.000 0.439 192 E N -0.807 119.452 120.200 0.098 0.000 2.498 192 E HA 0.081 4.431 4.350 -0.000 0.000 0.203 192 E C -0.472 176.148 176.600 0.034 0.000 1.013 192 E CA -0.188 56.243 56.400 0.053 0.000 0.927 192 E CB 1.028 30.751 29.700 0.039 0.000 1.012 192 E HN 0.151 nan 8.360 nan 0.000 0.482 193 T N 3.476 118.060 114.554 0.049 0.000 2.928 193 T HA 0.067 4.417 4.350 -0.000 0.000 0.305 193 T C -2.342 172.332 174.700 -0.044 0.000 1.035 193 T CA -0.867 61.223 62.100 -0.018 0.000 1.145 193 T CB 0.502 69.313 68.868 -0.096 0.000 0.963 193 T HN -0.076 nan 8.240 nan 0.000 0.545 194 P HA 0.084 nan 4.420 nan 0.000 0.267 194 P C 1.223 178.485 177.300 -0.064 0.000 1.205 194 P CA -0.476 62.594 63.100 -0.049 0.000 0.765 194 P CB 0.436 32.109 31.700 -0.044 0.000 0.828 195 L N 4.395 125.585 121.223 -0.054 0.000 2.034 195 L HA -0.252 4.088 4.340 -0.000 0.000 0.217 195 L C 2.326 179.166 176.870 -0.050 0.000 1.077 195 L CA 2.395 57.202 54.840 -0.054 0.000 0.769 195 L CB -0.816 41.215 42.059 -0.045 0.000 0.890 195 L HN 0.538 nan 8.230 nan 0.000 0.435 196 R N -0.885 119.588 120.500 -0.045 0.000 2.159 196 R HA -0.163 4.177 4.340 -0.000 0.000 0.237 196 R C 1.369 177.639 176.300 -0.050 0.000 1.131 196 R CA 1.733 57.810 56.100 -0.040 0.000 0.982 196 R CB -0.543 29.737 30.300 -0.033 0.000 0.868 196 R HN 0.338 nan 8.270 nan 0.000 0.453 197 D N 0.830 121.185 120.400 -0.076 0.000 2.333 197 D HA 0.044 4.684 4.640 -0.000 0.000 0.208 197 D C 1.981 178.188 176.300 -0.155 0.000 0.984 197 D CA 0.426 54.361 54.000 -0.108 0.000 0.873 197 D CB 0.063 40.787 40.800 -0.127 0.000 0.935 197 D HN 0.236 nan 8.370 nan 0.000 0.521 198 L N 1.095 122.235 121.223 -0.139 0.000 1.990 198 L HA -0.215 4.125 4.340 -0.000 0.000 0.213 198 L C 2.543 179.424 176.870 0.019 0.000 1.072 198 L CA 1.416 56.185 54.840 -0.118 0.000 0.755 198 L CB -0.599 41.481 42.059 0.035 0.000 0.889 198 L HN -0.000 nan 8.230 nan 0.000 0.432 199 A N -0.158 122.681 122.820 0.031 0.000 2.084 199 A HA -0.236 4.084 4.320 -0.000 0.000 0.221 199 A C 2.280 179.903 177.584 0.065 0.000 1.161 199 A CA 2.324 54.395 52.037 0.058 0.000 0.653 199 A CB -0.866 18.147 19.000 0.023 0.000 0.802 199 A HN 0.595 nan 8.150 nan 0.000 0.457 200 T N -4.108 110.449 114.554 0.006 0.000 3.060 200 T HA 0.296 4.646 4.350 -0.000 0.000 0.249 200 T C 0.663 175.358 174.700 -0.009 0.000 1.079 200 T CA -0.243 61.861 62.100 0.006 0.000 1.013 200 T CB -0.330 68.521 68.868 -0.027 0.000 0.975 200 T HN 0.117 nan 8.240 nan 0.000 0.518 201 M N 3.010 122.549 119.600 -0.102 0.000 2.261 201 M HA 0.226 4.706 4.480 -0.000 0.000 0.350 201 M C 0.741 177.122 176.300 0.134 0.000 1.343 201 M CA 0.198 55.383 55.300 -0.193 0.000 1.003 201 M CB -0.218 31.908 32.600 -0.790 0.000 1.848 201 M HN 0.140 nan 8.290 nan 0.000 0.456 202 T N 4.312 118.933 114.554 0.113 0.000 2.847 202 T HA 0.284 4.634 4.350 -0.000 0.000 0.279 202 T C -1.542 173.297 174.700 0.231 0.000 0.984 202 T CA -1.589 60.594 62.100 0.139 0.000 0.988 202 T CB 0.930 69.821 68.868 0.038 0.000 1.040 202 T HN 0.414 nan 8.240 nan 0.000 0.528 203 P HA 0.007 nan 4.420 nan 0.000 0.221 203 P C 0.798 178.139 177.300 0.068 0.000 1.150 203 P CA 0.671 63.749 63.100 -0.036 0.000 0.800 203 P CB 0.197 31.692 31.700 -0.343 0.000 0.787 204 D N -0.625 119.792 120.400 0.029 0.000 2.144 204 D HA -0.133 4.507 4.640 -0.000 0.000 0.200 204 D C 1.979 178.289 176.300 0.017 0.000 0.978 204 D CA 1.094 55.101 54.000 0.012 0.000 0.833 204 D CB -0.442 40.361 40.800 0.005 0.000 0.961 204 D HN 0.297 nan 8.370 nan 0.000 0.470 205 Q N 0.044 119.894 119.800 0.084 0.000 2.224 205 Q HA 0.002 4.342 4.340 -0.000 0.000 0.203 205 Q C 1.903 178.003 176.000 0.166 0.000 0.970 205 Q CA 1.170 57.061 55.803 0.146 0.000 0.865 205 Q CB 0.065 28.915 28.738 0.186 0.000 0.922 205 Q HN 0.192 nan 8.270 nan 0.000 0.445 206 A N -0.462 122.452 122.820 0.156 0.000 2.081 206 A HA 0.011 4.331 4.320 -0.000 0.000 0.214 206 A C 1.072 178.572 177.584 -0.140 0.000 1.158 206 A CA 0.229 52.204 52.037 -0.104 0.000 0.724 206 A CB 0.335 19.416 19.000 0.135 0.000 0.826 206 A HN 0.399 nan 8.150 nan 0.000 0.463 207 C N 1.162 120.420 119.300 -0.070 0.000 3.188 207 C HA 0.486 4.946 4.460 -0.000 0.000 0.230 207 C C 1.275 176.159 174.990 -0.176 0.000 1.239 207 C CA -0.738 58.206 59.018 -0.125 0.000 1.494 207 C CB -1.052 26.635 27.740 -0.088 0.000 1.798 207 C HN 0.522 nan 8.230 nan 0.000 0.458 208 R N 0.661 120.983 120.500 -0.297 0.000 2.240 208 R HA 0.067 4.407 4.340 -0.000 0.000 0.203 208 R C -0.177 175.816 176.300 -0.512 0.000 1.011 208 R CA 0.715 56.558 56.100 -0.428 0.000 1.007 208 R CB -0.019 29.918 30.300 -0.605 0.000 0.911 208 R HN 0.766 nan 8.270 nan 0.000 0.468 209 H N 0.546 119.555 119.070 -0.101 0.000 2.336 209 H HA 0.271 4.827 4.556 -0.000 0.000 0.230 209 H C -2.335 172.878 175.328 -0.192 0.000 1.426 209 H CA -1.913 54.068 56.048 -0.112 0.000 1.359 209 H CB 0.503 30.210 29.762 -0.092 0.000 1.555 209 H HN -0.043 nan 8.280 nan 0.000 0.512 210 P HA -0.080 nan 4.420 nan 0.000 0.265 210 P C 0.018 176.995 177.300 -0.537 0.000 1.187 210 P CA 0.049 62.822 63.100 -0.545 0.000 0.766 210 P CB 0.638 31.796 31.700 -0.902 0.000 0.820 211 N N 2.154 120.534 118.700 -0.533 0.000 2.746 211 N HA 0.081 4.821 4.740 -0.000 0.000 0.250 211 N C 0.000 175.348 175.510 -0.271 0.000 1.146 211 N CA -0.391 52.481 53.050 -0.297 0.000 0.828 211 N CB 0.348 38.745 38.487 -0.148 0.000 1.158 211 N HN 0.411 nan 8.380 nan 0.000 0.519 212 W N 1.473 122.784 121.300 0.018 0.000 2.632 212 W HA -0.101 4.559 4.660 -0.000 0.000 0.248 212 W C 2.291 178.817 176.519 0.013 0.000 1.259 212 W CA 0.248 57.602 57.345 0.015 0.000 1.288 212 W CB 0.189 29.657 29.460 0.013 0.000 1.136 212 W HN 0.526 nan 8.180 nan 0.000 0.640 213 S N -0.559 115.237 115.700 0.161 0.000 2.446 213 S HA 0.004 4.474 4.470 -0.000 0.000 0.225 213 S C 1.530 176.171 174.600 0.069 0.000 1.016 213 S CA 0.702 58.967 58.200 0.107 0.000 0.943 213 S CB -0.255 62.987 63.200 0.071 0.000 0.786 213 S HN 0.308 nan 8.310 nan 0.000 0.508 214 M N 0.843 120.466 119.600 0.039 0.000 2.292 214 M HA 0.358 4.838 4.480 -0.000 0.000 0.286 214 M C 0.809 177.119 176.300 0.016 0.000 1.002 214 M CA 0.391 55.702 55.300 0.018 0.000 1.029 214 M CB 1.205 33.800 32.600 -0.009 0.000 1.537 214 M HN 0.498 nan 8.290 nan 0.000 0.543 215 G N 1.365 110.177 108.800 0.020 0.000 2.712 215 G HA2 -0.211 3.749 3.960 -0.000 0.000 0.686 215 G HA3 -0.211 3.749 3.960 -0.000 0.000 0.686 215 G C -0.146 174.708 174.900 -0.077 0.000 1.321 215 G CA -0.704 44.407 45.100 0.019 0.000 0.813 215 G HN 0.442 nan 8.290 nan 0.000 0.599 216 R N 0.474 120.917 120.500 -0.095 0.000 2.189 216 R HA 0.017 4.357 4.340 -0.000 0.000 0.223 216 R C 2.617 178.904 176.300 -0.022 0.000 1.092 216 R CA 1.325 57.353 56.100 -0.121 0.000 0.989 216 R CB -0.084 30.154 30.300 -0.104 0.000 0.876 216 R HN 0.627 nan 8.270 nan 0.000 0.457 217 K N 1.207 121.620 120.400 0.021 0.000 2.113 217 K HA -0.178 4.142 4.320 -0.000 0.000 0.208 217 K C 1.655 178.269 176.600 0.023 0.000 1.047 217 K CA 1.317 57.632 56.287 0.047 0.000 0.928 217 K CB 0.037 32.567 32.500 0.051 0.000 0.716 217 K HN 0.069 nan 8.250 nan 0.000 0.446 218 I N 1.204 121.770 120.570 -0.006 0.000 2.361 218 I HA -0.191 3.979 4.170 -0.000 0.000 0.251 218 I C 2.098 178.198 176.117 -0.028 0.000 1.133 218 I CA 1.190 62.479 61.300 -0.018 0.000 1.413 218 I CB -1.129 36.852 38.000 -0.032 0.000 1.073 218 I HN 0.152 nan 8.210 nan 0.000 0.424 219 S N 0.655 116.329 115.700 -0.043 0.000 2.387 219 S HA -0.063 4.407 4.470 -0.000 0.000 0.226 219 S C 2.247 176.824 174.600 -0.039 0.000 1.026 219 S CA 0.817 58.981 58.200 -0.061 0.000 0.972 219 S CB -0.189 62.957 63.200 -0.090 0.000 0.814 219 S HN 0.246 nan 8.310 nan 0.000 0.477 220 V N 2.366 122.297 119.914 0.027 0.000 2.358 220 V HA -0.159 3.961 4.120 -0.000 0.000 0.246 220 V C 1.881 178.024 176.094 0.083 0.000 1.047 220 V CA 1.718 64.078 62.300 0.100 0.000 1.035 220 V CB -0.739 31.194 31.823 0.183 0.000 0.658 220 V HN 0.330 nan 8.190 nan 0.000 0.452 221 D N -0.403 120.024 120.400 0.044 0.000 2.263 221 D HA -0.123 4.517 4.640 -0.000 0.000 0.208 221 D C 2.341 178.650 176.300 0.015 0.000 0.971 221 D CA 1.515 55.532 54.000 0.029 0.000 0.867 221 D CB -0.094 40.715 40.800 0.016 0.000 0.929 221 D HN 0.425 nan 8.370 nan 0.000 0.492 222 S N -0.584 115.110 115.700 -0.009 0.000 2.406 222 S HA 0.050 4.520 4.470 -0.000 0.000 0.224 222 S C 2.029 176.612 174.600 -0.030 0.000 1.030 222 S CA 0.878 59.054 58.200 -0.040 0.000 0.958 222 S CB -0.070 63.089 63.200 -0.069 0.000 0.811 222 S HN 0.193 nan 8.310 nan 0.000 0.489 223 A N 1.050 123.846 122.820 -0.040 0.000 1.908 223 A HA -0.120 4.200 4.320 -0.000 0.000 0.218 223 A C 2.420 180.208 177.584 0.339 0.000 1.181 223 A CA 2.528 54.529 52.037 -0.061 0.000 0.627 223 A CB -1.538 17.349 19.000 -0.188 0.000 0.818 223 A HN 0.763 nan 8.150 nan 0.000 0.445 224 T N -5.733 109.020 114.554 0.331 0.000 3.067 224 T HA 0.266 4.616 4.350 -0.000 0.000 0.257 224 T C 0.878 175.725 174.700 0.245 0.000 1.105 224 T CA 0.880 63.162 62.100 0.304 0.000 1.104 224 T CB -0.235 68.658 68.868 0.042 0.000 0.925 224 T HN 0.488 nan 8.240 nan 0.000 0.498 225 M N -1.316 118.338 119.600 0.089 0.000 2.976 225 M HA -0.182 4.298 4.480 -0.000 0.000 0.209 225 M C 0.964 177.253 176.300 -0.020 0.000 0.579 225 M CA 0.686 55.950 55.300 -0.060 0.000 0.783 225 M CB -1.551 30.864 32.600 -0.308 0.000 2.807 225 M HN 0.440 nan 8.290 nan 0.000 0.362 226 M N 1.738 121.345 119.600 0.012 0.000 2.296 226 M HA -0.104 4.376 4.480 -0.000 0.000 0.265 226 M C 1.694 178.003 176.300 0.015 0.000 1.064 226 M CA 2.669 57.974 55.300 0.009 0.000 1.109 226 M CB -0.234 32.370 32.600 0.006 0.000 1.396 226 M HN 0.519 nan 8.290 nan 0.000 0.430 227 N N -0.029 118.673 118.700 0.004 0.000 2.084 227 N HA -0.232 4.508 4.740 -0.000 0.000 0.190 227 N C 1.651 177.168 175.510 0.012 0.000 1.030 227 N CA 1.775 54.827 53.050 0.004 0.000 0.849 227 N CB -0.758 37.719 38.487 -0.016 0.000 1.012 227 N HN 0.273 nan 8.380 nan 0.000 0.423 228 K N 0.615 121.011 120.400 -0.007 0.000 2.211 228 K HA 0.100 4.420 4.320 -0.000 0.000 0.203 228 K C 1.951 178.593 176.600 0.069 0.000 1.050 228 K CA 1.110 57.404 56.287 0.012 0.000 0.945 228 K CB -0.827 31.648 32.500 -0.041 0.000 0.732 228 K HN 0.371 nan 8.250 nan 0.000 0.451 229 G N 0.595 109.422 108.800 0.046 0.000 2.414 229 G HA2 -0.185 3.775 3.960 -0.000 0.000 0.215 229 G HA3 -0.185 3.775 3.960 -0.000 0.000 0.215 229 G C 1.425 176.416 174.900 0.152 0.000 1.188 229 G CA 0.786 45.923 45.100 0.062 0.000 0.783 229 G HN 0.273 nan 8.290 nan 0.000 0.537 230 L N 0.261 121.557 121.223 0.121 0.000 2.079 230 L HA -0.098 4.242 4.340 -0.000 0.000 0.210 230 L C 2.843 179.834 176.870 0.201 0.000 1.081 230 L CA 1.336 56.266 54.840 0.149 0.000 0.752 230 L CB -0.521 41.598 42.059 0.100 0.000 0.896 230 L HN 0.314 nan 8.230 nan 0.000 0.433 231 E N -0.635 119.679 120.200 0.191 0.000 2.077 231 E HA -0.267 4.083 4.350 -0.000 0.000 0.193 231 E C 2.032 178.838 176.600 0.344 0.000 0.989 231 E CA 1.438 58.005 56.400 0.277 0.000 0.800 231 E CB -0.229 29.535 29.700 0.108 0.000 0.746 231 E HN 0.466 nan 8.360 nan 0.000 0.452 232 Y N 1.342 121.716 120.300 0.123 0.000 2.128 232 Y HA -0.254 4.296 4.550 0.000 0.000 0.284 232 Y C 1.970 177.853 175.900 -0.029 0.000 1.154 232 Y CA 1.624 59.748 58.100 0.039 0.000 1.149 232 Y CB -0.124 38.335 38.460 -0.003 0.000 0.976 232 Y HN -0.056 nan 8.280 nan 0.000 0.505 233 I N 0.307 121.016 120.570 0.232 0.000 2.179 233 I HA -0.290 3.880 4.170 -0.000 0.000 0.242 233 I C 2.234 178.425 176.117 0.123 0.000 1.088 233 I CA 1.807 63.231 61.300 0.207 0.000 1.357 233 I CB -0.435 37.821 38.000 0.428 0.000 1.051 233 I HN 0.307 nan 8.210 nan 0.000 0.409 234 E N 0.972 121.266 120.200 0.156 0.000 2.058 234 E HA -0.246 4.104 4.350 -0.000 0.000 0.194 234 E C 2.347 178.833 176.600 -0.191 0.000 0.997 234 E CA 1.469 57.910 56.400 0.069 0.000 0.801 234 E CB -0.275 29.504 29.700 0.132 0.000 0.746 234 E HN 0.520 nan 8.360 nan 0.000 0.450 235 A N 1.572 124.257 122.820 -0.225 0.000 1.883 235 A HA -0.239 4.081 4.320 -0.000 0.000 0.217 235 A C 2.062 179.529 177.584 -0.195 0.000 1.186 235 A CA 1.426 53.367 52.037 -0.159 0.000 0.624 235 A CB -0.439 18.593 19.000 0.052 0.000 0.822 235 A HN 0.066 nan 8.150 nan 0.000 0.444 236 R N -1.579 118.645 120.500 -0.460 0.000 2.091 236 R HA -0.213 4.127 4.340 -0.000 0.000 0.238 236 R C 2.082 178.125 176.300 -0.427 0.000 1.136 236 R CA 1.755 57.453 56.100 -0.670 0.000 0.959 236 R CB -0.524 28.888 30.300 -1.479 0.000 0.856 236 R HN 0.821 nan 8.270 nan 0.000 0.437 237 W N 0.392 121.603 121.300 -0.148 0.000 2.408 237 W HA -0.136 4.524 4.660 0.000 0.000 0.311 237 W C 2.133 178.485 176.519 -0.279 0.000 1.190 237 W CA -0.331 56.947 57.345 -0.112 0.000 1.321 237 W CB -0.416 29.023 29.460 -0.034 0.000 1.143 237 W HN -0.005 nan 8.180 nan 0.000 0.501 238 L N -0.624 120.490 121.223 -0.183 0.000 1.990 238 L HA -0.202 4.138 4.340 -0.000 0.000 0.213 238 L C 1.742 178.245 176.870 -0.610 0.000 1.072 238 L CA 1.919 56.426 54.840 -0.555 0.000 0.755 238 L CB -1.532 39.869 42.059 -1.097 0.000 0.889 238 L HN -0.003 nan 8.230 nan 0.000 0.432 239 F N -1.310 118.561 119.950 -0.132 0.000 2.765 239 F HA 0.171 4.698 4.527 -0.000 0.000 0.302 239 F C 1.007 176.702 175.800 -0.175 0.000 1.111 239 F CA 0.051 57.967 58.000 -0.141 0.000 1.359 239 F CB -0.510 38.398 39.000 -0.152 0.000 1.097 239 F HN 0.204 nan 8.300 nan 0.000 0.577 240 N N 1.185 119.815 118.700 -0.115 0.000 2.727 240 N HA -0.212 4.528 4.740 -0.000 0.000 0.251 240 N C -0.721 174.699 175.510 -0.150 0.000 1.040 240 N CA 0.565 53.502 53.050 -0.189 0.000 0.712 240 N CB -0.871 37.481 38.487 -0.225 0.000 0.912 240 N HN 0.353 nan 8.380 nan 0.000 0.545 241 A N 0.311 123.013 122.820 -0.197 0.000 2.317 241 A HA 0.709 5.029 4.320 -0.000 0.000 0.327 241 A C 0.659 178.070 177.584 -0.287 0.000 1.178 241 A CA 0.064 51.974 52.037 -0.211 0.000 0.817 241 A CB 0.926 19.802 19.000 -0.206 0.000 1.189 241 A HN 0.816 nan 8.150 nan 0.000 0.489 242 S N 1.384 116.966 115.700 -0.196 0.000 2.661 242 S HA 0.513 4.983 4.470 -0.000 0.000 0.265 242 S C 1.377 175.869 174.600 -0.179 0.000 1.225 242 S CA -0.009 58.091 58.200 -0.167 0.000 0.986 242 S CB 0.925 64.074 63.200 -0.085 0.000 1.008 242 S HN 1.661 nan 8.310 nan 0.000 0.565 243 A N 1.051 123.809 122.820 -0.104 0.000 1.972 243 A HA -0.042 4.278 4.320 -0.000 0.000 0.219 243 A C 2.328 179.908 177.584 -0.006 0.000 1.169 243 A CA 1.896 53.919 52.037 -0.024 0.000 0.635 243 A CB -1.466 17.558 19.000 0.040 0.000 0.810 243 A HN 1.315 nan 8.150 nan 0.000 0.446 244 S N -1.325 114.360 115.700 -0.026 0.000 2.603 244 S HA 0.019 4.489 4.470 -0.000 0.000 0.220 244 S C 1.414 175.986 174.600 -0.048 0.000 0.967 244 S CA 0.702 58.889 58.200 -0.021 0.000 0.920 244 S CB -0.138 63.051 63.200 -0.018 0.000 0.773 244 S HN 0.659 nan 8.310 nan 0.000 0.529 245 Q N -0.025 119.726 119.800 -0.081 0.000 2.319 245 Q HA 0.334 4.674 4.340 -0.000 0.000 0.202 245 Q C -0.221 175.705 176.000 -0.123 0.000 0.896 245 Q CA 0.151 55.889 55.803 -0.109 0.000 0.942 245 Q CB 0.245 28.907 28.738 -0.127 0.000 1.083 245 Q HN 0.484 nan 8.270 nan 0.000 0.510 246 M N 0.632 120.174 119.600 -0.096 0.000 2.423 246 M HA 0.377 4.857 4.480 -0.000 0.000 0.335 246 M C -0.698 175.614 176.300 0.019 0.000 1.177 246 M CA 0.068 55.327 55.300 -0.068 0.000 1.038 246 M CB 1.675 34.225 32.600 -0.082 0.000 1.641 246 M HN -0.051 nan 8.290 nan 0.000 0.455 247 E N 1.089 121.307 120.200 0.029 0.000 2.321 247 E HA 0.534 4.884 4.350 -0.000 0.000 0.278 247 E C -1.583 175.060 176.600 0.073 0.000 0.902 247 E CA -0.659 55.767 56.400 0.043 0.000 0.758 247 E CB 3.096 32.791 29.700 -0.007 0.000 1.213 247 E HN 0.321 nan 8.360 nan 0.000 0.426 248 V N 4.123 124.090 119.914 0.088 0.000 2.407 248 V HA 0.411 4.531 4.120 -0.000 0.000 0.291 248 V C -0.415 175.719 176.094 0.066 0.000 1.018 248 V CA -0.533 61.822 62.300 0.091 0.000 0.842 248 V CB 1.110 33.002 31.823 0.114 0.000 0.996 248 V HN 0.525 nan 8.190 nan 0.000 0.426 249 L N 5.168 126.435 121.223 0.074 0.000 2.330 249 L HA 0.633 4.973 4.340 -0.000 0.000 0.271 249 L C -0.534 176.404 176.870 0.113 0.000 1.013 249 L CA -0.654 54.248 54.840 0.102 0.000 0.816 249 L CB 2.306 44.448 42.059 0.137 0.000 1.287 249 L HN 0.453 nan 8.230 nan 0.000 0.435 250 I N 1.540 122.184 120.570 0.122 0.000 2.336 250 I HA 0.193 4.363 4.170 -0.000 0.000 0.292 250 I C -0.878 175.319 176.117 0.135 0.000 0.991 250 I CA -0.430 60.923 61.300 0.088 0.000 1.227 250 I CB 1.168 39.205 38.000 0.062 0.000 1.366 250 I HN 0.543 nan 8.210 nan 0.000 0.466 251 H N 8.551 127.599 119.070 -0.036 0.000 2.716 251 H HA 0.363 4.919 4.556 -0.000 0.000 0.260 251 H C -2.400 172.836 175.328 -0.153 0.000 1.280 251 H CA -2.250 53.692 56.048 -0.178 0.000 1.506 251 H CB 1.290 30.980 29.762 -0.121 0.000 1.514 251 H HN 0.219 nan 8.280 nan 0.000 0.502 252 P HA -0.213 nan 4.420 nan 0.000 0.216 252 P C 1.069 178.128 177.300 -0.402 0.000 1.154 252 P CA 1.381 64.310 63.100 -0.286 0.000 0.865 252 P CB 0.512 32.101 31.700 -0.184 0.000 0.789 253 Q N -1.138 118.284 119.800 -0.630 0.000 2.119 253 Q HA 0.003 4.343 4.340 -0.000 0.000 0.201 253 Q C 1.034 176.759 176.000 -0.459 0.000 0.972 253 Q CA 1.187 56.693 55.803 -0.494 0.000 0.847 253 Q CB -0.858 27.633 28.738 -0.412 0.000 0.903 253 Q HN 0.025 nan 8.270 nan 0.000 0.433 254 S N -1.827 113.439 115.700 -0.724 0.000 3.695 254 S HA -0.129 4.341 4.470 -0.000 0.000 0.310 254 S C 0.763 175.335 174.600 -0.046 0.000 1.166 254 S CA 0.399 58.489 58.200 -0.184 0.000 0.882 254 S CB -1.693 61.459 63.200 -0.081 0.000 0.949 254 S HN 0.221 nan 8.310 nan 0.000 0.540 255 V N 0.370 120.339 119.914 0.092 0.000 2.331 255 V HA 0.130 4.250 4.120 -0.000 0.000 0.242 255 V C 1.308 177.250 176.094 -0.254 0.000 1.034 255 V CA 1.210 63.467 62.300 -0.071 0.000 1.027 255 V CB -0.078 31.736 31.823 -0.014 0.000 0.667 255 V HN 0.606 nan 8.190 nan 0.000 0.457 256 I N 0.840 121.381 120.570 -0.049 0.000 2.556 256 I HA 0.048 4.218 4.170 -0.000 0.000 0.284 256 I C 1.234 177.271 176.117 -0.134 0.000 1.114 256 I CA 0.121 61.303 61.300 -0.196 0.000 1.418 256 I CB 0.519 38.368 38.000 -0.251 0.000 1.394 256 I HN 0.354 nan 8.210 nan 0.000 0.552 257 H N 3.385 122.489 119.070 0.058 0.000 2.592 257 H HA 0.357 4.913 4.556 -0.000 0.000 0.265 257 H C 0.079 175.428 175.328 0.034 0.000 0.955 257 H CA 0.057 56.134 56.048 0.049 0.000 1.175 257 H CB 0.842 30.618 29.762 0.023 0.000 1.433 257 H HN 0.605 nan 8.280 nan 0.000 0.537 258 S N -0.679 115.088 115.700 0.111 0.000 2.732 258 S HA 0.268 4.738 4.470 -0.000 0.000 0.276 258 S C -1.190 173.414 174.600 0.007 0.000 0.917 258 S CA -0.760 57.473 58.200 0.054 0.000 0.985 258 S CB 0.753 63.986 63.200 0.055 0.000 1.244 258 S HN 0.129 nan 8.310 nan 0.000 0.458 259 M N 1.119 120.698 119.600 -0.035 0.000 2.704 259 M HA 0.782 5.262 4.480 -0.000 0.000 0.284 259 M C -1.461 174.774 176.300 -0.109 0.000 1.275 259 M CA -0.926 54.338 55.300 -0.059 0.000 0.811 259 M CB 2.019 34.578 32.600 -0.070 0.000 1.741 259 M HN 0.338 nan 8.290 nan 0.000 0.458 260 V N 0.927 120.783 119.914 -0.098 0.000 2.577 260 V HA 0.521 4.641 4.120 -0.000 0.000 0.303 260 V C -0.789 175.199 176.094 -0.177 0.000 1.042 260 V CA -0.668 61.515 62.300 -0.194 0.000 0.872 260 V CB 2.058 33.747 31.823 -0.224 0.000 0.998 260 V HN 0.748 nan 8.190 nan 0.000 0.423 261 R N 2.823 123.165 120.500 -0.263 0.000 2.368 261 R HA 0.600 4.940 4.340 -0.000 0.000 0.302 261 R C -1.663 174.432 176.300 -0.341 0.000 1.002 261 R CA -0.329 55.664 56.100 -0.179 0.000 0.929 261 R CB 1.056 31.274 30.300 -0.137 0.000 1.073 261 R HN 0.658 nan 8.270 nan 0.000 0.464 262 Y N 1.134 121.395 120.300 -0.065 0.000 2.549 262 Y HA 0.137 4.687 4.550 -0.000 0.000 0.339 262 Y C 1.345 177.219 175.900 -0.044 0.000 1.053 262 Y CA -0.589 57.479 58.100 -0.053 0.000 1.105 262 Y CB 1.955 40.386 38.460 -0.049 0.000 1.258 262 Y HN 0.615 nan 8.280 nan 0.000 0.478 263 Q N 0.429 120.304 119.800 0.126 0.000 2.096 263 Q HA -0.256 4.084 4.340 -0.000 0.000 0.208 263 Q C 1.004 177.035 176.000 0.052 0.000 0.993 263 Q CA 2.255 58.095 55.803 0.061 0.000 0.862 263 Q CB -0.187 28.584 28.738 0.054 0.000 0.915 263 Q HN 0.840 nan 8.270 nan 0.000 0.416 264 D N -1.890 118.549 120.400 0.066 0.000 2.371 264 D HA -0.001 4.639 4.640 -0.000 0.000 0.221 264 D C 1.126 177.438 176.300 0.021 0.000 0.986 264 D CA 0.991 55.008 54.000 0.028 0.000 0.899 264 D CB 0.054 40.858 40.800 0.006 0.000 0.902 264 D HN 0.379 nan 8.370 nan 0.000 0.530 265 G N -0.079 108.745 108.800 0.040 0.000 2.284 265 G HA2 -0.286 3.674 3.960 -0.000 0.000 0.216 265 G HA3 -0.286 3.674 3.960 -0.000 0.000 0.216 265 G C 0.523 175.438 174.900 0.025 0.000 1.009 265 G CA 0.104 45.216 45.100 0.020 0.000 0.625 265 G HN 0.858 nan 8.290 nan 0.000 0.501 266 S N -0.088 115.629 115.700 0.029 0.000 2.563 266 S HA 0.534 5.004 4.470 -0.000 0.000 0.284 266 S C 0.027 174.681 174.600 0.089 0.000 1.331 266 S CA 0.333 58.539 58.200 0.012 0.000 1.047 266 S CB 2.079 65.243 63.200 -0.059 0.000 0.859 266 S HN 1.272 nan 8.310 nan 0.000 0.514 267 V N 3.574 123.517 119.914 0.048 0.000 2.638 267 V HA 0.426 4.546 4.120 -0.000 0.000 0.306 267 V C -0.267 175.858 176.094 0.053 0.000 1.052 267 V CA -0.769 61.576 62.300 0.075 0.000 0.885 267 V CB 1.455 33.267 31.823 -0.018 0.000 0.999 267 V HN 0.889 nan 8.190 nan 0.000 0.424 268 L N 4.013 125.305 121.223 0.115 0.000 2.309 268 L HA 0.944 5.284 4.340 -0.000 0.000 0.282 268 L C 0.187 177.077 176.870 0.033 0.000 1.036 268 L CA -0.387 54.494 54.840 0.068 0.000 0.806 268 L CB 1.746 43.874 42.059 0.115 0.000 1.220 268 L HN 0.777 nan 8.230 nan 0.000 0.429 269 A N 2.675 125.505 122.820 0.017 0.000 2.498 269 A HA 0.632 4.952 4.320 -0.000 0.000 0.298 269 A C -1.439 176.164 177.584 0.032 0.000 1.075 269 A CA -0.549 51.494 52.037 0.010 0.000 0.714 269 A CB 2.269 21.263 19.000 -0.011 0.000 1.299 269 A HN 0.582 nan 8.150 nan 0.000 0.407 270 Q N 1.649 121.474 119.800 0.043 0.000 2.322 270 Q HA 0.638 4.978 4.340 -0.000 0.000 0.265 270 Q C -1.540 174.492 176.000 0.054 0.000 0.985 270 Q CA -0.284 55.562 55.803 0.072 0.000 0.849 270 Q CB 1.160 29.952 28.738 0.090 0.000 1.274 270 Q HN 0.746 nan 8.270 nan 0.000 0.449 271 L N 1.243 122.493 121.223 0.044 0.000 2.299 271 L HA 0.982 5.322 4.340 -0.000 0.000 0.268 271 L C 0.384 177.251 176.870 -0.005 0.000 1.012 271 L CA -1.015 53.778 54.840 -0.079 0.000 0.816 271 L CB 1.971 44.034 42.059 0.007 0.000 1.355 271 L HN 0.814 nan 8.230 nan 0.000 0.457 272 G N -0.391 108.350 108.800 -0.099 0.000 2.345 272 G HA2 0.056 4.016 3.960 -0.000 0.000 0.310 272 G HA3 0.056 4.016 3.960 -0.000 0.000 0.310 272 G C -1.468 173.506 174.900 0.122 0.000 1.476 272 G CA -0.848 44.295 45.100 0.072 0.000 0.978 272 G HN 0.364 nan 8.290 nan 0.000 0.656 273 E N 0.573 120.812 120.200 0.066 0.000 2.438 273 E HA 0.190 4.540 4.350 -0.000 0.000 0.261 273 E C -1.903 174.760 176.600 0.105 0.000 1.103 273 E CA -0.518 55.907 56.400 0.043 0.000 0.959 273 E CB 0.905 30.610 29.700 0.009 0.000 0.958 273 E HN 0.317 nan 8.360 nan 0.000 0.447 274 P HA 0.228 nan 4.420 nan 0.000 0.288 274 P C -0.864 176.426 177.300 -0.016 0.000 1.363 274 P CA 0.030 63.150 63.100 0.034 0.000 0.837 274 P CB 0.685 32.399 31.700 0.024 0.000 0.981 275 D N 4.390 124.765 120.400 -0.042 0.000 2.726 275 D HA 0.074 4.714 4.640 -0.000 0.000 0.203 275 D C 0.917 177.177 176.300 -0.066 0.000 1.297 275 D CA -0.349 53.624 54.000 -0.045 0.000 0.863 275 D CB 1.549 42.332 40.800 -0.028 0.000 1.669 275 D HN -0.063 nan 8.370 nan 0.000 0.561 276 M N 2.460 122.019 119.600 -0.068 0.000 2.549 276 M HA 0.002 4.482 4.480 -0.000 0.000 0.260 276 M C 1.748 178.008 176.300 -0.067 0.000 1.076 276 M CA 0.916 56.171 55.300 -0.075 0.000 1.090 276 M CB -0.690 31.868 32.600 -0.069 0.000 1.418 276 M HN 0.394 nan 8.290 nan 0.000 0.486 277 R N -0.898 119.565 120.500 -0.062 0.000 2.189 277 R HA -0.061 4.279 4.340 -0.000 0.000 0.223 277 R C 2.028 178.301 176.300 -0.045 0.000 1.092 277 R CA 1.442 57.502 56.100 -0.068 0.000 0.989 277 R CB -0.366 29.881 30.300 -0.088 0.000 0.876 277 R HN 0.362 nan 8.270 nan 0.000 0.457 278 T N 1.518 116.055 114.554 -0.029 0.000 2.639 278 T HA -0.069 4.281 4.350 -0.000 0.000 0.261 278 T C -1.055 173.664 174.700 0.030 0.000 1.053 278 T CA 1.103 63.209 62.100 0.010 0.000 1.158 278 T CB -1.052 67.826 68.868 0.016 0.000 0.863 278 T HN 0.194 nan 8.240 nan 0.000 0.413 279 P HA -0.057 nan 4.420 nan 0.000 0.216 279 P C 1.572 178.893 177.300 0.034 0.000 1.153 279 P CA 1.230 64.337 63.100 0.012 0.000 0.858 279 P CB -0.293 31.374 31.700 -0.055 0.000 0.789 280 I N -0.102 120.452 120.570 -0.025 0.000 2.226 280 I HA -0.230 3.940 4.170 -0.000 0.000 0.245 280 I C 2.603 178.679 176.117 -0.069 0.000 1.100 280 I CA 1.597 62.859 61.300 -0.064 0.000 1.374 280 I CB -0.776 37.169 38.000 -0.091 0.000 1.057 280 I HN -0.079 nan 8.210 nan 0.000 0.413 281 A N -0.033 122.768 122.820 -0.032 0.000 1.968 281 A HA -0.267 4.053 4.320 -0.000 0.000 0.217 281 A C 2.155 179.762 177.584 0.039 0.000 1.169 281 A CA 1.837 53.862 52.037 -0.019 0.000 0.638 281 A CB -0.910 18.099 19.000 0.015 0.000 0.812 281 A HN 0.568 nan 8.150 nan 0.000 0.446 282 H N 0.908 119.987 119.070 0.016 0.000 2.319 282 H HA -0.145 4.411 4.556 0.000 0.000 0.299 282 H C 2.278 177.649 175.328 0.073 0.000 1.092 282 H CA 3.014 59.103 56.048 0.070 0.000 1.302 282 H CB -0.419 29.382 29.762 0.065 0.000 1.373 282 H HN 0.478 nan 8.280 nan 0.000 0.497 283 T N -1.914 112.542 114.554 -0.163 0.000 2.821 283 T HA -0.154 4.196 4.350 -0.000 0.000 0.267 283 T C 2.203 176.830 174.700 -0.121 0.000 1.046 283 T CA 1.509 63.458 62.100 -0.253 0.000 1.139 283 T CB -0.365 68.384 68.868 -0.197 0.000 0.871 283 T HN 0.344 nan 8.240 nan 0.000 0.454 284 M N 1.050 120.589 119.600 -0.102 0.000 2.175 284 M HA 0.132 4.612 4.480 -0.000 0.000 0.264 284 M C 2.671 179.077 176.300 0.176 0.000 1.063 284 M CA 1.731 56.981 55.300 -0.082 0.000 1.119 284 M CB -0.274 32.081 32.600 -0.407 0.000 1.377 284 M HN 0.509 nan 8.290 nan 0.000 0.415 285 A N -1.379 121.527 122.820 0.143 0.000 2.220 285 A HA -0.003 4.317 4.320 -0.000 0.000 0.211 285 A C 0.348 177.982 177.584 0.084 0.000 1.176 285 A CA -0.521 51.607 52.037 0.152 0.000 0.834 285 A CB -0.477 18.580 19.000 0.094 0.000 0.868 285 A HN 0.611 nan 8.150 nan 0.000 0.488 286 W N 2.603 123.808 121.300 -0.157 0.000 2.480 286 W HA 0.069 4.729 4.660 -0.000 0.000 0.337 286 W C -1.618 174.881 176.519 -0.033 0.000 1.201 286 W CA -0.133 57.117 57.345 -0.157 0.000 1.309 286 W CB 0.756 30.055 29.460 -0.267 0.000 1.168 286 W HN 0.121 nan 8.180 nan 0.000 0.566 287 P HA -0.014 nan 4.420 nan 0.000 0.253 287 P C -0.538 176.587 177.300 -0.293 0.000 1.260 287 P CA 0.613 63.157 63.100 -0.927 0.000 0.800 287 P CB 0.135 31.213 31.700 -1.037 0.000 1.162 288 N N 0.475 119.082 118.700 -0.155 0.000 2.671 288 N HA 0.320 5.060 4.740 -0.000 0.000 0.303 288 N C 0.412 175.923 175.510 0.002 0.000 1.277 288 N CA -0.565 52.445 53.050 -0.066 0.000 0.933 288 N CB 1.186 39.622 38.487 -0.085 0.000 1.190 288 N HN -0.111 nan 8.380 nan 0.000 0.600 289 R N -0.211 120.304 120.500 0.026 0.000 2.875 289 R HA 0.733 5.073 4.340 -0.000 0.000 0.251 289 R C -0.780 175.553 176.300 0.055 0.000 1.123 289 R CA -0.887 55.255 56.100 0.070 0.000 1.064 289 R CB 1.155 31.513 30.300 0.097 0.000 1.205 289 R HN 0.316 nan 8.270 nan 0.000 0.503 290 V N 0.624 120.596 119.914 0.096 0.000 3.147 290 V HA 0.162 4.282 4.120 -0.000 0.000 0.299 290 V C -0.887 175.290 176.094 0.139 0.000 1.302 290 V CA -0.948 61.429 62.300 0.129 0.000 1.015 290 V CB 3.026 34.953 31.823 0.173 0.000 1.086 290 V HN 0.795 nan 8.190 nan 0.000 0.437 291 N N 1.473 120.274 118.700 0.167 0.000 2.508 291 N HA 0.314 5.054 4.740 -0.000 0.000 0.264 291 N C 0.637 176.209 175.510 0.103 0.000 1.216 291 N CA 0.901 54.042 53.050 0.151 0.000 0.943 291 N CB 1.418 40.025 38.487 0.199 0.000 1.113 291 N HN 0.758 nan 8.380 nan 0.000 0.447 292 S N 0.454 116.147 115.700 -0.010 0.000 2.817 292 S HA 0.298 4.768 4.470 -0.000 0.000 0.262 292 S C 1.158 175.494 174.600 -0.439 0.000 1.051 292 S CA 0.194 58.260 58.200 -0.222 0.000 1.185 292 S CB 0.014 63.150 63.200 -0.107 0.000 1.152 292 S HN 0.937 nan 8.310 nan 0.000 0.653 293 G N 1.145 109.833 108.800 -0.187 0.000 2.176 293 G HA2 -0.250 3.710 3.960 -0.000 0.000 0.253 293 G HA3 -0.250 3.710 3.960 -0.000 0.000 0.253 293 G C 0.087 174.981 174.900 -0.010 0.000 0.979 293 G CA 0.009 45.085 45.100 -0.040 0.000 0.641 293 G HN 0.796 nan 8.290 nan 0.000 0.530 294 V N 1.868 121.764 119.914 -0.029 0.000 2.637 294 V HA 0.271 4.391 4.120 -0.000 0.000 0.296 294 V C 1.267 177.373 176.094 0.021 0.000 1.046 294 V CA 0.304 62.601 62.300 -0.005 0.000 1.066 294 V CB 1.497 33.316 31.823 -0.006 0.000 0.968 294 V HN 0.521 nan 8.190 nan 0.000 0.483 295 K N 6.532 126.944 120.400 0.019 0.000 2.484 295 K HA 0.114 4.434 4.320 -0.000 0.000 0.280 295 K C -2.383 174.233 176.600 0.027 0.000 1.013 295 K CA -0.948 55.353 56.287 0.023 0.000 1.029 295 K CB 0.456 32.963 32.500 0.011 0.000 0.902 295 K HN 0.397 nan 8.250 nan 0.000 0.481 296 P HA -0.014 nan 4.420 nan 0.000 0.271 296 P C -0.645 176.672 177.300 0.029 0.000 1.216 296 P CA -0.320 62.811 63.100 0.052 0.000 0.771 296 P CB 0.531 32.272 31.700 0.067 0.000 0.864 297 L N 3.565 124.798 121.223 0.016 0.000 2.500 297 L HA 0.042 4.382 4.340 -0.000 0.000 0.272 297 L C 0.347 177.160 176.870 -0.095 0.000 1.149 297 L CA 0.337 55.116 54.840 -0.102 0.000 0.897 297 L CB -0.001 41.928 42.059 -0.217 0.000 1.178 297 L HN 0.382 nan 8.230 nan 0.000 0.473 298 D N 4.782 125.117 120.400 -0.107 0.000 2.411 298 D HA 0.044 4.684 4.640 -0.000 0.000 0.225 298 D C 0.671 176.922 176.300 -0.082 0.000 1.156 298 D CA -0.222 53.768 54.000 -0.016 0.000 0.874 298 D CB 0.592 41.390 40.800 -0.004 0.000 1.034 298 D HN 0.330 nan 8.370 nan 0.000 0.502 299 F N 1.502 121.459 119.950 0.011 0.000 2.699 299 F HA -0.031 4.496 4.527 -0.000 0.000 0.298 299 F C 2.354 178.159 175.800 0.007 0.000 1.154 299 F CA 0.126 58.131 58.000 0.009 0.000 1.457 299 F CB -0.000 39.006 39.000 0.011 0.000 1.106 299 F HN 0.454 nan 8.300 nan 0.000 0.585 300 C N -0.437 118.948 119.300 0.142 0.000 2.594 300 C HA 0.070 4.530 4.460 -0.000 0.000 0.265 300 C C 1.745 176.760 174.990 0.042 0.000 1.351 300 C CA 0.190 59.260 59.018 0.087 0.000 1.744 300 C CB -0.612 27.170 27.740 0.069 0.000 1.890 300 C HN 0.118 nan 8.230 nan 0.000 0.551 301 K N 0.951 121.359 120.400 0.014 0.000 2.618 301 K HA 0.393 4.713 4.320 -0.000 0.000 0.207 301 K C -0.375 176.202 176.600 -0.038 0.000 1.058 301 K CA 0.208 56.487 56.287 -0.013 0.000 1.086 301 K CB 0.136 32.624 32.500 -0.021 0.000 0.827 301 K HN 0.456 nan 8.250 nan 0.000 0.481 302 L N 1.380 122.582 121.223 -0.035 0.000 2.325 302 L HA 0.296 4.636 4.340 -0.000 0.000 0.279 302 L C 0.539 177.389 176.870 -0.033 0.000 1.054 302 L CA -0.662 54.145 54.840 -0.056 0.000 0.804 302 L CB 1.452 43.468 42.059 -0.071 0.000 1.200 302 L HN 0.010 nan 8.230 nan 0.000 0.436 303 S N 1.073 116.743 115.700 -0.050 0.000 2.592 303 S HA 0.548 5.018 4.470 -0.000 0.000 0.271 303 S C 0.245 174.825 174.600 -0.034 0.000 1.326 303 S CA -0.951 57.224 58.200 -0.043 0.000 1.024 303 S CB 1.339 64.502 63.200 -0.063 0.000 0.921 303 S HN 0.713 nan 8.310 nan 0.000 0.527 304 A N 2.071 124.879 122.820 -0.021 0.000 2.561 304 A HA 0.290 4.610 4.320 -0.000 0.000 0.234 304 A C 0.173 177.738 177.584 -0.030 0.000 1.055 304 A CA -0.197 51.837 52.037 -0.006 0.000 0.756 304 A CB -0.525 18.475 19.000 0.000 0.000 0.986 304 A HN 0.793 nan 8.150 nan 0.000 0.505 305 L N 2.643 123.865 121.223 -0.001 0.000 2.292 305 L HA 0.517 4.856 4.340 -0.000 0.000 0.284 305 L C 0.686 177.461 176.870 -0.159 0.000 1.065 305 L CA -0.255 54.557 54.840 -0.047 0.000 0.806 305 L CB 1.145 43.238 42.059 0.056 0.000 1.175 305 L HN 0.915 nan 8.230 nan 0.000 0.431 306 T N -0.904 113.439 114.554 -0.351 0.000 2.906 306 T HA 0.764 5.114 4.350 -0.000 0.000 0.295 306 T C -0.765 173.578 174.700 -0.594 0.000 1.061 306 T CA -0.688 61.231 62.100 -0.301 0.000 1.000 306 T CB 1.775 70.579 68.868 -0.107 0.000 1.103 306 T HN 0.169 nan 8.240 nan 0.000 0.486 307 F N 0.013 120.019 119.950 0.093 0.000 2.588 307 F HA 0.890 5.417 4.527 -0.000 0.000 0.314 307 F C 0.079 175.907 175.800 0.048 0.000 1.069 307 F CA -0.983 57.064 58.000 0.079 0.000 0.931 307 F CB 2.398 41.419 39.000 0.035 0.000 1.260 307 F HN 1.103 nan 8.300 nan 0.000 0.465 308 A N 0.941 123.892 122.820 0.218 0.000 2.565 308 A HA 0.753 5.073 4.320 -0.000 0.000 0.298 308 A C -1.263 176.381 177.584 0.101 0.000 1.062 308 A CA -0.560 51.554 52.037 0.128 0.000 0.723 308 A CB 0.610 19.664 19.000 0.091 0.000 1.282 308 A HN 1.334 nan 8.150 nan 0.000 0.400 309 A N 3.596 126.453 122.820 0.062 0.000 2.511 309 A HA 0.617 4.937 4.320 -0.000 0.000 0.242 309 A C -1.842 175.761 177.584 0.031 0.000 1.069 309 A CA -0.621 51.432 52.037 0.027 0.000 0.763 309 A CB -0.549 18.442 19.000 -0.016 0.000 1.001 309 A HN 0.625 nan 8.150 nan 0.000 0.498 310 P HA 0.287 nan 4.420 nan 0.000 0.277 310 P C -1.144 176.166 177.300 0.015 0.000 1.240 310 P CA -0.393 62.786 63.100 0.131 0.000 0.798 310 P CB 0.928 32.716 31.700 0.146 0.000 0.979 311 D N 1.445 121.903 120.400 0.097 0.000 2.280 311 D HA 0.117 4.757 4.640 -0.000 0.000 0.236 311 D C 1.129 177.460 176.300 0.052 0.000 1.082 311 D CA -0.289 53.680 54.000 -0.053 0.000 0.834 311 D CB 0.740 41.507 40.800 -0.055 0.000 1.100 311 D HN 0.417 nan 8.370 nan 0.000 0.486 312 Y N 0.846 121.175 120.300 0.049 0.000 2.315 312 Y HA -0.229 4.321 4.550 -0.000 0.000 0.288 312 Y C 2.192 178.083 175.900 -0.014 0.000 1.154 312 Y CA 0.424 58.544 58.100 0.033 0.000 1.229 312 Y CB 0.236 38.702 38.460 0.011 0.000 0.980 312 Y HN 0.388 nan 8.280 nan 0.000 0.540 313 D N 0.565 121.021 120.400 0.093 0.000 2.224 313 D HA -0.176 4.464 4.640 -0.000 0.000 0.205 313 D C 1.911 178.179 176.300 -0.054 0.000 0.965 313 D CA 0.910 54.921 54.000 0.017 0.000 0.852 313 D CB -0.493 40.304 40.800 -0.005 0.000 0.947 313 D HN 0.304 nan 8.370 nan 0.000 0.494 314 R N -0.639 119.772 120.500 -0.147 0.000 2.100 314 R HA -0.011 4.329 4.340 -0.000 0.000 0.220 314 R C 0.351 176.381 176.300 -0.450 0.000 1.091 314 R CA 0.468 56.342 56.100 -0.376 0.000 0.986 314 R CB 0.104 30.009 30.300 -0.658 0.000 0.888 314 R HN 0.175 nan 8.270 nan 0.000 0.444 315 Y N 0.670 121.037 120.300 0.113 0.000 2.553 315 Y HA 0.353 4.903 4.550 0.000 0.000 0.369 315 Y C -1.819 174.122 175.900 0.067 0.000 0.964 315 Y CA -2.307 55.851 58.100 0.097 0.000 1.156 315 Y CB 1.448 39.976 38.460 0.113 0.000 1.218 315 Y HN 0.133 nan 8.280 nan 0.000 0.630 316 P HA -0.185 nan 4.420 nan 0.000 0.221 316 P C 1.112 178.391 177.300 -0.034 0.000 1.145 316 P CA 1.302 64.410 63.100 0.014 0.000 0.795 316 P CB 0.322 32.005 31.700 -0.029 0.000 0.775 317 C N -0.525 118.774 119.300 -0.002 0.000 2.435 317 C HA -0.036 4.424 4.460 -0.000 0.000 0.279 317 C C 2.895 177.855 174.990 -0.048 0.000 1.321 317 C CA 0.171 59.170 59.018 -0.032 0.000 1.752 317 C CB -1.858 25.872 27.740 -0.017 0.000 1.959 317 C HN 0.218 nan 8.230 nan 0.000 0.500 318 L N 1.019 122.236 121.223 -0.011 0.000 1.994 318 L HA -0.203 4.137 4.340 -0.000 0.000 0.208 318 L C 2.703 179.425 176.870 -0.247 0.000 1.071 318 L CA 1.916 56.715 54.840 -0.068 0.000 0.745 318 L CB -0.699 41.397 42.059 0.061 0.000 0.892 318 L HN 0.382 nan 8.230 nan 0.000 0.431 319 K N -0.112 120.051 120.400 -0.395 0.000 2.074 319 K HA -0.245 4.075 4.320 -0.000 0.000 0.209 319 K C 2.200 178.588 176.600 -0.354 0.000 1.048 319 K CA 1.454 57.342 56.287 -0.664 0.000 0.926 319 K CB -0.154 31.862 32.500 -0.807 0.000 0.713 319 K HN 0.318 nan 8.250 nan 0.000 0.444 320 L N 0.403 121.494 121.223 -0.219 0.000 1.970 320 L HA -0.234 4.106 4.340 -0.000 0.000 0.212 320 L C 2.516 179.324 176.870 -0.105 0.000 1.071 320 L CA 1.769 56.529 54.840 -0.134 0.000 0.751 320 L CB -0.660 41.345 42.059 -0.089 0.000 0.889 320 L HN 0.376 nan 8.230 nan 0.000 0.432 321 A N -0.338 122.423 122.820 -0.097 0.000 1.883 321 A HA -0.286 4.034 4.320 -0.000 0.000 0.217 321 A C 2.185 179.742 177.584 -0.045 0.000 1.186 321 A CA 2.144 54.161 52.037 -0.032 0.000 0.624 321 A CB -0.527 18.468 19.000 -0.007 0.000 0.822 321 A HN 0.488 nan 8.150 nan 0.000 0.444 322 M N -0.917 118.520 119.600 -0.272 0.000 2.159 322 M HA -0.193 4.287 4.480 -0.000 0.000 0.263 322 M C 1.997 178.262 176.300 -0.058 0.000 1.063 322 M CA 1.860 56.939 55.300 -0.369 0.000 1.110 322 M CB -0.581 31.628 32.600 -0.652 0.000 1.374 322 M HN 0.501 nan 8.290 nan 0.000 0.411 323 E N 0.538 120.684 120.200 -0.090 0.000 2.107 323 E HA -0.083 4.267 4.350 -0.000 0.000 0.191 323 E C 2.108 178.724 176.600 0.025 0.000 0.982 323 E CA 1.042 57.423 56.400 -0.031 0.000 0.809 323 E CB -0.141 29.515 29.700 -0.073 0.000 0.756 323 E HN 0.504 nan 8.360 nan 0.000 0.459 324 A N 0.778 123.616 122.820 0.030 0.000 2.015 324 A HA -0.151 4.169 4.320 -0.000 0.000 0.219 324 A C 1.872 179.491 177.584 0.059 0.000 1.163 324 A CA 0.697 52.756 52.037 0.036 0.000 0.646 324 A CB -0.599 18.419 19.000 0.031 0.000 0.806 324 A HN 0.292 nan 8.150 nan 0.000 0.448 325 F N 0.875 120.840 119.950 0.025 0.000 2.134 325 F HA -0.141 4.386 4.527 -0.000 0.000 0.299 325 F C 2.200 177.996 175.800 -0.007 0.000 1.097 325 F CA 1.939 59.953 58.000 0.024 0.000 1.264 325 F CB 0.087 39.121 39.000 0.056 0.000 1.001 325 F HN 0.199 nan 8.300 nan 0.000 0.479 326 E N -0.114 120.205 120.200 0.199 0.000 2.338 326 E HA -0.157 4.193 4.350 -0.000 0.000 0.197 326 E C 1.751 178.358 176.600 0.011 0.000 1.007 326 E CA 0.606 57.072 56.400 0.109 0.000 0.849 326 E CB -0.281 29.480 29.700 0.102 0.000 0.774 326 E HN 0.550 nan 8.360 nan 0.000 0.506 327 Q N -0.238 119.554 119.800 -0.013 0.000 2.360 327 Q HA 0.206 4.546 4.340 -0.000 0.000 0.202 327 Q C 0.825 176.794 176.000 -0.053 0.000 0.915 327 Q CA 0.466 56.254 55.803 -0.026 0.000 0.943 327 Q CB 0.956 29.684 28.738 -0.016 0.000 1.064 327 Q HN 0.222 nan 8.270 nan 0.000 0.511 328 G N 0.755 109.486 108.800 -0.114 0.000 2.655 328 G HA2 -0.199 3.761 3.960 -0.000 0.000 0.680 328 G HA3 -0.199 3.761 3.960 -0.000 0.000 0.680 328 G C -0.036 174.804 174.900 -0.101 0.000 1.302 328 G CA -0.606 44.428 45.100 -0.109 0.000 0.872 328 G HN 0.039 nan 8.290 nan 0.000 0.540 329 Q N -0.546 119.226 119.800 -0.047 0.000 2.482 329 Q HA 0.232 4.572 4.340 -0.000 0.000 0.209 329 Q C 2.629 178.609 176.000 -0.034 0.000 0.961 329 Q CA 1.608 57.394 55.803 -0.029 0.000 0.945 329 Q CB -0.011 28.710 28.738 -0.028 0.000 1.012 329 Q HN 0.988 nan 8.270 nan 0.000 0.515 330 A N 0.608 123.409 122.820 -0.032 0.000 1.874 330 A HA 0.071 4.391 4.320 -0.000 0.000 0.214 330 A C 2.248 179.819 177.584 -0.021 0.000 1.189 330 A CA 1.366 53.387 52.037 -0.026 0.000 0.615 330 A CB -0.461 18.526 19.000 -0.022 0.000 0.830 330 A HN 0.326 nan 8.150 nan 0.000 0.443 331 A N 0.121 122.927 122.820 -0.022 0.000 1.858 331 A HA -0.124 4.196 4.320 -0.000 0.000 0.216 331 A C 2.491 180.072 177.584 -0.004 0.000 1.190 331 A CA 2.805 54.833 52.037 -0.015 0.000 0.617 331 A CB -1.617 17.372 19.000 -0.017 0.000 0.827 331 A HN 0.772 nan 8.150 nan 0.000 0.443 332 T N -2.520 112.033 114.554 -0.000 0.000 2.699 332 T HA -0.191 4.159 4.350 -0.000 0.000 0.268 332 T C 1.765 176.478 174.700 0.021 0.000 1.036 332 T CA 2.302 64.422 62.100 0.033 0.000 1.147 332 T CB -1.269 67.638 68.868 0.065 0.000 0.862 332 T HN 0.364 nan 8.240 nan 0.000 0.446 333 T N 1.936 116.489 114.554 -0.003 0.000 2.821 333 T HA 0.200 4.550 4.350 -0.000 0.000 0.267 333 T C 2.487 177.182 174.700 -0.009 0.000 1.046 333 T CA 1.069 63.160 62.100 -0.015 0.000 1.139 333 T CB -0.713 68.135 68.868 -0.033 0.000 0.871 333 T HN 0.622 nan 8.240 nan 0.000 0.454 334 A N 1.281 124.096 122.820 -0.008 0.000 1.898 334 A HA 0.113 4.433 4.320 -0.000 0.000 0.216 334 A C 2.286 179.868 177.584 -0.002 0.000 1.181 334 A CA 0.868 52.902 52.037 -0.006 0.000 0.620 334 A CB -0.870 18.125 19.000 -0.008 0.000 0.819 334 A HN 0.446 nan 8.150 nan 0.000 0.442 335 L N -0.141 121.083 121.223 0.001 0.000 2.012 335 L HA -0.256 4.084 4.340 -0.000 0.000 0.210 335 L C 2.479 179.354 176.870 0.008 0.000 1.073 335 L CA 2.369 57.211 54.840 0.003 0.000 0.748 335 L CB -0.451 41.615 42.059 0.010 0.000 0.891 335 L HN 0.617 nan 8.230 nan 0.000 0.431 336 N N -0.122 118.586 118.700 0.013 0.000 2.084 336 N HA -0.177 4.563 4.740 -0.000 0.000 0.190 336 N C 1.751 177.267 175.510 0.009 0.000 1.030 336 N CA 1.832 54.891 53.050 0.015 0.000 0.849 336 N CB -0.131 38.364 38.487 0.015 0.000 1.012 336 N HN 0.372 nan 8.380 nan 0.000 0.423 337 A N 0.312 123.135 122.820 0.004 0.000 1.877 337 A HA 0.063 4.383 4.320 -0.000 0.000 0.216 337 A C 2.378 179.966 177.584 0.007 0.000 1.186 337 A CA 1.930 53.969 52.037 0.004 0.000 0.620 337 A CB -1.365 17.635 19.000 -0.001 0.000 0.822 337 A HN 0.476 nan 8.150 nan 0.000 0.443 338 A N 0.280 123.102 122.820 0.004 0.000 1.883 338 A HA -0.258 4.062 4.320 -0.000 0.000 0.217 338 A C 1.969 179.557 177.584 0.007 0.000 1.186 338 A CA 2.240 54.279 52.037 0.003 0.000 0.624 338 A CB -0.899 18.099 19.000 -0.003 0.000 0.822 338 A HN 0.622 nan 8.150 nan 0.000 0.444 339 N N -0.207 118.496 118.700 0.005 0.000 2.094 339 N HA -0.194 4.546 4.740 -0.000 0.000 0.191 339 N C 1.702 177.226 175.510 0.023 0.000 1.023 339 N CA 1.828 54.882 53.050 0.007 0.000 0.857 339 N CB -0.181 38.309 38.487 0.005 0.000 1.013 339 N HN 0.499 nan 8.380 nan 0.000 0.426 340 E N 0.093 120.308 120.200 0.024 0.000 2.070 340 E HA -0.189 4.161 4.350 -0.000 0.000 0.197 340 E C 1.978 178.603 176.600 0.041 0.000 1.004 340 E CA 0.958 57.377 56.400 0.033 0.000 0.805 340 E CB -0.257 29.459 29.700 0.026 0.000 0.744 340 E HN 0.464 nan 8.360 nan 0.000 0.451 341 I N 1.358 121.948 120.570 0.033 0.000 2.179 341 I HA -0.213 3.957 4.170 -0.000 0.000 0.242 341 I C 2.777 178.924 176.117 0.050 0.000 1.088 341 I CA 1.834 63.156 61.300 0.037 0.000 1.357 341 I CB -1.809 36.206 38.000 0.026 0.000 1.051 341 I HN 0.201 nan 8.210 nan 0.000 0.409 342 T N -0.973 113.607 114.554 0.044 0.000 2.777 342 T HA -0.071 4.279 4.350 -0.000 0.000 0.266 342 T C 2.055 176.818 174.700 0.104 0.000 1.040 342 T CA 1.109 63.242 62.100 0.056 0.000 1.141 342 T CB -1.056 67.823 68.868 0.019 0.000 0.868 342 T HN 0.082 nan 8.240 nan 0.000 0.444 343 V N 2.371 122.342 119.914 0.095 0.000 2.332 343 V HA -0.141 3.979 4.120 -0.000 0.000 0.248 343 V C 3.263 179.479 176.094 0.203 0.000 1.055 343 V CA 1.819 64.214 62.300 0.157 0.000 1.038 343 V CB -1.456 30.434 31.823 0.111 0.000 0.651 343 V HN 0.719 nan 8.190 nan 0.000 0.450 344 A N -0.241 122.657 122.820 0.131 0.000 1.902 344 A HA -0.122 4.198 4.320 -0.000 0.000 0.217 344 A C 2.438 180.088 177.584 0.110 0.000 1.181 344 A CA 2.119 54.222 52.037 0.110 0.000 0.623 344 A CB -0.822 18.223 19.000 0.076 0.000 0.818 344 A HN 0.584 nan 8.150 nan 0.000 0.443 345 A N -0.923 121.966 122.820 0.114 0.000 1.883 345 A HA -0.087 4.233 4.320 -0.000 0.000 0.217 345 A C 2.065 179.732 177.584 0.138 0.000 1.186 345 A CA 1.739 53.839 52.037 0.104 0.000 0.624 345 A CB -0.821 18.235 19.000 0.094 0.000 0.822 345 A HN 0.802 nan 8.150 nan 0.000 0.444 346 F N 0.809 120.792 119.950 0.055 0.000 2.126 346 F HA -0.177 4.350 4.527 -0.000 0.000 0.299 346 F C 1.826 177.677 175.800 0.085 0.000 1.096 346 F CA 1.844 59.892 58.000 0.079 0.000 1.255 346 F CB -0.377 38.689 39.000 0.110 0.000 0.997 346 F HN 0.146 nan 8.300 nan 0.000 0.479 347 L N 0.071 121.255 121.223 -0.065 0.000 2.131 347 L HA -0.146 4.194 4.340 -0.000 0.000 0.210 347 L C 2.610 179.399 176.870 -0.134 0.000 1.092 347 L CA 1.081 55.824 54.840 -0.163 0.000 0.759 347 L CB -1.147 40.932 42.059 0.032 0.000 0.903 347 L HN 0.262 nan 8.230 nan 0.000 0.435 348 A N -1.173 121.614 122.820 -0.056 0.000 2.235 348 A HA -0.071 4.249 4.320 -0.000 0.000 0.208 348 A C 1.041 178.590 177.584 -0.059 0.000 1.172 348 A CA 0.135 52.152 52.037 -0.034 0.000 0.786 348 A CB -0.201 18.801 19.000 0.004 0.000 0.804 348 A HN 0.578 nan 8.150 nan 0.000 0.479 349 Q N -1.626 118.101 119.800 -0.121 0.000 2.493 349 Q HA -0.230 4.110 4.340 -0.000 0.000 0.278 349 Q C 0.404 176.391 176.000 -0.022 0.000 1.216 349 Q CA 0.836 56.573 55.803 -0.110 0.000 0.875 349 Q CB -1.524 27.158 28.738 -0.093 0.000 1.262 349 Q HN 0.774 nan 8.270 nan 0.000 0.468 350 Q N -0.215 119.594 119.800 0.014 0.000 2.165 350 Q HA 0.165 4.505 4.340 -0.000 0.000 0.197 350 Q C 1.599 177.639 176.000 0.067 0.000 0.952 350 Q CA 1.346 57.172 55.803 0.039 0.000 0.848 350 Q CB 0.386 29.152 28.738 0.046 0.000 0.931 350 Q HN 0.744 nan 8.270 nan 0.000 0.470 351 I N -2.404 118.238 120.570 0.120 0.000 3.239 351 I HA 0.515 4.685 4.170 -0.000 0.000 0.314 351 I C -0.508 175.774 176.117 0.275 0.000 1.126 351 I CA -1.466 59.927 61.300 0.155 0.000 0.973 351 I CB 1.794 39.876 38.000 0.137 0.000 1.252 351 I HN -0.239 nan 8.210 nan 0.000 0.463 352 R N 0.291 120.930 120.500 0.232 0.000 2.543 352 R HA 0.289 4.629 4.340 -0.000 0.000 0.268 352 R C 0.467 176.932 176.300 0.273 0.000 1.067 352 R CA -0.513 55.763 56.100 0.293 0.000 1.142 352 R CB 0.742 31.133 30.300 0.153 0.000 1.110 352 R HN 0.656 nan 8.270 nan 0.000 0.549 353 F N 1.443 121.424 119.950 0.051 0.000 2.091 353 F HA -0.236 4.291 4.527 -0.000 0.000 0.299 353 F C 1.796 177.441 175.800 -0.259 0.000 1.103 353 F CA 2.084 59.795 58.000 -0.482 0.000 1.228 353 F CB -0.430 38.384 39.000 -0.310 0.000 0.984 353 F HN 0.460 nan 8.300 nan 0.000 0.477 354 T N 0.099 114.534 114.554 -0.200 0.000 2.929 354 T HA -0.167 4.183 4.350 -0.000 0.000 0.271 354 T C 1.287 175.862 174.700 -0.208 0.000 1.085 354 T CA 1.432 63.383 62.100 -0.249 0.000 1.125 354 T CB -0.407 68.418 68.868 -0.071 0.000 0.874 354 T HN 0.301 nan 8.240 nan 0.000 0.494 355 D N 0.766 121.088 120.400 -0.131 0.000 2.269 355 D HA 0.084 4.724 4.640 -0.000 0.000 0.208 355 D C 1.944 178.176 176.300 -0.113 0.000 0.963 355 D CA 0.334 54.287 54.000 -0.078 0.000 0.864 355 D CB -0.202 40.600 40.800 0.004 0.000 0.936 355 D HN 0.401 nan 8.370 nan 0.000 0.505 356 I N 1.238 121.683 120.570 -0.209 0.000 2.127 356 I HA -0.285 3.885 4.170 -0.000 0.000 0.241 356 I C 2.430 178.446 176.117 -0.167 0.000 1.075 356 I CA 1.329 62.514 61.300 -0.191 0.000 1.334 356 I CB -0.181 37.631 38.000 -0.313 0.000 1.040 356 I HN -0.051 nan 8.210 nan 0.000 0.405 357 A N 0.358 123.045 122.820 -0.222 0.000 1.968 357 A HA -0.000 4.320 4.320 -0.000 0.000 0.217 357 A C 2.485 180.007 177.584 -0.104 0.000 1.169 357 A CA 1.411 53.356 52.037 -0.154 0.000 0.638 357 A CB -0.669 18.230 19.000 -0.168 0.000 0.812 357 A HN 0.423 nan 8.150 nan 0.000 0.446 358 A N 0.308 123.067 122.820 -0.100 0.000 1.835 358 A HA -0.070 4.250 4.320 -0.000 0.000 0.215 358 A C 2.143 179.698 177.584 -0.048 0.000 1.199 358 A CA 1.533 53.531 52.037 -0.065 0.000 0.615 358 A CB -0.798 18.169 19.000 -0.056 0.000 0.838 358 A HN 0.446 nan 8.150 nan 0.000 0.444 359 L N -0.448 120.749 121.223 -0.043 0.000 2.012 359 L HA -0.252 4.088 4.340 -0.000 0.000 0.210 359 L C 2.385 179.237 176.870 -0.029 0.000 1.073 359 L CA 1.602 56.425 54.840 -0.027 0.000 0.748 359 L CB -1.000 41.049 42.059 -0.015 0.000 0.891 359 L HN 0.377 nan 8.230 nan 0.000 0.431 360 N N 0.361 119.038 118.700 -0.039 0.000 2.091 360 N HA -0.245 4.495 4.740 -0.000 0.000 0.193 360 N C 1.838 177.329 175.510 -0.033 0.000 1.021 360 N CA 1.278 54.307 53.050 -0.035 0.000 0.862 360 N CB -0.442 38.017 38.487 -0.047 0.000 1.018 360 N HN 0.292 nan 8.380 nan 0.000 0.429 361 L N 0.237 121.437 121.223 -0.039 0.000 2.056 361 L HA -0.126 4.214 4.340 -0.000 0.000 0.207 361 L C 1.873 178.727 176.870 -0.027 0.000 1.078 361 L CA 1.075 55.893 54.840 -0.036 0.000 0.749 361 L CB -0.232 41.802 42.059 -0.041 0.000 0.901 361 L HN 0.137 nan 8.230 nan 0.000 0.433 362 S N -0.683 115.003 115.700 -0.024 0.000 2.368 362 S HA -0.174 4.296 4.470 -0.000 0.000 0.225 362 S C 1.891 176.483 174.600 -0.014 0.000 1.030 362 S CA 1.345 59.535 58.200 -0.017 0.000 0.999 362 S CB -0.306 62.885 63.200 -0.014 0.000 0.844 362 S HN 0.283 nan 8.310 nan 0.000 0.459 363 V N 2.066 121.972 119.914 -0.014 0.000 2.392 363 V HA -0.148 3.972 4.120 -0.000 0.000 0.249 363 V C 2.083 178.170 176.094 -0.012 0.000 1.059 363 V CA 1.471 63.764 62.300 -0.011 0.000 1.051 363 V CB -0.667 31.150 31.823 -0.009 0.000 0.658 363 V HN 0.429 nan 8.190 nan 0.000 0.455 364 L N -0.776 120.438 121.223 -0.015 0.000 2.179 364 L HA -0.093 4.247 4.340 -0.000 0.000 0.208 364 L C 2.486 179.347 176.870 -0.014 0.000 1.096 364 L CA 1.230 56.060 54.840 -0.015 0.000 0.779 364 L CB -0.474 41.574 42.059 -0.018 0.000 0.922 364 L HN 0.344 nan 8.230 nan 0.000 0.443 365 E N 0.422 120.613 120.200 -0.015 0.000 2.106 365 E HA -0.185 4.165 4.350 -0.000 0.000 0.192 365 E C 1.686 178.279 176.600 -0.011 0.000 0.984 365 E CA 0.982 57.374 56.400 -0.014 0.000 0.806 365 E CB 0.171 29.862 29.700 -0.014 0.000 0.750 365 E HN 0.389 nan 8.360 nan 0.000 0.458 366 K N -0.392 120.002 120.400 -0.010 0.000 2.404 366 K HA 0.103 4.423 4.320 -0.000 0.000 0.194 366 K C 0.379 176.975 176.600 -0.007 0.000 1.023 366 K CA 0.002 56.284 56.287 -0.008 0.000 1.094 366 K CB 0.375 32.871 32.500 -0.007 0.000 0.841 366 K HN 0.051 nan 8.250 nan 0.000 0.523 367 M N 0.507 120.102 119.600 -0.008 0.000 2.283 367 M HA 0.065 4.545 4.480 -0.000 0.000 0.314 367 M C 0.177 176.472 176.300 -0.008 0.000 1.153 367 M CA 0.515 55.810 55.300 -0.008 0.000 1.084 367 M CB 0.946 33.541 32.600 -0.010 0.000 1.468 367 M HN -0.070 nan 8.290 nan 0.000 0.474 368 D N -0.095 120.300 120.400 -0.008 0.000 2.742 368 D HA 0.221 4.861 4.640 -0.000 0.000 0.302 368 D C -0.559 175.736 176.300 -0.008 0.000 1.588 368 D CA 0.044 54.040 54.000 -0.008 0.000 0.873 368 D CB 0.378 41.174 40.800 -0.006 0.000 1.418 368 D HN 0.455 nan 8.370 nan 0.000 0.420 369 M N 1.023 120.617 119.600 -0.009 0.000 2.167 369 M HA 0.273 4.753 4.480 -0.000 0.000 0.300 369 M C 0.986 177.280 176.300 -0.011 0.000 1.171 369 M CA -0.021 55.273 55.300 -0.010 0.000 1.171 369 M CB 0.645 33.238 32.600 -0.011 0.000 1.396 369 M HN -0.027 nan 8.290 nan 0.000 0.466 370 R N 0.796 121.289 120.500 -0.011 0.000 2.674 370 R HA 0.348 4.688 4.340 -0.000 0.000 0.266 370 R C -0.834 175.458 176.300 -0.014 0.000 1.016 370 R CA -0.822 55.272 56.100 -0.010 0.000 1.062 370 R CB 0.561 30.857 30.300 -0.008 0.000 1.142 370 R HN 0.528 nan 8.270 nan 0.000 0.517 371 E N 2.073 122.265 120.200 -0.013 0.000 2.729 371 E HA 0.008 4.358 4.350 -0.000 0.000 0.246 371 E C -1.914 174.673 176.600 -0.022 0.000 0.984 371 E CA -0.844 55.547 56.400 -0.016 0.000 0.951 371 E CB -0.218 29.477 29.700 -0.009 0.000 0.914 371 E HN 0.366 nan 8.360 nan 0.000 0.509 372 P HA -0.073 nan 4.420 nan 0.000 0.266 372 P C 0.572 177.850 177.300 -0.037 0.000 1.193 372 P CA 0.241 63.319 63.100 -0.037 0.000 0.770 372 P CB 0.590 32.259 31.700 -0.053 0.000 0.836 373 Q N 0.686 120.468 119.800 -0.029 0.000 2.423 373 Q HA 0.121 4.461 4.340 -0.000 0.000 0.231 373 Q C 0.821 176.806 176.000 -0.024 0.000 0.894 373 Q CA 0.827 56.615 55.803 -0.025 0.000 0.938 373 Q CB -0.003 28.724 28.738 -0.017 0.000 1.079 373 Q HN 0.659 nan 8.270 nan 0.000 0.552 374 C N -3.723 115.564 119.300 -0.022 0.000 3.335 374 C HA 0.572 5.032 4.460 -0.000 0.000 0.356 374 C C 1.907 176.890 174.990 -0.013 0.000 1.570 374 C CA -0.830 58.182 59.018 -0.010 0.000 1.271 374 C CB 0.430 28.168 27.740 -0.004 0.000 1.873 374 C HN -0.005 nan 8.230 nan 0.000 0.439 375 V N 1.533 121.452 119.914 0.009 0.000 2.392 375 V HA -0.185 3.935 4.120 -0.000 0.000 0.249 375 V C 2.241 178.332 176.094 -0.006 0.000 1.059 375 V CA 2.695 64.999 62.300 0.008 0.000 1.051 375 V CB -0.637 31.212 31.823 0.042 0.000 0.658 375 V HN 0.923 nan 8.190 nan 0.000 0.455 376 D N -0.323 120.074 120.400 -0.004 0.000 2.178 376 D HA -0.137 4.503 4.640 -0.000 0.000 0.202 376 D C 1.849 178.142 176.300 -0.012 0.000 0.974 376 D CA 1.195 55.191 54.000 -0.007 0.000 0.841 376 D CB -0.067 40.730 40.800 -0.005 0.000 0.953 376 D HN 0.480 nan 8.370 nan 0.000 0.478 377 D N 0.154 120.544 120.400 -0.017 0.000 2.149 377 D HA -0.085 4.555 4.640 -0.000 0.000 0.201 377 D C 2.319 178.603 176.300 -0.026 0.000 0.972 377 D CA 0.255 54.243 54.000 -0.020 0.000 0.835 377 D CB -0.120 40.666 40.800 -0.022 0.000 0.966 377 D HN 0.072 nan 8.370 nan 0.000 0.476 378 V N 1.496 121.389 119.914 -0.036 0.000 2.255 378 V HA -0.221 3.899 4.120 -0.000 0.000 0.247 378 V C 2.590 178.663 176.094 -0.035 0.000 1.051 378 V CA 1.255 63.526 62.300 -0.048 0.000 1.018 378 V CB -0.421 31.359 31.823 -0.073 0.000 0.641 378 V HN 0.218 nan 8.190 nan 0.000 0.445 379 L N -0.452 120.756 121.223 -0.026 0.000 2.362 379 L HA -0.113 4.227 4.340 -0.000 0.000 0.219 379 L C 2.562 179.424 176.870 -0.013 0.000 1.134 379 L CA 1.418 56.248 54.840 -0.017 0.000 0.807 379 L CB -0.503 41.550 42.059 -0.010 0.000 0.927 379 L HN 0.376 nan 8.230 nan 0.000 0.447 380 S N -0.405 115.286 115.700 -0.014 0.000 2.362 380 S HA -0.086 4.384 4.470 -0.000 0.000 0.221 380 S C 1.947 176.540 174.600 -0.012 0.000 1.032 380 S CA 0.721 58.914 58.200 -0.011 0.000 0.973 380 S CB 0.065 63.259 63.200 -0.011 0.000 0.849 380 S HN 0.156 nan 8.310 nan 0.000 0.465 381 V N 2.018 121.922 119.914 -0.016 0.000 2.343 381 V HA -0.158 3.962 4.120 -0.000 0.000 0.247 381 V C 2.237 178.323 176.094 -0.013 0.000 1.051 381 V CA 2.307 64.598 62.300 -0.016 0.000 1.036 381 V CB -0.916 30.894 31.823 -0.021 0.000 0.654 381 V HN 0.632 nan 8.190 nan 0.000 0.451 382 D N 0.563 120.954 120.400 -0.015 0.000 2.087 382 D HA -0.185 4.455 4.640 -0.000 0.000 0.192 382 D C 2.111 178.407 176.300 -0.006 0.000 0.993 382 D CA 1.687 55.681 54.000 -0.011 0.000 0.828 382 D CB -0.232 40.559 40.800 -0.014 0.000 0.968 382 D HN 0.346 nan 8.370 nan 0.000 0.448 383 A N 0.156 122.973 122.820 -0.005 0.000 2.024 383 A HA -0.234 4.086 4.320 -0.000 0.000 0.220 383 A C 2.137 179.720 177.584 -0.001 0.000 1.164 383 A CA 1.613 53.649 52.037 -0.002 0.000 0.643 383 A CB -0.837 18.162 19.000 -0.002 0.000 0.806 383 A HN 0.374 nan 8.150 nan 0.000 0.451 384 N N 0.475 119.173 118.700 -0.004 0.000 2.109 384 N HA -0.100 4.640 4.740 -0.000 0.000 0.188 384 N C 1.954 177.463 175.510 -0.002 0.000 1.034 384 N CA 1.657 54.705 53.050 -0.003 0.000 0.846 384 N CB -0.375 38.109 38.487 -0.005 0.000 1.010 384 N HN 0.337 nan 8.380 nan 0.000 0.425 385 A N 1.601 124.419 122.820 -0.004 0.000 1.908 385 A HA -0.139 4.181 4.320 -0.000 0.000 0.218 385 A C 2.334 179.918 177.584 0.001 0.000 1.181 385 A CA 1.307 53.342 52.037 -0.003 0.000 0.627 385 A CB -0.569 18.428 19.000 -0.004 0.000 0.818 385 A HN 0.385 nan 8.150 nan 0.000 0.445 386 R N -0.921 119.580 120.500 0.002 0.000 2.083 386 R HA -0.177 4.163 4.340 -0.000 0.000 0.237 386 R C 2.281 178.585 176.300 0.007 0.000 1.137 386 R CA 1.623 57.727 56.100 0.006 0.000 0.951 386 R CB -0.295 30.010 30.300 0.008 0.000 0.851 386 R HN 0.591 nan 8.270 nan 0.000 0.434 387 E N 0.393 120.596 120.200 0.004 0.000 2.077 387 E HA -0.136 4.214 4.350 -0.000 0.000 0.193 387 E C 1.832 178.434 176.600 0.004 0.000 0.989 387 E CA 1.195 57.598 56.400 0.004 0.000 0.800 387 E CB -0.027 29.674 29.700 0.003 0.000 0.746 387 E HN 0.077 nan 8.360 nan 0.000 0.452 388 V N 0.712 120.627 119.914 0.002 0.000 2.307 388 V HA -0.252 3.868 4.120 -0.000 0.000 0.245 388 V C 2.374 178.470 176.094 0.003 0.000 1.045 388 V CA 1.785 64.085 62.300 0.001 0.000 1.024 388 V CB -1.063 30.759 31.823 -0.001 0.000 0.651 388 V HN 0.427 nan 8.190 nan 0.000 0.449 389 A N 0.218 123.041 122.820 0.004 0.000 1.908 389 A HA -0.259 4.061 4.320 -0.000 0.000 0.218 389 A C 2.381 179.972 177.584 0.011 0.000 1.181 389 A CA 2.037 54.078 52.037 0.006 0.000 0.627 389 A CB -0.524 18.481 19.000 0.008 0.000 0.818 389 A HN 0.536 nan 8.150 nan 0.000 0.445 390 R N -0.382 120.125 120.500 0.012 0.000 2.096 390 R HA -0.114 4.226 4.340 -0.000 0.000 0.235 390 R C 2.206 178.514 176.300 0.012 0.000 1.127 390 R CA 1.616 57.725 56.100 0.014 0.000 0.968 390 R CB -0.307 30.000 30.300 0.013 0.000 0.861 390 R HN 0.526 nan 8.270 nan 0.000 0.440 391 K N 0.502 120.907 120.400 0.009 0.000 2.057 391 K HA -0.122 4.198 4.320 -0.000 0.000 0.207 391 K C 2.047 178.651 176.600 0.008 0.000 1.049 391 K CA 1.119 57.411 56.287 0.007 0.000 0.931 391 K CB 0.040 32.542 32.500 0.005 0.000 0.714 391 K HN 0.103 nan 8.250 nan 0.000 0.440 392 E N 0.651 120.855 120.200 0.007 0.000 2.085 392 E HA -0.171 4.179 4.350 -0.000 0.000 0.194 392 E C 2.163 178.769 176.600 0.011 0.000 0.994 392 E CA 1.092 57.496 56.400 0.006 0.000 0.801 392 E CB -0.396 29.306 29.700 0.003 0.000 0.743 392 E HN 0.078 nan 8.360 nan 0.000 0.453 393 V N 1.644 121.567 119.914 0.016 0.000 2.392 393 V HA -0.258 3.862 4.120 -0.000 0.000 0.249 393 V C 2.423 178.529 176.094 0.021 0.000 1.059 393 V CA 1.544 63.857 62.300 0.023 0.000 1.051 393 V CB -0.501 31.340 31.823 0.029 0.000 0.658 393 V HN 0.281 nan 8.190 nan 0.000 0.455 394 M N -0.658 118.951 119.600 0.016 0.000 2.254 394 M HA -0.100 4.380 4.480 -0.000 0.000 0.265 394 M C 2.305 178.613 176.300 0.012 0.000 1.066 394 M CA 1.472 56.780 55.300 0.014 0.000 1.123 394 M CB -0.602 32.004 32.600 0.011 0.000 1.388 394 M HN 0.277 nan 8.290 nan 0.000 0.425 395 R N 0.345 120.851 120.500 0.010 0.000 2.285 395 R HA 0.004 4.344 4.340 -0.000 0.000 0.213 395 R C 1.412 177.718 176.300 0.010 0.000 1.068 395 R CA 0.690 56.796 56.100 0.009 0.000 1.004 395 R CB -0.141 30.163 30.300 0.006 0.000 0.873 395 R HN 0.383 nan 8.270 nan 0.000 0.467 396 L N 0.285 121.517 121.223 0.014 0.000 2.808 396 L HA 0.309 4.649 4.340 -0.000 0.000 0.246 396 L C 0.436 177.318 176.870 0.020 0.000 1.153 396 L CA -0.659 54.192 54.840 0.017 0.000 0.956 396 L CB 0.299 42.371 42.059 0.022 0.000 1.270 396 L HN 0.031 nan 8.230 nan 0.000 0.528 397 A N 0.580 123.410 122.820 0.018 0.000 2.624 397 A HA 0.003 4.323 4.320 -0.000 0.000 0.231 397 A C 0.914 178.508 177.584 0.016 0.000 1.034 397 A CA 0.695 52.742 52.037 0.017 0.000 0.754 397 A CB 0.157 19.165 19.000 0.013 0.000 0.953 397 A HN 0.301 nan 8.150 nan 0.000 0.509 398 S N 0.000 115.710 115.700 0.016 0.000 2.498 398 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 398 S CA 0.000 58.209 58.200 0.014 0.000 1.107 398 S CB 0.000 63.208 63.200 0.013 0.000 0.593 398 S HN 0.000 nan 8.310 nan 0.000 0.517