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 2a1u_1_A DATA FIRST_RESID 19 DATA SEQUENCE FQSTLVIAEH ANDSLAPITL NTITAATRLG GEVSCLVAGT KCDKVAQDLC DATA SEQUENCE KVAGIAKVLV AQHDVYKGLL PEELTPLILA TQKQFNYTHI CAGASAFGKN DATA SEQUENCE LLPRVAAKLE VAPISDIIAI KSPDTFVRTI YAGNALCTVK CDEKVKVFSV DATA SEQUENCE RGTSFDAAAT SGGSASSEKA SSTSPVEISE WLDQKLTKSD RPELTGAKVV DATA SEQUENCE VSGGRGLKSG ENFKLLYDLA DQLHAAVGAS RAAVDAGFVP NDMQVGQTGK DATA SEQUENCE IVAPELYIAV GISGAIQHLA GMKDSKTIVA INKDPEAPIF QVADYGIVAD DATA SEQUENCE LFKVVPEMTE ILKKK 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 19 F HA 0.000 nan 4.527 nan 0.000 0.279 19 F C 0.000 175.854 175.800 0.090 0.000 0.967 19 F CA 0.000 58.034 58.000 0.056 0.000 1.383 19 F CB 0.000 39.028 39.000 0.046 0.000 1.145 20 Q N 1.871 121.733 119.800 0.105 0.000 2.259 20 Q HA 0.665 4.993 4.340 -0.019 0.000 0.246 20 Q C -0.155 175.947 176.000 0.169 0.000 0.920 20 Q CA -0.335 55.573 55.803 0.176 0.000 0.895 20 Q CB 1.967 30.794 28.738 0.147 0.000 1.220 20 Q HN 0.935 nan 8.270 nan 0.000 0.439 21 S N 0.737 116.590 115.700 0.255 0.000 2.733 21 S HA 0.522 4.981 4.470 -0.019 0.000 0.294 21 S C -1.195 173.642 174.600 0.395 0.000 1.149 21 S CA -0.416 57.947 58.200 0.272 0.000 1.034 21 S CB 0.813 64.151 63.200 0.230 0.000 1.015 21 S HN 0.463 nan 8.310 nan 0.000 0.486 22 T N 4.782 119.495 114.554 0.264 0.000 2.797 22 T HA 0.530 4.868 4.350 -0.019 0.000 0.279 22 T C -0.945 173.680 174.700 -0.125 0.000 0.991 22 T CA -0.430 61.754 62.100 0.139 0.000 0.979 22 T CB 1.218 70.131 68.868 0.075 0.000 0.943 22 T HN 0.522 nan 8.240 nan 0.000 0.444 23 L N 4.733 125.699 121.223 -0.427 0.000 2.287 23 L HA 0.645 4.974 4.340 -0.019 0.000 0.287 23 L C -0.891 175.773 176.870 -0.342 0.000 1.022 23 L CA -0.468 53.992 54.840 -0.634 0.000 0.814 23 L CB 1.058 42.392 42.059 -1.207 0.000 1.217 23 L HN 0.427 nan 8.230 nan 0.000 0.420 24 V N 6.384 126.149 119.914 -0.248 0.000 2.407 24 V HA 0.367 4.476 4.120 -0.019 0.000 0.278 24 V C 0.166 176.177 176.094 -0.139 0.000 1.037 24 V CA -0.684 61.504 62.300 -0.187 0.000 0.900 24 V CB 1.344 33.083 31.823 -0.139 0.000 0.983 24 V HN 0.486 nan 8.190 nan 0.000 0.459 25 I N 4.395 124.905 120.570 -0.100 0.000 2.379 25 I HA 0.337 4.496 4.170 -0.019 0.000 0.290 25 I C 0.886 177.044 176.117 0.068 0.000 1.063 25 I CA -0.193 61.106 61.300 -0.002 0.000 1.351 25 I CB 0.568 38.598 38.000 0.049 0.000 1.410 25 I HN 0.686 nan 8.210 nan 0.000 0.505 26 A N 6.295 129.136 122.820 0.035 0.000 2.488 26 A HA 0.153 4.462 4.320 -0.019 0.000 0.249 26 A C 0.474 178.041 177.584 -0.027 0.000 1.083 26 A CA -0.286 51.762 52.037 0.019 0.000 0.768 26 A CB 0.085 19.082 19.000 -0.005 0.000 1.017 26 A HN 0.780 nan 8.150 nan 0.000 0.496 27 E N 1.849 121.962 120.200 -0.146 0.000 2.174 27 E HA 0.507 4.846 4.350 -0.019 0.000 0.282 27 E C -0.878 175.569 176.600 -0.255 0.000 0.992 27 E CA -0.431 55.653 56.400 -0.526 0.000 0.803 27 E CB 0.497 29.952 29.700 -0.408 0.000 1.090 27 E HN 0.911 nan 8.360 nan 0.000 0.396 28 H N 0.981 119.796 119.070 -0.425 0.000 3.064 28 H HA 0.759 5.302 4.556 -0.020 0.000 0.352 28 H C -1.740 173.448 175.328 -0.234 0.000 1.260 28 H CA -1.108 54.788 56.048 -0.252 0.000 1.160 28 H CB 1.518 31.167 29.762 -0.189 0.000 1.879 28 H HN 0.453 nan 8.280 nan 0.000 0.544 29 A N 1.775 124.525 122.820 -0.116 0.000 2.465 29 A HA 0.568 4.876 4.320 -0.019 0.000 0.292 29 A C -0.533 177.028 177.584 -0.039 0.000 1.041 29 A CA -0.490 51.474 52.037 -0.123 0.000 0.718 29 A CB 0.332 19.251 19.000 -0.135 0.000 1.266 29 A HN 1.062 nan 8.150 nan 0.000 0.403 30 N N 1.279 119.959 118.700 -0.033 0.000 2.815 30 N HA -0.194 4.534 4.740 -0.019 0.000 0.248 30 N C -0.138 175.370 175.510 -0.002 0.000 1.110 30 N CA 1.063 54.101 53.050 -0.019 0.000 0.699 30 N CB -0.792 37.686 38.487 -0.015 0.000 1.040 30 N HN 1.078 nan 8.380 nan 0.000 0.555 31 D N -1.582 118.831 120.400 0.021 0.000 3.041 31 D HA -0.164 4.464 4.640 -0.019 0.000 0.220 31 D C -1.281 175.012 176.300 -0.011 0.000 1.157 31 D CA 1.676 55.677 54.000 0.001 0.000 0.876 31 D CB -0.782 40.008 40.800 -0.016 0.000 1.107 31 D HN 0.447 nan 8.370 nan 0.000 0.422 32 S N -0.324 115.381 115.700 0.009 0.000 2.502 32 S HA 0.542 5.001 4.470 -0.019 0.000 0.304 32 S C -0.589 174.019 174.600 0.012 0.000 1.097 32 S CA -0.837 57.361 58.200 -0.004 0.000 1.045 32 S CB 1.812 65.008 63.200 -0.007 0.000 1.019 32 S HN 0.354 nan 8.310 nan 0.000 0.481 33 L N 3.999 125.216 121.223 -0.010 0.000 2.513 33 L HA 0.410 4.739 4.340 -0.019 0.000 0.272 33 L C 0.442 177.304 176.870 -0.013 0.000 1.187 33 L CA 0.250 55.085 54.840 -0.009 0.000 0.895 33 L CB -0.007 42.032 42.059 -0.034 0.000 1.147 33 L HN 0.760 nan 8.230 nan 0.000 0.483 34 A N 7.086 129.890 122.820 -0.026 0.000 2.492 34 A HA 0.361 4.670 4.320 -0.019 0.000 0.254 34 A C -1.482 176.094 177.584 -0.013 0.000 1.091 34 A CA -0.921 51.098 52.037 -0.031 0.000 0.768 34 A CB -0.279 18.684 19.000 -0.062 0.000 1.028 34 A HN 0.807 nan 8.150 nan 0.000 0.498 35 P HA -0.196 nan 4.420 nan 0.000 0.218 35 P C 1.364 178.675 177.300 0.018 0.000 1.146 35 P CA 0.868 63.974 63.100 0.010 0.000 0.813 35 P CB 0.068 31.779 31.700 0.018 0.000 0.778 36 I N -1.150 119.433 120.570 0.022 0.000 2.454 36 I HA -0.225 3.933 4.170 -0.019 0.000 0.254 36 I C 1.433 177.562 176.117 0.020 0.000 1.156 36 I CA 1.449 62.770 61.300 0.034 0.000 1.433 36 I CB -0.249 37.778 38.000 0.045 0.000 1.082 36 I HN -0.016 nan 8.210 nan 0.000 0.432 37 T N 1.365 115.921 114.554 0.003 0.000 2.833 37 T HA -0.121 4.217 4.350 -0.019 0.000 0.269 37 T C 1.809 176.499 174.700 -0.017 0.000 1.054 37 T CA 1.132 63.225 62.100 -0.012 0.000 1.135 37 T CB -0.154 68.701 68.868 -0.022 0.000 0.869 37 T HN 0.329 nan 8.240 nan 0.000 0.466 38 L N 0.855 122.076 121.223 -0.004 0.000 2.056 38 L HA -0.081 4.248 4.340 -0.019 0.000 0.207 38 L C 2.277 179.155 176.870 0.013 0.000 1.078 38 L CA 1.244 56.085 54.840 0.001 0.000 0.749 38 L CB -0.665 41.399 42.059 0.008 0.000 0.901 38 L HN 0.257 nan 8.230 nan 0.000 0.433 39 N N -0.774 117.947 118.700 0.035 0.000 2.223 39 N HA -0.145 4.583 4.740 -0.019 0.000 0.185 39 N C 1.677 177.183 175.510 -0.007 0.000 1.016 39 N CA 1.686 54.779 53.050 0.072 0.000 0.863 39 N CB -0.292 38.270 38.487 0.126 0.000 0.983 39 N HN 0.199 nan 8.380 nan 0.000 0.429 40 T N 0.703 115.230 114.554 -0.045 0.000 2.821 40 T HA 0.034 4.373 4.350 -0.019 0.000 0.267 40 T C 1.896 176.514 174.700 -0.137 0.000 1.046 40 T CA 0.623 62.649 62.100 -0.122 0.000 1.139 40 T CB -0.236 68.574 68.868 -0.097 0.000 0.871 40 T HN 0.171 nan 8.240 nan 0.000 0.454 41 I N 1.370 121.890 120.570 -0.083 0.000 2.208 41 I HA -0.209 3.950 4.170 -0.019 0.000 0.245 41 I C 2.701 178.777 176.117 -0.068 0.000 1.097 41 I CA 1.151 62.409 61.300 -0.070 0.000 1.363 41 I CB -0.669 37.304 38.000 -0.045 0.000 1.051 41 I HN 0.241 nan 8.210 nan 0.000 0.413 42 T N 0.685 115.209 114.554 -0.051 0.000 2.708 42 T HA -0.192 4.146 4.350 -0.019 0.000 0.266 42 T C 2.093 176.736 174.700 -0.095 0.000 1.037 42 T CA 1.493 63.586 62.100 -0.011 0.000 1.146 42 T CB -0.406 68.517 68.868 0.092 0.000 0.865 42 T HN 0.492 nan 8.240 nan 0.000 0.435 43 A N 1.644 124.233 122.820 -0.385 0.000 1.892 43 A HA 0.022 4.331 4.320 -0.019 0.000 0.218 43 A C 2.664 180.115 177.584 -0.223 0.000 1.188 43 A CA 2.084 53.683 52.037 -0.730 0.000 0.631 43 A CB -1.226 17.073 19.000 -1.169 0.000 0.822 43 A HN 0.530 nan 8.150 nan 0.000 0.447 44 A N -0.349 122.393 122.820 -0.129 0.000 1.978 44 A HA -0.113 4.196 4.320 -0.019 0.000 0.220 44 A C 2.356 179.917 177.584 -0.038 0.000 1.170 44 A CA 2.468 54.484 52.037 -0.035 0.000 0.636 44 A CB -1.428 17.543 19.000 -0.049 0.000 0.810 44 A HN 0.868 nan 8.150 nan 0.000 0.448 45 T N -2.676 111.857 114.554 -0.035 0.000 2.962 45 T HA -0.093 4.245 4.350 -0.019 0.000 0.270 45 T C 1.748 176.442 174.700 -0.011 0.000 1.088 45 T CA 0.860 62.951 62.100 -0.015 0.000 1.127 45 T CB -0.342 68.526 68.868 0.001 0.000 0.883 45 T HN 0.409 nan 8.240 nan 0.000 0.493 46 R N 1.013 121.509 120.500 -0.007 0.000 2.193 46 R HA 0.131 4.460 4.340 -0.019 0.000 0.229 46 R C 2.034 178.304 176.300 -0.051 0.000 1.110 46 R CA 0.656 56.756 56.100 -0.000 0.000 0.988 46 R CB -0.829 29.498 30.300 0.045 0.000 0.871 46 R HN 0.477 nan 8.270 nan 0.000 0.458 47 L N -0.319 120.855 121.223 -0.082 0.000 2.599 47 L HA 0.124 4.453 4.340 -0.019 0.000 0.230 47 L C 1.373 178.202 176.870 -0.068 0.000 1.141 47 L CA 0.538 55.301 54.840 -0.129 0.000 0.877 47 L CB -0.210 41.695 42.059 -0.256 0.000 1.009 47 L HN 0.306 nan 8.230 nan 0.000 0.447 48 G N -0.207 108.571 108.800 -0.037 0.000 2.186 48 G HA2 -0.278 3.671 3.960 -0.019 0.000 0.266 48 G HA3 -0.278 3.671 3.960 -0.019 0.000 0.266 48 G C 0.587 175.486 174.900 -0.002 0.000 0.982 48 G CA 0.254 45.345 45.100 -0.016 0.000 0.670 48 G HN 0.542 nan 8.290 nan 0.000 0.533 49 G N -0.992 107.809 108.800 0.000 0.000 3.039 49 G HA2 0.605 4.553 3.960 -0.019 0.000 0.159 49 G HA3 0.605 4.553 3.960 -0.019 0.000 0.159 49 G C -0.285 174.631 174.900 0.026 0.000 1.284 49 G CA 0.233 45.348 45.100 0.024 0.000 0.996 49 G HN 0.498 nan 8.290 nan 0.000 0.592 50 E N -0.770 119.458 120.200 0.047 0.000 2.283 50 E HA 0.458 4.796 4.350 -0.019 0.000 0.278 50 E C -1.133 175.497 176.600 0.051 0.000 1.027 50 E CA -0.409 56.017 56.400 0.044 0.000 0.843 50 E CB 1.440 31.171 29.700 0.052 0.000 1.062 50 E HN 0.055 nan 8.360 nan 0.000 0.401 51 V N 3.653 123.579 119.914 0.020 0.000 2.444 51 V HA 0.281 4.390 4.120 -0.019 0.000 0.294 51 V C -0.373 175.708 176.094 -0.021 0.000 1.022 51 V CA -0.658 61.641 62.300 -0.002 0.000 0.850 51 V CB 1.588 33.398 31.823 -0.022 0.000 0.992 51 V HN 0.632 nan 8.190 nan 0.000 0.426 52 S N 2.622 118.298 115.700 -0.041 0.000 2.638 52 S HA 0.651 5.110 4.470 -0.019 0.000 0.298 52 S C -0.668 173.856 174.600 -0.127 0.000 1.111 52 S CA -0.514 57.640 58.200 -0.077 0.000 1.027 52 S CB 1.865 65.037 63.200 -0.046 0.000 1.064 52 S HN 0.863 nan 8.310 nan 0.000 0.525 53 C N 3.117 122.350 119.300 -0.111 0.000 2.446 53 C HA 0.683 5.131 4.460 -0.019 0.000 0.329 53 C C -1.056 173.876 174.990 -0.095 0.000 1.166 53 C CA -0.691 58.262 59.018 -0.108 0.000 1.341 53 C CB -0.120 27.569 27.740 -0.085 0.000 1.970 53 C HN 0.829 nan 8.230 nan 0.000 0.452 54 L N 7.374 128.541 121.223 -0.094 0.000 2.282 54 L HA 0.735 5.064 4.340 -0.019 0.000 0.288 54 L C -0.588 176.250 176.870 -0.054 0.000 1.033 54 L CA 0.155 54.954 54.840 -0.068 0.000 0.807 54 L CB 1.534 43.555 42.059 -0.063 0.000 1.209 54 L HN 0.547 nan 8.230 nan 0.000 0.423 55 V N 5.269 125.141 119.914 -0.069 0.000 2.311 55 V HA 0.806 4.915 4.120 -0.019 0.000 0.275 55 V C 0.323 176.378 176.094 -0.066 0.000 1.022 55 V CA -0.391 61.853 62.300 -0.093 0.000 0.830 55 V CB 0.570 32.281 31.823 -0.187 0.000 1.012 55 V HN 0.935 nan 8.190 nan 0.000 0.452 56 A N 3.696 126.516 122.820 -0.001 0.000 2.342 56 A HA 1.051 5.359 4.320 -0.019 0.000 0.323 56 A C 0.294 177.937 177.584 0.098 0.000 1.125 56 A CA 0.104 52.072 52.037 -0.115 0.000 0.785 56 A CB 1.707 20.447 19.000 -0.433 0.000 1.221 56 A HN 1.443 nan 8.150 nan 0.000 0.463 57 G N -0.606 108.288 108.800 0.155 0.000 2.320 57 G HA2 0.452 4.401 3.960 -0.019 0.000 0.296 57 G HA3 0.452 4.401 3.960 -0.019 0.000 0.296 57 G C 0.381 175.413 174.900 0.220 0.000 1.306 57 G CA 0.642 45.893 45.100 0.252 0.000 0.836 57 G HN 1.351 nan 8.290 nan 0.000 0.517 58 T N -2.473 112.153 114.554 0.119 0.000 3.009 58 T HA 0.288 4.627 4.350 -0.019 0.000 0.258 58 T C 0.833 175.551 174.700 0.030 0.000 1.063 58 T CA 1.079 63.210 62.100 0.052 0.000 1.139 58 T CB 0.175 69.035 68.868 -0.012 0.000 0.890 58 T HN 0.364 nan 8.240 nan 0.000 0.471 59 K N 0.260 120.676 120.400 0.026 0.000 2.535 59 K HA 0.507 4.815 4.320 -0.019 0.000 0.253 59 K C -1.045 175.534 176.600 -0.035 0.000 0.953 59 K CA -0.528 55.758 56.287 -0.003 0.000 0.863 59 K CB 1.419 33.912 32.500 -0.012 0.000 1.111 59 K HN 0.202 nan 8.250 nan 0.000 0.431 60 C N 2.292 121.556 119.300 -0.060 0.000 3.491 60 C HA 0.135 4.584 4.460 -0.019 0.000 0.298 60 C C 1.433 176.351 174.990 -0.121 0.000 1.424 60 C CA -0.402 58.533 59.018 -0.138 0.000 1.772 60 C CB -0.113 27.559 27.740 -0.113 0.000 2.447 60 C HN 0.783 nan 8.230 nan 0.000 0.670 61 D N 1.927 122.281 120.400 -0.076 0.000 2.084 61 D HA -0.123 4.505 4.640 -0.019 0.000 0.196 61 D C 2.093 178.352 176.300 -0.068 0.000 0.985 61 D CA 1.322 55.286 54.000 -0.061 0.000 0.826 61 D CB -0.057 40.719 40.800 -0.039 0.000 0.978 61 D HN 0.338 nan 8.370 nan 0.000 0.456 62 K N 1.066 121.426 120.400 -0.068 0.000 2.002 62 K HA -0.091 4.218 4.320 -0.019 0.000 0.209 62 K C 2.011 178.561 176.600 -0.084 0.000 1.048 62 K CA 0.880 57.128 56.287 -0.064 0.000 0.930 62 K CB -0.568 31.901 32.500 -0.051 0.000 0.714 62 K HN -0.077 nan 8.250 nan 0.000 0.438 63 V N 1.172 121.011 119.914 -0.124 0.000 2.252 63 V HA -0.305 3.803 4.120 -0.019 0.000 0.249 63 V C 2.394 178.402 176.094 -0.144 0.000 1.056 63 V CA 2.167 64.370 62.300 -0.162 0.000 1.022 63 V CB -1.124 30.514 31.823 -0.308 0.000 0.641 63 V HN 0.524 nan 8.190 nan 0.000 0.445 64 A N -0.974 121.759 122.820 -0.146 0.000 1.883 64 A HA -0.333 3.975 4.320 -0.019 0.000 0.217 64 A C 2.191 179.729 177.584 -0.077 0.000 1.186 64 A CA 2.298 54.269 52.037 -0.109 0.000 0.624 64 A CB -0.603 18.340 19.000 -0.095 0.000 0.822 64 A HN 0.636 nan 8.150 nan 0.000 0.444 65 Q N -0.634 119.126 119.800 -0.066 0.000 2.030 65 Q HA -0.229 4.099 4.340 -0.019 0.000 0.204 65 Q C 1.766 177.738 176.000 -0.047 0.000 0.986 65 Q CA 1.725 57.499 55.803 -0.049 0.000 0.843 65 Q CB -0.299 28.414 28.738 -0.042 0.000 0.904 65 Q HN 0.624 nan 8.270 nan 0.000 0.420 66 D N 0.462 120.831 120.400 -0.052 0.000 2.133 66 D HA -0.171 4.457 4.640 -0.019 0.000 0.195 66 D C 1.807 178.079 176.300 -0.046 0.000 0.997 66 D CA 1.060 55.032 54.000 -0.046 0.000 0.840 66 D CB -0.192 40.578 40.800 -0.050 0.000 0.947 66 D HN 0.190 nan 8.370 nan 0.000 0.452 67 L N -0.072 121.116 121.223 -0.058 0.000 2.141 67 L HA -0.119 4.210 4.340 -0.019 0.000 0.209 67 L C 2.094 178.936 176.870 -0.047 0.000 1.094 67 L CA 0.535 55.342 54.840 -0.056 0.000 0.763 67 L CB -0.094 41.923 42.059 -0.071 0.000 0.908 67 L HN 0.117 nan 8.230 nan 0.000 0.437 68 C N -0.259 119.014 119.300 -0.045 0.000 2.485 68 C HA -0.078 4.370 4.460 -0.019 0.000 0.283 68 C C 2.238 177.211 174.990 -0.030 0.000 1.478 68 C CA 0.600 59.596 59.018 -0.037 0.000 1.741 68 C CB -1.260 26.458 27.740 -0.036 0.000 1.675 68 C HN 0.387 nan 8.230 nan 0.000 0.573 69 K N -0.256 120.127 120.400 -0.029 0.000 2.355 69 K HA 0.167 4.476 4.320 -0.019 0.000 0.198 69 K C 0.193 176.781 176.600 -0.020 0.000 1.039 69 K CA 0.056 56.330 56.287 -0.022 0.000 1.075 69 K CB 0.543 33.030 32.500 -0.021 0.000 0.870 69 K HN 0.156 nan 8.250 nan 0.000 0.540 70 V N 2.436 122.336 119.914 -0.024 0.000 2.555 70 V HA 0.154 4.262 4.120 -0.019 0.000 0.286 70 V C 0.347 176.431 176.094 -0.018 0.000 1.044 70 V CA -0.720 61.568 62.300 -0.021 0.000 1.026 70 V CB 0.912 32.720 31.823 -0.026 0.000 0.981 70 V HN 0.229 nan 8.190 nan 0.000 0.480 71 A N 4.141 126.954 122.820 -0.011 0.000 2.450 71 A HA 0.567 4.875 4.320 -0.019 0.000 0.255 71 A C 1.369 178.948 177.584 -0.010 0.000 1.096 71 A CA 0.549 52.581 52.037 -0.008 0.000 0.778 71 A CB -0.114 18.884 19.000 -0.002 0.000 1.031 71 A HN 2.009 nan 8.150 nan 0.000 0.494 72 G N 1.273 110.067 108.800 -0.011 0.000 2.201 72 G HA2 -0.163 3.785 3.960 -0.019 0.000 0.212 72 G HA3 -0.163 3.785 3.960 -0.019 0.000 0.212 72 G C 0.032 174.921 174.900 -0.019 0.000 0.994 72 G CA 0.040 45.132 45.100 -0.012 0.000 0.644 72 G HN 0.823 nan 8.290 nan 0.000 0.508 73 I N 1.245 121.800 120.570 -0.023 0.000 2.336 73 I HA 0.573 4.732 4.170 -0.019 0.000 0.292 73 I C 1.447 177.547 176.117 -0.028 0.000 0.991 73 I CA -0.196 61.086 61.300 -0.031 0.000 1.227 73 I CB 1.620 39.596 38.000 -0.039 0.000 1.366 73 I HN 0.086 nan 8.210 nan 0.000 0.466 74 A N 6.329 129.133 122.820 -0.027 0.000 1.911 74 A HA 0.149 4.457 4.320 -0.019 0.000 0.212 74 A C 0.784 178.344 177.584 -0.040 0.000 1.189 74 A CA 0.899 52.920 52.037 -0.027 0.000 0.639 74 A CB 0.182 19.171 19.000 -0.020 0.000 0.839 74 A HN 0.709 nan 8.150 nan 0.000 0.449 75 K N -0.232 120.136 120.400 -0.052 0.000 2.507 75 K HA 0.578 4.887 4.320 -0.019 0.000 0.251 75 K C -1.697 174.858 176.600 -0.075 0.000 0.943 75 K CA -0.503 55.740 56.287 -0.072 0.000 0.794 75 K CB 2.879 35.313 32.500 -0.110 0.000 1.188 75 K HN 0.003 nan 8.250 nan 0.000 0.428 76 V N 4.530 124.403 119.914 -0.068 0.000 2.472 76 V HA 0.415 4.524 4.120 -0.019 0.000 0.290 76 V C -0.295 175.762 176.094 -0.062 0.000 1.037 76 V CA -0.770 61.490 62.300 -0.067 0.000 0.908 76 V CB 1.086 32.873 31.823 -0.060 0.000 0.985 76 V HN 0.559 nan 8.190 nan 0.000 0.454 77 L N 5.267 126.455 121.223 -0.057 0.000 2.341 77 L HA 0.696 5.024 4.340 -0.019 0.000 0.278 77 L C -0.872 175.983 176.870 -0.026 0.000 1.005 77 L CA -0.828 53.995 54.840 -0.028 0.000 0.818 77 L CB 1.992 44.051 42.059 -0.001 0.000 1.259 77 L HN 0.327 nan 8.230 nan 0.000 0.418 78 V N 1.833 121.742 119.914 -0.010 0.000 2.444 78 V HA 0.640 4.748 4.120 -0.019 0.000 0.294 78 V C 0.096 176.199 176.094 0.015 0.000 1.022 78 V CA -0.518 61.771 62.300 -0.018 0.000 0.850 78 V CB 1.600 33.409 31.823 -0.023 0.000 0.992 78 V HN 0.859 nan 8.190 nan 0.000 0.426 79 A N 4.183 127.010 122.820 0.012 0.000 2.536 79 A HA 0.610 4.918 4.320 -0.019 0.000 0.329 79 A C -0.340 177.332 177.584 0.147 0.000 1.321 79 A CA -0.458 51.626 52.037 0.079 0.000 0.804 79 A CB 0.630 19.643 19.000 0.022 0.000 1.126 79 A HN 0.818 nan 8.150 nan 0.000 0.480 80 Q N 1.488 121.369 119.800 0.135 0.000 2.360 80 Q HA 0.572 4.901 4.340 -0.019 0.000 0.254 80 Q C -0.362 175.722 176.000 0.140 0.000 0.975 80 Q CA 0.151 56.033 55.803 0.131 0.000 0.912 80 Q CB 0.411 29.182 28.738 0.055 0.000 1.212 80 Q HN 1.070 nan 8.270 nan 0.000 0.452 81 H N 1.673 120.841 119.070 0.164 0.000 3.046 81 H HA 0.148 4.693 4.556 -0.019 0.000 0.363 81 H C -0.568 174.697 175.328 -0.105 0.000 1.203 81 H CA -0.582 55.444 56.048 -0.037 0.000 1.169 81 H CB 0.978 30.608 29.762 -0.220 0.000 1.851 81 H HN 0.739 nan 8.280 nan 0.000 0.546 82 D N 1.057 121.385 120.400 -0.119 0.000 2.264 82 D HA -0.124 4.504 4.640 -0.019 0.000 0.208 82 D C 2.192 178.396 176.300 -0.159 0.000 0.966 82 D CA 1.477 55.415 54.000 -0.103 0.000 0.864 82 D CB 0.280 41.038 40.800 -0.070 0.000 0.933 82 D HN 0.357 nan 8.370 nan 0.000 0.499 83 V N 0.487 120.213 119.914 -0.313 0.000 2.720 83 V HA -0.237 3.871 4.120 -0.019 0.000 0.256 83 V C 0.877 176.786 176.094 -0.308 0.000 1.082 83 V CA 1.302 63.385 62.300 -0.361 0.000 1.101 83 V CB -0.561 30.974 31.823 -0.479 0.000 0.693 83 V HN 0.146 nan 8.190 nan 0.000 0.479 84 Y N 0.084 120.378 120.300 -0.010 0.000 2.495 84 Y HA 0.350 4.885 4.550 -0.025 0.000 0.293 84 Y C 1.156 177.010 175.900 -0.076 0.000 1.186 84 Y CA -0.891 57.199 58.100 -0.018 0.000 1.266 84 Y CB -0.472 37.992 38.460 0.006 0.000 1.101 84 Y HN 0.023 nan 8.280 nan 0.000 0.517 85 K N 1.109 121.498 120.400 -0.017 0.000 2.402 85 K HA 0.194 4.503 4.320 -0.019 0.000 0.285 85 K C 1.061 177.490 176.600 -0.285 0.000 1.054 85 K CA 0.959 57.144 56.287 -0.171 0.000 1.001 85 K CB 0.088 32.490 32.500 -0.163 0.000 0.946 85 K HN 0.642 nan 8.250 nan 0.000 0.473 86 G N 3.799 112.288 108.800 -0.520 0.000 2.143 86 G HA2 -0.278 3.670 3.960 -0.019 0.000 0.249 86 G HA3 -0.278 3.670 3.960 -0.019 0.000 0.249 86 G C 0.361 175.194 174.900 -0.112 0.000 0.981 86 G CA 0.092 44.810 45.100 -0.637 0.000 0.665 86 G HN 0.772 nan 8.290 nan 0.000 0.528 87 L N -1.390 119.810 121.223 -0.039 0.000 3.739 87 L HA -0.189 4.139 4.340 -0.019 0.000 0.442 87 L C 0.929 177.887 176.870 0.147 0.000 1.241 87 L CA 0.351 55.243 54.840 0.087 0.000 0.819 87 L CB -1.440 40.678 42.059 0.097 0.000 1.679 87 L HN 0.407 nan 8.230 nan 0.000 0.889 88 L N 2.254 123.563 121.223 0.143 0.000 2.455 88 L HA 0.078 4.406 4.340 -0.019 0.000 0.272 88 L C -0.372 176.559 176.870 0.102 0.000 1.174 88 L CA -1.166 53.754 54.840 0.133 0.000 0.869 88 L CB 0.285 42.426 42.059 0.136 0.000 1.130 88 L HN 0.000 nan 8.230 nan 0.000 0.474 89 P HA -0.102 nan 4.420 nan 0.000 0.222 89 P C 0.812 178.129 177.300 0.028 0.000 1.153 89 P CA 0.887 63.992 63.100 0.008 0.000 0.798 89 P CB 0.371 32.047 31.700 -0.039 0.000 0.796 90 E N 0.112 120.338 120.200 0.045 0.000 2.204 90 E HA -0.162 4.177 4.350 -0.019 0.000 0.195 90 E C 1.956 178.599 176.600 0.072 0.000 0.990 90 E CA 1.101 57.529 56.400 0.047 0.000 0.821 90 E CB -0.369 29.359 29.700 0.045 0.000 0.750 90 E HN 0.358 nan 8.360 nan 0.000 0.477 91 E N -0.248 120.019 120.200 0.112 0.000 2.127 91 E HA 0.064 4.403 4.350 -0.019 0.000 0.191 91 E C 2.192 178.939 176.600 0.245 0.000 0.964 91 E CA 0.241 56.753 56.400 0.186 0.000 0.832 91 E CB -0.091 29.745 29.700 0.228 0.000 0.790 91 E HN 0.277 nan 8.360 nan 0.000 0.465 92 L N 1.108 122.421 121.223 0.150 0.000 2.093 92 L HA -0.113 4.215 4.340 -0.019 0.000 0.208 92 L C 2.422 179.298 176.870 0.009 0.000 1.085 92 L CA 1.226 56.080 54.840 0.023 0.000 0.755 92 L CB -0.585 41.466 42.059 -0.014 0.000 0.904 92 L HN 0.132 nan 8.230 nan 0.000 0.435 93 T N 0.136 114.701 114.554 0.018 0.000 2.652 93 T HA -0.123 4.215 4.350 -0.019 0.000 0.267 93 T C -0.484 174.231 174.700 0.026 0.000 1.039 93 T CA 1.506 63.608 62.100 0.005 0.000 1.153 93 T CB -1.121 67.745 68.868 -0.003 0.000 0.863 93 T HN 0.230 nan 8.240 nan 0.000 0.428 94 P HA -0.043 nan 4.420 nan 0.000 0.215 94 P C 1.771 179.111 177.300 0.065 0.000 1.153 94 P CA 0.710 63.844 63.100 0.057 0.000 0.853 94 P CB -0.219 31.525 31.700 0.073 0.000 0.788 95 L N -0.807 120.465 121.223 0.082 0.000 1.990 95 L HA -0.214 4.115 4.340 -0.019 0.000 0.213 95 L C 2.225 179.120 176.870 0.042 0.000 1.072 95 L CA 2.061 56.939 54.840 0.064 0.000 0.755 95 L CB -0.762 41.288 42.059 -0.015 0.000 0.889 95 L HN -0.053 nan 8.230 nan 0.000 0.432 96 I N -0.290 120.291 120.570 0.019 0.000 2.226 96 I HA -0.354 3.804 4.170 -0.019 0.000 0.245 96 I C 2.479 178.634 176.117 0.062 0.000 1.100 96 I CA 1.122 62.439 61.300 0.028 0.000 1.374 96 I CB -0.190 37.803 38.000 -0.012 0.000 1.057 96 I HN 0.280 nan 8.210 nan 0.000 0.413 97 L N 0.363 121.614 121.223 0.047 0.000 2.093 97 L HA -0.171 4.158 4.340 -0.019 0.000 0.208 97 L C 2.822 179.723 176.870 0.052 0.000 1.085 97 L CA 1.174 56.042 54.840 0.048 0.000 0.755 97 L CB -0.741 41.336 42.059 0.030 0.000 0.904 97 L HN 0.232 nan 8.230 nan 0.000 0.435 98 A N -0.160 122.692 122.820 0.053 0.000 1.873 98 A HA -0.181 4.127 4.320 -0.019 0.000 0.215 98 A C 2.385 180.002 177.584 0.055 0.000 1.186 98 A CA 2.265 54.326 52.037 0.041 0.000 0.616 98 A CB -0.909 18.120 19.000 0.048 0.000 0.823 98 A HN 0.381 nan 8.150 nan 0.000 0.442 99 T N -0.358 114.271 114.554 0.126 0.000 2.746 99 T HA -0.173 4.166 4.350 -0.019 0.000 0.267 99 T C 2.080 176.960 174.700 0.301 0.000 1.039 99 T CA 1.744 63.997 62.100 0.255 0.000 1.142 99 T CB -0.240 68.817 68.868 0.316 0.000 0.866 99 T HN 0.591 nan 8.240 nan 0.000 0.444 100 Q N 1.588 121.538 119.800 0.250 0.000 2.119 100 Q HA 0.005 4.334 4.340 -0.019 0.000 0.201 100 Q C 2.138 178.168 176.000 0.051 0.000 0.972 100 Q CA 1.641 57.587 55.803 0.237 0.000 0.847 100 Q CB -0.268 28.591 28.738 0.201 0.000 0.903 100 Q HN 0.451 nan 8.270 nan 0.000 0.433 101 K N -0.359 120.047 120.400 0.010 0.000 2.063 101 K HA -0.227 4.082 4.320 -0.019 0.000 0.208 101 K C 2.193 178.707 176.600 -0.143 0.000 1.048 101 K CA 1.683 57.939 56.287 -0.052 0.000 0.928 101 K CB -0.088 32.388 32.500 -0.041 0.000 0.713 101 K HN 0.393 nan 8.250 nan 0.000 0.442 102 Q N -1.154 118.502 119.800 -0.240 0.000 2.083 102 Q HA -0.107 4.222 4.340 -0.019 0.000 0.198 102 Q C 1.017 176.619 176.000 -0.662 0.000 0.969 102 Q CA 1.439 56.919 55.803 -0.539 0.000 0.838 102 Q CB 0.196 28.424 28.738 -0.849 0.000 0.900 102 Q HN 0.271 nan 8.270 nan 0.000 0.436 103 F N -0.601 119.224 119.950 -0.208 0.000 2.724 103 F HA 0.269 4.800 4.527 0.007 0.000 0.306 103 F C 0.141 175.609 175.800 -0.552 0.000 1.100 103 F CA -0.252 57.504 58.000 -0.408 0.000 1.255 103 F CB 0.310 38.983 39.000 -0.546 0.000 1.072 103 F HN -0.024 nan 8.300 nan 0.000 0.589 104 N N 0.887 119.419 118.700 -0.281 0.000 2.648 104 N HA -0.257 4.471 4.740 -0.019 0.000 0.265 104 N C -1.156 174.246 175.510 -0.180 0.000 1.100 104 N CA 0.209 53.161 53.050 -0.164 0.000 0.715 104 N CB -1.525 36.907 38.487 -0.093 0.000 0.881 104 N HN 0.202 nan 8.380 nan 0.000 0.548 105 Y N -0.916 119.446 120.300 0.103 0.000 2.336 105 Y HA 0.187 4.725 4.550 -0.020 0.000 0.331 105 Y C 2.314 178.256 175.900 0.070 0.000 1.211 105 Y CA 0.260 58.420 58.100 0.101 0.000 1.346 105 Y CB 0.633 39.154 38.460 0.102 0.000 1.271 105 Y HN 0.357 nan 8.280 nan 0.000 0.538 106 T N -2.572 112.132 114.554 0.250 0.000 3.014 106 T HA 0.081 4.419 4.350 -0.019 0.000 0.263 106 T C -0.083 174.518 174.700 -0.165 0.000 1.078 106 T CA 0.766 62.898 62.100 0.055 0.000 1.135 106 T CB -0.320 68.617 68.868 0.115 0.000 0.895 106 T HN 0.625 nan 8.240 nan 0.000 0.480 107 H N -0.431 118.781 119.070 0.236 0.000 2.771 107 H HA 0.696 5.241 4.556 -0.019 0.000 0.361 107 H C -1.152 174.238 175.328 0.103 0.000 1.108 107 H CA -0.876 55.322 56.048 0.249 0.000 1.201 107 H CB 1.643 31.627 29.762 0.370 0.000 1.681 107 H HN 0.158 nan 8.280 nan 0.000 0.534 108 I N 2.938 123.570 120.570 0.103 0.000 2.498 108 I HA 0.503 4.662 4.170 -0.019 0.000 0.290 108 I C -0.418 175.506 176.117 -0.321 0.000 1.032 108 I CA -0.775 60.455 61.300 -0.117 0.000 1.073 108 I CB 1.245 39.187 38.000 -0.095 0.000 1.251 108 I HN 0.740 nan 8.210 nan 0.000 0.426 109 C N 3.669 122.699 119.300 -0.450 0.000 3.291 109 C HA 1.047 5.495 4.460 -0.019 0.000 0.316 109 C C -0.659 174.090 174.990 -0.401 0.000 1.391 109 C CA -0.520 58.076 59.018 -0.703 0.000 1.394 109 C CB 1.281 28.197 27.740 -1.373 0.000 1.744 109 C HN 1.071 nan 8.230 nan 0.000 0.461 110 A N 0.175 122.784 122.820 -0.352 0.000 2.608 110 A HA 0.842 5.151 4.320 -0.019 0.000 0.292 110 A C -0.187 177.330 177.584 -0.112 0.000 1.066 110 A CA 0.222 52.165 52.037 -0.156 0.000 0.676 110 A CB 0.375 19.327 19.000 -0.081 0.000 1.277 110 A HN 2.621 nan 8.150 nan 0.000 0.413 111 G N 0.021 108.809 108.800 -0.020 0.000 2.432 111 G HA2 0.566 4.515 3.960 -0.019 0.000 0.239 111 G HA3 0.566 4.515 3.960 -0.019 0.000 0.239 111 G C 0.691 175.610 174.900 0.031 0.000 1.291 111 G CA 0.362 45.473 45.100 0.018 0.000 0.863 111 G HN 1.960 nan 8.290 nan 0.000 0.560 112 A N 2.392 125.234 122.820 0.036 0.000 2.810 112 A HA 0.454 4.762 4.320 -0.019 0.000 0.247 112 A C 1.535 179.144 177.584 0.041 0.000 1.576 112 A CA 0.287 52.340 52.037 0.027 0.000 1.294 112 A CB -0.973 18.050 19.000 0.039 0.000 0.976 112 A HN 1.126 nan 8.150 nan 0.000 0.631 113 S N -0.589 115.148 115.700 0.062 0.000 2.633 113 S HA 0.495 4.953 4.470 -0.019 0.000 0.257 113 S C 1.533 176.172 174.600 0.064 0.000 1.265 113 S CA -0.046 58.200 58.200 0.077 0.000 0.980 113 S CB 0.656 63.927 63.200 0.118 0.000 1.017 113 S HN 0.998 nan 8.310 nan 0.000 0.577 114 A N 0.318 123.184 122.820 0.076 0.000 1.933 114 A HA 0.022 4.331 4.320 -0.019 0.000 0.218 114 A C 1.895 179.522 177.584 0.071 0.000 1.175 114 A CA 1.667 53.740 52.037 0.061 0.000 0.628 114 A CB -1.246 17.796 19.000 0.069 0.000 0.814 114 A HN 0.952 nan 8.150 nan 0.000 0.444 115 F N 1.184 121.123 119.950 -0.018 0.000 2.095 115 F HA -0.059 4.456 4.527 -0.021 0.000 0.298 115 F C 2.214 177.989 175.800 -0.041 0.000 1.104 115 F CA 1.849 59.829 58.000 -0.032 0.000 1.232 115 F CB -0.730 38.240 39.000 -0.051 0.000 0.987 115 F HN 0.169 nan 8.300 nan 0.000 0.475 116 G N 0.006 108.688 108.800 -0.196 0.000 2.394 116 G HA2 -0.200 3.748 3.960 -0.019 0.000 0.215 116 G HA3 -0.200 3.748 3.960 -0.019 0.000 0.215 116 G C 1.700 176.461 174.900 -0.232 0.000 1.165 116 G CA 0.618 45.540 45.100 -0.297 0.000 0.784 116 G HN 0.355 nan 8.290 nan 0.000 0.535 117 K N 0.202 120.526 120.400 -0.126 0.000 2.097 117 K HA -0.063 4.245 4.320 -0.019 0.000 0.206 117 K C 2.253 178.782 176.600 -0.118 0.000 1.049 117 K CA 1.000 57.230 56.287 -0.095 0.000 0.933 117 K CB -0.234 32.238 32.500 -0.046 0.000 0.717 117 K HN 0.334 nan 8.250 nan 0.000 0.442 118 N N 0.683 119.298 118.700 -0.141 0.000 2.084 118 N HA -0.173 4.555 4.740 -0.019 0.000 0.190 118 N C 1.840 177.241 175.510 -0.182 0.000 1.030 118 N CA 0.914 53.884 53.050 -0.134 0.000 0.849 118 N CB 0.105 38.526 38.487 -0.110 0.000 1.012 118 N HN 0.042 nan 8.380 nan 0.000 0.423 119 L N 1.058 122.096 121.223 -0.309 0.000 2.145 119 L HA 0.126 4.454 4.340 -0.019 0.000 0.201 119 L C 2.074 178.811 176.870 -0.222 0.000 1.075 119 L CA 0.968 55.620 54.840 -0.313 0.000 0.773 119 L CB -0.531 41.197 42.059 -0.552 0.000 0.936 119 L HN 0.141 nan 8.230 nan 0.000 0.451 120 L N 0.066 121.152 121.223 -0.228 0.000 2.083 120 L HA -0.110 4.219 4.340 -0.019 0.000 0.209 120 L C -0.297 176.504 176.870 -0.114 0.000 1.083 120 L CA 1.145 55.883 54.840 -0.170 0.000 0.752 120 L CB -1.818 40.136 42.059 -0.175 0.000 0.899 120 L HN 0.280 nan 8.230 nan 0.000 0.433 121 P HA -0.139 nan 4.420 nan 0.000 0.221 121 P C 1.460 178.725 177.300 -0.059 0.000 1.150 121 P CA 1.085 64.143 63.100 -0.070 0.000 0.800 121 P CB -0.085 31.578 31.700 -0.063 0.000 0.787 122 R N 0.095 120.555 120.500 -0.067 0.000 2.075 122 R HA -0.082 4.246 4.340 -0.019 0.000 0.232 122 R C 1.845 178.119 176.300 -0.044 0.000 1.126 122 R CA 1.340 57.410 56.100 -0.050 0.000 0.963 122 R CB -0.799 29.471 30.300 -0.051 0.000 0.858 122 R HN 0.004 nan 8.270 nan 0.000 0.435 123 V N 1.153 121.033 119.914 -0.057 0.000 2.332 123 V HA -0.252 3.857 4.120 -0.019 0.000 0.248 123 V C 2.517 178.592 176.094 -0.033 0.000 1.055 123 V CA 1.964 64.237 62.300 -0.045 0.000 1.038 123 V CB -0.805 30.979 31.823 -0.064 0.000 0.651 123 V HN 0.511 nan 8.190 nan 0.000 0.450 124 A N -0.019 122.778 122.820 -0.040 0.000 1.902 124 A HA -0.120 4.189 4.320 -0.019 0.000 0.217 124 A C 2.446 180.018 177.584 -0.020 0.000 1.181 124 A CA 2.112 54.132 52.037 -0.028 0.000 0.623 124 A CB -0.790 18.189 19.000 -0.034 0.000 0.818 124 A HN 0.577 nan 8.150 nan 0.000 0.443 125 A N -0.175 122.631 122.820 -0.023 0.000 1.865 125 A HA -0.174 4.135 4.320 -0.019 0.000 0.217 125 A C 2.032 179.609 177.584 -0.011 0.000 1.191 125 A CA 1.932 53.959 52.037 -0.017 0.000 0.623 125 A CB -0.381 18.608 19.000 -0.018 0.000 0.826 125 A HN 0.329 nan 8.150 nan 0.000 0.444 126 K N -0.169 120.225 120.400 -0.011 0.000 2.211 126 K HA 0.035 4.344 4.320 -0.019 0.000 0.203 126 K C 1.564 178.163 176.600 -0.001 0.000 1.050 126 K CA 0.865 57.150 56.287 -0.004 0.000 0.945 126 K CB -0.550 31.949 32.500 -0.002 0.000 0.732 126 K HN 0.571 nan 8.250 nan 0.000 0.451 127 L N 0.678 121.900 121.223 -0.001 0.000 2.558 127 L HA 0.050 4.379 4.340 -0.019 0.000 0.225 127 L C -0.083 176.787 176.870 0.001 0.000 1.128 127 L CA 0.111 54.953 54.840 0.003 0.000 0.868 127 L CB -0.348 41.715 42.059 0.007 0.000 1.006 127 L HN 0.220 nan 8.230 nan 0.000 0.454 128 E N 0.246 120.444 120.200 -0.003 0.000 2.389 128 E HA -0.174 4.164 4.350 -0.019 0.000 0.243 128 E C -0.476 176.122 176.600 -0.003 0.000 1.154 128 E CA 0.441 56.839 56.400 -0.003 0.000 0.723 128 E CB -1.761 27.938 29.700 -0.002 0.000 1.261 128 E HN 0.380 nan 8.360 nan 0.000 0.390 129 V N -3.556 116.355 119.914 -0.006 0.000 2.823 129 V HA 0.855 4.964 4.120 -0.019 0.000 0.312 129 V C 0.123 176.210 176.094 -0.011 0.000 1.072 129 V CA -0.527 61.769 62.300 -0.005 0.000 0.937 129 V CB 2.181 34.002 31.823 -0.003 0.000 1.013 129 V HN 0.242 nan 8.190 nan 0.000 0.430 130 A N 5.144 127.958 122.820 -0.010 0.000 2.404 130 A HA 0.785 5.094 4.320 -0.019 0.000 0.273 130 A C -1.926 175.643 177.584 -0.024 0.000 1.144 130 A CA -1.094 50.933 52.037 -0.016 0.000 0.806 130 A CB -0.314 18.680 19.000 -0.011 0.000 1.080 130 A HN 0.870 nan 8.150 nan 0.000 0.509 131 P HA 0.611 nan 4.420 nan 0.000 0.283 131 P C -0.918 176.347 177.300 -0.057 0.000 1.278 131 P CA -0.484 62.591 63.100 -0.042 0.000 0.834 131 P CB 1.137 32.811 31.700 -0.043 0.000 1.150 132 I N -0.021 120.505 120.570 -0.073 0.000 2.465 132 I HA 0.311 4.470 4.170 -0.019 0.000 0.291 132 I C 0.163 176.260 176.117 -0.032 0.000 1.014 132 I CA -0.676 60.568 61.300 -0.094 0.000 1.093 132 I CB 1.243 39.079 38.000 -0.274 0.000 1.267 132 I HN 0.207 nan 8.210 nan 0.000 0.431 133 S N 3.555 119.245 115.700 -0.017 0.000 2.489 133 S HA 0.285 4.744 4.470 -0.019 0.000 0.291 133 S C 0.097 174.721 174.600 0.039 0.000 1.151 133 S CA -0.241 57.962 58.200 0.005 0.000 1.082 133 S CB 1.034 64.227 63.200 -0.011 0.000 1.019 133 S HN 0.743 nan 8.310 nan 0.000 0.492 134 D N 1.183 121.621 120.400 0.063 0.000 2.723 134 D HA -0.174 4.454 4.640 -0.019 0.000 0.236 134 D C -0.115 176.266 176.300 0.135 0.000 1.138 134 D CA 0.473 54.526 54.000 0.088 0.000 0.676 134 D CB -1.572 39.258 40.800 0.051 0.000 1.069 134 D HN 0.612 nan 8.370 nan 0.000 0.430 135 I N -1.953 118.734 120.570 0.194 0.000 2.754 135 I HA 0.186 4.345 4.170 -0.019 0.000 0.285 135 I C 1.853 178.164 176.117 0.325 0.000 1.166 135 I CA -0.029 61.417 61.300 0.243 0.000 1.417 135 I CB 0.597 38.764 38.000 0.278 0.000 1.382 135 I HN 0.187 nan 8.210 nan 0.000 0.588 136 I N 1.760 122.474 120.570 0.241 0.000 4.288 136 I HA 0.734 4.892 4.170 -0.019 0.000 0.331 136 I C 0.658 176.793 176.117 0.031 0.000 1.322 136 I CA 0.064 61.436 61.300 0.120 0.000 1.149 136 I CB 0.251 38.266 38.000 0.025 0.000 1.112 136 I HN 0.754 nan 8.210 nan 0.000 0.403 137 A N 1.495 124.431 122.820 0.192 0.000 2.566 137 A HA 0.755 5.063 4.320 -0.019 0.000 0.297 137 A C -1.220 176.481 177.584 0.194 0.000 1.059 137 A CA -0.416 51.726 52.037 0.175 0.000 0.691 137 A CB 1.198 20.212 19.000 0.022 0.000 1.282 137 A HN 0.232 nan 8.150 nan 0.000 0.401 138 I N 2.453 123.113 120.570 0.149 0.000 2.328 138 I HA 0.276 4.435 4.170 -0.019 0.000 0.287 138 I C 0.799 176.832 176.117 -0.140 0.000 1.012 138 I CA -0.366 60.860 61.300 -0.124 0.000 1.195 138 I CB 1.800 39.712 38.000 -0.148 0.000 1.350 138 I HN 0.829 nan 8.210 nan 0.000 0.464 139 K N 3.375 123.645 120.400 -0.216 0.000 2.262 139 K HA 0.111 4.419 4.320 -0.019 0.000 0.200 139 K C 0.442 176.939 176.600 -0.171 0.000 1.049 139 K CA 0.490 56.688 56.287 -0.149 0.000 0.979 139 K CB 0.310 32.738 32.500 -0.120 0.000 0.773 139 K HN 0.770 nan 8.250 nan 0.000 0.474 140 S N -1.500 114.035 115.700 -0.274 0.000 2.615 140 S HA 0.212 4.671 4.470 -0.019 0.000 0.268 140 S C -2.762 171.651 174.600 -0.311 0.000 1.146 140 S CA -1.161 56.908 58.200 -0.217 0.000 0.818 140 S CB 1.539 64.655 63.200 -0.141 0.000 1.111 140 S HN -0.298 nan 8.310 nan 0.000 0.465 141 P HA -0.097 nan 4.420 nan 0.000 0.218 141 P C 0.444 177.763 177.300 0.032 0.000 1.146 141 P CA 1.925 65.004 63.100 -0.035 0.000 0.813 141 P CB -0.174 31.586 31.700 0.100 0.000 0.778 142 D N -3.935 116.413 120.400 -0.087 0.000 2.433 142 D HA 0.042 4.670 4.640 -0.019 0.000 0.211 142 D C -0.230 176.019 176.300 -0.084 0.000 1.114 142 D CA 0.160 54.167 54.000 0.012 0.000 0.837 142 D CB -0.547 40.283 40.800 0.049 0.000 0.984 142 D HN -0.061 nan 8.370 nan 0.000 0.505 143 T N 0.495 114.797 114.554 -0.420 0.000 2.812 143 T HA 0.559 4.897 4.350 -0.019 0.000 0.282 143 T C -0.964 173.382 174.700 -0.590 0.000 0.990 143 T CA -0.452 61.465 62.100 -0.304 0.000 0.960 143 T CB 0.915 69.685 68.868 -0.163 0.000 0.948 143 T HN -0.078 nan 8.240 nan 0.000 0.438 144 F N 1.096 121.012 119.950 -0.057 0.000 2.576 144 F HA 0.670 5.185 4.527 -0.020 0.000 0.313 144 F C -0.290 175.497 175.800 -0.022 0.000 1.078 144 F CA -1.208 56.753 58.000 -0.065 0.000 0.921 144 F CB 1.756 40.687 39.000 -0.115 0.000 1.232 144 F HN 0.185 nan 8.300 nan 0.000 0.459 145 V N 2.786 122.805 119.914 0.175 0.000 2.459 145 V HA 0.726 4.835 4.120 -0.019 0.000 0.295 145 V C -0.448 175.722 176.094 0.127 0.000 1.029 145 V CA -0.802 61.567 62.300 0.114 0.000 0.874 145 V CB 1.688 33.547 31.823 0.061 0.000 0.985 145 V HN 0.853 nan 8.190 nan 0.000 0.438 146 R N 1.395 121.951 120.500 0.093 0.000 2.799 146 R HA 0.783 5.111 4.340 -0.019 0.000 0.270 146 R C -0.615 175.718 176.300 0.055 0.000 1.010 146 R CA -0.763 55.384 56.100 0.077 0.000 0.916 146 R CB 1.766 32.107 30.300 0.068 0.000 1.228 146 R HN 0.618 nan 8.270 nan 0.000 0.469 147 T N -0.414 114.166 114.554 0.044 0.000 2.922 147 T HA 0.650 4.988 4.350 -0.019 0.000 0.285 147 T C 0.673 175.390 174.700 0.029 0.000 1.005 147 T CA -0.770 61.353 62.100 0.038 0.000 1.061 147 T CB 0.741 69.627 68.868 0.030 0.000 1.007 147 T HN 0.630 nan 8.240 nan 0.000 0.502 148 I N -2.026 118.574 120.570 0.050 0.000 3.239 148 I HA 0.565 4.723 4.170 -0.019 0.000 0.314 148 I C -0.913 175.263 176.117 0.098 0.000 1.126 148 I CA -2.124 59.184 61.300 0.013 0.000 0.973 148 I CB 1.187 39.196 38.000 0.015 0.000 1.252 148 I HN 0.719 nan 8.210 nan 0.000 0.463 149 Y N 2.402 122.703 120.300 0.003 0.000 3.037 149 Y HA -0.145 4.394 4.550 -0.019 0.000 0.204 149 Y C 1.116 177.015 175.900 -0.001 0.000 1.275 149 Y CA 1.061 59.162 58.100 0.001 0.000 1.066 149 Y CB -1.809 36.652 38.460 0.002 0.000 1.305 149 Y HN 1.143 nan 8.280 nan 0.000 0.499 150 A N -1.165 121.691 122.820 0.059 0.000 2.822 150 A HA 0.061 4.369 4.320 -0.019 0.000 0.287 150 A C 1.958 179.565 177.584 0.039 0.000 1.479 150 A CA 1.737 53.798 52.037 0.039 0.000 0.779 150 A CB -1.657 17.370 19.000 0.045 0.000 1.022 150 A HN 2.543 nan 8.150 nan 0.000 0.532 151 G N -1.633 107.193 108.800 0.044 0.000 2.176 151 G HA2 -0.295 3.654 3.960 -0.019 0.000 0.253 151 G HA3 -0.295 3.654 3.960 -0.019 0.000 0.253 151 G C 0.423 175.348 174.900 0.041 0.000 0.979 151 G CA 0.703 45.821 45.100 0.030 0.000 0.641 151 G HN 1.000 nan 8.290 nan 0.000 0.530 152 N N 0.760 119.503 118.700 0.072 0.000 2.336 152 N HA 0.455 5.183 4.740 -0.019 0.000 0.189 152 N C 0.696 176.241 175.510 0.059 0.000 1.113 152 N CA 1.117 54.202 53.050 0.059 0.000 0.858 152 N CB 0.585 39.106 38.487 0.058 0.000 0.970 152 N HN 1.091 nan 8.380 nan 0.000 0.471 153 A N 0.203 123.077 122.820 0.089 0.000 2.574 153 A HA 0.582 4.890 4.320 -0.019 0.000 0.297 153 A C -1.597 176.029 177.584 0.071 0.000 1.062 153 A CA -0.562 51.521 52.037 0.076 0.000 0.686 153 A CB 1.237 20.300 19.000 0.104 0.000 1.285 153 A HN 0.007 nan 8.150 nan 0.000 0.403 154 L N 1.077 122.330 121.223 0.050 0.000 2.272 154 L HA 0.541 4.869 4.340 -0.019 0.000 0.289 154 L C -0.163 176.737 176.870 0.050 0.000 1.032 154 L CA -0.434 54.432 54.840 0.043 0.000 0.810 154 L CB 0.869 42.944 42.059 0.027 0.000 1.205 154 L HN 0.779 nan 8.230 nan 0.000 0.422 155 C N 3.161 122.494 119.300 0.055 0.000 2.298 155 C HA 0.710 5.158 4.460 -0.019 0.000 0.323 155 C C 0.290 175.315 174.990 0.058 0.000 1.284 155 C CA -0.306 58.747 59.018 0.057 0.000 1.577 155 C CB 0.309 28.084 27.740 0.060 0.000 2.249 155 C HN 0.889 nan 8.230 nan 0.000 0.497 156 T N 5.762 120.347 114.554 0.052 0.000 2.749 156 T HA 0.506 4.845 4.350 -0.019 0.000 0.287 156 T C -0.251 174.487 174.700 0.063 0.000 0.970 156 T CA -0.212 61.922 62.100 0.055 0.000 0.980 156 T CB 0.967 69.855 68.868 0.033 0.000 0.924 156 T HN 0.593 nan 8.240 nan 0.000 0.456 157 V N 3.797 123.768 119.914 0.095 0.000 2.628 157 V HA 0.533 4.641 4.120 -0.019 0.000 0.306 157 V C 0.037 176.210 176.094 0.133 0.000 1.045 157 V CA -1.029 61.333 62.300 0.103 0.000 0.905 157 V CB 2.060 33.945 31.823 0.104 0.000 0.997 157 V HN 0.710 nan 8.190 nan 0.000 0.436 158 K N 2.673 123.132 120.400 0.098 0.000 2.235 158 K HA 0.600 4.909 4.320 -0.019 0.000 0.266 158 K C -1.126 175.539 176.600 0.108 0.000 0.980 158 K CA -0.362 55.981 56.287 0.095 0.000 0.849 158 K CB 1.338 33.868 32.500 0.049 0.000 1.098 158 K HN 0.805 nan 8.250 nan 0.000 0.445 159 C N 5.160 124.550 119.300 0.149 0.000 2.293 159 C HA 0.409 4.858 4.460 -0.019 0.000 0.323 159 C C 0.041 175.084 174.990 0.089 0.000 1.240 159 C CA -0.631 58.461 59.018 0.123 0.000 1.497 159 C CB -0.227 27.612 27.740 0.165 0.000 2.171 159 C HN 0.917 nan 8.230 nan 0.000 0.465 160 D N 2.485 122.916 120.400 0.052 0.000 2.328 160 D HA 0.065 4.694 4.640 -0.019 0.000 0.221 160 D C 0.712 177.026 176.300 0.023 0.000 1.072 160 D CA 0.379 54.400 54.000 0.035 0.000 0.850 160 D CB 0.299 41.115 40.800 0.026 0.000 0.922 160 D HN 0.689 nan 8.370 nan 0.000 0.516 161 E N 0.745 120.958 120.200 0.022 0.000 2.415 161 E HA -0.074 4.265 4.350 -0.019 0.000 0.262 161 E C 1.256 177.856 176.600 -0.000 0.000 1.038 161 E CA -0.008 56.397 56.400 0.009 0.000 0.921 161 E CB 1.498 31.202 29.700 0.007 0.000 0.950 161 E HN -0.133 nan 8.360 nan 0.000 0.438 162 K N 1.795 122.194 120.400 -0.001 0.000 2.057 162 K HA -0.043 4.265 4.320 -0.019 0.000 0.207 162 K C 0.760 177.351 176.600 -0.016 0.000 1.049 162 K CA 1.004 57.288 56.287 -0.004 0.000 0.931 162 K CB -0.167 32.334 32.500 0.002 0.000 0.714 162 K HN 0.389 nan 8.250 nan 0.000 0.440 163 V N 1.851 121.759 119.914 -0.010 0.000 2.417 163 V HA 0.466 4.574 4.120 -0.019 0.000 0.291 163 V C -0.755 175.327 176.094 -0.019 0.000 1.024 163 V CA -1.084 61.208 62.300 -0.014 0.000 0.861 163 V CB 1.472 33.310 31.823 0.025 0.000 0.985 163 V HN 0.180 nan 8.190 nan 0.000 0.436 164 K N 3.499 123.865 120.400 -0.057 0.000 2.267 164 K HA 0.517 4.826 4.320 -0.019 0.000 0.282 164 K C -0.726 175.972 176.600 0.162 0.000 1.078 164 K CA -0.085 56.223 56.287 0.035 0.000 0.903 164 K CB 1.335 33.879 32.500 0.073 0.000 1.111 164 K HN 0.520 nan 8.250 nan 0.000 0.475 165 V N 5.850 125.818 119.914 0.090 0.000 2.347 165 V HA 0.537 4.646 4.120 -0.019 0.000 0.280 165 V C -0.765 175.369 176.094 0.067 0.000 1.021 165 V CA -0.701 61.627 62.300 0.046 0.000 0.847 165 V CB -0.287 31.523 31.823 -0.021 0.000 0.990 165 V HN 0.640 nan 8.190 nan 0.000 0.444 166 F N 2.625 122.483 119.950 -0.154 0.000 2.619 166 F HA 0.866 5.381 4.527 -0.019 0.000 0.308 166 F C -0.222 175.503 175.800 -0.126 0.000 1.097 166 F CA -0.928 56.951 58.000 -0.202 0.000 0.953 166 F CB 1.456 40.221 39.000 -0.391 0.000 1.287 166 F HN 0.389 nan 8.300 nan 0.000 0.446 167 S N 1.378 117.063 115.700 -0.025 0.000 2.638 167 S HA 0.883 5.341 4.470 -0.019 0.000 0.298 167 S C -1.173 173.489 174.600 0.103 0.000 1.111 167 S CA -0.744 57.416 58.200 -0.067 0.000 1.027 167 S CB 1.837 65.007 63.200 -0.051 0.000 1.064 167 S HN 0.763 nan 8.310 nan 0.000 0.525 168 V N 1.877 121.832 119.914 0.069 0.000 2.448 168 V HA 0.473 4.581 4.120 -0.019 0.000 0.295 168 V C 0.367 176.567 176.094 0.177 0.000 1.025 168 V CA -0.905 61.495 62.300 0.166 0.000 0.859 168 V CB 1.469 33.310 31.823 0.030 0.000 0.988 168 V HN 0.981 nan 8.190 nan 0.000 0.431 169 R N 3.071 123.723 120.500 0.253 0.000 2.457 169 R HA 0.114 4.443 4.340 -0.019 0.000 0.335 169 R C 1.511 177.965 176.300 0.256 0.000 1.003 169 R CA 0.730 56.954 56.100 0.207 0.000 1.003 169 R CB 0.180 30.581 30.300 0.168 0.000 0.950 169 R HN 0.982 nan 8.270 nan 0.000 0.428 170 G N 2.112 111.016 108.800 0.174 0.000 2.469 170 G HA2 -0.353 3.596 3.960 -0.019 0.000 0.220 170 G HA3 -0.353 3.596 3.960 -0.019 0.000 0.220 170 G C 1.161 176.164 174.900 0.171 0.000 1.136 170 G CA 1.273 46.474 45.100 0.169 0.000 0.759 170 G HN 0.730 nan 8.290 nan 0.000 0.562 171 T N -2.037 112.589 114.554 0.119 0.000 3.160 171 T HA 0.151 4.490 4.350 -0.019 0.000 0.257 171 T C 2.072 176.792 174.700 0.033 0.000 1.147 171 T CA 1.141 63.285 62.100 0.073 0.000 1.064 171 T CB 0.192 69.087 68.868 0.045 0.000 0.949 171 T HN 0.114 nan 8.240 nan 0.000 0.526 172 S N 0.267 115.987 115.700 0.033 0.000 2.575 172 S HA 0.414 4.872 4.470 -0.019 0.000 0.215 172 S C -0.414 173.877 174.600 -0.515 0.000 0.966 172 S CA -0.402 57.662 58.200 -0.227 0.000 0.911 172 S CB -0.115 62.902 63.200 -0.305 0.000 0.780 172 S HN 0.535 nan 8.310 nan 0.000 0.514 173 F N 1.312 121.286 119.950 0.040 0.000 2.591 173 F HA 0.387 4.903 4.527 -0.018 0.000 0.309 173 F C -0.389 175.430 175.800 0.032 0.000 1.098 173 F CA -1.496 56.527 58.000 0.039 0.000 0.937 173 F CB 1.167 40.197 39.000 0.050 0.000 1.250 173 F HN -0.180 nan 8.300 nan 0.000 0.447 174 D N 1.486 122.002 120.400 0.193 0.000 2.362 174 D HA 0.381 5.009 4.640 -0.019 0.000 0.242 174 D C -0.046 176.324 176.300 0.118 0.000 1.132 174 D CA 0.015 54.086 54.000 0.119 0.000 0.907 174 D CB 1.227 42.077 40.800 0.082 0.000 1.195 174 D HN 0.627 nan 8.370 nan 0.000 0.429 175 A N 0.967 123.835 122.820 0.080 0.000 2.450 175 A HA 0.482 4.790 4.320 -0.019 0.000 0.255 175 A C 0.372 177.982 177.584 0.044 0.000 1.096 175 A CA -0.364 51.708 52.037 0.058 0.000 0.778 175 A CB 0.069 19.096 19.000 0.043 0.000 1.031 175 A HN 0.571 nan 8.150 nan 0.000 0.494 176 A N 2.536 125.376 122.820 0.033 0.000 2.511 176 A HA 0.519 4.827 4.320 -0.019 0.000 0.242 176 A C 1.046 178.638 177.584 0.013 0.000 1.069 176 A CA 0.211 52.261 52.037 0.020 0.000 0.763 176 A CB -0.386 18.618 19.000 0.007 0.000 1.001 176 A HN 2.300 nan 8.150 nan 0.000 0.498 177 A N 2.239 125.066 122.820 0.011 0.000 2.587 177 A HA 0.327 4.635 4.320 -0.019 0.000 0.233 177 A C 1.450 179.034 177.584 -0.000 0.000 1.049 177 A CA 0.768 52.809 52.037 0.006 0.000 0.754 177 A CB -0.264 18.740 19.000 0.005 0.000 0.977 177 A HN 1.723 nan 8.150 nan 0.000 0.509 178 T N -0.884 113.668 114.554 -0.002 0.000 3.129 178 T HA 0.323 4.662 4.350 -0.019 0.000 0.251 178 T C 0.499 175.193 174.700 -0.010 0.000 1.117 178 T CA 0.460 62.555 62.100 -0.008 0.000 1.034 178 T CB -0.758 68.105 68.868 -0.009 0.000 0.968 178 T HN 1.304 nan 8.240 nan 0.000 0.526 179 S N -1.315 114.380 115.700 -0.007 0.000 2.595 179 S HA 0.716 5.174 4.470 -0.019 0.000 0.281 179 S C 0.766 175.362 174.600 -0.006 0.000 1.117 179 S CA -0.230 57.965 58.200 -0.008 0.000 0.873 179 S CB 1.564 64.760 63.200 -0.007 0.000 1.108 179 S HN 0.952 nan 8.310 nan 0.000 0.477 180 G N 0.216 109.011 108.800 -0.008 0.000 2.218 180 G HA2 -0.002 3.947 3.960 -0.019 0.000 0.216 180 G HA3 -0.002 3.947 3.960 -0.019 0.000 0.216 180 G C 0.560 175.455 174.900 -0.008 0.000 0.994 180 G CA -0.087 45.009 45.100 -0.006 0.000 0.637 180 G HN 1.471 nan 8.290 nan 0.000 0.505 181 G N 0.005 108.798 108.800 -0.011 0.000 2.539 181 G HA2 0.590 4.538 3.960 -0.019 0.000 0.258 181 G HA3 0.590 4.538 3.960 -0.019 0.000 0.258 181 G C 0.640 175.531 174.900 -0.015 0.000 1.202 181 G CA 0.951 46.042 45.100 -0.014 0.000 0.851 181 G HN 1.539 nan 8.290 nan 0.000 0.556 182 S N -0.867 114.823 115.700 -0.016 0.000 2.828 182 S HA 0.555 5.013 4.470 -0.019 0.000 0.240 182 S C 0.411 174.999 174.600 -0.020 0.000 0.912 182 S CA 0.104 58.294 58.200 -0.016 0.000 1.100 182 S CB 0.126 63.318 63.200 -0.013 0.000 1.271 182 S HN 1.231 nan 8.310 nan 0.000 0.476 183 A N 2.234 125.040 122.820 -0.024 0.000 2.492 183 A HA 0.613 4.922 4.320 -0.019 0.000 0.236 183 A C 0.850 178.417 177.584 -0.030 0.000 1.078 183 A CA 0.088 52.108 52.037 -0.030 0.000 0.773 183 A CB -0.063 18.915 19.000 -0.037 0.000 1.023 183 A HN 1.148 nan 8.150 nan 0.000 0.504 184 S N 0.627 116.308 115.700 -0.033 0.000 2.632 184 S HA 0.594 5.053 4.470 -0.019 0.000 0.267 184 S C 0.095 174.673 174.600 -0.036 0.000 1.276 184 S CA -0.006 58.176 58.200 -0.031 0.000 0.998 184 S CB 0.976 64.158 63.200 -0.031 0.000 0.953 184 S HN 1.699 nan 8.310 nan 0.000 0.547 185 S N -0.108 115.575 115.700 -0.029 0.000 2.538 185 S HA 0.685 5.144 4.470 -0.019 0.000 0.288 185 S C -1.051 173.539 174.600 -0.016 0.000 1.108 185 S CA -0.908 57.275 58.200 -0.029 0.000 0.971 185 S CB 1.305 64.487 63.200 -0.029 0.000 1.041 185 S HN 0.957 nan 8.310 nan 0.000 0.483 186 E N 0.272 120.465 120.200 -0.011 0.000 2.383 186 E HA 0.514 4.853 4.350 -0.019 0.000 0.275 186 E C -1.311 175.303 176.600 0.024 0.000 0.918 186 E CA -1.127 55.280 56.400 0.013 0.000 0.764 186 E CB 1.615 31.329 29.700 0.023 0.000 1.252 186 E HN 0.432 nan 8.360 nan 0.000 0.449 187 K N 0.809 121.232 120.400 0.039 0.000 2.237 187 K HA 0.584 4.892 4.320 -0.019 0.000 0.270 187 K C -0.394 176.253 176.600 0.078 0.000 1.015 187 K CA 0.406 56.722 56.287 0.048 0.000 0.949 187 K CB 0.790 33.316 32.500 0.045 0.000 0.976 187 K HN 0.613 nan 8.250 nan 0.000 0.472 188 A N 1.915 124.785 122.820 0.084 0.000 2.248 188 A HA 0.528 4.836 4.320 -0.019 0.000 0.316 188 A C 0.159 177.806 177.584 0.106 0.000 1.101 188 A CA -0.351 51.755 52.037 0.115 0.000 0.875 188 A CB 0.823 19.887 19.000 0.107 0.000 1.207 188 A HN 0.832 nan 8.150 nan 0.000 0.504 189 S N 0.686 116.452 115.700 0.109 0.000 2.509 189 S HA 0.244 4.703 4.470 -0.019 0.000 0.287 189 S C 0.454 175.120 174.600 0.111 0.000 1.248 189 S CA -0.223 58.030 58.200 0.088 0.000 1.089 189 S CB -0.673 62.570 63.200 0.071 0.000 0.900 189 S HN 0.667 nan 8.310 nan 0.000 0.496 190 S N 4.006 119.767 115.700 0.100 0.000 2.576 190 S HA 0.423 4.881 4.470 -0.019 0.000 0.276 190 S C 0.467 175.126 174.600 0.099 0.000 1.339 190 S CA -0.648 57.622 58.200 0.118 0.000 1.039 190 S CB 1.006 64.247 63.200 0.068 0.000 0.902 190 S HN 0.882 nan 8.310 nan 0.000 0.516 191 T N -0.970 113.654 114.554 0.116 0.000 2.908 191 T HA 0.626 4.965 4.350 -0.019 0.000 0.290 191 T C -0.157 174.558 174.700 0.025 0.000 1.034 191 T CA -1.032 61.119 62.100 0.085 0.000 1.010 191 T CB 1.348 70.302 68.868 0.142 0.000 1.068 191 T HN 0.525 nan 8.240 nan 0.000 0.481 192 S N 1.390 117.101 115.700 0.018 0.000 2.523 192 S HA 0.421 4.879 4.470 -0.019 0.000 0.275 192 S C -2.577 172.017 174.600 -0.010 0.000 1.281 192 S CA -1.062 57.135 58.200 -0.005 0.000 1.050 192 S CB -0.462 62.739 63.200 0.001 0.000 0.937 192 S HN 0.615 nan 8.310 nan 0.000 0.492 193 P HA -0.014 nan 4.420 nan 0.000 0.259 193 P C 0.632 177.929 177.300 -0.004 0.000 1.163 193 P CA -0.014 63.067 63.100 -0.032 0.000 0.760 193 P CB 0.394 32.071 31.700 -0.039 0.000 0.762 194 V N 3.085 123.005 119.914 0.010 0.000 2.500 194 V HA -0.100 4.009 4.120 -0.019 0.000 0.243 194 V C 0.862 176.965 176.094 0.015 0.000 1.039 194 V CA 0.881 63.192 62.300 0.018 0.000 1.053 194 V CB -1.218 30.624 31.823 0.031 0.000 0.695 194 V HN 0.733 nan 8.190 nan 0.000 0.463 195 E N -0.195 120.015 120.200 0.017 0.000 2.297 195 E HA -0.263 4.076 4.350 -0.019 0.000 0.228 195 E C 0.712 177.324 176.600 0.020 0.000 1.213 195 E CA 0.719 57.130 56.400 0.018 0.000 0.712 195 E CB -1.369 28.337 29.700 0.009 0.000 1.202 195 E HN 0.859 nan 8.360 nan 0.000 0.376 196 I N -3.231 117.354 120.570 0.025 0.000 4.018 196 I HA 0.172 4.331 4.170 -0.019 0.000 0.337 196 I C 0.531 176.664 176.117 0.026 0.000 1.327 196 I CA -0.172 61.141 61.300 0.022 0.000 1.100 196 I CB 0.653 38.664 38.000 0.018 0.000 1.025 196 I HN 0.091 nan 8.210 nan 0.000 0.396 197 S N 1.101 116.824 115.700 0.038 0.000 2.564 197 S HA 0.694 5.153 4.470 -0.019 0.000 0.274 197 S C -0.855 173.786 174.600 0.067 0.000 1.124 197 S CA -0.638 57.591 58.200 0.048 0.000 0.869 197 S CB 2.327 65.561 63.200 0.057 0.000 1.105 197 S HN 0.457 nan 8.310 nan 0.000 0.472 198 E N 0.605 120.851 120.200 0.077 0.000 2.343 198 E HA 0.391 4.729 4.350 -0.019 0.000 0.278 198 E C -1.875 174.814 176.600 0.147 0.000 0.910 198 E CA -0.922 55.546 56.400 0.114 0.000 0.757 198 E CB 1.165 30.913 29.700 0.080 0.000 1.218 198 E HN 0.721 nan 8.360 nan 0.000 0.435 199 W N 5.203 126.510 121.300 0.012 0.000 2.322 199 W HA 0.336 4.984 4.660 -0.019 0.000 0.307 199 W C -0.417 176.107 176.519 0.008 0.000 1.220 199 W CA -0.372 56.981 57.345 0.013 0.000 1.210 199 W CB 0.875 30.347 29.460 0.019 0.000 1.223 199 W HN 0.675 nan 8.180 nan 0.000 0.511 200 L N 3.699 124.582 121.223 -0.565 0.000 2.453 200 L HA 0.247 4.576 4.340 -0.019 0.000 0.190 200 L C 0.067 176.464 176.870 -0.789 0.000 1.093 200 L CA 0.361 54.934 54.840 -0.446 0.000 0.834 200 L CB -0.257 41.627 42.059 -0.293 0.000 1.090 200 L HN 0.481 nan 8.230 nan 0.000 0.489 201 D N -1.375 118.299 120.400 -1.209 0.000 2.851 201 D HA 0.306 4.935 4.640 -0.019 0.000 0.339 201 D C -1.275 174.554 176.300 -0.785 0.000 1.347 201 D CA -0.675 52.718 54.000 -1.012 0.000 0.888 201 D CB 0.989 41.583 40.800 -0.342 0.000 1.431 201 D HN 0.135 nan 8.370 nan 0.000 0.509 202 Q N -1.420 118.249 119.800 -0.218 0.000 2.501 202 Q HA 0.628 4.957 4.340 -0.019 0.000 0.288 202 Q C -1.469 174.533 176.000 0.004 0.000 1.051 202 Q CA -1.156 54.633 55.803 -0.023 0.000 0.788 202 Q CB 2.898 31.771 28.738 0.225 0.000 1.469 202 Q HN 0.461 nan 8.270 nan 0.000 0.416 203 K N 2.203 122.609 120.400 0.010 0.000 2.656 203 K HA 0.432 4.740 4.320 -0.019 0.000 0.241 203 K C -1.686 174.930 176.600 0.026 0.000 0.967 203 K CA -0.388 55.906 56.287 0.012 0.000 0.946 203 K CB 0.948 33.443 32.500 -0.009 0.000 1.164 203 K HN 0.701 nan 8.250 nan 0.000 0.459 204 L N 3.142 124.387 121.223 0.036 0.000 2.309 204 L HA 0.393 4.721 4.340 -0.019 0.000 0.282 204 L C 0.052 176.936 176.870 0.024 0.000 1.036 204 L CA -0.974 53.888 54.840 0.037 0.000 0.806 204 L CB 1.869 43.955 42.059 0.046 0.000 1.220 204 L HN 0.579 nan 8.230 nan 0.000 0.429 205 T N 2.633 117.201 114.554 0.023 0.000 2.752 205 T HA 0.257 4.595 4.350 -0.019 0.000 0.295 205 T C -0.082 174.627 174.700 0.015 0.000 0.923 205 T CA -0.317 61.793 62.100 0.017 0.000 1.112 205 T CB 0.247 69.128 68.868 0.022 0.000 0.884 205 T HN 0.403 nan 8.240 nan 0.000 0.525 206 K N 2.206 122.609 120.400 0.005 0.000 2.259 206 K HA 0.702 5.011 4.320 -0.019 0.000 0.252 206 K C -0.162 176.429 176.600 -0.014 0.000 0.936 206 K CA -0.663 55.626 56.287 0.002 0.000 0.810 206 K CB 1.768 34.270 32.500 0.003 0.000 1.143 206 K HN 0.724 nan 8.250 nan 0.000 0.427 207 S N -0.411 115.282 115.700 -0.012 0.000 2.672 207 S HA 0.178 4.637 4.470 -0.019 0.000 0.271 207 S C -0.194 174.399 174.600 -0.011 0.000 1.171 207 S CA -0.705 57.478 58.200 -0.029 0.000 0.817 207 S CB 0.862 64.035 63.200 -0.044 0.000 1.150 207 S HN 0.693 nan 8.310 nan 0.000 0.478 208 D N -0.058 120.333 120.400 -0.014 0.000 2.363 208 D HA 0.014 4.643 4.640 -0.019 0.000 0.220 208 D C 0.471 176.786 176.300 0.024 0.000 0.994 208 D CA 0.139 54.142 54.000 0.005 0.000 0.890 208 D CB -0.300 40.504 40.800 0.007 0.000 0.906 208 D HN 0.439 nan 8.370 nan 0.000 0.530 209 R N 1.402 121.920 120.500 0.031 0.000 2.582 209 R HA 0.349 4.677 4.340 -0.019 0.000 0.271 209 R C -1.975 174.355 176.300 0.051 0.000 1.078 209 R CA -1.329 54.805 56.100 0.057 0.000 1.127 209 R CB 0.186 30.534 30.300 0.080 0.000 1.038 209 R HN 0.126 nan 8.270 nan 0.000 0.500 210 P HA -0.041 nan 4.420 nan 0.000 0.272 210 P C -0.677 176.655 177.300 0.054 0.000 1.230 210 P CA -0.205 62.924 63.100 0.050 0.000 0.788 210 P CB 0.545 32.277 31.700 0.054 0.000 0.949 211 E N 1.335 121.563 120.200 0.046 0.000 2.376 211 E HA -0.038 4.300 4.350 -0.019 0.000 0.266 211 E C 0.884 177.519 176.600 0.059 0.000 1.009 211 E CA -0.310 56.120 56.400 0.049 0.000 0.902 211 E CB 0.607 30.331 29.700 0.039 0.000 0.972 211 E HN 0.276 nan 8.360 nan 0.000 0.439 212 L N 5.252 126.515 121.223 0.067 0.000 2.013 212 L HA -0.250 4.079 4.340 -0.019 0.000 0.212 212 L C 2.424 179.341 176.870 0.078 0.000 1.073 212 L CA 2.922 57.810 54.840 0.079 0.000 0.753 212 L CB -1.200 40.911 42.059 0.087 0.000 0.890 212 L HN 0.806 nan 8.230 nan 0.000 0.432 213 T N -4.573 110.021 114.554 0.068 0.000 2.995 213 T HA 0.026 4.364 4.350 -0.019 0.000 0.269 213 T C 1.658 176.396 174.700 0.064 0.000 1.091 213 T CA 0.741 62.881 62.100 0.066 0.000 1.128 213 T CB -0.649 68.255 68.868 0.059 0.000 0.891 213 T HN 0.388 nan 8.240 nan 0.000 0.492 214 G N 0.634 109.469 108.800 0.059 0.000 2.921 214 G HA2 0.534 4.483 3.960 -0.019 0.000 0.213 214 G HA3 0.534 4.483 3.960 -0.019 0.000 0.213 214 G C 0.607 175.541 174.900 0.057 0.000 1.143 214 G CA 0.027 45.160 45.100 0.055 0.000 0.764 214 G HN 0.795 nan 8.290 nan 0.000 0.542 215 A N 0.615 123.472 122.820 0.063 0.000 2.540 215 A HA 0.409 4.717 4.320 -0.019 0.000 0.239 215 A C 1.557 179.181 177.584 0.067 0.000 1.061 215 A CA 0.179 52.254 52.037 0.064 0.000 0.758 215 A CB 0.543 19.583 19.000 0.068 0.000 0.991 215 A HN 0.125 nan 8.150 nan 0.000 0.502 216 K N 0.891 121.327 120.400 0.061 0.000 2.097 216 K HA 0.046 4.354 4.320 -0.019 0.000 0.205 216 K C 0.517 177.154 176.600 0.063 0.000 1.050 216 K CA 1.428 57.751 56.287 0.060 0.000 0.938 216 K CB -0.234 32.299 32.500 0.055 0.000 0.718 216 K HN 0.609 nan 8.250 nan 0.000 0.442 217 V N 0.870 120.818 119.914 0.056 0.000 2.588 217 V HA 0.480 4.588 4.120 -0.019 0.000 0.304 217 V C -0.744 175.359 176.094 0.015 0.000 1.042 217 V CA -0.986 61.335 62.300 0.035 0.000 0.877 217 V CB 2.063 33.895 31.823 0.016 0.000 0.996 217 V HN 0.002 nan 8.190 nan 0.000 0.425 218 V N 4.795 124.692 119.914 -0.029 0.000 2.540 218 V HA 0.559 4.668 4.120 -0.019 0.000 0.302 218 V C -0.416 175.501 176.094 -0.295 0.000 1.035 218 V CA -0.680 61.549 62.300 -0.119 0.000 0.873 218 V CB 2.109 33.876 31.823 -0.094 0.000 0.992 218 V HN 0.593 nan 8.190 nan 0.000 0.428 219 V N 3.454 123.225 119.914 -0.238 0.000 2.384 219 V HA 0.561 4.670 4.120 -0.019 0.000 0.287 219 V C 0.050 175.975 176.094 -0.281 0.000 1.020 219 V CA -0.096 62.032 62.300 -0.288 0.000 0.850 219 V CB 1.889 33.590 31.823 -0.203 0.000 0.987 219 V HN 0.926 nan 8.190 nan 0.000 0.436 220 S N 2.717 118.213 115.700 -0.339 0.000 2.513 220 S HA 0.820 5.278 4.470 -0.019 0.000 0.299 220 S C 0.186 174.688 174.600 -0.163 0.000 1.087 220 S CA -0.541 57.567 58.200 -0.154 0.000 1.012 220 S CB 1.949 65.138 63.200 -0.017 0.000 1.044 220 S HN 1.023 nan 8.310 nan 0.000 0.485 221 G N 0.613 109.366 108.800 -0.078 0.000 2.452 221 G HA2 0.684 4.632 3.960 -0.019 0.000 0.324 221 G HA3 0.684 4.632 3.960 -0.019 0.000 0.324 221 G C -0.051 174.947 174.900 0.163 0.000 1.214 221 G CA -0.609 44.396 45.100 -0.159 0.000 0.947 221 G HN 0.831 nan 8.290 nan 0.000 0.478 222 G N -0.040 108.812 108.800 0.088 0.000 3.135 222 G HA2 0.354 4.302 3.960 -0.019 0.000 0.159 222 G HA3 0.354 4.302 3.960 -0.019 0.000 0.159 222 G C 0.898 175.951 174.900 0.254 0.000 1.244 222 G CA -0.463 44.718 45.100 0.136 0.000 0.965 222 G HN 0.597 nan 8.290 nan 0.000 0.599 223 R N -0.431 120.180 120.500 0.185 0.000 2.189 223 R HA -0.018 4.310 4.340 -0.019 0.000 0.223 223 R C 2.282 178.752 176.300 0.283 0.000 1.092 223 R CA 1.341 57.601 56.100 0.266 0.000 0.989 223 R CB -0.660 29.714 30.300 0.123 0.000 0.876 223 R HN 0.505 nan 8.270 nan 0.000 0.457 224 G N 0.526 109.412 108.800 0.143 0.000 2.498 224 G HA2 -0.188 3.761 3.960 -0.019 0.000 0.219 224 G HA3 -0.188 3.761 3.960 -0.019 0.000 0.219 224 G C 1.167 176.105 174.900 0.064 0.000 1.119 224 G CA 0.211 45.360 45.100 0.082 0.000 0.766 224 G HN 0.229 nan 8.290 nan 0.000 0.552 225 L N -0.591 120.666 121.223 0.056 0.000 2.395 225 L HA 0.151 4.480 4.340 -0.019 0.000 0.218 225 L C 1.907 178.770 176.870 -0.012 0.000 1.130 225 L CA 0.931 55.742 54.840 -0.047 0.000 0.826 225 L CB 0.067 42.040 42.059 -0.142 0.000 0.941 225 L HN 0.230 nan 8.230 nan 0.000 0.451 226 K N -1.382 119.044 120.400 0.044 0.000 3.580 226 K HA -0.258 4.050 4.320 -0.019 0.000 0.288 226 K C 0.460 176.897 176.600 -0.271 0.000 1.160 226 K CA 1.195 57.530 56.287 0.080 0.000 1.053 226 K CB -1.765 30.808 32.500 0.122 0.000 1.362 226 K HN 0.537 nan 8.250 nan 0.000 0.436 227 S N -2.484 112.661 115.700 -0.925 0.000 2.567 227 S HA 0.541 4.999 4.470 -0.019 0.000 0.270 227 S C 0.802 174.971 174.600 -0.717 0.000 1.152 227 S CA -0.385 57.388 58.200 -0.712 0.000 0.835 227 S CB 1.766 64.857 63.200 -0.182 0.000 1.115 227 S HN 0.179 nan 8.310 nan 0.000 0.459 228 G N 0.657 109.325 108.800 -0.219 0.000 2.422 228 G HA2 -0.102 3.847 3.960 -0.019 0.000 0.218 228 G HA3 -0.102 3.847 3.960 -0.019 0.000 0.218 228 G C 1.112 176.057 174.900 0.076 0.000 1.140 228 G CA 1.116 46.226 45.100 0.016 0.000 0.775 228 G HN 0.846 nan 8.290 nan 0.000 0.545 229 E N 1.293 121.512 120.200 0.033 0.000 2.072 229 E HA -0.104 4.235 4.350 -0.019 0.000 0.191 229 E C 2.484 179.124 176.600 0.066 0.000 0.985 229 E CA 1.249 57.685 56.400 0.060 0.000 0.801 229 E CB -0.474 29.244 29.700 0.030 0.000 0.750 229 E HN 0.521 nan 8.360 nan 0.000 0.452 230 N N -0.261 118.454 118.700 0.025 0.000 2.289 230 N HA -0.043 4.686 4.740 -0.019 0.000 0.184 230 N C 1.387 176.898 175.510 0.001 0.000 1.016 230 N CA 0.962 54.049 53.050 0.062 0.000 0.872 230 N CB -0.589 37.984 38.487 0.144 0.000 0.973 230 N HN 0.341 nan 8.380 nan 0.000 0.433 231 F N 1.731 121.587 119.950 -0.156 0.000 2.333 231 F HA -0.149 4.367 4.527 -0.019 0.000 0.300 231 F C 2.160 177.782 175.800 -0.298 0.000 1.083 231 F CA 0.949 58.800 58.000 -0.249 0.000 1.395 231 F CB 0.048 38.920 39.000 -0.213 0.000 1.056 231 F HN -0.069 nan 8.300 nan 0.000 0.529 232 K N 0.741 121.214 120.400 0.122 0.000 2.211 232 K HA -0.179 4.129 4.320 -0.019 0.000 0.204 232 K C 1.803 178.431 176.600 0.047 0.000 1.047 232 K CA 1.428 57.848 56.287 0.221 0.000 0.935 232 K CB -0.530 32.092 32.500 0.204 0.000 0.728 232 K HN 0.357 nan 8.250 nan 0.000 0.452 233 L N 0.117 121.305 121.223 -0.059 0.000 2.079 233 L HA -0.196 4.132 4.340 -0.019 0.000 0.210 233 L C 2.216 178.974 176.870 -0.187 0.000 1.081 233 L CA 1.195 55.974 54.840 -0.102 0.000 0.752 233 L CB -0.423 41.566 42.059 -0.117 0.000 0.896 233 L HN 0.218 nan 8.230 nan 0.000 0.433 234 L N -2.140 118.865 121.223 -0.362 0.000 2.131 234 L HA -0.179 4.150 4.340 -0.019 0.000 0.206 234 L C 2.620 179.338 176.870 -0.252 0.000 1.087 234 L CA 0.843 55.427 54.840 -0.427 0.000 0.767 234 L CB -0.623 40.978 42.059 -0.764 0.000 0.917 234 L HN 0.143 nan 8.230 nan 0.000 0.441 235 Y N 0.555 120.833 120.300 -0.036 0.000 2.165 235 Y HA -0.264 4.275 4.550 -0.019 0.000 0.286 235 Y C 2.443 178.334 175.900 -0.015 0.000 1.155 235 Y CA 0.970 59.075 58.100 0.008 0.000 1.164 235 Y CB -0.820 37.672 38.460 0.054 0.000 0.978 235 Y HN 0.223 nan 8.280 nan 0.000 0.513 236 D N -0.406 120.063 120.400 0.115 0.000 2.117 236 D HA -0.137 4.491 4.640 -0.019 0.000 0.198 236 D C 2.264 178.561 176.300 -0.004 0.000 0.982 236 D CA 0.891 54.921 54.000 0.049 0.000 0.828 236 D CB -0.626 40.191 40.800 0.027 0.000 0.967 236 D HN 0.224 nan 8.370 nan 0.000 0.464 237 L N 1.226 122.423 121.223 -0.045 0.000 1.994 237 L HA -0.103 4.226 4.340 -0.019 0.000 0.208 237 L C 2.166 178.995 176.870 -0.068 0.000 1.071 237 L CA 2.061 56.856 54.840 -0.075 0.000 0.745 237 L CB -1.053 40.937 42.059 -0.115 0.000 0.892 237 L HN 0.001 nan 8.230 nan 0.000 0.431 238 A N -0.986 121.806 122.820 -0.047 0.000 1.958 238 A HA -0.324 3.985 4.320 -0.019 0.000 0.221 238 A C 2.192 179.766 177.584 -0.017 0.000 1.178 238 A CA 2.163 54.188 52.037 -0.019 0.000 0.642 238 A CB -1.103 17.925 19.000 0.046 0.000 0.816 238 A HN 0.652 nan 8.150 nan 0.000 0.453 239 D N -1.026 119.378 120.400 0.006 0.000 2.123 239 D HA -0.152 4.477 4.640 -0.019 0.000 0.196 239 D C 1.883 178.108 176.300 -0.125 0.000 0.992 239 D CA 1.327 55.327 54.000 0.001 0.000 0.833 239 D CB -0.039 40.778 40.800 0.027 0.000 0.954 239 D HN 0.409 nan 8.370 nan 0.000 0.455 240 Q N -0.254 119.458 119.800 -0.147 0.000 2.297 240 Q HA 0.004 4.333 4.340 -0.019 0.000 0.204 240 Q C 2.116 177.894 176.000 -0.370 0.000 0.962 240 Q CA 0.397 56.069 55.803 -0.218 0.000 0.879 240 Q CB 0.141 28.804 28.738 -0.125 0.000 0.947 240 Q HN 0.419 nan 8.270 nan 0.000 0.462 241 L N -1.248 119.790 121.223 -0.308 0.000 2.664 241 L HA 0.148 4.476 4.340 -0.019 0.000 0.233 241 L C -0.398 176.356 176.870 -0.192 0.000 1.113 241 L CA -0.117 54.579 54.840 -0.240 0.000 0.896 241 L CB -0.101 41.891 42.059 -0.111 0.000 1.163 241 L HN 0.303 nan 8.230 nan 0.000 0.497 242 H N -0.737 118.338 119.070 0.008 0.000 2.713 242 H HA -0.149 4.395 4.556 -0.019 0.000 0.311 242 H C 0.438 175.777 175.328 0.018 0.000 1.175 242 H CA 0.087 56.144 56.048 0.015 0.000 1.143 242 H CB -1.244 28.526 29.762 0.012 0.000 1.434 242 H HN 0.489 nan 8.280 nan 0.000 0.418 243 A N 0.406 123.270 122.820 0.074 0.000 2.282 243 A HA 0.855 5.164 4.320 -0.019 0.000 0.319 243 A C 0.636 178.260 177.584 0.067 0.000 1.121 243 A CA -0.074 51.993 52.037 0.050 0.000 0.836 243 A CB 0.957 19.955 19.000 -0.004 0.000 1.146 243 A HN 0.599 nan 8.150 nan 0.000 0.494 244 A N 0.146 123.003 122.820 0.062 0.000 2.287 244 A HA 0.608 4.917 4.320 -0.019 0.000 0.273 244 A C -0.382 177.244 177.584 0.070 0.000 1.091 244 A CA -0.313 51.773 52.037 0.081 0.000 0.817 244 A CB 0.419 19.466 19.000 0.079 0.000 1.069 244 A HN 1.111 nan 8.150 nan 0.000 0.492 245 V N 0.907 120.896 119.914 0.126 0.000 2.448 245 V HA 0.629 4.737 4.120 -0.019 0.000 0.295 245 V C 0.790 176.980 176.094 0.159 0.000 1.025 245 V CA 0.145 62.522 62.300 0.128 0.000 0.859 245 V CB 1.358 33.325 31.823 0.239 0.000 0.988 245 V HN 1.232 nan 8.190 nan 0.000 0.431 246 G N 2.834 111.703 108.800 0.116 0.000 2.601 246 G HA2 0.909 4.857 3.960 -0.019 0.000 0.317 246 G HA3 0.909 4.857 3.960 -0.019 0.000 0.317 246 G C -0.830 174.223 174.900 0.256 0.000 1.246 246 G CA -0.203 45.002 45.100 0.175 0.000 1.012 246 G HN 1.169 nan 8.290 nan 0.000 0.494 247 A N -0.662 122.326 122.820 0.280 0.000 2.606 247 A HA 0.795 5.104 4.320 -0.019 0.000 0.293 247 A C 0.054 177.829 177.584 0.318 0.000 1.082 247 A CA 0.105 52.331 52.037 0.314 0.000 0.685 247 A CB 1.151 20.284 19.000 0.221 0.000 1.284 247 A HN 1.837 nan 8.150 nan 0.000 0.408 248 S N 0.434 116.291 115.700 0.262 0.000 2.681 248 S HA 0.410 4.868 4.470 -0.019 0.000 0.270 248 S C 1.141 175.824 174.600 0.138 0.000 1.209 248 S CA -0.167 58.178 58.200 0.241 0.000 0.988 248 S CB 1.030 64.271 63.200 0.068 0.000 1.006 248 S HN 0.850 nan 8.310 nan 0.000 0.558 249 R N 0.230 120.798 120.500 0.112 0.000 2.096 249 R HA -0.112 4.216 4.340 -0.019 0.000 0.235 249 R C 2.314 178.604 176.300 -0.017 0.000 1.127 249 R CA 1.523 57.647 56.100 0.040 0.000 0.968 249 R CB -1.222 29.101 30.300 0.038 0.000 0.861 249 R HN 0.860 nan 8.270 nan 0.000 0.440 250 A N 0.574 123.385 122.820 -0.016 0.000 1.940 250 A HA -0.121 4.188 4.320 -0.019 0.000 0.219 250 A C 2.289 179.754 177.584 -0.198 0.000 1.176 250 A CA 1.744 53.734 52.037 -0.077 0.000 0.631 250 A CB -0.530 18.451 19.000 -0.031 0.000 0.814 250 A HN 0.512 nan 8.150 nan 0.000 0.446 251 A N -0.730 122.027 122.820 -0.104 0.000 1.929 251 A HA 0.107 4.415 4.320 -0.019 0.000 0.216 251 A C 2.205 179.609 177.584 -0.300 0.000 1.176 251 A CA 1.535 53.472 52.037 -0.166 0.000 0.628 251 A CB -0.717 18.433 19.000 0.250 0.000 0.816 251 A HN 0.338 nan 8.150 nan 0.000 0.444 252 V N 0.633 120.455 119.914 -0.153 0.000 2.270 252 V HA -0.226 3.882 4.120 -0.019 0.000 0.245 252 V C 2.193 178.186 176.094 -0.168 0.000 1.043 252 V CA 2.288 64.510 62.300 -0.130 0.000 1.014 252 V CB -0.847 30.943 31.823 -0.055 0.000 0.645 252 V HN 0.463 nan 8.190 nan 0.000 0.447 253 D N 0.784 121.085 120.400 -0.165 0.000 2.123 253 D HA -0.131 4.497 4.640 -0.019 0.000 0.196 253 D C 1.975 178.146 176.300 -0.215 0.000 0.992 253 D CA 1.730 55.639 54.000 -0.152 0.000 0.833 253 D CB -0.354 40.377 40.800 -0.115 0.000 0.954 253 D HN 0.458 nan 8.370 nan 0.000 0.455 254 A N -0.518 122.064 122.820 -0.396 0.000 2.235 254 A HA 0.374 4.682 4.320 -0.019 0.000 0.208 254 A C 1.770 179.112 177.584 -0.404 0.000 1.172 254 A CA 1.149 52.884 52.037 -0.503 0.000 0.786 254 A CB -0.447 18.007 19.000 -0.910 0.000 0.804 254 A HN 0.280 nan 8.150 nan 0.000 0.479 255 G N -1.774 106.862 108.800 -0.273 0.000 2.162 255 G HA2 -0.306 3.642 3.960 -0.019 0.000 0.260 255 G HA3 -0.306 3.642 3.960 -0.019 0.000 0.260 255 G C 0.550 175.488 174.900 0.063 0.000 0.976 255 G CA 0.491 45.547 45.100 -0.074 0.000 0.655 255 G HN 0.369 nan 8.290 nan 0.000 0.533 256 F N 0.354 120.238 119.950 -0.109 0.000 2.216 256 F HA 0.260 4.776 4.527 -0.019 0.000 0.300 256 F C 1.650 177.212 175.800 -0.397 0.000 1.085 256 F CA 0.959 58.831 58.000 -0.213 0.000 1.326 256 F CB -0.720 38.132 39.000 -0.247 0.000 1.027 256 F HN 0.579 nan 8.300 nan 0.000 0.497 257 V N -4.463 115.342 119.914 -0.181 0.000 3.147 257 V HA 0.476 4.584 4.120 -0.019 0.000 0.299 257 V C -2.845 173.189 176.094 -0.099 0.000 1.302 257 V CA -2.366 59.796 62.300 -0.230 0.000 1.015 257 V CB 1.600 33.145 31.823 -0.463 0.000 1.086 257 V HN -0.287 nan 8.190 nan 0.000 0.437 258 P HA 0.234 nan 4.420 nan 0.000 0.271 258 P C 0.485 177.779 177.300 -0.010 0.000 1.218 258 P CA 0.096 63.185 63.100 -0.018 0.000 0.780 258 P CB 0.773 32.474 31.700 0.003 0.000 0.901 259 N N 2.257 120.952 118.700 -0.008 0.000 2.132 259 N HA -0.261 4.467 4.740 -0.019 0.000 0.191 259 N C 0.995 176.517 175.510 0.020 0.000 1.015 259 N CA 2.202 55.253 53.050 0.001 0.000 0.864 259 N CB -0.627 37.858 38.487 -0.002 0.000 1.006 259 N HN 0.548 nan 8.380 nan 0.000 0.430 260 D N -1.385 119.030 120.400 0.025 0.000 2.378 260 D HA -0.123 4.506 4.640 -0.019 0.000 0.222 260 D C 1.377 177.709 176.300 0.053 0.000 0.980 260 D CA 0.807 54.830 54.000 0.037 0.000 0.907 260 D CB -0.183 40.639 40.800 0.037 0.000 0.899 260 D HN 0.392 nan 8.370 nan 0.000 0.527 261 M N -0.168 119.468 119.600 0.060 0.000 2.428 261 M HA 0.056 4.524 4.480 -0.019 0.000 0.239 261 M C 0.581 176.943 176.300 0.102 0.000 1.121 261 M CA -0.256 55.098 55.300 0.090 0.000 1.019 261 M CB 0.338 33.007 32.600 0.115 0.000 1.485 261 M HN 0.037 nan 8.290 nan 0.000 0.484 262 Q N 1.759 121.606 119.800 0.077 0.000 2.289 262 Q HA 0.166 4.495 4.340 -0.019 0.000 0.273 262 Q C -1.129 174.914 176.000 0.072 0.000 1.029 262 Q CA 0.121 55.975 55.803 0.086 0.000 0.896 262 Q CB 0.852 29.625 28.738 0.057 0.000 1.182 262 Q HN 0.073 nan 8.270 nan 0.000 0.385 263 V N 4.465 124.425 119.914 0.077 0.000 2.435 263 V HA 0.848 4.956 4.120 -0.019 0.000 0.290 263 V C 0.590 176.572 176.094 -0.187 0.000 1.030 263 V CA 0.540 62.817 62.300 -0.039 0.000 0.881 263 V CB 0.902 32.719 31.823 -0.009 0.000 0.983 263 V HN 1.047 nan 8.190 nan 0.000 0.445 264 G N 3.375 112.081 108.800 -0.156 0.000 2.350 264 G HA2 0.023 3.971 3.960 -0.019 0.000 0.282 264 G HA3 0.023 3.971 3.960 -0.019 0.000 0.282 264 G C 0.159 175.019 174.900 -0.067 0.000 1.314 264 G CA 0.151 45.160 45.100 -0.152 0.000 0.915 264 G HN 0.534 nan 8.290 nan 0.000 0.499 265 Q N -0.922 118.852 119.800 -0.042 0.000 2.112 265 Q HA -0.161 4.168 4.340 -0.019 0.000 0.206 265 Q C 2.398 178.389 176.000 -0.016 0.000 0.987 265 Q CA 3.203 58.992 55.803 -0.023 0.000 0.858 265 Q CB -0.228 28.504 28.738 -0.011 0.000 0.905 265 Q HN 0.898 nan 8.270 nan 0.000 0.420 266 T N -3.840 110.709 114.554 -0.009 0.000 3.060 266 T HA 0.303 4.642 4.350 -0.019 0.000 0.249 266 T C 0.781 175.482 174.700 0.001 0.000 1.079 266 T CA 0.193 62.291 62.100 -0.004 0.000 1.013 266 T CB 0.757 69.626 68.868 0.001 0.000 0.975 266 T HN 0.295 nan 8.240 nan 0.000 0.518 267 G N 0.967 109.767 108.800 -0.001 0.000 3.134 267 G HA2 0.551 4.499 3.960 -0.019 0.000 0.158 267 G HA3 0.551 4.499 3.960 -0.019 0.000 0.158 267 G C -0.933 173.971 174.900 0.007 0.000 1.334 267 G CA -0.998 44.107 45.100 0.008 0.000 1.001 267 G HN 0.377 nan 8.290 nan 0.000 0.600 268 K N 0.204 120.613 120.400 0.014 0.000 2.174 268 K HA 0.390 4.698 4.320 -0.019 0.000 0.275 268 K C -0.488 176.111 176.600 -0.001 0.000 1.015 268 K CA -0.374 55.925 56.287 0.020 0.000 0.933 268 K CB 1.582 34.107 32.500 0.043 0.000 1.025 268 K HN 0.100 nan 8.250 nan 0.000 0.463 269 I N 3.751 124.323 120.570 0.004 0.000 2.342 269 I HA 0.184 4.342 4.170 -0.019 0.000 0.291 269 I C 0.089 176.213 176.117 0.013 0.000 1.010 269 I CA -0.603 60.690 61.300 -0.012 0.000 1.308 269 I CB 0.747 38.745 38.000 -0.004 0.000 1.400 269 I HN 0.334 nan 8.210 nan 0.000 0.488 270 V N 2.560 122.476 119.914 0.004 0.000 2.789 270 V HA 0.943 5.052 4.120 -0.019 0.000 0.311 270 V C -0.048 176.058 176.094 0.020 0.000 1.073 270 V CA -0.798 61.531 62.300 0.047 0.000 0.921 270 V CB 1.777 33.676 31.823 0.127 0.000 1.009 270 V HN 0.817 nan 8.190 nan 0.000 0.426 271 A N 4.093 126.939 122.820 0.043 0.000 3.253 271 A HA 0.727 5.035 4.320 -0.019 0.000 0.290 271 A C -2.081 175.541 177.584 0.064 0.000 0.950 271 A CA -1.249 50.806 52.037 0.031 0.000 0.986 271 A CB -0.186 18.819 19.000 0.009 0.000 1.104 271 A HN 0.775 nan 8.150 nan 0.000 0.481 272 P HA 0.160 nan 4.420 nan 0.000 0.272 272 P C 0.358 177.716 177.300 0.096 0.000 1.240 272 P CA 0.091 63.258 63.100 0.111 0.000 0.791 272 P CB 0.995 32.786 31.700 0.152 0.000 0.978 273 E N -0.408 119.839 120.200 0.078 0.000 2.118 273 E HA -0.077 4.262 4.350 -0.019 0.000 0.195 273 E C 0.445 177.097 176.600 0.087 0.000 0.992 273 E CA 1.271 57.713 56.400 0.070 0.000 0.804 273 E CB -0.392 29.342 29.700 0.056 0.000 0.741 273 E HN 0.242 nan 8.360 nan 0.000 0.458 274 L N -0.309 120.971 121.223 0.096 0.000 2.438 274 L HA 0.398 4.727 4.340 -0.019 0.000 0.270 274 L C -1.875 175.077 176.870 0.137 0.000 0.972 274 L CA -1.015 53.888 54.840 0.105 0.000 0.831 274 L CB 1.498 43.591 42.059 0.056 0.000 1.273 274 L HN -0.057 nan 8.230 nan 0.000 0.405 275 Y N 5.684 126.005 120.300 0.036 0.000 2.331 275 Y HA 0.697 5.235 4.550 -0.019 0.000 0.334 275 Y C -0.938 174.976 175.900 0.024 0.000 0.960 275 Y CA -0.737 57.383 58.100 0.032 0.000 1.130 275 Y CB 1.351 39.834 38.460 0.038 0.000 1.164 275 Y HN 0.525 nan 8.280 nan 0.000 0.458 276 I N 6.210 126.623 120.570 -0.261 0.000 2.354 276 I HA 0.520 4.679 4.170 -0.019 0.000 0.286 276 I C -0.438 175.535 176.117 -0.240 0.000 1.007 276 I CA -0.899 60.311 61.300 -0.150 0.000 1.167 276 I CB 1.477 39.390 38.000 -0.144 0.000 1.320 276 I HN 0.749 nan 8.210 nan 0.000 0.458 277 A N 7.210 130.002 122.820 -0.047 0.000 2.280 277 A HA 0.640 4.949 4.320 -0.019 0.000 0.320 277 A C -0.409 177.100 177.584 -0.125 0.000 1.366 277 A CA -0.411 51.614 52.037 -0.020 0.000 0.938 277 A CB 0.441 19.519 19.000 0.131 0.000 1.157 277 A HN 0.475 nan 8.150 nan 0.000 0.536 278 V N 2.304 122.115 119.914 -0.173 0.000 2.347 278 V HA 0.579 4.688 4.120 -0.019 0.000 0.280 278 V C 1.206 177.181 176.094 -0.198 0.000 1.021 278 V CA 0.451 62.626 62.300 -0.209 0.000 0.847 278 V CB 0.795 32.452 31.823 -0.277 0.000 0.990 278 V HN 1.680 nan 8.190 nan 0.000 0.444 279 G N 5.215 113.910 108.800 -0.174 0.000 2.356 279 G HA2 -0.251 3.698 3.960 -0.019 0.000 0.296 279 G HA3 -0.251 3.698 3.960 -0.019 0.000 0.296 279 G C -0.260 174.581 174.900 -0.099 0.000 1.022 279 G CA 0.431 45.455 45.100 -0.126 0.000 0.961 279 G HN 0.637 nan 8.290 nan 0.000 0.510 280 I N 0.467 120.951 120.570 -0.144 0.000 2.418 280 I HA 0.253 4.411 4.170 -0.019 0.000 0.287 280 I C 1.567 177.580 176.117 -0.173 0.000 1.008 280 I CA -0.206 60.986 61.300 -0.180 0.000 1.104 280 I CB 1.813 39.631 38.000 -0.302 0.000 1.264 280 I HN 0.203 nan 8.210 nan 0.000 0.438 281 S N 3.735 119.363 115.700 -0.120 0.000 2.399 281 S HA -0.020 4.438 4.470 -0.019 0.000 0.231 281 S C 1.357 175.903 174.600 -0.089 0.000 1.022 281 S CA 0.693 58.844 58.200 -0.083 0.000 0.983 281 S CB -0.124 63.057 63.200 -0.031 0.000 0.803 281 S HN 1.229 nan 8.310 nan 0.000 0.480 282 G N 1.059 109.801 108.800 -0.097 0.000 2.356 282 G HA2 0.152 4.101 3.960 -0.019 0.000 0.233 282 G HA3 0.152 4.101 3.960 -0.019 0.000 0.233 282 G C 0.065 174.972 174.900 0.012 0.000 1.105 282 G CA -0.172 44.904 45.100 -0.040 0.000 0.861 282 G HN 1.155 nan 8.290 nan 0.000 0.493 283 A N -0.336 122.501 122.820 0.028 0.000 2.425 283 A HA 0.698 5.006 4.320 -0.019 0.000 0.242 283 A C 1.744 179.367 177.584 0.064 0.000 1.077 283 A CA 0.382 52.446 52.037 0.045 0.000 0.781 283 A CB 0.229 19.256 19.000 0.046 0.000 1.020 283 A HN 0.911 nan 8.150 nan 0.000 0.494 284 I N 0.114 120.712 120.570 0.046 0.000 2.181 284 I HA -0.378 3.780 4.170 -0.019 0.000 0.247 284 I C 2.432 178.576 176.117 0.044 0.000 1.081 284 I CA 2.123 63.448 61.300 0.041 0.000 1.340 284 I CB -0.127 37.896 38.000 0.039 0.000 1.036 284 I HN 0.789 nan 8.210 nan 0.000 0.417 285 Q N -1.176 118.657 119.800 0.054 0.000 2.230 285 Q HA -0.214 4.114 4.340 -0.019 0.000 0.202 285 Q C 1.991 178.019 176.000 0.047 0.000 0.963 285 Q CA 1.322 57.151 55.803 0.044 0.000 0.866 285 Q CB -0.336 28.430 28.738 0.046 0.000 0.931 285 Q HN 0.579 nan 8.270 nan 0.000 0.452 286 H N -0.176 118.894 119.070 -0.000 0.000 2.372 286 H HA 0.066 4.610 4.556 -0.019 0.000 0.301 286 H C 1.475 176.779 175.328 -0.041 0.000 1.065 286 H CA 1.102 57.148 56.048 -0.004 0.000 1.364 286 H CB 0.104 29.873 29.762 0.012 0.000 1.406 286 H HN 0.132 nan 8.280 nan 0.000 0.521 287 L N -0.107 121.148 121.223 0.052 0.000 2.131 287 L HA -0.150 4.178 4.340 -0.019 0.000 0.210 287 L C 2.786 179.606 176.870 -0.085 0.000 1.092 287 L CA 0.808 55.631 54.840 -0.027 0.000 0.759 287 L CB -0.780 41.279 42.059 0.001 0.000 0.903 287 L HN 0.403 nan 8.230 nan 0.000 0.435 288 A N 0.648 123.432 122.820 -0.060 0.000 1.958 288 A HA -0.199 4.109 4.320 -0.019 0.000 0.221 288 A C 2.231 179.755 177.584 -0.099 0.000 1.178 288 A CA 2.078 54.079 52.037 -0.059 0.000 0.642 288 A CB -0.991 17.989 19.000 -0.034 0.000 0.816 288 A HN 0.487 nan 8.150 nan 0.000 0.453 289 G N -1.840 106.857 108.800 -0.172 0.000 3.126 289 G HA2 0.336 4.284 3.960 -0.019 0.000 0.224 289 G HA3 0.336 4.284 3.960 -0.019 0.000 0.224 289 G C 0.770 175.528 174.900 -0.235 0.000 1.142 289 G CA 0.804 45.794 45.100 -0.184 0.000 0.759 289 G HN 0.696 nan 8.290 nan 0.000 0.550 290 M N -1.287 118.124 119.600 -0.314 0.000 2.215 290 M HA 0.320 4.789 4.480 -0.019 0.000 0.391 290 M C 1.170 177.274 176.300 -0.328 0.000 0.914 290 M CA -0.135 54.897 55.300 -0.447 0.000 1.035 290 M CB 0.215 32.173 32.600 -1.070 0.000 1.944 290 M HN 0.003 nan 8.290 nan 0.000 0.656 291 K N -0.424 119.858 120.400 -0.197 0.000 2.486 291 K HA 0.105 4.413 4.320 -0.019 0.000 0.194 291 K C -0.039 176.509 176.600 -0.087 0.000 1.033 291 K CA 0.985 57.196 56.287 -0.128 0.000 1.004 291 K CB -0.137 32.313 32.500 -0.084 0.000 0.798 291 K HN 0.288 nan 8.250 nan 0.000 0.495 292 D N 1.367 121.717 120.400 -0.083 0.000 2.363 292 D HA 0.063 4.691 4.640 -0.019 0.000 0.214 292 D C -0.407 175.871 176.300 -0.036 0.000 1.093 292 D CA 0.066 54.035 54.000 -0.052 0.000 0.837 292 D CB 0.565 41.339 40.800 -0.045 0.000 0.948 292 D HN 0.080 nan 8.370 nan 0.000 0.507 293 S N 0.903 116.573 115.700 -0.050 0.000 2.558 293 S HA 0.007 4.465 4.470 -0.019 0.000 0.288 293 S C 1.513 176.127 174.600 0.024 0.000 1.318 293 S CA -0.042 58.160 58.200 0.004 0.000 1.056 293 S CB 1.714 64.924 63.200 0.017 0.000 0.853 293 S HN 0.126 nan 8.310 nan 0.000 0.505 294 K N 1.374 121.802 120.400 0.047 0.000 2.026 294 K HA -0.051 4.257 4.320 -0.019 0.000 0.208 294 K C 0.324 176.965 176.600 0.068 0.000 1.048 294 K CA 1.021 57.337 56.287 0.048 0.000 0.929 294 K CB -0.018 32.512 32.500 0.050 0.000 0.713 294 K HN 0.475 nan 8.250 nan 0.000 0.439 295 T N 1.001 115.615 114.554 0.101 0.000 2.840 295 T HA 0.464 4.802 4.350 -0.019 0.000 0.287 295 T C -0.532 174.264 174.700 0.160 0.000 0.991 295 T CA -0.575 61.611 62.100 0.143 0.000 0.964 295 T CB 1.404 70.381 68.868 0.183 0.000 0.954 295 T HN -0.027 nan 8.240 nan 0.000 0.438 296 I N 3.129 123.786 120.570 0.145 0.000 2.378 296 I HA 0.526 4.684 4.170 -0.019 0.000 0.291 296 I C -0.474 175.748 176.117 0.175 0.000 0.992 296 I CA -0.990 60.404 61.300 0.157 0.000 1.154 296 I CB 1.736 39.784 38.000 0.081 0.000 1.315 296 I HN 0.239 nan 8.210 nan 0.000 0.448 297 V N 5.438 125.459 119.914 0.179 0.000 2.495 297 V HA 0.724 4.833 4.120 -0.019 0.000 0.298 297 V C 0.053 176.190 176.094 0.073 0.000 1.031 297 V CA -0.523 61.869 62.300 0.154 0.000 0.871 297 V CB 1.733 33.629 31.823 0.121 0.000 0.988 297 V HN 0.822 nan 8.190 nan 0.000 0.432 298 A N 6.031 128.872 122.820 0.034 0.000 2.331 298 A HA 0.895 5.203 4.320 -0.019 0.000 0.320 298 A C -0.811 176.749 177.584 -0.040 0.000 1.138 298 A CA -0.506 51.451 52.037 -0.134 0.000 0.790 298 A CB 0.771 19.454 19.000 -0.527 0.000 1.206 298 A HN 0.766 nan 8.150 nan 0.000 0.470 299 I N 3.234 123.751 120.570 -0.088 0.000 2.382 299 I HA 0.407 4.565 4.170 -0.019 0.000 0.285 299 I C -0.424 175.658 176.117 -0.058 0.000 1.007 299 I CA -0.391 60.894 61.300 -0.025 0.000 1.142 299 I CB 1.237 39.197 38.000 -0.066 0.000 1.289 299 I HN 0.647 nan 8.210 nan 0.000 0.453 300 N N 5.407 124.154 118.700 0.078 0.000 2.516 300 N HA 0.119 4.847 4.740 -0.019 0.000 0.268 300 N C -0.059 175.590 175.510 0.232 0.000 1.096 300 N CA -0.537 52.563 53.050 0.084 0.000 0.954 300 N CB 2.301 40.737 38.487 -0.085 0.000 1.676 300 N HN 0.678 nan 8.380 nan 0.000 0.490 301 K N 0.370 120.851 120.400 0.135 0.000 2.418 301 K HA 0.068 4.377 4.320 -0.019 0.000 0.195 301 K C -0.171 176.505 176.600 0.128 0.000 1.035 301 K CA 0.493 56.849 56.287 0.116 0.000 1.003 301 K CB 0.316 32.862 32.500 0.077 0.000 0.793 301 K HN 0.209 nan 8.250 nan 0.000 0.494 302 D N 2.172 122.686 120.400 0.189 0.000 2.412 302 D HA 0.152 4.780 4.640 -0.019 0.000 0.224 302 D C -1.738 174.704 176.300 0.238 0.000 1.093 302 D CA -2.849 51.250 54.000 0.165 0.000 0.850 302 D CB 1.773 42.654 40.800 0.134 0.000 1.046 302 D HN -0.066 nan 8.370 nan 0.000 0.507 303 P HA -0.070 nan 4.420 nan 0.000 0.230 303 P C 0.422 177.732 177.300 0.018 0.000 1.158 303 P CA 0.608 63.632 63.100 -0.126 0.000 0.769 303 P CB 0.557 32.158 31.700 -0.164 0.000 0.807 304 E N -0.293 119.966 120.200 0.097 0.000 2.479 304 E HA 0.181 4.520 4.350 -0.019 0.000 0.193 304 E C 0.854 177.547 176.600 0.155 0.000 1.049 304 E CA -0.293 56.168 56.400 0.102 0.000 0.870 304 E CB -0.270 29.465 29.700 0.059 0.000 0.944 304 E HN 0.161 nan 8.360 nan 0.000 0.492 305 A N 2.652 125.624 122.820 0.254 0.000 2.524 305 A HA 0.155 4.464 4.320 -0.019 0.000 0.250 305 A C -1.394 176.270 177.584 0.133 0.000 1.078 305 A CA -0.853 51.281 52.037 0.161 0.000 0.761 305 A CB 0.235 19.291 19.000 0.092 0.000 1.012 305 A HN -0.110 nan 8.150 nan 0.000 0.500 306 P HA -0.194 nan 4.420 nan 0.000 0.218 306 P C 1.372 178.680 177.300 0.014 0.000 1.146 306 P CA 0.837 63.963 63.100 0.044 0.000 0.813 306 P CB 0.021 31.735 31.700 0.024 0.000 0.778 307 I N -1.729 118.798 120.570 -0.071 0.000 2.399 307 I HA -0.243 3.915 4.170 -0.019 0.000 0.254 307 I C 1.562 177.602 176.117 -0.127 0.000 1.146 307 I CA 1.568 62.779 61.300 -0.147 0.000 1.412 307 I CB -0.600 37.237 38.000 -0.271 0.000 1.076 307 I HN -0.183 nan 8.210 nan 0.000 0.432 308 F N -0.016 119.938 119.950 0.007 0.000 2.661 308 F HA -0.045 4.471 4.527 -0.019 0.000 0.298 308 F C 2.174 177.969 175.800 -0.008 0.000 1.137 308 F CA 0.646 58.646 58.000 0.001 0.000 1.454 308 F CB -0.452 38.548 39.000 -0.000 0.000 1.103 308 F HN 0.158 nan 8.300 nan 0.000 0.577 309 Q N -0.219 119.668 119.800 0.145 0.000 2.425 309 Q HA 0.061 4.390 4.340 -0.019 0.000 0.204 309 Q C 1.922 177.945 176.000 0.039 0.000 0.933 309 Q CA 0.779 56.629 55.803 0.078 0.000 0.939 309 Q CB -0.000 28.772 28.738 0.057 0.000 1.044 309 Q HN 0.459 nan 8.270 nan 0.000 0.513 310 V N -4.451 115.480 119.914 0.028 0.000 3.432 310 V HA 0.540 4.648 4.120 -0.019 0.000 0.298 310 V C 0.748 176.843 176.094 0.003 0.000 1.464 310 V CA -0.085 62.217 62.300 0.003 0.000 1.046 310 V CB 0.063 31.878 31.823 -0.014 0.000 0.887 310 V HN -0.002 nan 8.190 nan 0.000 0.441 311 A N 1.094 123.930 122.820 0.027 0.000 2.409 311 A HA 0.369 4.678 4.320 -0.019 0.000 0.262 311 A C 0.992 178.564 177.584 -0.020 0.000 1.113 311 A CA 0.251 52.309 52.037 0.035 0.000 0.790 311 A CB 0.068 19.116 19.000 0.080 0.000 1.046 311 A HN 0.417 nan 8.150 nan 0.000 0.496 312 D N 0.423 120.777 120.400 -0.077 0.000 2.144 312 D HA -0.044 4.585 4.640 -0.019 0.000 0.200 312 D C -0.550 175.351 176.300 -0.665 0.000 0.978 312 D CA 1.918 55.705 54.000 -0.355 0.000 0.833 312 D CB 0.043 40.650 40.800 -0.321 0.000 0.961 312 D HN 0.658 nan 8.370 nan 0.000 0.470 313 Y N -0.691 119.654 120.300 0.075 0.000 2.406 313 Y HA 0.545 5.083 4.550 -0.019 0.000 0.340 313 Y C 0.544 176.521 175.900 0.127 0.000 0.975 313 Y CA -0.974 57.174 58.100 0.081 0.000 1.056 313 Y CB 2.641 41.134 38.460 0.054 0.000 1.210 313 Y HN -0.236 nan 8.280 nan 0.000 0.448 314 G N 2.714 111.692 108.800 0.297 0.000 2.638 314 G HA2 0.663 4.612 3.960 -0.019 0.000 0.302 314 G HA3 0.663 4.612 3.960 -0.019 0.000 0.302 314 G C -2.039 173.033 174.900 0.287 0.000 1.365 314 G CA -0.736 44.605 45.100 0.402 0.000 0.987 314 G HN 0.661 nan 8.290 nan 0.000 0.495 315 I N 2.121 122.875 120.570 0.308 0.000 2.447 315 I HA 0.445 4.603 4.170 -0.019 0.000 0.287 315 I C -0.776 175.466 176.117 0.208 0.000 1.023 315 I CA -0.972 60.428 61.300 0.167 0.000 1.083 315 I CB 1.896 39.956 38.000 0.099 0.000 1.245 315 I HN 0.188 nan 8.210 nan 0.000 0.434 316 V N 8.288 128.236 119.914 0.057 0.000 2.338 316 V HA 0.719 4.827 4.120 -0.019 0.000 0.255 316 V C 0.408 176.532 176.094 0.049 0.000 1.082 316 V CA 0.182 62.508 62.300 0.043 0.000 0.951 316 V CB -0.217 31.514 31.823 -0.153 0.000 1.102 316 V HN 0.815 nan 8.190 nan 0.000 0.489 317 A N 3.684 126.552 122.820 0.081 0.000 2.564 317 A HA 0.588 4.896 4.320 -0.019 0.000 0.291 317 A C -1.234 176.377 177.584 0.045 0.000 1.102 317 A CA -0.693 51.373 52.037 0.049 0.000 0.660 317 A CB 1.142 20.162 19.000 0.035 0.000 1.283 317 A HN 0.479 nan 8.150 nan 0.000 0.430 318 D N 0.743 121.167 120.400 0.040 0.000 2.339 318 D HA 0.292 4.920 4.640 -0.019 0.000 0.256 318 D C 1.523 177.814 176.300 -0.014 0.000 1.214 318 D CA -0.173 53.855 54.000 0.047 0.000 0.877 318 D CB 0.889 41.747 40.800 0.096 0.000 1.111 318 D HN 0.643 nan 8.370 nan 0.000 0.478 319 L N 2.643 123.792 121.223 -0.125 0.000 2.187 319 L HA -0.068 4.261 4.340 -0.019 0.000 0.213 319 L C 1.682 178.353 176.870 -0.332 0.000 1.100 319 L CA 1.423 56.097 54.840 -0.276 0.000 0.765 319 L CB -0.921 40.879 42.059 -0.433 0.000 0.904 319 L HN 0.200 nan 8.230 nan 0.000 0.437 320 F N 0.182 120.105 119.950 -0.046 0.000 2.365 320 F HA -0.007 4.508 4.527 -0.019 0.000 0.300 320 F C 2.543 178.320 175.800 -0.038 0.000 1.090 320 F CA 1.277 59.248 58.000 -0.048 0.000 1.408 320 F CB -0.451 38.524 39.000 -0.042 0.000 1.060 320 F HN 0.167 nan 8.300 nan 0.000 0.534 321 K N 0.502 120.959 120.400 0.095 0.000 2.121 321 K HA 0.001 4.309 4.320 -0.019 0.000 0.203 321 K C 2.114 178.716 176.600 0.004 0.000 1.041 321 K CA 0.996 57.312 56.287 0.049 0.000 0.969 321 K CB -0.447 32.080 32.500 0.044 0.000 0.799 321 K HN 0.096 nan 8.250 nan 0.000 0.456 322 V N 1.631 121.532 119.914 -0.022 0.000 2.261 322 V HA -0.223 3.885 4.120 -0.019 0.000 0.246 322 V C 2.616 178.674 176.094 -0.059 0.000 1.047 322 V CA 1.584 63.862 62.300 -0.037 0.000 1.015 322 V CB -0.357 31.442 31.823 -0.039 0.000 0.642 322 V HN 0.053 nan 8.190 nan 0.000 0.446 323 V N 0.247 120.103 119.914 -0.097 0.000 2.237 323 V HA -0.162 3.947 4.120 -0.019 0.000 0.245 323 V C 0.222 176.270 176.094 -0.077 0.000 1.046 323 V CA 2.614 64.844 62.300 -0.116 0.000 1.007 323 V CB -1.995 29.712 31.823 -0.192 0.000 0.638 323 V HN 0.494 nan 8.190 nan 0.000 0.445 324 P HA -0.195 nan 4.420 nan 0.000 0.216 324 P C 1.653 178.939 177.300 -0.023 0.000 1.154 324 P CA 1.618 64.704 63.100 -0.023 0.000 0.865 324 P CB -0.012 31.692 31.700 0.006 0.000 0.789 325 E N -1.210 118.977 120.200 -0.022 0.000 2.058 325 E HA -0.214 4.124 4.350 -0.019 0.000 0.194 325 E C 2.014 178.596 176.600 -0.030 0.000 0.997 325 E CA 1.212 57.600 56.400 -0.020 0.000 0.801 325 E CB -0.493 29.197 29.700 -0.017 0.000 0.746 325 E HN 0.190 nan 8.360 nan 0.000 0.450 326 M N 0.384 119.960 119.600 -0.041 0.000 2.080 326 M HA -0.188 4.281 4.480 -0.019 0.000 0.260 326 M C 2.166 178.436 176.300 -0.050 0.000 1.068 326 M CA 1.647 56.917 55.300 -0.049 0.000 1.109 326 M CB -0.102 32.461 32.600 -0.062 0.000 1.342 326 M HN 0.027 nan 8.290 nan 0.000 0.405 327 T N 0.551 115.075 114.554 -0.051 0.000 2.684 327 T HA -0.156 4.182 4.350 -0.019 0.000 0.267 327 T C 1.636 176.315 174.700 -0.035 0.000 1.036 327 T CA 1.593 63.664 62.100 -0.047 0.000 1.148 327 T CB -0.341 68.502 68.868 -0.042 0.000 0.863 327 T HN 0.426 nan 8.240 nan 0.000 0.436 328 E N 0.747 120.931 120.200 -0.027 0.000 2.106 328 E HA 0.012 4.351 4.350 -0.019 0.000 0.192 328 E C 2.266 178.853 176.600 -0.022 0.000 0.984 328 E CA 0.662 57.050 56.400 -0.020 0.000 0.806 328 E CB -0.402 29.290 29.700 -0.014 0.000 0.750 328 E HN 0.526 nan 8.360 nan 0.000 0.458 329 I N 0.493 121.047 120.570 -0.027 0.000 2.226 329 I HA -0.256 3.902 4.170 -0.019 0.000 0.245 329 I C 2.011 178.109 176.117 -0.031 0.000 1.100 329 I CA 0.598 61.881 61.300 -0.027 0.000 1.374 329 I CB -0.129 37.853 38.000 -0.030 0.000 1.057 329 I HN 0.083 nan 8.210 nan 0.000 0.413 330 L N 0.682 121.881 121.223 -0.040 0.000 2.275 330 L HA -0.129 4.199 4.340 -0.019 0.000 0.215 330 L C 2.182 179.027 176.870 -0.042 0.000 1.119 330 L CA 1.568 56.380 54.840 -0.048 0.000 0.790 330 L CB -0.955 41.065 42.059 -0.065 0.000 0.919 330 L HN 0.185 nan 8.230 nan 0.000 0.443 331 K N -0.603 119.777 120.400 -0.033 0.000 2.442 331 K HA -0.087 4.222 4.320 -0.019 0.000 0.198 331 K C 0.537 177.128 176.600 -0.015 0.000 1.044 331 K CA 0.640 56.914 56.287 -0.023 0.000 0.948 331 K CB 0.203 32.693 32.500 -0.016 0.000 0.762 331 K HN 0.260 nan 8.250 nan 0.000 0.472 332 K N -0.084 120.306 120.400 -0.017 0.000 2.208 332 K HA 0.629 4.938 4.320 -0.019 0.000 0.240 332 K C 0.067 176.659 176.600 -0.013 0.000 1.088 332 K CA -0.462 55.818 56.287 -0.012 0.000 0.902 332 K CB 1.396 33.889 32.500 -0.011 0.000 1.355 332 K HN -0.125 nan 8.250 nan 0.000 0.526 333 K N 0.000 120.394 120.400 -0.010 0.000 2.780 333 K HA 0.000 4.309 4.320 -0.019 0.000 0.191 333 K CA 0.000 56.281 56.287 -0.010 0.000 0.838 333 K CB 0.000 32.495 32.500 -0.009 0.000 1.064 333 K HN 0.000 nan 8.250 nan 0.000 0.543