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 1m1x_1_B DATA FIRST_RESID 55 DATA SEQUENCE EFPVSEARVL EDRPLSDKGS GDSSQVTQVS PQRIALRLRP DDSKNFSIQV DATA SEQUENCE RQVEDYPVDI YYLMDLSYSM KDDLWSIQNL GTKLATQMRK LTSNLRIGFG DATA SEQUENCE AFVDKPVSPY MYISPPEALE NPcYDMKTTc LPMFGYKHVL TLTDQVTRFN DATA SEQUENCE EEVKKQSVSR NRDAPEGGFD AIMQATVcDE KIGWRNDASH LLVFTTDAKT DATA SEQUENCE HIALDGRLAG IVQPNDGQcH VGSDNHYSAS TTMDYPSLGL MTEKLSQKNI DATA SEQUENCE NLIFAVTENV VNLYQNYSEL IPGTTVGVLS MDSSNVLQLI VDAYGKIRSK DATA SEQUENCE VELEVRDLPE ELSLSFNATc LNNEVIPGLK ScMGLKIGDT VSFSIEAKVR DATA SEQUENCE GcPQEKEKSF TIKPVGFKDS LIVQVTFDcD XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXKGE McSGHGQcSc GDcLcDSDWT DATA SEQUENCE GYYcNcTTRT DTcMSSNGLL cSGRGKcEcG ScVcIQPGSY GDTcEKCPTC DATA SEQUENCE PDAcTFKKEc VEcKKFDREP YMTENTcNRY cRDEIESVKE LKDTGKDAVN DATA SEQUENCE cTYKNEDDcV VRFQYYEDSS GKSILYVVEE PEcPKG 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 55 E HA 0.000 nan 4.350 nan 0.000 0.291 55 E C 0.000 176.913 176.600 0.522 0.000 1.382 55 E CA 0.000 56.637 56.400 0.395 0.000 0.976 55 E CB 0.000 29.819 29.700 0.199 0.000 0.812 56 F N -1.491 118.464 119.950 0.008 0.000 2.598 56 F HA 0.430 4.959 4.527 0.003 0.000 0.397 56 F C -2.515 173.290 175.800 0.010 0.000 1.402 56 F CA -1.674 56.332 58.000 0.009 0.000 1.072 56 F CB -0.157 38.851 39.000 0.014 0.000 2.048 56 F HN 0.143 nan 8.300 nan 0.000 0.492 57 P HA -0.075 nan 4.420 nan 0.000 0.270 57 P C -0.062 177.108 177.300 -0.216 0.000 1.181 57 P CA 0.006 62.959 63.100 -0.245 0.000 0.767 57 P CB 0.728 32.364 31.700 -0.107 0.000 0.799 58 V N 0.048 119.842 119.914 -0.200 0.000 2.385 58 V HA 0.384 4.507 4.120 0.004 0.000 0.269 58 V C 0.354 176.389 176.094 -0.097 0.000 1.043 58 V CA -0.365 61.851 62.300 -0.139 0.000 0.906 58 V CB 0.905 32.654 31.823 -0.122 0.000 0.995 58 V HN 0.411 nan 8.190 nan 0.000 0.467 59 S N 3.526 119.172 115.700 -0.090 0.000 2.686 59 S HA 0.509 4.981 4.470 0.004 0.000 0.270 59 S C 0.731 175.268 174.600 -0.104 0.000 1.194 59 S CA -0.062 58.087 58.200 -0.085 0.000 0.990 59 S CB 1.039 64.191 63.200 -0.080 0.000 1.029 59 S HN 1.067 nan 8.310 nan 0.000 0.560 60 E N -0.833 119.299 120.200 -0.113 0.000 2.767 60 E HA 0.330 4.682 4.350 0.004 0.000 0.192 60 E C -0.213 176.284 176.600 -0.172 0.000 0.938 60 E CA -0.388 55.914 56.400 -0.164 0.000 1.312 60 E CB -0.273 29.360 29.700 -0.111 0.000 1.072 60 E HN 0.517 nan 8.360 nan 0.000 0.511 61 A N 2.307 125.051 122.820 -0.127 0.000 2.573 61 A HA -0.056 4.266 4.320 0.004 0.000 0.266 61 A C 0.512 178.022 177.584 -0.124 0.000 1.007 61 A CA 0.444 52.417 52.037 -0.106 0.000 0.878 61 A CB -0.240 18.708 19.000 -0.086 0.000 0.886 61 A HN 0.355 nan 8.150 nan 0.000 0.507 62 R N 2.537 122.978 120.500 -0.098 0.000 2.489 62 R HA 0.301 4.643 4.340 0.004 0.000 0.287 62 R C 0.466 176.719 176.300 -0.078 0.000 1.053 62 R CA 0.760 56.805 56.100 -0.092 0.000 1.036 62 R CB 0.379 30.646 30.300 -0.054 0.000 0.966 62 R HN 0.468 nan 8.270 nan 0.000 0.432 63 V N 3.951 123.815 119.914 -0.083 0.000 3.379 63 V HA 0.237 4.359 4.120 0.004 0.000 0.249 63 V C -0.090 175.973 176.094 -0.051 0.000 1.184 63 V CA 0.037 62.296 62.300 -0.068 0.000 1.106 63 V CB -0.157 31.619 31.823 -0.078 0.000 0.826 63 V HN 0.564 nan 8.190 nan 0.000 0.465 64 L N 0.955 122.149 121.223 -0.049 0.000 2.491 64 L HA 0.559 4.902 4.340 0.004 0.000 0.267 64 L C -0.569 176.284 176.870 -0.028 0.000 0.971 64 L CA -0.264 54.555 54.840 -0.035 0.000 0.857 64 L CB 1.762 43.801 42.059 -0.034 0.000 1.226 64 L HN 0.184 nan 8.230 nan 0.000 0.408 65 E N 2.962 123.149 120.200 -0.022 0.000 3.312 65 E HA 0.223 4.575 4.350 0.004 0.000 0.215 65 E C -0.872 175.721 176.600 -0.013 0.000 1.160 65 E CA -0.468 55.923 56.400 -0.015 0.000 1.267 65 E CB 0.269 29.960 29.700 -0.014 0.000 1.361 65 E HN 0.580 nan 8.360 nan 0.000 0.433 66 D N 2.356 122.748 120.400 -0.014 0.000 2.458 66 D HA -0.021 4.621 4.640 0.004 0.000 0.243 66 D C 0.131 176.420 176.300 -0.017 0.000 1.146 66 D CA 0.256 54.246 54.000 -0.016 0.000 0.877 66 D CB 0.594 41.383 40.800 -0.017 0.000 1.176 66 D HN 0.357 nan 8.370 nan 0.000 0.461 67 R N 2.776 123.264 120.500 -0.020 0.000 2.573 67 R HA 0.523 4.865 4.340 0.004 0.000 0.272 67 R C -2.890 173.389 176.300 -0.035 0.000 1.009 67 R CA -1.770 54.316 56.100 -0.023 0.000 1.059 67 R CB -0.527 29.761 30.300 -0.019 0.000 1.112 67 R HN 0.040 nan 8.270 nan 0.000 0.517 68 P HA -0.056 nan 4.420 nan 0.000 0.264 68 P C -0.647 176.615 177.300 -0.063 0.000 1.179 68 P CA 0.024 63.087 63.100 -0.061 0.000 0.763 68 P CB 0.272 31.939 31.700 -0.055 0.000 0.806 69 L N 3.266 124.439 121.223 -0.084 0.000 2.334 69 L HA 0.123 4.466 4.340 0.004 0.000 0.286 69 L C 0.705 177.532 176.870 -0.072 0.000 1.108 69 L CA 0.319 55.116 54.840 -0.071 0.000 0.875 69 L CB -0.152 41.860 42.059 -0.079 0.000 1.246 69 L HN 0.264 nan 8.230 nan 0.000 0.439 70 S N 3.717 119.386 115.700 -0.052 0.000 2.780 70 S HA -0.056 4.417 4.470 0.004 0.000 0.339 70 S C 0.396 174.971 174.600 -0.041 0.000 1.183 70 S CA -0.107 58.066 58.200 -0.045 0.000 1.358 70 S CB -0.756 62.425 63.200 -0.032 0.000 1.167 70 S HN 0.738 nan 8.310 nan 0.000 0.556 71 D N 1.591 121.961 120.400 -0.050 0.000 2.860 71 D HA -0.201 4.442 4.640 0.004 0.000 0.229 71 D C -0.161 176.122 176.300 -0.027 0.000 1.169 71 D CA 1.217 55.194 54.000 -0.038 0.000 0.737 71 D CB -1.171 39.616 40.800 -0.022 0.000 1.080 71 D HN 0.809 nan 8.370 nan 0.000 0.424 72 K N -0.646 119.732 120.400 -0.037 0.000 2.414 72 K HA 0.577 4.899 4.320 0.004 0.000 0.251 72 K C 1.249 177.837 176.600 -0.020 0.000 1.037 72 K CA -0.512 55.762 56.287 -0.020 0.000 0.980 72 K CB 1.469 33.958 32.500 -0.018 0.000 1.280 72 K HN -0.064 nan 8.250 nan 0.000 0.451 73 G N 1.486 110.291 108.800 0.009 0.000 2.453 73 G HA2 -0.157 3.806 3.960 0.004 0.000 0.215 73 G HA3 -0.157 3.806 3.960 0.004 0.000 0.215 73 G C 1.119 176.063 174.900 0.075 0.000 1.147 73 G CA 0.039 45.169 45.100 0.050 0.000 0.802 73 G HN 0.534 nan 8.290 nan 0.000 0.535 74 S N 0.446 116.176 115.700 0.050 0.000 2.447 74 S HA 0.167 4.640 4.470 0.004 0.000 0.233 74 S C 1.695 176.317 174.600 0.037 0.000 1.006 74 S CA 0.486 58.713 58.200 0.045 0.000 0.957 74 S CB -0.451 62.768 63.200 0.031 0.000 0.773 74 S HN 1.021 nan 8.310 nan 0.000 0.507 75 G N 2.977 111.792 108.800 0.025 0.000 2.186 75 G HA2 -0.271 3.691 3.960 0.004 0.000 0.229 75 G HA3 -0.271 3.691 3.960 0.004 0.000 0.229 75 G C -0.423 174.488 174.900 0.017 0.000 0.553 75 G CA 0.310 45.420 45.100 0.016 0.000 1.032 75 G HN 0.475 nan 8.290 nan 0.000 0.354 76 D N 1.245 121.652 120.400 0.011 0.000 2.479 76 D HA 0.300 4.943 4.640 0.004 0.000 0.253 76 D C 1.284 177.590 176.300 0.009 0.000 1.278 76 D CA 1.356 55.362 54.000 0.011 0.000 1.145 76 D CB -0.377 40.428 40.800 0.007 0.000 1.118 76 D HN 0.788 nan 8.370 nan 0.000 0.513 77 S N 1.746 117.454 115.700 0.013 0.000 3.445 77 S HA -0.267 4.205 4.470 0.004 0.000 0.319 77 S C 1.050 175.655 174.600 0.008 0.000 1.209 77 S CA 1.049 59.256 58.200 0.012 0.000 0.934 77 S CB -1.437 61.769 63.200 0.010 0.000 0.999 77 S HN 0.454 nan 8.310 nan 0.000 0.582 78 S N 1.565 117.269 115.700 0.006 0.000 2.660 78 S HA 0.079 4.551 4.470 0.004 0.000 0.227 78 S C 1.055 175.654 174.600 -0.001 0.000 0.948 78 S CA 0.356 58.556 58.200 -0.001 0.000 0.948 78 S CB 0.294 63.490 63.200 -0.005 0.000 0.779 78 S HN 0.851 nan 8.310 nan 0.000 0.487 79 Q N -0.381 119.423 119.800 0.007 0.000 2.334 79 Q HA -0.245 4.098 4.340 0.004 0.000 0.231 79 Q C 0.234 176.238 176.000 0.006 0.000 0.887 79 Q CA 0.886 56.696 55.803 0.012 0.000 1.261 79 Q CB -2.750 25.994 28.738 0.009 0.000 1.788 79 Q HN 0.628 nan 8.270 nan 0.000 0.560 80 V N 0.667 120.578 119.914 -0.005 0.000 4.665 80 V HA -0.225 3.897 4.120 0.004 0.000 0.459 80 V C 0.169 176.220 176.094 -0.070 0.000 0.691 80 V CA 2.069 64.349 62.300 -0.035 0.000 1.763 80 V CB -0.253 31.561 31.823 -0.014 0.000 2.086 80 V HN 0.580 nan 8.190 nan 0.000 0.494 81 T N 6.986 121.486 114.554 -0.090 0.000 2.928 81 T HA 0.501 4.854 4.350 0.004 0.000 0.284 81 T C 0.578 175.172 174.700 -0.177 0.000 1.008 81 T CA 0.489 62.526 62.100 -0.103 0.000 1.057 81 T CB 1.882 70.710 68.868 -0.067 0.000 1.018 81 T HN 0.913 nan 8.240 nan 0.000 0.493 82 Q N 0.984 120.664 119.800 -0.200 0.000 2.101 82 Q HA 0.335 4.677 4.340 0.004 0.000 0.236 82 Q C -0.934 174.966 176.000 -0.167 0.000 0.772 82 Q CA 0.096 55.722 55.803 -0.296 0.000 0.944 82 Q CB 0.970 29.360 28.738 -0.579 0.000 1.171 82 Q HN 0.453 nan 8.270 nan 0.000 0.463 83 V N 1.286 121.155 119.914 -0.075 0.000 2.462 83 V HA 0.204 4.327 4.120 0.004 0.000 0.288 83 V C 0.629 176.730 176.094 0.011 0.000 1.020 83 V CA -0.115 62.193 62.300 0.014 0.000 0.857 83 V CB 1.252 33.117 31.823 0.070 0.000 1.013 83 V HN 0.258 nan 8.190 nan 0.000 0.431 84 S N 6.571 122.281 115.700 0.016 0.000 2.482 84 S HA -0.041 4.432 4.470 0.004 0.000 0.226 84 S C -1.300 173.312 174.600 0.020 0.000 1.048 84 S CA 1.606 59.813 58.200 0.012 0.000 1.158 84 S CB -0.629 62.579 63.200 0.013 0.000 1.130 84 S HN 0.653 nan 8.310 nan 0.000 0.413 85 P HA 0.137 nan 4.420 nan 0.000 0.252 85 P C 0.250 177.567 177.300 0.028 0.000 1.635 85 P CA 0.108 63.231 63.100 0.038 0.000 1.206 85 P CB -0.163 31.585 31.700 0.079 0.000 1.911 86 Q N 1.223 121.027 119.800 0.007 0.000 2.197 86 Q HA -0.147 4.195 4.340 0.004 0.000 0.207 86 Q C 0.808 176.796 176.000 -0.021 0.000 0.984 86 Q CA 1.481 57.283 55.803 -0.001 0.000 0.869 86 Q CB 0.151 28.884 28.738 -0.008 0.000 0.906 86 Q HN 0.462 nan 8.270 nan 0.000 0.426 87 R N -0.540 119.935 120.500 -0.041 0.000 2.536 87 R HA 0.467 4.810 4.340 0.004 0.000 0.269 87 R C -1.476 174.755 176.300 -0.114 0.000 1.113 87 R CA -0.309 55.742 56.100 -0.080 0.000 0.948 87 R CB 0.982 31.239 30.300 -0.072 0.000 1.237 87 R HN 0.120 nan 8.270 nan 0.000 0.441 88 I N 0.717 121.178 120.570 -0.182 0.000 3.264 88 I HA 0.907 5.080 4.170 0.004 0.000 0.315 88 I C -1.688 174.269 176.117 -0.267 0.000 1.154 88 I CA -0.885 60.273 61.300 -0.237 0.000 0.962 88 I CB 2.718 40.507 38.000 -0.351 0.000 1.265 88 I HN 0.771 nan 8.210 nan 0.000 0.463 89 A N 5.323 127.986 122.820 -0.261 0.000 2.768 89 A HA 0.527 4.849 4.320 0.004 0.000 0.299 89 A C -0.769 176.674 177.584 -0.235 0.000 1.171 89 A CA -0.600 51.295 52.037 -0.236 0.000 0.759 89 A CB 0.261 19.161 19.000 -0.167 0.000 1.267 89 A HN 0.879 nan 8.150 nan 0.000 0.421 90 L N -0.245 120.812 121.223 -0.277 0.000 2.439 90 L HA 0.848 5.190 4.340 0.004 0.000 0.259 90 L C 0.101 176.850 176.870 -0.201 0.000 1.129 90 L CA -0.852 53.850 54.840 -0.229 0.000 0.803 90 L CB 1.020 42.939 42.059 -0.233 0.000 1.161 90 L HN 0.645 nan 8.230 nan 0.000 0.462 91 R N 2.851 123.254 120.500 -0.162 0.000 2.545 91 R HA 0.548 4.890 4.340 0.004 0.000 0.289 91 R C -1.445 174.790 176.300 -0.109 0.000 1.327 91 R CA -0.490 55.516 56.100 -0.156 0.000 1.040 91 R CB 0.924 31.160 30.300 -0.107 0.000 1.176 91 R HN 0.806 nan 8.270 nan 0.000 0.518 92 L N 4.133 125.293 121.223 -0.106 0.000 2.416 92 L HA 0.601 4.943 4.340 0.004 0.000 0.262 92 L C 0.631 177.571 176.870 0.117 0.000 1.093 92 L CA -0.837 54.013 54.840 0.017 0.000 0.801 92 L CB 1.185 43.305 42.059 0.101 0.000 1.191 92 L HN 0.625 nan 8.230 nan 0.000 0.459 93 R N 0.952 121.508 120.500 0.094 0.000 2.960 93 R HA 0.577 4.919 4.340 0.004 0.000 0.249 93 R C -2.743 173.648 176.300 0.152 0.000 1.192 93 R CA -2.070 54.114 56.100 0.140 0.000 1.035 93 R CB 0.236 30.551 30.300 0.026 0.000 1.234 93 R HN 0.248 nan 8.270 nan 0.000 0.493 94 P HA -0.044 nan 4.420 nan 0.000 0.255 94 P C -0.937 176.417 177.300 0.089 0.000 1.173 94 P CA 0.928 64.098 63.100 0.116 0.000 0.780 94 P CB -0.079 31.695 31.700 0.123 0.000 0.758 95 D N -0.607 119.836 120.400 0.072 0.000 3.039 95 D HA -0.200 4.442 4.640 0.004 0.000 0.222 95 D C 0.053 176.385 176.300 0.054 0.000 1.179 95 D CA 1.480 55.515 54.000 0.058 0.000 0.880 95 D CB -1.193 39.636 40.800 0.048 0.000 1.115 95 D HN 0.436 nan 8.370 nan 0.000 0.416 96 D N -0.637 119.798 120.400 0.057 0.000 2.229 96 D HA 0.583 5.226 4.640 0.004 0.000 0.249 96 D C 0.222 176.546 176.300 0.040 0.000 1.027 96 D CA -0.359 53.658 54.000 0.030 0.000 0.923 96 D CB 1.176 41.968 40.800 -0.013 0.000 1.174 96 D HN 0.103 nan 8.370 nan 0.000 0.443 97 S N 1.299 117.014 115.700 0.026 0.000 2.798 97 S HA 0.829 5.302 4.470 0.004 0.000 0.312 97 S C -0.668 173.949 174.600 0.029 0.000 1.122 97 S CA -0.757 57.466 58.200 0.037 0.000 0.949 97 S CB 2.063 65.282 63.200 0.032 0.000 1.235 97 S HN 0.296 nan 8.310 nan 0.000 0.552 98 K N 1.284 121.717 120.400 0.054 0.000 2.582 98 K HA 0.308 4.630 4.320 0.004 0.000 0.259 98 K C -1.793 174.891 176.600 0.141 0.000 0.973 98 K CA -0.289 56.039 56.287 0.069 0.000 0.880 98 K CB 1.004 33.531 32.500 0.046 0.000 1.310 98 K HN 0.854 nan 8.250 nan 0.000 0.443 99 N N 4.012 122.776 118.700 0.106 0.000 2.518 99 N HA 0.537 5.280 4.740 0.004 0.000 0.283 99 N C -0.423 175.221 175.510 0.224 0.000 1.119 99 N CA -0.123 52.986 53.050 0.098 0.000 0.983 99 N CB 0.769 39.269 38.487 0.022 0.000 1.139 99 N HN 0.454 nan 8.380 nan 0.000 0.465 100 F N -1.578 118.348 119.950 -0.040 0.000 3.215 100 F HA 0.742 5.273 4.527 0.006 0.000 0.326 100 F C -1.003 174.788 175.800 -0.015 0.000 1.189 100 F CA -0.988 56.995 58.000 -0.030 0.000 0.905 100 F CB 0.892 39.870 39.000 -0.037 0.000 1.485 100 F HN 0.669 nan 8.300 nan 0.000 0.508 101 S N 0.467 116.214 115.700 0.080 0.000 2.672 101 S HA 0.806 5.279 4.470 0.004 0.000 0.271 101 S C -1.782 172.885 174.600 0.111 0.000 1.171 101 S CA -0.739 57.428 58.200 -0.054 0.000 0.817 101 S CB 1.905 65.103 63.200 -0.004 0.000 1.150 101 S HN 1.255 nan 8.310 nan 0.000 0.478 102 I N 0.565 121.198 120.570 0.106 0.000 2.692 102 I HA 0.488 4.660 4.170 0.004 0.000 0.293 102 I C -2.081 174.136 176.117 0.168 0.000 1.200 102 I CA -0.440 60.960 61.300 0.166 0.000 1.036 102 I CB 2.182 40.304 38.000 0.205 0.000 1.258 102 I HN 0.786 nan 8.210 nan 0.000 0.421 103 Q N 5.178 125.049 119.800 0.120 0.000 2.342 103 Q HA 0.723 5.066 4.340 0.004 0.000 0.267 103 Q C -1.321 174.740 176.000 0.101 0.000 1.038 103 Q CA -0.499 55.350 55.803 0.077 0.000 0.832 103 Q CB 2.819 31.572 28.738 0.024 0.000 1.323 103 Q HN 0.417 nan 8.270 nan 0.000 0.448 104 V N 2.438 122.418 119.914 0.110 0.000 2.711 104 V HA 0.796 4.919 4.120 0.004 0.000 0.304 104 V C -1.766 174.374 176.094 0.078 0.000 1.097 104 V CA -0.657 61.719 62.300 0.127 0.000 0.906 104 V CB 1.724 33.716 31.823 0.282 0.000 1.015 104 V HN 0.859 nan 8.190 nan 0.000 0.427 105 R N 4.696 125.186 120.500 -0.016 0.000 2.740 105 R HA 0.637 4.980 4.340 0.004 0.000 0.282 105 R C -0.869 175.359 176.300 -0.120 0.000 0.969 105 R CA -0.792 55.281 56.100 -0.044 0.000 0.918 105 R CB 1.781 32.042 30.300 -0.065 0.000 1.175 105 R HN 0.537 nan 8.270 nan 0.000 0.464 106 Q N 2.472 122.241 119.800 -0.052 0.000 2.815 106 Q HA 0.110 4.452 4.340 0.004 0.000 0.235 106 Q C -0.312 175.611 176.000 -0.128 0.000 1.354 106 Q CA -0.008 55.753 55.803 -0.069 0.000 0.953 106 Q CB 0.530 29.282 28.738 0.023 0.000 1.613 106 Q HN 0.462 nan 8.270 nan 0.000 0.572 107 V N 3.132 122.888 119.914 -0.262 0.000 2.555 107 V HA -0.135 3.987 4.120 0.004 0.000 0.299 107 V C 1.180 177.204 176.094 -0.116 0.000 1.012 107 V CA 0.633 62.790 62.300 -0.237 0.000 1.180 107 V CB -0.029 31.547 31.823 -0.412 0.000 0.887 107 V HN 0.478 nan 8.190 nan 0.000 0.476 108 E N 3.740 123.912 120.200 -0.046 0.000 2.415 108 E HA -0.009 4.344 4.350 0.004 0.000 0.262 108 E C 0.694 177.327 176.600 0.054 0.000 1.038 108 E CA 0.297 56.709 56.400 0.020 0.000 0.921 108 E CB 0.251 29.959 29.700 0.014 0.000 0.950 108 E HN 0.816 nan 8.360 nan 0.000 0.438 109 D N 1.190 121.654 120.400 0.107 0.000 2.746 109 D HA -0.243 4.400 4.640 0.004 0.000 0.236 109 D C -1.224 175.188 176.300 0.186 0.000 1.129 109 D CA 0.458 54.530 54.000 0.120 0.000 0.691 109 D CB -1.348 39.495 40.800 0.071 0.000 1.077 109 D HN 0.292 nan 8.370 nan 0.000 0.432 110 Y N 0.078 120.416 120.300 0.064 0.000 2.393 110 Y HA 0.408 4.960 4.550 0.004 0.000 0.338 110 Y C -2.015 173.928 175.900 0.071 0.000 1.029 110 Y CA -2.729 55.402 58.100 0.052 0.000 1.239 110 Y CB 0.538 39.027 38.460 0.049 0.000 1.170 110 Y HN 0.011 nan 8.280 nan 0.000 0.515 111 P HA -0.056 nan 4.420 nan 0.000 0.256 111 P C -0.700 176.512 177.300 -0.145 0.000 1.173 111 P CA 0.525 63.588 63.100 -0.061 0.000 0.768 111 P CB 0.243 31.910 31.700 -0.056 0.000 0.758 112 V N 4.264 124.138 119.914 -0.068 0.000 2.997 112 V HA 0.380 4.503 4.120 0.004 0.000 0.311 112 V C 0.286 176.404 176.094 0.040 0.000 1.066 112 V CA -0.010 62.264 62.300 -0.044 0.000 1.039 112 V CB 1.564 33.304 31.823 -0.138 0.000 1.081 112 V HN 0.401 nan 8.190 nan 0.000 0.467 113 D N 1.682 122.176 120.400 0.156 0.000 2.896 113 D HA 0.603 5.245 4.640 0.004 0.000 0.241 113 D C -1.038 175.458 176.300 0.327 0.000 1.188 113 D CA -0.081 54.085 54.000 0.277 0.000 0.879 113 D CB 2.192 43.326 40.800 0.557 0.000 1.553 113 D HN 0.322 nan 8.370 nan 0.000 0.515 114 I N 2.701 123.398 120.570 0.212 0.000 2.500 114 I HA 0.216 4.388 4.170 0.004 0.000 0.286 114 I C -1.445 174.809 176.117 0.227 0.000 1.063 114 I CA -0.851 60.588 61.300 0.232 0.000 1.062 114 I CB 1.814 39.886 38.000 0.120 0.000 1.223 114 I HN 0.254 nan 8.210 nan 0.000 0.435 115 Y N 6.376 126.757 120.300 0.134 0.000 2.360 115 Y HA 0.339 4.892 4.550 0.005 0.000 0.337 115 Y C -1.067 174.987 175.900 0.256 0.000 1.039 115 Y CA -0.577 57.578 58.100 0.092 0.000 1.109 115 Y CB 1.366 39.762 38.460 -0.106 0.000 1.201 115 Y HN 0.404 nan 8.280 nan 0.000 0.458 116 Y N 6.861 127.021 120.300 -0.233 0.000 2.841 116 Y HA 0.368 4.921 4.550 0.004 0.000 0.329 116 Y C -0.916 174.784 175.900 -0.332 0.000 1.062 116 Y CA -0.531 57.530 58.100 -0.065 0.000 1.281 116 Y CB 0.121 38.800 38.460 0.365 0.000 1.147 116 Y HN 0.523 nan 8.280 nan 0.000 0.521 117 L N 7.211 128.278 121.223 -0.260 0.000 2.283 117 L HA 0.342 4.685 4.340 0.004 0.000 0.287 117 L C -0.212 176.537 176.870 -0.203 0.000 1.073 117 L CA -0.170 54.610 54.840 -0.100 0.000 0.822 117 L CB 0.239 42.407 42.059 0.182 0.000 1.186 117 L HN 0.625 nan 8.230 nan 0.000 0.436 118 M N 1.479 120.958 119.600 -0.202 0.000 2.530 118 M HA 0.456 4.938 4.480 0.004 0.000 0.307 118 M C -0.863 175.176 176.300 -0.434 0.000 1.161 118 M CA -0.891 54.277 55.300 -0.219 0.000 0.903 118 M CB 2.129 34.680 32.600 -0.082 0.000 1.711 118 M HN 0.181 nan 8.290 nan 0.000 0.451 119 D N 2.731 122.766 120.400 -0.608 0.000 2.342 119 D HA 0.173 4.816 4.640 0.004 0.000 0.260 119 D C -0.404 175.628 176.300 -0.447 0.000 1.278 119 D CA -0.107 53.316 54.000 -0.961 0.000 0.910 119 D CB 0.706 41.188 40.800 -0.531 0.000 1.079 119 D HN 0.648 nan 8.370 nan 0.000 0.496 120 L N 3.543 124.540 121.223 -0.377 0.000 2.805 120 L HA 0.137 4.480 4.340 0.004 0.000 0.237 120 L C 0.473 177.296 176.870 -0.078 0.000 1.252 120 L CA -0.054 54.742 54.840 -0.073 0.000 1.064 120 L CB -0.931 41.255 42.059 0.212 0.000 1.361 120 L HN 0.343 nan 8.230 nan 0.000 0.474 121 S N -2.667 112.948 115.700 -0.142 0.000 2.585 121 S HA -0.020 4.453 4.470 0.004 0.000 0.273 121 S C 1.281 175.883 174.600 0.004 0.000 1.339 121 S CA -0.314 57.846 58.200 -0.067 0.000 1.028 121 S CB 0.317 63.479 63.200 -0.063 0.000 0.906 121 S HN 0.329 nan 8.310 nan 0.000 0.528 122 Y N 2.715 122.978 120.300 -0.062 0.000 2.271 122 Y HA -0.244 4.309 4.550 0.004 0.000 0.284 122 Y C 2.348 178.231 175.900 -0.029 0.000 1.189 122 Y CA 2.238 60.313 58.100 -0.041 0.000 1.229 122 Y CB -0.661 37.768 38.460 -0.051 0.000 0.973 122 Y HN 0.768 nan 8.280 nan 0.000 0.537 123 S N -0.312 115.397 115.700 0.015 0.000 2.428 123 S HA -0.081 4.391 4.470 0.004 0.000 0.230 123 S C 1.105 175.659 174.600 -0.078 0.000 1.014 123 S CA 1.072 59.256 58.200 -0.026 0.000 0.957 123 S CB -0.192 63.019 63.200 0.020 0.000 0.784 123 S HN 0.390 nan 8.310 nan 0.000 0.499 124 M N 1.689 121.242 119.600 -0.079 0.000 3.568 124 M HA 0.240 4.723 4.480 0.004 0.000 0.213 124 M C 1.232 177.491 176.300 -0.068 0.000 1.256 124 M CA -0.017 55.249 55.300 -0.056 0.000 1.418 124 M CB 0.108 32.677 32.600 -0.052 0.000 1.102 124 M HN 0.147 nan 8.290 nan 0.000 0.599 125 K N 1.100 121.421 120.400 -0.132 0.000 2.287 125 K HA -0.046 4.277 4.320 0.004 0.000 0.199 125 K C 1.278 177.840 176.600 -0.064 0.000 1.061 125 K CA 0.929 57.117 56.287 -0.165 0.000 0.976 125 K CB 0.455 32.718 32.500 -0.396 0.000 0.898 125 K HN 0.494 nan 8.250 nan 0.000 0.492 126 D N 0.417 120.785 120.400 -0.054 0.000 2.317 126 D HA -0.138 4.504 4.640 0.004 0.000 0.211 126 D C 0.569 176.936 176.300 0.112 0.000 0.966 126 D CA 0.599 54.611 54.000 0.020 0.000 0.876 126 D CB -0.042 40.749 40.800 -0.015 0.000 0.927 126 D HN 0.189 nan 8.370 nan 0.000 0.519 127 D N 0.359 120.804 120.400 0.076 0.000 2.355 127 D HA -0.017 4.625 4.640 0.004 0.000 0.218 127 D C 1.689 178.064 176.300 0.125 0.000 1.004 127 D CA 0.026 54.087 54.000 0.103 0.000 0.880 127 D CB 0.550 41.398 40.800 0.081 0.000 0.911 127 D HN 0.202 nan 8.370 nan 0.000 0.528 128 L N -0.438 120.858 121.223 0.123 0.000 2.554 128 L HA 0.163 4.505 4.340 0.004 0.000 0.225 128 L C 1.454 178.415 176.870 0.151 0.000 1.104 128 L CA 0.305 55.211 54.840 0.110 0.000 0.866 128 L CB -0.077 42.033 42.059 0.085 0.000 1.047 128 L HN 0.101 nan 8.230 nan 0.000 0.468 129 W N 0.076 121.355 121.300 -0.035 0.000 2.539 129 W HA -0.067 4.595 4.660 0.004 0.000 0.315 129 W C 1.528 178.030 176.519 -0.029 0.000 1.148 129 W CA 1.007 58.330 57.345 -0.038 0.000 1.403 129 W CB -0.290 29.149 29.460 -0.034 0.000 1.168 129 W HN 0.287 nan 8.180 nan 0.000 0.489 130 S N 0.709 116.444 115.700 0.058 0.000 2.967 130 S HA 0.129 4.601 4.470 0.004 0.000 0.254 130 S C 0.709 175.279 174.600 -0.049 0.000 1.089 130 S CA 0.266 58.424 58.200 -0.071 0.000 1.183 130 S CB -0.670 62.561 63.200 0.051 0.000 0.848 130 S HN 0.385 nan 8.310 nan 0.000 0.477 131 I N -0.127 120.401 120.570 -0.071 0.000 4.983 131 I HA -0.035 4.138 4.170 0.004 0.000 0.346 131 I C 2.120 178.168 176.117 -0.114 0.000 1.261 131 I CA 0.069 61.339 61.300 -0.051 0.000 1.406 131 I CB 0.317 38.330 38.000 0.021 0.000 1.529 131 I HN 0.369 nan 8.210 nan 0.000 0.524 132 Q N 0.630 120.324 119.800 -0.177 0.000 2.291 132 Q HA -0.137 4.206 4.340 0.004 0.000 0.205 132 Q C 1.319 177.205 176.000 -0.189 0.000 0.970 132 Q CA 1.517 57.184 55.803 -0.225 0.000 0.876 132 Q CB -0.316 28.281 28.738 -0.235 0.000 0.935 132 Q HN 0.317 nan 8.270 nan 0.000 0.455 133 N N 0.309 118.900 118.700 -0.181 0.000 2.395 133 N HA 0.025 4.767 4.740 0.004 0.000 0.175 133 N C 0.438 175.904 175.510 -0.073 0.000 1.029 133 N CA -0.094 52.869 53.050 -0.144 0.000 0.897 133 N CB 0.069 38.448 38.487 -0.181 0.000 0.991 133 N HN 0.195 nan 8.380 nan 0.000 0.441 134 L N -0.559 120.636 121.223 -0.046 0.000 2.435 134 L HA 0.228 4.571 4.340 0.004 0.000 0.258 134 L C 1.626 178.496 176.870 -0.000 0.000 1.257 134 L CA 1.580 56.403 54.840 -0.028 0.000 0.823 134 L CB -0.275 41.769 42.059 -0.026 0.000 1.111 134 L HN 0.474 nan 8.230 nan 0.000 0.543 135 G N -0.216 108.453 108.800 -0.217 0.000 3.206 135 G HA2 -0.385 3.577 3.960 0.004 0.000 0.217 135 G HA3 -0.385 3.577 3.960 0.004 0.000 0.217 135 G C 1.012 175.785 174.900 -0.212 0.000 1.350 135 G CA 0.586 45.420 45.100 -0.444 0.000 0.836 135 G HN 0.764 nan 8.290 nan 0.000 0.548 136 T N 1.597 116.093 114.554 -0.097 0.000 2.777 136 T HA 0.033 4.386 4.350 0.004 0.000 0.266 136 T C 2.160 176.811 174.700 -0.082 0.000 1.040 136 T CA 1.786 63.841 62.100 -0.075 0.000 1.141 136 T CB -0.228 68.609 68.868 -0.052 0.000 0.868 136 T HN 0.575 nan 8.240 nan 0.000 0.444 137 K N 0.804 121.154 120.400 -0.082 0.000 2.283 137 K HA 0.131 4.454 4.320 0.004 0.000 0.202 137 K C 2.157 178.710 176.600 -0.078 0.000 1.048 137 K CA 0.579 56.824 56.287 -0.071 0.000 0.948 137 K CB -0.180 32.282 32.500 -0.063 0.000 0.742 137 K HN 0.276 nan 8.250 nan 0.000 0.458 138 L N 0.531 121.685 121.223 -0.115 0.000 2.068 138 L HA -0.086 4.257 4.340 0.004 0.000 0.204 138 L C 2.457 179.264 176.870 -0.105 0.000 1.076 138 L CA 0.780 55.548 54.840 -0.120 0.000 0.753 138 L CB -0.366 41.577 42.059 -0.194 0.000 0.910 138 L HN 0.160 nan 8.230 nan 0.000 0.439 139 A N -0.062 122.690 122.820 -0.113 0.000 1.917 139 A HA -0.299 4.023 4.320 0.004 0.000 0.219 139 A C 2.275 179.820 177.584 -0.064 0.000 1.182 139 A CA 2.578 54.561 52.037 -0.090 0.000 0.633 139 A CB -1.210 17.740 19.000 -0.083 0.000 0.819 139 A HN 0.599 nan 8.150 nan 0.000 0.448 140 T N -3.197 111.324 114.554 -0.055 0.000 2.929 140 T HA -0.137 4.216 4.350 0.004 0.000 0.271 140 T C 1.744 176.424 174.700 -0.033 0.000 1.085 140 T CA 1.465 63.541 62.100 -0.039 0.000 1.125 140 T CB -0.198 68.650 68.868 -0.033 0.000 0.874 140 T HN 0.483 nan 8.240 nan 0.000 0.494 141 Q N 0.271 120.048 119.800 -0.039 0.000 2.134 141 Q HA 0.259 4.602 4.340 0.004 0.000 0.195 141 Q C 2.286 178.262 176.000 -0.040 0.000 0.958 141 Q CA 0.771 56.556 55.803 -0.029 0.000 0.840 141 Q CB -0.323 28.399 28.738 -0.026 0.000 0.918 141 Q HN 0.439 nan 8.270 nan 0.000 0.467 142 M N 0.458 120.017 119.600 -0.068 0.000 2.476 142 M HA -0.014 4.468 4.480 0.004 0.000 0.262 142 M C 1.721 177.976 176.300 -0.075 0.000 1.079 142 M CA 0.824 56.064 55.300 -0.101 0.000 1.104 142 M CB -0.559 31.958 32.600 -0.139 0.000 1.409 142 M HN 0.047 nan 8.290 nan 0.000 0.467 143 R N 0.914 121.384 120.500 -0.051 0.000 2.090 143 R HA -0.033 4.310 4.340 0.004 0.000 0.228 143 R C 1.677 177.968 176.300 -0.016 0.000 1.110 143 R CA 0.971 57.051 56.100 -0.033 0.000 0.973 143 R CB -0.264 30.019 30.300 -0.028 0.000 0.869 143 R HN 0.414 nan 8.270 nan 0.000 0.440 144 K N 0.056 120.449 120.400 -0.012 0.000 2.515 144 K HA -0.069 4.254 4.320 0.004 0.000 0.196 144 K C 1.044 177.655 176.600 0.020 0.000 1.038 144 K CA 0.584 56.874 56.287 0.005 0.000 0.967 144 K CB 0.166 32.671 32.500 0.008 0.000 0.780 144 K HN -0.014 nan 8.250 nan 0.000 0.483 145 L N -0.506 120.721 121.223 0.008 0.000 2.840 145 L HA 0.075 4.417 4.340 0.004 0.000 0.249 145 L C 0.113 177.003 176.870 0.033 0.000 1.119 145 L CA 0.526 55.387 54.840 0.035 0.000 0.930 145 L CB 1.148 43.216 42.059 0.015 0.000 1.295 145 L HN 0.021 nan 8.230 nan 0.000 0.534 146 T N -4.837 109.717 114.554 -0.001 0.000 2.982 146 T HA 0.247 4.599 4.350 0.004 0.000 0.321 146 T C 0.700 175.404 174.700 0.005 0.000 1.229 146 T CA 0.016 62.123 62.100 0.011 0.000 1.044 146 T CB 1.379 70.237 68.868 -0.017 0.000 1.184 146 T HN -0.031 nan 8.240 nan 0.000 0.477 147 S N 1.273 116.986 115.700 0.021 0.000 2.481 147 S HA 0.066 4.539 4.470 0.004 0.000 0.231 147 S C 0.702 175.307 174.600 0.009 0.000 0.996 147 S CA 0.238 58.447 58.200 0.015 0.000 0.942 147 S CB -0.347 62.868 63.200 0.024 0.000 0.768 147 S HN 0.786 nan 8.310 nan 0.000 0.520 148 N N 0.175 118.881 118.700 0.009 0.000 2.260 148 N HA 0.594 5.336 4.740 0.004 0.000 0.293 148 N C -2.082 173.421 175.510 -0.012 0.000 1.058 148 N CA -0.619 52.433 53.050 0.003 0.000 0.824 148 N CB 2.088 40.584 38.487 0.015 0.000 1.551 148 N HN 0.287 nan 8.380 nan 0.000 0.475 149 L N 2.502 123.715 121.223 -0.017 0.000 2.543 149 L HA 0.561 4.904 4.340 0.004 0.000 0.265 149 L C -1.434 175.427 176.870 -0.016 0.000 0.945 149 L CA -0.458 54.365 54.840 -0.028 0.000 0.869 149 L CB 1.396 43.419 42.059 -0.058 0.000 1.294 149 L HN 0.454 nan 8.230 nan 0.000 0.405 150 R N 4.484 124.987 120.500 0.004 0.000 2.540 150 R HA 0.648 4.990 4.340 0.004 0.000 0.287 150 R C -1.062 175.242 176.300 0.007 0.000 0.980 150 R CA -0.619 55.491 56.100 0.016 0.000 0.966 150 R CB 1.991 32.316 30.300 0.042 0.000 1.106 150 R HN 0.789 nan 8.270 nan 0.000 0.480 151 I N 0.008 120.580 120.570 0.004 0.000 2.785 151 I HA 0.665 4.838 4.170 0.004 0.000 0.302 151 I C -0.099 176.081 176.117 0.105 0.000 1.069 151 I CA -0.487 60.803 61.300 -0.016 0.000 1.045 151 I CB 2.470 40.371 38.000 -0.164 0.000 1.236 151 I HN 0.686 nan 8.210 nan 0.000 0.429 152 G N 4.041 112.950 108.800 0.183 0.000 2.682 152 G HA2 0.654 4.616 3.960 0.004 0.000 0.290 152 G HA3 0.654 4.616 3.960 0.004 0.000 0.290 152 G C -2.230 172.841 174.900 0.284 0.000 1.425 152 G CA -0.360 44.909 45.100 0.282 0.000 0.807 152 G HN 0.426 nan 8.290 nan 0.000 0.482 153 F N -0.933 118.897 119.950 -0.200 0.000 2.686 153 F HA 0.767 5.297 4.527 0.004 0.000 0.311 153 F C -0.135 175.473 175.800 -0.320 0.000 1.128 153 F CA 0.304 58.148 58.000 -0.260 0.000 0.946 153 F CB 2.435 41.367 39.000 -0.114 0.000 1.336 153 F HN 1.190 nan 8.300 nan 0.000 0.457 154 G N 1.673 110.043 108.800 -0.717 0.000 2.498 154 G HA2 0.685 4.647 3.960 0.004 0.000 0.301 154 G HA3 0.685 4.647 3.960 0.004 0.000 0.301 154 G C -2.500 172.295 174.900 -0.174 0.000 1.577 154 G CA -0.080 44.967 45.100 -0.089 0.000 0.868 154 G HN 1.116 nan 8.290 nan 0.000 0.599 155 A N 0.651 123.526 122.820 0.093 0.000 2.469 155 A HA 1.013 5.335 4.320 0.004 0.000 0.299 155 A C -0.805 177.155 177.584 0.627 0.000 1.098 155 A CA -0.819 51.337 52.037 0.199 0.000 0.737 155 A CB 1.418 20.442 19.000 0.039 0.000 1.312 155 A HN 2.011 nan 8.150 nan 0.000 0.414 156 F N -0.327 119.902 119.950 0.465 0.000 2.611 156 F HA 0.865 5.395 4.527 0.004 0.000 0.324 156 F C -0.034 175.955 175.800 0.315 0.000 1.061 156 F CA -0.793 57.522 58.000 0.524 0.000 0.954 156 F CB 1.434 40.642 39.000 0.347 0.000 1.301 156 F HN 0.550 nan 8.300 nan 0.000 0.482 157 V N -0.694 119.341 119.914 0.202 0.000 5.044 157 V HA 0.406 4.528 4.120 0.004 0.000 0.132 157 V C -1.532 174.620 176.094 0.095 0.000 1.180 157 V CA 0.775 62.980 62.300 -0.158 0.000 1.156 157 V CB 1.091 32.460 31.823 -0.758 0.000 1.523 157 V HN 0.986 nan 8.190 nan 0.000 0.618 158 D N -0.609 119.833 120.400 0.071 0.000 2.926 158 D HA 0.209 4.851 4.640 0.004 0.000 0.272 158 D C -1.535 174.826 176.300 0.103 0.000 1.172 158 D CA -0.516 53.570 54.000 0.144 0.000 0.731 158 D CB 1.393 42.277 40.800 0.140 0.000 1.282 158 D HN 0.240 nan 8.370 nan 0.000 0.430 159 K N 2.134 122.577 120.400 0.073 0.000 2.430 159 K HA 0.120 4.442 4.320 0.004 0.000 0.280 159 K C -1.753 174.937 176.600 0.150 0.000 1.063 159 K CA -0.706 55.619 56.287 0.063 0.000 1.071 159 K CB 0.322 32.815 32.500 -0.013 0.000 0.899 159 K HN 0.116 nan 8.250 nan 0.000 0.473 160 P HA -0.047 nan 4.420 nan 0.000 0.246 160 P C -0.629 176.716 177.300 0.075 0.000 1.675 160 P CA 0.313 63.455 63.100 0.070 0.000 0.908 160 P CB 0.118 31.839 31.700 0.035 0.000 1.890 161 V N 0.166 120.155 119.914 0.126 0.000 3.007 161 V HA 0.217 4.340 4.120 0.004 0.000 0.311 161 V C 1.664 177.777 176.094 0.031 0.000 1.120 161 V CA 0.172 62.517 62.300 0.073 0.000 0.980 161 V CB 2.032 33.894 31.823 0.065 0.000 1.033 161 V HN 0.311 nan 8.190 nan 0.000 0.429 162 S N 4.453 120.135 115.700 -0.030 0.000 2.337 162 S HA -0.297 4.175 4.470 0.004 0.000 0.399 162 S C -0.700 173.807 174.600 -0.156 0.000 1.134 162 S CA 2.527 60.675 58.200 -0.086 0.000 2.090 162 S CB -2.766 60.377 63.200 -0.094 0.000 1.665 162 S HN 0.755 nan 8.310 nan 0.000 0.502 163 P HA -0.029 nan 4.420 nan 0.000 0.215 163 P C 1.300 178.393 177.300 -0.346 0.000 1.157 163 P CA 1.648 64.486 63.100 -0.437 0.000 0.863 163 P CB -0.252 30.997 31.700 -0.751 0.000 0.787 164 Y N -1.820 118.516 120.300 0.060 0.000 2.176 164 Y HA 0.069 4.622 4.550 0.004 0.000 0.291 164 Y C 1.922 177.896 175.900 0.124 0.000 1.122 164 Y CA -0.030 58.139 58.100 0.115 0.000 1.128 164 Y CB -0.722 37.819 38.460 0.135 0.000 1.005 164 Y HN -0.099 nan 8.280 nan 0.000 0.509 165 M N -0.163 119.577 119.600 0.233 0.000 2.226 165 M HA 0.054 4.537 4.480 0.004 0.000 0.324 165 M C -0.782 175.639 176.300 0.201 0.000 1.112 165 M CA -0.218 55.197 55.300 0.193 0.000 1.176 165 M CB 0.442 33.118 32.600 0.127 0.000 1.430 165 M HN 0.248 nan 8.290 nan 0.000 0.462 166 Y N 5.496 125.797 120.300 0.001 0.000 2.525 166 Y HA -0.043 4.510 4.550 0.004 0.000 0.337 166 Y C 1.443 177.320 175.900 -0.038 0.000 1.248 166 Y CA -0.245 57.843 58.100 -0.020 0.000 1.882 166 Y CB -0.800 37.639 38.460 -0.035 0.000 1.811 166 Y HN 0.704 nan 8.280 nan 0.000 0.434 167 I N -0.605 119.919 120.570 -0.076 0.000 3.917 167 I HA -0.567 3.605 4.170 0.004 0.000 0.149 167 I C 1.183 177.264 176.117 -0.059 0.000 0.698 167 I CA 1.902 63.150 61.300 -0.087 0.000 0.967 167 I CB -1.045 36.870 38.000 -0.141 0.000 0.796 167 I HN 0.496 nan 8.210 nan 0.000 0.265 168 S N -0.589 115.066 115.700 -0.074 0.000 4.703 168 S HA 0.151 4.624 4.470 0.004 0.000 0.036 168 S C -1.398 173.160 174.600 -0.069 0.000 0.861 168 S CA -0.025 58.139 58.200 -0.061 0.000 0.893 168 S CB -0.959 62.215 63.200 -0.043 0.000 0.334 168 S HN 0.515 nan 8.310 nan 0.000 0.804 169 P HA 0.131 nan 4.420 nan 0.000 0.202 169 P C -2.197 175.074 177.300 -0.049 0.000 1.189 169 P CA 0.860 63.926 63.100 -0.056 0.000 0.921 169 P CB -0.626 31.053 31.700 -0.035 0.000 0.756 170 P HA 0.096 nan 4.420 nan 0.000 0.286 170 P C 0.420 177.657 177.300 -0.106 0.000 1.261 170 P CA -0.195 62.868 63.100 -0.060 0.000 0.821 170 P CB 1.361 33.042 31.700 -0.032 0.000 1.013 171 E N 2.093 122.257 120.200 -0.060 0.000 2.333 171 E HA -0.127 4.226 4.350 0.004 0.000 0.198 171 E C 1.303 177.857 176.600 -0.077 0.000 1.007 171 E CA 0.618 56.984 56.400 -0.056 0.000 0.845 171 E CB -0.207 29.476 29.700 -0.028 0.000 0.766 171 E HN 0.531 nan 8.360 nan 0.000 0.507 172 A N 0.566 123.332 122.820 -0.090 0.000 2.253 172 A HA -0.026 4.297 4.320 0.004 0.000 0.203 172 A C 1.706 179.160 177.584 -0.217 0.000 1.272 172 A CA 0.387 52.369 52.037 -0.091 0.000 0.847 172 A CB -0.298 18.694 19.000 -0.014 0.000 0.772 172 A HN 0.288 nan 8.150 nan 0.000 0.494 173 L N -1.904 119.170 121.223 -0.248 0.000 2.803 173 L HA 0.112 4.454 4.340 0.004 0.000 0.246 173 L C 1.346 178.152 176.870 -0.106 0.000 1.100 173 L CA 0.079 54.751 54.840 -0.279 0.000 0.919 173 L CB 0.089 41.930 42.059 -0.363 0.000 1.285 173 L HN 0.207 nan 8.230 nan 0.000 0.522 174 E N 0.687 120.847 120.200 -0.067 0.000 2.401 174 E HA -0.131 4.221 4.350 0.004 0.000 0.199 174 E C 0.964 177.562 176.600 -0.004 0.000 1.023 174 E CA 0.800 57.188 56.400 -0.020 0.000 0.859 174 E CB -0.138 29.555 29.700 -0.012 0.000 0.780 174 E HN 0.624 nan 8.360 nan 0.000 0.523 175 N N -0.504 118.187 118.700 -0.015 0.000 2.545 175 N HA 0.075 4.818 4.740 0.004 0.000 0.190 175 N C -1.821 173.696 175.510 0.011 0.000 1.043 175 N CA 0.249 53.303 53.050 0.008 0.000 0.879 175 N CB 0.737 39.230 38.487 0.010 0.000 1.210 175 N HN 0.217 nan 8.380 nan 0.000 0.437 176 P HA 0.330 nan 4.420 nan 0.000 0.327 176 P C -1.283 175.996 177.300 -0.035 0.000 0.978 176 P CA 0.124 63.224 63.100 0.000 0.000 0.656 176 P CB 1.440 33.160 31.700 0.033 0.000 1.512 177 c N -0.982 117.620 118.600 0.002 0.000 3.445 177 c HA 0.507 5.080 4.570 0.004 0.000 0.213 177 c C 1.497 175.677 174.090 0.151 0.000 1.319 177 c CA -0.640 55.687 56.329 -0.004 0.000 1.402 177 c CB -2.018 40.389 42.510 -0.170 0.000 1.819 177 c HN 0.528 nan 8.230 nan 0.000 0.491 178 Y N 0.015 120.286 120.300 -0.048 0.000 2.465 178 Y HA -0.036 4.516 4.550 0.004 0.000 0.289 178 Y C 1.435 177.319 175.900 -0.026 0.000 1.150 178 Y CA 0.778 58.864 58.100 -0.022 0.000 1.293 178 Y CB -1.056 37.408 38.460 0.007 0.000 0.977 178 Y HN 0.406 nan 8.280 nan 0.000 0.556 179 D N 0.287 120.554 120.400 -0.221 0.000 2.104 179 D HA -0.165 4.478 4.640 0.004 0.000 0.194 179 D C 1.742 177.914 176.300 -0.214 0.000 0.994 179 D CA 1.329 55.104 54.000 -0.375 0.000 0.830 179 D CB -0.067 40.632 40.800 -0.169 0.000 0.959 179 D HN 0.293 nan 8.370 nan 0.000 0.452 180 M N -0.078 119.434 119.600 -0.146 0.000 1.981 180 M HA 0.018 4.500 4.480 0.004 0.000 0.168 180 M C 1.180 177.431 176.300 -0.082 0.000 1.029 180 M CA 0.585 55.819 55.300 -0.111 0.000 1.327 180 M CB 0.185 32.719 32.600 -0.110 0.000 0.947 180 M HN -0.337 nan 8.290 nan 0.000 0.663 181 K N -0.634 119.739 120.400 -0.045 0.000 2.399 181 K HA 0.095 4.418 4.320 0.004 0.000 0.196 181 K C 0.204 176.808 176.600 0.006 0.000 1.117 181 K CA 0.094 56.369 56.287 -0.020 0.000 0.965 181 K CB -0.082 32.407 32.500 -0.018 0.000 0.983 181 K HN 0.676 nan 8.250 nan 0.000 0.531 182 T N 1.594 116.152 114.554 0.007 0.000 2.934 182 T HA 0.031 4.384 4.350 0.004 0.000 0.306 182 T C -0.052 174.673 174.700 0.042 0.000 1.042 182 T CA 0.041 62.161 62.100 0.034 0.000 1.145 182 T CB 0.165 69.071 68.868 0.064 0.000 0.982 182 T HN 0.324 nan 8.240 nan 0.000 0.544 183 T N 3.884 118.471 114.554 0.055 0.000 2.767 183 T HA 0.558 4.911 4.350 0.004 0.000 0.284 183 T C 1.038 175.784 174.700 0.075 0.000 0.973 183 T CA -0.838 61.297 62.100 0.058 0.000 0.996 183 T CB 0.297 69.197 68.868 0.052 0.000 0.927 183 T HN 0.930 nan 8.240 nan 0.000 0.456 184 c N 3.236 121.883 118.600 0.079 0.000 2.769 184 c HA 0.868 5.441 4.570 0.004 0.000 0.086 184 c C -0.112 174.032 174.090 0.089 0.000 2.496 184 c CA -0.977 55.417 56.329 0.109 0.000 1.923 184 c CB -0.763 41.841 42.510 0.157 0.000 2.940 184 c HN 0.816 nan 8.230 nan 0.000 0.347 185 L N 1.086 122.368 121.223 0.098 0.000 2.350 185 L HA 0.601 4.943 4.340 0.004 0.000 0.260 185 L C -2.369 174.553 176.870 0.086 0.000 1.015 185 L CA -1.703 53.204 54.840 0.112 0.000 0.821 185 L CB 2.509 44.678 42.059 0.184 0.000 1.370 185 L HN 0.474 nan 8.230 nan 0.000 0.416 186 P HA 0.144 nan 4.420 nan 0.000 0.274 186 P C -0.687 176.651 177.300 0.064 0.000 1.256 186 P CA -0.609 62.531 63.100 0.067 0.000 0.795 186 P CB 0.798 32.546 31.700 0.080 0.000 1.038 187 M N 1.174 120.772 119.600 -0.004 0.000 2.232 187 M HA 0.195 4.677 4.480 0.004 0.000 0.321 187 M C 0.572 176.859 176.300 -0.022 0.000 1.101 187 M CA 0.727 55.954 55.300 -0.121 0.000 1.181 187 M CB -0.437 32.129 32.600 -0.056 0.000 1.432 187 M HN 0.488 nan 8.290 nan 0.000 0.457 188 F N -1.334 118.615 119.950 -0.001 0.000 2.897 188 F HA 0.537 5.067 4.527 0.004 0.000 0.377 188 F C 1.010 176.785 175.800 -0.042 0.000 0.917 188 F CA 0.093 58.034 58.000 -0.098 0.000 1.079 188 F CB -0.453 38.444 39.000 -0.172 0.000 1.068 188 F HN 0.691 nan 8.300 nan 0.000 0.581 189 G N 1.768 110.662 108.800 0.157 0.000 5.356 189 G HA2 -0.331 3.631 3.960 0.004 0.000 0.309 189 G HA3 -0.331 3.631 3.960 0.004 0.000 0.309 189 G C -0.646 174.647 174.900 0.654 0.000 1.451 189 G CA 0.649 45.943 45.100 0.324 0.000 0.978 189 G HN 0.885 nan 8.290 nan 0.000 0.771 190 Y N 2.990 123.591 120.300 0.502 0.000 2.330 190 Y HA 0.595 5.147 4.550 0.004 0.000 0.324 190 Y C -0.661 175.466 175.900 0.378 0.000 1.093 190 Y CA -0.733 57.657 58.100 0.483 0.000 1.103 190 Y CB 0.938 39.655 38.460 0.430 0.000 1.183 190 Y HN 0.746 nan 8.280 nan 0.000 0.433 191 K N 3.845 124.084 120.400 -0.268 0.000 2.324 191 K HA 0.484 4.807 4.320 0.004 0.000 0.253 191 K C -1.618 174.734 176.600 -0.413 0.000 0.932 191 K CA -1.054 55.070 56.287 -0.271 0.000 0.799 191 K CB 2.055 34.507 32.500 -0.081 0.000 1.154 191 K HN 0.629 nan 8.250 nan 0.000 0.425 192 H N 2.214 121.045 119.070 -0.399 0.000 2.597 192 H HA 0.377 4.935 4.556 0.004 0.000 0.303 192 H C -1.609 173.699 175.328 -0.033 0.000 1.057 192 H CA -0.983 54.980 56.048 -0.141 0.000 1.261 192 H CB 1.021 30.763 29.762 -0.034 0.000 1.397 192 H HN 0.453 nan 8.280 nan 0.000 0.461 193 V N 7.829 127.799 119.914 0.092 0.000 2.540 193 V HA 0.393 4.516 4.120 0.004 0.000 0.302 193 V C -0.765 175.333 176.094 0.006 0.000 1.035 193 V CA -0.901 61.368 62.300 -0.051 0.000 0.873 193 V CB 1.266 33.116 31.823 0.045 0.000 0.992 193 V HN 0.954 nan 8.190 nan 0.000 0.428 194 L N 6.562 127.708 121.223 -0.129 0.000 3.092 194 L HA -0.109 4.233 4.340 0.004 0.000 0.617 194 L C 0.499 177.472 176.870 0.171 0.000 1.006 194 L CA 1.220 56.055 54.840 -0.008 0.000 1.302 194 L CB -1.180 40.897 42.059 0.029 0.000 1.573 194 L HN 1.219 nan 8.230 nan 0.000 0.771 195 T N 3.106 117.728 114.554 0.112 0.000 3.568 195 T HA 0.315 4.667 4.350 0.004 0.000 0.406 195 T C 0.904 175.770 174.700 0.277 0.000 1.191 195 T CA -0.475 61.840 62.100 0.359 0.000 1.041 195 T CB 0.445 69.431 68.868 0.198 0.000 1.593 195 T HN 0.540 nan 8.240 nan 0.000 0.529 196 L N 0.980 122.293 121.223 0.151 0.000 2.261 196 L HA 0.490 4.832 4.340 0.004 0.000 0.289 196 L C 0.537 177.445 176.870 0.064 0.000 1.059 196 L CA -0.311 54.579 54.840 0.083 0.000 0.816 196 L CB 1.017 43.056 42.059 -0.035 0.000 1.191 196 L HN 0.825 nan 8.230 nan 0.000 0.431 197 T N 0.072 114.668 114.554 0.070 0.000 2.831 197 T HA 0.242 4.594 4.350 0.004 0.000 0.287 197 T C 0.437 175.155 174.700 0.029 0.000 1.070 197 T CA -0.520 61.608 62.100 0.045 0.000 1.010 197 T CB 1.526 70.420 68.868 0.044 0.000 1.264 197 T HN 0.561 nan 8.240 nan 0.000 0.532 198 D N 0.497 120.908 120.400 0.018 0.000 2.144 198 D HA -0.006 4.637 4.640 0.004 0.000 0.207 198 D C 0.192 176.491 176.300 -0.002 0.000 0.970 198 D CA 0.843 54.845 54.000 0.004 0.000 0.853 198 D CB 0.040 40.841 40.800 0.003 0.000 1.007 198 D HN 0.423 nan 8.370 nan 0.000 0.469 199 Q N 1.430 121.233 119.800 0.004 0.000 2.348 199 Q HA -0.002 4.340 4.340 0.004 0.000 0.280 199 Q C 1.176 177.182 176.000 0.009 0.000 1.239 199 Q CA -0.030 55.774 55.803 0.001 0.000 0.967 199 Q CB 0.257 28.996 28.738 0.002 0.000 1.307 199 Q HN 0.144 nan 8.270 nan 0.000 0.441 200 V N -0.134 119.772 119.914 -0.014 0.000 3.383 200 V HA -0.145 3.978 4.120 0.004 0.000 0.272 200 V C 1.246 177.349 176.094 0.014 0.000 1.181 200 V CA 1.571 63.853 62.300 -0.030 0.000 1.171 200 V CB -1.084 30.690 31.823 -0.082 0.000 0.800 200 V HN 0.809 nan 8.190 nan 0.000 0.515 201 T N -3.354 111.207 114.554 0.013 0.000 3.033 201 T HA 0.099 4.451 4.350 0.004 0.000 0.248 201 T C 2.016 176.719 174.700 0.006 0.000 1.040 201 T CA 0.087 62.188 62.100 0.002 0.000 1.133 201 T CB -0.225 68.632 68.868 -0.018 0.000 0.895 201 T HN 0.308 nan 8.240 nan 0.000 0.465 202 R N 0.400 120.909 120.500 0.015 0.000 2.127 202 R HA 0.063 4.405 4.340 0.004 0.000 0.238 202 R C 1.990 178.284 176.300 -0.011 0.000 1.134 202 R CA 0.944 57.041 56.100 -0.004 0.000 0.975 202 R CB -1.045 29.261 30.300 0.009 0.000 0.865 202 R HN 0.526 nan 8.270 nan 0.000 0.447 203 F N 2.141 122.017 119.950 -0.122 0.000 2.134 203 F HA -0.200 4.329 4.527 0.004 0.000 0.299 203 F C 1.599 177.254 175.800 -0.241 0.000 1.097 203 F CA 1.635 59.529 58.000 -0.175 0.000 1.264 203 F CB -0.216 38.694 39.000 -0.150 0.000 1.001 203 F HN 0.027 nan 8.300 nan 0.000 0.479 204 N N 0.326 119.006 118.700 -0.033 0.000 2.244 204 N HA -0.155 4.587 4.740 0.004 0.000 0.183 204 N C 1.700 177.085 175.510 -0.208 0.000 1.016 204 N CA 1.246 54.211 53.050 -0.142 0.000 0.866 204 N CB -0.428 38.023 38.487 -0.060 0.000 0.980 204 N HN 0.346 nan 8.380 nan 0.000 0.430 205 E N 1.046 121.147 120.200 -0.165 0.000 2.072 205 E HA -0.116 4.236 4.350 0.004 0.000 0.191 205 E C 1.379 177.855 176.600 -0.205 0.000 0.985 205 E CA 1.175 57.484 56.400 -0.152 0.000 0.801 205 E CB 0.000 29.637 29.700 -0.105 0.000 0.750 205 E HN 0.235 nan 8.360 nan 0.000 0.452 206 E N -0.118 119.913 120.200 -0.281 0.000 2.046 206 E HA -0.057 4.296 4.350 0.004 0.000 0.190 206 E C 2.159 178.485 176.600 -0.457 0.000 0.982 206 E CA 0.933 57.133 56.400 -0.332 0.000 0.800 206 E CB -0.395 29.092 29.700 -0.355 0.000 0.756 206 E HN 0.175 nan 8.360 nan 0.000 0.449 207 V N 1.588 121.085 119.914 -0.695 0.000 3.186 207 V HA -0.182 3.941 4.120 0.004 0.000 0.270 207 V C 2.126 177.989 176.094 -0.385 0.000 1.149 207 V CA 1.343 63.187 62.300 -0.760 0.000 1.160 207 V CB -0.449 30.757 31.823 -1.028 0.000 0.758 207 V HN 0.084 nan 8.190 nan 0.000 0.516 208 K N 0.562 120.793 120.400 -0.282 0.000 2.244 208 K HA 0.083 4.406 4.320 0.004 0.000 0.200 208 K C 1.913 178.443 176.600 -0.116 0.000 1.052 208 K CA 0.849 57.039 56.287 -0.163 0.000 0.980 208 K CB 0.003 32.418 32.500 -0.141 0.000 0.838 208 K HN 0.292 nan 8.250 nan 0.000 0.481 209 K N 0.587 120.903 120.400 -0.139 0.000 2.504 209 K HA 0.014 4.337 4.320 0.004 0.000 0.195 209 K C -0.037 176.516 176.600 -0.079 0.000 1.036 209 K CA 0.351 56.579 56.287 -0.097 0.000 0.984 209 K CB 0.191 32.627 32.500 -0.106 0.000 0.788 209 K HN 0.091 nan 8.250 nan 0.000 0.488 210 Q N 0.945 120.684 119.800 -0.102 0.000 2.286 210 Q HA 0.160 4.503 4.340 0.004 0.000 0.257 210 Q C -0.472 175.532 176.000 0.007 0.000 0.941 210 Q CA 0.116 55.894 55.803 -0.041 0.000 0.912 210 Q CB 1.842 30.558 28.738 -0.037 0.000 1.192 210 Q HN -0.064 nan 8.270 nan 0.000 0.410 211 S N 1.441 117.167 115.700 0.043 0.000 2.536 211 S HA 0.553 5.025 4.470 0.004 0.000 0.298 211 S C -0.615 174.051 174.600 0.110 0.000 1.083 211 S CA -0.670 57.568 58.200 0.063 0.000 0.995 211 S CB 1.654 64.891 63.200 0.062 0.000 1.058 211 S HN 0.415 nan 8.310 nan 0.000 0.488 212 V N 2.699 122.666 119.914 0.088 0.000 3.214 212 V HA 0.662 4.784 4.120 0.004 0.000 0.306 212 V C 0.565 176.754 176.094 0.157 0.000 1.078 212 V CA 0.322 62.684 62.300 0.105 0.000 1.077 212 V CB 1.783 33.602 31.823 -0.007 0.000 1.121 212 V HN 1.003 nan 8.190 nan 0.000 0.468 213 S N 2.813 118.597 115.700 0.139 0.000 2.855 213 S HA 0.706 5.179 4.470 0.004 0.000 0.308 213 S C -0.728 173.908 174.600 0.060 0.000 1.077 213 S CA -0.790 57.461 58.200 0.086 0.000 0.896 213 S CB 1.356 64.536 63.200 -0.034 0.000 1.339 213 S HN 0.807 nan 8.310 nan 0.000 0.602 214 R N 1.460 121.930 120.500 -0.049 0.000 2.515 214 R HA 0.314 4.656 4.340 0.004 0.000 0.278 214 R C -1.827 174.376 176.300 -0.162 0.000 1.107 214 R CA -0.284 55.750 56.100 -0.111 0.000 0.945 214 R CB 0.923 31.090 30.300 -0.221 0.000 1.219 214 R HN 0.994 nan 8.270 nan 0.000 0.434 215 N N 1.461 120.105 118.700 -0.094 0.000 2.335 215 N HA 0.338 5.081 4.740 0.004 0.000 0.304 215 N C 0.395 175.969 175.510 0.106 0.000 1.135 215 N CA -0.952 52.106 53.050 0.013 0.000 0.817 215 N CB 2.663 41.181 38.487 0.053 0.000 1.294 215 N HN 0.459 nan 8.380 nan 0.000 0.497 216 R N 0.380 121.063 120.500 0.305 0.000 2.052 216 R HA -0.031 4.311 4.340 0.004 0.000 0.226 216 R C -0.188 176.248 176.300 0.228 0.000 1.145 216 R CA 0.804 57.147 56.100 0.405 0.000 0.952 216 R CB -0.248 30.262 30.300 0.351 0.000 0.847 216 R HN 0.702 nan 8.270 nan 0.000 0.431 217 D N -0.411 120.129 120.400 0.232 0.000 2.399 217 D HA 0.024 4.667 4.640 0.004 0.000 0.241 217 D C 0.655 177.036 176.300 0.136 0.000 1.133 217 D CA 0.530 54.663 54.000 0.221 0.000 0.890 217 D CB 1.651 42.701 40.800 0.417 0.000 1.201 217 D HN 0.341 nan 8.370 nan 0.000 0.432 218 A N 4.711 127.580 122.820 0.081 0.000 1.841 218 A HA -0.044 4.278 4.320 0.004 0.000 0.216 218 A C -1.413 176.143 177.584 -0.046 0.000 1.199 218 A CA 0.885 52.933 52.037 0.019 0.000 0.621 218 A CB -1.451 17.551 19.000 0.003 0.000 0.835 218 A HN 0.514 nan 8.150 nan 0.000 0.445 219 P HA 0.398 nan 4.420 nan 0.000 0.276 219 P C -0.445 176.629 177.300 -0.377 0.000 1.230 219 P CA -0.022 62.843 63.100 -0.393 0.000 0.776 219 P CB 0.967 32.181 31.700 -0.810 0.000 0.888 220 E N 0.600 120.709 120.200 -0.151 0.000 2.280 220 E HA 0.535 4.888 4.350 0.004 0.000 0.261 220 E C 0.807 177.456 176.600 0.082 0.000 1.088 220 E CA -0.458 55.981 56.400 0.064 0.000 0.915 220 E CB 0.447 30.297 29.700 0.249 0.000 1.141 220 E HN 0.439 nan 8.360 nan 0.000 0.433 221 G N -0.052 108.914 108.800 0.277 0.000 4.464 221 G HA2 0.317 4.280 3.960 0.004 0.000 0.297 221 G HA3 0.317 4.280 3.960 0.004 0.000 0.297 221 G C 0.610 175.723 174.900 0.354 0.000 1.342 221 G CA -0.156 45.163 45.100 0.365 0.000 1.335 221 G HN 0.547 nan 8.290 nan 0.000 0.609 222 G N 0.097 108.987 108.800 0.150 0.000 2.813 222 G HA2 0.005 3.968 3.960 0.004 0.000 0.209 222 G HA3 0.005 3.968 3.960 0.004 0.000 0.209 222 G C 1.135 176.044 174.900 0.014 0.000 1.150 222 G CA 0.111 44.945 45.100 -0.444 0.000 0.785 222 G HN 0.397 nan 8.290 nan 0.000 0.535 223 F N 1.431 121.353 119.950 -0.047 0.000 2.325 223 F HA 0.072 4.601 4.527 0.005 0.000 0.299 223 F C 2.082 177.864 175.800 -0.030 0.000 1.090 223 F CA 0.022 57.977 58.000 -0.075 0.000 1.392 223 F CB -0.182 38.806 39.000 -0.021 0.000 1.053 223 F HN 0.101 nan 8.300 nan 0.000 0.521 224 D N -0.098 120.469 120.400 0.278 0.000 2.144 224 D HA -0.108 4.534 4.640 0.004 0.000 0.199 224 D C 2.353 178.608 176.300 -0.076 0.000 0.984 224 D CA 1.276 55.375 54.000 0.165 0.000 0.834 224 D CB -0.228 40.794 40.800 0.370 0.000 0.955 224 D HN 0.190 nan 8.370 nan 0.000 0.465 225 A N 0.715 123.465 122.820 -0.116 0.000 1.873 225 A HA -0.106 4.217 4.320 0.004 0.000 0.215 225 A C 2.387 179.725 177.584 -0.411 0.000 1.186 225 A CA 0.711 52.438 52.037 -0.517 0.000 0.616 225 A CB -0.727 18.015 19.000 -0.429 0.000 0.823 225 A HN 0.200 nan 8.150 nan 0.000 0.442 226 I N -1.215 119.236 120.570 -0.198 0.000 2.315 226 I HA -0.318 3.854 4.170 0.004 0.000 0.251 226 I C 2.633 178.634 176.117 -0.192 0.000 1.125 226 I CA 1.997 63.199 61.300 -0.163 0.000 1.392 226 I CB -0.225 37.619 38.000 -0.261 0.000 1.065 226 I HN 0.463 nan 8.210 nan 0.000 0.424 227 M N 0.432 119.909 119.600 -0.205 0.000 2.102 227 M HA -0.162 4.320 4.480 0.004 0.000 0.259 227 M C 2.237 178.420 176.300 -0.196 0.000 1.083 227 M CA 1.807 56.996 55.300 -0.185 0.000 1.141 227 M CB -0.533 31.977 32.600 -0.150 0.000 1.318 227 M HN -0.017 nan 8.290 nan 0.000 0.421 228 Q N 0.420 120.057 119.800 -0.273 0.000 2.152 228 Q HA -0.062 4.280 4.340 0.004 0.000 0.206 228 Q C 1.531 177.461 176.000 -0.117 0.000 0.985 228 Q CA 1.741 57.421 55.803 -0.204 0.000 0.863 228 Q CB -1.203 27.427 28.738 -0.180 0.000 0.904 228 Q HN 0.665 nan 8.270 nan 0.000 0.422 229 A N -0.005 122.692 122.820 -0.205 0.000 2.416 229 A HA 0.170 4.492 4.320 0.004 0.000 0.252 229 A C 0.908 178.496 177.584 0.007 0.000 1.353 229 A CA 0.578 52.528 52.037 -0.145 0.000 0.996 229 A CB -0.047 18.865 19.000 -0.147 0.000 0.961 229 A HN 0.269 nan 8.150 nan 0.000 0.523 230 T N -2.258 112.284 114.554 -0.020 0.000 3.417 230 T HA 0.018 4.371 4.350 0.004 0.000 0.279 230 T C 1.386 176.037 174.700 -0.082 0.000 0.918 230 T CA 0.871 62.933 62.100 -0.063 0.000 1.005 230 T CB -0.210 68.570 68.868 -0.147 0.000 1.212 230 T HN 0.596 nan 8.240 nan 0.000 0.510 231 V N -0.678 119.191 119.914 -0.076 0.000 3.623 231 V HA 0.315 4.438 4.120 0.004 0.000 0.271 231 V C 0.653 176.722 176.094 -0.042 0.000 1.248 231 V CA -0.181 62.077 62.300 -0.070 0.000 1.156 231 V CB -0.946 30.828 31.823 -0.082 0.000 0.870 231 V HN 0.472 nan 8.190 nan 0.000 0.453 232 c N 2.417 121.009 118.600 -0.014 0.000 2.627 232 c HA 0.423 4.995 4.570 0.004 0.000 0.369 232 c C 1.508 175.619 174.090 0.035 0.000 1.246 232 c CA -0.798 55.532 56.329 0.002 0.000 1.663 232 c CB -1.290 41.224 42.510 0.007 0.000 1.778 232 c HN 0.553 nan 8.230 nan 0.000 0.516 233 D N 1.149 121.590 120.400 0.067 0.000 2.087 233 D HA -0.207 4.435 4.640 0.004 0.000 0.192 233 D C 1.929 178.272 176.300 0.072 0.000 0.993 233 D CA 1.432 55.511 54.000 0.132 0.000 0.828 233 D CB -0.005 40.847 40.800 0.087 0.000 0.968 233 D HN 0.704 nan 8.370 nan 0.000 0.448 234 E N 0.905 121.133 120.200 0.047 0.000 2.058 234 E HA -0.242 4.111 4.350 0.004 0.000 0.194 234 E C 2.004 178.626 176.600 0.037 0.000 0.997 234 E CA 1.244 57.668 56.400 0.039 0.000 0.801 234 E CB 0.114 29.836 29.700 0.035 0.000 0.746 234 E HN -0.067 nan 8.360 nan 0.000 0.450 235 K N 0.724 121.151 120.400 0.046 0.000 1.991 235 K HA -0.125 4.198 4.320 0.004 0.000 0.212 235 K C 2.049 178.719 176.600 0.115 0.000 1.049 235 K CA 1.712 58.060 56.287 0.102 0.000 0.932 235 K CB -0.354 32.232 32.500 0.143 0.000 0.717 235 K HN 0.192 nan 8.250 nan 0.000 0.441 236 I N -0.835 119.679 120.570 -0.093 0.000 2.286 236 I HA -0.116 4.057 4.170 0.004 0.000 0.248 236 I C 1.057 177.019 176.117 -0.258 0.000 1.115 236 I CA 1.162 62.253 61.300 -0.347 0.000 1.392 236 I CB -0.362 37.064 38.000 -0.956 0.000 1.065 236 I HN 0.563 nan 8.210 nan 0.000 0.418 237 G N 0.559 109.253 108.800 -0.177 0.000 2.270 237 G HA2 -0.227 3.736 3.960 0.004 0.000 0.224 237 G HA3 -0.227 3.736 3.960 0.004 0.000 0.224 237 G C -0.476 174.386 174.900 -0.063 0.000 1.079 237 G CA -0.679 44.376 45.100 -0.074 0.000 0.807 237 G HN 0.331 nan 8.290 nan 0.000 0.492 238 W N 0.876 122.129 121.300 -0.078 0.000 2.266 238 W HA 0.582 5.244 4.660 0.003 0.000 0.317 238 W C 1.294 177.801 176.519 -0.020 0.000 1.310 238 W CA -0.871 56.395 57.345 -0.131 0.000 1.207 238 W CB 0.648 29.893 29.460 -0.358 0.000 1.199 238 W HN 0.472 nan 8.180 nan 0.000 0.544 239 R N 2.880 123.594 120.500 0.357 0.000 2.532 239 R HA 0.409 4.751 4.340 0.004 0.000 0.295 239 R C 0.653 177.135 176.300 0.304 0.000 0.968 239 R CA -0.855 55.401 56.100 0.259 0.000 0.916 239 R CB 1.168 31.568 30.300 0.167 0.000 1.124 239 R HN 0.533 nan 8.270 nan 0.000 0.463 240 N N 1.536 120.349 118.700 0.188 0.000 2.043 240 N HA -0.203 4.540 4.740 0.004 0.000 0.195 240 N C -0.344 175.217 175.510 0.086 0.000 1.052 240 N CA 1.666 54.802 53.050 0.143 0.000 0.891 240 N CB -0.182 38.365 38.487 0.101 0.000 1.078 240 N HN 0.664 nan 8.380 nan 0.000 0.532 241 D N 1.573 122.018 120.400 0.074 0.000 2.551 241 D HA 0.375 5.018 4.640 0.004 0.000 0.223 241 D C -0.742 175.489 176.300 -0.114 0.000 1.144 241 D CA 0.242 54.296 54.000 0.091 0.000 1.025 241 D CB 0.294 41.203 40.800 0.181 0.000 1.085 241 D HN 0.288 nan 8.370 nan 0.000 0.506 242 A N 1.111 123.688 122.820 -0.405 0.000 2.532 242 A HA 0.287 4.609 4.320 0.004 0.000 0.296 242 A C -0.258 176.889 177.584 -0.728 0.000 1.058 242 A CA -0.666 51.011 52.037 -0.601 0.000 0.729 242 A CB 1.704 20.615 19.000 -0.147 0.000 1.285 242 A HN 0.152 nan 8.150 nan 0.000 0.396 243 S N 1.209 116.495 115.700 -0.690 0.000 2.498 243 S HA 0.267 4.739 4.470 0.004 0.000 0.281 243 S C -0.014 174.564 174.600 -0.037 0.000 1.265 243 S CA 0.186 58.222 58.200 -0.273 0.000 1.071 243 S CB -0.446 62.805 63.200 0.085 0.000 0.894 243 S HN 0.632 nan 8.310 nan 0.000 0.491 244 H N 3.474 122.562 119.070 0.031 0.000 2.502 244 H HA 0.535 5.093 4.556 0.004 0.000 0.327 244 H C -0.784 174.581 175.328 0.062 0.000 1.099 244 H CA -0.875 55.176 56.048 0.006 0.000 1.323 244 H CB 0.797 30.326 29.762 -0.388 0.000 1.450 244 H HN 0.304 nan 8.280 nan 0.000 0.502 245 L N 3.474 124.938 121.223 0.402 0.000 2.470 245 L HA 0.204 4.546 4.340 0.004 0.000 0.268 245 L C -1.335 175.826 176.870 0.486 0.000 0.964 245 L CA -0.346 54.694 54.840 0.334 0.000 0.839 245 L CB 1.942 44.179 42.059 0.295 0.000 1.276 245 L HN 0.435 nan 8.230 nan 0.000 0.403 246 L N 4.730 126.150 121.223 0.328 0.000 2.301 246 L HA 0.583 4.926 4.340 0.004 0.000 0.278 246 L C -0.753 176.276 176.870 0.265 0.000 1.022 246 L CA -0.338 54.726 54.840 0.372 0.000 0.854 246 L CB 1.442 43.665 42.059 0.273 0.000 1.226 246 L HN 0.337 nan 8.230 nan 0.000 0.429 247 V N 5.568 125.630 119.914 0.246 0.000 2.372 247 V HA 0.165 4.288 4.120 0.004 0.000 0.261 247 V C -0.097 176.057 176.094 0.101 0.000 1.055 247 V CA -0.222 62.163 62.300 0.141 0.000 0.930 247 V CB 0.152 32.010 31.823 0.059 0.000 1.031 247 V HN 0.607 nan 8.190 nan 0.000 0.479 248 F N 5.886 125.878 119.950 0.070 0.000 2.303 248 F HA 0.480 5.009 4.527 0.004 0.000 0.368 248 F C 0.859 176.684 175.800 0.042 0.000 1.105 248 F CA -0.476 57.581 58.000 0.096 0.000 1.153 248 F CB 0.707 39.860 39.000 0.255 0.000 1.362 248 F HN 0.575 nan 8.300 nan 0.000 0.511 249 T N 2.108 116.459 114.554 -0.339 0.000 2.806 249 T HA 0.599 4.952 4.350 0.004 0.000 0.290 249 T C -0.173 174.288 174.700 -0.400 0.000 0.966 249 T CA -0.463 61.464 62.100 -0.288 0.000 1.060 249 T CB 1.587 70.328 68.868 -0.212 0.000 0.927 249 T HN 0.630 nan 8.240 nan 0.000 0.485 250 T N 1.155 115.525 114.554 -0.308 0.000 2.942 250 T HA 0.390 4.743 4.350 0.004 0.000 0.327 250 T C -0.895 173.726 174.700 -0.131 0.000 1.360 250 T CA -0.546 61.413 62.100 -0.235 0.000 1.055 250 T CB 1.643 70.360 68.868 -0.252 0.000 1.261 250 T HN 0.808 nan 8.240 nan 0.000 0.485 251 D N 1.327 121.693 120.400 -0.058 0.000 2.469 251 D HA 0.473 5.115 4.640 0.004 0.000 0.215 251 D C 0.331 176.653 176.300 0.036 0.000 1.154 251 D CA -0.189 53.805 54.000 -0.010 0.000 0.832 251 D CB 0.574 41.367 40.800 -0.011 0.000 1.008 251 D HN 0.627 nan 8.370 nan 0.000 0.506 252 A N 0.082 122.945 122.820 0.072 0.000 2.564 252 A HA 0.533 4.855 4.320 0.004 0.000 0.288 252 A C -0.187 177.503 177.584 0.178 0.000 1.164 252 A CA -0.844 51.250 52.037 0.095 0.000 0.712 252 A CB 1.607 20.635 19.000 0.046 0.000 1.303 252 A HN -0.062 nan 8.150 nan 0.000 0.418 253 K N -0.527 119.916 120.400 0.072 0.000 2.170 253 K HA 0.391 4.714 4.320 0.004 0.000 0.241 253 K C -0.053 176.522 176.600 -0.041 0.000 1.071 253 K CA 0.605 56.883 56.287 -0.016 0.000 0.822 253 K CB 0.184 32.615 32.500 -0.116 0.000 1.097 253 K HN 0.673 nan 8.250 nan 0.000 0.522 254 T N -0.409 114.013 114.554 -0.221 0.000 2.883 254 T HA 0.198 4.551 4.350 0.004 0.000 0.301 254 T C -1.535 172.820 174.700 -0.575 0.000 1.158 254 T CA -0.820 61.058 62.100 -0.371 0.000 1.007 254 T CB 0.772 69.362 68.868 -0.465 0.000 1.186 254 T HN 0.388 nan 8.240 nan 0.000 0.499 255 H N 2.992 121.720 119.070 -0.569 0.000 2.502 255 H HA 0.490 5.049 4.556 0.004 0.000 0.327 255 H C 0.550 175.352 175.328 -0.876 0.000 1.099 255 H CA -0.298 55.289 56.048 -0.767 0.000 1.323 255 H CB 0.850 29.869 29.762 -1.239 0.000 1.450 255 H HN 0.656 nan 8.280 nan 0.000 0.502 256 I N -0.146 120.165 120.570 -0.431 0.000 3.501 256 I HA 0.698 4.870 4.170 0.004 0.000 0.297 256 I C 0.164 176.239 176.117 -0.070 0.000 1.199 256 I CA -1.258 59.909 61.300 -0.222 0.000 0.987 256 I CB 1.040 38.965 38.000 -0.125 0.000 1.365 256 I HN 0.447 nan 8.210 nan 0.000 0.574 257 A N 1.706 124.586 122.820 0.099 0.000 2.371 257 A HA 0.560 4.882 4.320 0.004 0.000 0.257 257 A C 0.554 178.208 177.584 0.117 0.000 1.089 257 A CA -0.212 51.932 52.037 0.179 0.000 0.794 257 A CB 0.103 19.190 19.000 0.144 0.000 1.029 257 A HN 1.073 nan 8.150 nan 0.000 0.488 258 L N -0.256 121.058 121.223 0.151 0.000 3.558 258 L HA -0.235 4.107 4.340 0.004 0.000 0.422 258 L C 0.859 177.794 176.870 0.108 0.000 0.740 258 L CA 0.930 55.833 54.840 0.106 0.000 2.578 258 L CB -1.414 40.685 42.059 0.067 0.000 1.116 258 L HN 0.693 nan 8.230 nan 0.000 0.626 259 D N 0.797 121.263 120.400 0.111 0.000 2.219 259 D HA -0.040 4.603 4.640 0.004 0.000 0.205 259 D C 1.932 178.339 176.300 0.179 0.000 0.970 259 D CA 1.508 55.556 54.000 0.079 0.000 0.851 259 D CB -0.145 40.603 40.800 -0.086 0.000 0.943 259 D HN 0.579 nan 8.370 nan 0.000 0.488 260 G N 0.133 109.104 108.800 0.284 0.000 2.776 260 G HA2 -0.214 3.748 3.960 0.004 0.000 0.209 260 G HA3 -0.214 3.748 3.960 0.004 0.000 0.209 260 G C 1.568 176.553 174.900 0.142 0.000 1.145 260 G CA -0.154 45.110 45.100 0.272 0.000 0.791 260 G HN 0.147 nan 8.290 nan 0.000 0.530 261 R N -0.011 120.550 120.500 0.102 0.000 2.081 261 R HA 0.019 4.361 4.340 0.004 0.000 0.235 261 R C 2.387 178.706 176.300 0.032 0.000 1.131 261 R CA 0.726 56.859 56.100 0.055 0.000 0.960 261 R CB -0.299 30.027 30.300 0.043 0.000 0.856 261 R HN 0.387 nan 8.270 nan 0.000 0.436 262 L N -0.039 121.203 121.223 0.031 0.000 1.970 262 L HA -0.150 4.193 4.340 0.004 0.000 0.212 262 L C 2.489 179.327 176.870 -0.054 0.000 1.071 262 L CA 1.699 56.528 54.840 -0.019 0.000 0.751 262 L CB -1.017 41.018 42.059 -0.040 0.000 0.889 262 L HN 0.197 nan 8.230 nan 0.000 0.432 263 A N -0.178 122.612 122.820 -0.050 0.000 2.259 263 A HA 0.114 4.436 4.320 0.004 0.000 0.212 263 A C 1.728 179.299 177.584 -0.021 0.000 1.178 263 A CA 1.057 53.050 52.037 -0.075 0.000 0.734 263 A CB -0.883 18.138 19.000 0.034 0.000 0.774 263 A HN 0.735 nan 8.150 nan 0.000 0.481 264 G N -1.376 107.419 108.800 -0.007 0.000 2.132 264 G HA2 -0.210 3.753 3.960 0.004 0.000 0.234 264 G HA3 -0.210 3.753 3.960 0.004 0.000 0.234 264 G C -0.013 174.887 174.900 0.001 0.000 0.989 264 G CA 0.163 45.259 45.100 -0.006 0.000 0.676 264 G HN 0.580 nan 8.290 nan 0.000 0.522 265 I N 1.287 121.867 120.570 0.016 0.000 2.307 265 I HA 0.383 4.556 4.170 0.004 0.000 0.289 265 I C 1.414 177.539 176.117 0.013 0.000 1.021 265 I CA -0.728 60.575 61.300 0.004 0.000 1.224 265 I CB 1.526 39.521 38.000 -0.009 0.000 1.376 265 I HN 0.069 nan 8.210 nan 0.000 0.470 266 V N 1.531 121.448 119.914 0.005 0.000 3.528 266 V HA 0.177 4.300 4.120 0.004 0.000 0.294 266 V C 0.596 176.696 176.094 0.009 0.000 1.404 266 V CA -0.209 62.098 62.300 0.012 0.000 1.065 266 V CB -0.254 31.575 31.823 0.010 0.000 0.904 266 V HN 0.814 nan 8.190 nan 0.000 0.435 267 Q N 3.388 123.186 119.800 -0.002 0.000 2.314 267 Q HA 0.371 4.714 4.340 0.004 0.000 0.257 267 Q C -2.409 173.592 176.000 0.002 0.000 0.975 267 Q CA -2.076 53.726 55.803 -0.003 0.000 0.933 267 Q CB 1.761 30.489 28.738 -0.016 0.000 1.195 267 Q HN 0.379 nan 8.270 nan 0.000 0.426 268 P HA -0.007 nan 4.420 nan 0.000 0.274 268 P C -0.850 176.469 177.300 0.032 0.000 1.246 268 P CA -0.159 62.958 63.100 0.029 0.000 0.795 268 P CB 0.699 32.418 31.700 0.032 0.000 1.006 269 N N 0.327 119.055 118.700 0.047 0.000 2.492 269 N HA -0.050 4.693 4.740 0.004 0.000 0.262 269 N C 0.841 176.391 175.510 0.067 0.000 1.202 269 N CA -0.201 52.887 53.050 0.064 0.000 0.926 269 N CB 0.389 38.919 38.487 0.073 0.000 1.078 269 N HN 0.361 nan 8.380 nan 0.000 0.454 270 D N 1.766 122.228 120.400 0.103 0.000 2.366 270 D HA 0.128 4.771 4.640 0.004 0.000 0.205 270 D C 1.175 177.525 176.300 0.082 0.000 1.022 270 D CA 0.528 54.590 54.000 0.104 0.000 0.868 270 D CB -0.054 40.841 40.800 0.158 0.000 0.953 270 D HN 0.716 nan 8.370 nan 0.000 0.514 271 G N -0.276 108.575 108.800 0.084 0.000 2.159 271 G HA2 -0.267 3.696 3.960 0.004 0.000 0.256 271 G HA3 -0.267 3.696 3.960 0.004 0.000 0.256 271 G C 0.193 175.094 174.900 0.001 0.000 0.977 271 G CA 0.178 45.293 45.100 0.024 0.000 0.652 271 G HN 0.352 nan 8.290 nan 0.000 0.531 272 Q N -0.661 119.153 119.800 0.024 0.000 2.185 272 Q HA 0.526 4.869 4.340 0.004 0.000 0.225 272 Q C 0.664 176.509 176.000 -0.259 0.000 0.983 272 Q CA -0.441 55.287 55.803 -0.125 0.000 0.950 272 Q CB 1.151 29.780 28.738 -0.182 0.000 1.176 272 Q HN 0.475 nan 8.270 nan 0.000 0.510 273 c N 1.463 119.877 118.600 -0.309 0.000 2.435 273 c HA 0.255 4.828 4.570 0.004 0.000 0.375 273 c C 0.865 174.701 174.090 -0.425 0.000 1.281 273 c CA -0.105 56.080 56.329 -0.241 0.000 1.963 273 c CB -0.824 41.618 42.510 -0.113 0.000 2.490 273 c HN 0.690 nan 8.230 nan 0.000 0.557 274 H N 3.388 122.514 119.070 0.093 0.000 3.058 274 H HA 0.137 4.696 4.556 0.005 0.000 0.266 274 H C 0.744 176.221 175.328 0.248 0.000 1.135 274 H CA 0.418 56.590 56.048 0.205 0.000 1.174 274 H CB 0.194 30.182 29.762 0.377 0.000 1.581 274 H HN 0.663 nan 8.280 nan 0.000 0.553 275 V N 0.219 120.299 119.914 0.278 0.000 2.843 275 V HA 0.600 4.723 4.120 0.004 0.000 0.305 275 V C 0.797 176.994 176.094 0.171 0.000 1.065 275 V CA 0.000 62.451 62.300 0.252 0.000 1.116 275 V CB 1.164 33.111 31.823 0.207 0.000 0.968 275 V HN 0.220 nan 8.190 nan 0.000 0.487 276 G N 1.998 110.886 108.800 0.147 0.000 2.938 276 G HA2 0.465 4.428 3.960 0.004 0.000 0.258 276 G HA3 0.465 4.428 3.960 0.004 0.000 0.258 276 G C 0.866 175.799 174.900 0.056 0.000 1.356 276 G CA -0.056 45.102 45.100 0.097 0.000 1.052 276 G HN 1.399 nan 8.290 nan 0.000 0.550 277 S N -0.195 115.525 115.700 0.033 0.000 2.419 277 S HA -0.178 4.295 4.470 0.004 0.000 0.235 277 S C 1.423 176.006 174.600 -0.028 0.000 1.019 277 S CA 2.051 60.254 58.200 0.005 0.000 0.982 277 S CB -0.416 62.785 63.200 0.003 0.000 0.789 277 S HN 0.677 nan 8.310 nan 0.000 0.490 278 D N 1.373 121.754 120.400 -0.032 0.000 2.363 278 D HA -0.057 4.585 4.640 0.004 0.000 0.226 278 D C -0.141 176.035 176.300 -0.207 0.000 1.020 278 D CA 0.333 54.267 54.000 -0.110 0.000 0.892 278 D CB -0.632 40.121 40.800 -0.079 0.000 0.900 278 D HN 0.337 nan 8.370 nan 0.000 0.531 279 N N 0.783 119.434 118.700 -0.081 0.000 2.741 279 N HA -0.155 4.587 4.740 0.004 0.000 0.250 279 N C -0.958 174.562 175.510 0.016 0.000 1.115 279 N CA 0.854 53.875 53.050 -0.048 0.000 0.724 279 N CB -1.795 36.618 38.487 -0.123 0.000 1.090 279 N HN 0.512 nan 8.380 nan 0.000 0.558 280 H N -0.319 118.774 119.070 0.039 0.000 2.538 280 H HA 0.260 4.819 4.556 0.004 0.000 0.353 280 H C -0.359 175.091 175.328 0.205 0.000 1.109 280 H CA -0.694 55.399 56.048 0.074 0.000 1.192 280 H CB 0.535 30.340 29.762 0.072 0.000 1.555 280 H HN 0.071 nan 8.280 nan 0.000 0.518 281 Y N 2.616 123.059 120.300 0.238 0.000 2.697 281 Y HA -0.041 4.511 4.550 0.004 0.000 0.349 281 Y C 1.479 177.486 175.900 0.179 0.000 1.120 281 Y CA 0.151 58.402 58.100 0.252 0.000 1.468 281 Y CB 0.293 38.953 38.460 0.333 0.000 1.182 281 Y HN 0.666 nan 8.280 nan 0.000 0.525 282 S N 4.739 120.603 115.700 0.272 0.000 2.348 282 S HA -0.163 4.310 4.470 0.004 0.000 0.221 282 S C 1.946 176.419 174.600 -0.212 0.000 1.033 282 S CA 1.300 59.530 58.200 0.050 0.000 1.010 282 S CB -0.404 62.881 63.200 0.142 0.000 0.891 282 S HN 0.839 nan 8.310 nan 0.000 0.442 283 A N 0.550 123.157 122.820 -0.356 0.000 2.252 283 A HA 0.226 4.549 4.320 0.004 0.000 0.207 283 A C 2.040 179.156 177.584 -0.780 0.000 1.194 283 A CA 1.150 52.901 52.037 -0.478 0.000 0.809 283 A CB -0.985 17.772 19.000 -0.405 0.000 0.814 283 A HN 0.573 nan 8.150 nan 0.000 0.482 284 S N 0.243 115.236 115.700 -1.180 0.000 2.392 284 S HA -0.205 4.268 4.470 0.004 0.000 0.232 284 S C 2.113 176.477 174.600 -0.395 0.000 1.041 284 S CA 2.651 60.333 58.200 -0.863 0.000 1.026 284 S CB -0.331 62.594 63.200 -0.459 0.000 0.845 284 S HN 0.857 nan 8.310 nan 0.000 0.465 285 T N -2.587 111.798 114.554 -0.281 0.000 3.037 285 T HA 0.076 4.429 4.350 0.004 0.000 0.252 285 T C 1.795 176.413 174.700 -0.137 0.000 1.073 285 T CA 1.184 63.194 62.100 -0.150 0.000 1.091 285 T CB -0.387 68.431 68.868 -0.083 0.000 0.935 285 T HN 0.457 nan 8.240 nan 0.000 0.488 286 T N -0.444 114.007 114.554 -0.172 0.000 3.081 286 T HA 0.371 4.724 4.350 0.004 0.000 0.250 286 T C 0.403 175.026 174.700 -0.129 0.000 1.100 286 T CA -0.466 61.557 62.100 -0.128 0.000 1.038 286 T CB -0.408 68.389 68.868 -0.117 0.000 0.962 286 T HN 0.482 nan 8.240 nan 0.000 0.516 287 M N 2.005 121.501 119.600 -0.172 0.000 2.224 287 M HA 0.411 4.894 4.480 0.004 0.000 0.281 287 M C -1.597 174.613 176.300 -0.150 0.000 1.025 287 M CA -0.739 54.484 55.300 -0.128 0.000 0.954 287 M CB 1.921 34.454 32.600 -0.111 0.000 1.639 287 M HN -0.072 nan 8.290 nan 0.000 0.461 288 D N 3.079 123.418 120.400 -0.103 0.000 2.419 288 D HA 0.021 4.663 4.640 0.004 0.000 0.236 288 D C -0.941 175.304 176.300 -0.091 0.000 1.165 288 D CA 0.795 54.729 54.000 -0.110 0.000 0.882 288 D CB 0.468 41.283 40.800 0.026 0.000 1.201 288 D HN 0.452 nan 8.370 nan 0.000 0.443 289 Y N 1.800 122.136 120.300 0.061 0.000 2.788 289 Y HA 0.092 4.644 4.550 0.004 0.000 0.341 289 Y C -1.275 174.680 175.900 0.092 0.000 1.258 289 Y CA -0.886 57.271 58.100 0.095 0.000 1.503 289 Y CB -0.365 38.146 38.460 0.084 0.000 1.325 289 Y HN 0.299 nan 8.280 nan 0.000 0.614 290 P HA 0.085 nan 4.420 nan 0.000 0.279 290 P C -0.873 176.490 177.300 0.106 0.000 1.239 290 P CA -0.508 62.664 63.100 0.120 0.000 0.789 290 P CB 1.277 33.006 31.700 0.049 0.000 0.933 291 S N 2.360 118.083 115.700 0.039 0.000 2.601 291 S HA 0.149 4.621 4.470 0.004 0.000 0.271 291 S C 1.421 175.980 174.600 -0.068 0.000 1.305 291 S CA -0.698 57.507 58.200 0.009 0.000 1.022 291 S CB 0.295 63.499 63.200 0.006 0.000 0.940 291 S HN 0.201 nan 8.310 nan 0.000 0.525 292 L N 2.269 123.440 121.223 -0.086 0.000 2.189 292 L HA 0.017 4.360 4.340 0.004 0.000 0.214 292 L C 2.439 179.238 176.870 -0.119 0.000 1.097 292 L CA 2.072 56.826 54.840 -0.144 0.000 0.764 292 L CB -1.696 40.288 42.059 -0.125 0.000 0.900 292 L HN 1.042 nan 8.230 nan 0.000 0.436 293 G N -1.373 107.380 108.800 -0.079 0.000 2.404 293 G HA2 -0.226 3.736 3.960 0.004 0.000 0.214 293 G HA3 -0.226 3.736 3.960 0.004 0.000 0.214 293 G C 1.623 176.477 174.900 -0.077 0.000 1.189 293 G CA 0.600 45.659 45.100 -0.068 0.000 0.789 293 G HN 0.347 nan 8.290 nan 0.000 0.533 294 L N 0.232 121.415 121.223 -0.067 0.000 2.201 294 L HA 0.168 4.510 4.340 0.004 0.000 0.212 294 L C 2.824 179.634 176.870 -0.101 0.000 1.105 294 L CA 1.212 56.013 54.840 -0.066 0.000 0.775 294 L CB -0.165 41.871 42.059 -0.039 0.000 0.913 294 L HN 0.217 nan 8.230 nan 0.000 0.440 295 M N -1.873 117.642 119.600 -0.142 0.000 2.064 295 M HA -0.185 4.298 4.480 0.004 0.000 0.260 295 M C 2.205 178.397 176.300 -0.180 0.000 1.073 295 M CA 2.136 57.316 55.300 -0.200 0.000 1.124 295 M CB -0.793 31.616 32.600 -0.318 0.000 1.326 295 M HN 0.096 nan 8.290 nan 0.000 0.410 296 T N 0.259 114.712 114.554 -0.169 0.000 2.760 296 T HA -0.226 4.127 4.350 0.004 0.000 0.269 296 T C 1.585 176.211 174.700 -0.123 0.000 1.047 296 T CA 1.810 63.823 62.100 -0.145 0.000 1.139 296 T CB -0.242 68.552 68.868 -0.123 0.000 0.855 296 T HN 0.440 nan 8.240 nan 0.000 0.471 297 E N 0.330 120.467 120.200 -0.106 0.000 2.008 297 E HA -0.108 4.245 4.350 0.004 0.000 0.191 297 E C 2.135 178.677 176.600 -0.096 0.000 0.986 297 E CA 0.859 57.207 56.400 -0.088 0.000 0.807 297 E CB 0.058 29.717 29.700 -0.067 0.000 0.766 297 E HN 0.176 nan 8.360 nan 0.000 0.450 298 K N 0.395 120.734 120.400 -0.102 0.000 2.360 298 K HA -0.144 4.179 4.320 0.004 0.000 0.201 298 K C 2.071 178.586 176.600 -0.142 0.000 1.046 298 K CA 0.384 56.604 56.287 -0.110 0.000 0.945 298 K CB -0.144 32.292 32.500 -0.107 0.000 0.750 298 K HN 0.188 nan 8.250 nan 0.000 0.464 299 L N 1.251 122.381 121.223 -0.155 0.000 2.005 299 L HA -0.154 4.189 4.340 0.004 0.000 0.207 299 L C 2.562 179.333 176.870 -0.165 0.000 1.072 299 L CA 1.913 56.645 54.840 -0.181 0.000 0.744 299 L CB -1.117 40.830 42.059 -0.187 0.000 0.895 299 L HN 0.212 nan 8.230 nan 0.000 0.433 300 S N -1.673 113.945 115.700 -0.136 0.000 2.402 300 S HA -0.216 4.257 4.470 0.004 0.000 0.229 300 S C 1.815 176.359 174.600 -0.094 0.000 1.021 300 S CA 0.897 59.028 58.200 -0.116 0.000 0.974 300 S CB -0.506 62.630 63.200 -0.106 0.000 0.800 300 S HN 0.552 nan 8.310 nan 0.000 0.484 301 Q N 0.636 120.381 119.800 -0.091 0.000 2.167 301 Q HA 0.061 4.404 4.340 0.004 0.000 0.202 301 Q C 1.469 177.423 176.000 -0.075 0.000 0.970 301 Q CA 0.924 56.686 55.803 -0.069 0.000 0.855 301 Q CB -0.051 28.649 28.738 -0.064 0.000 0.911 301 Q HN 0.415 nan 8.270 nan 0.000 0.438 302 K N 0.277 120.603 120.400 -0.124 0.000 2.374 302 K HA 0.104 4.426 4.320 0.004 0.000 0.196 302 K C -0.301 176.205 176.600 -0.156 0.000 1.023 302 K CA 0.058 56.242 56.287 -0.171 0.000 1.103 302 K CB 0.216 32.548 32.500 -0.279 0.000 0.848 302 K HN 0.239 nan 8.250 nan 0.000 0.528 303 N N 1.351 119.992 118.700 -0.098 0.000 2.738 303 N HA -0.156 4.587 4.740 0.004 0.000 0.249 303 N C -0.761 174.725 175.510 -0.040 0.000 1.047 303 N CA 0.240 53.270 53.050 -0.032 0.000 0.707 303 N CB -0.773 37.746 38.487 0.054 0.000 0.937 303 N HN 0.148 nan 8.380 nan 0.000 0.545 304 I N -0.069 120.367 120.570 -0.225 0.000 2.566 304 I HA 0.264 4.437 4.170 0.004 0.000 0.303 304 I C 0.493 176.497 176.117 -0.188 0.000 0.983 304 I CA -0.208 60.893 61.300 -0.333 0.000 1.235 304 I CB 1.161 38.860 38.000 -0.502 0.000 1.386 304 I HN 0.128 nan 8.210 nan 0.000 0.494 305 N N 4.197 122.823 118.700 -0.124 0.000 2.476 305 N HA 0.258 5.000 4.740 0.004 0.000 0.257 305 N C -1.005 174.456 175.510 -0.082 0.000 0.970 305 N CA -0.584 52.414 53.050 -0.086 0.000 0.938 305 N CB 2.339 40.817 38.487 -0.015 0.000 1.144 305 N HN 0.316 nan 8.380 nan 0.000 0.500 306 L N 4.712 125.833 121.223 -0.171 0.000 2.278 306 L HA 0.478 4.821 4.340 0.004 0.000 0.287 306 L C -0.567 176.121 176.870 -0.304 0.000 1.072 306 L CA -0.215 54.483 54.840 -0.235 0.000 0.819 306 L CB 0.081 41.903 42.059 -0.394 0.000 1.176 306 L HN 0.374 nan 8.230 nan 0.000 0.435 307 I N 5.183 125.687 120.570 -0.111 0.000 2.404 307 I HA 0.280 4.452 4.170 0.004 0.000 0.293 307 I C -0.856 175.364 176.117 0.172 0.000 0.992 307 I CA -0.475 60.809 61.300 -0.027 0.000 1.149 307 I CB 1.184 39.236 38.000 0.088 0.000 1.315 307 I HN 0.323 nan 8.210 nan 0.000 0.446 308 F N 4.885 124.909 119.950 0.123 0.000 2.309 308 F HA 0.424 4.954 4.527 0.004 0.000 0.366 308 F C 0.753 176.605 175.800 0.088 0.000 1.104 308 F CA -1.439 56.653 58.000 0.153 0.000 1.179 308 F CB 0.841 39.929 39.000 0.146 0.000 1.437 308 F HN 0.462 nan 8.300 nan 0.000 0.528 309 A N 3.958 126.929 122.820 0.251 0.000 2.671 309 A HA 0.550 4.872 4.320 0.004 0.000 0.306 309 A C -0.134 177.466 177.584 0.027 0.000 1.473 309 A CA -0.306 51.801 52.037 0.117 0.000 1.155 309 A CB -0.621 18.425 19.000 0.076 0.000 1.123 309 A HN 0.511 nan 8.150 nan 0.000 0.545 310 V N 0.894 120.822 119.914 0.022 0.000 2.769 310 V HA 0.835 4.957 4.120 0.004 0.000 0.312 310 V C 0.213 176.314 176.094 0.011 0.000 1.061 310 V CA -0.272 61.992 62.300 -0.060 0.000 0.931 310 V CB 1.139 32.845 31.823 -0.195 0.000 1.010 310 V HN 0.802 nan 8.190 nan 0.000 0.433 311 T N -0.447 114.111 114.554 0.007 0.000 2.918 311 T HA 0.236 4.589 4.350 0.004 0.000 0.302 311 T C 0.908 175.639 174.700 0.051 0.000 1.045 311 T CA 0.624 62.744 62.100 0.033 0.000 1.114 311 T CB 1.213 70.097 68.868 0.026 0.000 0.965 311 T HN 1.020 nan 8.240 nan 0.000 0.540 312 E N 2.446 122.675 120.200 0.048 0.000 2.113 312 E HA -0.351 4.002 4.350 0.004 0.000 0.210 312 E C 2.038 178.667 176.600 0.047 0.000 1.040 312 E CA 2.565 58.994 56.400 0.048 0.000 0.847 312 E CB -0.435 29.288 29.700 0.040 0.000 0.755 312 E HN 0.834 nan 8.360 nan 0.000 0.459 313 N N 0.037 118.762 118.700 0.042 0.000 2.094 313 N HA -0.179 4.564 4.740 0.004 0.000 0.191 313 N C 1.658 177.194 175.510 0.044 0.000 1.023 313 N CA 1.699 54.770 53.050 0.036 0.000 0.857 313 N CB -0.595 37.911 38.487 0.031 0.000 1.013 313 N HN 0.246 nan 8.380 nan 0.000 0.426 314 V N 0.717 120.678 119.914 0.078 0.000 3.177 314 V HA 0.150 4.272 4.120 0.004 0.000 0.342 314 V C 1.631 177.842 176.094 0.196 0.000 1.379 314 V CA -0.111 62.265 62.300 0.126 0.000 1.191 314 V CB -0.134 31.818 31.823 0.216 0.000 1.167 314 V HN 0.144 nan 8.190 nan 0.000 0.471 315 V N 1.033 121.024 119.914 0.128 0.000 2.323 315 V HA -0.161 3.961 4.120 0.004 0.000 0.244 315 V C 2.112 178.276 176.094 0.115 0.000 1.041 315 V CA 2.668 65.054 62.300 0.143 0.000 1.025 315 V CB -0.272 31.612 31.823 0.102 0.000 0.656 315 V HN 0.727 nan 8.190 nan 0.000 0.451 316 N N -0.019 118.711 118.700 0.050 0.000 2.272 316 N HA -0.169 4.573 4.740 0.004 0.000 0.185 316 N C 1.420 176.901 175.510 -0.048 0.000 1.014 316 N CA 1.682 54.739 53.050 0.010 0.000 0.870 316 N CB -0.366 38.114 38.487 -0.012 0.000 0.975 316 N HN 0.511 nan 8.380 nan 0.000 0.433 317 L N -0.319 120.842 121.223 -0.103 0.000 1.948 317 L HA -0.117 4.226 4.340 0.004 0.000 0.212 317 L C 1.222 177.834 176.870 -0.430 0.000 1.074 317 L CA 1.702 56.328 54.840 -0.355 0.000 0.753 317 L CB -1.004 40.787 42.059 -0.446 0.000 0.888 317 L HN 0.197 nan 8.230 nan 0.000 0.432 318 Y N -0.347 119.853 120.300 -0.166 0.000 2.651 318 Y HA -0.199 4.353 4.550 0.004 0.000 0.296 318 Y C 2.663 178.689 175.900 0.211 0.000 1.150 318 Y CA 1.322 59.422 58.100 -0.000 0.000 1.348 318 Y CB -0.391 38.034 38.460 -0.058 0.000 0.983 318 Y HN 0.491 nan 8.280 nan 0.000 0.555 319 Q N 0.380 120.302 119.800 0.203 0.000 2.123 319 Q HA -0.129 4.214 4.340 0.004 0.000 0.196 319 Q C 1.346 177.425 176.000 0.132 0.000 0.958 319 Q CA 1.612 57.521 55.803 0.176 0.000 0.841 319 Q CB 0.066 28.867 28.738 0.105 0.000 0.915 319 Q HN 0.594 nan 8.270 nan 0.000 0.455 320 N N -1.089 117.638 118.700 0.045 0.000 2.409 320 N HA -0.108 4.635 4.740 0.004 0.000 0.179 320 N C 0.860 176.492 175.510 0.204 0.000 1.032 320 N CA 0.560 53.646 53.050 0.060 0.000 0.898 320 N CB 0.044 38.522 38.487 -0.015 0.000 0.971 320 N HN 0.170 nan 8.380 nan 0.000 0.441 321 Y N 0.882 121.237 120.300 0.091 0.000 2.457 321 Y HA 0.077 4.630 4.550 0.005 0.000 0.292 321 Y C 2.618 178.641 175.900 0.205 0.000 1.125 321 Y CA -0.214 57.966 58.100 0.133 0.000 1.254 321 Y CB -0.599 37.944 38.460 0.137 0.000 1.012 321 Y HN 0.120 nan 8.280 nan 0.000 0.555 322 S N -0.177 115.758 115.700 0.391 0.000 2.371 322 S HA -0.175 4.298 4.470 0.004 0.000 0.224 322 S C 1.940 176.599 174.600 0.099 0.000 1.029 322 S CA 1.103 59.438 58.200 0.226 0.000 0.978 322 S CB -0.246 63.077 63.200 0.204 0.000 0.833 322 S HN 0.556 nan 8.310 nan 0.000 0.466 323 E N -0.113 120.150 120.200 0.104 0.000 2.472 323 E HA -0.019 4.333 4.350 0.004 0.000 0.200 323 E C 1.289 177.911 176.600 0.037 0.000 1.046 323 E CA 0.514 56.946 56.400 0.054 0.000 0.871 323 E CB 0.007 29.738 29.700 0.053 0.000 0.806 323 E HN 0.541 nan 8.360 nan 0.000 0.533 324 L N 0.196 121.453 121.223 0.056 0.000 2.664 324 L HA 0.272 4.615 4.340 0.004 0.000 0.233 324 L C 0.345 177.202 176.870 -0.021 0.000 1.113 324 L CA 0.004 54.857 54.840 0.022 0.000 0.896 324 L CB 0.798 42.884 42.059 0.044 0.000 1.163 324 L HN 0.038 nan 8.230 nan 0.000 0.497 325 I N 0.783 121.337 120.570 -0.027 0.000 2.668 325 I HA 0.259 4.431 4.170 0.004 0.000 0.276 325 I C -2.409 173.651 176.117 -0.096 0.000 1.139 325 I CA -1.723 59.527 61.300 -0.082 0.000 1.133 325 I CB 1.136 39.071 38.000 -0.109 0.000 1.327 325 I HN -0.211 nan 8.210 nan 0.000 0.520 326 P HA 0.078 nan 4.420 nan 0.000 0.264 326 P C 1.014 178.240 177.300 -0.122 0.000 1.183 326 P CA 0.842 63.886 63.100 -0.094 0.000 0.763 326 P CB 0.641 32.285 31.700 -0.093 0.000 0.807 327 G N 1.258 109.986 108.800 -0.120 0.000 2.179 327 G HA2 -0.189 3.774 3.960 0.004 0.000 0.220 327 G HA3 -0.189 3.774 3.960 0.004 0.000 0.220 327 G C 0.270 175.072 174.900 -0.163 0.000 0.990 327 G CA -0.178 44.841 45.100 -0.136 0.000 0.646 327 G HN 0.588 nan 8.290 nan 0.000 0.517 328 T N 2.235 116.675 114.554 -0.189 0.000 2.869 328 T HA 0.549 4.901 4.350 0.004 0.000 0.295 328 T C 0.289 174.865 174.700 -0.207 0.000 0.987 328 T CA 0.895 62.813 62.100 -0.302 0.000 1.109 328 T CB 1.317 69.963 68.868 -0.369 0.000 0.932 328 T HN 0.327 nan 8.240 nan 0.000 0.518 329 T N 2.606 117.030 114.554 -0.217 0.000 2.807 329 T HA 0.597 4.950 4.350 0.004 0.000 0.279 329 T C -0.023 174.666 174.700 -0.019 0.000 0.993 329 T CA -0.852 61.203 62.100 -0.077 0.000 0.970 329 T CB 1.186 70.037 68.868 -0.029 0.000 0.950 329 T HN 0.486 nan 8.240 nan 0.000 0.441 330 V N 0.194 120.157 119.914 0.082 0.000 2.581 330 V HA 1.027 5.149 4.120 0.004 0.000 0.303 330 V C 0.269 176.451 176.094 0.147 0.000 1.041 330 V CA -0.823 61.594 62.300 0.194 0.000 0.907 330 V CB 1.423 33.393 31.823 0.246 0.000 0.994 330 V HN 1.133 nan 8.190 nan 0.000 0.442 331 G N 1.544 110.440 108.800 0.160 0.000 2.731 331 G HA2 0.539 4.502 3.960 0.004 0.000 0.298 331 G HA3 0.539 4.502 3.960 0.004 0.000 0.298 331 G C -1.046 173.920 174.900 0.110 0.000 1.424 331 G CA -0.706 44.466 45.100 0.120 0.000 1.029 331 G HN 0.872 nan 8.290 nan 0.000 0.518 332 V N 3.316 123.285 119.914 0.091 0.000 2.359 332 V HA 0.087 4.209 4.120 0.004 0.000 0.248 332 V C 0.767 176.903 176.094 0.071 0.000 1.091 332 V CA -0.395 61.952 62.300 0.078 0.000 1.103 332 V CB -0.040 31.825 31.823 0.068 0.000 1.176 332 V HN 0.624 nan 8.190 nan 0.000 0.488 333 L N 4.530 125.793 121.223 0.067 0.000 2.467 333 L HA 0.290 4.633 4.340 0.004 0.000 0.270 333 L C 0.782 177.687 176.870 0.058 0.000 1.205 333 L CA 1.064 55.943 54.840 0.065 0.000 0.828 333 L CB 1.418 43.509 42.059 0.052 0.000 1.101 333 L HN 0.641 nan 8.230 nan 0.000 0.479 334 S N 2.667 118.404 115.700 0.062 0.000 2.632 334 S HA 0.237 4.710 4.470 0.004 0.000 0.267 334 S C 1.343 175.973 174.600 0.050 0.000 1.276 334 S CA -0.705 57.528 58.200 0.055 0.000 0.998 334 S CB 0.748 63.983 63.200 0.058 0.000 0.953 334 S HN 0.682 nan 8.310 nan 0.000 0.547 335 M N 2.026 121.652 119.600 0.043 0.000 2.108 335 M HA -0.081 4.402 4.480 0.004 0.000 0.261 335 M C 1.084 177.409 176.300 0.041 0.000 1.066 335 M CA 1.667 56.989 55.300 0.037 0.000 1.107 335 M CB -1.891 30.728 32.600 0.031 0.000 1.356 335 M HN 0.781 nan 8.290 nan 0.000 0.406 336 D N -1.930 118.502 120.400 0.053 0.000 2.342 336 D HA 0.115 4.757 4.640 0.004 0.000 0.221 336 D C 0.435 176.786 176.300 0.084 0.000 1.101 336 D CA 0.229 54.271 54.000 0.069 0.000 0.837 336 D CB -0.064 40.785 40.800 0.082 0.000 0.938 336 D HN 0.109 nan 8.370 nan 0.000 0.508 337 S N -0.152 115.595 115.700 0.078 0.000 3.477 337 S HA -0.256 4.216 4.470 0.004 0.000 0.371 337 S C 1.342 176.003 174.600 0.101 0.000 0.965 337 S CA 0.723 58.980 58.200 0.096 0.000 1.239 337 S CB -1.670 61.600 63.200 0.116 0.000 0.918 337 S HN 0.616 nan 8.310 nan 0.000 0.498 338 S N 0.369 116.117 115.700 0.081 0.000 2.470 338 S HA 0.044 4.516 4.470 0.004 0.000 0.222 338 S C 1.564 176.203 174.600 0.065 0.000 1.024 338 S CA 0.513 58.752 58.200 0.064 0.000 0.931 338 S CB -0.305 62.928 63.200 0.054 0.000 0.791 338 S HN 0.625 nan 8.310 nan 0.000 0.513 339 N N 2.294 121.037 118.700 0.071 0.000 2.272 339 N HA -0.075 4.667 4.740 0.004 0.000 0.185 339 N C 0.596 176.159 175.510 0.088 0.000 1.014 339 N CA 0.577 53.670 53.050 0.072 0.000 0.870 339 N CB -0.808 37.722 38.487 0.071 0.000 0.975 339 N HN 0.341 nan 8.380 nan 0.000 0.433 340 V N 1.842 121.826 119.914 0.117 0.000 2.456 340 V HA 0.046 4.168 4.120 0.004 0.000 0.247 340 V C 0.620 176.792 176.094 0.130 0.000 1.056 340 V CA 0.588 62.986 62.300 0.162 0.000 1.203 340 V CB -0.672 31.316 31.823 0.273 0.000 1.185 340 V HN 0.403 nan 8.190 nan 0.000 0.477 341 L N 3.395 124.680 121.223 0.104 0.000 1.261 341 L HA 0.086 4.429 4.340 0.004 0.000 0.045 341 L C 1.216 178.125 176.870 0.065 0.000 1.565 341 L CA 0.687 55.568 54.840 0.068 0.000 1.094 341 L CB -0.225 41.855 42.059 0.035 0.000 2.175 341 L HN 0.367 nan 8.230 nan 0.000 0.429 342 Q N 0.911 120.747 119.800 0.059 0.000 2.452 342 Q HA 0.188 4.530 4.340 0.004 0.000 0.214 342 Q C 1.179 177.221 176.000 0.071 0.000 0.966 342 Q CA 0.844 56.682 55.803 0.057 0.000 0.964 342 Q CB 0.324 29.090 28.738 0.048 0.000 0.992 342 Q HN 0.503 nan 8.270 nan 0.000 0.517 343 L N -1.667 119.607 121.223 0.085 0.000 2.588 343 L HA 0.177 4.520 4.340 0.004 0.000 0.194 343 L C 1.684 178.620 176.870 0.110 0.000 1.070 343 L CA 0.659 55.557 54.840 0.097 0.000 0.852 343 L CB -0.042 42.081 42.059 0.107 0.000 1.199 343 L HN 0.033 nan 8.230 nan 0.000 0.486 344 I N -0.417 120.224 120.570 0.119 0.000 2.113 344 I HA -0.181 3.992 4.170 0.004 0.000 0.238 344 I C 0.670 176.862 176.117 0.125 0.000 1.070 344 I CA 0.782 62.159 61.300 0.129 0.000 1.332 344 I CB -0.230 37.846 38.000 0.126 0.000 1.044 344 I HN -0.153 nan 8.210 nan 0.000 0.402 345 V N 2.526 122.496 119.914 0.093 0.000 2.157 345 V HA -0.013 4.110 4.120 0.004 0.000 0.241 345 V C -0.250 175.912 176.094 0.112 0.000 1.349 345 V CA 1.090 63.446 62.300 0.094 0.000 1.319 345 V CB -0.529 31.323 31.823 0.048 0.000 1.421 345 V HN 0.459 nan 8.190 nan 0.000 0.501 346 D N 2.151 122.637 120.400 0.144 0.000 1.262 346 D HA 0.028 4.671 4.640 0.004 0.000 0.732 346 D C 1.850 178.222 176.300 0.120 0.000 0.888 346 D CA 0.589 54.657 54.000 0.115 0.000 0.984 346 D CB -0.442 40.414 40.800 0.093 0.000 2.704 346 D HN 0.330 nan 8.370 nan 0.000 0.290 347 A N 0.265 123.162 122.820 0.129 0.000 1.972 347 A HA -0.149 4.174 4.320 0.004 0.000 0.219 347 A C 2.036 179.702 177.584 0.137 0.000 1.169 347 A CA 1.757 53.861 52.037 0.113 0.000 0.635 347 A CB -0.879 18.190 19.000 0.116 0.000 0.810 347 A HN 0.439 nan 8.150 nan 0.000 0.446 348 Y N 0.886 121.220 120.300 0.056 0.000 2.128 348 Y HA -0.106 4.446 4.550 0.004 0.000 0.284 348 Y C 2.475 178.409 175.900 0.058 0.000 1.154 348 Y CA 1.380 59.516 58.100 0.061 0.000 1.149 348 Y CB -0.885 37.614 38.460 0.064 0.000 0.976 348 Y HN 0.232 nan 8.280 nan 0.000 0.505 349 G N 0.183 109.025 108.800 0.069 0.000 2.442 349 G HA2 -0.260 3.702 3.960 0.004 0.000 0.219 349 G HA3 -0.260 3.702 3.960 0.004 0.000 0.219 349 G C 1.691 176.559 174.900 -0.053 0.000 1.141 349 G CA 1.056 46.145 45.100 -0.018 0.000 0.763 349 G HN 0.411 nan 8.290 nan 0.000 0.554 350 K N 0.103 120.492 120.400 -0.017 0.000 2.025 350 K HA 0.046 4.368 4.320 0.004 0.000 0.207 350 K C 2.441 179.007 176.600 -0.056 0.000 1.049 350 K CA 0.992 57.265 56.287 -0.023 0.000 0.933 350 K CB -0.288 32.212 32.500 0.001 0.000 0.714 350 K HN 0.341 nan 8.250 nan 0.000 0.438 351 I N 1.273 121.800 120.570 -0.073 0.000 2.208 351 I HA -0.246 3.926 4.170 0.004 0.000 0.245 351 I C 1.601 177.650 176.117 -0.114 0.000 1.097 351 I CA 1.306 62.551 61.300 -0.091 0.000 1.363 351 I CB -0.236 37.722 38.000 -0.069 0.000 1.051 351 I HN 0.078 nan 8.210 nan 0.000 0.413 352 R N 0.907 121.297 120.500 -0.184 0.000 3.081 352 R HA 0.114 4.457 4.340 0.004 0.000 0.280 352 R C 0.689 176.950 176.300 -0.065 0.000 1.372 352 R CA 0.321 56.342 56.100 -0.132 0.000 1.242 352 R CB -0.142 29.989 30.300 -0.282 0.000 1.316 352 R HN 0.372 nan 8.270 nan 0.000 0.585 353 S N -0.363 115.308 115.700 -0.049 0.000 2.952 353 S HA 0.152 4.625 4.470 0.004 0.000 0.251 353 S C -0.344 174.248 174.600 -0.014 0.000 1.021 353 S CA -0.736 57.450 58.200 -0.023 0.000 1.067 353 S CB 0.079 63.265 63.200 -0.024 0.000 1.002 353 S HN 0.237 nan 8.310 nan 0.000 0.574 354 K N -0.427 119.961 120.400 -0.019 0.000 2.557 354 K HA 0.652 4.975 4.320 0.004 0.000 0.257 354 K C -1.556 175.023 176.600 -0.034 0.000 0.933 354 K CA -0.752 55.522 56.287 -0.021 0.000 0.820 354 K CB 1.458 33.930 32.500 -0.047 0.000 1.330 354 K HN -0.044 nan 8.250 nan 0.000 0.432 355 V N 1.924 121.851 119.914 0.023 0.000 2.284 355 V HA 0.349 4.472 4.120 0.004 0.000 0.274 355 V C -0.715 175.365 176.094 -0.023 0.000 1.023 355 V CA -0.487 61.836 62.300 0.037 0.000 0.808 355 V CB 0.673 32.654 31.823 0.264 0.000 1.035 355 V HN 0.854 nan 8.190 nan 0.000 0.445 356 E N 3.704 123.799 120.200 -0.175 0.000 2.216 356 E HA 0.564 4.916 4.350 0.004 0.000 0.279 356 E C -1.167 175.247 176.600 -0.310 0.000 0.997 356 E CA -0.491 55.773 56.400 -0.228 0.000 0.817 356 E CB 1.574 31.146 29.700 -0.212 0.000 1.096 356 E HN 0.461 nan 8.360 nan 0.000 0.393 357 L N 4.639 125.620 121.223 -0.404 0.000 2.280 357 L HA 0.320 4.662 4.340 0.004 0.000 0.287 357 L C -0.610 176.066 176.870 -0.324 0.000 1.023 357 L CA -0.137 54.454 54.840 -0.415 0.000 0.819 357 L CB 1.111 42.786 42.059 -0.640 0.000 1.212 357 L HN 0.623 nan 8.230 nan 0.000 0.420 358 E N 3.508 123.584 120.200 -0.207 0.000 2.202 358 E HA 0.630 4.983 4.350 0.004 0.000 0.272 358 E C -1.399 175.165 176.600 -0.061 0.000 0.951 358 E CA -0.971 55.340 56.400 -0.147 0.000 0.813 358 E CB 2.161 31.787 29.700 -0.124 0.000 1.151 358 E HN 0.218 nan 8.360 nan 0.000 0.398 359 V N 2.546 122.440 119.914 -0.033 0.000 2.326 359 V HA 0.311 4.434 4.120 0.004 0.000 0.281 359 V C -0.158 175.968 176.094 0.055 0.000 1.015 359 V CA -0.797 61.539 62.300 0.060 0.000 0.823 359 V CB 0.749 32.625 31.823 0.088 0.000 1.009 359 V HN 0.620 nan 8.190 nan 0.000 0.436 360 R N 3.440 123.991 120.500 0.085 0.000 2.340 360 R HA 0.479 4.822 4.340 0.004 0.000 0.300 360 R C 0.247 176.615 176.300 0.113 0.000 1.069 360 R CA 0.610 56.752 56.100 0.070 0.000 0.984 360 R CB 0.134 30.471 30.300 0.061 0.000 1.003 360 R HN 0.921 nan 8.270 nan 0.000 0.459 361 D N 0.894 121.334 120.400 0.066 0.000 3.624 361 D HA -0.315 4.327 4.640 0.004 0.000 0.176 361 D C -1.176 175.117 176.300 -0.011 0.000 1.162 361 D CA 1.370 55.406 54.000 0.061 0.000 1.089 361 D CB -0.517 40.359 40.800 0.127 0.000 0.579 361 D HN 0.596 nan 8.370 nan 0.000 0.658 362 L N -1.802 119.379 121.223 -0.070 0.000 1.837 362 L HA 0.035 4.377 4.340 0.004 0.000 0.568 362 L C -2.704 174.024 176.870 -0.236 0.000 0.999 362 L CA -0.259 54.330 54.840 -0.417 0.000 1.225 362 L CB -1.006 40.739 42.059 -0.523 0.000 2.014 362 L HN 0.351 nan 8.230 nan 0.000 1.049 363 P HA 0.169 nan 4.420 nan 0.000 0.264 363 P C 0.550 177.810 177.300 -0.067 0.000 1.193 363 P CA 0.245 63.317 63.100 -0.047 0.000 0.763 363 P CB 0.592 32.333 31.700 0.068 0.000 0.810 364 E N 3.578 123.757 120.200 -0.035 0.000 2.160 364 E HA -0.270 4.083 4.350 0.004 0.000 0.195 364 E C 1.151 177.743 176.600 -0.013 0.000 0.991 364 E CA 1.419 57.804 56.400 -0.025 0.000 0.810 364 E CB -0.539 29.154 29.700 -0.011 0.000 0.742 364 E HN 0.402 nan 8.360 nan 0.000 0.466 365 E N 1.171 121.363 120.200 -0.013 0.000 2.118 365 E HA -0.073 4.279 4.350 0.004 0.000 0.195 365 E C 1.333 177.946 176.600 0.021 0.000 0.992 365 E CA 0.841 57.233 56.400 -0.014 0.000 0.804 365 E CB -0.114 29.547 29.700 -0.066 0.000 0.741 365 E HN 0.514 nan 8.360 nan 0.000 0.458 366 L N -2.272 118.975 121.223 0.039 0.000 2.334 366 L HA 0.633 4.976 4.340 0.004 0.000 0.270 366 L C -0.014 176.855 176.870 -0.001 0.000 1.018 366 L CA -0.704 54.168 54.840 0.054 0.000 0.811 366 L CB 2.047 44.178 42.059 0.121 0.000 1.271 366 L HN -0.298 nan 8.230 nan 0.000 0.443 367 S N 1.386 117.097 115.700 0.018 0.000 2.548 367 S HA 0.786 5.259 4.470 0.004 0.000 0.286 367 S C -0.895 173.706 174.600 0.002 0.000 1.098 367 S CA -0.555 57.649 58.200 0.007 0.000 0.930 367 S CB 1.514 64.729 63.200 0.026 0.000 1.070 367 S HN 0.494 nan 8.310 nan 0.000 0.480 368 L N 2.703 123.923 121.223 -0.006 0.000 2.334 368 L HA 0.671 5.014 4.340 0.004 0.000 0.275 368 L C -0.037 176.750 176.870 -0.137 0.000 1.036 368 L CA -0.096 54.666 54.840 -0.130 0.000 0.807 368 L CB 1.641 43.586 42.059 -0.189 0.000 1.231 368 L HN 0.637 nan 8.230 nan 0.000 0.438 369 S N 1.775 117.269 115.700 -0.344 0.000 2.557 369 S HA 0.783 5.256 4.470 0.004 0.000 0.291 369 S C -1.061 173.323 174.600 -0.360 0.000 1.116 369 S CA -0.421 57.690 58.200 -0.149 0.000 0.992 369 S CB 1.124 64.281 63.200 -0.071 0.000 1.028 369 S HN 0.211 nan 8.310 nan 0.000 0.484 370 F N 1.685 121.609 119.950 -0.042 0.000 2.538 370 F HA 0.596 5.125 4.527 0.004 0.000 0.325 370 F C 0.339 176.145 175.800 0.010 0.000 1.066 370 F CA -1.014 56.968 58.000 -0.030 0.000 0.946 370 F CB 1.352 40.323 39.000 -0.048 0.000 1.199 370 F HN 0.343 nan 8.300 nan 0.000 0.473 371 N N 1.495 120.327 118.700 0.221 0.000 2.558 371 N HA 0.455 5.198 4.740 0.004 0.000 0.285 371 N C -1.337 174.287 175.510 0.190 0.000 1.112 371 N CA -0.466 52.674 53.050 0.150 0.000 0.857 371 N CB 2.016 40.541 38.487 0.064 0.000 1.376 371 N HN 0.706 nan 8.380 nan 0.000 0.526 372 A N 1.391 124.343 122.820 0.220 0.000 2.276 372 A HA 0.525 4.848 4.320 0.004 0.000 0.300 372 A C 0.527 178.094 177.584 -0.028 0.000 1.235 372 A CA -0.343 51.792 52.037 0.164 0.000 0.867 372 A CB 0.067 19.276 19.000 0.349 0.000 1.137 372 A HN 0.444 nan 8.150 nan 0.000 0.527 373 T N 0.029 114.488 114.554 -0.159 0.000 2.770 373 T HA 0.459 4.812 4.350 0.004 0.000 0.283 373 T C 0.343 174.935 174.700 -0.179 0.000 0.988 373 T CA -0.393 61.634 62.100 -0.121 0.000 0.957 373 T CB 0.701 69.513 68.868 -0.095 0.000 0.930 373 T HN 0.524 nan 8.240 nan 0.000 0.443 374 c N 3.608 122.145 118.600 -0.105 0.000 2.709 374 c HA 0.454 5.027 4.570 0.004 0.000 0.504 374 c C 0.544 174.608 174.090 -0.044 0.000 1.338 374 c CA -0.479 55.792 56.329 -0.096 0.000 2.606 374 c CB -0.428 42.039 42.510 -0.072 0.000 3.196 374 c HN 0.782 nan 8.230 nan 0.000 0.538 375 L N 3.378 124.595 121.223 -0.009 0.000 2.257 375 L HA 0.323 4.666 4.340 0.004 0.000 0.290 375 L C -0.641 176.220 176.870 -0.014 0.000 1.044 375 L CA 0.066 54.910 54.840 0.007 0.000 0.810 375 L CB 0.401 42.494 42.059 0.056 0.000 1.193 375 L HN 0.456 nan 8.230 nan 0.000 0.425 376 N N 3.837 122.523 118.700 -0.023 0.000 2.686 376 N HA -0.274 4.469 4.740 0.004 0.000 0.261 376 N C 0.497 175.986 175.510 -0.035 0.000 1.001 376 N CA 1.268 54.300 53.050 -0.031 0.000 0.764 376 N CB -1.351 37.114 38.487 -0.036 0.000 0.898 376 N HN 0.963 nan 8.380 nan 0.000 0.544 377 N N -2.545 116.132 118.700 -0.039 0.000 2.654 377 N HA -0.327 4.416 4.740 0.004 0.000 0.248 377 N C -0.301 175.189 175.510 -0.034 0.000 1.116 377 N CA 1.601 54.627 53.050 -0.041 0.000 0.730 377 N CB -0.869 37.595 38.487 -0.038 0.000 1.040 377 N HN 0.801 nan 8.380 nan 0.000 0.548 378 E N 0.425 120.608 120.200 -0.029 0.000 2.301 378 E HA 0.365 4.717 4.350 0.004 0.000 0.275 378 E C 0.039 176.630 176.600 -0.015 0.000 1.030 378 E CA -0.760 55.628 56.400 -0.021 0.000 0.852 378 E CB 1.089 30.778 29.700 -0.018 0.000 1.060 378 E HN 0.297 nan 8.360 nan 0.000 0.401 379 V N 2.257 122.165 119.914 -0.009 0.000 2.612 379 V HA 0.546 4.669 4.120 0.004 0.000 0.301 379 V C -0.290 175.812 176.094 0.014 0.000 1.046 379 V CA -0.662 61.636 62.300 -0.004 0.000 0.946 379 V CB 1.231 33.050 31.823 -0.005 0.000 1.003 379 V HN 0.553 nan 8.190 nan 0.000 0.459 380 I N 6.007 126.591 120.570 0.023 0.000 2.405 380 I HA 0.433 4.606 4.170 0.004 0.000 0.280 380 I C -2.314 173.835 176.117 0.052 0.000 1.027 380 I CA -1.938 59.386 61.300 0.039 0.000 1.161 380 I CB 1.803 39.832 38.000 0.048 0.000 1.300 380 I HN 0.525 nan 8.210 nan 0.000 0.463 381 P HA 0.114 nan 4.420 nan 0.000 0.271 381 P C 0.438 177.773 177.300 0.058 0.000 1.218 381 P CA 0.259 63.389 63.100 0.050 0.000 0.780 381 P CB 1.005 32.727 31.700 0.036 0.000 0.901 382 G N 1.045 109.889 108.800 0.074 0.000 2.381 382 G HA2 -0.045 3.918 3.960 0.004 0.000 0.281 382 G HA3 -0.045 3.918 3.960 0.004 0.000 0.281 382 G C -0.783 174.152 174.900 0.059 0.000 0.984 382 G CA 0.052 45.195 45.100 0.071 0.000 1.339 382 G HN 0.696 nan 8.290 nan 0.000 0.485 383 L N -0.209 121.068 121.223 0.090 0.000 2.765 383 L HA 0.647 4.989 4.340 0.004 0.000 0.254 383 L C -0.251 176.655 176.870 0.061 0.000 0.939 383 L CA -0.466 54.400 54.840 0.043 0.000 0.949 383 L CB 1.286 43.383 42.059 0.063 0.000 1.521 383 L HN 0.503 nan 8.230 nan 0.000 0.434 384 K N 1.102 121.419 120.400 -0.139 0.000 2.972 384 K HA 0.638 4.960 4.320 0.004 0.000 0.209 384 K C -1.060 175.306 176.600 -0.390 0.000 1.128 384 K CA -0.029 56.024 56.287 -0.389 0.000 1.024 384 K CB 0.725 32.673 32.500 -0.920 0.000 0.754 384 K HN 0.481 nan 8.250 nan 0.000 0.454 385 S N -0.319 115.368 115.700 -0.022 0.000 2.562 385 S HA 0.458 4.931 4.470 0.004 0.000 0.274 385 S C -0.886 173.806 174.600 0.154 0.000 1.160 385 S CA -0.796 57.420 58.200 0.027 0.000 0.933 385 S CB 1.044 64.191 63.200 -0.088 0.000 1.100 385 S HN 0.258 nan 8.310 nan 0.000 0.468 386 c N 3.802 122.514 118.600 0.187 0.000 2.441 386 c HA 0.877 5.450 4.570 0.004 0.000 0.318 386 c C -0.080 174.044 174.090 0.056 0.000 1.222 386 c CA -0.553 55.845 56.329 0.114 0.000 1.474 386 c CB 0.545 43.118 42.510 0.104 0.000 2.125 386 c HN 1.046 nan 8.230 nan 0.000 0.479 387 M N 1.357 120.972 119.600 0.024 0.000 2.796 387 M HA 0.903 5.386 4.480 0.004 0.000 0.303 387 M C 0.639 176.941 176.300 0.003 0.000 1.240 387 M CA 0.416 55.718 55.300 0.004 0.000 0.831 387 M CB 0.597 33.189 32.600 -0.013 0.000 1.750 387 M HN 0.976 nan 8.290 nan 0.000 0.484 388 G N 0.102 108.901 108.800 -0.002 0.000 2.132 388 G HA2 -0.117 3.846 3.960 0.004 0.000 0.234 388 G HA3 -0.117 3.846 3.960 0.004 0.000 0.234 388 G C -0.445 174.462 174.900 0.011 0.000 0.989 388 G CA 0.172 45.273 45.100 0.001 0.000 0.676 388 G HN 0.829 nan 8.290 nan 0.000 0.522 389 L N -0.319 120.910 121.223 0.010 0.000 2.439 389 L HA 0.557 4.899 4.340 0.004 0.000 0.261 389 L C 0.777 177.652 176.870 0.008 0.000 1.153 389 L CA -0.474 54.374 54.840 0.013 0.000 0.808 389 L CB 1.068 43.139 42.059 0.020 0.000 1.126 389 L HN 0.173 nan 8.230 nan 0.000 0.460 390 K N 1.422 121.829 120.400 0.010 0.000 2.207 390 K HA 0.442 4.764 4.320 0.004 0.000 0.255 390 K C -0.861 175.744 176.600 0.007 0.000 0.941 390 K CA -0.919 55.373 56.287 0.009 0.000 0.825 390 K CB 1.480 33.987 32.500 0.012 0.000 1.119 390 K HN 0.304 nan 8.250 nan 0.000 0.430 391 I N 3.286 123.860 120.570 0.006 0.000 2.662 391 I HA 0.076 4.249 4.170 0.004 0.000 0.285 391 I C 1.328 177.449 176.117 0.007 0.000 1.161 391 I CA 1.321 62.626 61.300 0.007 0.000 1.415 391 I CB 0.479 38.491 38.000 0.021 0.000 1.385 391 I HN 1.014 nan 8.210 nan 0.000 0.552 392 G N 3.517 112.313 108.800 -0.007 0.000 2.428 392 G HA2 -0.173 3.790 3.960 0.004 0.000 0.199 392 G HA3 -0.173 3.790 3.960 0.004 0.000 0.199 392 G C 0.046 174.933 174.900 -0.021 0.000 1.005 392 G CA -0.520 44.570 45.100 -0.018 0.000 0.671 392 G HN 0.517 nan 8.290 nan 0.000 0.485 393 D N 1.486 121.879 120.400 -0.011 0.000 2.361 393 D HA 0.520 5.162 4.640 0.004 0.000 0.239 393 D C 0.359 176.649 176.300 -0.017 0.000 1.200 393 D CA 0.915 54.908 54.000 -0.013 0.000 0.915 393 D CB 0.884 41.681 40.800 -0.005 0.000 1.170 393 D HN 0.196 nan 8.370 nan 0.000 0.444 394 T N -0.068 114.471 114.554 -0.026 0.000 2.876 394 T HA 0.546 4.899 4.350 0.004 0.000 0.289 394 T C -0.288 174.377 174.700 -0.059 0.000 1.014 394 T CA -0.687 61.394 62.100 -0.032 0.000 0.986 394 T CB 1.840 70.686 68.868 -0.037 0.000 1.021 394 T HN 0.029 nan 8.240 nan 0.000 0.458 395 V N 1.563 121.429 119.914 -0.080 0.000 2.914 395 V HA 0.815 4.938 4.120 0.004 0.000 0.314 395 V C -0.435 175.469 176.094 -0.317 0.000 1.084 395 V CA -0.674 61.493 62.300 -0.221 0.000 0.963 395 V CB 2.353 34.015 31.823 -0.268 0.000 1.025 395 V HN 0.928 nan 8.190 nan 0.000 0.432 396 S N 2.861 118.283 115.700 -0.465 0.000 2.521 396 S HA 0.834 5.306 4.470 0.004 0.000 0.295 396 S C -1.513 172.746 174.600 -0.568 0.000 1.098 396 S CA -0.359 57.620 58.200 -0.368 0.000 0.999 396 S CB 0.869 63.972 63.200 -0.160 0.000 1.034 396 S HN 0.381 nan 8.310 nan 0.000 0.483 397 F N 2.010 121.968 119.950 0.013 0.000 2.520 397 F HA 0.517 5.047 4.527 0.004 0.000 0.322 397 F C 0.531 176.302 175.800 -0.048 0.000 1.103 397 F CA -0.781 57.229 58.000 0.016 0.000 0.926 397 F CB 2.231 41.278 39.000 0.078 0.000 1.154 397 F HN 0.492 nan 8.300 nan 0.000 0.453 398 S N 4.395 120.144 115.700 0.082 0.000 2.434 398 S HA 0.601 5.074 4.470 0.004 0.000 0.318 398 S C -0.394 174.076 174.600 -0.217 0.000 1.062 398 S CA -0.487 57.668 58.200 -0.076 0.000 1.116 398 S CB -0.494 62.672 63.200 -0.056 0.000 0.977 398 S HN 0.472 nan 8.310 nan 0.000 0.480 399 I N 3.583 123.851 120.570 -0.503 0.000 2.662 399 I HA 0.458 4.630 4.170 0.004 0.000 0.291 399 I C 0.588 176.273 176.117 -0.721 0.000 1.046 399 I CA -0.389 60.420 61.300 -0.818 0.000 1.361 399 I CB 0.878 38.197 38.000 -1.135 0.000 1.429 399 I HN 0.554 nan 8.210 nan 0.000 0.558 400 E N 3.240 123.134 120.200 -0.510 0.000 2.392 400 E HA 0.823 5.175 4.350 0.004 0.000 0.269 400 E C -1.869 174.682 176.600 -0.081 0.000 0.924 400 E CA -1.022 55.260 56.400 -0.197 0.000 0.784 400 E CB 2.479 32.100 29.700 -0.131 0.000 1.292 400 E HN 0.727 nan 8.360 nan 0.000 0.447 401 A N 2.870 125.728 122.820 0.062 0.000 2.520 401 A HA 0.661 4.984 4.320 0.004 0.000 0.298 401 A C -1.466 176.170 177.584 0.088 0.000 1.051 401 A CA -0.659 51.439 52.037 0.103 0.000 0.690 401 A CB 1.879 21.017 19.000 0.231 0.000 1.281 401 A HN 0.456 nan 8.150 nan 0.000 0.402 402 K N 1.083 121.533 120.400 0.082 0.000 2.557 402 K HA 0.570 4.892 4.320 0.004 0.000 0.257 402 K C -1.395 175.264 176.600 0.098 0.000 0.933 402 K CA -0.534 55.803 56.287 0.084 0.000 0.820 402 K CB 2.216 34.750 32.500 0.058 0.000 1.330 402 K HN 1.159 nan 8.250 nan 0.000 0.432 403 V N 0.721 120.710 119.914 0.126 0.000 2.547 403 V HA 0.612 4.734 4.120 0.004 0.000 0.299 403 V C -0.269 175.864 176.094 0.066 0.000 1.040 403 V CA -0.898 61.473 62.300 0.118 0.000 0.913 403 V CB 1.424 33.369 31.823 0.203 0.000 0.992 403 V HN 0.736 nan 8.190 nan 0.000 0.449 404 R N 3.555 124.074 120.500 0.032 0.000 3.235 404 R HA 0.542 4.884 4.340 0.004 0.000 0.232 404 R C 0.637 176.936 176.300 -0.002 0.000 1.475 404 R CA 0.258 56.370 56.100 0.021 0.000 1.405 404 R CB 0.469 30.780 30.300 0.019 0.000 1.266 404 R HN 1.536 nan 8.270 nan 0.000 0.650 405 G N 2.050 110.853 108.800 0.005 0.000 3.129 405 G HA2 -0.258 3.705 3.960 0.004 0.000 0.385 405 G HA3 -0.258 3.705 3.960 0.004 0.000 0.385 405 G C 0.314 175.167 174.900 -0.079 0.000 1.046 405 G CA -0.512 44.580 45.100 -0.014 0.000 0.933 405 G HN 0.829 nan 8.290 nan 0.000 0.424 406 c N 4.159 122.710 118.600 -0.082 0.000 2.437 406 c HA 0.501 5.074 4.570 0.004 0.000 0.399 406 c C 0.160 174.053 174.090 -0.328 0.000 1.478 406 c CA -0.624 55.543 56.329 -0.269 0.000 1.538 406 c CB 0.071 42.548 42.510 -0.054 0.000 2.506 406 c HN 0.869 nan 8.230 nan 0.000 0.603 407 P HA 0.226 nan 4.420 nan 0.000 0.343 407 P C -0.855 176.298 177.300 -0.245 0.000 1.358 407 P CA 0.285 63.175 63.100 -0.349 0.000 0.802 407 P CB 0.416 31.890 31.700 -0.376 0.000 1.886 408 Q N 0.048 119.767 119.800 -0.136 0.000 2.307 408 Q HA 0.295 4.638 4.340 0.004 0.000 0.262 408 Q C -0.398 175.641 176.000 0.067 0.000 0.961 408 Q CA -0.676 55.113 55.803 -0.022 0.000 0.882 408 Q CB 0.812 29.546 28.738 -0.007 0.000 1.264 408 Q HN 0.282 nan 8.270 nan 0.000 0.446 409 E N 1.956 122.237 120.200 0.134 0.000 2.812 409 E HA -0.072 4.281 4.350 0.004 0.000 0.276 409 E C -0.383 176.302 176.600 0.142 0.000 0.946 409 E CA 1.200 57.713 56.400 0.189 0.000 0.971 409 E CB 0.335 30.116 29.700 0.134 0.000 0.960 409 E HN 0.408 nan 8.360 nan 0.000 0.479 410 K N 1.338 121.830 120.400 0.154 0.000 2.870 410 K HA 0.007 4.330 4.320 0.004 0.000 0.290 410 K C 0.243 176.898 176.600 0.093 0.000 1.070 410 K CA -0.473 55.879 56.287 0.108 0.000 0.843 410 K CB 0.622 33.190 32.500 0.113 0.000 1.475 410 K HN 0.304 nan 8.250 nan 0.000 0.359 411 E N 1.795 122.031 120.200 0.060 0.000 2.049 411 E HA -0.127 4.225 4.350 0.004 0.000 0.198 411 E C -0.818 175.808 176.600 0.044 0.000 1.007 411 E CA 2.130 58.550 56.400 0.033 0.000 0.809 411 E CB -0.092 29.623 29.700 0.026 0.000 0.749 411 E HN 0.471 nan 8.360 nan 0.000 0.450 412 K N 0.074 120.527 120.400 0.088 0.000 5.230 412 K HA -0.140 4.182 4.320 0.004 0.000 0.331 412 K C -1.146 175.538 176.600 0.139 0.000 0.863 412 K CA 0.533 56.903 56.287 0.139 0.000 1.030 412 K CB -1.475 31.147 32.500 0.203 0.000 1.845 412 K HN 0.055 nan 8.250 nan 0.000 0.404 413 S N 2.441 118.211 115.700 0.117 0.000 2.498 413 S HA 0.650 5.122 4.470 0.004 0.000 0.317 413 S C -0.218 174.465 174.600 0.137 0.000 1.090 413 S CA -1.022 57.208 58.200 0.050 0.000 1.089 413 S CB 0.532 63.719 63.200 -0.022 0.000 0.997 413 S HN 0.402 nan 8.310 nan 0.000 0.470 414 F N 0.317 120.273 119.950 0.010 0.000 2.629 414 F HA 0.912 5.442 4.527 0.004 0.000 0.386 414 F C 0.083 175.902 175.800 0.031 0.000 1.135 414 F CA -0.923 57.093 58.000 0.026 0.000 1.116 414 F CB 0.546 39.571 39.000 0.041 0.000 1.426 414 F HN 0.277 nan 8.300 nan 0.000 0.501 415 T N 0.981 115.696 114.554 0.267 0.000 2.916 415 T HA 0.716 5.069 4.350 0.004 0.000 0.292 415 T C -1.032 173.805 174.700 0.229 0.000 1.055 415 T CA -0.581 61.596 62.100 0.128 0.000 1.009 415 T CB 1.919 70.844 68.868 0.095 0.000 1.118 415 T HN 0.540 nan 8.240 nan 0.000 0.497 416 I N 2.330 122.986 120.570 0.144 0.000 2.586 416 I HA 0.470 4.642 4.170 0.004 0.000 0.288 416 I C -0.825 175.350 176.117 0.096 0.000 1.147 416 I CA -0.839 60.558 61.300 0.163 0.000 1.047 416 I CB 1.894 40.028 38.000 0.223 0.000 1.244 416 I HN 0.629 nan 8.210 nan 0.000 0.429 417 K N 4.648 125.078 120.400 0.050 0.000 2.579 417 K HA 0.695 5.018 4.320 0.004 0.000 0.284 417 K C -3.347 173.237 176.600 -0.027 0.000 0.990 417 K CA -1.884 54.429 56.287 0.044 0.000 0.880 417 K CB 2.079 34.615 32.500 0.061 0.000 1.488 417 K HN 0.012 nan 8.250 nan 0.000 0.425 418 P HA 0.056 nan 4.420 nan 0.000 0.278 418 P C -0.525 176.588 177.300 -0.311 0.000 1.238 418 P CA -0.833 62.146 63.100 -0.202 0.000 0.794 418 P CB 0.923 32.516 31.700 -0.179 0.000 0.955 419 V N 0.315 120.004 119.914 -0.375 0.000 2.479 419 V HA 0.512 4.634 4.120 0.004 0.000 0.281 419 V C 1.247 177.111 176.094 -0.383 0.000 1.031 419 V CA 0.724 62.842 62.300 -0.303 0.000 1.038 419 V CB -0.489 31.186 31.823 -0.247 0.000 0.981 419 V HN 0.957 nan 8.190 nan 0.000 0.478 420 G N 3.570 112.247 108.800 -0.205 0.000 2.232 420 G HA2 -0.207 3.756 3.960 0.004 0.000 0.226 420 G HA3 -0.207 3.756 3.960 0.004 0.000 0.226 420 G C -0.258 174.719 174.900 0.127 0.000 0.996 420 G CA 0.071 45.109 45.100 -0.104 0.000 0.626 420 G HN 0.746 nan 8.290 nan 0.000 0.509 421 F N 1.118 121.067 119.950 -0.002 0.000 2.396 421 F HA 0.660 5.189 4.527 0.004 0.000 0.343 421 F C 1.276 177.091 175.800 0.024 0.000 1.104 421 F CA -1.078 56.941 58.000 0.032 0.000 1.161 421 F CB 1.828 40.841 39.000 0.022 0.000 1.146 421 F HN 0.092 nan 8.300 nan 0.000 0.522 422 K N 1.185 121.733 120.400 0.246 0.000 2.103 422 K HA -0.059 4.263 4.320 0.004 0.000 0.204 422 K C -0.048 176.621 176.600 0.116 0.000 1.052 422 K CA 0.983 57.354 56.287 0.141 0.000 0.945 422 K CB -0.093 32.481 32.500 0.123 0.000 0.722 422 K HN 0.497 nan 8.250 nan 0.000 0.443 423 D N 1.244 121.712 120.400 0.114 0.000 2.425 423 D HA 0.049 4.692 4.640 0.004 0.000 0.247 423 D C -0.410 175.951 176.300 0.103 0.000 1.147 423 D CA 0.492 54.535 54.000 0.072 0.000 0.879 423 D CB 1.213 42.017 40.800 0.007 0.000 1.179 423 D HN 0.371 nan 8.370 nan 0.000 0.456 424 S N 1.014 116.756 115.700 0.069 0.000 2.579 424 S HA 0.454 4.927 4.470 0.004 0.000 0.272 424 S C -0.979 173.648 174.600 0.045 0.000 1.141 424 S CA -1.094 57.147 58.200 0.068 0.000 0.843 424 S CB 1.855 65.089 63.200 0.058 0.000 1.122 424 S HN 0.258 nan 8.310 nan 0.000 0.468 425 L N 1.881 123.135 121.223 0.052 0.000 2.255 425 L HA 0.626 4.969 4.340 0.004 0.000 0.289 425 L C -1.459 175.389 176.870 -0.037 0.000 1.046 425 L CA -0.770 54.087 54.840 0.029 0.000 0.816 425 L CB -0.112 42.001 42.059 0.090 0.000 1.197 425 L HN 0.676 nan 8.230 nan 0.000 0.427 426 I N 6.438 126.959 120.570 -0.082 0.000 2.301 426 I HA 0.238 4.410 4.170 0.004 0.000 0.292 426 I C -0.173 175.784 176.117 -0.266 0.000 1.046 426 I CA -0.044 61.166 61.300 -0.152 0.000 1.282 426 I CB 1.165 39.106 38.000 -0.099 0.000 1.409 426 I HN 0.250 nan 8.210 nan 0.000 0.484 427 V N 7.069 126.692 119.914 -0.485 0.000 2.318 427 V HA 0.280 4.403 4.120 0.004 0.000 0.271 427 V C 0.097 175.855 176.094 -0.560 0.000 1.030 427 V CA -0.727 61.178 62.300 -0.658 0.000 0.844 427 V CB 0.563 31.743 31.823 -1.073 0.000 1.015 427 V HN 0.644 nan 8.190 nan 0.000 0.460 428 Q N 3.521 123.124 119.800 -0.329 0.000 2.322 428 Q HA 0.542 4.885 4.340 0.004 0.000 0.256 428 Q C -0.561 175.318 176.000 -0.202 0.000 0.960 428 Q CA -0.301 55.380 55.803 -0.202 0.000 0.934 428 Q CB 2.402 31.050 28.738 -0.149 0.000 1.200 428 Q HN 0.565 nan 8.270 nan 0.000 0.435 429 V N 3.267 123.092 119.914 -0.149 0.000 2.459 429 V HA 0.580 4.703 4.120 0.004 0.000 0.295 429 V C -0.819 175.012 176.094 -0.437 0.000 1.029 429 V CA -0.009 62.132 62.300 -0.264 0.000 0.874 429 V CB 1.909 33.631 31.823 -0.169 0.000 0.985 429 V HN 0.857 nan 8.190 nan 0.000 0.438 430 T N 6.551 120.782 114.554 -0.539 0.000 2.907 430 T HA 0.682 5.035 4.350 0.004 0.000 0.292 430 T C -1.137 173.193 174.700 -0.616 0.000 1.043 430 T CA -0.168 61.649 62.100 -0.472 0.000 1.003 430 T CB 1.521 70.279 68.868 -0.182 0.000 1.084 430 T HN 0.418 nan 8.240 nan 0.000 0.483 431 F N 0.816 120.786 119.950 0.032 0.000 2.477 431 F HA 0.346 4.875 4.527 0.004 0.000 0.335 431 F C 0.243 176.075 175.800 0.053 0.000 1.130 431 F CA -1.121 56.903 58.000 0.040 0.000 0.948 431 F CB 1.177 40.202 39.000 0.043 0.000 1.154 431 F HN 0.389 nan 8.300 nan 0.000 0.439 432 D N 2.867 123.399 120.400 0.220 0.000 2.402 432 D HA 0.190 4.832 4.640 0.004 0.000 0.235 432 D C 0.154 176.600 176.300 0.243 0.000 1.226 432 D CA 0.270 54.396 54.000 0.209 0.000 0.918 432 D CB 1.055 41.988 40.800 0.221 0.000 1.043 432 D HN 0.634 nan 8.370 nan 0.000 0.506 433 c N 1.548 120.257 118.600 0.181 0.000 2.553 433 c HA 0.061 4.634 4.570 0.004 0.000 0.447 433 c C 0.849 174.982 174.090 0.073 0.000 1.351 433 c CA -0.200 56.208 56.329 0.131 0.000 2.354 433 c CB -0.214 42.352 42.510 0.094 0.000 2.905 433 c HN 0.506 nan 8.230 nan 0.000 0.554 533 G N 0.681 109.479 108.800 -0.005 0.000 2.976 533 G HA2 0.606 4.569 3.960 0.004 0.000 0.276 533 G HA3 0.606 4.569 3.960 0.004 0.000 0.276 533 G C -1.680 173.220 174.900 0.000 0.000 1.207 533 G CA -0.336 44.762 45.100 -0.004 0.000 0.803 533 G HN 0.089 nan 8.290 nan 0.000 0.572 534 E N 0.443 120.644 120.200 0.002 0.000 2.409 534 E HA 0.206 4.558 4.350 0.004 0.000 0.259 534 E C 0.509 177.114 176.600 0.009 0.000 0.932 534 E CA -0.360 56.044 56.400 0.007 0.000 0.809 534 E CB 1.837 31.543 29.700 0.011 0.000 1.341 534 E HN 0.390 nan 8.360 nan 0.000 0.405 535 M N 0.705 120.311 119.600 0.009 0.000 2.629 535 M HA -0.103 4.379 4.480 0.004 0.000 0.257 535 M C 2.202 178.512 176.300 0.016 0.000 1.071 535 M CA 0.698 56.004 55.300 0.011 0.000 1.077 535 M CB -0.480 32.127 32.600 0.013 0.000 1.423 535 M HN 0.601 nan 8.290 nan 0.000 0.508 536 c N -0.690 117.921 118.600 0.019 0.000 2.413 536 c HA -0.040 4.532 4.570 0.004 0.000 0.292 536 c C 1.649 175.747 174.090 0.014 0.000 1.435 536 c CA -0.283 56.060 56.329 0.023 0.000 1.791 536 c CB -1.341 41.182 42.510 0.022 0.000 1.784 536 c HN 0.338 nan 8.230 nan 0.000 0.548 537 S N -0.165 115.544 115.700 0.015 0.000 2.596 537 S HA 0.582 5.055 4.470 0.004 0.000 0.262 537 S C 1.262 175.862 174.600 0.000 0.000 1.218 537 S CA 0.420 58.633 58.200 0.021 0.000 0.998 537 S CB 0.795 64.031 63.200 0.059 0.000 1.060 537 S HN 0.984 nan 8.310 nan 0.000 0.552 538 G N -1.722 107.101 108.800 0.038 0.000 4.111 538 G HA2 0.216 4.179 3.960 0.004 0.000 0.216 538 G HA3 0.216 4.179 3.960 0.004 0.000 0.216 538 G C -0.019 174.947 174.900 0.109 0.000 0.822 538 G CA 0.279 45.409 45.100 0.049 0.000 0.845 538 G HN 0.744 nan 8.290 nan 0.000 0.533 539 H N -1.167 117.868 119.070 -0.058 0.000 1.635 539 H HA 0.249 4.808 4.556 0.004 0.000 0.093 539 H C 1.132 176.393 175.328 -0.112 0.000 0.999 539 H CA 1.681 57.682 56.048 -0.078 0.000 1.853 539 H CB -0.894 28.827 29.762 -0.068 0.000 2.240 539 H HN 2.005 nan 8.280 nan 0.000 0.933 540 G N 1.311 109.935 108.800 -0.292 0.000 2.438 540 G HA2 0.013 3.976 3.960 0.004 0.000 0.272 540 G HA3 0.013 3.976 3.960 0.004 0.000 0.272 540 G C 0.369 175.009 174.900 -0.432 0.000 0.991 540 G CA 1.527 46.430 45.100 -0.327 0.000 1.348 540 G HN 1.101 nan 8.290 nan 0.000 0.483 541 Q N -2.998 116.504 119.800 -0.497 0.000 2.261 541 Q HA -0.264 4.079 4.340 0.004 0.000 0.155 541 Q C 1.630 177.461 176.000 -0.280 0.000 0.598 541 Q CA 1.985 57.499 55.803 -0.481 0.000 1.376 541 Q CB -2.102 26.124 28.738 -0.854 0.000 1.356 541 Q HN 1.929 nan 8.270 nan 0.000 0.947 542 c N 1.324 119.792 118.600 -0.221 0.000 2.651 542 c HA 0.494 5.066 4.570 0.004 0.000 0.410 542 c C 1.402 175.439 174.090 -0.088 0.000 1.372 542 c CA 0.278 56.538 56.329 -0.114 0.000 1.707 542 c CB -0.270 42.192 42.510 -0.080 0.000 2.501 542 c HN 0.505 nan 8.230 nan 0.000 0.598 543 S N 3.539 119.209 115.700 -0.050 0.000 2.389 543 S HA 0.504 4.976 4.470 0.004 0.000 0.230 543 S C 0.159 174.755 174.600 -0.007 0.000 1.197 543 S CA -0.390 57.791 58.200 -0.030 0.000 1.092 543 S CB 0.254 63.442 63.200 -0.021 0.000 1.050 543 S HN 0.946 nan 8.310 nan 0.000 0.466 544 c N -1.484 117.117 118.600 0.001 0.000 3.235 544 c HA 0.747 5.320 4.570 0.004 0.000 0.351 544 c C 1.492 175.590 174.090 0.014 0.000 1.520 544 c CA 0.557 56.892 56.329 0.009 0.000 1.474 544 c CB 0.976 43.491 42.510 0.009 0.000 2.019 544 c HN 1.077 nan 8.230 nan 0.000 0.446 545 G N 0.841 109.650 108.800 0.015 0.000 2.659 545 G HA2 -0.182 3.781 3.960 0.004 0.000 0.212 545 G HA3 -0.182 3.781 3.960 0.004 0.000 0.212 545 G C 0.052 174.965 174.900 0.021 0.000 1.226 545 G CA 1.135 46.244 45.100 0.016 0.000 0.739 545 G HN 0.731 nan 8.290 nan 0.000 0.528 546 D N -2.002 118.415 120.400 0.028 0.000 2.715 546 D HA 0.307 4.950 4.640 0.004 0.000 0.418 546 D C -0.201 176.139 176.300 0.067 0.000 1.290 546 D CA 1.259 55.285 54.000 0.043 0.000 1.005 546 D CB 0.162 40.982 40.800 0.034 0.000 1.631 546 D HN 1.403 nan 8.370 nan 0.000 0.375 547 c N 1.393 120.021 118.600 0.047 0.000 3.344 547 c HA 0.026 4.599 4.570 0.004 0.000 0.332 547 c C -1.393 172.728 174.090 0.051 0.000 0.838 547 c CA -0.574 55.781 56.329 0.044 0.000 2.981 547 c CB -2.103 40.437 42.510 0.050 0.000 1.421 547 c HN 0.360 nan 8.230 nan 0.000 0.507 548 L N 5.693 126.934 121.223 0.031 0.000 2.401 548 L HA 0.715 5.057 4.340 0.004 0.000 0.263 548 L C 0.700 177.590 176.870 0.034 0.000 1.004 548 L CA -0.391 54.473 54.840 0.039 0.000 0.881 548 L CB 0.026 42.105 42.059 0.034 0.000 1.219 548 L HN 0.576 nan 8.230 nan 0.000 0.441 549 c N 0.858 119.488 118.600 0.050 0.000 2.812 549 c HA 0.062 4.634 4.570 0.004 0.000 0.395 549 c C 1.074 175.222 174.090 0.096 0.000 1.256 549 c CA -0.065 56.301 56.329 0.060 0.000 1.962 549 c CB -0.757 41.833 42.510 0.134 0.000 2.701 549 c HN 0.813 nan 8.230 nan 0.000 0.702 550 D N 0.098 120.578 120.400 0.135 0.000 2.440 550 D HA 0.321 4.963 4.640 0.004 0.000 0.269 550 D C 0.097 176.543 176.300 0.244 0.000 1.249 550 D CA -0.070 54.038 54.000 0.180 0.000 1.055 550 D CB 0.229 41.148 40.800 0.198 0.000 1.104 550 D HN 0.605 nan 8.370 nan 0.000 0.561 551 S N -0.195 115.615 115.700 0.184 0.000 2.572 551 S HA 0.137 4.610 4.470 0.004 0.000 0.279 551 S C -0.307 174.339 174.600 0.076 0.000 1.341 551 S CA -0.180 58.085 58.200 0.108 0.000 1.043 551 S CB 0.237 63.470 63.200 0.055 0.000 0.887 551 S HN 0.529 nan 8.310 nan 0.000 0.516 552 D N -0.655 119.719 120.400 -0.043 0.000 2.945 552 D HA -0.154 4.488 4.640 0.004 0.000 0.225 552 D C -1.322 174.636 176.300 -0.571 0.000 1.158 552 D CA 1.311 55.150 54.000 -0.268 0.000 0.805 552 D CB -1.244 39.352 40.800 -0.341 0.000 1.098 552 D HN 0.589 nan 8.370 nan 0.000 0.426 553 W N -1.066 120.247 121.300 0.022 0.000 3.256 553 W HA 0.562 5.225 4.660 0.004 0.000 0.324 553 W C -0.001 176.537 176.519 0.033 0.000 1.196 553 W CA -0.529 56.830 57.345 0.024 0.000 1.206 553 W CB 1.609 31.078 29.460 0.015 0.000 1.385 553 W HN -0.065 nan 8.180 nan 0.000 0.522 554 T N -0.335 114.405 114.554 0.310 0.000 2.778 554 T HA 0.912 5.265 4.350 0.004 0.000 0.293 554 T C -0.010 174.815 174.700 0.208 0.000 1.144 554 T CA -0.335 61.886 62.100 0.202 0.000 1.010 554 T CB 1.324 70.269 68.868 0.129 0.000 1.325 554 T HN 1.602 nan 8.240 nan 0.000 0.515 555 G N -0.660 108.241 108.800 0.168 0.000 2.690 555 G HA2 -0.134 3.828 3.960 0.004 0.000 0.686 555 G HA3 -0.134 3.828 3.960 0.004 0.000 0.686 555 G C -0.065 174.955 174.900 0.200 0.000 1.277 555 G CA -0.026 45.187 45.100 0.189 0.000 0.799 555 G HN 1.228 nan 8.290 nan 0.000 0.613 556 Y N 0.288 120.592 120.300 0.007 0.000 2.097 556 Y HA -0.212 4.341 4.550 0.004 0.000 0.282 556 Y C 2.710 178.486 175.900 -0.206 0.000 1.152 556 Y CA 2.466 60.465 58.100 -0.168 0.000 1.136 556 Y CB -0.090 38.155 38.460 -0.357 0.000 0.975 556 Y HN 0.600 nan 8.280 nan 0.000 0.498 557 Y N -1.321 118.915 120.300 -0.106 0.000 2.457 557 Y HA 0.039 4.592 4.550 0.004 0.000 0.292 557 Y C 1.408 177.245 175.900 -0.105 0.000 1.125 557 Y CA 0.504 58.472 58.100 -0.220 0.000 1.254 557 Y CB -0.267 38.081 38.460 -0.188 0.000 1.012 557 Y HN 0.260 nan 8.280 nan 0.000 0.555 558 c N 0.959 119.642 118.600 0.138 0.000 4.609 558 c HA -0.185 4.388 4.570 0.004 0.000 0.284 558 c C 1.484 175.639 174.090 0.108 0.000 1.186 558 c CA -0.180 56.209 56.329 0.100 0.000 2.172 558 c CB -2.324 40.160 42.510 -0.043 0.000 1.320 558 c HN 0.600 nan 8.230 nan 0.000 0.721 559 N N 0.256 119.061 118.700 0.175 0.000 2.207 559 N HA -0.011 4.732 4.740 0.004 0.000 0.182 559 N C 1.121 176.830 175.510 0.332 0.000 1.020 559 N CA 1.103 54.258 53.050 0.176 0.000 0.858 559 N CB -0.107 38.452 38.487 0.119 0.000 0.991 559 N HN 0.761 nan 8.380 nan 0.000 0.427 560 c N 2.182 120.957 118.600 0.291 0.000 2.702 560 c HA 0.218 4.790 4.570 0.004 0.000 0.411 560 c C 0.788 175.030 174.090 0.253 0.000 1.286 560 c CA 0.192 56.666 56.329 0.242 0.000 1.979 560 c CB -0.482 42.130 42.510 0.170 0.000 2.728 560 c HN 0.431 nan 8.230 nan 0.000 0.652 561 T N 1.747 116.327 114.554 0.045 0.000 2.910 561 T HA 0.492 4.844 4.350 0.004 0.000 0.287 561 T C 0.813 175.429 174.700 -0.141 0.000 1.050 561 T CA 0.085 62.062 62.100 -0.204 0.000 1.011 561 T CB 1.530 70.211 68.868 -0.312 0.000 1.195 561 T HN 0.725 nan 8.240 nan 0.000 0.540 562 T N -2.132 112.292 114.554 -0.216 0.000 2.990 562 T HA 0.195 4.547 4.350 0.004 0.000 0.250 562 T C 0.582 175.212 174.700 -0.117 0.000 1.041 562 T CA -0.408 61.621 62.100 -0.119 0.000 1.010 562 T CB -0.073 68.735 68.868 -0.100 0.000 1.003 562 T HN 0.406 nan 8.240 nan 0.000 0.499 563 R N 2.474 122.873 120.500 -0.169 0.000 2.484 563 R HA 0.269 4.612 4.340 0.004 0.000 0.293 563 R C 1.170 177.414 176.300 -0.092 0.000 1.023 563 R CA 0.685 56.700 56.100 -0.140 0.000 1.037 563 R CB 0.251 30.452 30.300 -0.166 0.000 0.951 563 R HN 0.462 nan 8.270 nan 0.000 0.418 564 T N -2.934 111.571 114.554 -0.082 0.000 3.054 564 T HA -0.055 4.298 4.350 0.004 0.000 0.255 564 T C 1.136 175.803 174.700 -0.055 0.000 1.035 564 T CA 0.029 62.095 62.100 -0.057 0.000 0.941 564 T CB 0.091 68.929 68.868 -0.050 0.000 1.026 564 T HN 0.668 nan 8.240 nan 0.000 0.533 565 D N 1.810 122.170 120.400 -0.067 0.000 2.219 565 D HA -0.127 4.516 4.640 0.004 0.000 0.205 565 D C 1.230 177.506 176.300 -0.041 0.000 0.970 565 D CA 1.013 54.978 54.000 -0.057 0.000 0.851 565 D CB -0.687 40.073 40.800 -0.066 0.000 0.943 565 D HN 0.333 nan 8.370 nan 0.000 0.488 566 T N -0.316 114.216 114.554 -0.038 0.000 3.118 566 T HA 0.015 4.368 4.350 0.004 0.000 0.260 566 T C 1.519 176.210 174.700 -0.015 0.000 1.139 566 T CA 0.363 62.450 62.100 -0.022 0.000 1.085 566 T CB -0.104 68.752 68.868 -0.019 0.000 0.934 566 T HN 0.334 nan 8.240 nan 0.000 0.518 567 c N 0.835 119.424 118.600 -0.019 0.000 3.183 567 c HA 0.450 5.022 4.570 0.004 0.000 0.285 567 c C 0.890 174.970 174.090 -0.016 0.000 1.313 567 c CA -0.946 55.376 56.329 -0.012 0.000 1.711 567 c CB -0.822 41.682 42.510 -0.010 0.000 2.135 567 c HN 0.412 nan 8.230 nan 0.000 0.651 568 M N 2.425 122.012 119.600 -0.023 0.000 2.219 568 M HA 0.171 4.654 4.480 0.004 0.000 0.307 568 M C 0.787 177.076 176.300 -0.019 0.000 1.116 568 M CA 1.084 56.369 55.300 -0.025 0.000 1.181 568 M CB 0.537 33.119 32.600 -0.030 0.000 1.410 568 M HN 0.521 nan 8.290 nan 0.000 0.454 569 S N -0.387 115.302 115.700 -0.019 0.000 2.810 569 S HA 0.413 4.886 4.470 0.004 0.000 0.315 569 S C 0.854 175.445 174.600 -0.015 0.000 1.138 569 S CA -0.240 57.951 58.200 -0.016 0.000 0.889 569 S CB 1.300 64.490 63.200 -0.017 0.000 1.236 569 S HN 0.627 nan 8.310 nan 0.000 0.548 570 S N 1.425 117.117 115.700 -0.014 0.000 2.359 570 S HA -0.217 4.255 4.470 0.004 0.000 0.222 570 S C 1.730 176.325 174.600 -0.009 0.000 1.038 570 S CA 2.469 60.663 58.200 -0.010 0.000 1.051 570 S CB -1.330 61.863 63.200 -0.012 0.000 0.944 570 S HN 0.879 nan 8.310 nan 0.000 0.433 571 N N -0.266 118.427 118.700 -0.012 0.000 2.354 571 N HA 0.236 4.979 4.740 0.004 0.000 0.179 571 N C 1.326 176.825 175.510 -0.018 0.000 1.021 571 N CA 1.485 54.528 53.050 -0.012 0.000 0.887 571 N CB -0.404 38.075 38.487 -0.015 0.000 0.974 571 N HN 0.537 nan 8.380 nan 0.000 0.437 572 G N -0.279 108.508 108.800 -0.022 0.000 2.612 572 G HA2 -0.200 3.763 3.960 0.004 0.000 0.200 572 G HA3 -0.200 3.763 3.960 0.004 0.000 0.200 572 G C -0.186 174.696 174.900 -0.029 0.000 1.053 572 G CA -0.091 44.993 45.100 -0.026 0.000 0.707 572 G HN 0.301 nan 8.290 nan 0.000 0.497 573 L N 2.273 123.475 121.223 -0.035 0.000 2.559 573 L HA 0.322 4.665 4.340 0.004 0.000 0.282 573 L C 1.046 177.901 176.870 -0.025 0.000 1.232 573 L CA -0.302 54.515 54.840 -0.038 0.000 0.885 573 L CB 0.689 42.713 42.059 -0.058 0.000 1.131 573 L HN 0.473 nan 8.230 nan 0.000 0.498 574 L N 5.388 126.600 121.223 -0.018 0.000 2.534 574 L HA -0.016 4.327 4.340 0.004 0.000 0.271 574 L C 0.420 177.287 176.870 -0.004 0.000 1.178 574 L CA -0.381 54.453 54.840 -0.010 0.000 0.907 574 L CB 0.004 42.062 42.059 -0.003 0.000 1.164 574 L HN 0.992 nan 8.230 nan 0.000 0.482 575 c N 3.239 121.837 118.600 -0.003 0.000 4.167 575 c HA -0.207 4.366 4.570 0.004 0.000 0.302 575 c C 1.542 175.633 174.090 0.001 0.000 1.384 575 c CA 0.584 56.914 56.329 0.002 0.000 2.041 575 c CB -3.359 39.158 42.510 0.011 0.000 1.303 575 c HN 1.174 nan 8.230 nan 0.000 0.718 576 S N -2.449 113.247 115.700 -0.007 0.000 3.002 576 S HA -0.300 4.173 4.470 0.004 0.000 0.289 576 S C 1.772 176.375 174.600 0.005 0.000 1.309 576 S CA 2.193 60.388 58.200 -0.008 0.000 1.195 576 S CB -1.326 61.866 63.200 -0.014 0.000 1.433 576 S HN 2.624 nan 8.310 nan 0.000 0.711 577 G N 0.083 108.886 108.800 0.005 0.000 2.176 577 G HA2 -0.342 3.621 3.960 0.004 0.000 0.253 577 G HA3 -0.342 3.621 3.960 0.004 0.000 0.253 577 G C 0.477 175.406 174.900 0.047 0.000 0.979 577 G CA 0.600 45.709 45.100 0.015 0.000 0.641 577 G HN 0.626 nan 8.290 nan 0.000 0.530 578 R N 0.207 120.734 120.500 0.045 0.000 2.334 578 R HA 0.456 4.799 4.340 0.004 0.000 0.212 578 R C 1.213 177.537 176.300 0.040 0.000 0.897 578 R CA 0.665 56.796 56.100 0.052 0.000 1.056 578 R CB 0.825 31.156 30.300 0.053 0.000 1.046 578 R HN 0.576 nan 8.270 nan 0.000 0.513 579 G N 0.762 109.582 108.800 0.033 0.000 2.645 579 G HA2 0.371 4.334 3.960 0.004 0.000 0.292 579 G HA3 0.371 4.334 3.960 0.004 0.000 0.292 579 G C -1.752 173.164 174.900 0.028 0.000 1.415 579 G CA -0.876 44.243 45.100 0.031 0.000 0.785 579 G HN 0.057 nan 8.290 nan 0.000 0.483 580 K N -1.550 118.867 120.400 0.028 0.000 2.259 580 K HA 0.659 4.981 4.320 0.004 0.000 0.249 580 K C -0.691 175.923 176.600 0.023 0.000 0.942 580 K CA -0.758 55.545 56.287 0.025 0.000 0.816 580 K CB 1.996 34.513 32.500 0.027 0.000 1.155 580 K HN 0.520 nan 8.250 nan 0.000 0.428 581 c N 2.207 120.818 118.600 0.018 0.000 2.576 581 c HA 0.224 4.797 4.570 0.004 0.000 0.401 581 c C -0.354 173.748 174.090 0.019 0.000 1.314 581 c CA 0.181 56.518 56.329 0.014 0.000 1.855 581 c CB -0.970 41.542 42.510 0.004 0.000 2.537 581 c HN 0.968 nan 8.230 nan 0.000 0.578 582 E N 3.845 124.058 120.200 0.022 0.000 2.316 582 E HA 0.366 4.719 4.350 0.004 0.000 0.254 582 E C -0.380 176.239 176.600 0.032 0.000 0.902 582 E CA -0.410 56.008 56.400 0.030 0.000 0.801 582 E CB 0.728 30.449 29.700 0.035 0.000 1.270 582 E HN 0.939 nan 8.360 nan 0.000 0.414 583 c N 3.879 122.498 118.600 0.031 0.000 3.442 583 c HA -0.147 4.425 4.570 0.004 0.000 0.288 583 c C 1.278 175.378 174.090 0.018 0.000 1.238 583 c CA 0.627 56.977 56.329 0.035 0.000 2.320 583 c CB -2.323 40.230 42.510 0.070 0.000 1.459 583 c HN 1.212 nan 8.230 nan 0.000 0.544 584 G N 0.692 109.486 108.800 -0.011 0.000 2.390 584 G HA2 -0.006 3.957 3.960 0.004 0.000 0.299 584 G HA3 -0.006 3.957 3.960 0.004 0.000 0.299 584 G C -0.030 174.870 174.900 0.000 0.000 1.002 584 G CA 1.048 46.135 45.100 -0.021 0.000 0.979 584 G HN 2.144 nan 8.290 nan 0.000 0.513 585 S N -1.684 114.022 115.700 0.010 0.000 2.561 585 S HA 0.370 4.842 4.470 0.004 0.000 0.292 585 S C 0.442 175.056 174.600 0.022 0.000 1.107 585 S CA -0.173 58.037 58.200 0.018 0.000 0.969 585 S CB -0.001 63.215 63.200 0.026 0.000 1.150 585 S HN 0.880 nan 8.310 nan 0.000 0.451 586 c N 3.273 121.886 118.600 0.021 0.000 2.692 586 c HA 0.374 4.947 4.570 0.004 0.000 0.409 586 c C 0.471 174.580 174.090 0.032 0.000 1.284 586 c CA -0.206 56.138 56.329 0.024 0.000 1.909 586 c CB -0.464 42.060 42.510 0.023 0.000 2.713 586 c HN 0.632 nan 8.230 nan 0.000 0.649 587 V N 2.681 122.615 119.914 0.033 0.000 2.445 587 V HA 0.189 4.312 4.120 0.004 0.000 0.283 587 V C -0.112 176.005 176.094 0.039 0.000 1.014 587 V CA -0.515 61.808 62.300 0.038 0.000 0.852 587 V CB 0.854 32.698 31.823 0.035 0.000 1.021 587 V HN 1.120 nan 8.190 nan 0.000 0.435 588 c N 5.584 124.211 118.600 0.046 0.000 2.648 588 c HA 0.319 4.892 4.570 0.004 0.000 0.419 588 c C 1.267 175.384 174.090 0.045 0.000 1.352 588 c CA -0.564 55.793 56.329 0.046 0.000 1.816 588 c CB -0.646 41.898 42.510 0.056 0.000 2.598 588 c HN 0.726 nan 8.230 nan 0.000 0.598 589 I N 2.872 123.466 120.570 0.040 0.000 2.293 589 I HA 0.032 4.205 4.170 0.004 0.000 0.280 589 I C 1.220 177.362 176.117 0.041 0.000 1.075 589 I CA 0.332 61.654 61.300 0.037 0.000 1.702 589 I CB -0.688 37.332 38.000 0.033 0.000 1.477 589 I HN 0.756 nan 8.210 nan 0.000 0.733 590 Q N 4.653 124.482 119.800 0.048 0.000 3.128 590 Q HA -0.119 4.223 4.340 0.004 0.000 0.332 590 Q C -1.517 174.516 176.000 0.056 0.000 1.236 590 Q CA -0.270 55.569 55.803 0.058 0.000 1.163 590 Q CB 0.351 29.130 28.738 0.069 0.000 1.132 590 Q HN 0.410 nan 8.270 nan 0.000 0.454 591 P HA 0.192 nan 4.420 nan 0.000 0.244 591 P C -0.157 177.182 177.300 0.065 0.000 1.632 591 P CA 0.427 63.561 63.100 0.058 0.000 0.944 591 P CB 0.316 32.058 31.700 0.070 0.000 1.569 592 G N -0.295 108.549 108.800 0.074 0.000 2.167 592 G HA2 -0.138 3.824 3.960 0.004 0.000 0.194 592 G HA3 -0.138 3.824 3.960 0.004 0.000 0.194 592 G C 0.112 175.077 174.900 0.109 0.000 1.027 592 G CA -0.012 45.146 45.100 0.096 0.000 0.717 592 G HN 0.538 nan 8.290 nan 0.000 0.501 593 S N -0.578 115.173 115.700 0.084 0.000 2.648 593 S HA 0.989 5.462 4.470 0.004 0.000 0.305 593 S C -0.439 174.212 174.600 0.086 0.000 1.094 593 S CA -0.156 58.029 58.200 -0.026 0.000 0.983 593 S CB 2.653 65.821 63.200 -0.054 0.000 1.101 593 S HN 1.735 nan 8.310 nan 0.000 0.514 594 Y N -2.348 117.963 120.300 0.019 0.000 2.725 594 Y HA 0.866 5.418 4.550 0.004 0.000 0.333 594 Y C -0.185 175.723 175.900 0.012 0.000 1.242 594 Y CA -0.595 57.514 58.100 0.015 0.000 1.059 594 Y CB 0.653 39.121 38.460 0.013 0.000 1.306 594 Y HN 1.551 nan 8.280 nan 0.000 0.454 595 G N 0.636 109.545 108.800 0.182 0.000 2.402 595 G HA2 0.023 3.986 3.960 0.004 0.000 0.666 595 G HA3 0.023 3.986 3.960 0.004 0.000 0.666 595 G C -0.730 174.208 174.900 0.062 0.000 1.402 595 G CA -0.264 44.892 45.100 0.092 0.000 0.920 595 G HN 0.690 nan 8.290 nan 0.000 0.651 596 D N -0.187 120.243 120.400 0.049 0.000 2.170 596 D HA -0.148 4.495 4.640 0.004 0.000 0.193 596 D C 2.413 178.726 176.300 0.023 0.000 1.004 596 D CA 2.626 56.646 54.000 0.034 0.000 0.860 596 D CB 0.062 40.877 40.800 0.025 0.000 0.931 596 D HN 0.929 nan 8.370 nan 0.000 0.448 597 T N -3.890 110.671 114.554 0.012 0.000 3.200 597 T HA 0.268 4.620 4.350 0.004 0.000 0.284 597 T C 0.957 175.655 174.700 -0.002 0.000 1.009 597 T CA 0.045 62.147 62.100 0.004 0.000 0.907 597 T CB -0.595 68.270 68.868 -0.004 0.000 1.120 597 T HN 0.207 nan 8.240 nan 0.000 0.534 598 c N 2.679 121.277 118.600 -0.003 0.000 4.417 598 c HA -0.182 4.391 4.570 0.004 0.000 0.284 598 c C 2.292 176.342 174.090 -0.068 0.000 1.379 598 c CA 0.616 56.930 56.329 -0.025 0.000 1.918 598 c CB -2.536 39.974 42.510 -0.001 0.000 1.280 598 c HN 0.839 nan 8.230 nan 0.000 0.783 599 E N 1.903 122.062 120.200 -0.068 0.000 2.085 599 E HA -0.171 4.182 4.350 0.004 0.000 0.194 599 E C 0.578 177.095 176.600 -0.138 0.000 0.994 599 E CA 1.261 57.613 56.400 -0.081 0.000 0.801 599 E CB -0.127 29.538 29.700 -0.058 0.000 0.743 599 E HN 0.767 nan 8.360 nan 0.000 0.453 600 K N 0.168 120.435 120.400 -0.220 0.000 2.322 600 K HA 0.282 4.604 4.320 0.004 0.000 0.283 600 K C -0.698 175.613 176.600 -0.483 0.000 1.042 600 K CA -0.078 55.995 56.287 -0.358 0.000 0.958 600 K CB 1.196 33.400 32.500 -0.494 0.000 0.984 600 K HN 0.124 nan 8.250 nan 0.000 0.473 601 C N 5.856 124.964 119.300 -0.321 0.000 3.277 601 C HA 0.225 4.687 4.460 0.004 0.000 0.352 601 C C -1.965 172.957 174.990 -0.114 0.000 0.998 601 C CA -1.209 57.674 59.018 -0.225 0.000 1.303 601 C CB 0.011 27.677 27.740 -0.123 0.000 1.698 601 C HN 0.743 nan 8.230 nan 0.000 0.574 602 P HA -0.064 nan 4.420 nan 0.000 0.216 602 P C 1.455 178.761 177.300 0.010 0.000 1.153 602 P CA 1.835 64.929 63.100 -0.009 0.000 0.844 602 P CB 0.081 31.809 31.700 0.047 0.000 0.787 603 T N -4.343 110.232 114.554 0.035 0.000 3.194 603 T HA 0.081 4.434 4.350 0.004 0.000 0.251 603 T C 0.681 175.406 174.700 0.042 0.000 1.132 603 T CA -0.200 61.925 62.100 0.042 0.000 1.028 603 T CB -1.522 67.382 68.868 0.060 0.000 0.976 603 T HN -0.033 nan 8.240 nan 0.000 0.535 604 C N 3.070 122.388 119.300 0.030 0.000 2.539 604 C HA 0.445 4.908 4.460 0.004 0.000 0.392 604 C C -1.631 173.398 174.990 0.064 0.000 1.269 604 C CA -1.460 57.594 59.018 0.061 0.000 2.250 604 C CB 0.337 28.105 27.740 0.047 0.000 2.584 604 C HN 0.430 nan 8.230 nan 0.000 0.589 605 P HA 0.096 nan 4.420 nan 0.000 0.266 605 P C -0.427 176.929 177.300 0.092 0.000 1.193 605 P CA 0.173 63.359 63.100 0.143 0.000 0.770 605 P CB 0.363 32.197 31.700 0.224 0.000 0.836 606 D N 1.336 121.766 120.400 0.049 0.000 2.362 606 D HA 0.008 4.651 4.640 0.004 0.000 0.238 606 D C 1.099 177.398 176.300 -0.002 0.000 1.212 606 D CA -0.196 53.797 54.000 -0.011 0.000 0.902 606 D CB 0.314 41.110 40.800 -0.006 0.000 1.180 606 D HN 0.311 nan 8.370 nan 0.000 0.445 607 A N 0.993 123.763 122.820 -0.084 0.000 1.940 607 A HA -0.205 4.118 4.320 0.004 0.000 0.219 607 A C 2.315 179.931 177.584 0.054 0.000 1.176 607 A CA 1.493 53.481 52.037 -0.081 0.000 0.631 607 A CB -1.088 17.848 19.000 -0.106 0.000 0.814 607 A HN 0.756 nan 8.150 nan 0.000 0.446 608 c N -0.845 117.762 118.600 0.012 0.000 2.393 608 c HA -0.098 4.474 4.570 0.004 0.000 0.292 608 c C 2.774 176.940 174.090 0.128 0.000 1.347 608 c CA 1.637 57.958 56.329 -0.013 0.000 1.810 608 c CB -1.582 40.877 42.510 -0.085 0.000 1.899 608 c HN 0.687 nan 8.230 nan 0.000 0.532 609 T N -0.792 113.855 114.554 0.154 0.000 3.033 609 T HA 0.100 4.452 4.350 0.004 0.000 0.248 609 T C 1.421 176.229 174.700 0.179 0.000 1.040 609 T CA 0.604 62.794 62.100 0.150 0.000 1.133 609 T CB -0.223 68.737 68.868 0.154 0.000 0.895 609 T HN 0.449 nan 8.240 nan 0.000 0.465 610 F N 1.866 121.807 119.950 -0.015 0.000 2.113 610 F HA -0.001 4.529 4.527 0.004 0.000 0.297 610 F C 2.498 178.254 175.800 -0.073 0.000 1.103 610 F CA 0.592 58.569 58.000 -0.038 0.000 1.248 610 F CB 0.034 38.992 39.000 -0.069 0.000 0.999 610 F HN -0.117 nan 8.300 nan 0.000 0.475 611 K N 0.705 121.203 120.400 0.163 0.000 2.148 611 K HA -0.176 4.146 4.320 0.004 0.000 0.204 611 K C 1.873 178.429 176.600 -0.073 0.000 1.050 611 K CA 0.876 57.204 56.287 0.068 0.000 0.942 611 K CB -0.550 32.097 32.500 0.245 0.000 0.724 611 K HN 0.266 nan 8.250 nan 0.000 0.446 612 K N 1.661 122.072 120.400 0.018 0.000 2.089 612 K HA -0.209 4.114 4.320 0.004 0.000 0.210 612 K C 1.570 177.974 176.600 -0.327 0.000 1.048 612 K CA 1.529 57.619 56.287 -0.327 0.000 0.926 612 K CB 0.084 32.369 32.500 -0.359 0.000 0.714 612 K HN 0.004 nan 8.250 nan 0.000 0.448 613 E N 0.572 120.662 120.200 -0.184 0.000 2.130 613 E HA -0.223 4.130 4.350 0.004 0.000 0.196 613 E C 2.212 178.668 176.600 -0.240 0.000 0.998 613 E CA 1.335 57.669 56.400 -0.110 0.000 0.806 613 E CB -0.541 29.124 29.700 -0.059 0.000 0.738 613 E HN 0.453 nan 8.360 nan 0.000 0.459 614 c N 0.143 118.563 118.600 -0.300 0.000 2.508 614 c HA -0.092 4.481 4.570 0.004 0.000 0.280 614 c C 2.963 176.950 174.090 -0.171 0.000 1.262 614 c CA 0.958 57.128 56.329 -0.266 0.000 1.706 614 c CB -1.055 41.317 42.510 -0.230 0.000 2.078 614 c HN 0.440 nan 8.230 nan 0.000 0.480 615 V N -0.011 119.757 119.914 -0.243 0.000 2.392 615 V HA -0.099 4.023 4.120 0.004 0.000 0.249 615 V C 1.362 177.491 176.094 0.060 0.000 1.059 615 V CA 2.007 64.218 62.300 -0.149 0.000 1.051 615 V CB -0.811 30.782 31.823 -0.384 0.000 0.658 615 V HN 0.498 nan 8.190 nan 0.000 0.455 616 E N -0.189 119.989 120.200 -0.036 0.000 2.676 616 E HA 0.197 4.549 4.350 0.004 0.000 0.318 616 E C 0.347 177.016 176.600 0.115 0.000 1.514 616 E CA 0.780 57.199 56.400 0.032 0.000 1.667 616 E CB 0.030 29.683 29.700 -0.077 0.000 1.336 616 E HN 0.835 nan 8.360 nan 0.000 0.492 617 c N -0.489 118.214 118.600 0.172 0.000 5.041 617 c HA 0.013 4.586 4.570 0.004 0.000 0.302 617 c C 1.176 175.321 174.090 0.092 0.000 0.876 617 c CA -0.177 56.231 56.329 0.131 0.000 2.169 617 c CB -0.247 42.322 42.510 0.099 0.000 1.883 617 c HN 0.268 nan 8.230 nan 0.000 0.354 618 K N 1.105 121.533 120.400 0.046 0.000 2.519 618 K HA 0.031 4.353 4.320 0.004 0.000 0.196 618 K C 1.070 177.679 176.600 0.014 0.000 1.041 618 K CA 1.000 57.296 56.287 0.015 0.000 0.954 618 K CB -0.135 32.355 32.500 -0.017 0.000 0.774 618 K HN 0.620 nan 8.250 nan 0.000 0.480 619 K N -1.729 118.708 120.400 0.062 0.000 2.585 619 K HA 0.165 4.488 4.320 0.004 0.000 0.210 619 K C 0.312 176.798 176.600 -0.191 0.000 1.294 619 K CA 0.071 56.338 56.287 -0.033 0.000 1.025 619 K CB 0.749 33.272 32.500 0.038 0.000 1.076 619 K HN -0.024 nan 8.250 nan 0.000 0.613 620 F N 0.234 120.188 119.950 0.007 0.000 2.915 620 F HA 0.103 4.633 4.527 0.004 0.000 0.347 620 F C 0.398 176.209 175.800 0.018 0.000 1.104 620 F CA -0.280 57.732 58.000 0.019 0.000 1.126 620 F CB 0.784 39.807 39.000 0.039 0.000 1.145 620 F HN -0.064 nan 8.300 nan 0.000 0.541 621 D N 1.282 121.770 120.400 0.148 0.000 3.067 621 D HA -0.243 4.400 4.640 0.004 0.000 0.216 621 D C 0.607 176.967 176.300 0.099 0.000 1.162 621 D CA 1.550 55.605 54.000 0.092 0.000 0.960 621 D CB -0.226 40.605 40.800 0.051 0.000 1.129 621 D HN 0.559 nan 8.370 nan 0.000 0.408 622 R N -0.996 119.586 120.500 0.136 0.000 3.173 622 R HA 0.761 5.104 4.340 0.004 0.000 0.225 622 R C 0.446 176.791 176.300 0.075 0.000 1.587 622 R CA -0.553 55.604 56.100 0.095 0.000 1.033 622 R CB 0.631 30.990 30.300 0.099 0.000 1.804 622 R HN 0.065 nan 8.270 nan 0.000 0.526 623 E N -0.846 119.379 120.200 0.042 0.000 8.077 623 E HA -0.177 4.176 4.350 0.004 0.000 0.162 623 E C -2.291 174.301 176.600 -0.014 0.000 1.458 623 E CA 0.158 56.569 56.400 0.019 0.000 2.527 623 E CB -1.038 28.692 29.700 0.050 0.000 1.500 623 E HN 0.586 nan 8.360 nan 0.000 0.455 624 P HA -0.005 nan 4.420 nan 0.000 0.296 624 P C 0.185 177.358 177.300 -0.211 0.000 1.295 624 P CA 0.367 63.305 63.100 -0.271 0.000 0.754 624 P CB 0.055 31.450 31.700 -0.507 0.000 1.311 625 Y N -4.611 115.629 120.300 -0.100 0.000 3.035 625 Y HA -0.299 4.253 4.550 0.004 0.000 0.474 625 Y C 1.798 177.656 175.900 -0.070 0.000 1.222 625 Y CA 1.733 59.773 58.100 -0.100 0.000 2.575 625 Y CB -2.491 35.929 38.460 -0.068 0.000 0.874 625 Y HN 0.199 nan 8.280 nan 0.000 0.516 626 M N 0.020 119.656 119.600 0.059 0.000 2.394 626 M HA 0.056 4.538 4.480 0.004 0.000 0.266 626 M C 1.682 177.970 176.300 -0.019 0.000 1.098 626 M CA 2.493 57.812 55.300 0.031 0.000 1.149 626 M CB -0.265 32.358 32.600 0.038 0.000 1.369 626 M HN 0.203 nan 8.290 nan 0.000 0.450 627 T N 0.228 114.744 114.554 -0.064 0.000 2.978 627 T HA 0.018 4.371 4.350 0.004 0.000 0.262 627 T C 0.930 175.567 174.700 -0.105 0.000 1.063 627 T CA 1.383 63.431 62.100 -0.086 0.000 1.140 627 T CB -0.084 68.718 68.868 -0.109 0.000 0.886 627 T HN 0.431 nan 8.240 nan 0.000 0.470 628 E N 0.925 121.040 120.200 -0.142 0.000 2.501 628 E HA 0.268 4.621 4.350 0.004 0.000 0.201 628 E C 0.179 176.720 176.600 -0.099 0.000 1.016 628 E CA -0.228 56.086 56.400 -0.145 0.000 0.920 628 E CB -0.253 29.312 29.700 -0.226 0.000 1.023 628 E HN 0.424 nan 8.360 nan 0.000 0.474 629 N N 0.035 118.700 118.700 -0.058 0.000 2.725 629 N HA -0.198 4.545 4.740 0.004 0.000 0.249 629 N C -0.017 175.488 175.510 -0.009 0.000 1.103 629 N CA 0.877 53.913 53.050 -0.023 0.000 0.707 629 N CB -1.162 37.309 38.487 -0.027 0.000 1.043 629 N HN 0.338 nan 8.380 nan 0.000 0.553 630 T N -4.503 110.048 114.554 -0.005 0.000 3.228 630 T HA 0.220 4.572 4.350 0.004 0.000 0.278 630 T C 0.504 175.293 174.700 0.147 0.000 1.014 630 T CA -0.294 61.821 62.100 0.025 0.000 0.904 630 T CB 0.127 68.890 68.868 -0.175 0.000 1.110 630 T HN 0.368 nan 8.240 nan 0.000 0.541 631 c N 3.795 122.478 118.600 0.138 0.000 2.874 631 c HA 0.503 5.076 4.570 0.004 0.000 0.523 631 c C 1.048 175.167 174.090 0.048 0.000 1.234 631 c CA -0.126 56.264 56.329 0.101 0.000 1.485 631 c CB -2.515 40.067 42.510 0.119 0.000 1.916 631 c HN 0.766 nan 8.230 nan 0.000 0.630 632 N N 0.816 119.556 118.700 0.067 0.000 2.844 632 N HA -0.027 4.716 4.740 0.004 0.000 0.347 632 N C 1.517 177.064 175.510 0.062 0.000 0.787 632 N CA -0.403 52.675 53.050 0.046 0.000 1.609 632 N CB -0.303 38.207 38.487 0.039 0.000 0.995 632 N HN 0.345 nan 8.380 nan 0.000 1.595 633 R N -0.056 120.494 120.500 0.084 0.000 2.120 633 R HA -0.026 4.317 4.340 0.004 0.000 0.234 633 R C 1.765 178.136 176.300 0.119 0.000 1.123 633 R CA 1.240 57.391 56.100 0.086 0.000 0.975 633 R CB -0.210 30.142 30.300 0.087 0.000 0.866 633 R HN 0.313 nan 8.270 nan 0.000 0.446 634 Y N -0.358 119.947 120.300 0.009 0.000 2.177 634 Y HA -0.050 4.503 4.550 0.004 0.000 0.291 634 Y C 1.101 176.978 175.900 -0.039 0.000 1.117 634 Y CA 1.225 59.333 58.100 0.013 0.000 1.114 634 Y CB 0.119 38.620 38.460 0.069 0.000 1.017 634 Y HN 0.183 nan 8.280 nan 0.000 0.505 635 c N 4.939 123.611 118.600 0.119 0.000 2.203 635 c HA 0.339 4.911 4.570 0.004 0.000 0.413 635 c C 1.323 175.386 174.090 -0.045 0.000 1.054 635 c CA -0.830 55.461 56.329 -0.063 0.000 1.496 635 c CB -2.021 40.318 42.510 -0.284 0.000 1.573 635 c HN 0.531 nan 8.230 nan 0.000 0.498 636 R N 2.884 123.371 120.500 -0.022 0.000 1.583 636 R HA 0.232 4.574 4.340 0.004 0.000 0.125 636 R C 0.257 176.552 176.300 -0.008 0.000 0.977 636 R CA 0.577 56.672 56.100 -0.008 0.000 1.738 636 R CB -0.870 29.431 30.300 0.002 0.000 0.679 636 R HN 0.609 nan 8.270 nan 0.000 0.652 637 D N 1.142 121.550 120.400 0.013 0.000 3.395 637 D HA -0.237 4.405 4.640 0.004 0.000 0.238 637 D C -0.613 175.698 176.300 0.019 0.000 1.741 637 D CA 1.931 55.956 54.000 0.040 0.000 1.135 637 D CB -0.577 40.256 40.800 0.055 0.000 0.767 637 D HN 0.721 nan 8.370 nan 0.000 0.934 638 E N -0.129 120.079 120.200 0.013 0.000 2.367 638 E HA 0.549 4.901 4.350 0.004 0.000 0.292 638 E C -1.242 175.323 176.600 -0.059 0.000 0.900 638 E CA -0.732 55.654 56.400 -0.024 0.000 0.807 638 E CB 0.827 30.507 29.700 -0.032 0.000 1.337 638 E HN 0.276 nan 8.360 nan 0.000 0.394 639 I N 1.726 122.265 120.570 -0.051 0.000 2.834 639 I HA 0.521 4.694 4.170 0.004 0.000 0.305 639 I C 0.190 176.266 176.117 -0.069 0.000 1.008 639 I CA -0.419 60.848 61.300 -0.054 0.000 1.273 639 I CB 1.029 39.011 38.000 -0.031 0.000 1.432 639 I HN 0.595 nan 8.210 nan 0.000 0.557 640 E N 1.615 121.785 120.200 -0.049 0.000 2.388 640 E HA 0.202 4.554 4.350 0.004 0.000 0.289 640 E C -1.491 175.145 176.600 0.059 0.000 0.944 640 E CA -0.467 55.923 56.400 -0.017 0.000 0.792 640 E CB 1.972 31.631 29.700 -0.069 0.000 1.239 640 E HN 0.566 nan 8.360 nan 0.000 0.412 641 S N 1.985 117.719 115.700 0.057 0.000 3.530 641 S HA 0.150 4.623 4.470 0.004 0.000 0.279 641 S C 0.627 175.287 174.600 0.100 0.000 1.280 641 S CA -0.612 57.632 58.200 0.074 0.000 0.946 641 S CB 0.220 63.439 63.200 0.032 0.000 1.501 641 S HN 0.330 nan 8.310 nan 0.000 0.498 642 V N 3.739 123.747 119.914 0.157 0.000 2.557 642 V HA 0.054 4.177 4.120 0.004 0.000 0.301 642 V C 0.450 176.599 176.094 0.093 0.000 1.026 642 V CA -0.109 62.284 62.300 0.155 0.000 1.137 642 V CB -0.295 31.648 31.823 0.201 0.000 0.917 642 V HN 0.808 nan 8.190 nan 0.000 0.484 643 K N 7.724 128.163 120.400 0.066 0.000 2.466 643 K HA 0.040 4.363 4.320 0.004 0.000 0.278 643 K C 0.880 177.503 176.600 0.038 0.000 1.048 643 K CA 0.271 56.584 56.287 0.043 0.000 1.088 643 K CB 0.123 32.641 32.500 0.030 0.000 0.884 643 K HN 0.859 nan 8.250 nan 0.000 0.478 644 E N -0.220 120.002 120.200 0.037 0.000 3.425 644 E HA -0.316 4.037 4.350 0.004 0.000 0.407 644 E C 0.543 177.167 176.600 0.039 0.000 1.572 644 E CA 1.864 58.284 56.400 0.033 0.000 1.556 644 E CB -1.333 28.381 29.700 0.022 0.000 1.586 644 E HN 0.426 nan 8.360 nan 0.000 0.451 645 L N 1.549 122.789 121.223 0.028 0.000 2.473 645 L HA 0.242 4.585 4.340 0.004 0.000 0.265 645 L C 1.234 178.119 176.870 0.025 0.000 1.243 645 L CA 0.292 55.148 54.840 0.027 0.000 0.822 645 L CB -0.489 41.579 42.059 0.015 0.000 1.101 645 L HN 0.501 nan 8.230 nan 0.000 0.507 646 K N -0.941 119.474 120.400 0.025 0.000 2.760 646 K HA 0.457 4.779 4.320 0.004 0.000 0.285 646 K C -0.747 175.814 176.600 -0.065 0.000 1.016 646 K CA -0.822 55.468 56.287 0.006 0.000 1.087 646 K CB -0.066 32.470 32.500 0.059 0.000 1.427 646 K HN 0.523 nan 8.250 nan 0.000 0.524 647 D N 0.409 120.728 120.400 -0.135 0.000 2.360 647 D HA 0.026 4.669 4.640 0.004 0.000 0.242 647 D C 0.815 177.082 176.300 -0.056 0.000 1.184 647 D CA 0.071 53.956 54.000 -0.193 0.000 0.930 647 D CB 1.160 41.729 40.800 -0.385 0.000 1.161 647 D HN 0.699 nan 8.370 nan 0.000 0.447 648 T N -2.605 111.923 114.554 -0.043 0.000 2.988 648 T HA 0.143 4.495 4.350 0.004 0.000 0.240 648 T C 1.473 176.210 174.700 0.062 0.000 1.014 648 T CA 0.059 62.163 62.100 0.006 0.000 1.155 648 T CB -0.772 68.092 68.868 -0.007 0.000 0.872 648 T HN 0.407 nan 8.240 nan 0.000 0.440 649 G N 2.688 111.562 108.800 0.123 0.000 2.118 649 G HA2 0.086 4.049 3.960 0.004 0.000 0.268 649 G HA3 0.086 4.049 3.960 0.004 0.000 0.268 649 G C -0.071 174.899 174.900 0.116 0.000 1.006 649 G CA -0.278 44.945 45.100 0.205 0.000 1.066 649 G HN 0.547 nan 8.290 nan 0.000 0.388 650 K N 2.628 123.038 120.400 0.017 0.000 2.737 650 K HA 0.082 4.405 4.320 0.004 0.000 0.251 650 K C -0.116 176.413 176.600 -0.118 0.000 1.280 650 K CA -0.037 56.224 56.287 -0.043 0.000 1.219 650 K CB 0.400 32.886 32.500 -0.024 0.000 1.587 650 K HN 0.517 nan 8.250 nan 0.000 0.279 651 D N 0.517 120.760 120.400 -0.262 0.000 2.620 651 D HA 0.141 4.784 4.640 0.004 0.000 0.260 651 D C -0.251 175.744 176.300 -0.509 0.000 1.367 651 D CA 0.052 53.847 54.000 -0.341 0.000 0.805 651 D CB 1.110 41.704 40.800 -0.342 0.000 1.096 651 D HN 0.307 nan 8.370 nan 0.000 0.488 652 A N 0.292 122.856 122.820 -0.425 0.000 2.609 652 A HA 0.562 4.885 4.320 0.004 0.000 0.291 652 A C -1.235 176.279 177.584 -0.116 0.000 1.096 652 A CA -0.678 51.163 52.037 -0.327 0.000 0.684 652 A CB 2.028 20.774 19.000 -0.424 0.000 1.282 652 A HN -0.023 nan 8.150 nan 0.000 0.412 653 V N 1.059 120.951 119.914 -0.036 0.000 2.567 653 V HA 0.541 4.664 4.120 0.004 0.000 0.289 653 V C -0.909 175.177 176.094 -0.013 0.000 1.049 653 V CA -0.672 61.619 62.300 -0.016 0.000 0.969 653 V CB 1.165 32.986 31.823 -0.004 0.000 0.995 653 V HN 0.801 nan 8.190 nan 0.000 0.471 654 N N 4.999 123.676 118.700 -0.039 0.000 2.425 654 N HA 0.538 5.280 4.740 0.004 0.000 0.268 654 N C -0.769 174.655 175.510 -0.143 0.000 0.991 654 N CA -0.199 52.820 53.050 -0.053 0.000 0.931 654 N CB 1.246 39.730 38.487 -0.006 0.000 1.130 654 N HN 0.769 nan 8.380 nan 0.000 0.493 655 c N 0.684 119.094 118.600 -0.317 0.000 2.486 655 c HA 0.820 5.392 4.570 0.004 0.000 0.348 655 c C 0.258 174.266 174.090 -0.137 0.000 1.203 655 c CA -0.462 55.623 56.329 -0.407 0.000 1.911 655 c CB 1.495 43.349 42.510 -1.093 0.000 2.340 655 c HN 0.624 nan 8.230 nan 0.000 0.511 656 T N 1.045 115.616 114.554 0.029 0.000 2.956 656 T HA 0.682 5.034 4.350 0.004 0.000 0.312 656 T C -1.363 173.509 174.700 0.286 0.000 1.151 656 T CA -0.370 61.821 62.100 0.152 0.000 1.024 656 T CB 1.424 70.333 68.868 0.067 0.000 1.140 656 T HN 0.819 nan 8.240 nan 0.000 0.473 657 Y N -0.349 120.011 120.300 0.100 0.000 2.641 657 Y HA 0.719 5.272 4.550 0.004 0.000 0.333 657 Y C -1.526 174.396 175.900 0.037 0.000 1.174 657 Y CA -1.394 56.751 58.100 0.074 0.000 1.057 657 Y CB 1.328 39.855 38.460 0.112 0.000 1.322 657 Y HN 0.529 nan 8.280 nan 0.000 0.457 658 K N 2.836 123.287 120.400 0.085 0.000 2.183 658 K HA 0.399 4.721 4.320 0.004 0.000 0.274 658 K C -0.815 175.811 176.600 0.043 0.000 1.009 658 K CA -0.700 55.563 56.287 -0.040 0.000 0.888 658 K CB 0.609 33.123 32.500 0.024 0.000 1.078 658 K HN 0.857 nan 8.250 nan 0.000 0.459 659 N N 1.625 120.251 118.700 -0.124 0.000 2.485 659 N HA -0.003 4.740 4.740 0.004 0.000 0.280 659 N C 0.693 176.188 175.510 -0.025 0.000 1.205 659 N CA -0.550 52.474 53.050 -0.043 0.000 0.959 659 N CB 0.796 39.120 38.487 -0.271 0.000 1.206 659 N HN 0.746 nan 8.380 nan 0.000 0.545 660 E N -0.489 119.705 120.200 -0.010 0.000 2.164 660 E HA -0.308 4.045 4.350 0.004 0.000 0.206 660 E C -0.298 176.305 176.600 0.005 0.000 1.032 660 E CA 1.828 58.231 56.400 0.005 0.000 0.832 660 E CB -0.196 29.512 29.700 0.013 0.000 0.742 660 E HN 0.576 nan 8.360 nan 0.000 0.460 661 D N 0.811 121.211 120.400 0.001 0.000 2.323 661 D HA -0.013 4.630 4.640 0.004 0.000 0.239 661 D C -0.429 175.872 176.300 0.001 0.000 1.129 661 D CA 0.491 54.499 54.000 0.013 0.000 0.865 661 D CB -0.115 40.709 40.800 0.040 0.000 0.913 661 D HN 0.202 nan 8.370 nan 0.000 0.517 662 D N -0.434 119.960 120.400 -0.010 0.000 2.800 662 D HA -0.174 4.469 4.640 0.004 0.000 0.232 662 D C -0.589 175.696 176.300 -0.024 0.000 1.137 662 D CA 0.474 54.467 54.000 -0.012 0.000 0.718 662 D CB -1.867 38.933 40.800 -0.000 0.000 1.084 662 D HN 0.277 nan 8.370 nan 0.000 0.432 663 c N -0.232 118.337 118.600 -0.053 0.000 2.493 663 c HA 0.607 5.179 4.570 0.004 0.000 0.326 663 c C 0.697 174.703 174.090 -0.139 0.000 1.200 663 c CA -0.882 55.407 56.329 -0.066 0.000 1.739 663 c CB 2.076 44.563 42.510 -0.038 0.000 2.300 663 c HN 0.144 nan 8.230 nan 0.000 0.500 664 V N 4.125 123.970 119.914 -0.114 0.000 2.339 664 V HA 0.190 4.313 4.120 0.004 0.000 0.261 664 V C 0.214 176.188 176.094 -0.200 0.000 1.058 664 V CA -0.049 62.157 62.300 -0.156 0.000 0.897 664 V CB 0.377 32.160 31.823 -0.067 0.000 1.052 664 V HN 0.706 nan 8.190 nan 0.000 0.480 665 V N 6.341 125.981 119.914 -0.456 0.000 2.649 665 V HA 0.419 4.542 4.120 0.004 0.000 0.292 665 V C 0.429 176.482 176.094 -0.069 0.000 1.055 665 V CA -0.522 61.545 62.300 -0.388 0.000 1.023 665 V CB 0.941 32.203 31.823 -0.934 0.000 0.992 665 V HN 0.800 nan 8.190 nan 0.000 0.480 666 R N 4.289 124.870 120.500 0.135 0.000 2.435 666 R HA 0.580 4.922 4.340 0.004 0.000 0.308 666 R C -0.847 175.687 176.300 0.390 0.000 0.975 666 R CA -0.286 55.955 56.100 0.236 0.000 0.867 666 R CB 1.664 32.039 30.300 0.126 0.000 1.171 666 R HN 0.765 nan 8.270 nan 0.000 0.470 667 F N -0.075 119.986 119.950 0.185 0.000 2.790 667 F HA 0.650 5.180 4.527 0.004 0.000 0.386 667 F C -0.786 175.139 175.800 0.209 0.000 1.206 667 F CA -1.217 56.906 58.000 0.205 0.000 1.109 667 F CB 1.644 40.778 39.000 0.223 0.000 1.469 667 F HN 0.276 nan 8.300 nan 0.000 0.513 668 Q N 0.673 120.732 119.800 0.433 0.000 2.364 668 Q HA 0.225 4.568 4.340 0.004 0.000 0.257 668 Q C -2.586 173.698 176.000 0.472 0.000 0.956 668 Q CA -0.753 55.229 55.803 0.299 0.000 0.924 668 Q CB 2.102 31.036 28.738 0.326 0.000 1.413 668 Q HN 0.817 nan 8.270 nan 0.000 0.418 669 Y N 4.383 124.802 120.300 0.199 0.000 2.434 669 Y HA 0.411 4.963 4.550 0.004 0.000 0.341 669 Y C -1.799 174.219 175.900 0.198 0.000 0.965 669 Y CA -0.504 57.721 58.100 0.209 0.000 1.205 669 Y CB 0.321 38.858 38.460 0.129 0.000 1.121 669 Y HN 0.688 nan 8.280 nan 0.000 0.507 670 Y N 3.701 123.914 120.300 -0.143 0.000 2.565 670 Y HA 0.508 5.061 4.550 0.004 0.000 0.325 670 Y C -0.400 175.248 175.900 -0.420 0.000 1.221 670 Y CA -0.281 57.712 58.100 -0.179 0.000 1.316 670 Y CB 1.322 39.856 38.460 0.123 0.000 1.404 670 Y HN 0.609 nan 8.280 nan 0.000 0.527 671 E N 0.759 120.942 120.200 -0.029 0.000 2.529 671 E HA 0.136 4.488 4.350 0.004 0.000 0.334 671 E C -1.874 174.733 176.600 0.011 0.000 1.071 671 E CA -0.468 55.890 56.400 -0.071 0.000 0.656 671 E CB -0.284 29.255 29.700 -0.268 0.000 1.364 671 E HN 0.673 nan 8.360 nan 0.000 0.398 672 D N 1.267 121.738 120.400 0.119 0.000 3.505 672 D HA 0.199 4.842 4.640 0.004 0.000 0.197 672 D C 1.192 177.536 176.300 0.073 0.000 1.138 672 D CA 0.130 54.188 54.000 0.096 0.000 1.372 672 D CB -0.496 40.401 40.800 0.160 0.000 0.945 672 D HN 0.165 nan 8.370 nan 0.000 0.175 673 S N 0.128 115.875 115.700 0.079 0.000 1.803 673 S HA -0.238 4.235 4.470 0.004 0.000 0.531 673 S C 1.232 175.866 174.600 0.057 0.000 0.919 673 S CA 2.512 60.751 58.200 0.064 0.000 3.338 673 S CB -1.006 62.231 63.200 0.062 0.000 2.326 673 S HN 0.530 nan 8.310 nan 0.000 0.574 674 S N 0.576 116.310 115.700 0.057 0.000 2.484 674 S HA 0.503 4.975 4.470 0.004 0.000 0.242 674 S C 0.425 175.056 174.600 0.051 0.000 1.158 674 S CA 0.416 58.649 58.200 0.056 0.000 1.162 674 S CB 0.657 63.893 63.200 0.060 0.000 0.850 674 S HN 1.241 nan 8.310 nan 0.000 0.477 675 G N 2.551 111.379 108.800 0.047 0.000 2.203 675 G HA2 -0.242 3.721 3.960 0.004 0.000 0.231 675 G HA3 -0.242 3.721 3.960 0.004 0.000 0.231 675 G C 0.009 174.936 174.900 0.045 0.000 1.058 675 G CA -0.023 45.102 45.100 0.041 0.000 0.781 675 G HN 0.555 nan 8.290 nan 0.000 0.496 676 K N -0.048 120.381 120.400 0.049 0.000 2.285 676 K HA 0.443 4.766 4.320 0.004 0.000 0.255 676 K C 0.921 177.548 176.600 0.045 0.000 1.000 676 K CA 0.724 57.044 56.287 0.054 0.000 0.887 676 K CB 0.098 32.644 32.500 0.077 0.000 0.997 676 K HN 1.015 nan 8.250 nan 0.000 0.510 677 S N 1.655 117.390 115.700 0.058 0.000 2.631 677 S HA 0.243 4.715 4.470 0.004 0.000 0.159 677 S C -0.248 174.430 174.600 0.130 0.000 0.896 677 S CA -0.868 57.395 58.200 0.106 0.000 1.022 677 S CB -0.755 62.591 63.200 0.243 0.000 1.722 677 S HN 0.465 nan 8.310 nan 0.000 0.520 678 I N 1.295 121.883 120.570 0.029 0.000 2.720 678 I HA 0.295 4.467 4.170 0.004 0.000 0.287 678 I C 0.355 176.464 176.117 -0.012 0.000 1.090 678 I CA -0.604 60.596 61.300 -0.167 0.000 1.384 678 I CB 1.055 38.662 38.000 -0.656 0.000 1.420 678 I HN 0.428 nan 8.210 nan 0.000 0.575 679 L N 5.727 126.906 121.223 -0.074 0.000 3.083 679 L HA 0.251 4.594 4.340 0.004 0.000 0.286 679 L C -0.812 176.163 176.870 0.175 0.000 1.307 679 L CA -0.539 54.408 54.840 0.180 0.000 0.897 679 L CB -0.219 41.940 42.059 0.166 0.000 1.306 679 L HN 0.426 nan 8.230 nan 0.000 0.569 680 Y N 0.144 120.564 120.300 0.200 0.000 2.805 680 Y HA -0.150 4.403 4.550 0.004 0.000 0.386 680 Y C 0.655 176.678 175.900 0.206 0.000 1.313 680 Y CA 0.158 58.351 58.100 0.156 0.000 1.683 680 Y CB -0.504 38.025 38.460 0.114 0.000 1.168 680 Y HN -0.040 nan 8.280 nan 0.000 0.514 681 V N 5.448 125.531 119.914 0.281 0.000 2.364 681 V HA 0.102 4.224 4.120 0.004 0.000 0.272 681 V C 0.076 176.294 176.094 0.208 0.000 1.036 681 V CA -1.061 61.393 62.300 0.256 0.000 0.880 681 V CB 1.248 33.180 31.823 0.182 0.000 0.991 681 V HN 0.469 nan 8.190 nan 0.000 0.460 682 V N 6.408 126.446 119.914 0.207 0.000 2.420 682 V HA 0.024 4.146 4.120 0.004 0.000 0.274 682 V C 0.950 177.118 176.094 0.122 0.000 1.003 682 V CA 0.117 62.503 62.300 0.144 0.000 1.092 682 V CB 0.213 32.111 31.823 0.124 0.000 1.002 682 V HN 0.978 nan 8.190 nan 0.000 0.473 683 E N 6.481 126.738 120.200 0.095 0.000 2.390 683 E HA 0.039 4.392 4.350 0.004 0.000 0.261 683 E C -0.217 176.419 176.600 0.060 0.000 1.076 683 E CA -0.139 56.303 56.400 0.070 0.000 0.905 683 E CB 0.673 30.399 29.700 0.044 0.000 0.984 683 E HN 0.662 nan 8.360 nan 0.000 0.427 684 E N 0.403 120.635 120.200 0.054 0.000 2.262 684 E HA -0.065 4.288 4.350 0.004 0.000 0.255 684 E C -2.298 174.332 176.600 0.051 0.000 1.132 684 E CA 0.053 56.480 56.400 0.045 0.000 0.743 684 E CB -1.853 27.867 29.700 0.034 0.000 1.254 684 E HN 0.569 nan 8.360 nan 0.000 0.409 685 P HA 0.018 nan 4.420 nan 0.000 0.265 685 P C 0.055 177.369 177.300 0.024 0.000 1.187 685 P CA 0.413 63.541 63.100 0.046 0.000 0.766 685 P CB 0.551 32.291 31.700 0.068 0.000 0.820 686 E N 1.607 121.811 120.200 0.007 0.000 2.299 686 E HA 0.176 4.528 4.350 0.004 0.000 0.272 686 E C -0.652 175.947 176.600 -0.002 0.000 1.043 686 E CA 0.395 56.798 56.400 0.004 0.000 0.895 686 E CB -0.110 29.590 29.700 0.000 0.000 1.011 686 E HN 0.347 nan 8.360 nan 0.000 0.432 687 c N 4.756 123.360 118.600 0.006 0.000 2.848 687 c HA 0.581 5.154 4.570 0.004 0.000 0.317 687 c C -2.148 171.946 174.090 0.007 0.000 1.260 687 c CA -1.507 54.825 56.329 0.006 0.000 1.656 687 c CB 1.368 43.887 42.510 0.015 0.000 2.174 687 c HN 0.703 nan 8.230 nan 0.000 0.479 688 P HA 0.209 nan 4.420 nan 0.000 0.267 688 P C -0.715 176.590 177.300 0.008 0.000 1.205 688 P CA 0.333 63.437 63.100 0.006 0.000 0.765 688 P CB 0.484 32.188 31.700 0.006 0.000 0.828 689 K N 1.008 121.413 120.400 0.008 0.000 2.127 689 K HA 0.742 5.065 4.320 0.004 0.000 0.240 689 K C 0.625 177.229 176.600 0.007 0.000 1.024 689 K CA -0.588 55.704 56.287 0.008 0.000 0.918 689 K CB 0.985 33.489 32.500 0.008 0.000 1.108 689 K HN 0.709 nan 8.250 nan 0.000 0.485 690 G N 0.000 108.804 108.800 0.007 0.000 5.446 690 G HA2 0.000 3.963 3.960 0.004 0.000 0.244 690 G HA3 0.000 3.963 3.960 0.004 0.000 0.244 690 G CA 0.000 45.104 45.100 0.007 0.000 0.502 690 G HN 0.000 nan 8.290 nan 0.000 0.925