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_B 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 NXXXXRKISV DSATMMNKGL EYIEARWLFN ASASQMEVLI DATA SEQUENCE HPQSVIHSMV RYQDGSVLAQ LGEPDMRTPI AHTMAWPNRV NSGVKPLDFC DATA SEQUENCE KLSALTFAAP DYDRYPCLKL AMEAFEQGQA ATTALNAANE ITVAAFLAQQ DATA SEQUENCE IRFTDIAALN LSVLEKMDXR EPQCVDDVLS VDANAREVAR KEVMRL 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 0.000 176.293 176.300 -0.012 0.000 1.140 1 M CA 0.000 55.282 55.300 -0.030 0.000 0.988 1 M CB 0.000 32.597 32.600 -0.005 0.000 1.302 2 K N 2.788 123.171 120.400 -0.028 0.000 2.379 2 K HA 0.332 4.652 4.320 0.000 0.000 0.284 2 K C -0.417 176.279 176.600 0.160 0.000 1.044 2 K CA -0.114 56.227 56.287 0.090 0.000 0.974 2 K CB 0.711 33.330 32.500 0.199 0.000 0.962 2 K HN 0.668 nan 8.250 nan 0.000 0.474 3 Q N 2.571 122.444 119.800 0.122 0.000 2.245 3 Q HA 0.552 4.892 4.340 0.000 0.000 0.256 3 Q C -0.160 175.905 176.000 0.109 0.000 0.942 3 Q CA -0.825 55.046 55.803 0.114 0.000 0.896 3 Q CB 1.703 30.486 28.738 0.075 0.000 1.272 3 Q HN 0.528 nan 8.270 nan 0.000 0.442 4 L N -1.609 119.670 121.223 0.094 0.000 2.424 4 L HA 0.750 5.090 4.340 0.000 0.000 0.258 4 L C -0.840 176.043 176.870 0.021 0.000 0.995 4 L CA -0.665 54.207 54.840 0.052 0.000 0.821 4 L CB 2.527 44.607 42.059 0.035 0.000 1.383 4 L HN 0.293 nan 8.230 nan 0.000 0.410 5 T N 2.735 117.292 114.554 0.006 0.000 2.855 5 T HA 0.673 5.024 4.350 0.000 0.000 0.281 5 T C -0.435 174.246 174.700 -0.032 0.000 1.007 5 T CA -0.239 61.860 62.100 -0.002 0.000 1.009 5 T CB 1.147 70.020 68.868 0.008 0.000 0.983 5 T HN 0.476 nan 8.240 nan 0.000 0.455 6 I N 4.000 124.543 120.570 -0.045 0.000 2.411 6 I HA 0.341 4.511 4.170 0.000 0.000 0.284 6 I C -0.545 175.543 176.117 -0.048 0.000 1.012 6 I CA -0.673 60.588 61.300 -0.065 0.000 1.119 6 I CB 1.401 39.337 38.000 -0.106 0.000 1.261 6 I HN 0.337 nan 8.210 nan 0.000 0.448 7 L N 6.625 127.823 121.223 -0.042 0.000 2.268 7 L HA 0.472 4.812 4.340 0.000 0.000 0.289 7 L C 0.821 177.672 176.870 -0.031 0.000 1.064 7 L CA -0.213 54.609 54.840 -0.031 0.000 0.824 7 L CB 0.673 42.717 42.059 -0.025 0.000 1.202 7 L HN 0.984 nan 8.230 nan 0.000 0.433 8 G N 1.650 110.432 108.800 -0.030 0.000 2.526 8 G HA2 -0.240 3.720 3.960 0.000 0.000 0.225 8 G HA3 -0.240 3.720 3.960 0.000 0.000 0.225 8 G C 0.721 175.597 174.900 -0.040 0.000 1.120 8 G CA 0.169 45.252 45.100 -0.028 0.000 0.904 8 G HN 0.725 nan 8.290 nan 0.000 0.498 9 S N -0.956 114.715 115.700 -0.047 0.000 2.402 9 S HA -0.109 4.361 4.470 0.000 0.000 0.229 9 S C 2.371 176.940 174.600 -0.052 0.000 1.021 9 S CA 2.164 60.323 58.200 -0.067 0.000 0.974 9 S CB -0.436 62.716 63.200 -0.079 0.000 0.800 9 S HN 1.615 nan 8.310 nan 0.000 0.484 10 T N -0.941 113.595 114.554 -0.030 0.000 3.118 10 T HA 0.341 4.691 4.350 0.000 0.000 0.260 10 T C 1.025 175.716 174.700 -0.016 0.000 1.139 10 T CA 0.261 62.350 62.100 -0.018 0.000 1.085 10 T CB -0.555 68.309 68.868 -0.008 0.000 0.934 10 T HN 0.459 nan 8.240 nan 0.000 0.518 11 G N 0.458 109.245 108.800 -0.021 0.000 2.563 11 G HA2 0.376 4.336 3.960 0.000 0.000 0.283 11 G HA3 0.376 4.336 3.960 0.000 0.000 0.283 11 G C 0.975 175.864 174.900 -0.018 0.000 1.309 11 G CA -0.028 45.062 45.100 -0.017 0.000 1.022 11 G HN 0.182 nan 8.290 nan 0.000 0.501 12 S N -1.099 114.593 115.700 -0.014 0.000 2.343 12 S HA -0.129 4.341 4.470 0.000 0.000 0.219 12 S C 2.440 177.028 174.600 -0.020 0.000 1.033 12 S CA 1.426 59.619 58.200 -0.012 0.000 1.014 12 S CB -0.487 62.708 63.200 -0.008 0.000 0.915 12 S HN 0.428 nan 8.310 nan 0.000 0.435 13 I N 1.385 121.940 120.570 -0.025 0.000 2.361 13 I HA -0.088 4.082 4.170 0.000 0.000 0.251 13 I C 2.624 178.710 176.117 -0.051 0.000 1.133 13 I CA 1.020 62.300 61.300 -0.034 0.000 1.413 13 I CB -0.837 37.144 38.000 -0.032 0.000 1.073 13 I HN 0.470 nan 8.210 nan 0.000 0.424 14 G N 0.307 109.075 108.800 -0.054 0.000 2.421 14 G HA2 -0.233 3.727 3.960 0.000 0.000 0.216 14 G HA3 -0.233 3.727 3.960 0.000 0.000 0.216 14 G C 1.705 176.548 174.900 -0.094 0.000 1.171 14 G CA 1.001 46.053 45.100 -0.079 0.000 0.775 14 G HN 0.413 nan 8.290 nan 0.000 0.543 15 C N 0.817 120.080 119.300 -0.062 0.000 2.429 15 C HA -0.018 4.442 4.460 0.000 0.000 0.277 15 C C 3.401 178.366 174.990 -0.042 0.000 1.262 15 C CA 1.232 60.221 59.018 -0.048 0.000 1.733 15 C CB -0.966 26.765 27.740 -0.015 0.000 2.010 15 C HN 0.405 nan 8.230 nan 0.000 0.483 16 S N 0.466 116.146 115.700 -0.033 0.000 2.370 16 S HA -0.182 4.288 4.470 0.000 0.000 0.226 16 S C 1.895 176.466 174.600 -0.049 0.000 1.033 16 S CA 2.009 60.196 58.200 -0.021 0.000 1.011 16 S CB -0.607 62.584 63.200 -0.016 0.000 0.852 16 S HN 0.707 nan 8.310 nan 0.000 0.457 17 T N 2.755 117.257 114.554 -0.087 0.000 2.652 17 T HA 0.001 4.351 4.350 0.000 0.000 0.267 17 T C 1.703 176.300 174.700 -0.173 0.000 1.039 17 T CA 1.009 63.027 62.100 -0.138 0.000 1.153 17 T CB -0.451 68.324 68.868 -0.156 0.000 0.863 17 T HN 0.248 nan 8.240 nan 0.000 0.428 18 L N 0.736 121.836 121.223 -0.204 0.000 2.191 18 L HA -0.128 4.212 4.340 0.000 0.000 0.212 18 L C 2.406 179.250 176.870 -0.044 0.000 1.103 18 L CA 1.176 55.839 54.840 -0.294 0.000 0.769 18 L CB -0.443 41.341 42.059 -0.459 0.000 0.908 18 L HN 0.278 nan 8.230 nan 0.000 0.438 19 D N -0.526 119.863 120.400 -0.017 0.000 2.144 19 D HA -0.142 4.498 4.640 0.000 0.000 0.200 19 D C 2.081 178.390 176.300 0.016 0.000 0.978 19 D CA 0.822 54.831 54.000 0.016 0.000 0.833 19 D CB 0.278 41.107 40.800 0.049 0.000 0.961 19 D HN 0.026 nan 8.370 nan 0.000 0.470 20 V N -0.324 119.598 119.914 0.014 0.000 2.548 20 V HA -0.137 3.983 4.120 0.000 0.000 0.249 20 V C 2.473 178.603 176.094 0.060 0.000 1.055 20 V CA 0.843 63.170 62.300 0.045 0.000 1.065 20 V CB -0.076 31.720 31.823 -0.046 0.000 0.681 20 V HN 0.129 nan 8.190 nan 0.000 0.462 21 V N 0.286 120.203 119.914 0.005 0.000 2.307 21 V HA -0.268 3.852 4.120 0.000 0.000 0.245 21 V C 2.571 178.810 176.094 0.242 0.000 1.045 21 V CA 2.385 64.773 62.300 0.146 0.000 1.024 21 V CB -0.799 31.096 31.823 0.120 0.000 0.651 21 V HN 0.511 nan 8.190 nan 0.000 0.449 22 R N -0.432 120.183 120.500 0.191 0.000 2.113 22 R HA -0.225 4.115 4.340 0.000 0.000 0.244 22 R C 2.165 178.414 176.300 -0.085 0.000 1.142 22 R CA 2.069 58.170 56.100 0.001 0.000 0.953 22 R CB -0.299 29.896 30.300 -0.176 0.000 0.860 22 R HN 0.595 nan 8.270 nan 0.000 0.438 23 H N -0.794 118.362 119.070 0.143 0.000 2.539 23 H HA 0.176 4.732 4.556 0.000 0.000 0.267 23 H C 0.087 175.500 175.328 0.142 0.000 0.982 23 H CA 0.321 56.439 56.048 0.116 0.000 1.146 23 H CB 0.352 30.175 29.762 0.102 0.000 1.382 23 H HN 0.254 nan 8.280 nan 0.000 0.577 24 N N 1.047 119.919 118.700 0.288 0.000 2.610 24 N HA 0.062 4.802 4.740 0.000 0.000 0.307 24 N C -1.938 173.717 175.510 0.242 0.000 1.813 24 N CA -0.840 52.390 53.050 0.299 0.000 0.901 24 N CB 1.380 40.187 38.487 0.533 0.000 1.354 24 N HN 0.220 nan 8.380 nan 0.000 0.491 25 P HA -0.133 nan 4.420 nan 0.000 0.220 25 P C 0.550 177.859 177.300 0.014 0.000 1.144 25 P CA 1.254 64.412 63.100 0.097 0.000 0.800 25 P CB 0.449 32.178 31.700 0.048 0.000 0.772 26 E N -1.876 118.266 120.200 -0.098 0.000 2.479 26 E HA -0.039 4.311 4.350 0.000 0.000 0.193 26 E C 1.080 177.489 176.600 -0.317 0.000 1.049 26 E CA 0.170 56.440 56.400 -0.217 0.000 0.870 26 E CB -0.046 29.470 29.700 -0.306 0.000 0.944 26 E HN 0.464 nan 8.360 nan 0.000 0.492 27 H N -1.525 117.414 119.070 -0.218 0.000 3.241 27 H HA 0.235 4.791 4.556 0.000 0.000 0.260 27 H C -0.451 174.324 175.328 -0.922 0.000 1.084 27 H CA 0.196 55.891 56.048 -0.589 0.000 1.203 27 H CB 0.622 29.900 29.762 -0.806 0.000 1.524 27 H HN -0.038 nan 8.280 nan 0.000 0.521 28 F N 0.180 120.221 119.950 0.151 0.000 2.599 28 F HA 0.547 5.074 4.527 0.000 0.000 0.311 28 F C 0.027 175.880 175.800 0.089 0.000 1.076 28 F CA -1.045 57.020 58.000 0.108 0.000 0.937 28 F CB 2.282 41.343 39.000 0.102 0.000 1.282 28 F HN -0.293 nan 8.300 nan 0.000 0.460 29 R N 1.309 121.973 120.500 0.274 0.000 2.515 29 R HA 0.670 5.010 4.340 0.000 0.000 0.278 29 R C -2.302 174.084 176.300 0.144 0.000 1.107 29 R CA -0.522 55.685 56.100 0.179 0.000 0.945 29 R CB 1.863 32.230 30.300 0.112 0.000 1.219 29 R HN 0.552 nan 8.270 nan 0.000 0.434 30 V N 5.469 125.457 119.914 0.124 0.000 2.461 30 V HA 0.106 4.226 4.120 0.000 0.000 0.275 30 V C 0.998 177.123 176.094 0.052 0.000 1.047 30 V CA -0.150 62.186 62.300 0.060 0.000 0.955 30 V CB 1.459 33.281 31.823 -0.001 0.000 0.988 30 V HN 0.726 nan 8.190 nan 0.000 0.471 31 V N 3.964 123.905 119.914 0.045 0.000 2.685 31 V HA 0.348 4.468 4.120 0.000 0.000 0.244 31 V C 0.829 176.958 176.094 0.059 0.000 1.054 31 V CA 1.374 63.700 62.300 0.043 0.000 1.076 31 V CB 0.322 32.185 31.823 0.067 0.000 0.725 31 V HN 0.912 nan 8.190 nan 0.000 0.467 32 A N -0.213 122.646 122.820 0.066 0.000 2.549 32 A HA 0.796 5.116 4.320 0.000 0.000 0.297 32 A C -1.426 176.177 177.584 0.032 0.000 1.061 32 A CA -0.392 51.699 52.037 0.090 0.000 0.690 32 A CB 1.568 20.656 19.000 0.146 0.000 1.287 32 A HN 0.184 nan 8.150 nan 0.000 0.402 33 L N 1.438 122.681 121.223 0.033 0.000 2.386 33 L HA 0.762 5.102 4.340 0.000 0.000 0.271 33 L C -1.061 175.814 176.870 0.008 0.000 0.993 33 L CA -1.023 53.814 54.840 -0.005 0.000 0.819 33 L CB 2.213 44.262 42.059 -0.017 0.000 1.294 33 L HN 0.461 nan 8.230 nan 0.000 0.414 34 V N 1.770 121.679 119.914 -0.009 0.000 2.686 34 V HA 0.876 4.996 4.120 0.000 0.000 0.306 34 V C -0.201 175.886 176.094 -0.012 0.000 1.065 34 V CA -0.289 62.007 62.300 -0.006 0.000 0.894 34 V CB 1.622 33.440 31.823 -0.009 0.000 1.004 34 V HN 0.954 nan 8.190 nan 0.000 0.424 35 A N 3.185 126.001 122.820 -0.006 0.000 2.681 35 A HA 1.014 5.334 4.320 0.000 0.000 0.278 35 A C 0.659 178.241 177.584 -0.004 0.000 1.272 35 A CA 0.169 52.201 52.037 -0.007 0.000 0.750 35 A CB 1.084 20.081 19.000 -0.005 0.000 1.351 35 A HN 0.953 nan 8.150 nan 0.000 0.514 36 G N -0.851 107.948 108.800 -0.003 0.000 2.529 36 G HA2 0.331 4.291 3.960 0.000 0.000 0.220 36 G HA3 0.331 4.291 3.960 0.000 0.000 0.220 36 G C 0.614 175.515 174.900 0.001 0.000 1.976 36 G CA 0.412 45.511 45.100 -0.002 0.000 0.789 36 G HN 0.538 nan 8.290 nan 0.000 0.695 37 K N 0.258 120.659 120.400 0.001 0.000 2.412 37 K HA 0.143 4.463 4.320 0.000 0.000 0.202 37 K C 0.350 176.953 176.600 0.004 0.000 1.102 37 K CA -0.389 55.899 56.287 0.003 0.000 1.027 37 K CB 0.537 33.038 32.500 0.002 0.000 0.931 37 K HN 0.131 nan 8.250 nan 0.000 0.557 38 N N 2.750 121.452 118.700 0.004 0.000 2.543 38 N HA -0.043 4.697 4.740 0.000 0.000 0.289 38 N C 0.976 176.491 175.510 0.008 0.000 1.223 38 N CA 0.078 53.131 53.050 0.005 0.000 1.080 38 N CB 0.633 39.123 38.487 0.004 0.000 1.450 38 N HN 0.003 nan 8.380 nan 0.000 0.501 39 V N 1.375 121.294 119.914 0.009 0.000 2.591 39 V HA -0.110 4.010 4.120 0.000 0.000 0.249 39 V C 2.283 178.385 176.094 0.014 0.000 1.053 39 V CA 1.807 64.114 62.300 0.011 0.000 1.068 39 V CB -1.321 30.509 31.823 0.011 0.000 0.689 39 V HN 0.601 nan 8.190 nan 0.000 0.462 40 T N -0.022 114.539 114.554 0.012 0.000 2.684 40 T HA -0.311 4.039 4.350 0.000 0.000 0.267 40 T C 2.026 176.737 174.700 0.018 0.000 1.036 40 T CA 2.126 64.234 62.100 0.014 0.000 1.148 40 T CB -0.550 68.325 68.868 0.012 0.000 0.863 40 T HN 0.528 nan 8.240 nan 0.000 0.436 41 R N 0.468 120.978 120.500 0.017 0.000 2.062 41 R HA 0.117 4.457 4.340 0.000 0.000 0.231 41 R C 2.514 178.829 176.300 0.026 0.000 1.136 41 R CA 1.592 57.705 56.100 0.021 0.000 0.948 41 R CB -0.803 29.506 30.300 0.015 0.000 0.845 41 R HN 0.398 nan 8.270 nan 0.000 0.430 42 M N -0.002 119.610 119.600 0.020 0.000 2.260 42 M HA -0.115 4.365 4.480 0.000 0.000 0.261 42 M C 1.479 177.799 176.300 0.034 0.000 1.066 42 M CA 1.542 56.855 55.300 0.022 0.000 1.082 42 M CB -0.089 32.521 32.600 0.016 0.000 1.388 42 M HN 0.110 nan 8.290 nan 0.000 0.419 43 V N -0.039 119.893 119.914 0.031 0.000 2.453 43 V HA -0.208 3.912 4.120 0.000 0.000 0.247 43 V C 2.114 178.234 176.094 0.044 0.000 1.048 43 V CA 1.925 64.245 62.300 0.033 0.000 1.049 43 V CB -0.875 30.963 31.823 0.024 0.000 0.672 43 V HN 0.498 nan 8.190 nan 0.000 0.457 44 E N 0.124 120.353 120.200 0.048 0.000 2.077 44 E HA -0.268 4.082 4.350 0.000 0.000 0.193 44 E C 2.282 178.946 176.600 0.108 0.000 0.989 44 E CA 1.406 57.841 56.400 0.059 0.000 0.800 44 E CB -0.179 29.555 29.700 0.055 0.000 0.746 44 E HN 0.689 nan 8.360 nan 0.000 0.452 45 Q N 0.046 119.925 119.800 0.131 0.000 2.079 45 Q HA -0.097 4.243 4.340 0.000 0.000 0.200 45 Q C 2.330 178.476 176.000 0.243 0.000 0.974 45 Q CA 1.202 57.144 55.803 0.233 0.000 0.840 45 Q CB -0.137 28.655 28.738 0.089 0.000 0.898 45 Q HN 0.315 nan 8.270 nan 0.000 0.430 46 C N 0.489 119.863 119.300 0.124 0.000 2.466 46 C HA 0.002 4.462 4.460 0.000 0.000 0.283 46 C C 2.249 177.286 174.990 0.079 0.000 1.472 46 C CA 0.439 59.515 59.018 0.096 0.000 1.765 46 C CB -0.955 26.819 27.740 0.055 0.000 1.724 46 C HN 0.422 nan 8.230 nan 0.000 0.560 47 L N -0.199 121.068 121.223 0.073 0.000 2.316 47 L HA 0.044 4.384 4.340 0.000 0.000 0.207 47 L C 2.636 179.498 176.870 -0.014 0.000 1.070 47 L CA 0.944 55.799 54.840 0.025 0.000 0.820 47 L CB -0.547 41.520 42.059 0.013 0.000 0.992 47 L HN 0.300 nan 8.230 nan 0.000 0.466 48 E N 0.554 120.735 120.200 -0.031 0.000 2.051 48 E HA -0.145 4.205 4.350 0.000 0.000 0.189 48 E C 1.859 178.239 176.600 -0.367 0.000 0.979 48 E CA 1.320 57.563 56.400 -0.261 0.000 0.803 48 E CB 0.078 29.500 29.700 -0.463 0.000 0.761 48 E HN 0.395 nan 8.360 nan 0.000 0.451 49 F N 1.060 121.002 119.950 -0.013 0.000 2.754 49 F HA 0.131 4.658 4.527 0.000 0.000 0.297 49 F C 0.805 176.598 175.800 -0.012 0.000 1.122 49 F CA 0.563 58.557 58.000 -0.009 0.000 1.400 49 F CB 0.134 39.130 39.000 -0.007 0.000 1.117 49 F HN -0.094 nan 8.300 nan 0.000 0.587 50 S N 0.243 116.022 115.700 0.133 0.000 3.405 50 S HA -0.164 4.306 4.470 0.000 0.000 0.373 50 S C -2.028 172.599 174.600 0.045 0.000 0.939 50 S CA -0.351 57.885 58.200 0.060 0.000 1.295 50 S CB -2.409 60.801 63.200 0.017 0.000 0.919 50 S HN 0.282 nan 8.310 nan 0.000 0.535 51 P HA 0.128 nan 4.420 nan 0.000 0.272 51 P C 1.001 178.251 177.300 -0.083 0.000 1.254 51 P CA -0.502 62.603 63.100 0.008 0.000 0.795 51 P CB 0.645 32.360 31.700 0.025 0.000 1.022 52 R N -0.477 119.920 120.500 -0.172 0.000 2.075 52 R HA -0.000 4.340 4.340 0.000 0.000 0.226 52 R C 0.221 176.128 176.300 -0.655 0.000 1.114 52 R CA 1.179 56.997 56.100 -0.471 0.000 0.972 52 R CB -0.002 29.927 30.300 -0.617 0.000 0.869 52 R HN 0.512 nan 8.270 nan 0.000 0.437 53 Y N -1.630 118.678 120.300 0.012 0.000 2.605 53 Y HA 0.661 5.211 4.550 0.000 0.000 0.343 53 Y C -0.619 175.284 175.900 0.005 0.000 1.036 53 Y CA -1.300 56.804 58.100 0.007 0.000 1.065 53 Y CB 2.153 40.614 38.460 0.002 0.000 1.288 53 Y HN -0.028 nan 8.280 nan 0.000 0.481 54 A N 1.016 123.944 122.820 0.180 0.000 2.427 54 A HA 0.796 5.116 4.320 0.000 0.000 0.298 54 A C -1.952 175.677 177.584 0.074 0.000 1.036 54 A CA -0.666 51.427 52.037 0.094 0.000 0.701 54 A CB 1.127 20.164 19.000 0.063 0.000 1.250 54 A HN 0.462 nan 8.150 nan 0.000 0.412 55 V N 3.874 123.814 119.914 0.043 0.000 2.487 55 V HA 0.543 4.663 4.120 0.000 0.000 0.298 55 V C -0.381 175.720 176.094 0.011 0.000 1.028 55 V CA -0.615 61.698 62.300 0.021 0.000 0.860 55 V CB 1.563 33.389 31.823 0.004 0.000 0.991 55 V HN 0.926 nan 8.190 nan 0.000 0.427 56 M N 1.872 121.477 119.600 0.009 0.000 2.573 56 M HA 0.406 4.886 4.480 0.000 0.000 0.309 56 M C 1.118 177.418 176.300 -0.000 0.000 1.202 56 M CA -0.766 54.537 55.300 0.005 0.000 0.975 56 M CB 0.849 33.453 32.600 0.008 0.000 1.600 56 M HN 0.694 nan 8.290 nan 0.000 0.479 57 D N 0.986 121.386 120.400 -0.001 0.000 2.133 57 D HA -0.153 4.487 4.640 0.000 0.000 0.195 57 D C -0.221 176.077 176.300 -0.003 0.000 0.997 57 D CA 1.791 55.789 54.000 -0.003 0.000 0.840 57 D CB 0.411 41.210 40.800 -0.002 0.000 0.947 57 D HN 0.758 nan 8.370 nan 0.000 0.452 58 D N -2.893 117.506 120.400 -0.001 0.000 2.579 58 D HA 0.224 4.864 4.640 0.000 0.000 0.257 58 D C 0.604 176.904 176.300 -0.000 0.000 1.176 58 D CA -0.694 53.305 54.000 -0.002 0.000 0.914 58 D CB 0.698 41.497 40.800 -0.001 0.000 1.431 58 D HN -0.119 nan 8.370 nan 0.000 0.454 59 E N 0.153 120.352 120.200 -0.001 0.000 2.048 59 E HA -0.299 4.051 4.350 0.000 0.000 0.202 59 E C 2.067 178.669 176.600 0.002 0.000 1.021 59 E CA 1.917 58.317 56.400 -0.000 0.000 0.825 59 E CB -0.389 29.311 29.700 -0.001 0.000 0.756 59 E HN 0.533 nan 8.360 nan 0.000 0.454 60 A N 1.247 124.068 122.820 0.002 0.000 1.859 60 A HA -0.273 4.047 4.320 0.000 0.000 0.217 60 A C 2.413 180.000 177.584 0.004 0.000 1.198 60 A CA 2.311 54.349 52.037 0.003 0.000 0.629 60 A CB -0.881 18.120 19.000 0.002 0.000 0.830 60 A HN 0.203 nan 8.150 nan 0.000 0.446 61 S N -0.110 115.592 115.700 0.004 0.000 2.400 61 S HA -0.068 4.402 4.470 0.000 0.000 0.232 61 S C 2.211 176.816 174.600 0.008 0.000 1.025 61 S CA 1.298 59.501 58.200 0.006 0.000 0.993 61 S CB -0.516 62.687 63.200 0.005 0.000 0.808 61 S HN 0.835 nan 8.310 nan 0.000 0.478 62 A N 2.142 124.967 122.820 0.008 0.000 1.855 62 A HA -0.084 4.236 4.320 0.000 0.000 0.215 62 A C 2.097 179.689 177.584 0.012 0.000 1.191 62 A CA 1.364 53.408 52.037 0.011 0.000 0.613 62 A CB -0.518 18.488 19.000 0.009 0.000 0.829 62 A HN 0.247 nan 8.150 nan 0.000 0.442 63 K N 0.160 120.566 120.400 0.010 0.000 2.015 63 K HA -0.174 4.146 4.320 0.000 0.000 0.216 63 K C 1.972 178.579 176.600 0.010 0.000 1.052 63 K CA 1.982 58.275 56.287 0.009 0.000 0.937 63 K CB -1.000 31.505 32.500 0.007 0.000 0.719 63 K HN 0.495 nan 8.250 nan 0.000 0.446 64 L N 0.726 121.954 121.223 0.009 0.000 1.990 64 L HA -0.255 4.085 4.340 0.000 0.000 0.213 64 L C 2.595 179.471 176.870 0.011 0.000 1.072 64 L CA 1.568 56.413 54.840 0.009 0.000 0.755 64 L CB -0.498 41.565 42.059 0.008 0.000 0.889 64 L HN 0.246 nan 8.230 nan 0.000 0.432 65 L N 0.525 121.755 121.223 0.013 0.000 2.013 65 L HA -0.306 4.034 4.340 0.000 0.000 0.212 65 L C 2.556 179.436 176.870 0.018 0.000 1.073 65 L CA 2.388 57.237 54.840 0.016 0.000 0.753 65 L CB -0.814 41.256 42.059 0.018 0.000 0.890 65 L HN 0.279 nan 8.230 nan 0.000 0.432 66 K N -1.384 119.027 120.400 0.018 0.000 2.009 66 K HA -0.187 4.133 4.320 0.000 0.000 0.210 66 K C 1.921 178.530 176.600 0.015 0.000 1.049 66 K CA 2.157 58.456 56.287 0.019 0.000 0.929 66 K CB -0.450 32.062 32.500 0.020 0.000 0.714 66 K HN 0.422 nan 8.250 nan 0.000 0.440 67 T N 1.688 116.250 114.554 0.013 0.000 2.653 67 T HA -0.238 4.112 4.350 0.000 0.000 0.268 67 T C 1.842 176.547 174.700 0.010 0.000 1.035 67 T CA 2.241 64.347 62.100 0.010 0.000 1.154 67 T CB -0.194 68.679 68.868 0.009 0.000 0.862 67 T HN 0.308 nan 8.240 nan 0.000 0.441 68 M N 0.207 119.814 119.600 0.011 0.000 2.081 68 M HA 0.081 4.561 4.480 0.000 0.000 0.261 68 M C 2.427 178.733 176.300 0.011 0.000 1.075 68 M CA 1.453 56.759 55.300 0.010 0.000 1.133 68 M CB -0.746 31.861 32.600 0.011 0.000 1.330 68 M HN 0.121 nan 8.290 nan 0.000 0.414 69 L N 0.224 121.455 121.223 0.014 0.000 2.051 69 L HA -0.295 4.045 4.340 0.000 0.000 0.214 69 L C 2.759 179.636 176.870 0.011 0.000 1.076 69 L CA 1.715 56.564 54.840 0.014 0.000 0.758 69 L CB -0.683 41.387 42.059 0.018 0.000 0.890 69 L HN 0.483 nan 8.230 nan 0.000 0.433 70 Q N 0.338 120.145 119.800 0.011 0.000 2.049 70 Q HA -0.220 4.120 4.340 0.000 0.000 0.198 70 Q C 1.600 177.603 176.000 0.006 0.000 0.971 70 Q CA 1.334 57.142 55.803 0.008 0.000 0.833 70 Q CB 0.077 28.821 28.738 0.010 0.000 0.896 70 Q HN 0.612 nan 8.270 nan 0.000 0.434 71 Q N -0.682 119.121 119.800 0.006 0.000 2.404 71 Q HA -0.002 4.338 4.340 0.000 0.000 0.272 71 Q C 0.401 176.403 176.000 0.004 0.000 0.939 71 Q CA 0.106 55.912 55.803 0.005 0.000 0.945 71 Q CB 0.640 29.381 28.738 0.005 0.000 1.195 71 Q HN 0.236 nan 8.270 nan 0.000 0.415 72 Q N -0.609 119.193 119.800 0.003 0.000 1.982 72 Q HA 0.131 4.471 4.340 0.000 0.000 0.208 72 Q C 0.345 176.345 176.000 0.000 0.000 0.751 72 Q CA 0.625 56.429 55.803 0.002 0.000 0.914 72 Q CB 1.567 30.308 28.738 0.004 0.000 1.207 72 Q HN 0.710 nan 8.270 nan 0.000 0.433 73 G N 1.862 110.662 108.800 0.000 0.000 2.171 73 G HA2 -0.215 3.745 3.960 0.000 0.000 0.238 73 G HA3 -0.215 3.745 3.960 0.000 0.000 0.238 73 G C -0.111 174.788 174.900 -0.003 0.000 1.039 73 G CA 0.671 45.770 45.100 -0.002 0.000 0.759 73 G HN 0.174 nan 8.290 nan 0.000 0.501 74 S N -1.004 114.696 115.700 -0.000 0.000 2.457 74 S HA 0.559 5.029 4.470 0.000 0.000 0.289 74 S C 1.565 176.162 174.600 -0.005 0.000 1.163 74 S CA -0.540 57.660 58.200 -0.001 0.000 1.078 74 S CB 0.780 63.983 63.200 0.006 0.000 0.987 74 S HN 0.407 nan 8.310 nan 0.000 0.482 75 R N 1.963 122.455 120.500 -0.013 0.000 2.276 75 R HA 0.039 4.379 4.340 0.000 0.000 0.203 75 R C 0.351 176.629 176.300 -0.036 0.000 1.017 75 R CA 0.350 56.436 56.100 -0.023 0.000 1.010 75 R CB -0.200 30.081 30.300 -0.032 0.000 0.900 75 R HN 0.500 nan 8.270 nan 0.000 0.469 76 T N 2.862 117.399 114.554 -0.029 0.000 2.758 76 T HA -0.026 4.324 4.350 0.000 0.000 0.281 76 T C 0.050 174.750 174.700 0.001 0.000 0.963 76 T CA 0.482 62.560 62.100 -0.036 0.000 1.201 76 T CB 0.134 68.999 68.868 -0.004 0.000 0.906 76 T HN 0.185 nan 8.240 nan 0.000 0.528 77 E N 2.194 122.397 120.200 0.005 0.000 2.383 77 E HA 0.319 4.669 4.350 0.000 0.000 0.264 77 E C -0.340 176.352 176.600 0.153 0.000 1.050 77 E CA -0.559 55.901 56.400 0.099 0.000 0.896 77 E CB 0.965 30.772 29.700 0.179 0.000 0.982 77 E HN 0.255 nan 8.360 nan 0.000 0.424 78 V N 3.554 123.535 119.914 0.112 0.000 2.628 78 V HA 0.452 4.572 4.120 0.000 0.000 0.306 78 V C 0.096 176.229 176.094 0.065 0.000 1.045 78 V CA -0.615 61.738 62.300 0.089 0.000 0.905 78 V CB 1.260 33.115 31.823 0.053 0.000 0.997 78 V HN 0.510 nan 8.190 nan 0.000 0.436 79 L N 2.670 123.920 121.223 0.045 0.000 2.250 79 L HA 0.925 5.265 4.340 0.000 0.000 0.252 79 L C -0.312 176.559 176.870 0.002 0.000 1.054 79 L CA -0.572 54.272 54.840 0.006 0.000 0.856 79 L CB 2.579 44.618 42.059 -0.034 0.000 1.443 79 L HN 0.808 nan 8.230 nan 0.000 0.427 80 S N -0.874 114.819 115.700 -0.011 0.000 2.547 80 S HA 0.892 5.362 4.470 0.000 0.000 0.270 80 S C -0.584 174.007 174.600 -0.016 0.000 1.150 80 S CA -0.175 58.020 58.200 -0.009 0.000 0.850 80 S CB 1.858 65.056 63.200 -0.003 0.000 1.118 80 S HN 1.502 nan 8.310 nan 0.000 0.461 81 G N 1.110 109.902 108.800 -0.014 0.000 2.612 81 G HA2 -0.038 3.922 3.960 0.000 0.000 0.686 81 G HA3 -0.038 3.922 3.960 0.000 0.000 0.686 81 G C 0.060 174.947 174.900 -0.020 0.000 1.274 81 G CA 0.178 45.268 45.100 -0.016 0.000 0.849 81 G HN 0.974 nan 8.290 nan 0.000 0.595 82 Q N -0.645 119.143 119.800 -0.020 0.000 2.050 82 Q HA -0.170 4.170 4.340 0.000 0.000 0.202 82 Q C 2.579 178.561 176.000 -0.030 0.000 0.980 82 Q CA 2.431 58.221 55.803 -0.022 0.000 0.840 82 Q CB -0.164 28.563 28.738 -0.018 0.000 0.898 82 Q HN 0.616 nan 8.270 nan 0.000 0.424 83 Q N 0.128 119.909 119.800 -0.033 0.000 2.135 83 Q HA -0.151 4.189 4.340 0.000 0.000 0.204 83 Q C 1.727 177.696 176.000 -0.052 0.000 0.981 83 Q CA 1.967 57.745 55.803 -0.041 0.000 0.856 83 Q CB -0.518 28.197 28.738 -0.039 0.000 0.902 83 Q HN 0.479 nan 8.270 nan 0.000 0.425 84 A N 0.099 122.888 122.820 -0.052 0.000 1.933 84 A HA -0.049 4.271 4.320 0.000 0.000 0.218 84 A C 2.284 179.828 177.584 -0.066 0.000 1.175 84 A CA 1.860 53.855 52.037 -0.069 0.000 0.628 84 A CB -1.134 17.829 19.000 -0.061 0.000 0.814 84 A HN 0.521 nan 8.150 nan 0.000 0.444 85 A N -0.952 121.841 122.820 -0.046 0.000 1.902 85 A HA -0.174 4.146 4.320 0.000 0.000 0.217 85 A C 2.300 179.857 177.584 -0.045 0.000 1.181 85 A CA 1.661 53.675 52.037 -0.038 0.000 0.623 85 A CB -1.312 17.671 19.000 -0.028 0.000 0.818 85 A HN 0.598 nan 8.150 nan 0.000 0.443 86 C N -0.180 119.090 119.300 -0.049 0.000 2.413 86 C HA -0.105 4.355 4.460 0.000 0.000 0.277 86 C C 2.249 177.202 174.990 -0.061 0.000 1.265 86 C CA 1.153 60.138 59.018 -0.056 0.000 1.752 86 C CB -1.127 26.580 27.740 -0.056 0.000 1.998 86 C HN 0.595 nan 8.230 nan 0.000 0.489 87 D N 0.290 120.648 120.400 -0.070 0.000 2.224 87 D HA -0.057 4.583 4.640 0.000 0.000 0.205 87 D C 2.126 178.378 176.300 -0.080 0.000 0.965 87 D CA 0.899 54.850 54.000 -0.081 0.000 0.852 87 D CB -0.302 40.435 40.800 -0.106 0.000 0.947 87 D HN 0.382 nan 8.370 nan 0.000 0.494 88 M N 0.452 120.009 119.600 -0.071 0.000 2.229 88 M HA 0.015 4.495 4.480 0.000 0.000 0.264 88 M C 2.050 178.341 176.300 -0.016 0.000 1.063 88 M CA 0.558 55.836 55.300 -0.038 0.000 1.114 88 M CB -0.915 31.675 32.600 -0.017 0.000 1.387 88 M HN -0.078 nan 8.290 nan 0.000 0.420 89 A N -0.592 122.209 122.820 -0.031 0.000 2.235 89 A HA 0.363 4.683 4.320 0.000 0.000 0.208 89 A C 1.896 179.460 177.584 -0.033 0.000 1.172 89 A CA 1.173 53.191 52.037 -0.032 0.000 0.786 89 A CB -0.483 18.489 19.000 -0.047 0.000 0.804 89 A HN 0.438 nan 8.150 nan 0.000 0.479 90 A N -1.134 121.666 122.820 -0.032 0.000 2.508 90 A HA 0.526 4.846 4.320 0.000 0.000 0.250 90 A C 0.203 177.778 177.584 -0.015 0.000 1.208 90 A CA -0.344 51.675 52.037 -0.030 0.000 0.960 90 A CB -0.017 18.957 19.000 -0.043 0.000 1.099 90 A HN 0.263 nan 8.150 nan 0.000 0.542 91 L N 0.935 122.156 121.223 -0.003 0.000 2.529 91 L HA 0.001 4.341 4.340 0.000 0.000 0.287 91 L C 1.686 178.570 176.870 0.024 0.000 1.241 91 L CA 0.479 55.331 54.840 0.020 0.000 0.857 91 L CB -0.108 41.988 42.059 0.061 0.000 1.113 91 L HN 0.354 nan 8.230 nan 0.000 0.504 92 E N 1.454 121.670 120.200 0.027 0.000 2.023 92 E HA -0.203 4.147 4.350 0.000 0.000 0.196 92 E C 1.358 177.977 176.600 0.031 0.000 1.003 92 E CA 1.678 58.093 56.400 0.024 0.000 0.809 92 E CB -0.001 29.713 29.700 0.024 0.000 0.755 92 E HN 0.624 nan 8.360 nan 0.000 0.449 93 D N 0.548 120.972 120.400 0.041 0.000 2.271 93 D HA -0.099 4.541 4.640 0.000 0.000 0.207 93 D C 0.496 176.823 176.300 0.045 0.000 0.983 93 D CA 0.317 54.343 54.000 0.042 0.000 0.878 93 D CB -0.029 40.799 40.800 0.047 0.000 0.920 93 D HN -0.012 nan 8.370 nan 0.000 0.479 94 V N 2.353 122.295 119.914 0.046 0.000 2.529 94 V HA -0.038 4.082 4.120 0.000 0.000 0.292 94 V C 1.210 177.329 176.094 0.041 0.000 1.028 94 V CA 0.349 62.676 62.300 0.045 0.000 1.074 94 V CB 1.425 33.270 31.823 0.037 0.000 0.958 94 V HN -0.004 nan 8.190 nan 0.000 0.481 95 D N 2.360 122.791 120.400 0.052 0.000 2.566 95 D HA 0.093 4.733 4.640 0.000 0.000 0.253 95 D C 0.525 176.856 176.300 0.053 0.000 0.992 95 D CA 0.660 54.694 54.000 0.056 0.000 0.940 95 D CB 0.591 41.435 40.800 0.074 0.000 1.095 95 D HN 0.652 nan 8.370 nan 0.000 0.480 96 Q N 0.417 120.251 119.800 0.056 0.000 2.348 96 Q HA 0.622 4.962 4.340 0.000 0.000 0.271 96 Q C -1.056 174.947 176.000 0.005 0.000 1.067 96 Q CA -0.710 55.113 55.803 0.032 0.000 0.839 96 Q CB 3.481 32.248 28.738 0.047 0.000 1.354 96 Q HN -0.194 nan 8.270 nan 0.000 0.447 97 V N 2.185 122.087 119.914 -0.020 0.000 2.443 97 V HA 0.277 4.397 4.120 0.000 0.000 0.293 97 V C -0.892 175.173 176.094 -0.049 0.000 1.021 97 V CA -0.713 61.567 62.300 -0.033 0.000 0.848 97 V CB 1.540 33.341 31.823 -0.037 0.000 0.998 97 V HN 0.758 nan 8.190 nan 0.000 0.424 98 M N 5.504 125.070 119.600 -0.057 0.000 2.193 98 M HA 0.563 5.043 4.480 0.000 0.000 0.342 98 M C 0.290 176.559 176.300 -0.051 0.000 1.413 98 M CA -0.467 54.794 55.300 -0.066 0.000 1.191 98 M CB 0.454 33.003 32.600 -0.085 0.000 1.633 98 M HN 0.722 nan 8.290 nan 0.000 0.458 99 A N 4.922 127.717 122.820 -0.042 0.000 2.798 99 A HA 0.675 4.995 4.320 0.000 0.000 0.316 99 A C 0.742 178.315 177.584 -0.017 0.000 1.506 99 A CA 0.039 52.061 52.037 -0.024 0.000 1.162 99 A CB -0.648 18.347 19.000 -0.008 0.000 1.138 99 A HN 1.056 nan 8.150 nan 0.000 0.532 100 A N 2.702 125.508 122.820 -0.023 0.000 2.343 100 A HA 0.376 4.696 4.320 0.000 0.000 0.223 100 A C 0.635 178.211 177.584 -0.012 0.000 1.214 100 A CA -0.084 51.940 52.037 -0.021 0.000 0.900 100 A CB -0.093 18.887 19.000 -0.033 0.000 0.942 100 A HN 0.677 nan 8.150 nan 0.000 0.507 101 I N 2.443 123.008 120.570 -0.007 0.000 2.581 101 I HA 0.067 4.237 4.170 0.000 0.000 0.285 101 I C -0.003 176.116 176.117 0.004 0.000 1.129 101 I CA -0.087 61.212 61.300 -0.002 0.000 1.397 101 I CB 0.842 38.843 38.000 0.000 0.000 1.399 101 I HN 0.170 nan 8.210 nan 0.000 0.537 102 V N 3.973 123.887 119.914 0.000 0.000 2.427 102 V HA 1.014 5.134 4.120 0.000 0.000 0.286 102 V C 0.379 176.473 176.094 0.000 0.000 1.034 102 V CA -0.242 62.058 62.300 0.000 0.000 0.893 102 V CB 0.654 32.476 31.823 -0.001 0.000 0.982 102 V HN 1.076 nan 8.190 nan 0.000 0.452 103 G N 2.681 111.480 108.800 -0.002 0.000 2.440 103 G HA2 0.396 4.356 3.960 0.000 0.000 0.684 103 G HA3 0.396 4.356 3.960 0.000 0.000 0.684 103 G C 0.458 175.358 174.900 -0.000 0.000 1.309 103 G CA -0.319 44.780 45.100 -0.003 0.000 0.931 103 G HN 1.768 nan 8.290 nan 0.000 0.612 104 A N 0.041 122.860 122.820 -0.002 0.000 1.958 104 A HA 0.137 4.457 4.320 0.000 0.000 0.221 104 A C 2.940 180.532 177.584 0.012 0.000 1.178 104 A CA 3.627 55.665 52.037 0.002 0.000 0.642 104 A CB -0.907 18.092 19.000 -0.001 0.000 0.816 104 A HN 2.566 nan 8.150 nan 0.000 0.453 105 A N -1.093 121.732 122.820 0.008 0.000 2.139 105 A HA 0.112 4.432 4.320 0.000 0.000 0.221 105 A C 2.094 179.686 177.584 0.014 0.000 1.159 105 A CA 1.813 53.855 52.037 0.007 0.000 0.662 105 A CB -0.905 18.096 19.000 0.002 0.000 0.796 105 A HN 0.859 nan 8.150 nan 0.000 0.463 106 G N -1.252 107.563 108.800 0.025 0.000 2.887 106 G HA2 0.228 4.188 3.960 0.000 0.000 0.211 106 G HA3 0.228 4.188 3.960 0.000 0.000 0.211 106 G C 1.317 176.270 174.900 0.089 0.000 1.152 106 G CA 0.303 45.426 45.100 0.039 0.000 0.769 106 G HN 0.399 nan 8.290 nan 0.000 0.541 107 L N -0.002 121.286 121.223 0.109 0.000 1.994 107 L HA 0.005 4.345 4.340 0.000 0.000 0.208 107 L C 2.775 179.734 176.870 0.147 0.000 1.071 107 L CA 0.897 55.874 54.840 0.229 0.000 0.745 107 L CB -0.379 41.773 42.059 0.155 0.000 0.892 107 L HN 0.154 nan 8.230 nan 0.000 0.431 108 L N -0.684 120.570 121.223 0.052 0.000 2.093 108 L HA -0.119 4.221 4.340 0.000 0.000 0.208 108 L C -0.216 176.625 176.870 -0.050 0.000 1.085 108 L CA 1.216 56.050 54.840 -0.009 0.000 0.755 108 L CB -1.313 40.739 42.059 -0.011 0.000 0.904 108 L HN 0.212 nan 8.230 nan 0.000 0.435 109 P HA -0.066 nan 4.420 nan 0.000 0.220 109 P C 1.514 178.764 177.300 -0.083 0.000 1.152 109 P CA 1.126 64.195 63.100 -0.052 0.000 0.812 109 P CB 0.059 31.740 31.700 -0.031 0.000 0.792 110 T N -0.084 114.423 114.554 -0.078 0.000 2.777 110 T HA -0.121 4.229 4.350 0.000 0.000 0.266 110 T C 1.659 176.160 174.700 -0.330 0.000 1.040 110 T CA 0.906 62.923 62.100 -0.137 0.000 1.141 110 T CB -0.883 67.983 68.868 -0.004 0.000 0.868 110 T HN -0.024 nan 8.240 nan 0.000 0.444 111 L N 1.369 122.328 121.223 -0.439 0.000 2.046 111 L HA 0.052 4.392 4.340 0.000 0.000 0.208 111 L C 2.676 179.377 176.870 -0.281 0.000 1.077 111 L CA 1.705 56.239 54.840 -0.510 0.000 0.747 111 L CB -1.054 40.762 42.059 -0.405 0.000 0.896 111 L HN 0.244 nan 8.230 nan 0.000 0.432 112 A N -0.734 121.973 122.820 -0.187 0.000 1.908 112 A HA -0.197 4.123 4.320 0.000 0.000 0.218 112 A C 2.455 179.965 177.584 -0.123 0.000 1.181 112 A CA 2.016 53.974 52.037 -0.130 0.000 0.627 112 A CB -1.164 17.779 19.000 -0.096 0.000 0.818 112 A HN 0.526 nan 8.150 nan 0.000 0.445 113 A N -0.177 122.566 122.820 -0.128 0.000 1.902 113 A HA -0.099 4.221 4.320 0.000 0.000 0.217 113 A C 2.137 179.651 177.584 -0.116 0.000 1.181 113 A CA 1.582 53.556 52.037 -0.104 0.000 0.623 113 A CB -0.614 18.329 19.000 -0.095 0.000 0.818 113 A HN 0.516 nan 8.150 nan 0.000 0.443 114 I N -0.926 119.542 120.570 -0.171 0.000 2.179 114 I HA -0.266 3.904 4.170 0.000 0.000 0.242 114 I C 2.734 178.771 176.117 -0.132 0.000 1.088 114 I CA 1.415 62.614 61.300 -0.167 0.000 1.357 114 I CB -0.335 37.509 38.000 -0.260 0.000 1.051 114 I HN 0.285 nan 8.210 nan 0.000 0.409 115 R N 0.780 121.196 120.500 -0.140 0.000 2.120 115 R HA -0.083 4.257 4.340 0.000 0.000 0.234 115 R C 2.263 178.516 176.300 -0.078 0.000 1.123 115 R CA 1.303 57.339 56.100 -0.107 0.000 0.975 115 R CB -0.406 29.831 30.300 -0.105 0.000 0.866 115 R HN 0.343 nan 8.270 nan 0.000 0.446 116 A N 0.349 123.125 122.820 -0.073 0.000 2.168 116 A HA 0.121 4.441 4.320 0.000 0.000 0.215 116 A C 1.491 179.052 177.584 -0.039 0.000 1.152 116 A CA 0.886 52.892 52.037 -0.051 0.000 0.716 116 A CB -0.316 18.656 19.000 -0.046 0.000 0.794 116 A HN 0.461 nan 8.150 nan 0.000 0.465 117 G N -0.925 107.847 108.800 -0.047 0.000 2.176 117 G HA2 -0.256 3.704 3.960 0.000 0.000 0.252 117 G HA3 -0.256 3.704 3.960 0.000 0.000 0.252 117 G C 0.127 175.019 174.900 -0.012 0.000 1.024 117 G CA 0.632 45.714 45.100 -0.029 0.000 0.755 117 G HN 0.523 nan 8.290 nan 0.000 0.507 118 K N 0.589 120.975 120.400 -0.023 0.000 2.126 118 K HA 0.593 4.913 4.320 0.000 0.000 0.257 118 K C 0.994 177.588 176.600 -0.010 0.000 1.007 118 K CA 0.027 56.308 56.287 -0.010 0.000 0.928 118 K CB 0.420 32.909 32.500 -0.019 0.000 1.013 118 K HN 0.093 nan 8.250 nan 0.000 0.473 119 T N 2.097 116.655 114.554 0.007 0.000 2.870 119 T HA 0.286 4.636 4.350 0.000 0.000 0.300 119 T C 0.022 174.698 174.700 -0.039 0.000 0.989 119 T CA -0.074 62.023 62.100 -0.005 0.000 1.139 119 T CB 0.032 68.921 68.868 0.036 0.000 0.920 119 T HN 0.192 nan 8.240 nan 0.000 0.537 120 I N 3.519 124.044 120.570 -0.075 0.000 2.378 120 I HA 0.310 4.480 4.170 0.000 0.000 0.291 120 I C -0.183 175.865 176.117 -0.114 0.000 0.992 120 I CA -0.350 60.900 61.300 -0.083 0.000 1.154 120 I CB 1.539 39.490 38.000 -0.082 0.000 1.315 120 I HN 0.454 nan 8.210 nan 0.000 0.448 121 L N 7.003 128.168 121.223 -0.097 0.000 2.353 121 L HA 0.322 4.662 4.340 0.000 0.000 0.269 121 L C -0.168 176.651 176.870 -0.084 0.000 1.085 121 L CA -0.681 54.092 54.840 -0.112 0.000 0.938 121 L CB 0.315 42.316 42.059 -0.097 0.000 1.312 121 L HN 0.426 nan 8.230 nan 0.000 0.429 122 L N 3.355 124.523 121.223 -0.091 0.000 2.505 122 L HA 0.087 4.427 4.340 0.000 0.000 0.275 122 L C 1.220 178.070 176.870 -0.033 0.000 1.264 122 L CA 0.532 55.342 54.840 -0.050 0.000 1.148 122 L CB 0.369 42.392 42.059 -0.060 0.000 1.377 122 L HN 0.614 nan 8.230 nan 0.000 0.442 123 A N 4.314 127.119 122.820 -0.025 0.000 2.532 123 A HA 0.212 4.532 4.320 0.000 0.000 0.273 123 A C 0.592 178.175 177.584 -0.001 0.000 1.342 123 A CA 0.102 52.130 52.037 -0.015 0.000 0.929 123 A CB -0.896 18.087 19.000 -0.028 0.000 1.051 123 A HN 0.860 nan 8.150 nan 0.000 0.521 124 N N -1.208 117.497 118.700 0.007 0.000 2.651 124 N HA 0.075 4.815 4.740 0.000 0.000 0.277 124 N C 0.567 176.078 175.510 0.002 0.000 1.787 124 N CA -0.271 52.785 53.050 0.009 0.000 0.818 124 N CB 0.325 38.818 38.487 0.011 0.000 1.316 124 N HN 0.264 nan 8.380 nan 0.000 0.503 125 K N 0.237 120.650 120.400 0.021 0.000 2.107 125 K HA -0.336 3.984 4.320 0.000 0.000 0.211 125 K C 1.444 178.035 176.600 -0.016 0.000 1.049 125 K CA 1.892 58.190 56.287 0.018 0.000 0.927 125 K CB -0.205 32.374 32.500 0.131 0.000 0.714 125 K HN 0.243 nan 8.250 nan 0.000 0.452 126 E N 1.816 122.015 120.200 -0.001 0.000 2.233 126 E HA -0.278 4.072 4.350 0.000 0.000 0.210 126 E C 1.929 178.474 176.600 -0.091 0.000 1.046 126 E CA 2.319 58.707 56.400 -0.020 0.000 0.844 126 E CB -0.310 29.382 29.700 -0.014 0.000 0.741 126 E HN 0.575 nan 8.360 nan 0.000 0.465 127 S N -0.699 114.912 115.700 -0.148 0.000 2.442 127 S HA -0.135 4.335 4.470 0.000 0.000 0.236 127 S C 1.951 176.227 174.600 -0.540 0.000 1.007 127 S CA 1.161 59.160 58.200 -0.336 0.000 0.965 127 S CB -0.374 62.629 63.200 -0.329 0.000 0.773 127 S HN 0.358 nan 8.310 nan 0.000 0.504 128 L N 0.785 121.801 121.223 -0.345 0.000 2.341 128 L HA 0.097 4.437 4.340 0.000 0.000 0.214 128 L C 2.388 179.170 176.870 -0.147 0.000 1.115 128 L CA 0.259 54.909 54.840 -0.317 0.000 0.820 128 L CB -0.348 41.631 42.059 -0.133 0.000 0.944 128 L HN 0.224 nan 8.230 nan 0.000 0.452 129 V N -0.199 119.681 119.914 -0.056 0.000 2.515 129 V HA -0.231 3.889 4.120 0.000 0.000 0.250 129 V C 2.520 178.614 176.094 0.000 0.000 1.058 129 V CA 2.334 64.667 62.300 0.055 0.000 1.064 129 V CB -0.798 31.055 31.823 0.050 0.000 0.675 129 V HN 0.666 nan 8.190 nan 0.000 0.461 130 T N -3.496 110.988 114.554 -0.117 0.000 2.980 130 T HA -0.058 4.292 4.350 0.000 0.000 0.239 130 T C 1.487 176.061 174.700 -0.211 0.000 1.011 130 T CA 1.073 63.096 62.100 -0.127 0.000 1.171 130 T CB -0.567 68.229 68.868 -0.120 0.000 0.873 130 T HN 0.420 nan 8.240 nan 0.000 0.431 131 C N 2.457 121.534 119.300 -0.371 0.000 2.614 131 C HA 0.596 5.056 4.460 0.000 0.000 0.299 131 C C 2.665 177.311 174.990 -0.574 0.000 1.293 131 C CA -0.958 57.808 59.018 -0.419 0.000 1.713 131 C CB -1.647 25.819 27.740 -0.455 0.000 1.890 131 C HN 0.772 nan 8.230 nan 0.000 0.602 132 G N 1.666 110.063 108.800 -0.671 0.000 2.732 132 G HA2 -0.351 3.609 3.960 0.000 0.000 0.222 132 G HA3 -0.351 3.609 3.960 0.000 0.000 0.222 132 G C 1.747 175.808 174.900 -1.398 0.000 1.203 132 G CA 1.277 45.695 45.100 -1.137 0.000 0.780 132 G HN 0.580 nan 8.290 nan 0.000 0.621 133 R N -0.002 119.630 120.500 -1.447 0.000 2.120 133 R HA 0.077 4.417 4.340 0.000 0.000 0.234 133 R C 2.695 178.749 176.300 -0.411 0.000 1.123 133 R CA 0.984 56.458 56.100 -1.043 0.000 0.975 133 R CB -0.284 29.702 30.300 -0.523 0.000 0.866 133 R HN 0.468 nan 8.270 nan 0.000 0.446 134 L N -0.341 120.728 121.223 -0.257 0.000 2.005 134 L HA -0.166 4.174 4.340 0.000 0.000 0.207 134 L C 2.243 179.144 176.870 0.050 0.000 1.072 134 L CA 1.178 55.989 54.840 -0.048 0.000 0.744 134 L CB -0.571 41.518 42.059 0.050 0.000 0.895 134 L HN 0.117 nan 8.230 nan 0.000 0.433 135 F N -0.393 119.408 119.950 -0.247 0.000 2.095 135 F HA -0.247 4.280 4.527 0.000 0.000 0.298 135 F C 2.604 178.308 175.800 -0.159 0.000 1.104 135 F CA 1.283 59.169 58.000 -0.189 0.000 1.232 135 F CB -0.642 38.240 39.000 -0.196 0.000 0.987 135 F HN 0.022 nan 8.300 nan 0.000 0.475 136 M N -0.387 119.216 119.600 0.005 0.000 2.132 136 M HA -0.182 4.298 4.480 0.000 0.000 0.263 136 M C 1.935 178.248 176.300 0.021 0.000 1.065 136 M CA 1.381 56.699 55.300 0.030 0.000 1.122 136 M CB -1.357 31.296 32.600 0.088 0.000 1.365 136 M HN 0.070 nan 8.290 nan 0.000 0.411 137 D N 0.486 120.874 120.400 -0.020 0.000 2.123 137 D HA -0.099 4.541 4.640 0.000 0.000 0.196 137 D C 1.964 178.238 176.300 -0.043 0.000 0.992 137 D CA 1.725 55.715 54.000 -0.016 0.000 0.833 137 D CB 0.013 40.795 40.800 -0.029 0.000 0.954 137 D HN 0.326 nan 8.370 nan 0.000 0.455 138 A N 0.624 123.407 122.820 -0.062 0.000 1.908 138 A HA -0.163 4.157 4.320 0.000 0.000 0.218 138 A C 2.590 180.117 177.584 -0.095 0.000 1.181 138 A CA 1.420 53.400 52.037 -0.095 0.000 0.627 138 A CB -0.780 18.130 19.000 -0.151 0.000 0.818 138 A HN 0.163 nan 8.150 nan 0.000 0.445 139 V N 0.195 120.068 119.914 -0.068 0.000 2.343 139 V HA -0.285 3.836 4.120 0.000 0.000 0.247 139 V C 2.530 178.549 176.094 -0.124 0.000 1.051 139 V CA 2.410 64.680 62.300 -0.050 0.000 1.036 139 V CB -0.686 31.161 31.823 0.040 0.000 0.654 139 V HN 0.683 nan 8.190 nan 0.000 0.451 140 K N -0.179 120.139 120.400 -0.136 0.000 2.057 140 K HA -0.299 4.021 4.320 0.000 0.000 0.207 140 K C 2.277 178.714 176.600 -0.271 0.000 1.049 140 K CA 1.974 58.077 56.287 -0.307 0.000 0.931 140 K CB -0.109 32.309 32.500 -0.136 0.000 0.714 140 K HN 0.450 nan 8.250 nan 0.000 0.440 141 Q N 0.816 120.522 119.800 -0.155 0.000 2.002 141 Q HA -0.164 4.176 4.340 0.000 0.000 0.204 141 Q C 1.876 177.803 176.000 -0.123 0.000 0.988 141 Q CA 2.897 58.629 55.803 -0.119 0.000 0.843 141 Q CB -0.345 28.340 28.738 -0.088 0.000 0.908 141 Q HN 0.378 nan 8.270 nan 0.000 0.420 142 S N -1.215 114.416 115.700 -0.116 0.000 2.501 142 S HA 0.120 4.590 4.470 0.000 0.000 0.220 142 S C 0.171 174.715 174.600 -0.094 0.000 0.997 142 S CA 0.351 58.496 58.200 -0.091 0.000 0.919 142 S CB -0.032 63.122 63.200 -0.077 0.000 0.778 142 S HN 0.447 nan 8.310 nan 0.000 0.523 143 K N 0.930 121.239 120.400 -0.152 0.000 3.125 143 K HA -0.131 4.189 4.320 0.000 0.000 0.268 143 K C 0.052 176.668 176.600 0.026 0.000 1.078 143 K CA 0.306 56.509 56.287 -0.140 0.000 0.775 143 K CB -2.400 30.019 32.500 -0.136 0.000 1.253 143 K HN 0.648 nan 8.250 nan 0.000 0.486 144 A N 1.365 124.191 122.820 0.011 0.000 2.371 144 A HA 0.273 4.593 4.320 0.000 0.000 0.257 144 A C 0.346 177.967 177.584 0.061 0.000 1.089 144 A CA -0.165 51.884 52.037 0.020 0.000 0.794 144 A CB 0.760 19.742 19.000 -0.029 0.000 1.029 144 A HN 0.308 nan 8.150 nan 0.000 0.488 145 Q N 1.372 121.196 119.800 0.039 0.000 2.296 145 Q HA 0.495 4.835 4.340 0.000 0.000 0.262 145 Q C -1.185 174.759 176.000 -0.094 0.000 0.981 145 Q CA 0.508 56.306 55.803 -0.008 0.000 0.905 145 Q CB 0.310 29.033 28.738 -0.024 0.000 1.186 145 Q HN 0.598 nan 8.270 nan 0.000 0.399 146 L N 5.189 126.340 121.223 -0.121 0.000 2.322 146 L HA 0.526 4.866 4.340 0.000 0.000 0.279 146 L C -0.627 176.034 176.870 -0.348 0.000 1.036 146 L CA -0.793 53.941 54.840 -0.177 0.000 0.807 146 L CB 1.035 43.016 42.059 -0.130 0.000 1.226 146 L HN 0.601 nan 8.230 nan 0.000 0.433 147 L N 4.642 125.630 121.223 -0.392 0.000 2.457 147 L HA 0.382 4.722 4.340 0.000 0.000 0.266 147 L C -2.465 174.169 176.870 -0.394 0.000 0.979 147 L CA -1.775 52.690 54.840 -0.625 0.000 0.857 147 L CB 2.063 43.759 42.059 -0.606 0.000 1.213 147 L HN 0.285 nan 8.230 nan 0.000 0.418 148 P HA 0.030 nan 4.420 nan 0.000 0.267 148 P C 0.624 177.884 177.300 -0.068 0.000 1.209 148 P CA -0.020 63.009 63.100 -0.119 0.000 0.763 148 P CB 1.246 32.972 31.700 0.045 0.000 0.816 149 V N 2.818 122.713 119.914 -0.032 0.000 3.174 149 V HA -0.029 4.091 4.120 0.000 0.000 0.254 149 V C 0.976 177.073 176.094 0.004 0.000 1.120 149 V CA 0.882 63.171 62.300 -0.018 0.000 1.114 149 V CB -0.789 31.014 31.823 -0.034 0.000 0.756 149 V HN 0.571 nan 8.190 nan 0.000 0.467 150 D N -0.015 120.406 120.400 0.034 0.000 2.414 150 D HA -0.017 4.623 4.640 0.000 0.000 0.242 150 D C 1.350 177.638 176.300 -0.020 0.000 1.129 150 D CA 0.658 54.668 54.000 0.016 0.000 0.885 150 D CB 1.892 42.727 40.800 0.060 0.000 1.198 150 D HN 0.028 nan 8.370 nan 0.000 0.437 151 S N 2.185 117.830 115.700 -0.092 0.000 2.380 151 S HA -0.306 4.164 4.470 0.000 0.000 0.229 151 S C 1.500 176.020 174.600 -0.134 0.000 1.050 151 S CA 2.048 60.139 58.200 -0.183 0.000 1.100 151 S CB -0.210 62.816 63.200 -0.291 0.000 0.984 151 S HN 0.559 nan 8.310 nan 0.000 0.434 152 E N 0.180 120.297 120.200 -0.140 0.000 2.017 152 E HA -0.102 4.248 4.350 0.000 0.000 0.193 152 E C 1.950 178.521 176.600 -0.049 0.000 0.997 152 E CA 1.964 58.290 56.400 -0.123 0.000 0.804 152 E CB -0.565 28.990 29.700 -0.242 0.000 0.757 152 E HN 0.794 nan 8.360 nan 0.000 0.448 153 H N -0.082 119.065 119.070 0.128 0.000 2.421 153 H HA -0.048 4.508 4.556 0.000 0.000 0.298 153 H C 1.995 177.486 175.328 0.273 0.000 1.087 153 H CA 1.072 57.279 56.048 0.265 0.000 1.330 153 H CB 0.019 29.936 29.762 0.257 0.000 1.388 153 H HN 0.120 nan 8.280 nan 0.000 0.526 154 N N 1.100 119.939 118.700 0.232 0.000 2.120 154 N HA -0.164 4.576 4.740 0.000 0.000 0.188 154 N C 2.055 177.670 175.510 0.175 0.000 1.024 154 N CA 1.214 54.367 53.050 0.171 0.000 0.852 154 N CB -0.073 38.451 38.487 0.061 0.000 1.003 154 N HN 0.382 nan 8.380 nan 0.000 0.424 155 A N 1.346 124.236 122.820 0.117 0.000 1.877 155 A HA -0.081 4.240 4.320 0.000 0.000 0.216 155 A C 2.415 180.051 177.584 0.085 0.000 1.186 155 A CA 1.020 53.120 52.037 0.106 0.000 0.620 155 A CB -0.696 18.390 19.000 0.142 0.000 0.822 155 A HN 0.352 nan 8.150 nan 0.000 0.443 156 I N -1.797 118.805 120.570 0.053 0.000 2.127 156 I HA -0.276 3.894 4.170 0.000 0.000 0.241 156 I C 2.338 178.416 176.117 -0.066 0.000 1.075 156 I CA 1.905 63.124 61.300 -0.134 0.000 1.334 156 I CB -0.379 37.358 38.000 -0.439 0.000 1.040 156 I HN 0.480 nan 8.210 nan 0.000 0.405 157 F N 1.490 121.459 119.950 0.032 0.000 2.095 157 F HA -0.304 4.223 4.527 0.000 0.000 0.298 157 F C 2.657 178.520 175.800 0.106 0.000 1.104 157 F CA 1.792 59.893 58.000 0.167 0.000 1.232 157 F CB -0.355 38.802 39.000 0.261 0.000 0.987 157 F HN 0.060 nan 8.300 nan 0.000 0.475 158 Q N -0.431 119.518 119.800 0.249 0.000 2.297 158 Q HA -0.152 4.188 4.340 0.000 0.000 0.208 158 Q C 1.991 178.013 176.000 0.036 0.000 0.981 158 Q CA 1.569 57.435 55.803 0.104 0.000 0.876 158 Q CB -0.267 28.476 28.738 0.008 0.000 0.921 158 Q HN 0.392 nan 8.270 nan 0.000 0.446 159 S N -0.068 115.644 115.700 0.019 0.000 2.535 159 S HA 0.158 4.628 4.470 0.000 0.000 0.214 159 S C 0.692 175.332 174.600 0.068 0.000 0.980 159 S CA -0.098 58.127 58.200 0.042 0.000 0.907 159 S CB 0.310 63.532 63.200 0.036 0.000 0.790 159 S HN 0.153 nan 8.310 nan 0.000 0.510 160 L N 2.805 124.005 121.223 -0.038 0.000 2.439 160 L HA 0.393 4.733 4.340 0.000 0.000 0.259 160 L C -2.069 174.816 176.870 0.026 0.000 1.129 160 L CA -2.345 52.477 54.840 -0.030 0.000 0.803 160 L CB 0.314 42.294 42.059 -0.132 0.000 1.161 160 L HN -0.028 nan 8.230 nan 0.000 0.462 161 P HA 0.048 nan 4.420 nan 0.000 0.274 161 P C -0.268 177.031 177.300 -0.001 0.000 1.237 161 P CA -0.422 62.720 63.100 0.069 0.000 0.793 161 P CB 0.950 32.727 31.700 0.128 0.000 0.977 162 Q N 1.352 121.141 119.800 -0.018 0.000 2.045 162 Q HA -0.155 4.185 4.340 0.000 0.000 0.206 162 Q C -0.573 175.376 176.000 -0.085 0.000 0.991 162 Q CA 2.566 58.329 55.803 -0.066 0.000 0.851 162 Q CB -1.528 27.115 28.738 -0.159 0.000 0.911 162 Q HN 0.504 nan 8.270 nan 0.000 0.418 163 P HA -0.179 nan 4.420 nan 0.000 0.217 163 P C 1.222 178.517 177.300 -0.008 0.000 1.148 163 P CA 1.197 64.275 63.100 -0.037 0.000 0.828 163 P CB -0.141 31.546 31.700 -0.022 0.000 0.783 164 I N -0.096 120.469 120.570 -0.009 0.000 2.406 164 I HA -0.104 4.066 4.170 0.000 0.000 0.249 164 I C 2.592 178.717 176.117 0.013 0.000 1.122 164 I CA 1.165 62.455 61.300 -0.017 0.000 1.431 164 I CB -1.366 36.628 38.000 -0.010 0.000 1.087 164 I HN 0.069 nan 8.210 nan 0.000 0.424 165 Q N -0.060 119.765 119.800 0.041 0.000 2.079 165 Q HA -0.154 4.186 4.340 0.000 0.000 0.200 165 Q C 1.417 177.628 176.000 0.351 0.000 0.974 165 Q CA 1.141 57.001 55.803 0.094 0.000 0.840 165 Q CB -0.139 28.633 28.738 0.057 0.000 0.898 165 Q HN 0.648 nan 8.270 nan 0.000 0.430 166 H N -0.280 118.902 119.070 0.186 0.000 2.555 166 H HA 0.164 4.720 4.556 0.000 0.000 0.283 166 H C 0.142 175.508 175.328 0.064 0.000 1.037 166 H CA -0.088 56.107 56.048 0.245 0.000 1.169 166 H CB 0.378 30.304 29.762 0.274 0.000 1.375 166 H HN 0.232 nan 8.280 nan 0.000 0.582 167 N N 0.807 119.472 118.700 -0.059 0.000 2.330 167 N HA -0.022 4.718 4.740 0.000 0.000 0.249 167 N C -0.458 174.591 175.510 -0.769 0.000 1.413 167 N CA -0.081 52.522 53.050 -0.745 0.000 0.817 167 N CB 1.265 39.372 38.487 -0.635 0.000 1.362 167 N HN 0.192 nan 8.380 nan 0.000 0.499 168 L N 1.424 122.508 121.223 -0.231 0.000 2.700 168 L HA -0.013 4.327 4.340 0.000 0.000 0.276 168 L C 1.266 178.088 176.870 -0.080 0.000 1.200 168 L CA 2.143 56.942 54.840 -0.069 0.000 0.951 168 L CB -0.601 41.502 42.059 0.072 0.000 1.226 168 L HN 0.659 nan 8.230 nan 0.000 0.489 169 G N 4.768 113.538 108.800 -0.051 0.000 2.279 169 G HA2 -0.355 3.605 3.960 0.000 0.000 0.223 169 G HA3 -0.355 3.605 3.960 0.000 0.000 0.223 169 G C 0.348 175.355 174.900 0.179 0.000 1.015 169 G CA 0.461 45.601 45.100 0.066 0.000 0.621 169 G HN 0.835 nan 8.290 nan 0.000 0.506 170 Y N -0.374 119.969 120.300 0.072 0.000 2.563 170 Y HA 0.825 5.375 4.550 0.000 0.000 0.250 170 Y C 1.114 177.056 175.900 0.070 0.000 1.126 170 Y CA 0.020 58.163 58.100 0.072 0.000 1.231 170 Y CB -0.275 38.222 38.460 0.062 0.000 1.288 170 Y HN 0.711 nan 8.280 nan 0.000 0.537 171 A N 1.071 123.814 122.820 -0.128 0.000 2.257 171 A HA 0.404 4.724 4.320 0.000 0.000 0.289 171 A C -1.100 176.490 177.584 0.009 0.000 1.095 171 A CA -0.238 51.764 52.037 -0.059 0.000 0.836 171 A CB 0.340 19.264 19.000 -0.128 0.000 1.111 171 A HN 0.407 nan 8.150 nan 0.000 0.497 172 D N 0.350 120.761 120.400 0.018 0.000 2.274 172 D HA 0.427 5.067 4.640 0.000 0.000 0.239 172 D C 1.033 177.333 176.300 -0.000 0.000 1.104 172 D CA -0.344 53.667 54.000 0.018 0.000 0.840 172 D CB 0.494 41.309 40.800 0.025 0.000 1.100 172 D HN 0.372 nan 8.370 nan 0.000 0.477 173 L N 3.072 124.289 121.223 -0.010 0.000 1.955 173 L HA -0.170 4.170 4.340 0.000 0.000 0.213 173 L C 2.291 179.135 176.870 -0.045 0.000 1.072 173 L CA 1.696 56.513 54.840 -0.039 0.000 0.755 173 L CB -0.655 41.372 42.059 -0.052 0.000 0.888 173 L HN 0.607 nan 8.230 nan 0.000 0.432 174 E N 0.130 120.310 120.200 -0.033 0.000 2.160 174 E HA -0.313 4.037 4.350 0.000 0.000 0.195 174 E C 2.007 178.600 176.600 -0.011 0.000 0.991 174 E CA 1.485 57.869 56.400 -0.027 0.000 0.810 174 E CB -0.356 29.333 29.700 -0.018 0.000 0.742 174 E HN 0.355 nan 8.360 nan 0.000 0.466 175 Q N 0.456 120.254 119.800 -0.003 0.000 2.291 175 Q HA 0.019 4.359 4.340 0.000 0.000 0.205 175 Q C 0.711 176.717 176.000 0.010 0.000 0.970 175 Q CA 1.288 57.095 55.803 0.007 0.000 0.876 175 Q CB -0.008 28.738 28.738 0.013 0.000 0.935 175 Q HN 0.346 nan 8.270 nan 0.000 0.455 176 N N -1.181 117.522 118.700 0.005 0.000 2.238 176 N HA 0.181 4.921 4.740 0.000 0.000 0.222 176 N C 0.102 175.637 175.510 0.042 0.000 1.133 176 N CA 0.688 53.749 53.050 0.018 0.000 0.854 176 N CB 1.235 39.727 38.487 0.008 0.000 1.041 176 N HN 0.362 nan 8.380 nan 0.000 0.510 177 G N 0.236 109.054 108.800 0.029 0.000 2.176 177 G HA2 -0.264 3.696 3.960 0.000 0.000 0.253 177 G HA3 -0.264 3.696 3.960 0.000 0.000 0.253 177 G C 0.081 174.969 174.900 -0.020 0.000 0.979 177 G CA 0.040 45.180 45.100 0.067 0.000 0.641 177 G HN 0.176 nan 8.290 nan 0.000 0.530 178 V N 0.506 120.322 119.914 -0.162 0.000 2.607 178 V HA 0.457 4.577 4.120 0.000 0.000 0.289 178 V C 1.500 177.471 176.094 -0.205 0.000 1.053 178 V CA 0.159 62.245 62.300 -0.356 0.000 0.996 178 V CB 1.669 33.274 31.823 -0.364 0.000 0.995 178 V HN 0.081 nan 8.190 nan 0.000 0.476 179 V N 2.674 122.460 119.914 -0.214 0.000 3.048 179 V HA 0.192 4.312 4.120 0.000 0.000 0.241 179 V C 0.637 176.658 176.094 -0.121 0.000 1.129 179 V CA 1.275 63.502 62.300 -0.121 0.000 1.128 179 V CB 0.884 32.658 31.823 -0.082 0.000 0.849 179 V HN 1.016 nan 8.190 nan 0.000 0.475 180 S N -1.257 114.345 115.700 -0.163 0.000 2.615 180 S HA 0.601 5.071 4.470 0.000 0.000 0.268 180 S C -1.369 173.126 174.600 -0.175 0.000 1.146 180 S CA -0.690 57.429 58.200 -0.136 0.000 0.818 180 S CB 1.815 64.963 63.200 -0.087 0.000 1.111 180 S HN 0.025 nan 8.310 nan 0.000 0.465 181 I N 1.383 121.862 120.570 -0.152 0.000 2.389 181 I HA 0.377 4.547 4.170 0.000 0.000 0.288 181 I C -1.447 174.608 176.117 -0.105 0.000 0.999 181 I CA -0.829 60.365 61.300 -0.178 0.000 1.129 181 I CB 1.538 39.397 38.000 -0.234 0.000 1.288 181 I HN 0.476 nan 8.210 nan 0.000 0.444 182 L N 7.362 128.530 121.223 -0.091 0.000 2.257 182 L HA 0.349 4.689 4.340 0.000 0.000 0.290 182 L C -0.449 176.411 176.870 -0.017 0.000 1.044 182 L CA -0.254 54.561 54.840 -0.042 0.000 0.810 182 L CB 1.089 43.118 42.059 -0.050 0.000 1.193 182 L HN 0.405 nan 8.230 nan 0.000 0.425 183 L N 4.349 125.583 121.223 0.019 0.000 2.264 183 L HA 0.517 4.857 4.340 0.000 0.000 0.287 183 L C 0.456 177.358 176.870 0.053 0.000 1.039 183 L CA 0.035 54.896 54.840 0.035 0.000 0.829 183 L CB 0.826 42.924 42.059 0.066 0.000 1.211 183 L HN 0.752 nan 8.230 nan 0.000 0.427 184 T N 1.497 116.093 114.554 0.071 0.000 2.913 184 T HA 0.893 5.243 4.350 0.000 0.000 0.287 184 T C 0.171 174.916 174.700 0.076 0.000 1.008 184 T CA -0.265 61.903 62.100 0.113 0.000 1.067 184 T CB 1.642 70.629 68.868 0.199 0.000 0.996 184 T HN 0.890 nan 8.240 nan 0.000 0.513 185 G N -0.088 108.748 108.800 0.061 0.000 2.732 185 G HA2 0.447 4.407 3.960 0.000 0.000 0.296 185 G HA3 0.447 4.407 3.960 0.000 0.000 0.296 185 G C 0.541 175.422 174.900 -0.033 0.000 1.448 185 G CA -0.211 44.888 45.100 -0.003 0.000 0.911 185 G HN 0.913 nan 8.290 nan 0.000 0.528 186 S N 0.091 115.749 115.700 -0.068 0.000 2.402 186 S HA 0.192 4.662 4.470 0.000 0.000 0.233 186 S C 1.977 176.530 174.600 -0.079 0.000 1.030 186 S CA 1.595 59.736 58.200 -0.097 0.000 1.003 186 S CB -0.224 62.914 63.200 -0.104 0.000 0.813 186 S HN 2.725 nan 8.310 nan 0.000 0.477 187 G N 0.323 109.055 108.800 -0.113 0.000 2.144 187 G HA2 0.346 4.306 3.960 0.000 0.000 0.218 187 G HA3 0.346 4.306 3.960 0.000 0.000 0.218 187 G C 0.924 175.806 174.900 -0.031 0.000 0.988 187 G CA 0.109 45.109 45.100 -0.167 0.000 0.659 187 G HN 1.907 nan 8.290 nan 0.000 0.522 188 G N -0.511 108.266 108.800 -0.039 0.000 2.785 188 G HA2 0.189 4.149 3.960 0.000 0.000 0.685 188 G HA3 0.189 4.149 3.960 0.000 0.000 0.685 188 G C -0.792 174.094 174.900 -0.023 0.000 1.480 188 G CA 0.190 45.277 45.100 -0.021 0.000 0.915 188 G HN 0.830 nan 8.290 nan 0.000 0.576 189 P HA 0.103 nan 4.420 nan 0.000 0.245 189 P C 0.952 178.339 177.300 0.145 0.000 1.212 189 P CA 0.850 63.913 63.100 -0.063 0.000 0.774 189 P CB -0.013 31.608 31.700 -0.132 0.000 0.999 190 F N 0.587 120.552 119.950 0.024 0.000 2.641 190 F HA 0.258 4.785 4.527 0.000 0.000 0.302 190 F C 2.260 178.073 175.800 0.022 0.000 1.098 190 F CA -0.820 57.163 58.000 -0.029 0.000 1.318 190 F CB 0.052 38.976 39.000 -0.127 0.000 1.035 190 F HN -0.121 nan 8.300 nan 0.000 0.551 191 R N 0.842 121.496 120.500 0.256 0.000 2.159 191 R HA -0.145 4.195 4.340 0.000 0.000 0.237 191 R C 0.971 177.344 176.300 0.122 0.000 1.131 191 R CA 1.652 57.890 56.100 0.229 0.000 0.982 191 R CB -0.398 30.028 30.300 0.211 0.000 0.868 191 R HN 0.360 nan 8.270 nan 0.000 0.453 192 E N 0.426 120.685 120.200 0.098 0.000 2.389 192 E HA 0.078 4.428 4.350 0.000 0.000 0.199 192 E C -0.211 176.401 176.600 0.020 0.000 0.978 192 E CA 0.015 56.446 56.400 0.051 0.000 0.912 192 E CB 0.732 30.458 29.700 0.044 0.000 0.907 192 E HN 0.174 nan 8.360 nan 0.000 0.494 193 T N 4.608 119.171 114.554 0.016 0.000 2.902 193 T HA 0.042 4.392 4.350 0.000 0.000 0.301 193 T C -2.225 172.436 174.700 -0.065 0.000 1.012 193 T CA -0.876 61.191 62.100 -0.055 0.000 1.151 193 T CB 0.636 69.407 68.868 -0.163 0.000 0.946 193 T HN 0.076 nan 8.240 nan 0.000 0.542 194 P HA 0.076 nan 4.420 nan 0.000 0.268 194 P C 1.036 178.295 177.300 -0.069 0.000 1.208 194 P CA -0.238 62.828 63.100 -0.055 0.000 0.777 194 P CB 0.781 32.453 31.700 -0.046 0.000 0.875 195 L N 0.594 121.784 121.223 -0.056 0.000 2.013 195 L HA -0.254 4.086 4.340 0.000 0.000 0.212 195 L C 2.875 179.717 176.870 -0.046 0.000 1.073 195 L CA 1.897 56.705 54.840 -0.052 0.000 0.753 195 L CB -0.792 41.243 42.059 -0.040 0.000 0.890 195 L HN 0.446 nan 8.230 nan 0.000 0.432 196 R N 1.100 121.576 120.500 -0.041 0.000 2.109 196 R HA -0.212 4.128 4.340 0.000 0.000 0.227 196 R C 1.739 178.009 176.300 -0.049 0.000 1.132 196 R CA 2.358 58.437 56.100 -0.035 0.000 0.907 196 R CB -0.935 29.347 30.300 -0.030 0.000 0.825 196 R HN 0.241 nan 8.270 nan 0.000 0.432 197 D N 0.202 120.563 120.400 -0.065 0.000 2.292 197 D HA -0.187 4.453 4.640 0.000 0.000 0.205 197 D C 1.657 177.873 176.300 -0.140 0.000 0.994 197 D CA 1.194 55.140 54.000 -0.091 0.000 0.897 197 D CB -0.228 40.512 40.800 -0.100 0.000 0.907 197 D HN 0.171 nan 8.370 nan 0.000 0.467 198 L N 0.903 122.040 121.223 -0.143 0.000 1.970 198 L HA -0.169 4.171 4.340 0.000 0.000 0.212 198 L C 2.129 178.948 176.870 -0.086 0.000 1.071 198 L CA 2.000 56.726 54.840 -0.190 0.000 0.751 198 L CB -0.966 41.042 42.059 -0.085 0.000 0.889 198 L HN 0.070 nan 8.230 nan 0.000 0.432 199 A N -1.873 120.949 122.820 0.003 0.000 2.204 199 A HA -0.192 4.128 4.320 0.000 0.000 0.220 199 A C 1.525 179.147 177.584 0.063 0.000 1.165 199 A CA 1.850 53.922 52.037 0.058 0.000 0.671 199 A CB -1.322 17.697 19.000 0.031 0.000 0.792 199 A HN 0.625 nan 8.150 nan 0.000 0.473 200 T N -3.892 110.665 114.554 0.004 0.000 3.393 200 T HA 0.645 4.995 4.350 0.000 0.000 0.255 200 T C -0.215 174.480 174.700 -0.010 0.000 1.008 200 T CA -0.461 61.651 62.100 0.021 0.000 1.053 200 T CB -0.351 68.516 68.868 -0.003 0.000 1.120 200 T HN 0.070 nan 8.240 nan 0.000 0.538 201 M N 3.240 122.838 119.600 -0.004 0.000 2.423 201 M HA 0.547 5.027 4.480 0.000 0.000 0.335 201 M C 0.440 176.902 176.300 0.270 0.000 1.177 201 M CA -0.203 55.057 55.300 -0.066 0.000 1.038 201 M CB 1.982 34.250 32.600 -0.553 0.000 1.641 201 M HN 0.508 nan 8.290 nan 0.000 0.455 202 T N 0.371 115.049 114.554 0.207 0.000 2.934 202 T HA 0.552 4.902 4.350 0.000 0.000 0.283 202 T C -2.318 172.549 174.700 0.278 0.000 1.005 202 T CA -1.818 60.398 62.100 0.193 0.000 1.041 202 T CB 1.134 70.031 68.868 0.049 0.000 1.042 202 T HN 0.417 nan 8.240 nan 0.000 0.505 203 P HA -0.088 nan 4.420 nan 0.000 0.215 203 P C 1.170 178.542 177.300 0.121 0.000 1.157 203 P CA 1.020 64.141 63.100 0.036 0.000 0.868 203 P CB -0.004 31.520 31.700 -0.292 0.000 0.788 204 D N -0.852 119.574 120.400 0.043 0.000 2.311 204 D HA -0.172 4.468 4.640 0.000 0.000 0.212 204 D C 1.803 178.141 176.300 0.065 0.000 0.972 204 D CA 1.026 55.047 54.000 0.035 0.000 0.887 204 D CB -0.086 40.717 40.800 0.006 0.000 0.915 204 D HN 0.432 nan 8.370 nan 0.000 0.497 205 Q N -0.022 119.858 119.800 0.133 0.000 2.250 205 Q HA 0.134 4.474 4.340 0.000 0.000 0.200 205 Q C 1.636 177.775 176.000 0.232 0.000 0.941 205 Q CA 0.453 56.363 55.803 0.178 0.000 0.872 205 Q CB 0.289 29.145 28.738 0.195 0.000 0.965 205 Q HN 0.080 nan 8.270 nan 0.000 0.480 206 A N -0.303 122.675 122.820 0.263 0.000 2.346 206 A HA 0.164 4.484 4.320 0.000 0.000 0.242 206 A C 0.394 177.997 177.584 0.032 0.000 1.323 206 A CA -0.035 52.042 52.037 0.066 0.000 0.940 206 A CB -0.573 18.580 19.000 0.255 0.000 0.943 206 A HN 0.322 nan 8.150 nan 0.000 0.501 207 C N -2.892 116.427 119.300 0.031 0.000 4.352 207 C HA 0.590 5.050 4.460 0.000 0.000 0.272 207 C C 1.449 176.395 174.990 -0.074 0.000 4.723 207 C CA -0.111 58.907 59.018 -0.001 0.000 1.672 207 C CB -0.041 27.707 27.740 0.014 0.000 5.549 207 C HN 0.742 nan 8.230 nan 0.000 0.506 208 R N -0.182 120.244 120.500 -0.123 0.000 4.037 208 R HA -0.198 4.142 4.340 0.000 0.000 0.418 208 R C 0.101 176.136 176.300 -0.441 0.000 0.701 208 R CA 2.003 57.924 56.100 -0.299 0.000 1.660 208 R CB -1.528 28.507 30.300 -0.441 0.000 2.238 208 R HN 0.769 nan 8.270 nan 0.000 0.429 209 H N -1.531 117.533 119.070 -0.009 0.000 2.549 209 H HA 0.251 4.807 4.556 0.000 0.000 0.253 209 H C -1.704 173.613 175.328 -0.019 0.000 1.170 209 H CA -1.027 55.011 56.048 -0.017 0.000 0.943 209 H CB 0.884 30.631 29.762 -0.026 0.000 1.849 209 H HN 0.152 nan 8.280 nan 0.000 0.603 210 P HA -0.055 nan 4.420 nan 0.000 0.216 210 P C 0.416 177.736 177.300 0.033 0.000 1.153 210 P CA 1.233 64.354 63.100 0.035 0.000 0.844 210 P CB 0.727 32.440 31.700 0.022 0.000 0.787 217 K N 1.511 121.938 120.400 0.046 0.000 2.186 217 K HA 0.062 4.382 4.320 0.000 0.000 0.202 217 K C 1.274 177.903 176.600 0.049 0.000 1.052 217 K CA 0.895 57.217 56.287 0.057 0.000 0.965 217 K CB 0.082 32.609 32.500 0.046 0.000 0.746 217 K HN 0.149 nan 8.250 nan 0.000 0.457 218 I N 1.987 122.577 120.570 0.033 0.000 2.091 218 I HA -0.335 3.835 4.170 0.000 0.000 0.239 218 I C 2.386 178.515 176.117 0.020 0.000 1.061 218 I CA 1.935 63.248 61.300 0.022 0.000 1.317 218 I CB -0.937 37.071 38.000 0.014 0.000 1.031 218 I HN 0.184 nan 8.210 nan 0.000 0.401 219 S N -0.230 115.483 115.700 0.022 0.000 2.440 219 S HA -0.117 4.353 4.470 0.000 0.000 0.238 219 S C 1.991 176.598 174.600 0.010 0.000 1.010 219 S CA 1.198 59.403 58.200 0.008 0.000 0.972 219 S CB -1.073 62.135 63.200 0.012 0.000 0.774 219 S HN 0.274 nan 8.310 nan 0.000 0.501 220 V N 2.391 122.343 119.914 0.063 0.000 2.379 220 V HA -0.095 4.025 4.120 0.000 0.000 0.245 220 V C 2.317 178.460 176.094 0.082 0.000 1.044 220 V CA 1.863 64.233 62.300 0.118 0.000 1.036 220 V CB -0.607 31.324 31.823 0.179 0.000 0.664 220 V HN 0.438 nan 8.190 nan 0.000 0.453 221 D N -0.612 119.816 120.400 0.047 0.000 2.234 221 D HA -0.086 4.554 4.640 0.000 0.000 0.205 221 D C 2.346 178.659 176.300 0.021 0.000 0.962 221 D CA 1.344 55.360 54.000 0.028 0.000 0.855 221 D CB 0.121 40.933 40.800 0.020 0.000 0.951 221 D HN 0.387 nan 8.370 nan 0.000 0.500 222 S N 0.194 115.897 115.700 0.006 0.000 2.368 222 S HA -0.082 4.388 4.470 0.000 0.000 0.224 222 S C 2.039 176.629 174.600 -0.017 0.000 1.029 222 S CA 1.221 59.409 58.200 -0.021 0.000 0.988 222 S CB 0.040 63.218 63.200 -0.035 0.000 0.838 222 S HN 0.231 nan 8.310 nan 0.000 0.462 223 A N 0.624 123.426 122.820 -0.029 0.000 1.930 223 A HA -0.049 4.271 4.320 0.000 0.000 0.217 223 A C 2.305 180.062 177.584 0.288 0.000 1.175 223 A CA 2.109 54.107 52.037 -0.065 0.000 0.627 223 A CB -1.173 17.583 19.000 -0.407 0.000 0.815 223 A HN 0.737 nan 8.150 nan 0.000 0.443 224 T N -4.967 109.744 114.554 0.262 0.000 3.107 224 T HA 0.302 4.652 4.350 0.000 0.000 0.249 224 T C 0.772 175.600 174.700 0.213 0.000 1.096 224 T CA 0.599 62.851 62.100 0.253 0.000 1.012 224 T CB -0.444 68.421 68.868 -0.006 0.000 0.977 224 T HN 0.408 nan 8.240 nan 0.000 0.527 225 M N -0.754 118.907 119.600 0.102 0.000 2.682 225 M HA -0.212 4.268 4.480 0.000 0.000 0.196 225 M C 0.969 177.266 176.300 -0.005 0.000 0.542 225 M CA 0.577 55.858 55.300 -0.033 0.000 0.593 225 M CB -1.429 31.031 32.600 -0.232 0.000 2.183 225 M HN 0.421 nan 8.290 nan 0.000 0.663 226 M N 1.050 120.658 119.600 0.014 0.000 2.254 226 M HA -0.089 4.391 4.480 0.000 0.000 0.265 226 M C 1.508 177.817 176.300 0.015 0.000 1.066 226 M CA 2.544 57.850 55.300 0.009 0.000 1.123 226 M CB -0.363 32.239 32.600 0.003 0.000 1.388 226 M HN 0.545 nan 8.290 nan 0.000 0.425 227 N N -0.744 117.961 118.700 0.008 0.000 2.043 227 N HA -0.243 4.497 4.740 0.000 0.000 0.193 227 N C 1.579 177.101 175.510 0.020 0.000 1.037 227 N CA 1.313 54.370 53.050 0.012 0.000 0.851 227 N CB -0.467 38.018 38.487 -0.003 0.000 1.027 227 N HN 0.148 nan 8.380 nan 0.000 0.422 228 K N 0.584 120.983 120.400 -0.001 0.000 2.209 228 K HA 0.009 4.329 4.320 0.000 0.000 0.204 228 K C 2.129 178.767 176.600 0.064 0.000 1.048 228 K CA 1.126 57.423 56.287 0.017 0.000 0.940 228 K CB -0.750 31.736 32.500 -0.023 0.000 0.729 228 K HN 0.444 nan 8.250 nan 0.000 0.451 229 G N 0.466 109.287 108.800 0.035 0.000 2.446 229 G HA2 -0.229 3.731 3.960 0.000 0.000 0.217 229 G HA3 -0.229 3.731 3.960 0.000 0.000 0.217 229 G C 1.407 176.381 174.900 0.123 0.000 1.168 229 G CA 0.879 46.003 45.100 0.039 0.000 0.771 229 G HN 0.212 nan 8.290 nan 0.000 0.551 230 L N -0.056 121.232 121.223 0.108 0.000 2.072 230 L HA 0.028 4.368 4.340 0.000 0.000 0.205 230 L C 2.830 179.806 176.870 0.176 0.000 1.079 230 L CA 1.074 55.995 54.840 0.135 0.000 0.752 230 L CB -0.502 41.614 42.059 0.095 0.000 0.906 230 L HN 0.239 nan 8.230 nan 0.000 0.436 231 E N -0.521 119.779 120.200 0.166 0.000 2.160 231 E HA -0.279 4.071 4.350 0.000 0.000 0.195 231 E C 1.987 178.758 176.600 0.285 0.000 0.991 231 E CA 1.460 57.997 56.400 0.227 0.000 0.810 231 E CB -0.223 29.510 29.700 0.056 0.000 0.742 231 E HN 0.464 nan 8.360 nan 0.000 0.466 232 Y N 1.275 121.620 120.300 0.075 0.000 2.145 232 Y HA -0.237 4.313 4.550 0.000 0.000 0.286 232 Y C 1.945 177.799 175.900 -0.077 0.000 1.145 232 Y CA 1.558 59.660 58.100 0.004 0.000 1.148 232 Y CB -0.145 38.289 38.460 -0.042 0.000 0.981 232 Y HN -0.073 nan 8.280 nan 0.000 0.507 233 I N 0.520 121.136 120.570 0.076 0.000 2.179 233 I HA -0.319 3.851 4.170 0.000 0.000 0.242 233 I C 2.234 178.350 176.117 -0.001 0.000 1.088 233 I CA 1.991 63.274 61.300 -0.030 0.000 1.357 233 I CB -0.471 37.694 38.000 0.275 0.000 1.051 233 I HN 0.297 nan 8.210 nan 0.000 0.409 234 E N 0.953 121.216 120.200 0.105 0.000 2.085 234 E HA -0.238 4.112 4.350 0.000 0.000 0.194 234 E C 2.314 178.829 176.600 -0.141 0.000 0.994 234 E CA 1.389 57.809 56.400 0.035 0.000 0.801 234 E CB -0.287 29.455 29.700 0.071 0.000 0.743 234 E HN 0.547 nan 8.360 nan 0.000 0.453 235 A N 1.557 124.367 122.820 -0.017 0.000 1.902 235 A HA -0.177 4.143 4.320 0.000 0.000 0.217 235 A C 2.072 179.639 177.584 -0.028 0.000 1.181 235 A CA 1.069 53.173 52.037 0.112 0.000 0.623 235 A CB -0.282 18.873 19.000 0.259 0.000 0.818 235 A HN 0.024 nan 8.150 nan 0.000 0.443 236 R N -1.275 119.005 120.500 -0.365 0.000 2.096 236 R HA -0.216 4.124 4.340 0.000 0.000 0.240 236 R C 2.055 178.180 176.300 -0.290 0.000 1.139 236 R CA 1.825 57.596 56.100 -0.549 0.000 0.952 236 R CB -0.714 28.801 30.300 -1.309 0.000 0.854 236 R HN 0.812 nan 8.270 nan 0.000 0.436 237 W N 0.365 121.613 121.300 -0.087 0.000 2.407 237 W HA -0.143 4.517 4.660 0.000 0.000 0.305 237 W C 2.180 178.617 176.519 -0.137 0.000 1.196 237 W CA -0.124 57.209 57.345 -0.019 0.000 1.311 237 W CB -0.417 29.046 29.460 0.004 0.000 1.135 237 W HN 0.059 nan 8.180 nan 0.000 0.514 238 L N -0.896 120.284 121.223 -0.071 0.000 2.083 238 L HA -0.108 4.232 4.340 0.000 0.000 0.209 238 L C 1.408 177.903 176.870 -0.624 0.000 1.083 238 L CA 1.940 56.501 54.840 -0.464 0.000 0.752 238 L CB -0.764 40.758 42.059 -0.894 0.000 0.899 238 L HN -0.053 nan 8.230 nan 0.000 0.433 239 F N -1.339 118.603 119.950 -0.012 0.000 2.678 239 F HA 0.255 4.782 4.527 0.000 0.000 0.305 239 F C 0.994 176.776 175.800 -0.030 0.000 1.090 239 F CA -0.044 57.944 58.000 -0.021 0.000 1.272 239 F CB -0.312 38.661 39.000 -0.045 0.000 1.060 239 F HN 0.141 nan 8.300 nan 0.000 0.576 240 N N 1.360 120.109 118.700 0.081 0.000 2.746 240 N HA -0.207 4.533 4.740 0.000 0.000 0.250 240 N C -0.699 174.816 175.510 0.009 0.000 1.055 240 N CA 0.574 53.657 53.050 0.055 0.000 0.699 240 N CB -0.948 37.588 38.487 0.082 0.000 0.919 240 N HN 0.332 nan 8.380 nan 0.000 0.548 241 A N 0.227 123.017 122.820 -0.050 0.000 2.305 241 A HA 0.686 5.006 4.320 0.000 0.000 0.322 241 A C 0.664 178.159 177.584 -0.149 0.000 1.187 241 A CA 0.111 52.092 52.037 -0.094 0.000 0.825 241 A CB 0.897 19.828 19.000 -0.115 0.000 1.164 241 A HN 0.881 nan 8.150 nan 0.000 0.498 242 S N 1.563 117.208 115.700 -0.091 0.000 2.645 242 S HA 0.513 4.983 4.470 0.000 0.000 0.266 242 S C 1.320 175.877 174.600 -0.071 0.000 1.258 242 S CA 0.011 58.174 58.200 -0.062 0.000 0.990 242 S CB 1.144 64.332 63.200 -0.021 0.000 0.967 242 S HN 1.696 nan 8.310 nan 0.000 0.556 243 A N 1.393 124.209 122.820 -0.007 0.000 1.978 243 A HA -0.049 4.271 4.320 0.000 0.000 0.220 243 A C 2.318 179.939 177.584 0.062 0.000 1.170 243 A CA 1.967 54.042 52.037 0.063 0.000 0.636 243 A CB -1.516 17.555 19.000 0.119 0.000 0.810 243 A HN 1.438 nan 8.150 nan 0.000 0.448 244 S N -1.243 114.473 115.700 0.028 0.000 2.603 244 S HA 0.027 4.497 4.470 0.000 0.000 0.220 244 S C 1.125 175.722 174.600 -0.004 0.000 0.967 244 S CA 0.643 58.854 58.200 0.019 0.000 0.920 244 S CB -0.145 63.062 63.200 0.012 0.000 0.773 244 S HN 0.672 nan 8.310 nan 0.000 0.529 245 Q N 0.421 120.207 119.800 -0.024 0.000 2.172 245 Q HA 0.392 4.732 4.340 0.000 0.000 0.217 245 Q C -0.768 175.195 176.000 -0.063 0.000 0.832 245 Q CA -0.028 55.743 55.803 -0.054 0.000 1.010 245 Q CB 0.455 29.151 28.738 -0.070 0.000 1.133 245 Q HN 0.464 nan 8.270 nan 0.000 0.489 246 M N 0.987 120.579 119.600 -0.013 0.000 2.259 246 M HA 0.410 4.890 4.480 0.000 0.000 0.304 246 M C -0.996 175.359 176.300 0.091 0.000 1.019 246 M CA -0.089 55.228 55.300 0.028 0.000 0.922 246 M CB 2.034 34.673 32.600 0.065 0.000 1.600 246 M HN 0.003 nan 8.290 nan 0.000 0.433 247 E N 2.002 122.238 120.200 0.060 0.000 2.234 247 E HA 0.604 4.954 4.350 0.000 0.000 0.266 247 E C -1.228 175.414 176.600 0.069 0.000 0.877 247 E CA -0.774 55.657 56.400 0.052 0.000 0.758 247 E CB 3.287 32.988 29.700 0.002 0.000 1.170 247 E HN 0.326 nan 8.360 nan 0.000 0.415 248 V N 4.607 124.566 119.914 0.075 0.000 2.357 248 V HA 0.360 4.480 4.120 0.000 0.000 0.284 248 V C -0.327 175.796 176.094 0.048 0.000 1.018 248 V CA -0.527 61.815 62.300 0.070 0.000 0.841 248 V CB 1.016 32.882 31.823 0.072 0.000 0.991 248 V HN 0.542 nan 8.190 nan 0.000 0.437 249 L N 5.320 126.579 121.223 0.060 0.000 2.329 249 L HA 0.584 4.924 4.340 0.000 0.000 0.279 249 L C -0.531 176.407 176.870 0.113 0.000 1.014 249 L CA -0.735 54.160 54.840 0.092 0.000 0.814 249 L CB 2.007 44.140 42.059 0.124 0.000 1.257 249 L HN 0.405 nan 8.230 nan 0.000 0.424 250 I N 3.053 123.690 120.570 0.113 0.000 2.395 250 I HA 0.162 4.332 4.170 0.000 0.000 0.289 250 I C -0.043 176.176 176.117 0.170 0.000 1.023 250 I CA 0.111 61.464 61.300 0.088 0.000 1.350 250 I CB 0.671 38.710 38.000 0.066 0.000 1.409 250 I HN 0.624 nan 8.210 nan 0.000 0.507 251 H N 7.848 126.903 119.070 -0.025 0.000 3.162 251 H HA 0.260 4.816 4.556 0.000 0.000 0.309 251 H C -2.267 172.976 175.328 -0.143 0.000 1.156 251 H CA -1.547 54.408 56.048 -0.154 0.000 1.586 251 H CB 2.203 31.891 29.762 -0.123 0.000 1.740 251 H HN 0.254 nan 8.280 nan 0.000 0.525 252 P HA -0.143 nan 4.420 nan 0.000 0.219 252 P C 0.834 177.902 177.300 -0.385 0.000 1.146 252 P CA 1.075 64.024 63.100 -0.252 0.000 0.808 252 P CB 0.356 31.969 31.700 -0.145 0.000 0.779 253 Q N -1.474 117.924 119.800 -0.670 0.000 2.425 253 Q HA 0.144 4.484 4.340 0.000 0.000 0.204 253 Q C 0.878 176.564 176.000 -0.525 0.000 0.933 253 Q CA 0.257 55.740 55.803 -0.532 0.000 0.939 253 Q CB -0.706 27.802 28.738 -0.384 0.000 1.044 253 Q HN -0.019 nan 8.270 nan 0.000 0.513 254 S N -0.885 114.402 115.700 -0.688 0.000 3.364 254 S HA -0.194 4.276 4.470 0.000 0.000 0.361 254 S C 1.076 175.579 174.600 -0.163 0.000 1.107 254 S CA 0.670 58.698 58.200 -0.285 0.000 1.029 254 S CB -1.694 61.436 63.200 -0.117 0.000 0.912 254 S HN 0.298 nan 8.310 nan 0.000 0.513 255 V N 0.004 119.821 119.914 -0.162 0.000 2.331 255 V HA 0.081 4.201 4.120 0.000 0.000 0.242 255 V C 1.324 177.289 176.094 -0.214 0.000 1.034 255 V CA 1.122 63.338 62.300 -0.139 0.000 1.027 255 V CB -0.156 31.638 31.823 -0.048 0.000 0.667 255 V HN 0.589 nan 8.190 nan 0.000 0.457 256 I N 0.692 121.341 120.570 0.132 0.000 2.556 256 I HA 0.049 4.219 4.170 0.000 0.000 0.284 256 I C 1.437 177.567 176.117 0.022 0.000 1.114 256 I CA 0.023 61.336 61.300 0.021 0.000 1.418 256 I CB 0.703 38.747 38.000 0.074 0.000 1.394 256 I HN 0.336 nan 8.210 nan 0.000 0.552 257 H N 3.398 122.534 119.070 0.110 0.000 2.520 257 H HA 0.304 4.860 4.556 0.000 0.000 0.279 257 H C 0.322 175.684 175.328 0.056 0.000 0.990 257 H CA 0.236 56.326 56.048 0.070 0.000 1.288 257 H CB 0.739 30.523 29.762 0.037 0.000 1.446 257 H HN 0.561 nan 8.280 nan 0.000 0.538 258 S N -1.126 114.667 115.700 0.155 0.000 2.701 258 S HA 0.454 4.924 4.470 0.000 0.000 0.267 258 S C -1.276 173.346 174.600 0.038 0.000 1.034 258 S CA -0.752 57.495 58.200 0.078 0.000 0.867 258 S CB 1.341 64.565 63.200 0.041 0.000 1.123 258 S HN 0.098 nan 8.310 nan 0.000 0.470 259 M N 0.897 120.491 119.600 -0.009 0.000 2.755 259 M HA 0.700 5.180 4.480 0.000 0.000 0.273 259 M C -1.668 174.587 176.300 -0.074 0.000 1.278 259 M CA -0.873 54.411 55.300 -0.027 0.000 0.819 259 M CB 2.041 34.620 32.600 -0.035 0.000 1.694 259 M HN 0.323 nan 8.290 nan 0.000 0.460 260 V N 1.145 121.026 119.914 -0.055 0.000 2.524 260 V HA 0.460 4.580 4.120 0.000 0.000 0.297 260 V C -0.774 175.261 176.094 -0.098 0.000 1.035 260 V CA -0.589 61.627 62.300 -0.139 0.000 0.867 260 V CB 1.999 33.713 31.823 -0.181 0.000 1.004 260 V HN 0.744 nan 8.190 nan 0.000 0.426 261 R N 3.161 123.559 120.500 -0.168 0.000 2.357 261 R HA 0.549 4.889 4.340 0.000 0.000 0.296 261 R C -1.453 174.730 176.300 -0.195 0.000 1.052 261 R CA -0.195 55.854 56.100 -0.086 0.000 0.988 261 R CB 0.818 31.068 30.300 -0.084 0.000 1.025 261 R HN 0.632 nan 8.270 nan 0.000 0.469 262 Y N 1.015 121.282 120.300 -0.055 0.000 2.621 262 Y HA 0.129 4.679 4.550 0.000 0.000 0.334 262 Y C 1.426 177.302 175.900 -0.039 0.000 1.074 262 Y CA -0.549 57.523 58.100 -0.047 0.000 1.149 262 Y CB 1.548 39.980 38.460 -0.045 0.000 1.302 262 Y HN 0.587 nan 8.280 nan 0.000 0.501 263 Q N 0.266 120.152 119.800 0.144 0.000 2.096 263 Q HA -0.199 4.141 4.340 0.000 0.000 0.204 263 Q C 1.014 177.047 176.000 0.054 0.000 0.982 263 Q CA 1.961 57.804 55.803 0.067 0.000 0.850 263 Q CB -0.063 28.707 28.738 0.054 0.000 0.901 263 Q HN 0.816 nan 8.270 nan 0.000 0.422 264 D N -2.164 118.274 120.400 0.062 0.000 2.363 264 D HA -0.008 4.632 4.640 0.000 0.000 0.220 264 D C 1.137 177.445 176.300 0.015 0.000 0.994 264 D CA 1.077 55.091 54.000 0.023 0.000 0.890 264 D CB 0.144 40.943 40.800 -0.001 0.000 0.906 264 D HN 0.352 nan 8.370 nan 0.000 0.530 265 G N -0.737 108.084 108.800 0.034 0.000 2.352 265 G HA2 -0.228 3.732 3.960 0.000 0.000 0.204 265 G HA3 -0.228 3.732 3.960 0.000 0.000 0.204 265 G C 0.419 175.331 174.900 0.020 0.000 1.004 265 G CA -0.001 45.109 45.100 0.016 0.000 0.648 265 G HN 0.377 nan 8.290 nan 0.000 0.491 266 S N -0.000 115.710 115.700 0.016 0.000 2.558 266 S HA 0.439 4.909 4.470 0.000 0.000 0.287 266 S C 0.162 174.808 174.600 0.078 0.000 1.321 266 S CA 0.447 58.641 58.200 -0.010 0.000 1.048 266 S CB 1.988 65.116 63.200 -0.120 0.000 0.844 266 S HN 0.992 nan 8.310 nan 0.000 0.512 267 V N 4.002 123.939 119.914 0.038 0.000 2.525 267 V HA 0.362 4.482 4.120 0.000 0.000 0.299 267 V C -0.428 175.694 176.094 0.048 0.000 1.034 267 V CA -0.567 61.776 62.300 0.073 0.000 0.863 267 V CB 1.297 33.113 31.823 -0.012 0.000 0.999 267 V HN 0.695 nan 8.190 nan 0.000 0.423 268 L N 4.373 125.666 121.223 0.117 0.000 2.295 268 L HA 0.910 5.250 4.340 0.000 0.000 0.285 268 L C 0.279 177.181 176.870 0.053 0.000 1.035 268 L CA -0.311 54.568 54.840 0.066 0.000 0.806 268 L CB 1.686 43.800 42.059 0.092 0.000 1.214 268 L HN 0.754 nan 8.230 nan 0.000 0.426 269 A N 3.283 126.122 122.820 0.033 0.000 2.469 269 A HA 0.674 4.994 4.320 0.000 0.000 0.299 269 A C -1.304 176.311 177.584 0.052 0.000 1.098 269 A CA -0.547 51.511 52.037 0.036 0.000 0.737 269 A CB 2.238 21.253 19.000 0.025 0.000 1.312 269 A HN 0.601 nan 8.150 nan 0.000 0.414 270 Q N 1.334 121.173 119.800 0.065 0.000 2.340 270 Q HA 0.667 5.007 4.340 0.000 0.000 0.268 270 Q C -1.679 174.357 176.000 0.060 0.000 1.031 270 Q CA -0.426 55.426 55.803 0.082 0.000 0.804 270 Q CB 1.397 30.195 28.738 0.102 0.000 1.286 270 Q HN 0.804 nan 8.270 nan 0.000 0.448 271 L N 0.213 121.452 121.223 0.026 0.000 2.277 271 L HA 1.076 5.416 4.340 0.000 0.000 0.254 271 L C 0.078 176.896 176.870 -0.086 0.000 1.044 271 L CA -1.025 53.725 54.840 -0.150 0.000 0.842 271 L CB 2.086 44.101 42.059 -0.073 0.000 1.422 271 L HN 0.736 nan 8.230 nan 0.000 0.422 272 G N -0.520 108.155 108.800 -0.209 0.000 2.337 272 G HA2 0.159 4.119 3.960 0.000 0.000 0.298 272 G HA3 0.159 4.119 3.960 0.000 0.000 0.298 272 G C -1.759 173.179 174.900 0.064 0.000 1.335 272 G CA -0.813 44.285 45.100 -0.003 0.000 0.875 272 G HN 0.517 nan 8.290 nan 0.000 0.579 273 E N 1.070 121.308 120.200 0.062 0.000 2.392 273 E HA 0.221 4.571 4.350 0.000 0.000 0.264 273 E C -1.810 174.862 176.600 0.120 0.000 1.024 273 E CA -1.024 55.408 56.400 0.053 0.000 0.903 273 E CB 1.237 30.949 29.700 0.019 0.000 0.963 273 E HN 0.290 nan 8.360 nan 0.000 0.432 274 P HA 0.097 nan 4.420 nan 0.000 0.249 274 P C -0.742 176.565 177.300 0.011 0.000 1.737 274 P CA 0.099 63.231 63.100 0.053 0.000 1.128 274 P CB 0.079 31.802 31.700 0.040 0.000 1.942 275 D N 3.098 123.503 120.400 0.008 0.000 2.542 275 D HA 0.158 4.798 4.640 0.000 0.000 0.252 275 D C 1.313 177.610 176.300 -0.006 0.000 1.222 275 D CA -0.521 53.483 54.000 0.007 0.000 0.895 275 D CB 1.294 42.108 40.800 0.024 0.000 1.207 275 D HN -0.121 nan 8.370 nan 0.000 0.558 276 M N 2.580 122.171 119.600 -0.015 0.000 2.426 276 M HA -0.116 4.364 4.480 0.000 0.000 0.261 276 M C 1.551 177.850 176.300 -0.001 0.000 1.068 276 M CA 1.110 56.398 55.300 -0.020 0.000 1.066 276 M CB -0.392 32.196 32.600 -0.020 0.000 1.399 276 M HN 0.412 nan 8.290 nan 0.000 0.449 277 R N -1.284 119.226 120.500 0.016 0.000 2.237 277 R HA -0.064 4.276 4.340 0.000 0.000 0.219 277 R C 2.015 178.347 176.300 0.052 0.000 1.080 277 R CA 1.341 57.460 56.100 0.032 0.000 0.995 277 R CB -0.367 29.962 30.300 0.048 0.000 0.875 277 R HN 0.364 nan 8.270 nan 0.000 0.462 278 T N 1.514 116.100 114.554 0.053 0.000 2.698 278 T HA -0.051 4.299 4.350 0.000 0.000 0.260 278 T C -1.003 173.760 174.700 0.105 0.000 1.044 278 T CA 1.080 63.230 62.100 0.083 0.000 1.149 278 T CB -0.857 68.057 68.868 0.078 0.000 0.864 278 T HN 0.236 nan 8.240 nan 0.000 0.419 279 P HA 0.013 nan 4.420 nan 0.000 0.218 279 P C 1.564 178.928 177.300 0.107 0.000 1.149 279 P CA 0.992 64.147 63.100 0.090 0.000 0.817 279 P CB -0.192 31.519 31.700 0.017 0.000 0.785 280 I N 0.566 121.165 120.570 0.049 0.000 2.090 280 I HA -0.239 3.931 4.170 0.000 0.000 0.236 280 I C 2.664 178.794 176.117 0.021 0.000 1.064 280 I CA 1.685 62.990 61.300 0.009 0.000 1.324 280 I CB -1.003 36.986 38.000 -0.019 0.000 1.044 280 I HN -0.079 nan 8.210 nan 0.000 0.399 281 A N -0.102 122.751 122.820 0.055 0.000 1.986 281 A HA -0.304 4.016 4.320 0.000 0.000 0.220 281 A C 2.315 179.983 177.584 0.140 0.000 1.171 281 A CA 1.996 54.084 52.037 0.084 0.000 0.640 281 A CB -1.144 17.928 19.000 0.121 0.000 0.811 281 A HN 0.618 nan 8.150 nan 0.000 0.451 282 H N 0.510 119.637 119.070 0.096 0.000 2.326 282 H HA -0.126 4.430 4.556 0.000 0.000 0.301 282 H C 2.276 177.697 175.328 0.155 0.000 1.081 282 H CA 2.473 58.610 56.048 0.148 0.000 1.334 282 H CB -0.360 29.493 29.762 0.152 0.000 1.385 282 H HN 0.558 nan 8.280 nan 0.000 0.504 283 T N -1.297 113.212 114.554 -0.076 0.000 2.821 283 T HA -0.157 4.193 4.350 0.000 0.000 0.267 283 T C 2.297 176.956 174.700 -0.068 0.000 1.046 283 T CA 1.458 63.444 62.100 -0.191 0.000 1.139 283 T CB -0.546 68.234 68.868 -0.147 0.000 0.871 283 T HN 0.271 nan 8.240 nan 0.000 0.454 284 M N 0.938 120.522 119.600 -0.025 0.000 2.175 284 M HA 0.166 4.646 4.480 0.000 0.000 0.264 284 M C 2.372 178.817 176.300 0.242 0.000 1.063 284 M CA 1.682 56.987 55.300 0.008 0.000 1.119 284 M CB -0.203 32.277 32.600 -0.200 0.000 1.377 284 M HN 0.472 nan 8.290 nan 0.000 0.415 285 A N -1.387 121.560 122.820 0.211 0.000 2.220 285 A HA 0.008 4.328 4.320 0.000 0.000 0.211 285 A C 0.332 177.987 177.584 0.119 0.000 1.176 285 A CA -0.527 51.637 52.037 0.211 0.000 0.834 285 A CB -0.575 18.531 19.000 0.178 0.000 0.868 285 A HN 0.687 nan 8.150 nan 0.000 0.488 286 W N 2.642 123.873 121.300 -0.114 0.000 2.377 286 W HA 0.136 4.796 4.660 0.000 0.000 0.341 286 W C -1.640 174.853 176.519 -0.044 0.000 1.240 286 W CA -0.402 56.872 57.345 -0.117 0.000 1.311 286 W CB 0.746 30.087 29.460 -0.198 0.000 1.175 286 W HN 0.118 nan 8.180 nan 0.000 0.571 287 P HA 0.022 nan 4.420 nan 0.000 0.255 287 P C -0.796 176.323 177.300 -0.302 0.000 1.427 287 P CA 0.493 62.981 63.100 -1.020 0.000 0.863 287 P CB 0.104 31.081 31.700 -1.206 0.000 1.444 288 N N 0.047 118.666 118.700 -0.135 0.000 3.312 288 N HA 0.434 5.174 4.740 0.000 0.000 0.361 288 N C -0.359 175.182 175.510 0.051 0.000 1.476 288 N CA -0.714 52.310 53.050 -0.043 0.000 0.669 288 N CB 1.282 39.718 38.487 -0.085 0.000 1.629 288 N HN -0.294 nan 8.380 nan 0.000 0.612 289 R N -0.174 120.360 120.500 0.056 0.000 2.799 289 R HA 0.626 4.966 4.340 0.000 0.000 0.270 289 R C -1.426 174.940 176.300 0.111 0.000 1.010 289 R CA -0.784 55.384 56.100 0.114 0.000 0.916 289 R CB 1.195 31.575 30.300 0.134 0.000 1.228 289 R HN 0.439 nan 8.270 nan 0.000 0.469 290 V N -2.228 117.780 119.914 0.156 0.000 3.178 290 V HA 0.495 4.615 4.120 0.000 0.000 0.302 290 V C -0.458 175.736 176.094 0.167 0.000 1.262 290 V CA -1.346 61.064 62.300 0.185 0.000 1.030 290 V CB 2.131 34.120 31.823 0.276 0.000 1.074 290 V HN 0.738 nan 8.190 nan 0.000 0.438 291 N N 1.104 119.897 118.700 0.155 0.000 2.479 291 N HA 0.362 5.102 4.740 0.000 0.000 0.257 291 N C 0.944 176.534 175.510 0.134 0.000 1.232 291 N CA 0.347 53.469 53.050 0.120 0.000 0.920 291 N CB 1.116 39.655 38.487 0.086 0.000 1.105 291 N HN 0.978 nan 8.380 nan 0.000 0.444 292 S N 0.160 115.925 115.700 0.108 0.000 2.526 292 S HA 0.249 4.719 4.470 0.000 0.000 0.220 292 S C 1.230 175.884 174.600 0.091 0.000 1.017 292 S CA 0.030 58.296 58.200 0.110 0.000 0.930 292 S CB 0.483 63.742 63.200 0.099 0.000 0.856 292 S HN 0.876 nan 8.310 nan 0.000 0.497 293 G N 0.922 109.752 108.800 0.050 0.000 2.204 293 G HA2 -0.176 3.784 3.960 0.000 0.000 0.244 293 G HA3 -0.176 3.784 3.960 0.000 0.000 0.244 293 G C -0.219 174.698 174.900 0.027 0.000 1.062 293 G CA 0.033 45.138 45.100 0.008 0.000 0.798 293 G HN 0.686 nan 8.290 nan 0.000 0.496 294 V N 0.489 120.426 119.914 0.038 0.000 2.513 294 V HA 0.475 4.595 4.120 0.000 0.000 0.299 294 V C 0.899 177.011 176.094 0.030 0.000 1.035 294 V CA -0.913 61.410 62.300 0.037 0.000 0.889 294 V CB 1.892 33.745 31.823 0.050 0.000 0.988 294 V HN 0.479 nan 8.190 nan 0.000 0.440 295 K N 5.364 125.777 120.400 0.022 0.000 2.484 295 K HA 0.147 4.467 4.320 0.000 0.000 0.280 295 K C -2.321 174.290 176.600 0.017 0.000 1.013 295 K CA -0.897 55.399 56.287 0.015 0.000 1.029 295 K CB 0.526 33.030 32.500 0.006 0.000 0.902 295 K HN 0.373 nan 8.250 nan 0.000 0.481 296 P HA -0.100 nan 4.420 nan 0.000 0.266 296 P C -0.664 176.636 177.300 0.000 0.000 1.195 296 P CA -0.322 62.796 63.100 0.031 0.000 0.768 296 P CB 0.410 32.137 31.700 0.045 0.000 0.838 297 L N 3.900 125.110 121.223 -0.020 0.000 2.477 297 L HA 0.085 4.425 4.340 0.000 0.000 0.272 297 L C -0.008 176.764 176.870 -0.164 0.000 1.157 297 L CA 0.544 55.296 54.840 -0.146 0.000 0.889 297 L CB -0.181 41.738 42.059 -0.233 0.000 1.158 297 L HN 0.381 nan 8.230 nan 0.000 0.473 298 D N 4.564 124.862 120.400 -0.170 0.000 2.396 298 D HA 0.120 4.760 4.640 0.000 0.000 0.225 298 D C 0.692 176.919 176.300 -0.123 0.000 1.121 298 D CA -0.288 53.671 54.000 -0.068 0.000 0.853 298 D CB 0.433 41.219 40.800 -0.024 0.000 1.043 298 D HN 0.396 nan 8.370 nan 0.000 0.500 299 F N 1.492 121.445 119.950 0.005 0.000 2.604 299 F HA -0.009 4.518 4.527 0.000 0.000 0.298 299 F C 2.288 178.089 175.800 0.003 0.000 1.131 299 F CA 0.150 58.153 58.000 0.004 0.000 1.457 299 F CB 0.100 39.104 39.000 0.005 0.000 1.095 299 F HN 0.454 nan 8.300 nan 0.000 0.574 300 C N -0.465 118.920 119.300 0.143 0.000 2.594 300 C HA 0.089 4.549 4.460 0.000 0.000 0.265 300 C C 1.222 176.238 174.990 0.044 0.000 1.351 300 C CA 0.111 59.180 59.018 0.086 0.000 1.744 300 C CB -0.657 27.123 27.740 0.067 0.000 1.890 300 C HN 0.043 nan 8.230 nan 0.000 0.551 301 K N 1.255 121.666 120.400 0.018 0.000 2.724 301 K HA 0.505 4.825 4.320 0.000 0.000 0.198 301 K C -1.090 175.491 176.600 -0.032 0.000 1.099 301 K CA 0.018 56.300 56.287 -0.007 0.000 1.025 301 K CB 0.810 33.301 32.500 -0.015 0.000 1.509 301 K HN 0.147 nan 8.250 nan 0.000 0.564 302 L N -0.075 121.136 121.223 -0.020 0.000 2.393 302 L HA 0.399 4.739 4.340 0.000 0.000 0.260 302 L C 0.107 176.964 176.870 -0.023 0.000 1.002 302 L CA -0.419 54.396 54.840 -0.041 0.000 0.818 302 L CB 2.179 44.212 42.059 -0.044 0.000 1.369 302 L HN 0.111 nan 8.230 nan 0.000 0.412 303 S N 0.762 116.437 115.700 -0.040 0.000 2.614 303 S HA 0.681 5.151 4.470 0.000 0.000 0.265 303 S C -0.065 174.525 174.600 -0.016 0.000 1.303 303 S CA -0.289 57.890 58.200 -0.035 0.000 1.000 303 S CB 1.076 64.239 63.200 -0.061 0.000 0.935 303 S HN 0.765 nan 8.310 nan 0.000 0.551 304 A N 1.978 124.792 122.820 -0.010 0.000 2.488 304 A HA 0.334 4.654 4.320 0.000 0.000 0.249 304 A C 0.045 177.623 177.584 -0.010 0.000 1.083 304 A CA -0.294 51.746 52.037 0.005 0.000 0.768 304 A CB -0.411 18.593 19.000 0.007 0.000 1.017 304 A HN 0.767 nan 8.150 nan 0.000 0.496 305 L N 2.899 124.127 121.223 0.008 0.000 2.418 305 L HA 0.239 4.579 4.340 0.000 0.000 0.274 305 L C 0.612 177.370 176.870 -0.186 0.000 1.135 305 L CA 0.218 55.035 54.840 -0.039 0.000 0.870 305 L CB 0.420 42.482 42.059 0.005 0.000 1.154 305 L HN 0.715 nan 8.230 nan 0.000 0.462 306 T N 2.920 117.277 114.554 -0.327 0.000 2.908 306 T HA 0.743 5.093 4.350 0.000 0.000 0.290 306 T C -0.783 173.513 174.700 -0.673 0.000 1.034 306 T CA -0.288 61.619 62.100 -0.322 0.000 1.010 306 T CB 1.367 70.172 68.868 -0.106 0.000 1.068 306 T HN 0.184 nan 8.240 nan 0.000 0.481 307 F N 0.376 120.364 119.950 0.062 0.000 2.692 307 F HA 0.862 5.389 4.527 0.000 0.000 0.320 307 F C -0.064 175.757 175.800 0.035 0.000 1.123 307 F CA -0.942 57.083 58.000 0.041 0.000 0.961 307 F CB 1.891 40.876 39.000 -0.025 0.000 1.383 307 F HN 0.747 nan 8.300 nan 0.000 0.483 308 A N 0.469 123.434 122.820 0.242 0.000 2.601 308 A HA 0.662 4.982 4.320 0.000 0.000 0.303 308 A C -1.694 175.951 177.584 0.101 0.000 1.004 308 A CA -0.413 51.705 52.037 0.135 0.000 0.742 308 A CB -0.003 19.060 19.000 0.105 0.000 1.250 308 A HN 1.498 nan 8.150 nan 0.000 0.406 309 A N 3.219 126.073 122.820 0.056 0.000 2.401 309 A HA 0.701 5.021 4.320 0.000 0.000 0.259 309 A C -1.869 175.731 177.584 0.027 0.000 1.103 309 A CA -1.006 51.042 52.037 0.019 0.000 0.789 309 A CB -0.470 18.514 19.000 -0.028 0.000 1.035 309 A HN 0.675 nan 8.150 nan 0.000 0.491 310 P HA 0.108 nan 4.420 nan 0.000 0.271 310 P C -1.040 176.293 177.300 0.055 0.000 1.220 310 P CA -0.070 63.104 63.100 0.123 0.000 0.768 310 P CB 0.807 32.557 31.700 0.084 0.000 0.848 311 D N 2.197 122.706 120.400 0.181 0.000 2.347 311 D HA 0.058 4.698 4.640 0.000 0.000 0.235 311 D C 0.943 177.336 176.300 0.154 0.000 1.149 311 D CA -0.494 53.528 54.000 0.036 0.000 0.850 311 D CB 0.054 40.861 40.800 0.012 0.000 1.061 311 D HN 0.320 nan 8.370 nan 0.000 0.487 312 Y N 1.577 121.926 120.300 0.081 0.000 2.365 312 Y HA -0.203 4.347 4.550 0.000 0.000 0.287 312 Y C 1.603 177.515 175.900 0.020 0.000 1.162 312 Y CA 0.229 58.366 58.100 0.062 0.000 1.260 312 Y CB 0.330 38.809 38.460 0.030 0.000 0.976 312 Y HN 0.412 nan 8.280 nan 0.000 0.548 313 D N -0.110 120.370 120.400 0.134 0.000 2.224 313 D HA -0.124 4.516 4.640 0.000 0.000 0.205 313 D C 2.048 178.341 176.300 -0.012 0.000 0.965 313 D CA 0.932 54.962 54.000 0.050 0.000 0.852 313 D CB -0.155 40.656 40.800 0.019 0.000 0.947 313 D HN 0.400 nan 8.370 nan 0.000 0.494 314 R N -0.444 120.003 120.500 -0.087 0.000 2.206 314 R HA -0.017 4.323 4.340 0.000 0.000 0.198 314 R C 0.229 176.293 176.300 -0.393 0.000 0.986 314 R CA 0.352 56.269 56.100 -0.305 0.000 1.029 314 R CB 0.276 30.250 30.300 -0.543 0.000 0.966 314 R HN 0.098 nan 8.270 nan 0.000 0.487 315 Y N 0.019 120.400 120.300 0.134 0.000 2.553 315 Y HA 0.380 4.930 4.550 0.000 0.000 0.369 315 Y C -2.020 173.924 175.900 0.074 0.000 0.964 315 Y CA -2.448 55.721 58.100 0.116 0.000 1.156 315 Y CB 1.563 40.102 38.460 0.131 0.000 1.218 315 Y HN 0.108 nan 8.280 nan 0.000 0.630 316 P HA -0.242 nan 4.420 nan 0.000 0.216 316 P C 1.324 178.613 177.300 -0.020 0.000 1.154 316 P CA 1.785 64.902 63.100 0.028 0.000 0.865 316 P CB 0.270 31.968 31.700 -0.003 0.000 0.789 317 C N -1.265 118.040 119.300 0.009 0.000 2.401 317 C HA -0.157 4.303 4.460 0.000 0.000 0.276 317 C C 2.687 177.647 174.990 -0.049 0.000 1.233 317 C CA 0.620 59.626 59.018 -0.020 0.000 1.753 317 C CB -1.920 25.819 27.740 -0.001 0.000 2.029 317 C HN 0.254 nan 8.230 nan 0.000 0.478 318 L N 0.673 121.880 121.223 -0.027 0.000 2.042 318 L HA -0.217 4.123 4.340 0.000 0.000 0.210 318 L C 2.691 179.391 176.870 -0.284 0.000 1.076 318 L CA 1.947 56.727 54.840 -0.099 0.000 0.749 318 L CB -0.608 41.459 42.059 0.012 0.000 0.893 318 L HN 0.447 nan 8.230 nan 0.000 0.432 319 K N -0.092 120.053 120.400 -0.426 0.000 2.057 319 K HA -0.197 4.123 4.320 0.000 0.000 0.206 319 K C 2.184 178.601 176.600 -0.305 0.000 1.050 319 K CA 1.029 56.952 56.287 -0.608 0.000 0.935 319 K CB -0.058 32.019 32.500 -0.704 0.000 0.715 319 K HN 0.261 nan 8.250 nan 0.000 0.439 320 L N 0.542 121.652 121.223 -0.188 0.000 1.989 320 L HA -0.220 4.120 4.340 0.000 0.000 0.211 320 L C 2.458 179.286 176.870 -0.070 0.000 1.071 320 L CA 1.742 56.520 54.840 -0.104 0.000 0.749 320 L CB -0.552 41.467 42.059 -0.068 0.000 0.890 320 L HN 0.367 nan 8.230 nan 0.000 0.431 321 A N -0.722 122.058 122.820 -0.066 0.000 1.972 321 A HA -0.243 4.077 4.320 0.000 0.000 0.219 321 A C 2.173 179.765 177.584 0.014 0.000 1.169 321 A CA 1.742 53.779 52.037 -0.001 0.000 0.635 321 A CB -0.403 18.604 19.000 0.011 0.000 0.810 321 A HN 0.467 nan 8.150 nan 0.000 0.446 322 M N -0.932 118.578 119.600 -0.151 0.000 2.132 322 M HA -0.149 4.331 4.480 0.000 0.000 0.263 322 M C 2.043 178.355 176.300 0.021 0.000 1.065 322 M CA 1.670 56.846 55.300 -0.207 0.000 1.122 322 M CB -0.447 31.857 32.600 -0.494 0.000 1.365 322 M HN 0.484 nan 8.290 nan 0.000 0.411 323 E N 0.701 120.883 120.200 -0.031 0.000 2.047 323 E HA -0.141 4.209 4.350 0.000 0.000 0.191 323 E C 2.092 178.731 176.600 0.066 0.000 0.987 323 E CA 1.220 57.627 56.400 0.012 0.000 0.799 323 E CB -0.253 29.428 29.700 -0.033 0.000 0.752 323 E HN 0.498 nan 8.360 nan 0.000 0.449 324 A N 0.867 123.727 122.820 0.067 0.000 2.032 324 A HA -0.215 4.105 4.320 0.000 0.000 0.221 324 A C 1.911 179.570 177.584 0.124 0.000 1.165 324 A CA 1.121 53.206 52.037 0.080 0.000 0.645 324 A CB -0.680 18.367 19.000 0.079 0.000 0.807 324 A HN 0.323 nan 8.150 nan 0.000 0.453 325 F N 0.517 120.499 119.950 0.053 0.000 2.206 325 F HA -0.033 4.494 4.527 0.000 0.000 0.298 325 F C 2.031 177.844 175.800 0.023 0.000 1.090 325 F CA 1.598 59.633 58.000 0.058 0.000 1.323 325 F CB 0.096 39.151 39.000 0.093 0.000 1.028 325 F HN 0.190 nan 8.300 nan 0.000 0.492 326 E N 0.123 120.398 120.200 0.126 0.000 2.478 326 E HA -0.113 4.237 4.350 0.000 0.000 0.198 326 E C 1.005 177.582 176.600 -0.038 0.000 1.046 326 E CA 0.572 56.991 56.400 0.032 0.000 0.870 326 E CB -0.235 29.518 29.700 0.088 0.000 0.818 326 E HN 0.626 nan 8.360 nan 0.000 0.527 327 Q N 0.070 119.847 119.800 -0.039 0.000 2.201 327 Q HA 0.302 4.642 4.340 0.000 0.000 0.236 327 Q C 0.282 176.247 176.000 -0.059 0.000 0.857 327 Q CA 0.026 55.808 55.803 -0.035 0.000 1.025 327 Q CB 0.947 29.681 28.738 -0.008 0.000 1.124 327 Q HN 0.176 nan 8.270 nan 0.000 0.473 328 G N 0.905 109.629 108.800 -0.127 0.000 2.819 328 G HA2 -0.268 3.692 3.960 0.000 0.000 0.682 328 G HA3 -0.268 3.692 3.960 0.000 0.000 0.682 328 G C 0.274 175.136 174.900 -0.064 0.000 1.481 328 G CA -0.701 44.333 45.100 -0.111 0.000 0.904 328 G HN 0.225 nan 8.290 nan 0.000 0.563 329 Q N -0.203 119.592 119.800 -0.007 0.000 2.368 329 Q HA -0.074 4.266 4.340 0.000 0.000 0.210 329 Q C 2.941 178.947 176.000 0.009 0.000 0.982 329 Q CA 2.233 58.057 55.803 0.034 0.000 0.884 329 Q CB -0.641 28.107 28.738 0.017 0.000 0.933 329 Q HN 1.056 nan 8.270 nan 0.000 0.460 330 A N 0.853 123.670 122.820 -0.004 0.000 1.855 330 A HA -0.069 4.251 4.320 0.000 0.000 0.215 330 A C 2.322 179.908 177.584 0.003 0.000 1.191 330 A CA 1.835 53.869 52.037 -0.005 0.000 0.613 330 A CB -0.774 18.221 19.000 -0.009 0.000 0.829 330 A HN 0.366 nan 8.150 nan 0.000 0.442 331 A N -0.251 122.571 122.820 0.004 0.000 1.908 331 A HA -0.124 4.196 4.320 0.000 0.000 0.218 331 A C 2.462 180.066 177.584 0.033 0.000 1.181 331 A CA 2.797 54.842 52.037 0.013 0.000 0.627 331 A CB -1.520 17.486 19.000 0.010 0.000 0.818 331 A HN 0.768 nan 8.150 nan 0.000 0.445 332 T N -2.656 111.930 114.554 0.053 0.000 2.643 332 T HA -0.172 4.178 4.350 0.000 0.000 0.264 332 T C 1.836 176.571 174.700 0.059 0.000 1.045 332 T CA 2.161 64.315 62.100 0.090 0.000 1.155 332 T CB -1.401 67.563 68.868 0.161 0.000 0.863 332 T HN 0.334 nan 8.240 nan 0.000 0.420 333 T N 2.386 116.962 114.554 0.036 0.000 2.737 333 T HA -0.021 4.329 4.350 0.000 0.000 0.269 333 T C 2.433 177.139 174.700 0.010 0.000 1.040 333 T CA 1.412 63.519 62.100 0.012 0.000 1.142 333 T CB -0.917 67.946 68.868 -0.008 0.000 0.861 333 T HN 0.630 nan 8.240 nan 0.000 0.456 334 A N 1.037 123.864 122.820 0.011 0.000 1.902 334 A HA 0.009 4.329 4.320 0.000 0.000 0.217 334 A C 2.300 179.890 177.584 0.010 0.000 1.181 334 A CA 1.239 53.281 52.037 0.007 0.000 0.623 334 A CB -0.851 18.153 19.000 0.006 0.000 0.818 334 A HN 0.493 nan 8.150 nan 0.000 0.443 335 L N -0.341 120.893 121.223 0.017 0.000 1.988 335 L HA -0.226 4.114 4.340 0.000 0.000 0.207 335 L C 2.472 179.352 176.870 0.016 0.000 1.071 335 L CA 2.215 57.065 54.840 0.016 0.000 0.744 335 L CB -0.469 41.605 42.059 0.025 0.000 0.893 335 L HN 0.570 nan 8.230 nan 0.000 0.433 336 N N 0.024 118.739 118.700 0.024 0.000 2.091 336 N HA -0.239 4.501 4.740 0.000 0.000 0.193 336 N C 1.641 177.158 175.510 0.012 0.000 1.021 336 N CA 1.988 55.051 53.050 0.021 0.000 0.862 336 N CB -0.138 38.362 38.487 0.023 0.000 1.018 336 N HN 0.466 nan 8.380 nan 0.000 0.429 337 A N 0.223 123.048 122.820 0.008 0.000 1.855 337 A HA 0.143 4.463 4.320 0.000 0.000 0.215 337 A C 2.415 180.003 177.584 0.006 0.000 1.191 337 A CA 1.840 53.880 52.037 0.005 0.000 0.613 337 A CB -1.402 17.599 19.000 0.002 0.000 0.829 337 A HN 0.453 nan 8.150 nan 0.000 0.442 338 A N 0.508 123.331 122.820 0.005 0.000 1.892 338 A HA -0.298 4.022 4.320 0.000 0.000 0.218 338 A C 1.933 179.518 177.584 0.002 0.000 1.188 338 A CA 2.386 54.424 52.037 0.002 0.000 0.631 338 A CB -0.942 18.058 19.000 -0.001 0.000 0.822 338 A HN 0.661 nan 8.150 nan 0.000 0.447 339 N N -0.363 118.338 118.700 0.001 0.000 2.364 339 N HA -0.146 4.594 4.740 0.000 0.000 0.183 339 N C 1.557 177.073 175.510 0.010 0.000 1.022 339 N CA 1.374 54.424 53.050 -0.001 0.000 0.883 339 N CB -0.123 38.364 38.487 -0.000 0.000 0.965 339 N HN 0.499 nan 8.380 nan 0.000 0.438 340 E N -0.019 120.188 120.200 0.013 0.000 2.072 340 E HA -0.114 4.236 4.350 0.000 0.000 0.191 340 E C 1.660 178.275 176.600 0.024 0.000 0.985 340 E CA 0.744 57.155 56.400 0.019 0.000 0.801 340 E CB -0.009 29.700 29.700 0.014 0.000 0.750 340 E HN 0.481 nan 8.360 nan 0.000 0.452 341 I N 1.109 121.691 120.570 0.019 0.000 2.339 341 I HA -0.146 4.024 4.170 0.000 0.000 0.245 341 I C 2.655 178.791 176.117 0.032 0.000 1.096 341 I CA 1.499 62.813 61.300 0.023 0.000 1.408 341 I CB -1.827 36.183 38.000 0.016 0.000 1.092 341 I HN 0.113 nan 8.210 nan 0.000 0.423 342 T N -1.006 113.562 114.554 0.023 0.000 2.929 342 T HA -0.037 4.313 4.350 0.000 0.000 0.271 342 T C 1.879 176.609 174.700 0.050 0.000 1.085 342 T CA 0.960 63.075 62.100 0.024 0.000 1.125 342 T CB -0.703 68.160 68.868 -0.009 0.000 0.874 342 T HN 0.097 nan 8.240 nan 0.000 0.494 343 V N 1.484 121.432 119.914 0.056 0.000 2.426 343 V HA 0.202 4.322 4.120 0.000 0.000 0.242 343 V C 3.185 179.371 176.094 0.153 0.000 1.036 343 V CA 1.126 63.489 62.300 0.104 0.000 1.044 343 V CB -1.119 30.748 31.823 0.073 0.000 0.688 343 V HN 0.614 nan 8.190 nan 0.000 0.462 344 A N 0.158 123.035 122.820 0.095 0.000 2.019 344 A HA -0.090 4.230 4.320 0.000 0.000 0.219 344 A C 2.349 179.979 177.584 0.077 0.000 1.164 344 A CA 1.934 54.017 52.037 0.076 0.000 0.644 344 A CB -0.591 18.437 19.000 0.047 0.000 0.805 344 A HN 0.550 nan 8.150 nan 0.000 0.449 345 A N -1.088 121.787 122.820 0.091 0.000 1.898 345 A HA 0.003 4.323 4.320 0.000 0.000 0.216 345 A C 1.998 179.655 177.584 0.121 0.000 1.181 345 A CA 1.526 53.614 52.037 0.085 0.000 0.620 345 A CB -0.643 18.405 19.000 0.080 0.000 0.819 345 A HN 0.686 nan 8.150 nan 0.000 0.442 346 F N 0.619 120.590 119.950 0.035 0.000 2.113 346 F HA -0.047 4.480 4.527 0.000 0.000 0.297 346 F C 1.733 177.577 175.800 0.074 0.000 1.103 346 F CA 1.448 59.486 58.000 0.064 0.000 1.248 346 F CB -0.332 38.720 39.000 0.087 0.000 0.999 346 F HN 0.109 nan 8.300 nan 0.000 0.475 347 L N 0.013 121.203 121.223 -0.056 0.000 2.450 347 L HA -0.075 4.265 4.340 0.000 0.000 0.224 347 L C 1.962 178.746 176.870 -0.143 0.000 1.149 347 L CA 0.805 55.557 54.840 -0.147 0.000 0.816 347 L CB -0.833 41.239 42.059 0.020 0.000 0.932 347 L HN 0.276 nan 8.230 nan 0.000 0.449 348 A N -1.049 121.712 122.820 -0.099 0.000 2.507 348 A HA 0.130 4.450 4.320 0.000 0.000 0.270 348 A C 0.797 178.330 177.584 -0.085 0.000 1.318 348 A CA -0.315 51.681 52.037 -0.068 0.000 0.924 348 A CB -0.122 18.864 19.000 -0.024 0.000 1.061 348 A HN 0.461 nan 8.150 nan 0.000 0.516 349 Q N -0.734 118.971 119.800 -0.160 0.000 2.435 349 Q HA -0.267 4.073 4.340 0.000 0.000 0.286 349 Q C 0.524 176.494 176.000 -0.051 0.000 1.229 349 Q CA 1.004 56.726 55.803 -0.134 0.000 0.884 349 Q CB -1.176 27.502 28.738 -0.099 0.000 1.245 349 Q HN 0.788 nan 8.270 nan 0.000 0.488 350 Q N -0.472 119.315 119.800 -0.021 0.000 2.287 350 Q HA 0.222 4.562 4.340 0.000 0.000 0.201 350 Q C 1.529 177.563 176.000 0.058 0.000 0.946 350 Q CA 1.136 56.951 55.803 0.020 0.000 0.868 350 Q CB 0.514 29.267 28.738 0.026 0.000 0.967 350 Q HN 0.700 nan 8.270 nan 0.000 0.516 351 I N -1.629 119.009 120.570 0.114 0.000 3.108 351 I HA 0.509 4.679 4.170 0.000 0.000 0.312 351 I C -0.548 175.747 176.117 0.296 0.000 1.095 351 I CA -1.510 59.885 61.300 0.159 0.000 1.000 351 I CB 1.707 39.787 38.000 0.132 0.000 1.229 351 I HN -0.216 nan 8.210 nan 0.000 0.454 352 R N 0.900 121.542 120.500 0.236 0.000 2.490 352 R HA 0.228 4.568 4.340 0.000 0.000 0.278 352 R C 0.410 176.853 176.300 0.237 0.000 1.069 352 R CA -0.450 55.823 56.100 0.288 0.000 1.080 352 R CB 0.715 31.107 30.300 0.153 0.000 1.030 352 R HN 0.695 nan 8.270 nan 0.000 0.491 353 F N 2.157 122.127 119.950 0.033 0.000 2.087 353 F HA -0.326 4.201 4.527 0.000 0.000 0.299 353 F C 2.452 178.088 175.800 -0.274 0.000 1.100 353 F CA 2.472 60.095 58.000 -0.628 0.000 1.226 353 F CB -0.420 38.297 39.000 -0.472 0.000 0.983 353 F HN 0.607 nan 8.300 nan 0.000 0.479 354 T N -0.810 113.693 114.554 -0.085 0.000 2.897 354 T HA -0.201 4.149 4.350 0.000 0.000 0.271 354 T C 1.607 176.206 174.700 -0.169 0.000 1.084 354 T CA 1.830 63.855 62.100 -0.125 0.000 1.123 354 T CB -0.662 68.219 68.868 0.022 0.000 0.865 354 T HN 0.397 nan 8.240 nan 0.000 0.496 355 D N 0.296 120.621 120.400 -0.126 0.000 2.363 355 D HA 0.076 4.716 4.640 0.000 0.000 0.220 355 D C 1.887 178.115 176.300 -0.120 0.000 0.994 355 D CA 0.348 54.300 54.000 -0.080 0.000 0.890 355 D CB 0.027 40.825 40.800 -0.004 0.000 0.906 355 D HN 0.520 nan 8.370 nan 0.000 0.530 356 I N 1.272 121.698 120.570 -0.240 0.000 2.142 356 I HA -0.244 3.926 4.170 0.000 0.000 0.240 356 I C 2.595 178.614 176.117 -0.162 0.000 1.078 356 I CA 1.063 62.232 61.300 -0.218 0.000 1.343 356 I CB -0.244 37.535 38.000 -0.369 0.000 1.046 356 I HN -0.082 nan 8.210 nan 0.000 0.405 357 A N 0.643 123.348 122.820 -0.192 0.000 1.969 357 A HA -0.046 4.274 4.320 0.000 0.000 0.218 357 A C 2.527 180.062 177.584 -0.081 0.000 1.169 357 A CA 1.536 53.501 52.037 -0.120 0.000 0.635 357 A CB -0.716 18.216 19.000 -0.114 0.000 0.810 357 A HN 0.434 nan 8.150 nan 0.000 0.445 358 A N 0.034 122.806 122.820 -0.080 0.000 1.877 358 A HA -0.071 4.249 4.320 0.000 0.000 0.216 358 A C 2.178 179.739 177.584 -0.038 0.000 1.186 358 A CA 1.585 53.592 52.037 -0.050 0.000 0.620 358 A CB -0.601 18.374 19.000 -0.042 0.000 0.822 358 A HN 0.472 nan 8.150 nan 0.000 0.443 359 L N -0.526 120.673 121.223 -0.040 0.000 2.023 359 L HA -0.172 4.168 4.340 0.000 0.000 0.205 359 L C 2.395 179.250 176.870 -0.026 0.000 1.073 359 L CA 1.180 56.005 54.840 -0.026 0.000 0.745 359 L CB -0.795 41.252 42.059 -0.020 0.000 0.900 359 L HN 0.372 nan 8.230 nan 0.000 0.435 360 N N 0.459 119.138 118.700 -0.035 0.000 2.091 360 N HA -0.225 4.515 4.740 0.000 0.000 0.193 360 N C 1.834 177.329 175.510 -0.025 0.000 1.021 360 N CA 1.350 54.383 53.050 -0.029 0.000 0.862 360 N CB -0.387 38.077 38.487 -0.038 0.000 1.018 360 N HN 0.256 nan 8.380 nan 0.000 0.429 361 L N 1.165 122.370 121.223 -0.030 0.000 2.141 361 L HA -0.053 4.287 4.340 0.000 0.000 0.209 361 L C 1.777 178.636 176.870 -0.018 0.000 1.094 361 L CA 1.464 56.289 54.840 -0.026 0.000 0.763 361 L CB -0.839 41.202 42.059 -0.031 0.000 0.908 361 L HN 0.023 nan 8.230 nan 0.000 0.437 362 S N 0.576 116.266 115.700 -0.017 0.000 2.338 362 S HA -0.145 4.325 4.470 0.000 0.000 0.218 362 S C 2.023 176.618 174.600 -0.009 0.000 1.032 362 S CA 1.583 59.776 58.200 -0.012 0.000 0.999 362 S CB -0.815 62.379 63.200 -0.010 0.000 0.905 362 S HN 0.549 nan 8.310 nan 0.000 0.439 363 V N 0.337 120.246 119.914 -0.008 0.000 2.794 363 V HA -0.062 4.058 4.120 0.000 0.000 0.260 363 V C 1.700 177.792 176.094 -0.004 0.000 1.103 363 V CA 1.292 63.589 62.300 -0.005 0.000 1.125 363 V CB -0.904 30.916 31.823 -0.004 0.000 0.702 363 V HN 0.305 nan 8.190 nan 0.000 0.494 364 L N 0.178 121.397 121.223 -0.006 0.000 2.307 364 L HA 0.181 4.521 4.340 0.000 0.000 0.211 364 L C 2.398 179.265 176.870 -0.005 0.000 1.099 364 L CA 1.251 56.088 54.840 -0.004 0.000 0.816 364 L CB -0.909 41.147 42.059 -0.005 0.000 0.952 364 L HN 0.485 nan 8.230 nan 0.000 0.455 365 E N -0.265 119.932 120.200 -0.006 0.000 2.485 365 E HA -0.087 4.263 4.350 0.000 0.000 0.194 365 E C 1.133 177.730 176.600 -0.004 0.000 1.098 365 E CA 0.193 56.590 56.400 -0.005 0.000 0.878 365 E CB 0.342 30.038 29.700 -0.006 0.000 0.939 365 E HN 0.465 nan 8.360 nan 0.000 0.503 366 K N -0.469 119.929 120.400 -0.003 0.000 2.412 366 K HA 0.156 4.476 4.320 0.000 0.000 0.201 366 K C 0.582 177.181 176.600 -0.003 0.000 1.275 366 K CA -0.195 56.091 56.287 -0.003 0.000 0.910 366 K CB 0.352 32.850 32.500 -0.002 0.000 1.346 366 K HN 0.002 nan 8.250 nan 0.000 0.490 367 M N 2.038 121.636 119.600 -0.003 0.000 2.214 367 M HA -0.033 4.447 4.480 0.000 0.000 0.306 367 M C -0.309 175.989 176.300 -0.003 0.000 0.998 367 M CA 1.326 56.624 55.300 -0.003 0.000 1.071 367 M CB -0.323 32.275 32.600 -0.002 0.000 1.466 367 M HN 0.131 nan 8.290 nan 0.000 0.433 371 E N 1.326 121.520 120.200 -0.010 0.000 4.242 371 E HA 0.247 4.597 4.350 0.000 0.000 0.393 371 E C -2.926 173.664 176.600 -0.016 0.000 1.061 371 E CA -0.737 55.656 56.400 -0.012 0.000 0.783 371 E CB 1.717 31.412 29.700 -0.008 0.000 1.241 371 E HN 0.063 nan 8.360 nan 0.000 0.546 372 P HA 0.062 nan 4.420 nan 0.000 0.265 372 P C 0.133 177.414 177.300 -0.032 0.000 1.187 372 P CA 0.535 63.618 63.100 -0.029 0.000 0.766 372 P CB 0.499 32.175 31.700 -0.040 0.000 0.820 373 Q N -0.048 119.735 119.800 -0.027 0.000 2.040 373 Q HA 0.255 4.595 4.340 0.000 0.000 0.212 373 Q C -0.458 175.528 176.000 -0.023 0.000 0.766 373 Q CA -0.025 55.762 55.803 -0.026 0.000 0.967 373 Q CB 0.901 29.628 28.738 -0.019 0.000 1.202 373 Q HN 0.435 nan 8.270 nan 0.000 0.446 374 C N -0.051 119.237 119.300 -0.021 0.000 2.782 374 C HA 0.321 4.781 4.460 0.000 0.000 0.328 374 C C 1.657 176.641 174.990 -0.010 0.000 1.145 374 C CA -0.498 58.511 59.018 -0.014 0.000 1.358 374 C CB 1.289 29.021 27.740 -0.013 0.000 1.841 374 C HN 0.376 nan 8.230 nan 0.000 0.477 375 V N 1.487 121.403 119.914 0.005 0.000 3.140 375 V HA -0.042 4.078 4.120 0.000 0.000 0.269 375 V C 1.390 177.483 176.094 -0.001 0.000 1.149 375 V CA 2.575 64.882 62.300 0.012 0.000 1.162 375 V CB -0.512 31.338 31.823 0.044 0.000 0.756 375 V HN 0.945 nan 8.190 nan 0.000 0.523 376 D N 0.421 120.818 120.400 -0.006 0.000 2.269 376 D HA -0.099 4.541 4.640 0.000 0.000 0.220 376 D C 1.756 178.049 176.300 -0.011 0.000 0.962 376 D CA 1.199 55.194 54.000 -0.008 0.000 0.884 376 D CB 0.097 40.892 40.800 -0.008 0.000 1.023 376 D HN 0.470 nan 8.370 nan 0.000 0.484 377 D N 0.539 120.931 120.400 -0.013 0.000 2.182 377 D HA -0.123 4.517 4.640 0.000 0.000 0.201 377 D C 2.224 178.513 176.300 -0.018 0.000 0.986 377 D CA 0.582 54.573 54.000 -0.015 0.000 0.847 377 D CB 0.204 40.994 40.800 -0.016 0.000 0.942 377 D HN 0.146 nan 8.370 nan 0.000 0.467 378 V N 1.305 121.205 119.914 -0.023 0.000 2.307 378 V HA -0.195 3.925 4.120 0.000 0.000 0.245 378 V C 2.579 178.659 176.094 -0.024 0.000 1.045 378 V CA 1.096 63.378 62.300 -0.030 0.000 1.024 378 V CB -0.436 31.360 31.823 -0.045 0.000 0.651 378 V HN 0.188 nan 8.190 nan 0.000 0.449 379 L N 0.933 122.144 121.223 -0.019 0.000 2.465 379 L HA -0.063 4.277 4.340 0.000 0.000 0.224 379 L C 2.421 179.284 176.870 -0.011 0.000 1.145 379 L CA 1.325 56.156 54.840 -0.015 0.000 0.834 379 L CB -0.525 41.528 42.059 -0.011 0.000 0.944 379 L HN 0.550 nan 8.230 nan 0.000 0.451 380 S N -1.768 113.926 115.700 -0.011 0.000 2.486 380 S HA -0.002 4.468 4.470 0.000 0.000 0.220 380 S C 1.694 176.289 174.600 -0.008 0.000 1.011 380 S CA 0.156 58.351 58.200 -0.009 0.000 0.921 380 S CB 0.014 63.208 63.200 -0.009 0.000 0.785 380 S HN 0.127 nan 8.310 nan 0.000 0.517 381 V N 2.270 122.177 119.914 -0.010 0.000 2.649 381 V HA -0.045 4.075 4.120 0.000 0.000 0.248 381 V C 2.398 178.487 176.094 -0.008 0.000 1.054 381 V CA 1.829 64.123 62.300 -0.009 0.000 1.073 381 V CB -0.766 31.050 31.823 -0.011 0.000 0.699 381 V HN 0.558 nan 8.190 nan 0.000 0.463 382 D N 0.725 121.119 120.400 -0.009 0.000 2.117 382 D HA -0.171 4.469 4.640 0.000 0.000 0.197 382 D C 2.140 178.437 176.300 -0.005 0.000 0.987 382 D CA 1.535 55.531 54.000 -0.007 0.000 0.829 382 D CB -0.065 40.729 40.800 -0.010 0.000 0.961 382 D HN 0.359 nan 8.370 nan 0.000 0.460 383 A N 0.418 123.235 122.820 -0.005 0.000 1.865 383 A HA -0.285 4.035 4.320 0.000 0.000 0.217 383 A C 2.012 179.594 177.584 -0.003 0.000 1.191 383 A CA 2.047 54.082 52.037 -0.003 0.000 0.623 383 A CB -1.167 17.830 19.000 -0.004 0.000 0.826 383 A HN 0.435 nan 8.150 nan 0.000 0.444 384 N N 0.121 118.819 118.700 -0.003 0.000 2.049 384 N HA -0.258 4.482 4.740 0.000 0.000 0.198 384 N C 1.955 177.464 175.510 -0.002 0.000 1.030 384 N CA 1.464 54.512 53.050 -0.003 0.000 0.870 384 N CB -0.294 38.191 38.487 -0.003 0.000 1.045 384 N HN 0.553 nan 8.380 nan 0.000 0.434 385 A N 1.688 124.507 122.820 -0.001 0.000 1.854 385 A HA -0.034 4.286 4.320 0.000 0.000 0.214 385 A C 2.081 179.666 177.584 0.001 0.000 1.192 385 A CA 0.765 52.802 52.037 -0.000 0.000 0.611 385 A CB -0.297 18.703 19.000 0.000 0.000 0.832 385 A HN 0.111 nan 8.150 nan 0.000 0.442 386 R N -0.144 120.356 120.500 0.001 0.000 2.165 386 R HA -0.245 4.095 4.340 0.000 0.000 0.254 386 R C 2.033 178.335 176.300 0.003 0.000 1.153 386 R CA 2.072 58.173 56.100 0.002 0.000 0.971 386 R CB -0.666 29.635 30.300 0.001 0.000 0.878 386 R HN 0.715 nan 8.270 nan 0.000 0.449 387 E N 0.308 120.509 120.200 0.002 0.000 2.016 387 E HA -0.078 4.272 4.350 0.000 0.000 0.190 387 E C 1.923 178.524 176.600 0.002 0.000 0.985 387 E CA 1.232 57.634 56.400 0.002 0.000 0.802 387 E CB -0.204 29.497 29.700 0.001 0.000 0.762 387 E HN 0.067 nan 8.360 nan 0.000 0.448 388 V N 1.286 121.201 119.914 0.001 0.000 2.982 388 V HA -0.215 3.905 4.120 0.000 0.000 0.265 388 V C 2.190 178.285 176.094 0.002 0.000 1.122 388 V CA 1.552 63.852 62.300 0.001 0.000 1.143 388 V CB -1.158 30.665 31.823 0.000 0.000 0.726 388 V HN 0.412 nan 8.190 nan 0.000 0.507 389 A N 0.027 122.849 122.820 0.003 0.000 2.119 389 A HA -0.051 4.269 4.320 0.000 0.000 0.216 389 A C 2.399 179.987 177.584 0.007 0.000 1.152 389 A CA 0.889 52.928 52.037 0.004 0.000 0.708 389 A CB -0.267 18.736 19.000 0.005 0.000 0.805 389 A HN 0.531 nan 8.150 nan 0.000 0.460 390 R N -0.559 119.945 120.500 0.007 0.000 2.223 390 R HA 0.102 4.442 4.340 0.000 0.000 0.198 390 R C 1.790 178.094 176.300 0.007 0.000 0.984 390 R CA 0.662 56.767 56.100 0.009 0.000 1.018 390 R CB -0.067 30.238 30.300 0.008 0.000 0.945 390 R HN 0.400 nan 8.270 nan 0.000 0.479 391 K N 0.750 121.154 120.400 0.005 0.000 2.057 391 K HA -0.121 4.199 4.320 0.000 0.000 0.207 391 K C 1.759 178.362 176.600 0.005 0.000 1.049 391 K CA 1.194 57.483 56.287 0.005 0.000 0.931 391 K CB 0.156 32.658 32.500 0.003 0.000 0.714 391 K HN 0.101 nan 8.250 nan 0.000 0.440 392 E N 0.567 120.770 120.200 0.005 0.000 2.072 392 E HA -0.103 4.247 4.350 0.000 0.000 0.190 392 E C 2.154 178.759 176.600 0.009 0.000 0.982 392 E CA 0.786 57.189 56.400 0.005 0.000 0.803 392 E CB -0.461 29.241 29.700 0.002 0.000 0.755 392 E HN 0.037 nan 8.360 nan 0.000 0.453 393 V N 1.481 121.402 119.914 0.012 0.000 2.688 393 V HA -0.208 3.912 4.120 0.000 0.000 0.256 393 V C 2.216 178.321 176.094 0.017 0.000 1.084 393 V CA 1.271 63.582 62.300 0.018 0.000 1.103 393 V CB -0.419 31.416 31.823 0.021 0.000 0.688 393 V HN 0.244 nan 8.190 nan 0.000 0.480 394 M N -0.970 118.638 119.600 0.013 0.000 2.466 394 M HA 0.039 4.519 4.480 0.000 0.000 0.265 394 M C 2.258 178.564 176.300 0.010 0.000 1.122 394 M CA 0.961 56.268 55.300 0.011 0.000 1.157 394 M CB -0.892 31.713 32.600 0.009 0.000 1.352 394 M HN 0.261 nan 8.290 nan 0.000 0.464 395 R N 0.818 121.323 120.500 0.009 0.000 2.185 395 R HA -0.105 4.235 4.340 0.000 0.000 0.247 395 R C 0.569 176.875 176.300 0.010 0.000 1.159 395 R CA 0.866 56.971 56.100 0.008 0.000 0.988 395 R CB -0.049 30.255 30.300 0.006 0.000 0.871 395 R HN 0.257 nan 8.270 nan 0.000 0.458 396 L N 0.000 121.231 121.223 0.013 0.000 2.949 396 L HA 0.000 4.340 4.340 0.000 0.000 0.249 396 L CA 0.000 54.850 54.840 0.016 0.000 0.813 396 L CB 0.000 42.072 42.059 0.022 0.000 0.961 396 L HN 0.000 nan 8.230 nan 0.000 0.502