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 3m5h_1_E DATA FIRST_RESID 10 DATA SEQUENCE GDKICLGHHA VANGTKVNTL TERGIEVVNA TETVETTNIK KIcTQGKRPT DATA SEQUENCE DLGQcGLLGT LIGPPQcDQF LEFSSDLIIE RREGTDIcYP GRFTNEESLR DATA SEQUENCE QILRRSGGIG KESMGFTYSG IRTNGATSAc TRSXGSSFYA EMKWLLSNNA DATA SEQUENCE AFPQMTKAYR NPRNKPALII WGVHHSESVS EQTKLYGSGN KLITVRSSKY DATA SEQUENCE QQSFTPNPGA RXXXXXXXXR IDFHWLLLDP NDTVTFTFNG AFIAPDRTSF DATA SEQUENCE FRXGESLGVQ SDAPLDScRG DcFHSGGTIV SSLPFQNINS RTVGKcPRYV DATA SEQUENCE KQKSLLLATG MRNVPE VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 10 G HA2 0.000 nan 3.960 nan 0.000 0.244 10 G HA3 0.000 3.961 3.960 0.001 0.000 0.244 10 G C 0.000 174.900 174.900 0.000 0.000 0.946 10 G CA 0.000 45.100 45.100 0.000 0.000 0.502 11 D N 0.985 121.385 120.400 0.000 0.000 2.423 11 D HA 0.422 5.063 4.640 0.001 0.000 0.238 11 D C 0.567 176.867 176.300 0.001 0.000 1.142 11 D CA 0.619 54.619 54.000 0.000 0.000 0.884 11 D CB 1.035 41.836 40.800 0.000 0.000 1.199 11 D HN 0.662 nan 8.370 nan 0.000 0.438 12 K N 0.270 120.671 120.400 0.001 0.000 2.551 12 K HA 0.606 4.926 4.320 0.001 0.000 0.269 12 K C -1.428 175.172 176.600 0.001 0.000 0.949 12 K CA -0.895 55.393 56.287 0.001 0.000 0.849 12 K CB 1.667 34.168 32.500 0.001 0.000 1.411 12 K HN 0.403 nan 8.250 nan 0.000 0.432 13 I N 1.844 122.416 120.570 0.002 0.000 2.406 13 I HA 0.379 4.550 4.170 0.001 0.000 0.290 13 I C -1.313 174.807 176.117 0.004 0.000 0.999 13 I CA -0.551 60.750 61.300 0.003 0.000 1.124 13 I CB 1.143 39.145 38.000 0.003 0.000 1.289 13 I HN 0.774 nan 8.210 nan 0.000 0.441 14 C N 7.224 126.526 119.300 0.004 0.000 2.382 14 C HA 0.614 5.074 4.460 0.001 0.000 0.327 14 C C -0.169 174.826 174.990 0.009 0.000 1.250 14 C CA -0.674 58.348 59.018 0.006 0.000 1.707 14 C CB 1.087 28.828 27.740 0.002 0.000 2.272 14 C HN 0.563 nan 8.230 nan 0.000 0.506 15 L N 2.690 123.923 121.223 0.017 0.000 2.334 15 L HA 0.876 5.217 4.340 0.001 0.000 0.275 15 L C 0.713 177.607 176.870 0.040 0.000 1.036 15 L CA 0.779 55.635 54.840 0.026 0.000 0.807 15 L CB 1.433 43.510 42.059 0.030 0.000 1.231 15 L HN 0.974 nan 8.230 nan 0.000 0.438 16 G N 0.021 108.852 108.800 0.051 0.000 2.554 16 G HA2 0.509 4.470 3.960 0.001 0.000 0.306 16 G HA3 0.509 4.470 3.960 0.001 0.000 0.306 16 G C -1.850 173.119 174.900 0.115 0.000 1.320 16 G CA -0.510 44.629 45.100 0.063 0.000 0.800 16 G HN 0.703 nan 8.290 nan 0.000 0.481 17 H N -1.040 118.062 119.070 0.054 0.000 2.949 17 H HA 0.610 5.166 4.556 0.001 0.000 0.356 17 H C -0.763 174.661 175.328 0.160 0.000 1.212 17 H CA -0.646 55.461 56.048 0.099 0.000 1.136 17 H CB 1.230 31.062 29.762 0.115 0.000 1.869 17 H HN 0.798 nan 8.280 nan 0.000 0.556 18 H N 0.911 120.023 119.070 0.071 0.000 2.603 18 H HA 0.738 5.294 4.556 0.000 0.000 0.370 18 H C -1.008 174.350 175.328 0.050 0.000 1.225 18 H CA -0.313 55.742 56.048 0.013 0.000 1.410 18 H CB 0.616 30.397 29.762 0.031 0.000 1.495 18 H HN 0.891 nan 8.280 nan 0.000 0.602 19 A N 1.095 123.822 122.820 -0.155 0.000 2.612 19 A HA 0.548 4.869 4.320 0.001 0.000 0.293 19 A C -0.799 176.690 177.584 -0.158 0.000 1.075 19 A CA -0.232 51.683 52.037 -0.202 0.000 0.680 19 A CB 1.174 20.123 19.000 -0.086 0.000 1.279 19 A HN 1.060 nan 8.150 nan 0.000 0.411 20 V N -1.391 118.442 119.914 -0.135 0.000 2.769 20 V HA 0.839 4.960 4.120 0.001 0.000 0.312 20 V C 0.996 177.059 176.094 -0.051 0.000 1.058 20 V CA 0.062 62.315 62.300 -0.079 0.000 0.952 20 V CB 1.202 32.982 31.823 -0.071 0.000 1.019 20 V HN 1.972 nan 8.190 nan 0.000 0.445 21 A N 1.927 124.726 122.820 -0.035 0.000 2.066 21 A HA 0.090 4.411 4.320 0.001 0.000 0.218 21 A C 1.100 178.671 177.584 -0.022 0.000 1.157 21 A CA 1.199 53.221 52.037 -0.025 0.000 0.670 21 A CB -0.548 18.441 19.000 -0.019 0.000 0.804 21 A HN 0.847 nan 8.150 nan 0.000 0.453 22 N N 0.095 118.781 118.700 -0.023 0.000 2.804 22 N HA 0.355 5.095 4.740 0.001 0.000 0.251 22 N C -0.077 175.421 175.510 -0.021 0.000 1.250 22 N CA 0.281 53.320 53.050 -0.018 0.000 0.820 22 N CB 1.003 39.481 38.487 -0.014 0.000 1.156 22 N HN 0.283 nan 8.380 nan 0.000 0.512 23 G N -0.075 108.712 108.800 -0.022 0.000 2.543 23 G HA2 0.390 4.350 3.960 0.001 0.000 0.290 23 G HA3 0.390 4.350 3.960 0.001 0.000 0.290 23 G C -0.400 174.491 174.900 -0.015 0.000 1.310 23 G CA -0.054 45.032 45.100 -0.023 0.000 1.025 23 G HN 0.225 nan 8.290 nan 0.000 0.502 24 T N 1.181 115.727 114.554 -0.013 0.000 2.794 24 T HA 0.370 4.721 4.350 0.001 0.000 0.280 24 T C -0.152 174.544 174.700 -0.008 0.000 0.987 24 T CA -0.569 61.526 62.100 -0.008 0.000 0.993 24 T CB 1.354 70.219 68.868 -0.005 0.000 0.939 24 T HN 0.302 nan 8.240 nan 0.000 0.449 25 K N 2.877 123.273 120.400 -0.007 0.000 2.312 25 K HA 0.512 4.833 4.320 0.001 0.000 0.287 25 K C 0.091 176.688 176.600 -0.006 0.000 1.062 25 K CA -0.504 55.779 56.287 -0.007 0.000 0.934 25 K CB 0.999 33.495 32.500 -0.008 0.000 1.027 25 K HN 0.506 nan 8.250 nan 0.000 0.478 26 V N -0.384 119.527 119.914 -0.006 0.000 3.126 26 V HA 0.508 4.629 4.120 0.001 0.000 0.314 26 V C -0.670 175.419 176.094 -0.008 0.000 1.138 26 V CA -1.267 61.029 62.300 -0.006 0.000 1.034 26 V CB 2.029 33.850 31.823 -0.002 0.000 1.075 26 V HN 0.562 nan 8.190 nan 0.000 0.442 27 N N 1.528 120.223 118.700 -0.009 0.000 2.405 27 N HA 0.695 5.436 4.740 0.001 0.000 0.299 27 N C -0.044 175.460 175.510 -0.010 0.000 1.075 27 N CA -0.041 53.002 53.050 -0.012 0.000 0.884 27 N CB 1.988 40.465 38.487 -0.017 0.000 1.194 27 N HN 1.127 nan 8.380 nan 0.000 0.491 28 T N -2.483 112.066 114.554 -0.010 0.000 2.804 28 T HA 0.455 4.805 4.350 0.001 0.000 0.272 28 T C 1.340 176.034 174.700 -0.010 0.000 0.986 28 T CA -0.734 61.361 62.100 -0.009 0.000 0.999 28 T CB 0.327 69.191 68.868 -0.008 0.000 1.307 28 T HN 0.258 nan 8.240 nan 0.000 0.586 29 L N -0.285 120.933 121.223 -0.009 0.000 2.376 29 L HA 0.092 4.432 4.340 0.001 0.000 0.219 29 L C 2.407 179.271 176.870 -0.010 0.000 1.133 29 L CA 0.906 55.740 54.840 -0.010 0.000 0.816 29 L CB -0.466 41.588 42.059 -0.008 0.000 0.933 29 L HN 0.795 nan 8.230 nan 0.000 0.449 30 T N -2.106 112.443 114.554 -0.009 0.000 2.955 30 T HA 0.147 4.498 4.350 0.001 0.000 0.251 30 T C 0.222 174.917 174.700 -0.008 0.000 1.002 30 T CA 0.095 62.190 62.100 -0.008 0.000 0.970 30 T CB 0.739 69.602 68.868 -0.007 0.000 1.091 30 T HN 0.153 nan 8.240 nan 0.000 0.495 31 E N 0.711 120.905 120.200 -0.009 0.000 2.343 31 E HA 0.512 4.863 4.350 0.001 0.000 0.278 31 E C -1.302 175.292 176.600 -0.010 0.000 0.910 31 E CA -0.705 55.690 56.400 -0.009 0.000 0.757 31 E CB 2.109 31.804 29.700 -0.008 0.000 1.218 31 E HN -0.033 nan 8.360 nan 0.000 0.435 32 R N 1.540 122.034 120.500 -0.010 0.000 2.393 32 R HA 0.501 4.842 4.340 0.001 0.000 0.310 32 R C 0.042 176.336 176.300 -0.010 0.000 0.968 32 R CA 0.643 56.736 56.100 -0.011 0.000 0.867 32 R CB 1.197 31.490 30.300 -0.012 0.000 1.124 32 R HN 0.711 nan 8.270 nan 0.000 0.450 33 G N 4.502 113.296 108.800 -0.010 0.000 2.338 33 G HA2 -0.285 3.676 3.960 0.001 0.000 0.296 33 G HA3 -0.285 3.676 3.960 0.001 0.000 0.296 33 G C -0.095 174.801 174.900 -0.008 0.000 1.040 33 G CA 0.375 45.470 45.100 -0.009 0.000 1.004 33 G HN 0.616 nan 8.290 nan 0.000 0.509 34 I N -0.462 120.103 120.570 -0.008 0.000 2.472 34 I HA 0.413 4.584 4.170 0.001 0.000 0.290 34 I C 0.656 176.769 176.117 -0.007 0.000 1.016 34 I CA -0.751 60.545 61.300 -0.007 0.000 1.348 34 I CB 0.837 38.833 38.000 -0.007 0.000 1.417 34 I HN 0.289 nan 8.210 nan 0.000 0.521 35 E N 6.711 126.907 120.200 -0.007 0.000 2.194 35 E HA 0.340 4.691 4.350 0.001 0.000 0.284 35 E C -0.939 175.655 176.600 -0.009 0.000 1.035 35 E CA -0.594 55.801 56.400 -0.008 0.000 0.836 35 E CB 0.970 30.665 29.700 -0.008 0.000 1.070 35 E HN 0.469 nan 8.360 nan 0.000 0.401 36 V N 1.393 121.301 119.914 -0.010 0.000 2.994 36 V HA 0.314 4.435 4.120 0.001 0.000 0.318 36 V C 1.088 177.170 176.094 -0.020 0.000 1.085 36 V CA -0.788 61.505 62.300 -0.011 0.000 0.998 36 V CB 1.464 33.285 31.823 -0.004 0.000 1.063 36 V HN 0.551 nan 8.190 nan 0.000 0.447 37 V N 0.812 120.709 119.914 -0.029 0.000 2.295 37 V HA -0.030 4.091 4.120 0.001 0.000 0.246 37 V C 0.949 177.028 176.094 -0.025 0.000 1.049 37 V CA 2.545 64.810 62.300 -0.059 0.000 1.024 37 V CB -0.972 30.781 31.823 -0.117 0.000 0.648 37 V HN 1.062 nan 8.190 nan 0.000 0.447 38 N N -1.454 117.245 118.700 -0.000 0.000 2.396 38 N HA 0.665 5.405 4.740 0.001 0.000 0.275 38 N C -1.337 174.180 175.510 0.010 0.000 1.218 38 N CA 0.310 53.365 53.050 0.009 0.000 0.812 38 N CB 2.152 40.653 38.487 0.023 0.000 1.592 38 N HN 0.286 nan 8.380 nan 0.000 0.480 39 A N 0.369 123.194 122.820 0.008 0.000 2.574 39 A HA 0.641 4.962 4.320 0.001 0.000 0.297 39 A C -1.257 176.332 177.584 0.008 0.000 1.062 39 A CA -0.588 51.455 52.037 0.009 0.000 0.686 39 A CB 1.438 20.442 19.000 0.006 0.000 1.285 39 A HN 0.469 nan 8.150 nan 0.000 0.403 40 T N 0.313 114.873 114.554 0.010 0.000 2.841 40 T HA 0.553 4.904 4.350 0.001 0.000 0.283 40 T C -0.343 174.365 174.700 0.013 0.000 1.000 40 T CA -0.261 61.844 62.100 0.008 0.000 0.977 40 T CB 1.118 69.989 68.868 0.005 0.000 0.979 40 T HN 0.819 nan 8.240 nan 0.000 0.446 41 E N 1.555 121.762 120.200 0.012 0.000 2.398 41 E HA 0.235 4.586 4.350 0.001 0.000 0.263 41 E C 1.060 177.676 176.600 0.027 0.000 1.046 41 E CA 0.472 56.884 56.400 0.020 0.000 0.908 41 E CB 0.823 30.532 29.700 0.014 0.000 0.963 41 E HN 0.759 nan 8.360 nan 0.000 0.431 42 T N -0.200 114.391 114.554 0.062 0.000 3.004 42 T HA 0.240 4.590 4.350 0.001 0.000 0.266 42 T C -0.029 174.766 174.700 0.158 0.000 0.986 42 T CA -0.251 61.903 62.100 0.089 0.000 0.902 42 T CB 0.162 69.135 68.868 0.174 0.000 1.118 42 T HN 0.125 nan 8.240 nan 0.000 0.522 43 V N 2.577 122.567 119.914 0.127 0.000 2.328 43 V HA 0.522 4.643 4.120 0.001 0.000 0.278 43 V C -0.206 175.914 176.094 0.043 0.000 1.021 43 V CA -0.939 61.427 62.300 0.110 0.000 0.838 43 V CB 1.058 32.911 31.823 0.050 0.000 0.999 43 V HN 0.352 nan 8.190 nan 0.000 0.447 44 E N 3.512 123.732 120.200 0.033 0.000 2.290 44 E HA 0.260 4.610 4.350 0.001 0.000 0.277 44 E C 0.972 177.578 176.600 0.010 0.000 1.035 44 E CA 0.406 56.813 56.400 0.012 0.000 0.873 44 E CB 1.190 30.891 29.700 0.002 0.000 1.029 44 E HN 0.830 nan 8.360 nan 0.000 0.419 45 T N -0.428 114.132 114.554 0.009 0.000 3.004 45 T HA 0.152 4.503 4.350 0.001 0.000 0.266 45 T C 0.334 175.045 174.700 0.018 0.000 0.986 45 T CA -0.318 61.789 62.100 0.012 0.000 0.902 45 T CB 0.149 69.021 68.868 0.007 0.000 1.118 45 T HN 0.288 nan 8.240 nan 0.000 0.522 46 T N 4.006 118.571 114.554 0.017 0.000 2.739 46 T HA 0.428 4.779 4.350 0.001 0.000 0.298 46 T C -0.248 174.471 174.700 0.032 0.000 0.929 46 T CA -0.354 61.759 62.100 0.022 0.000 1.014 46 T CB 0.466 69.342 68.868 0.014 0.000 0.914 46 T HN 0.383 nan 8.240 nan 0.000 0.509 47 N N 2.962 121.691 118.700 0.049 0.000 2.508 47 N HA 0.437 5.178 4.740 0.001 0.000 0.285 47 N C -0.857 174.692 175.510 0.064 0.000 1.144 47 N CA -0.636 52.463 53.050 0.081 0.000 0.978 47 N CB 0.639 39.198 38.487 0.120 0.000 1.180 47 N HN 0.461 nan 8.380 nan 0.000 0.484 48 I N 2.168 122.780 120.570 0.070 0.000 2.354 48 I HA 0.211 4.382 4.170 0.001 0.000 0.286 48 I C 0.344 176.483 176.117 0.037 0.000 1.007 48 I CA -0.574 60.753 61.300 0.044 0.000 1.167 48 I CB 1.489 39.509 38.000 0.033 0.000 1.320 48 I HN 0.418 nan 8.210 nan 0.000 0.458 49 K N 5.812 126.227 120.400 0.026 0.000 3.358 49 K HA 0.141 4.462 4.320 0.001 0.000 0.297 49 K C -0.427 176.170 176.600 -0.006 0.000 1.064 49 K CA 0.143 56.434 56.287 0.007 0.000 1.144 49 K CB -0.247 32.260 32.500 0.011 0.000 1.289 49 K HN 0.372 nan 8.250 nan 0.000 0.372 50 K N 0.360 120.759 120.400 -0.001 0.000 2.536 50 K HA 0.384 4.705 4.320 0.001 0.000 0.269 50 K C -1.018 175.598 176.600 0.028 0.000 0.965 50 K CA -0.662 55.628 56.287 0.005 0.000 0.860 50 K CB 1.623 34.133 32.500 0.017 0.000 1.423 50 K HN -0.066 nan 8.250 nan 0.000 0.438 51 I N 2.188 122.774 120.570 0.027 0.000 2.308 51 I HA 0.117 4.287 4.170 0.001 0.000 0.293 51 I C -0.233 175.949 176.117 0.108 0.000 1.078 51 I CA -0.684 60.663 61.300 0.078 0.000 1.292 51 I CB 0.023 38.001 38.000 -0.038 0.000 1.423 51 I HN 0.522 nan 8.210 nan 0.000 0.493 52 c N 5.541 124.275 118.600 0.224 0.000 2.619 52 c HA 0.192 4.763 4.570 0.001 0.000 0.389 52 c C 1.804 176.017 174.090 0.204 0.000 1.314 52 c CA -0.253 56.186 56.329 0.183 0.000 1.678 52 c CB -0.794 41.809 42.510 0.155 0.000 2.398 52 c HN 0.862 nan 8.230 nan 0.000 0.582 53 T N -0.271 114.339 114.554 0.094 0.000 3.085 53 T HA 0.080 4.431 4.350 0.001 0.000 0.264 53 T C 0.394 175.125 174.700 0.052 0.000 1.019 53 T CA -0.101 62.031 62.100 0.052 0.000 0.910 53 T CB -0.026 68.841 68.868 -0.002 0.000 1.059 53 T HN 0.750 nan 8.240 nan 0.000 0.542 54 Q N 0.971 120.807 119.800 0.059 0.000 2.315 54 Q HA 0.348 4.689 4.340 0.001 0.000 0.289 54 Q C 1.366 177.396 176.000 0.049 0.000 1.044 54 Q CA 1.368 57.198 55.803 0.045 0.000 0.920 54 Q CB 0.031 28.793 28.738 0.039 0.000 1.214 54 Q HN 0.705 nan 8.270 nan 0.000 0.392 55 G N 3.153 111.975 108.800 0.036 0.000 2.189 55 G HA2 -0.295 3.666 3.960 0.001 0.000 0.267 55 G HA3 -0.295 3.666 3.960 0.001 0.000 0.267 55 G C -0.118 174.805 174.900 0.037 0.000 0.975 55 G CA 0.707 45.828 45.100 0.035 0.000 0.644 55 G HN 0.542 nan 8.290 nan 0.000 0.537 56 K N -0.789 119.633 120.400 0.037 0.000 2.306 56 K HA 0.688 5.009 4.320 0.001 0.000 0.236 56 K C 0.022 176.631 176.600 0.016 0.000 1.013 56 K CA -1.036 55.268 56.287 0.028 0.000 0.857 56 K CB 1.293 33.812 32.500 0.031 0.000 1.214 56 K HN 0.118 nan 8.250 nan 0.000 0.449 57 R N 1.973 122.480 120.500 0.010 0.000 2.396 57 R HA 0.269 4.610 4.340 0.001 0.000 0.292 57 R C -2.492 173.811 176.300 0.006 0.000 1.240 57 R CA -1.700 54.410 56.100 0.017 0.000 1.270 57 R CB 0.867 31.185 30.300 0.030 0.000 1.108 57 R HN 0.311 nan 8.270 nan 0.000 0.573 58 P HA 0.213 nan 4.420 nan 0.000 0.284 58 P C -0.761 176.516 177.300 -0.039 0.000 1.258 58 P CA -0.495 62.573 63.100 -0.054 0.000 0.824 58 P CB 1.696 33.351 31.700 -0.075 0.000 1.038 59 T N 1.153 115.645 114.554 -0.103 0.000 2.864 59 T HA 0.194 4.545 4.350 0.001 0.000 0.299 59 T C -0.819 173.695 174.700 -0.311 0.000 1.011 59 T CA -0.193 61.792 62.100 -0.191 0.000 0.975 59 T CB 0.347 69.040 68.868 -0.292 0.000 0.962 59 T HN 0.277 nan 8.240 nan 0.000 0.448 60 D N 3.503 123.758 120.400 -0.242 0.000 2.441 60 D HA 0.239 4.880 4.640 0.001 0.000 0.221 60 D C 1.215 177.295 176.300 -0.366 0.000 1.156 60 D CA -0.525 53.333 54.000 -0.237 0.000 0.896 60 D CB 0.508 41.246 40.800 -0.104 0.000 1.028 60 D HN 0.432 nan 8.370 nan 0.000 0.509 61 L N 2.890 123.777 121.223 -0.559 0.000 2.191 61 L HA -0.019 4.322 4.340 0.001 0.000 0.212 61 L C 2.016 178.717 176.870 -0.281 0.000 1.103 61 L CA 0.841 55.233 54.840 -0.747 0.000 0.769 61 L CB -0.678 40.998 42.059 -0.638 0.000 0.908 61 L HN 0.655 nan 8.230 nan 0.000 0.438 62 G N -0.066 108.637 108.800 -0.162 0.000 2.634 62 G HA2 -0.466 3.494 3.960 0.001 0.000 0.318 62 G HA3 -0.466 3.494 3.960 0.001 0.000 0.318 62 G C 0.715 175.590 174.900 -0.041 0.000 1.207 62 G CA 0.806 45.872 45.100 -0.056 0.000 0.987 62 G HN 0.374 nan 8.290 nan 0.000 0.547 63 Q N -0.485 119.320 119.800 0.007 0.000 2.369 63 Q HA 0.136 4.476 4.340 0.001 0.000 0.206 63 Q C 1.651 177.654 176.000 0.006 0.000 0.963 63 Q CA 0.687 56.493 55.803 0.005 0.000 0.894 63 Q CB 0.090 28.838 28.738 0.017 0.000 0.965 63 Q HN 0.586 nan 8.270 nan 0.000 0.475 64 c N 1.439 120.052 118.600 0.022 0.000 2.394 64 c HA 0.583 5.154 4.570 0.001 0.000 0.362 64 c C 0.992 175.026 174.090 -0.093 0.000 1.268 64 c CA -0.871 55.463 56.329 0.009 0.000 1.828 64 c CB -0.526 42.065 42.510 0.136 0.000 2.442 64 c HN 0.437 nan 8.230 nan 0.000 0.549 65 G N 5.215 113.967 108.800 -0.081 0.000 2.432 65 G HA2 0.378 4.339 3.960 0.001 0.000 0.257 65 G HA3 0.378 4.339 3.960 0.001 0.000 0.257 65 G C 0.527 175.322 174.900 -0.176 0.000 1.238 65 G CA -0.480 44.545 45.100 -0.125 0.000 0.838 65 G HN 0.980 nan 8.290 nan 0.000 0.547 66 L N 2.389 123.482 121.223 -0.217 0.000 2.043 66 L HA -0.119 4.222 4.340 0.001 0.000 0.212 66 L C 2.601 179.316 176.870 -0.258 0.000 1.075 66 L CA 1.669 56.367 54.840 -0.237 0.000 0.752 66 L CB -0.426 41.497 42.059 -0.228 0.000 0.891 66 L HN 0.606 nan 8.230 nan 0.000 0.432 67 L N -1.125 119.876 121.223 -0.370 0.000 2.141 67 L HA -0.065 4.275 4.340 0.001 0.000 0.209 67 L C 2.540 179.170 176.870 -0.400 0.000 1.094 67 L CA 0.924 55.400 54.840 -0.607 0.000 0.763 67 L CB -1.468 39.908 42.059 -1.139 0.000 0.908 67 L HN 0.451 nan 8.230 nan 0.000 0.437 68 G N 0.397 109.067 108.800 -0.216 0.000 2.485 68 G HA2 -0.333 3.628 3.960 0.001 0.000 0.221 68 G HA3 -0.333 3.628 3.960 0.001 0.000 0.221 68 G C 1.684 176.548 174.900 -0.059 0.000 1.115 68 G CA 1.451 46.500 45.100 -0.084 0.000 0.751 68 G HN 0.484 nan 8.290 nan 0.000 0.567 69 T N -0.605 113.915 114.554 -0.056 0.000 2.929 69 T HA 0.030 4.380 4.350 0.001 0.000 0.271 69 T C 2.292 176.998 174.700 0.010 0.000 1.085 69 T CA 1.155 63.279 62.100 0.040 0.000 1.125 69 T CB -0.183 68.778 68.868 0.154 0.000 0.874 69 T HN 0.263 nan 8.240 nan 0.000 0.494 70 L N 0.363 121.538 121.223 -0.079 0.000 2.202 70 L HA 0.293 4.634 4.340 0.001 0.000 0.205 70 L C 2.682 179.461 176.870 -0.152 0.000 1.083 70 L CA 0.863 55.638 54.840 -0.107 0.000 0.790 70 L CB -0.391 41.582 42.059 -0.143 0.000 0.942 70 L HN 0.360 nan 8.230 nan 0.000 0.452 71 I N -3.207 117.229 120.570 -0.223 0.000 2.927 71 I HA 0.396 4.567 4.170 0.001 0.000 0.268 71 I C 1.030 177.058 176.117 -0.148 0.000 1.153 71 I CA 0.566 61.635 61.300 -0.384 0.000 1.459 71 I CB -0.145 37.248 38.000 -1.011 0.000 1.149 71 I HN 0.177 nan 8.210 nan 0.000 0.443 72 G N 3.745 112.524 108.800 -0.034 0.000 2.756 72 G HA2 -0.115 3.846 3.960 0.001 0.000 0.272 72 G HA3 -0.115 3.846 3.960 0.001 0.000 0.272 72 G C -2.574 172.391 174.900 0.109 0.000 1.128 72 G CA -0.304 44.822 45.100 0.044 0.000 1.145 72 G HN 0.354 nan 8.290 nan 0.000 0.545 73 P HA 0.254 nan 4.420 nan 0.000 0.274 73 P C -1.798 175.501 177.300 -0.001 0.000 1.256 73 P CA -1.500 61.620 63.100 0.033 0.000 0.795 73 P CB 0.962 32.719 31.700 0.095 0.000 1.038 74 P HA -0.187 nan 4.420 nan 0.000 0.217 74 P C 1.450 178.744 177.300 -0.010 0.000 1.148 74 P CA 1.816 64.903 63.100 -0.021 0.000 0.828 74 P CB -0.245 31.441 31.700 -0.024 0.000 0.783 75 Q N -1.733 118.071 119.800 0.007 0.000 2.297 75 Q HA -0.110 4.231 4.340 0.001 0.000 0.208 75 Q C 1.406 177.437 176.000 0.051 0.000 0.981 75 Q CA 1.246 57.062 55.803 0.023 0.000 0.876 75 Q CB -1.078 27.679 28.738 0.031 0.000 0.921 75 Q HN 0.284 nan 8.270 nan 0.000 0.446 76 c N 0.321 118.952 118.600 0.052 0.000 3.000 76 c HA 0.190 4.761 4.570 0.001 0.000 0.286 76 c C 1.120 175.230 174.090 0.034 0.000 1.343 76 c CA -0.761 55.629 56.329 0.102 0.000 1.742 76 c CB -0.284 42.281 42.510 0.091 0.000 2.200 76 c HN 0.418 nan 8.230 nan 0.000 0.621 77 D N 1.956 122.339 120.400 -0.030 0.000 2.158 77 D HA -0.191 4.449 4.640 0.001 0.000 0.197 77 D C 2.204 178.433 176.300 -0.119 0.000 0.995 77 D CA 1.468 55.435 54.000 -0.055 0.000 0.846 77 D CB -0.228 40.537 40.800 -0.059 0.000 0.941 77 D HN 0.750 nan 8.370 nan 0.000 0.456 78 Q N -0.973 118.657 119.800 -0.284 0.000 2.403 78 Q HA 0.040 4.381 4.340 0.001 0.000 0.203 78 Q C 0.455 176.070 176.000 -0.641 0.000 0.932 78 Q CA 0.421 55.933 55.803 -0.485 0.000 0.945 78 Q CB -0.068 28.274 28.738 -0.659 0.000 1.045 78 Q HN 0.240 nan 8.270 nan 0.000 0.511 79 F N -0.168 119.768 119.950 -0.024 0.000 2.791 79 F HA 0.326 4.854 4.527 0.001 0.000 0.316 79 F C 0.982 176.862 175.800 0.134 0.000 1.134 79 F CA -0.595 57.396 58.000 -0.015 0.000 1.222 79 F CB 0.633 39.487 39.000 -0.244 0.000 1.034 79 F HN -0.044 nan 8.300 nan 0.000 0.516 80 L N 0.077 121.418 121.223 0.196 0.000 2.079 80 L HA -0.106 4.235 4.340 0.001 0.000 0.210 80 L C 0.391 177.377 176.870 0.194 0.000 1.081 80 L CA 1.716 56.650 54.840 0.156 0.000 0.752 80 L CB -0.201 41.901 42.059 0.072 0.000 0.896 80 L HN 0.183 nan 8.230 nan 0.000 0.433 81 E N -1.009 119.321 120.200 0.216 0.000 2.293 81 E HA 0.547 4.898 4.350 0.001 0.000 0.270 81 E C -1.349 175.442 176.600 0.317 0.000 0.879 81 E CA -0.573 55.932 56.400 0.175 0.000 0.756 81 E CB 2.360 32.110 29.700 0.083 0.000 1.208 81 E HN 0.037 nan 8.360 nan 0.000 0.428 82 F N -1.153 118.847 119.950 0.085 0.000 2.703 82 F HA 0.598 5.126 4.527 0.001 0.000 0.308 82 F C -1.265 174.572 175.800 0.062 0.000 1.126 82 F CA -0.902 57.155 58.000 0.095 0.000 0.959 82 F CB 1.526 40.623 39.000 0.163 0.000 1.297 82 F HN 0.257 nan 8.300 nan 0.000 0.441 83 S N 1.907 117.684 115.700 0.129 0.000 2.519 83 S HA 0.791 5.261 4.470 0.001 0.000 0.309 83 S C -1.226 173.452 174.600 0.129 0.000 1.100 83 S CA -0.215 57.998 58.200 0.022 0.000 1.059 83 S CB 1.355 64.568 63.200 0.022 0.000 1.008 83 S HN 1.022 nan 8.310 nan 0.000 0.478 84 S N 2.036 117.788 115.700 0.086 0.000 2.550 84 S HA 0.471 4.942 4.470 0.001 0.000 0.270 84 S C -1.023 173.599 174.600 0.037 0.000 1.145 84 S CA -0.594 57.668 58.200 0.105 0.000 0.852 84 S CB 1.388 64.714 63.200 0.209 0.000 1.119 84 S HN 0.846 nan 8.310 nan 0.000 0.465 85 D N 1.592 122.001 120.400 0.015 0.000 2.433 85 D HA 0.277 4.918 4.640 0.001 0.000 0.211 85 D C -0.111 176.166 176.300 -0.038 0.000 1.114 85 D CA 0.032 54.029 54.000 -0.006 0.000 0.837 85 D CB 0.277 41.080 40.800 0.004 0.000 0.984 85 D HN 0.210 nan 8.370 nan 0.000 0.505 86 L N 1.147 122.333 121.223 -0.063 0.000 2.573 86 L HA 0.425 4.766 4.340 0.001 0.000 0.260 86 L C -1.596 175.183 176.870 -0.151 0.000 0.997 86 L CA -0.516 54.233 54.840 -0.152 0.000 0.890 86 L CB 1.364 43.279 42.059 -0.239 0.000 1.179 86 L HN -0.051 nan 8.230 nan 0.000 0.439 87 I N 5.284 125.771 120.570 -0.137 0.000 2.312 87 I HA 0.323 4.494 4.170 0.001 0.000 0.291 87 I C -0.489 175.501 176.117 -0.212 0.000 1.031 87 I CA -0.282 60.923 61.300 -0.158 0.000 1.293 87 I CB 1.010 38.954 38.000 -0.093 0.000 1.403 87 I HN 0.428 nan 8.210 nan 0.000 0.484 88 I N 6.657 127.077 120.570 -0.249 0.000 2.339 88 I HA 0.259 4.430 4.170 0.001 0.000 0.290 88 I C 0.176 176.154 176.117 -0.232 0.000 0.994 88 I CA -0.254 60.909 61.300 -0.229 0.000 1.191 88 I CB 0.855 38.726 38.000 -0.214 0.000 1.343 88 I HN 0.501 nan 8.210 nan 0.000 0.458 89 E N 6.100 126.187 120.200 -0.190 0.000 2.266 89 E HA 0.532 4.883 4.350 0.001 0.000 0.277 89 E C -0.541 175.976 176.600 -0.138 0.000 1.018 89 E CA -0.930 55.365 56.400 -0.174 0.000 0.840 89 E CB 1.274 30.885 29.700 -0.149 0.000 1.082 89 E HN 0.321 nan 8.360 nan 0.000 0.395 90 R N 1.694 122.118 120.500 -0.127 0.000 2.740 90 R HA 0.245 4.586 4.340 0.001 0.000 0.282 90 R C 0.765 177.021 176.300 -0.074 0.000 0.969 90 R CA -0.665 55.379 56.100 -0.094 0.000 0.918 90 R CB 1.114 31.362 30.300 -0.087 0.000 1.175 90 R HN 0.587 nan 8.270 nan 0.000 0.464 91 R N 1.658 122.124 120.500 -0.057 0.000 2.139 91 R HA -0.156 4.184 4.340 0.001 0.000 0.243 91 R C 1.213 177.490 176.300 -0.039 0.000 1.145 91 R CA 2.121 58.195 56.100 -0.044 0.000 0.976 91 R CB 0.226 30.505 30.300 -0.034 0.000 0.866 91 R HN 0.611 nan 8.270 nan 0.000 0.449 92 E N 0.110 120.287 120.200 -0.038 0.000 2.489 92 E HA 0.006 4.357 4.350 0.001 0.000 0.193 92 E C 0.217 176.798 176.600 -0.031 0.000 1.057 92 E CA 0.474 56.857 56.400 -0.029 0.000 0.866 92 E CB 0.019 29.705 29.700 -0.023 0.000 0.916 92 E HN 0.361 nan 8.360 nan 0.000 0.500 93 G N 1.573 110.344 108.800 -0.048 0.000 2.378 93 G HA2 0.307 4.268 3.960 0.001 0.000 0.255 93 G HA3 0.307 4.268 3.960 0.001 0.000 0.255 93 G C -0.144 174.731 174.900 -0.041 0.000 1.270 93 G CA 0.302 45.369 45.100 -0.055 0.000 0.876 93 G HN 0.231 nan 8.290 nan 0.000 0.521 94 T N -0.636 113.903 114.554 -0.025 0.000 2.893 94 T HA 0.450 4.801 4.350 0.001 0.000 0.291 94 T C -0.051 174.652 174.700 0.004 0.000 1.028 94 T CA -0.869 61.229 62.100 -0.004 0.000 0.995 94 T CB 2.523 71.402 68.868 0.017 0.000 1.051 94 T HN 0.262 nan 8.240 nan 0.000 0.470 95 D N 0.747 121.162 120.400 0.024 0.000 2.301 95 D HA 0.170 4.811 4.640 0.001 0.000 0.206 95 D C 0.892 177.277 176.300 0.142 0.000 0.979 95 D CA 0.598 54.621 54.000 0.039 0.000 0.874 95 D CB 0.150 40.964 40.800 0.023 0.000 0.968 95 D HN 0.714 nan 8.370 nan 0.000 0.510 96 I N -1.701 118.976 120.570 0.179 0.000 2.957 96 I HA 0.352 4.523 4.170 0.001 0.000 0.310 96 I C 0.982 177.230 176.117 0.219 0.000 1.063 96 I CA -1.047 60.433 61.300 0.300 0.000 1.033 96 I CB 1.787 39.969 38.000 0.304 0.000 1.230 96 I HN -0.127 nan 8.210 nan 0.000 0.447 97 c N 0.143 118.875 118.600 0.220 0.000 2.378 97 c HA 0.365 4.936 4.570 0.001 0.000 0.389 97 c C 0.762 174.927 174.090 0.126 0.000 1.394 97 c CA -0.153 56.217 56.329 0.068 0.000 2.275 97 c CB -0.888 41.572 42.510 -0.083 0.000 2.567 97 c HN 0.727 nan 8.230 nan 0.000 0.556 98 Y N 4.780 125.121 120.300 0.067 0.000 2.335 98 Y HA 0.472 5.023 4.550 0.001 0.000 0.331 98 Y C -2.018 173.984 175.900 0.169 0.000 1.094 98 Y CA -2.224 55.958 58.100 0.136 0.000 1.253 98 Y CB 0.460 39.027 38.460 0.179 0.000 1.203 98 Y HN 0.220 nan 8.280 nan 0.000 0.508 99 P HA 0.204 nan 4.420 nan 0.000 0.264 99 P C -0.219 177.142 177.300 0.102 0.000 1.179 99 P CA 0.736 63.818 63.100 -0.030 0.000 0.763 99 P CB 0.505 32.109 31.700 -0.159 0.000 0.806 100 G N 0.959 109.809 108.800 0.083 0.000 2.353 100 G HA2 0.379 4.340 3.960 0.001 0.000 0.308 100 G HA3 0.379 4.340 3.960 0.001 0.000 0.308 100 G C -1.591 173.347 174.900 0.065 0.000 1.418 100 G CA -0.887 44.245 45.100 0.055 0.000 0.966 100 G HN 0.844 nan 8.290 nan 0.000 0.638 101 R N -0.913 119.594 120.500 0.011 0.000 2.867 101 R HA 0.814 5.155 4.340 0.001 0.000 0.268 101 R C -1.473 174.833 176.300 0.009 0.000 1.014 101 R CA -0.929 55.217 56.100 0.076 0.000 0.946 101 R CB 1.356 31.700 30.300 0.074 0.000 1.208 101 R HN 0.353 nan 8.270 nan 0.000 0.477 102 F N 0.572 120.528 119.950 0.011 0.000 2.375 102 F HA 0.269 4.796 4.527 0.001 0.000 0.333 102 F C 0.625 176.450 175.800 0.041 0.000 1.104 102 F CA 0.157 58.161 58.000 0.007 0.000 1.149 102 F CB 1.817 40.809 39.000 -0.013 0.000 1.190 102 F HN 0.408 nan 8.300 nan 0.000 0.533 103 T N 2.871 117.560 114.554 0.225 0.000 2.851 103 T HA 0.114 4.465 4.350 0.001 0.000 0.298 103 T C -0.099 174.869 174.700 0.446 0.000 0.977 103 T CA -0.391 61.870 62.100 0.268 0.000 1.126 103 T CB -0.235 68.800 68.868 0.279 0.000 0.916 103 T HN 0.667 nan 8.240 nan 0.000 0.529 104 N N 1.599 120.493 118.700 0.322 0.000 2.714 104 N HA -0.211 4.529 4.740 0.001 0.000 0.253 104 N C 1.234 176.962 175.510 0.363 0.000 1.024 104 N CA 0.717 53.969 53.050 0.337 0.000 0.726 104 N CB -0.627 38.072 38.487 0.354 0.000 0.908 104 N HN 0.876 nan 8.380 nan 0.000 0.542 105 E N -0.200 120.136 120.200 0.227 0.000 2.085 105 E HA -0.300 4.051 4.350 0.001 0.000 0.194 105 E C 1.465 178.048 176.600 -0.027 0.000 0.994 105 E CA 1.327 57.773 56.400 0.076 0.000 0.801 105 E CB -0.091 29.645 29.700 0.059 0.000 0.743 105 E HN 0.499 nan 8.360 nan 0.000 0.453 106 E N 1.085 121.300 120.200 0.025 0.000 2.107 106 E HA -0.072 4.278 4.350 0.001 0.000 0.191 106 E C 2.090 178.687 176.600 -0.005 0.000 0.982 106 E CA 1.281 57.674 56.400 -0.011 0.000 0.809 106 E CB -0.146 29.560 29.700 0.010 0.000 0.756 106 E HN 0.218 nan 8.360 nan 0.000 0.459 107 S N 0.301 116.052 115.700 0.084 0.000 2.359 107 S HA -0.180 4.291 4.470 0.001 0.000 0.224 107 S C 1.741 176.341 174.600 0.001 0.000 1.035 107 S CA 1.178 59.457 58.200 0.131 0.000 1.018 107 S CB -0.434 62.967 63.200 0.335 0.000 0.876 107 S HN 0.242 nan 8.310 nan 0.000 0.448 108 L N 1.989 123.119 121.223 -0.154 0.000 2.046 108 L HA -0.014 4.326 4.340 0.001 0.000 0.208 108 L C 2.284 178.915 176.870 -0.399 0.000 1.077 108 L CA 1.647 56.138 54.840 -0.581 0.000 0.747 108 L CB -0.519 40.962 42.059 -0.964 0.000 0.896 108 L HN 0.152 nan 8.230 nan 0.000 0.432 109 R N -1.097 119.228 120.500 -0.291 0.000 2.120 109 R HA -0.177 4.163 4.340 0.001 0.000 0.234 109 R C 2.190 178.374 176.300 -0.193 0.000 1.123 109 R CA 1.616 57.571 56.100 -0.243 0.000 0.975 109 R CB -0.266 29.919 30.300 -0.192 0.000 0.866 109 R HN 0.574 nan 8.270 nan 0.000 0.446 110 Q N 0.221 119.930 119.800 -0.151 0.000 2.123 110 Q HA -0.122 4.219 4.340 0.001 0.000 0.199 110 Q C 2.148 178.052 176.000 -0.160 0.000 0.966 110 Q CA 1.360 57.091 55.803 -0.119 0.000 0.845 110 Q CB -0.111 28.590 28.738 -0.062 0.000 0.907 110 Q HN 0.411 nan 8.270 nan 0.000 0.439 111 I N -2.472 117.975 120.570 -0.204 0.000 2.439 111 I HA -0.141 4.030 4.170 0.001 0.000 0.251 111 I C 1.784 177.612 176.117 -0.481 0.000 1.139 111 I CA 1.311 62.431 61.300 -0.299 0.000 1.438 111 I CB -0.285 37.568 38.000 -0.246 0.000 1.085 111 I HN 0.026 nan 8.210 nan 0.000 0.427 112 L N 0.271 121.262 121.223 -0.388 0.000 2.131 112 L HA 0.032 4.373 4.340 0.001 0.000 0.206 112 L C 2.798 179.528 176.870 -0.235 0.000 1.087 112 L CA 0.946 55.580 54.840 -0.343 0.000 0.767 112 L CB -0.468 41.456 42.059 -0.226 0.000 0.917 112 L HN 0.157 nan 8.230 nan 0.000 0.441 113 R N 0.440 120.823 120.500 -0.195 0.000 2.152 113 R HA -0.147 4.193 4.340 0.001 0.000 0.232 113 R C 1.817 178.038 176.300 -0.132 0.000 1.117 113 R CA 1.231 57.248 56.100 -0.138 0.000 0.981 113 R CB -0.154 30.072 30.300 -0.124 0.000 0.870 113 R HN 0.462 nan 8.270 nan 0.000 0.451 114 R N -0.017 120.376 120.500 -0.178 0.000 2.509 114 R HA 0.132 4.473 4.340 0.001 0.000 0.300 114 R C 1.220 177.400 176.300 -0.201 0.000 0.985 114 R CA 0.549 56.557 56.100 -0.153 0.000 1.092 114 R CB 0.342 30.566 30.300 -0.126 0.000 1.237 114 R HN -0.000 nan 8.270 nan 0.000 0.546 115 S N 0.178 115.700 115.700 -0.296 0.000 2.481 115 S HA 0.062 4.533 4.470 0.001 0.000 0.231 115 S C 1.582 176.106 174.600 -0.127 0.000 0.996 115 S CA 0.537 58.519 58.200 -0.363 0.000 0.942 115 S CB -0.148 62.726 63.200 -0.543 0.000 0.768 115 S HN 0.627 nan 8.310 nan 0.000 0.520 116 G N 0.572 109.311 108.800 -0.102 0.000 2.153 116 G HA2 0.245 4.206 3.960 0.001 0.000 0.252 116 G HA3 0.245 4.206 3.960 0.001 0.000 0.252 116 G C 0.869 175.695 174.900 -0.124 0.000 0.994 116 G CA 0.156 45.217 45.100 -0.065 0.000 0.698 116 G HN 1.931 nan 8.290 nan 0.000 0.521 117 G N -1.176 107.476 108.800 -0.246 0.000 2.661 117 G HA2 0.339 4.300 3.960 0.001 0.000 0.685 117 G HA3 0.339 4.300 3.960 0.001 0.000 0.685 117 G C -0.207 174.380 174.900 -0.523 0.000 1.298 117 G CA -0.159 44.492 45.100 -0.749 0.000 0.855 117 G HN 1.961 nan 8.290 nan 0.000 0.560 118 I N -1.875 118.240 120.570 -0.759 0.000 2.569 118 I HA 0.896 5.067 4.170 0.001 0.000 0.296 118 I C 0.476 176.492 176.117 -0.169 0.000 1.028 118 I CA -0.782 60.360 61.300 -0.264 0.000 1.082 118 I CB 2.316 40.233 38.000 -0.139 0.000 1.264 118 I HN 1.197 nan 8.210 nan 0.000 0.429 119 G N 4.455 113.234 108.800 -0.035 0.000 2.461 119 G HA2 0.496 4.456 3.960 0.001 0.000 0.323 119 G HA3 0.496 4.456 3.960 0.001 0.000 0.323 119 G C -0.917 174.030 174.900 0.079 0.000 1.229 119 G CA -0.742 44.373 45.100 0.025 0.000 0.941 119 G HN 0.549 nan 8.290 nan 0.000 0.477 120 K N 0.999 121.437 120.400 0.064 0.000 2.118 120 K HA 0.516 4.837 4.320 0.001 0.000 0.254 120 K C -0.650 176.013 176.600 0.105 0.000 0.961 120 K CA -0.508 55.815 56.287 0.059 0.000 0.876 120 K CB 2.585 35.098 32.500 0.021 0.000 1.077 120 K HN 0.633 nan 8.250 nan 0.000 0.440 121 E N 0.517 120.781 120.200 0.107 0.000 2.343 121 E HA 0.114 4.465 4.350 0.001 0.000 0.278 121 E C -1.383 175.238 176.600 0.035 0.000 0.910 121 E CA -0.332 56.143 56.400 0.125 0.000 0.757 121 E CB 2.333 32.208 29.700 0.291 0.000 1.218 121 E HN 0.488 nan 8.360 nan 0.000 0.435 122 S N 2.800 118.514 115.700 0.024 0.000 2.562 122 S HA 0.125 4.596 4.470 0.001 0.000 0.281 122 S C 0.985 175.536 174.600 -0.082 0.000 1.333 122 S CA 0.072 58.254 58.200 -0.030 0.000 1.052 122 S CB 0.461 63.665 63.200 0.006 0.000 0.884 122 S HN 0.593 nan 8.310 nan 0.000 0.506 123 M N 3.620 123.060 119.600 -0.267 0.000 2.502 123 M HA 0.212 4.693 4.480 0.001 0.000 0.243 123 M C 1.501 177.616 176.300 -0.309 0.000 1.130 123 M CA 0.623 55.619 55.300 -0.507 0.000 1.055 123 M CB -0.027 31.922 32.600 -1.085 0.000 1.457 123 M HN 1.002 nan 8.290 nan 0.000 0.488 124 G N 1.161 109.879 108.800 -0.135 0.000 2.160 124 G HA2 -0.261 3.700 3.960 0.001 0.000 0.251 124 G HA3 -0.261 3.700 3.960 0.001 0.000 0.251 124 G C -0.086 174.888 174.900 0.124 0.000 1.008 124 G CA -0.423 44.688 45.100 0.019 0.000 0.724 124 G HN 0.491 nan 8.290 nan 0.000 0.514 125 F N 2.089 122.058 119.950 0.030 0.000 2.444 125 F HA 0.434 4.962 4.527 0.001 0.000 0.360 125 F C 1.338 176.978 175.800 -0.267 0.000 1.106 125 F CA 0.013 57.940 58.000 -0.122 0.000 1.170 125 F CB 1.004 39.980 39.000 -0.041 0.000 1.113 125 F HN 0.199 nan 8.300 nan 0.000 0.521 126 T N 0.507 114.953 114.554 -0.180 0.000 2.912 126 T HA 0.610 4.961 4.350 0.001 0.000 0.288 126 T C -1.107 173.315 174.700 -0.465 0.000 1.030 126 T CA -0.763 61.218 62.100 -0.197 0.000 1.020 126 T CB 1.744 70.605 68.868 -0.011 0.000 1.056 126 T HN 0.338 nan 8.240 nan 0.000 0.480 127 Y N 0.287 120.660 120.300 0.122 0.000 2.512 127 Y HA 0.642 5.193 4.550 0.001 0.000 0.348 127 Y C 0.310 176.238 175.900 0.047 0.000 0.990 127 Y CA -0.913 57.243 58.100 0.093 0.000 1.033 127 Y CB 2.594 41.127 38.460 0.122 0.000 1.259 127 Y HN 1.009 nan 8.280 nan 0.000 0.461 128 S N -0.126 115.670 115.700 0.161 0.000 2.547 128 S HA 0.652 5.123 4.470 0.001 0.000 0.281 128 S C 0.279 174.889 174.600 0.017 0.000 1.118 128 S CA -0.387 57.856 58.200 0.071 0.000 0.947 128 S CB 1.538 64.760 63.200 0.036 0.000 1.053 128 S HN 1.634 nan 8.310 nan 0.000 0.482 129 G N 1.544 110.340 108.800 -0.007 0.000 2.136 129 G HA2 -0.182 3.779 3.960 0.001 0.000 0.242 129 G HA3 -0.182 3.779 3.960 0.001 0.000 0.242 129 G C -0.137 174.702 174.900 -0.102 0.000 0.989 129 G CA 0.448 45.517 45.100 -0.052 0.000 0.682 129 G HN 1.796 nan 8.290 nan 0.000 0.522 130 I N -4.387 116.136 120.570 -0.078 0.000 3.191 130 I HA 0.847 5.018 4.170 0.001 0.000 0.313 130 I C -0.166 175.933 176.117 -0.030 0.000 1.193 130 I CA -2.008 59.228 61.300 -0.108 0.000 0.968 130 I CB 1.405 39.265 38.000 -0.233 0.000 1.262 130 I HN -0.054 nan 8.210 nan 0.000 0.456 131 R N 0.668 121.155 120.500 -0.021 0.000 2.457 131 R HA 0.562 4.903 4.340 0.001 0.000 0.284 131 R C 0.020 176.303 176.300 -0.029 0.000 1.024 131 R CA -0.338 55.744 56.100 -0.030 0.000 1.025 131 R CB 1.544 31.803 30.300 -0.068 0.000 1.063 131 R HN 0.768 nan 8.270 nan 0.000 0.493 132 T N 0.320 114.852 114.554 -0.037 0.000 2.975 132 T HA -0.007 4.343 4.350 0.001 0.000 0.261 132 T C 0.461 175.135 174.700 -0.043 0.000 0.984 132 T CA -0.087 61.989 62.100 -0.039 0.000 0.911 132 T CB 0.129 69.015 68.868 0.030 0.000 1.127 132 T HN 0.627 nan 8.240 nan 0.000 0.514 133 N N 1.438 120.092 118.700 -0.077 0.000 2.327 133 N HA 0.186 4.927 4.740 0.001 0.000 0.231 133 N C 0.689 176.080 175.510 -0.198 0.000 1.130 133 N CA -0.372 52.626 53.050 -0.087 0.000 0.845 133 N CB -0.433 38.014 38.487 -0.065 0.000 1.073 133 N HN 0.198 nan 8.380 nan 0.000 0.496 134 G N -0.320 108.287 108.800 -0.322 0.000 2.265 134 G HA2 0.426 4.387 3.960 0.001 0.000 0.240 134 G HA3 0.426 4.387 3.960 0.001 0.000 0.240 134 G C -0.372 174.246 174.900 -0.470 0.000 1.270 134 G CA 0.255 44.953 45.100 -0.670 0.000 0.901 134 G HN 0.612 nan 8.290 nan 0.000 0.507 135 A N 1.576 124.128 122.820 -0.446 0.000 2.569 135 A HA 0.927 5.248 4.320 0.001 0.000 0.290 135 A C -0.274 177.289 177.584 -0.036 0.000 1.136 135 A CA -0.244 51.730 52.037 -0.104 0.000 0.710 135 A CB 2.147 21.120 19.000 -0.046 0.000 1.303 135 A HN 1.316 nan 8.150 nan 0.000 0.413 136 T N -1.124 113.524 114.554 0.156 0.000 2.894 136 T HA 0.478 4.829 4.350 0.001 0.000 0.309 136 T C 0.914 175.711 174.700 0.162 0.000 1.208 136 T CA 0.381 62.608 62.100 0.212 0.000 1.016 136 T CB 1.269 70.410 68.868 0.456 0.000 1.192 136 T HN 1.560 nan 8.240 nan 0.000 0.491 137 S N 1.907 117.688 115.700 0.135 0.000 2.515 137 S HA 0.109 4.580 4.470 0.001 0.000 0.231 137 S C 2.140 176.796 174.600 0.094 0.000 0.987 137 S CA 0.628 58.881 58.200 0.089 0.000 0.936 137 S CB -0.369 62.868 63.200 0.063 0.000 0.766 137 S HN 0.861 nan 8.310 nan 0.000 0.528 138 A N 0.319 123.229 122.820 0.149 0.000 2.014 138 A HA 0.165 4.486 4.320 0.001 0.000 0.218 138 A C 1.141 178.769 177.584 0.074 0.000 1.163 138 A CA 0.552 52.658 52.037 0.116 0.000 0.652 138 A CB -0.661 18.436 19.000 0.161 0.000 0.808 138 A HN 0.651 nan 8.150 nan 0.000 0.449 139 c N 1.852 120.497 118.600 0.075 0.000 2.248 139 c HA 0.508 5.078 4.570 0.001 0.000 0.320 139 c C 0.525 174.623 174.090 0.013 0.000 1.065 139 c CA -0.670 55.653 56.329 -0.011 0.000 1.558 139 c CB -0.997 41.443 42.510 -0.117 0.000 1.787 139 c HN 0.522 nan 8.230 nan 0.000 0.426 140 T N -0.068 114.492 114.554 0.010 0.000 2.845 140 T HA 0.631 4.981 4.350 0.001 0.000 0.288 140 T C -0.300 174.401 174.700 0.002 0.000 0.980 140 T CA -0.533 61.574 62.100 0.012 0.000 1.071 140 T CB 1.459 70.335 68.868 0.013 0.000 0.941 140 T HN 0.687 nan 8.240 nan 0.000 0.487 141 R N 2.231 122.734 120.500 0.006 0.000 3.033 141 R HA 0.401 4.742 4.340 0.001 0.000 0.236 141 R C -0.599 175.704 176.300 0.004 0.000 1.774 141 R CA -0.031 56.071 56.100 0.002 0.000 1.401 141 R CB -0.204 30.097 30.300 0.003 0.000 1.539 141 R HN 1.019 nan 8.270 nan 0.000 0.618 145 S N -0.098 115.612 115.700 0.016 0.000 2.525 145 S HA 0.537 5.008 4.470 0.001 0.000 0.285 145 S C 0.417 175.040 174.600 0.039 0.000 1.283 145 S CA 0.741 58.958 58.200 0.029 0.000 1.072 145 S CB 0.829 64.037 63.200 0.013 0.000 0.867 145 S HN 1.009 nan 8.310 nan 0.000 0.492 146 S N 2.110 117.852 115.700 0.070 0.000 2.840 146 S HA 0.865 5.336 4.470 0.001 0.000 0.307 146 S C -1.482 173.239 174.600 0.202 0.000 1.180 146 S CA -0.580 57.680 58.200 0.099 0.000 0.846 146 S CB 0.854 64.089 63.200 0.057 0.000 1.233 146 S HN 0.487 nan 8.310 nan 0.000 0.548 147 F N -0.012 119.923 119.950 -0.025 0.000 2.922 147 F HA 0.628 5.156 4.527 0.001 0.000 0.345 147 F C -1.559 174.166 175.800 -0.125 0.000 1.209 147 F CA -1.555 56.410 58.000 -0.058 0.000 1.018 147 F CB 0.474 39.524 39.000 0.084 0.000 1.472 147 F HN 0.683 nan 8.300 nan 0.000 0.521 148 Y N 1.757 121.554 120.300 -0.839 0.000 2.465 148 Y HA 0.376 4.927 4.550 0.001 0.000 0.331 148 Y C 1.274 177.046 175.900 -0.215 0.000 1.102 148 Y CA 0.335 58.106 58.100 -0.548 0.000 1.358 148 Y CB 0.811 38.818 38.460 -0.755 0.000 1.213 148 Y HN 0.612 nan 8.280 nan 0.000 0.525 149 A N 2.690 125.525 122.820 0.026 0.000 1.940 149 A HA -0.169 4.152 4.320 0.001 0.000 0.219 149 A C 1.799 179.412 177.584 0.048 0.000 1.176 149 A CA 1.581 53.644 52.037 0.043 0.000 0.631 149 A CB -0.173 18.842 19.000 0.026 0.000 0.814 149 A HN 0.777 nan 8.150 nan 0.000 0.446 150 E N -0.974 119.236 120.200 0.016 0.000 2.474 150 E HA 0.112 4.462 4.350 0.001 0.000 0.194 150 E C 0.220 176.830 176.600 0.016 0.000 1.041 150 E CA 0.262 56.660 56.400 -0.002 0.000 0.874 150 E CB 0.043 29.712 29.700 -0.051 0.000 0.914 150 E HN 0.537 nan 8.360 nan 0.000 0.498 151 M N 0.467 120.100 119.600 0.056 0.000 2.724 151 M HA 0.400 4.881 4.480 0.001 0.000 0.310 151 M C -0.068 176.403 176.300 0.286 0.000 1.217 151 M CA -0.719 54.651 55.300 0.117 0.000 0.894 151 M CB 1.748 34.394 32.600 0.077 0.000 1.719 151 M HN -0.391 nan 8.290 nan 0.000 0.479 152 K N 1.037 121.587 120.400 0.250 0.000 2.426 152 K HA 0.279 4.600 4.320 0.001 0.000 0.254 152 K C -1.350 175.332 176.600 0.136 0.000 0.936 152 K CA -0.287 56.133 56.287 0.223 0.000 0.801 152 K CB 2.056 34.624 32.500 0.113 0.000 1.139 152 K HN 0.673 nan 8.250 nan 0.000 0.424 153 W N 6.459 127.618 121.300 -0.237 0.000 2.507 153 W HA 0.212 4.873 4.660 0.001 0.000 0.334 153 W C -0.627 175.716 176.519 -0.293 0.000 1.165 153 W CA -1.098 55.953 57.345 -0.489 0.000 1.460 153 W CB -0.369 28.441 29.460 -1.084 0.000 1.404 153 W HN 0.449 nan 8.180 nan 0.000 0.435 154 L N 8.012 129.338 121.223 0.172 0.000 2.371 154 L HA 0.404 4.745 4.340 0.001 0.000 0.272 154 L C -0.202 176.911 176.870 0.405 0.000 1.124 154 L CA -0.823 54.132 54.840 0.193 0.000 0.816 154 L CB 0.402 42.574 42.059 0.188 0.000 1.129 154 L HN 0.179 nan 8.230 nan 0.000 0.448 155 L N -0.396 121.071 121.223 0.407 0.000 2.775 155 L HA 0.544 4.885 4.340 0.001 0.000 0.263 155 L C -0.160 176.922 176.870 0.353 0.000 1.017 155 L CA -1.044 54.051 54.840 0.425 0.000 0.891 155 L CB 0.704 42.725 42.059 -0.063 0.000 1.482 155 L HN 0.355 nan 8.230 nan 0.000 0.410 156 S N 0.679 116.589 115.700 0.349 0.000 2.563 156 S HA 0.101 4.572 4.470 0.001 0.000 0.269 156 S C 1.026 175.636 174.600 0.016 0.000 1.364 156 S CA -0.128 58.162 58.200 0.150 0.000 1.010 156 S CB 0.030 63.316 63.200 0.144 0.000 0.877 156 S HN 0.752 nan 8.310 nan 0.000 0.549 157 N N 2.020 120.710 118.700 -0.016 0.000 2.443 157 N HA -0.089 4.652 4.740 0.001 0.000 0.184 157 N C 0.642 176.128 175.510 -0.039 0.000 1.037 157 N CA 0.187 53.217 53.050 -0.033 0.000 0.896 157 N CB -0.622 37.845 38.487 -0.032 0.000 0.959 157 N HN 0.481 nan 8.380 nan 0.000 0.442 158 N N 0.739 119.430 118.700 -0.015 0.000 1.763 158 N HA -0.228 4.513 4.740 0.001 0.000 0.220 158 N C 0.270 175.801 175.510 0.035 0.000 1.280 158 N CA 0.806 53.864 53.050 0.014 0.000 0.885 158 N CB -0.604 37.889 38.487 0.011 0.000 1.341 158 N HN 0.292 nan 8.380 nan 0.000 0.667 159 A N 0.184 123.025 122.820 0.035 0.000 2.371 159 A HA 0.581 4.901 4.320 0.001 0.000 0.257 159 A C 0.584 178.225 177.584 0.095 0.000 1.089 159 A CA 0.016 52.082 52.037 0.047 0.000 0.794 159 A CB 0.509 19.525 19.000 0.025 0.000 1.029 159 A HN 0.289 nan 8.150 nan 0.000 0.488 160 A N 1.527 124.400 122.820 0.087 0.000 2.491 160 A HA 0.426 4.747 4.320 0.001 0.000 0.261 160 A C -0.165 177.515 177.584 0.160 0.000 1.101 160 A CA -0.124 51.989 52.037 0.127 0.000 0.772 160 A CB -0.493 18.557 19.000 0.083 0.000 1.043 160 A HN 0.928 nan 8.150 nan 0.000 0.501 161 F N 5.347 125.361 119.950 0.106 0.000 2.472 161 F HA 0.423 4.951 4.527 0.001 0.000 0.364 161 F C -1.884 173.964 175.800 0.081 0.000 1.090 161 F CA -1.897 56.177 58.000 0.123 0.000 1.188 161 F CB 0.804 39.923 39.000 0.199 0.000 1.105 161 F HN 0.383 nan 8.300 nan 0.000 0.536 162 P HA 0.011 nan 4.420 nan 0.000 0.271 162 P C -1.370 175.969 177.300 0.065 0.000 1.216 162 P CA -0.279 62.791 63.100 -0.049 0.000 0.771 162 P CB 0.651 32.256 31.700 -0.158 0.000 0.864 163 Q N 2.970 122.795 119.800 0.042 0.000 2.247 163 Q HA 0.156 4.497 4.340 0.001 0.000 0.288 163 Q C -0.794 175.127 176.000 -0.132 0.000 1.079 163 Q CA 1.313 57.106 55.803 -0.017 0.000 0.932 163 Q CB -0.115 28.602 28.738 -0.036 0.000 1.133 163 Q HN 0.376 nan 8.270 nan 0.000 0.377 164 M N 2.401 121.810 119.600 -0.319 0.000 2.662 164 M HA 0.513 4.993 4.480 0.001 0.000 0.310 164 M C -0.894 175.005 176.300 -0.668 0.000 1.204 164 M CA -0.689 54.313 55.300 -0.496 0.000 0.891 164 M CB 2.778 35.036 32.600 -0.570 0.000 1.732 164 M HN 0.539 nan 8.290 nan 0.000 0.467 165 T N 2.298 116.602 114.554 -0.418 0.000 2.881 165 T HA 0.545 4.896 4.350 0.001 0.000 0.290 165 T C -0.996 173.594 174.700 -0.183 0.000 1.000 165 T CA -0.968 60.958 62.100 -0.290 0.000 0.978 165 T CB 1.342 70.113 68.868 -0.162 0.000 0.997 165 T HN 0.331 nan 8.240 nan 0.000 0.443 166 K N 1.950 122.297 120.400 -0.088 0.000 2.507 166 K HA 0.790 5.111 4.320 0.001 0.000 0.252 166 K C -1.022 175.648 176.600 0.116 0.000 0.943 166 K CA -0.605 55.589 56.287 -0.155 0.000 0.808 166 K CB 2.437 34.579 32.500 -0.596 0.000 1.142 166 K HN 0.735 nan 8.250 nan 0.000 0.426 167 A N 2.705 125.689 122.820 0.273 0.000 2.374 167 A HA 0.724 5.045 4.320 0.001 0.000 0.317 167 A C -1.833 176.125 177.584 0.624 0.000 1.094 167 A CA -0.682 51.584 52.037 0.381 0.000 0.765 167 A CB 1.212 20.316 19.000 0.174 0.000 1.268 167 A HN 0.665 nan 8.150 nan 0.000 0.438 168 Y N 1.602 122.120 120.300 0.364 0.000 2.361 168 Y HA 0.589 5.139 4.550 0.001 0.000 0.328 168 Y C -0.287 175.695 175.900 0.138 0.000 1.044 168 Y CA -0.534 57.709 58.100 0.237 0.000 1.085 168 Y CB 1.343 39.912 38.460 0.182 0.000 1.194 168 Y HN 0.818 nan 8.280 nan 0.000 0.438 169 R N 4.444 124.645 120.500 -0.497 0.000 2.349 169 R HA 0.282 4.623 4.340 0.001 0.000 0.299 169 R C -0.736 175.063 176.300 -0.835 0.000 1.027 169 R CA -0.646 55.179 56.100 -0.458 0.000 0.958 169 R CB 0.664 30.829 30.300 -0.225 0.000 1.047 169 R HN 0.786 nan 8.270 nan 0.000 0.468 170 N N 5.502 123.967 118.700 -0.391 0.000 2.399 170 N HA 0.087 4.827 4.740 0.001 0.000 0.259 170 N C -2.056 173.408 175.510 -0.076 0.000 1.160 170 N CA -1.976 50.997 53.050 -0.128 0.000 0.946 170 N CB 1.172 39.735 38.487 0.126 0.000 1.156 170 N HN 0.412 nan 8.380 nan 0.000 0.489 171 P HA 0.178 nan 4.420 nan 0.000 0.253 171 P C -0.430 176.825 177.300 -0.074 0.000 1.459 171 P CA 0.115 63.171 63.100 -0.073 0.000 0.908 171 P CB 0.228 31.884 31.700 -0.073 0.000 1.470 172 R N 0.710 121.172 120.500 -0.062 0.000 2.832 172 R HA 0.255 4.596 4.340 0.001 0.000 0.271 172 R C 1.468 177.732 176.300 -0.060 0.000 0.996 172 R CA -0.641 55.371 56.100 -0.146 0.000 0.977 172 R CB 0.801 30.843 30.300 -0.431 0.000 1.168 172 R HN 0.013 nan 8.270 nan 0.000 0.482 173 N N 1.180 119.833 118.700 -0.080 0.000 2.430 173 N HA -0.167 4.573 4.740 0.001 0.000 0.186 173 N C 0.107 175.628 175.510 0.019 0.000 1.032 173 N CA 1.154 54.187 53.050 -0.028 0.000 0.893 173 N CB 0.219 38.682 38.487 -0.039 0.000 0.957 173 N HN 0.524 nan 8.380 nan 0.000 0.442 174 K N -0.088 120.338 120.400 0.044 0.000 2.466 174 K HA 0.524 4.845 4.320 0.001 0.000 0.260 174 K C -3.249 173.482 176.600 0.219 0.000 1.011 174 K CA -1.989 54.371 56.287 0.122 0.000 0.871 174 K CB 2.186 34.762 32.500 0.127 0.000 1.404 174 K HN -0.271 nan 8.250 nan 0.000 0.450 175 P HA 0.044 nan 4.420 nan 0.000 0.271 175 P C -0.919 176.405 177.300 0.040 0.000 1.216 175 P CA -0.141 63.047 63.100 0.147 0.000 0.776 175 P CB 1.012 32.793 31.700 0.134 0.000 0.881 176 A N 3.825 126.637 122.820 -0.014 0.000 2.290 176 A HA 0.399 4.719 4.320 0.001 0.000 0.310 176 A C -0.370 177.043 177.584 -0.284 0.000 1.202 176 A CA -0.641 51.139 52.037 -0.429 0.000 0.837 176 A CB 0.112 18.978 19.000 -0.224 0.000 1.139 176 A HN 0.551 nan 8.150 nan 0.000 0.509 177 L N 4.938 125.891 121.223 -0.449 0.000 2.312 177 L HA 0.344 4.685 4.340 0.001 0.000 0.287 177 L C -0.639 176.188 176.870 -0.071 0.000 1.091 177 L CA -0.179 54.554 54.840 -0.179 0.000 0.846 177 L CB -0.135 41.785 42.059 -0.232 0.000 1.219 177 L HN 0.503 nan 8.230 nan 0.000 0.439 178 I N 6.223 126.867 120.570 0.122 0.000 2.365 178 I HA 0.350 4.521 4.170 0.001 0.000 0.291 178 I C 0.109 176.452 176.117 0.377 0.000 1.004 178 I CA -0.316 61.140 61.300 0.260 0.000 1.311 178 I CB 1.213 39.452 38.000 0.398 0.000 1.401 178 I HN 0.400 nan 8.210 nan 0.000 0.491 179 I N 6.040 126.804 120.570 0.323 0.000 2.689 179 I HA 0.525 4.696 4.170 0.001 0.000 0.299 179 I C -0.731 175.594 176.117 0.345 0.000 1.059 179 I CA -0.629 60.777 61.300 0.177 0.000 1.055 179 I CB 1.789 39.780 38.000 -0.014 0.000 1.243 179 I HN 0.794 nan 8.210 nan 0.000 0.425 180 W N 2.459 123.810 121.300 0.086 0.000 3.074 180 W HA 0.816 5.476 4.660 0.001 0.000 0.332 180 W C -1.052 175.366 176.519 -0.170 0.000 1.253 180 W CA -1.115 56.147 57.345 -0.138 0.000 1.180 180 W CB 1.022 30.446 29.460 -0.061 0.000 1.445 180 W HN 0.710 nan 8.180 nan 0.000 0.573 181 G N 0.571 109.178 108.800 -0.322 0.000 2.524 181 G HA2 0.632 4.593 3.960 0.001 0.000 0.310 181 G HA3 0.632 4.593 3.960 0.001 0.000 0.310 181 G C -2.057 172.588 174.900 -0.425 0.000 1.279 181 G CA -1.100 43.619 45.100 -0.635 0.000 0.974 181 G HN 0.631 nan 8.290 nan 0.000 0.484 182 V N 2.216 121.905 119.914 -0.375 0.000 2.394 182 V HA 0.319 4.440 4.120 0.001 0.000 0.282 182 V C -0.088 175.732 176.094 -0.458 0.000 1.031 182 V CA -0.849 61.254 62.300 -0.329 0.000 0.881 182 V CB 1.342 33.024 31.823 -0.235 0.000 0.982 182 V HN 0.823 nan 8.190 nan 0.000 0.451 183 H N 5.485 124.253 119.070 -0.504 0.000 2.640 183 H HA 0.330 4.887 4.556 0.001 0.000 0.297 183 H C -0.787 174.364 175.328 -0.295 0.000 1.073 183 H CA -0.722 55.095 56.048 -0.385 0.000 1.305 183 H CB 0.490 30.067 29.762 -0.309 0.000 1.404 183 H HN 0.718 nan 8.280 nan 0.000 0.459 184 H N 4.088 122.918 119.070 -0.399 0.000 2.705 184 H HA 0.110 4.666 4.556 0.001 0.000 0.291 184 H C 0.302 175.360 175.328 -0.451 0.000 1.085 184 H CA -0.515 55.352 56.048 -0.301 0.000 1.357 184 H CB 0.941 30.633 29.762 -0.116 0.000 1.419 184 H HN 0.526 nan 8.280 nan 0.000 0.462 185 S N 1.913 117.447 115.700 -0.277 0.000 2.596 185 S HA -0.080 4.391 4.470 0.001 0.000 0.260 185 S C 1.651 176.282 174.600 0.051 0.000 1.336 185 S CA -0.525 57.625 58.200 -0.083 0.000 0.993 185 S CB 1.222 64.488 63.200 0.110 0.000 0.923 185 S HN 0.737 nan 8.310 nan 0.000 0.567 186 E N 1.023 121.291 120.200 0.113 0.000 2.152 186 E HA -0.065 4.285 4.350 0.001 0.000 0.192 186 E C 0.465 177.107 176.600 0.070 0.000 0.983 186 E CA 0.947 57.404 56.400 0.095 0.000 0.818 186 E CB 0.129 29.894 29.700 0.109 0.000 0.758 186 E HN 0.603 nan 8.360 nan 0.000 0.467 187 S N -2.633 113.112 115.700 0.075 0.000 2.638 187 S HA 0.330 4.800 4.470 0.001 0.000 0.274 187 S C 0.794 175.435 174.600 0.069 0.000 1.157 187 S CA -0.369 57.868 58.200 0.062 0.000 0.826 187 S CB 1.326 64.557 63.200 0.052 0.000 1.139 187 S HN -0.135 nan 8.310 nan 0.000 0.474 188 V N 1.868 121.819 119.914 0.061 0.000 2.295 188 V HA -0.165 3.955 4.120 0.001 0.000 0.246 188 V C 3.093 179.227 176.094 0.067 0.000 1.049 188 V CA 2.609 64.949 62.300 0.066 0.000 1.024 188 V CB -1.343 30.513 31.823 0.055 0.000 0.648 188 V HN 1.078 nan 8.190 nan 0.000 0.447 189 S N -0.203 115.528 115.700 0.052 0.000 2.383 189 S HA -0.306 4.165 4.470 0.001 0.000 0.229 189 S C 1.966 176.591 174.600 0.041 0.000 1.030 189 S CA 2.005 60.230 58.200 0.043 0.000 1.002 189 S CB -0.484 62.735 63.200 0.032 0.000 0.829 189 S HN 0.731 nan 8.310 nan 0.000 0.467 190 E N 0.804 121.035 120.200 0.053 0.000 2.077 190 E HA -0.237 4.113 4.350 0.001 0.000 0.193 190 E C 2.391 179.024 176.600 0.055 0.000 0.989 190 E CA 1.212 57.643 56.400 0.052 0.000 0.800 190 E CB -0.307 29.446 29.700 0.089 0.000 0.746 190 E HN 0.804 nan 8.360 nan 0.000 0.452 191 Q N -0.225 119.645 119.800 0.117 0.000 2.084 191 Q HA -0.146 4.195 4.340 0.001 0.000 0.202 191 Q C 1.918 178.020 176.000 0.170 0.000 0.978 191 Q CA 2.025 57.956 55.803 0.214 0.000 0.844 191 Q CB 0.013 28.894 28.738 0.238 0.000 0.898 191 Q HN 0.245 nan 8.270 nan 0.000 0.426 192 T N 0.825 115.443 114.554 0.106 0.000 2.788 192 T HA -0.164 4.187 4.350 0.001 0.000 0.268 192 T C 1.608 176.326 174.700 0.030 0.000 1.044 192 T CA 1.553 63.703 62.100 0.082 0.000 1.139 192 T CB -0.124 68.781 68.868 0.062 0.000 0.867 192 T HN 0.316 nan 8.240 nan 0.000 0.454 193 K N 0.837 121.227 120.400 -0.016 0.000 2.001 193 K HA 0.026 4.346 4.320 0.001 0.000 0.208 193 K C 2.160 178.672 176.600 -0.147 0.000 1.048 193 K CA 1.075 57.324 56.287 -0.063 0.000 0.932 193 K CB -0.231 32.230 32.500 -0.063 0.000 0.715 193 K HN 0.269 nan 8.250 nan 0.000 0.437 194 L N -0.345 120.694 121.223 -0.307 0.000 2.109 194 L HA -0.036 4.305 4.340 0.001 0.000 0.207 194 L C 0.842 177.372 176.870 -0.566 0.000 1.086 194 L CA 0.704 55.177 54.840 -0.610 0.000 0.760 194 L CB -0.296 41.123 42.059 -1.066 0.000 0.910 194 L HN 0.174 nan 8.230 nan 0.000 0.437 195 Y N -1.107 119.250 120.300 0.094 0.000 2.968 195 Y HA 0.610 5.161 4.550 0.001 0.000 0.316 195 Y C 1.078 177.055 175.900 0.129 0.000 1.359 195 Y CA -1.074 57.109 58.100 0.138 0.000 1.107 195 Y CB -0.268 38.229 38.460 0.062 0.000 1.374 195 Y HN -0.208 nan 8.280 nan 0.000 0.621 196 G N 0.056 109.053 108.800 0.329 0.000 2.588 196 G HA2 0.386 4.347 3.960 0.001 0.000 0.278 196 G HA3 0.386 4.347 3.960 0.001 0.000 0.278 196 G C -0.404 174.590 174.900 0.158 0.000 1.307 196 G CA -0.361 44.859 45.100 0.200 0.000 1.016 196 G HN 0.622 nan 8.290 nan 0.000 0.503 197 S N -1.603 114.163 115.700 0.110 0.000 2.632 197 S HA 0.749 5.219 4.470 0.001 0.000 0.271 197 S C 0.426 175.076 174.600 0.083 0.000 1.260 197 S CA 0.437 58.690 58.200 0.089 0.000 1.010 197 S CB 1.084 64.323 63.200 0.064 0.000 0.965 197 S HN 2.523 nan 8.310 nan 0.000 0.534 198 G N 1.366 110.208 108.800 0.071 0.000 2.541 198 G HA2 -0.101 3.860 3.960 0.001 0.000 0.686 198 G HA3 -0.101 3.860 3.960 0.001 0.000 0.686 198 G C -1.112 173.821 174.900 0.055 0.000 1.286 198 G CA -1.040 44.095 45.100 0.057 0.000 0.894 198 G HN 0.879 nan 8.290 nan 0.000 0.575 199 N N 1.255 119.979 118.700 0.041 0.000 2.411 199 N HA 0.145 4.886 4.740 0.001 0.000 0.265 199 N C 0.105 175.631 175.510 0.027 0.000 1.266 199 N CA 0.491 53.561 53.050 0.033 0.000 0.889 199 N CB 0.578 39.079 38.487 0.024 0.000 1.069 199 N HN 0.417 nan 8.380 nan 0.000 0.476 200 K N 2.428 122.838 120.400 0.017 0.000 2.185 200 K HA 0.434 4.754 4.320 0.001 0.000 0.269 200 K C -0.413 176.185 176.600 -0.002 0.000 0.987 200 K CA -0.586 55.693 56.287 -0.012 0.000 0.865 200 K CB 2.020 34.484 32.500 -0.060 0.000 1.090 200 K HN 0.386 nan 8.250 nan 0.000 0.450 201 L N 4.849 126.072 121.223 -0.001 0.000 2.470 201 L HA 0.528 4.869 4.340 0.001 0.000 0.268 201 L C -1.455 175.436 176.870 0.036 0.000 0.964 201 L CA -0.608 54.244 54.840 0.021 0.000 0.839 201 L CB 1.488 43.553 42.059 0.009 0.000 1.276 201 L HN 0.623 nan 8.230 nan 0.000 0.403 202 I N 3.964 124.588 120.570 0.090 0.000 2.418 202 I HA 0.368 4.538 4.170 0.001 0.000 0.287 202 I C -0.026 176.193 176.117 0.170 0.000 1.008 202 I CA -0.410 60.960 61.300 0.117 0.000 1.104 202 I CB 2.347 40.451 38.000 0.172 0.000 1.264 202 I HN 0.612 nan 8.210 nan 0.000 0.438 203 T N 3.199 117.798 114.554 0.076 0.000 2.824 203 T HA 0.738 5.089 4.350 0.001 0.000 0.282 203 T C -0.628 174.068 174.700 -0.007 0.000 0.993 203 T CA -0.718 61.408 62.100 0.043 0.000 0.967 203 T CB 1.706 70.557 68.868 -0.028 0.000 0.960 203 T HN 0.185 nan 8.240 nan 0.000 0.441 204 V N 3.750 123.663 119.914 -0.001 0.000 2.495 204 V HA 0.717 4.838 4.120 0.001 0.000 0.298 204 V C 0.091 176.144 176.094 -0.068 0.000 1.031 204 V CA -0.885 61.278 62.300 -0.228 0.000 0.871 204 V CB 1.513 33.029 31.823 -0.513 0.000 0.988 204 V HN 0.990 nan 8.190 nan 0.000 0.432 205 R N 2.638 123.030 120.500 -0.180 0.000 2.510 205 R HA 0.602 4.943 4.340 0.001 0.000 0.287 205 R C -0.318 175.946 176.300 -0.061 0.000 1.084 205 R CA -0.053 56.018 56.100 -0.048 0.000 0.934 205 R CB 2.057 32.316 30.300 -0.068 0.000 1.201 205 R HN 0.964 nan 8.270 nan 0.000 0.431 206 S N 0.935 116.660 115.700 0.041 0.000 2.795 206 S HA 0.256 4.727 4.470 0.001 0.000 0.308 206 S C 0.902 175.530 174.600 0.047 0.000 1.098 206 S CA -0.007 58.214 58.200 0.036 0.000 0.934 206 S CB 1.366 64.606 63.200 0.068 0.000 1.300 206 S HN 0.576 nan 8.310 nan 0.000 0.566 207 S N -0.457 115.271 115.700 0.047 0.000 2.562 207 S HA 0.218 4.688 4.470 0.001 0.000 0.221 207 S C 0.961 175.590 174.600 0.049 0.000 0.975 207 S CA 0.139 58.361 58.200 0.036 0.000 0.918 207 S CB -0.488 62.730 63.200 0.029 0.000 0.772 207 S HN 0.680 nan 8.310 nan 0.000 0.531 208 K N -0.956 119.495 120.400 0.084 0.000 2.450 208 K HA 0.268 4.589 4.320 0.001 0.000 0.206 208 K C -0.955 175.726 176.600 0.136 0.000 1.148 208 K CA -0.126 56.217 56.287 0.094 0.000 1.014 208 K CB 0.770 33.334 32.500 0.106 0.000 0.966 208 K HN 0.457 nan 8.250 nan 0.000 0.566 209 Y N 1.491 121.794 120.300 0.005 0.000 2.391 209 Y HA 0.338 4.888 4.550 0.001 0.000 0.341 209 Y C -1.448 174.436 175.900 -0.026 0.000 0.965 209 Y CA -0.636 57.468 58.100 0.006 0.000 1.067 209 Y CB 1.850 40.338 38.460 0.046 0.000 1.199 209 Y HN -0.180 nan 8.280 nan 0.000 0.450 210 Q N 4.802 124.385 119.800 -0.362 0.000 2.263 210 Q HA 0.414 4.755 4.340 0.001 0.000 0.262 210 Q C -2.024 173.708 176.000 -0.447 0.000 0.984 210 Q CA -0.772 54.875 55.803 -0.259 0.000 0.813 210 Q CB 1.912 30.557 28.738 -0.155 0.000 1.299 210 Q HN 0.713 nan 8.270 nan 0.000 0.428 211 Q N 1.483 121.086 119.800 -0.328 0.000 2.378 211 Q HA 0.474 4.815 4.340 0.001 0.000 0.262 211 Q C -2.012 173.754 176.000 -0.390 0.000 0.978 211 Q CA -0.430 55.125 55.803 -0.413 0.000 0.918 211 Q CB 1.984 30.415 28.738 -0.511 0.000 1.415 211 Q HN 0.573 nan 8.270 nan 0.000 0.409 212 S N 2.537 117.947 115.700 -0.484 0.000 2.501 212 S HA 0.891 5.362 4.470 0.001 0.000 0.301 212 S C -0.868 173.415 174.600 -0.528 0.000 1.096 212 S CA -0.568 57.424 58.200 -0.347 0.000 1.063 212 S CB 0.753 63.858 63.200 -0.158 0.000 1.042 212 S HN 0.411 nan 8.310 nan 0.000 0.494 213 F N 0.958 120.919 119.950 0.019 0.000 2.507 213 F HA 0.599 5.126 4.527 0.001 0.000 0.325 213 F C 0.626 176.441 175.800 0.025 0.000 1.116 213 F CA -0.615 57.405 58.000 0.033 0.000 0.930 213 F CB 2.491 41.530 39.000 0.065 0.000 1.146 213 F HN 0.749 nan 8.300 nan 0.000 0.447 214 T N 1.054 115.725 114.554 0.195 0.000 2.807 214 T HA 0.627 4.978 4.350 0.001 0.000 0.279 214 T C -2.732 172.056 174.700 0.148 0.000 0.993 214 T CA -2.322 59.852 62.100 0.123 0.000 0.970 214 T CB 1.724 70.638 68.868 0.076 0.000 0.950 214 T HN 0.250 nan 8.240 nan 0.000 0.441 215 P HA 0.284 nan 4.420 nan 0.000 0.272 215 P C -0.793 176.634 177.300 0.212 0.000 1.223 215 P CA -0.431 62.694 63.100 0.041 0.000 0.784 215 P CB 0.429 32.069 31.700 -0.100 0.000 0.923 216 N N 1.896 120.871 118.700 0.458 0.000 2.851 216 N HA 0.319 5.059 4.740 0.001 0.000 0.248 216 N C -2.632 172.971 175.510 0.155 0.000 1.221 216 N CA -2.368 50.817 53.050 0.224 0.000 0.847 216 N CB -0.075 38.476 38.487 0.107 0.000 1.150 216 N HN 0.109 nan 8.380 nan 0.000 0.507 217 P HA 0.259 nan 4.420 nan 0.000 0.269 217 P C 0.815 178.150 177.300 0.058 0.000 1.209 217 P CA 0.388 63.536 63.100 0.081 0.000 0.776 217 P CB 0.935 32.681 31.700 0.076 0.000 0.876 218 G N 1.050 109.881 108.800 0.052 0.000 2.352 218 G HA2 -0.194 3.766 3.960 0.001 0.000 0.204 218 G HA3 -0.194 3.766 3.960 0.001 0.000 0.204 218 G C 1.041 175.958 174.900 0.029 0.000 1.004 218 G CA 0.403 45.525 45.100 0.038 0.000 0.648 218 G HN 0.664 nan 8.290 nan 0.000 0.491 219 A N 0.052 122.887 122.820 0.026 0.000 1.935 219 A HA 0.645 4.966 4.320 0.001 0.000 0.214 219 A C 1.373 178.974 177.584 0.030 0.000 1.178 219 A CA 2.281 54.321 52.037 0.005 0.000 0.640 219 A CB -0.153 18.816 19.000 -0.053 0.000 0.825 219 A HN 1.468 nan 8.150 nan 0.000 0.447 230 I N 1.966 122.672 120.570 0.227 0.000 2.390 230 I HA 0.272 4.443 4.170 0.001 0.000 0.283 230 I C -0.867 174.979 176.117 -0.451 0.000 1.016 230 I CA -0.759 60.436 61.300 -0.175 0.000 1.151 230 I CB 1.731 39.530 38.000 -0.334 0.000 1.293 230 I HN 0.427 nan 8.210 nan 0.000 0.458 231 D N 6.464 126.607 120.400 -0.429 0.000 2.198 231 D HA 0.394 5.034 4.640 0.001 0.000 0.245 231 D C -0.605 175.107 176.300 -0.979 0.000 1.079 231 D CA 0.068 53.758 54.000 -0.517 0.000 0.854 231 D CB 1.485 42.176 40.800 -0.182 0.000 1.148 231 D HN 0.094 nan 8.370 nan 0.000 0.456 232 F N 1.793 121.215 119.950 -0.881 0.000 2.422 232 F HA 0.331 4.858 4.527 0.001 0.000 0.333 232 F C 1.078 176.206 175.800 -1.121 0.000 1.095 232 F CA -0.482 56.873 58.000 -1.076 0.000 1.038 232 F CB 1.308 39.417 39.000 -1.484 0.000 1.156 232 F HN 0.168 nan 8.300 nan 0.000 0.483 233 H N 1.737 120.418 119.070 -0.648 0.000 2.865 233 H HA 0.373 4.930 4.556 0.001 0.000 0.372 233 H C -1.153 173.554 175.328 -1.035 0.000 1.173 233 H CA -0.909 54.722 56.048 -0.695 0.000 1.147 233 H CB 2.594 31.905 29.762 -0.752 0.000 1.805 233 H HN 0.768 nan 8.280 nan 0.000 0.553 234 W N 1.280 122.195 121.300 -0.642 0.000 3.118 234 W HA 0.551 5.212 4.660 0.001 0.000 0.328 234 W C -2.163 174.302 176.519 -0.091 0.000 1.239 234 W CA -1.111 55.992 57.345 -0.403 0.000 1.176 234 W CB 0.878 30.275 29.460 -0.106 0.000 1.433 234 W HN 0.521 nan 8.180 nan 0.000 0.562 235 L N 0.022 121.398 121.223 0.255 0.000 2.469 235 L HA 0.745 5.086 4.340 0.001 0.000 0.256 235 L C -1.725 175.319 176.870 0.289 0.000 1.006 235 L CA -1.337 53.563 54.840 0.100 0.000 0.832 235 L CB 1.588 43.520 42.059 -0.212 0.000 1.421 235 L HN 0.403 nan 8.230 nan 0.000 0.410 236 L N 2.387 123.765 121.223 0.258 0.000 2.264 236 L HA 0.546 4.887 4.340 0.001 0.000 0.289 236 L C -0.657 176.307 176.870 0.157 0.000 1.044 236 L CA -0.477 54.496 54.840 0.223 0.000 0.807 236 L CB 1.529 43.746 42.059 0.263 0.000 1.192 236 L HN 0.585 nan 8.230 nan 0.000 0.425 237 L N 3.924 125.227 121.223 0.133 0.000 2.265 237 L HA 0.385 4.726 4.340 0.001 0.000 0.289 237 L C -0.140 176.806 176.870 0.126 0.000 1.033 237 L CA -0.116 54.802 54.840 0.131 0.000 0.814 237 L CB 0.694 42.851 42.059 0.162 0.000 1.203 237 L HN 0.438 nan 8.230 nan 0.000 0.423 238 D N 6.439 126.905 120.400 0.109 0.000 2.400 238 D HA 0.113 4.753 4.640 0.001 0.000 0.238 238 D C -2.288 174.066 176.300 0.090 0.000 1.157 238 D CA -0.890 53.169 54.000 0.098 0.000 0.889 238 D CB 0.464 41.312 40.800 0.080 0.000 1.199 238 D HN 0.365 nan 8.370 nan 0.000 0.436 239 P HA -0.059 nan 4.420 nan 0.000 0.263 239 P C 0.512 177.830 177.300 0.031 0.000 1.175 239 P CA 0.556 63.691 63.100 0.059 0.000 0.761 239 P CB 0.303 32.031 31.700 0.047 0.000 0.794 240 N N -0.152 118.551 118.700 0.006 0.000 2.895 240 N HA -0.237 4.503 4.740 0.001 0.000 0.237 240 N C -0.084 175.419 175.510 -0.012 0.000 0.934 240 N CA 1.566 54.608 53.050 -0.014 0.000 0.984 240 N CB -1.437 37.045 38.487 -0.007 0.000 1.089 240 N HN 0.467 nan 8.380 nan 0.000 0.604 241 D N -0.895 119.510 120.400 0.008 0.000 2.329 241 D HA 0.389 5.030 4.640 0.001 0.000 0.246 241 D C -0.472 175.829 176.300 0.002 0.000 1.111 241 D CA 0.529 54.538 54.000 0.015 0.000 0.941 241 D CB 0.786 41.611 40.800 0.042 0.000 1.169 241 D HN 0.149 nan 8.370 nan 0.000 0.441 242 T N 1.250 115.808 114.554 0.008 0.000 2.824 242 T HA 0.357 4.708 4.350 0.001 0.000 0.282 242 T C -0.815 173.897 174.700 0.020 0.000 0.993 242 T CA -0.593 61.513 62.100 0.011 0.000 0.967 242 T CB 1.490 70.359 68.868 0.002 0.000 0.960 242 T HN 0.179 nan 8.240 nan 0.000 0.441 243 V N 4.223 124.169 119.914 0.054 0.000 2.407 243 V HA 0.570 4.691 4.120 0.001 0.000 0.278 243 V C -0.345 175.661 176.094 -0.146 0.000 1.037 243 V CA 0.023 62.275 62.300 -0.080 0.000 0.900 243 V CB 1.215 32.980 31.823 -0.098 0.000 0.983 243 V HN 0.999 nan 8.190 nan 0.000 0.459 244 T N 8.235 122.624 114.554 -0.275 0.000 2.770 244 T HA 0.551 4.901 4.350 0.001 0.000 0.283 244 T C -0.733 173.736 174.700 -0.385 0.000 0.988 244 T CA 0.085 62.064 62.100 -0.201 0.000 0.957 244 T CB 0.647 69.457 68.868 -0.096 0.000 0.930 244 T HN 0.438 nan 8.240 nan 0.000 0.443 245 F N 1.837 121.786 119.950 -0.001 0.000 2.415 245 F HA 0.474 5.001 4.527 0.001 0.000 0.348 245 F C 1.033 176.765 175.800 -0.114 0.000 1.119 245 F CA -0.689 57.274 58.000 -0.061 0.000 1.069 245 F CB 1.596 40.607 39.000 0.019 0.000 1.124 245 F HN 0.332 nan 8.300 nan 0.000 0.472 246 T N 5.273 119.838 114.554 0.018 0.000 2.809 246 T HA 0.662 5.013 4.350 0.001 0.000 0.284 246 T C -1.085 173.555 174.700 -0.099 0.000 0.992 246 T CA -0.478 61.531 62.100 -0.151 0.000 0.957 246 T CB 0.567 69.364 68.868 -0.118 0.000 0.942 246 T HN 0.423 nan 8.240 nan 0.000 0.439 247 F N 1.273 121.097 119.950 -0.210 0.000 2.693 247 F HA 0.650 5.178 4.527 0.001 0.000 0.309 247 F C -0.191 175.568 175.800 -0.069 0.000 1.129 247 F CA -1.237 56.621 58.000 -0.236 0.000 0.948 247 F CB 1.230 39.915 39.000 -0.526 0.000 1.315 247 F HN 0.376 nan 8.300 nan 0.000 0.447 248 N N 0.113 118.871 118.700 0.097 0.000 2.387 248 N HA 0.539 5.279 4.740 0.001 0.000 0.259 248 N C -0.232 175.181 175.510 -0.161 0.000 1.369 248 N CA 0.126 53.267 53.050 0.153 0.000 0.867 248 N CB 1.111 39.666 38.487 0.115 0.000 1.341 248 N HN 1.522 nan 8.380 nan 0.000 0.495 249 G N -1.110 107.313 108.800 -0.628 0.000 2.369 249 G HA2 0.489 4.450 3.960 0.001 0.000 0.307 249 G HA3 0.489 4.450 3.960 0.001 0.000 0.307 249 G C -0.134 174.207 174.900 -0.932 0.000 1.327 249 G CA -0.019 44.399 45.100 -1.137 0.000 0.963 249 G HN 1.061 nan 8.290 nan 0.000 0.590 250 A N -1.569 120.290 122.820 -1.601 0.000 2.799 250 A HA -0.098 4.222 4.320 0.001 0.000 0.274 250 A C 0.382 177.753 177.584 -0.355 0.000 1.393 250 A CA 2.143 53.678 52.037 -0.836 0.000 0.909 250 A CB -1.817 16.885 19.000 -0.496 0.000 1.012 250 A HN 2.282 nan 8.150 nan 0.000 0.653 251 F N 0.742 120.360 119.950 -0.552 0.000 2.388 251 F HA 0.607 5.134 4.527 0.001 0.000 0.358 251 F C -0.148 175.403 175.800 -0.416 0.000 1.122 251 F CA -1.942 55.758 58.000 -0.501 0.000 1.056 251 F CB 0.725 39.262 39.000 -0.771 0.000 1.155 251 F HN 0.121 nan 8.300 nan 0.000 0.461 252 I N 6.621 126.668 120.570 -0.873 0.000 2.287 252 I HA 0.313 4.484 4.170 0.001 0.000 0.290 252 I C 0.471 175.995 176.117 -0.988 0.000 1.069 252 I CA -0.504 60.377 61.300 -0.699 0.000 1.237 252 I CB -0.036 37.677 38.000 -0.479 0.000 1.418 252 I HN 0.642 nan 8.210 nan 0.000 0.481 253 A N 10.140 132.470 122.820 -0.817 0.000 2.316 253 A HA 0.756 5.077 4.320 0.001 0.000 0.284 253 A C -2.339 175.134 177.584 -0.185 0.000 1.115 253 A CA -1.257 50.370 52.037 -0.684 0.000 0.812 253 A CB 0.222 19.087 19.000 -0.224 0.000 1.064 253 A HN 0.450 nan 8.150 nan 0.000 0.489 254 P HA 0.180 nan 4.420 nan 0.000 0.279 254 P C -0.523 176.842 177.300 0.109 0.000 1.239 254 P CA 0.159 63.273 63.100 0.023 0.000 0.789 254 P CB 1.545 33.261 31.700 0.027 0.000 0.933 255 D N 2.125 122.559 120.400 0.057 0.000 2.324 255 D HA 0.062 4.702 4.640 0.001 0.000 0.212 255 D C 0.267 176.526 176.300 -0.067 0.000 0.984 255 D CA 0.779 54.813 54.000 0.057 0.000 0.885 255 D CB 0.590 41.449 40.800 0.097 0.000 0.996 255 D HN 0.252 nan 8.370 nan 0.000 0.505 256 R N -0.952 119.496 120.500 -0.086 0.000 2.837 256 R HA 0.574 4.915 4.340 0.001 0.000 0.271 256 R C -1.002 175.193 176.300 -0.174 0.000 0.993 256 R CA -0.685 55.340 56.100 -0.125 0.000 0.931 256 R CB 2.178 32.441 30.300 -0.061 0.000 1.206 256 R HN -0.104 nan 8.270 nan 0.000 0.474 257 T N -0.465 113.953 114.554 -0.226 0.000 2.930 257 T HA 0.536 4.886 4.350 0.001 0.000 0.290 257 T C -0.724 173.772 174.700 -0.340 0.000 1.052 257 T CA -0.447 61.472 62.100 -0.300 0.000 1.017 257 T CB 1.483 70.093 68.868 -0.429 0.000 1.137 257 T HN 0.441 nan 8.240 nan 0.000 0.511 258 S N 1.232 116.650 115.700 -0.470 0.000 2.549 258 S HA 0.776 5.246 4.470 0.001 0.000 0.297 258 S C -1.393 172.685 174.600 -0.869 0.000 1.115 258 S CA -0.467 57.458 58.200 -0.458 0.000 1.059 258 S CB 0.581 63.602 63.200 -0.298 0.000 1.046 258 S HN 0.545 nan 8.310 nan 0.000 0.506 259 F N 1.512 121.289 119.950 -0.288 0.000 2.547 259 F HA 0.538 5.066 4.527 0.001 0.000 0.316 259 F C -0.560 175.074 175.800 -0.276 0.000 1.121 259 F CA -0.974 56.811 58.000 -0.358 0.000 0.911 259 F CB 1.044 39.941 39.000 -0.171 0.000 1.179 259 F HN 0.402 nan 8.300 nan 0.000 0.443 260 F N 2.094 122.108 119.950 0.106 0.000 2.418 260 F HA 0.493 5.020 4.527 0.001 0.000 0.341 260 F C 0.890 176.695 175.800 0.008 0.000 1.120 260 F CA -0.933 57.069 58.000 0.002 0.000 1.232 260 F CB 0.434 39.428 39.000 -0.009 0.000 1.175 260 F HN 0.340 nan 8.300 nan 0.000 0.569 264 E N 0.258 120.453 120.200 -0.009 0.000 2.238 264 E HA 0.716 5.067 4.350 0.001 0.000 0.267 264 E C -0.433 176.151 176.600 -0.026 0.000 0.887 264 E CA -0.269 56.119 56.400 -0.021 0.000 0.769 264 E CB 2.137 31.834 29.700 -0.006 0.000 1.187 264 E HN 0.782 nan 8.360 nan 0.000 0.416 265 S N 1.382 117.057 115.700 -0.040 0.000 2.625 265 S HA 0.699 5.170 4.470 0.001 0.000 0.271 265 S C -1.658 172.917 174.600 -0.041 0.000 1.161 265 S CA -0.961 57.218 58.200 -0.036 0.000 0.820 265 S CB 0.963 64.141 63.200 -0.037 0.000 1.137 265 S HN 0.304 nan 8.310 nan 0.000 0.470 266 L N 1.285 122.481 121.223 -0.044 0.000 2.329 266 L HA 0.831 5.172 4.340 0.001 0.000 0.279 266 L C 0.284 177.101 176.870 -0.088 0.000 1.014 266 L CA 0.053 54.866 54.840 -0.044 0.000 0.814 266 L CB 1.412 43.471 42.059 0.000 0.000 1.257 266 L HN 1.098 nan 8.230 nan 0.000 0.424 267 G N 3.951 112.703 108.800 -0.079 0.000 2.356 267 G HA2 0.575 4.535 3.960 0.001 0.000 0.298 267 G HA3 0.575 4.535 3.960 0.001 0.000 0.298 267 G C -1.398 173.442 174.900 -0.099 0.000 1.145 267 G CA -0.339 44.699 45.100 -0.102 0.000 0.850 267 G HN 0.512 nan 8.290 nan 0.000 0.487 268 V N 2.199 122.031 119.914 -0.137 0.000 2.709 268 V HA 0.394 4.515 4.120 0.001 0.000 0.308 268 V C -0.391 175.637 176.094 -0.109 0.000 1.062 268 V CA -0.766 61.462 62.300 -0.120 0.000 0.901 268 V CB 1.940 33.633 31.823 -0.216 0.000 1.003 268 V HN 0.797 nan 8.190 nan 0.000 0.425 269 Q N 2.276 122.035 119.800 -0.069 0.000 2.348 269 Q HA 0.739 5.080 4.340 0.001 0.000 0.265 269 Q C -0.686 175.278 176.000 -0.061 0.000 0.998 269 Q CA -0.141 55.620 55.803 -0.070 0.000 0.831 269 Q CB 2.068 30.774 28.738 -0.053 0.000 1.251 269 Q HN 0.757 nan 8.270 nan 0.000 0.456 270 S N 0.995 116.649 115.700 -0.077 0.000 2.588 270 S HA 0.249 4.719 4.470 0.001 0.000 0.269 270 S C -1.252 173.305 174.600 -0.071 0.000 1.157 270 S CA -0.627 57.526 58.200 -0.078 0.000 0.824 270 S CB 1.174 64.317 63.200 -0.096 0.000 1.126 270 S HN 0.760 nan 8.310 nan 0.000 0.464 271 D N 1.079 121.442 120.400 -0.062 0.000 2.440 271 D HA 0.316 4.957 4.640 0.001 0.000 0.216 271 D C 0.331 176.602 176.300 -0.049 0.000 1.150 271 D CA -0.136 53.834 54.000 -0.051 0.000 0.832 271 D CB 0.266 41.044 40.800 -0.037 0.000 0.992 271 D HN 0.522 nan 8.370 nan 0.000 0.502 272 A N 2.039 124.822 122.820 -0.061 0.000 2.301 272 A HA 0.551 4.872 4.320 0.001 0.000 0.298 272 A C -2.284 175.273 177.584 -0.046 0.000 1.185 272 A CA -1.227 50.778 52.037 -0.053 0.000 0.830 272 A CB 0.455 19.414 19.000 -0.068 0.000 1.112 272 A HN 0.034 nan 8.150 nan 0.000 0.508 273 P HA 0.114 nan 4.420 nan 0.000 0.268 273 P C -0.373 176.912 177.300 -0.025 0.000 1.208 273 P CA 0.086 63.170 63.100 -0.027 0.000 0.777 273 P CB 0.472 32.161 31.700 -0.017 0.000 0.875 274 L N 1.639 122.846 121.223 -0.027 0.000 2.439 274 L HA 0.282 4.623 4.340 0.001 0.000 0.269 274 L C 0.970 177.837 176.870 -0.005 0.000 1.179 274 L CA 0.603 55.430 54.840 -0.022 0.000 0.828 274 L CB 0.091 42.132 42.059 -0.030 0.000 1.106 274 L HN 0.468 nan 8.230 nan 0.000 0.467 275 D N -0.360 120.045 120.400 0.008 0.000 2.652 275 D HA 0.149 4.789 4.640 0.001 0.000 0.285 275 D C 0.589 176.903 176.300 0.023 0.000 1.173 275 D CA 0.440 54.449 54.000 0.015 0.000 0.981 275 D CB 1.872 42.684 40.800 0.021 0.000 1.440 275 D HN 0.563 nan 8.370 nan 0.000 0.485 276 S N -1.394 114.319 115.700 0.021 0.000 2.853 276 S HA -0.296 4.175 4.470 0.001 0.000 0.317 276 S C 0.637 175.250 174.600 0.022 0.000 1.307 276 S CA 1.649 59.860 58.200 0.019 0.000 1.101 276 S CB -2.868 60.341 63.200 0.015 0.000 1.242 276 S HN 0.847 nan 8.310 nan 0.000 0.741 277 c N -0.029 118.589 118.600 0.030 0.000 2.529 277 c HA 0.895 5.466 4.570 0.001 0.000 0.329 277 c C -0.027 174.090 174.090 0.046 0.000 1.194 277 c CA -1.216 55.132 56.329 0.032 0.000 1.779 277 c CB 1.468 43.997 42.510 0.031 0.000 2.322 277 c HN 0.687 nan 8.230 nan 0.000 0.500 278 R N 0.950 121.471 120.500 0.035 0.000 2.514 278 R HA 0.710 5.050 4.340 0.001 0.000 0.301 278 R C -0.210 176.099 176.300 0.015 0.000 0.962 278 R CA 0.147 56.272 56.100 0.041 0.000 0.882 278 R CB 1.800 32.117 30.300 0.027 0.000 1.143 278 R HN 1.255 nan 8.270 nan 0.000 0.452 279 G N 1.166 109.978 108.800 0.019 0.000 2.646 279 G HA2 0.225 4.185 3.960 0.001 0.000 0.291 279 G HA3 0.225 4.185 3.960 0.001 0.000 0.291 279 G C -1.031 173.740 174.900 -0.215 0.000 1.445 279 G CA -0.444 44.577 45.100 -0.132 0.000 0.814 279 G HN 0.611 nan 8.290 nan 0.000 0.495 280 D N -0.685 119.482 120.400 -0.389 0.000 2.527 280 D HA 0.149 4.790 4.640 0.001 0.000 0.224 280 D C -0.380 175.606 176.300 -0.524 0.000 1.217 280 D CA 0.153 53.967 54.000 -0.309 0.000 0.819 280 D CB 1.251 42.003 40.800 -0.080 0.000 1.061 280 D HN 0.344 nan 8.370 nan 0.000 0.515 281 c N 1.534 119.634 118.600 -0.833 0.000 2.344 281 c HA 0.651 5.221 4.570 0.001 0.000 0.326 281 c C -1.121 172.580 174.090 -0.648 0.000 1.201 281 c CA -0.534 55.482 56.329 -0.523 0.000 1.410 281 c CB -1.179 41.194 42.510 -0.229 0.000 2.070 281 c HN -0.053 nan 8.230 nan 0.000 0.445 282 F N 4.665 124.660 119.950 0.074 0.000 2.579 282 F HA 0.769 5.297 4.527 0.002 0.000 0.324 282 F C 0.378 176.259 175.800 0.134 0.000 1.058 282 F CA -0.305 57.735 58.000 0.067 0.000 0.944 282 F CB 1.511 40.510 39.000 -0.001 0.000 1.245 282 F HN 0.829 nan 8.300 nan 0.000 0.477 283 H N -3.127 116.046 119.070 0.172 0.000 2.918 283 H HA 0.349 4.905 4.556 0.001 0.000 0.303 283 H C 0.495 175.855 175.328 0.054 0.000 1.380 283 H CA -0.468 55.627 56.048 0.080 0.000 1.134 283 H CB 0.837 30.622 29.762 0.038 0.000 1.842 283 H HN 0.395 nan 8.280 nan 0.000 0.533 284 S N -0.581 115.160 115.700 0.068 0.000 2.381 284 S HA -0.173 4.298 4.470 0.001 0.000 0.230 284 S C 1.734 176.258 174.600 -0.127 0.000 1.052 284 S CA 2.059 60.257 58.200 -0.005 0.000 1.068 284 S CB -1.136 62.108 63.200 0.073 0.000 0.918 284 S HN 0.859 nan 8.310 nan 0.000 0.448 285 G N -0.771 107.896 108.800 -0.223 0.000 3.523 285 G HA2 0.547 4.507 3.960 0.001 0.000 0.270 285 G HA3 0.547 4.507 3.960 0.001 0.000 0.270 285 G C 0.487 175.162 174.900 -0.375 0.000 1.134 285 G CA 0.330 45.321 45.100 -0.183 0.000 0.825 285 G HN 1.030 nan 8.290 nan 0.000 0.534 286 G N -0.613 107.787 108.800 -0.666 0.000 2.225 286 G HA2 0.212 4.173 3.960 0.001 0.000 0.203 286 G HA3 0.212 4.173 3.960 0.001 0.000 0.203 286 G C -0.770 173.973 174.900 -0.262 0.000 1.335 286 G CA -0.155 44.745 45.100 -0.334 0.000 1.183 286 G HN 0.579 nan 8.290 nan 0.000 0.488 287 T N 0.763 115.314 114.554 -0.005 0.000 2.861 287 T HA 0.661 5.012 4.350 0.001 0.000 0.287 287 T C -0.195 174.550 174.700 0.074 0.000 1.003 287 T CA -0.281 61.851 62.100 0.052 0.000 0.977 287 T CB 1.635 70.526 68.868 0.039 0.000 0.996 287 T HN 0.602 nan 8.240 nan 0.000 0.448 288 I N 2.729 123.314 120.570 0.024 0.000 2.307 288 I HA 0.374 4.545 4.170 0.001 0.000 0.289 288 I C -0.524 175.549 176.117 -0.073 0.000 1.021 288 I CA -0.883 60.417 61.300 0.000 0.000 1.224 288 I CB 1.211 39.209 38.000 -0.003 0.000 1.376 288 I HN 0.247 nan 8.210 nan 0.000 0.470 289 V N 5.511 125.398 119.914 -0.046 0.000 2.311 289 V HA 0.492 4.613 4.120 0.001 0.000 0.275 289 V C 0.013 176.083 176.094 -0.040 0.000 1.022 289 V CA -0.034 62.233 62.300 -0.055 0.000 0.830 289 V CB 1.108 32.910 31.823 -0.036 0.000 1.012 289 V HN 0.808 nan 8.190 nan 0.000 0.452 290 S N 2.810 118.480 115.700 -0.050 0.000 2.567 290 S HA 0.459 4.930 4.470 0.001 0.000 0.270 290 S C 0.379 174.946 174.600 -0.054 0.000 1.152 290 S CA -0.287 57.887 58.200 -0.044 0.000 0.835 290 S CB 2.358 65.534 63.200 -0.040 0.000 1.115 290 S HN 0.537 nan 8.310 nan 0.000 0.459 291 S N 1.564 117.232 115.700 -0.054 0.000 2.539 291 S HA 0.367 4.838 4.470 0.001 0.000 0.221 291 S C 0.231 174.778 174.600 -0.088 0.000 0.987 291 S CA -0.316 57.846 58.200 -0.064 0.000 0.929 291 S CB -0.132 63.038 63.200 -0.051 0.000 0.832 291 S HN 0.556 nan 8.310 nan 0.000 0.492 292 L N 3.217 124.387 121.223 -0.088 0.000 2.426 292 L HA 0.189 4.530 4.340 0.001 0.000 0.271 292 L C -1.150 175.593 176.870 -0.213 0.000 1.169 292 L CA -1.460 53.306 54.840 -0.124 0.000 0.836 292 L CB 0.129 42.145 42.059 -0.070 0.000 1.112 292 L HN -0.014 nan 8.230 nan 0.000 0.465 293 P HA -0.084 nan 4.420 nan 0.000 0.223 293 P C -0.146 176.698 177.300 -0.760 0.000 1.151 293 P CA 1.269 63.954 63.100 -0.691 0.000 0.787 293 P CB 0.176 31.210 31.700 -1.109 0.000 0.788 294 F N -0.210 119.716 119.950 -0.040 0.000 2.593 294 F HA 0.533 5.060 4.527 0.000 0.000 0.320 294 F C 0.095 175.858 175.800 -0.061 0.000 1.060 294 F CA -1.253 56.713 58.000 -0.056 0.000 0.940 294 F CB 1.564 40.516 39.000 -0.080 0.000 1.268 294 F HN -0.302 nan 8.300 nan 0.000 0.475 295 Q N 0.007 119.885 119.800 0.130 0.000 2.315 295 Q HA 0.309 4.650 4.340 0.001 0.000 0.273 295 Q C -1.559 174.413 176.000 -0.048 0.000 1.053 295 Q CA -0.764 55.067 55.803 0.046 0.000 0.817 295 Q CB 1.798 30.568 28.738 0.053 0.000 1.326 295 Q HN 0.676 nan 8.270 nan 0.000 0.423 296 N N 2.505 121.172 118.700 -0.054 0.000 2.328 296 N HA 0.238 4.979 4.740 0.001 0.000 0.247 296 N C -0.158 175.420 175.510 0.113 0.000 1.165 296 N CA 0.144 53.133 53.050 -0.102 0.000 0.873 296 N CB 0.354 38.767 38.487 -0.124 0.000 1.125 296 N HN 0.783 nan 8.380 nan 0.000 0.513 297 I N -0.341 120.307 120.570 0.130 0.000 2.499 297 I HA 0.050 4.221 4.170 0.001 0.000 0.243 297 I C 0.420 176.525 176.117 -0.019 0.000 1.085 297 I CA 0.449 61.767 61.300 0.030 0.000 1.422 297 I CB 0.160 38.114 38.000 -0.077 0.000 1.165 297 I HN 0.077 nan 8.210 nan 0.000 0.440 298 N N -0.536 118.108 118.700 -0.094 0.000 2.369 298 N HA 0.108 4.849 4.740 0.001 0.000 0.287 298 N C 0.426 175.670 175.510 -0.444 0.000 1.067 298 N CA 0.049 52.941 53.050 -0.264 0.000 0.888 298 N CB 1.864 40.107 38.487 -0.407 0.000 1.616 298 N HN 0.004 nan 8.380 nan 0.000 0.482 299 S N 2.306 117.481 115.700 -0.874 0.000 2.406 299 S HA 0.054 4.525 4.470 0.001 0.000 0.228 299 S C 0.503 174.870 174.600 -0.388 0.000 1.020 299 S CA 0.602 58.166 58.200 -1.060 0.000 0.965 299 S CB 0.042 62.648 63.200 -0.990 0.000 0.798 299 S HN 0.507 nan 8.310 nan 0.000 0.488 300 R N 2.643 122.995 120.500 -0.247 0.000 2.204 300 R HA 0.439 4.780 4.340 0.001 0.000 0.341 300 R C -0.376 175.905 176.300 -0.031 0.000 1.035 300 R CA 0.015 56.053 56.100 -0.103 0.000 0.887 300 R CB 0.984 31.245 30.300 -0.065 0.000 1.114 300 R HN 0.539 nan 8.270 nan 0.000 0.473 301 T N -1.618 112.934 114.554 -0.002 0.000 2.887 301 T HA 0.657 5.008 4.350 0.001 0.000 0.292 301 T C -0.084 174.658 174.700 0.070 0.000 1.087 301 T CA -0.828 61.309 62.100 0.061 0.000 1.009 301 T CB 1.901 70.792 68.868 0.038 0.000 1.203 301 T HN 0.287 nan 8.240 nan 0.000 0.518 302 V N -1.903 118.079 119.914 0.114 0.000 2.962 302 V HA 0.980 5.101 4.120 0.001 0.000 0.313 302 V C 0.565 176.748 176.094 0.148 0.000 1.099 302 V CA 0.208 62.577 62.300 0.114 0.000 0.971 302 V CB 0.661 32.552 31.823 0.113 0.000 1.028 302 V HN 2.202 nan 8.190 nan 0.000 0.430 303 G N 2.990 111.860 108.800 0.117 0.000 2.545 303 G HA2 -0.129 3.832 3.960 0.001 0.000 0.216 303 G HA3 -0.129 3.832 3.960 0.001 0.000 0.216 303 G C -0.626 174.298 174.900 0.040 0.000 1.314 303 G CA -0.087 45.079 45.100 0.109 0.000 0.906 303 G HN 1.146 nan 8.290 nan 0.000 0.563 304 K N 0.142 120.546 120.400 0.006 0.000 2.263 304 K HA 0.605 4.926 4.320 0.001 0.000 0.282 304 K C -0.296 176.277 176.600 -0.045 0.000 1.089 304 K CA -0.173 56.105 56.287 -0.016 0.000 0.907 304 K CB 0.812 33.301 32.500 -0.017 0.000 1.148 304 K HN 0.691 nan 8.250 nan 0.000 0.470 305 c N 3.587 122.171 118.600 -0.025 0.000 2.707 305 c HA 0.552 5.122 4.570 0.001 0.000 0.313 305 c C -2.162 171.918 174.090 -0.017 0.000 1.209 305 c CA -1.819 54.493 56.329 -0.027 0.000 1.635 305 c CB 1.263 43.771 42.510 -0.003 0.000 2.206 305 c HN 0.647 nan 8.230 nan 0.000 0.485 306 P HA 0.265 nan 4.420 nan 0.000 0.269 306 P C -0.597 176.738 177.300 0.058 0.000 1.215 306 P CA -0.092 62.999 63.100 -0.016 0.000 0.780 306 P CB 0.403 32.089 31.700 -0.023 0.000 0.898 307 R N 1.162 121.725 120.500 0.105 0.000 2.442 307 R HA 0.160 4.501 4.340 0.001 0.000 0.291 307 R C -0.132 176.299 176.300 0.218 0.000 1.069 307 R CA -0.236 55.972 56.100 0.180 0.000 1.022 307 R CB -0.096 30.337 30.300 0.223 0.000 0.976 307 R HN 0.463 nan 8.270 nan 0.000 0.443 308 Y N 3.914 124.253 120.300 0.065 0.000 2.526 308 Y HA 0.226 4.777 4.550 0.002 0.000 0.330 308 Y C -0.078 175.831 175.900 0.015 0.000 1.156 308 Y CA -0.086 58.033 58.100 0.031 0.000 1.419 308 Y CB 0.510 38.968 38.460 -0.004 0.000 1.250 308 Y HN 0.335 nan 8.280 nan 0.000 0.540 309 V N 3.905 123.380 119.914 -0.733 0.000 3.040 309 V HA 0.460 4.581 4.120 0.001 0.000 0.312 309 V C 0.010 175.571 176.094 -0.889 0.000 1.115 309 V CA -0.877 61.052 62.300 -0.618 0.000 0.998 309 V CB 2.067 33.615 31.823 -0.459 0.000 1.042 309 V HN 0.796 nan 8.190 nan 0.000 0.433 310 K N 0.008 120.132 120.400 -0.460 0.000 2.404 310 K HA 0.262 4.583 4.320 0.001 0.000 0.194 310 K C 0.166 176.646 176.600 -0.201 0.000 1.023 310 K CA -0.120 55.999 56.287 -0.281 0.000 1.094 310 K CB 0.196 32.648 32.500 -0.081 0.000 0.841 310 K HN 0.748 nan 8.250 nan 0.000 0.523 311 Q N 1.570 121.235 119.800 -0.226 0.000 2.293 311 Q HA 0.170 4.510 4.340 0.001 0.000 0.251 311 Q C 0.209 176.128 176.000 -0.135 0.000 0.930 311 Q CA -0.153 55.556 55.803 -0.156 0.000 0.893 311 Q CB 1.765 30.407 28.738 -0.160 0.000 1.215 311 Q HN 0.078 nan 8.270 nan 0.000 0.425 312 K N 0.255 120.606 120.400 -0.083 0.000 2.167 312 K HA 0.049 4.369 4.320 0.001 0.000 0.203 312 K C 0.387 176.961 176.600 -0.042 0.000 1.052 312 K CA 0.665 56.919 56.287 -0.055 0.000 0.956 312 K CB 0.382 32.863 32.500 -0.032 0.000 0.735 312 K HN 0.385 nan 8.250 nan 0.000 0.451 313 S N 0.129 115.803 115.700 -0.044 0.000 2.572 313 S HA 0.506 4.976 4.470 0.001 0.000 0.274 313 S C -1.730 172.851 174.600 -0.031 0.000 1.150 313 S CA -0.857 57.328 58.200 -0.025 0.000 0.944 313 S CB 0.783 63.973 63.200 -0.016 0.000 1.071 313 S HN 0.099 nan 8.310 nan 0.000 0.479 314 L N 4.969 126.186 121.223 -0.010 0.000 2.485 314 L HA 0.489 4.829 4.340 0.001 0.000 0.260 314 L C -1.000 175.884 176.870 0.024 0.000 0.998 314 L CA -0.373 54.462 54.840 -0.008 0.000 0.883 314 L CB 1.414 43.455 42.059 -0.030 0.000 1.196 314 L HN 0.534 nan 8.230 nan 0.000 0.443 315 L N 3.825 125.055 121.223 0.011 0.000 2.313 315 L HA 0.319 4.659 4.340 0.001 0.000 0.282 315 L C -0.237 176.645 176.870 0.020 0.000 1.092 315 L CA -0.407 54.442 54.840 0.016 0.000 0.831 315 L CB 1.309 43.372 42.059 0.006 0.000 1.159 315 L HN 0.402 nan 8.230 nan 0.000 0.442 316 L N 4.418 125.656 121.223 0.026 0.000 2.265 316 L HA 0.521 4.861 4.340 0.001 0.000 0.288 316 L C 0.447 177.326 176.870 0.016 0.000 1.058 316 L CA 0.041 54.896 54.840 0.025 0.000 0.809 316 L CB 1.169 43.247 42.059 0.031 0.000 1.179 316 L HN 0.668 nan 8.230 nan 0.000 0.429 317 A N 3.075 125.902 122.820 0.013 0.000 2.511 317 A HA 0.425 4.746 4.320 0.001 0.000 0.242 317 A C 0.791 178.383 177.584 0.013 0.000 1.069 317 A CA 0.489 52.533 52.037 0.011 0.000 0.763 317 A CB -0.187 18.818 19.000 0.008 0.000 1.001 317 A HN 0.899 nan 8.150 nan 0.000 0.498 318 T N -0.364 114.200 114.554 0.016 0.000 3.339 318 T HA 0.569 4.920 4.350 0.001 0.000 0.292 318 T C 0.299 175.020 174.700 0.034 0.000 1.012 318 T CA 0.260 62.372 62.100 0.021 0.000 0.937 318 T CB -0.197 68.682 68.868 0.018 0.000 1.164 318 T HN 1.583 nan 8.240 nan 0.000 0.509 319 G N 1.618 110.439 108.800 0.035 0.000 2.649 319 G HA2 0.586 4.547 3.960 0.001 0.000 0.290 319 G HA3 0.586 4.547 3.960 0.001 0.000 0.290 319 G C -0.531 174.396 174.900 0.046 0.000 1.426 319 G CA -1.229 43.907 45.100 0.060 0.000 0.794 319 G HN 0.556 nan 8.290 nan 0.000 0.483 320 M N -0.373 119.270 119.600 0.072 0.000 2.157 320 M HA 0.649 5.130 4.480 0.001 0.000 0.304 320 M C 0.665 176.966 176.300 0.001 0.000 1.171 320 M CA -0.479 54.839 55.300 0.029 0.000 1.157 320 M CB 0.416 33.039 32.600 0.039 0.000 1.403 320 M HN 0.401 nan 8.290 nan 0.000 0.473 321 R N 2.104 122.588 120.500 -0.026 0.000 2.504 321 R HA -0.022 4.319 4.340 0.001 0.000 0.291 321 R C -1.124 175.173 176.300 -0.006 0.000 0.974 321 R CA 0.609 56.694 56.100 -0.024 0.000 1.077 321 R CB -0.326 29.950 30.300 -0.040 0.000 0.926 321 R HN 0.838 nan 8.270 nan 0.000 0.407 322 N N 3.012 121.712 118.700 -0.001 0.000 2.414 322 N HA 0.249 4.990 4.740 0.001 0.000 0.256 322 N C -1.644 173.882 175.510 0.026 0.000 1.029 322 N CA -0.471 52.580 53.050 0.003 0.000 0.948 322 N CB 1.097 39.567 38.487 -0.029 0.000 1.102 322 N HN 0.297 nan 8.380 nan 0.000 0.496 323 V N 5.430 125.384 119.914 0.066 0.000 2.340 323 V HA 0.398 4.518 4.120 0.001 0.000 0.277 323 V C -1.955 174.151 176.094 0.021 0.000 1.017 323 V CA -1.395 60.941 62.300 0.061 0.000 0.820 323 V CB 0.699 32.593 31.823 0.118 0.000 1.028 323 V HN 0.695 nan 8.190 nan 0.000 0.436 324 P HA 0.253 nan 4.420 nan 0.000 0.271 324 P C 0.255 177.542 177.300 -0.021 0.000 1.233 324 P CA -0.254 62.835 63.100 -0.019 0.000 0.789 324 P CB 0.930 32.620 31.700 -0.016 0.000 0.951 325 E N 0.000 120.183 120.200 -0.028 0.000 2.725 325 E HA 0.000 4.351 4.350 0.001 0.000 0.291 325 E CA 0.000 56.384 56.400 -0.026 0.000 0.976 325 E CB 0.000 29.683 29.700 -0.029 0.000 0.812 325 E HN 0.000 nan 8.360 nan 0.000 0.440