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 1e32_1_A DATA FIRST_RESID 21 DATA SEQUENCE NRPNRLIVDE AINEDNSVVS LSQPKMDELQ LFRGDTVLLK GKKRREAVCI DATA SEQUENCE VLSDDTCSDE KIRMNRVVRN NLRVRLGDVI SIQPCPDVKY GKRIHVLPID DATA SEQUENCE DTVEGITGNL FEVYLKPYFL EAYRPIRKGD IFLVRGGMRA VEFKVVETDP DATA SEQUENCE SPYCIVAPDT VIHCEGEPIK REDEEESLNE VGYDDVGGCR KQLAQIKEMV DATA SEQUENCE ELPLRHPALF KAIGVKPPRG ILLYGPPGTG KTLIARAVAN ETGAFFFLIN DATA SEQUENCE GPEIMSKLAG ESESNLRKAF EEAEKNAPAI IFIDELDAIA PKREKTHGEV DATA SEQUENCE ERRIVSQLLT LMDGLKQRAH VIVMAATNRP NSIDPALRRF GRFDREVDIG DATA SEQUENCE IPDATGRLEI LQIHTKNMKL ADDVDLEQVA NETHGHVGAD LAALCSEAAL DATA SEQUENCE QAIRKKMDLI DLEDETIDAE VMNSLAVTMD DFRWALSQ 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 21 N HA 0.000 nan 4.740 nan 0.000 0.220 21 N C 0.000 175.510 175.510 0.000 0.000 1.280 21 N CA 0.000 53.049 53.050 -0.001 0.000 0.885 21 N CB 0.000 38.485 38.487 -0.003 0.000 1.341 22 R N 0.510 121.010 120.500 0.000 0.000 2.208 22 R HA -0.052 4.286 4.340 -0.004 0.000 0.356 22 R C -2.101 174.200 176.300 0.000 0.000 1.020 22 R CA -0.156 55.945 56.100 0.001 0.000 0.600 22 R CB -0.557 29.745 30.300 0.004 0.000 1.967 22 R HN 0.149 nan 8.270 nan 0.000 0.450 23 P HA -0.233 nan 4.420 nan 0.000 0.220 23 P C 0.613 177.911 177.300 -0.004 0.000 1.142 23 P CA 1.548 64.645 63.100 -0.005 0.000 0.801 23 P CB 0.053 31.749 31.700 -0.007 0.000 0.764 24 N N -1.289 117.411 118.700 -0.001 0.000 2.270 24 N HA 0.007 4.744 4.740 -0.004 0.000 0.198 24 N C 0.618 176.130 175.510 0.004 0.000 1.117 24 N CA -0.035 53.015 53.050 -0.000 0.000 0.845 24 N CB -0.698 37.790 38.487 0.002 0.000 0.980 24 N HN 0.017 nan 8.380 nan 0.000 0.486 25 R N 1.054 121.557 120.500 0.004 0.000 2.229 25 R HA 0.681 5.019 4.340 -0.004 0.000 0.332 25 R C -0.569 175.736 176.300 0.008 0.000 0.989 25 R CA -0.475 55.630 56.100 0.008 0.000 0.842 25 R CB -0.068 30.238 30.300 0.009 0.000 1.119 25 R HN 0.264 nan 8.270 nan 0.000 0.456 26 L N 2.659 123.889 121.223 0.011 0.000 2.354 26 L HA 0.634 4.971 4.340 -0.004 0.000 0.264 26 L C -0.177 176.704 176.870 0.019 0.000 1.008 26 L CA -1.471 53.376 54.840 0.012 0.000 0.819 26 L CB 2.198 44.263 42.059 0.009 0.000 1.339 26 L HN 0.456 nan 8.230 nan 0.000 0.420 27 I N 2.764 123.346 120.570 0.021 0.000 2.379 27 I HA 0.059 4.227 4.170 -0.004 0.000 0.290 27 I C 0.439 176.574 176.117 0.030 0.000 1.063 27 I CA -0.186 61.131 61.300 0.029 0.000 1.351 27 I CB 1.380 39.399 38.000 0.031 0.000 1.410 27 I HN 0.293 nan 8.210 nan 0.000 0.505 28 V N 7.039 126.973 119.914 0.033 0.000 2.425 28 V HA 0.069 4.186 4.120 -0.004 0.000 0.276 28 V C 0.044 176.162 176.094 0.039 0.000 1.017 28 V CA 0.396 62.715 62.300 0.033 0.000 1.062 28 V CB 0.647 32.488 31.823 0.031 0.000 0.997 28 V HN 0.784 nan 8.190 nan 0.000 0.476 29 D N 4.398 124.820 120.400 0.037 0.000 2.569 29 D HA 0.391 5.028 4.640 -0.004 0.000 0.266 29 D C 0.073 176.401 176.300 0.046 0.000 1.164 29 D CA -0.534 53.491 54.000 0.043 0.000 1.071 29 D CB 1.495 42.315 40.800 0.033 0.000 1.183 29 D HN 0.734 nan 8.370 nan 0.000 0.613 30 E N -0.492 119.740 120.200 0.053 0.000 2.374 30 E HA 0.474 4.821 4.350 -0.004 0.000 0.260 30 E C -0.660 175.963 176.600 0.039 0.000 1.101 30 E CA -0.558 55.876 56.400 0.056 0.000 0.907 30 E CB 1.006 30.748 29.700 0.070 0.000 1.014 30 E HN 0.411 nan 8.360 nan 0.000 0.427 31 A N 2.039 124.881 122.820 0.038 0.000 2.304 31 A HA 0.268 4.586 4.320 -0.004 0.000 0.301 31 A C 0.547 178.147 177.584 0.026 0.000 1.132 31 A CA -0.465 51.590 52.037 0.030 0.000 0.819 31 A CB 0.485 19.503 19.000 0.030 0.000 1.094 31 A HN 0.545 nan 8.150 nan 0.000 0.492 32 I N 0.304 120.887 120.570 0.021 0.000 3.339 32 I HA 0.068 4.235 4.170 -0.004 0.000 0.285 32 I C 0.474 176.601 176.117 0.017 0.000 1.201 32 I CA 0.716 62.026 61.300 0.017 0.000 1.434 32 I CB -0.458 37.550 38.000 0.013 0.000 1.152 32 I HN 0.631 nan 8.210 nan 0.000 0.443 33 N N 2.042 120.753 118.700 0.019 0.000 2.426 33 N HA 0.135 4.872 4.740 -0.004 0.000 0.257 33 N C 0.691 176.217 175.510 0.026 0.000 1.002 33 N CA 0.507 53.569 53.050 0.020 0.000 0.942 33 N CB 1.533 40.031 38.487 0.019 0.000 1.112 33 N HN 0.230 nan 8.380 nan 0.000 0.499 34 E N 2.088 122.305 120.200 0.027 0.000 2.511 34 E HA -0.086 4.261 4.350 -0.004 0.000 0.196 34 E C 0.307 176.935 176.600 0.048 0.000 1.066 34 E CA 0.230 56.651 56.400 0.034 0.000 0.871 34 E CB -0.230 29.489 29.700 0.031 0.000 0.863 34 E HN 0.685 nan 8.360 nan 0.000 0.520 35 D N 0.257 120.683 120.400 0.044 0.000 2.351 35 D HA 0.026 4.664 4.640 -0.004 0.000 0.251 35 D C 0.110 176.449 176.300 0.065 0.000 1.137 35 D CA -0.377 53.655 54.000 0.054 0.000 0.879 35 D CB 0.684 41.500 40.800 0.026 0.000 1.181 35 D HN 0.068 nan 8.370 nan 0.000 0.448 36 N N 1.693 120.456 118.700 0.105 0.000 2.443 36 N HA -0.108 4.629 4.740 -0.004 0.000 0.184 36 N C 1.175 176.736 175.510 0.085 0.000 1.037 36 N CA 0.611 53.734 53.050 0.121 0.000 0.896 36 N CB 0.120 38.737 38.487 0.218 0.000 0.959 36 N HN 0.227 nan 8.380 nan 0.000 0.442 37 S N -0.407 115.320 115.700 0.044 0.000 2.548 37 S HA 0.122 4.589 4.470 -0.004 0.000 0.215 37 S C 0.620 175.232 174.600 0.021 0.000 0.976 37 S CA -0.316 57.898 58.200 0.022 0.000 0.908 37 S CB 0.760 63.949 63.200 -0.019 0.000 0.781 37 S HN 0.099 nan 8.310 nan 0.000 0.519 38 V N 2.442 122.371 119.914 0.024 0.000 2.667 38 V HA 0.784 4.901 4.120 -0.004 0.000 0.308 38 V C -0.983 175.125 176.094 0.023 0.000 1.048 38 V CA -0.639 61.674 62.300 0.020 0.000 0.928 38 V CB 1.897 33.730 31.823 0.017 0.000 1.004 38 V HN 0.141 nan 8.190 nan 0.000 0.444 39 V N 2.789 122.714 119.914 0.019 0.000 2.925 39 V HA 0.820 4.937 4.120 -0.004 0.000 0.311 39 V C -0.424 175.677 176.094 0.012 0.000 1.104 39 V CA -0.424 61.886 62.300 0.017 0.000 0.954 39 V CB 1.802 33.635 31.823 0.016 0.000 1.022 39 V HN 0.827 nan 8.190 nan 0.000 0.427 40 S N 4.224 119.931 115.700 0.011 0.000 2.482 40 S HA 0.872 5.339 4.470 -0.004 0.000 0.303 40 S C -0.460 174.142 174.600 0.003 0.000 1.091 40 S CA -0.637 57.567 58.200 0.007 0.000 1.057 40 S CB 1.324 64.528 63.200 0.008 0.000 1.031 40 S HN 0.735 nan 8.310 nan 0.000 0.485 41 L N 1.268 122.489 121.223 -0.004 0.000 2.183 41 L HA 0.686 5.023 4.340 -0.004 0.000 0.253 41 L C 0.132 176.994 176.870 -0.014 0.000 1.048 41 L CA -1.060 53.774 54.840 -0.010 0.000 0.890 41 L CB 1.666 43.714 42.059 -0.017 0.000 1.476 41 L HN 0.697 nan 8.230 nan 0.000 0.455 42 S N -1.082 114.607 115.700 -0.019 0.000 2.608 42 S HA 0.207 4.674 4.470 -0.004 0.000 0.291 42 S C 0.345 174.924 174.600 -0.034 0.000 1.146 42 S CA -0.523 57.664 58.200 -0.021 0.000 1.043 42 S CB 2.096 65.286 63.200 -0.017 0.000 1.037 42 S HN 0.606 nan 8.310 nan 0.000 0.520 43 Q N 2.128 121.906 119.800 -0.037 0.000 2.077 43 Q HA -0.043 4.295 4.340 -0.004 0.000 0.206 43 Q C -0.848 175.115 176.000 -0.062 0.000 0.989 43 Q CA 2.472 58.242 55.803 -0.054 0.000 0.853 43 Q CB -1.599 27.112 28.738 -0.045 0.000 0.907 43 Q HN 0.697 nan 8.270 nan 0.000 0.418 44 P HA -0.189 nan 4.420 nan 0.000 0.219 44 P C 0.824 178.096 177.300 -0.048 0.000 1.146 44 P CA 1.308 64.382 63.100 -0.044 0.000 0.808 44 P CB 0.056 31.739 31.700 -0.030 0.000 0.779 45 K N -0.175 120.198 120.400 -0.045 0.000 2.076 45 K HA 0.084 4.401 4.320 -0.004 0.000 0.204 45 K C 2.198 178.761 176.600 -0.062 0.000 1.051 45 K CA 0.963 57.224 56.287 -0.043 0.000 0.949 45 K CB -0.715 31.766 32.500 -0.031 0.000 0.726 45 K HN 0.179 nan 8.250 nan 0.000 0.443 46 M N 0.948 120.499 119.600 -0.081 0.000 2.213 46 M HA -0.180 4.297 4.480 -0.004 0.000 0.263 46 M C 1.148 177.346 176.300 -0.169 0.000 1.062 46 M CA 1.405 56.631 55.300 -0.124 0.000 1.105 46 M CB -0.490 32.023 32.600 -0.145 0.000 1.385 46 M HN -0.003 nan 8.290 nan 0.000 0.417 47 D N 0.535 120.848 120.400 -0.145 0.000 2.084 47 D HA -0.166 4.471 4.640 -0.004 0.000 0.199 47 D C 1.730 177.973 176.300 -0.095 0.000 0.981 47 D CA 1.277 55.191 54.000 -0.142 0.000 0.841 47 D CB -0.605 40.134 40.800 -0.101 0.000 0.997 47 D HN 0.462 nan 8.370 nan 0.000 0.454 48 E N -0.094 120.067 120.200 -0.066 0.000 2.233 48 E HA -0.205 4.143 4.350 -0.004 0.000 0.199 48 E C 1.282 177.858 176.600 -0.040 0.000 1.004 48 E CA 0.838 57.212 56.400 -0.044 0.000 0.819 48 E CB 0.084 29.764 29.700 -0.033 0.000 0.738 48 E HN 0.062 nan 8.360 nan 0.000 0.478 49 L N 0.212 121.403 121.223 -0.054 0.000 2.616 49 L HA 0.172 4.510 4.340 -0.004 0.000 0.229 49 L C 0.057 176.897 176.870 -0.049 0.000 1.110 49 L CA 0.609 55.424 54.840 -0.042 0.000 0.884 49 L CB 0.062 42.097 42.059 -0.040 0.000 1.115 49 L HN 0.059 nan 8.230 nan 0.000 0.481 50 Q N 0.130 119.876 119.800 -0.090 0.000 2.459 50 Q HA -0.176 4.162 4.340 -0.004 0.000 0.322 50 Q C -0.946 174.989 176.000 -0.108 0.000 1.427 50 Q CA 0.605 56.343 55.803 -0.108 0.000 0.861 50 Q CB -1.475 27.261 28.738 -0.003 0.000 1.137 50 Q HN 0.298 nan 8.270 nan 0.000 0.394 51 L N 0.261 121.346 121.223 -0.230 0.000 2.354 51 L HA 0.740 5.078 4.340 -0.004 0.000 0.269 51 L C -0.170 176.501 176.870 -0.333 0.000 1.005 51 L CA -0.934 53.828 54.840 -0.131 0.000 0.819 51 L CB 1.191 43.211 42.059 -0.065 0.000 1.311 51 L HN 0.043 nan 8.230 nan 0.000 0.423 52 F N 0.508 120.453 119.950 -0.009 0.000 2.538 52 F HA 0.498 5.023 4.527 -0.004 0.000 0.325 52 F C 1.314 177.109 175.800 -0.009 0.000 1.066 52 F CA -0.787 57.208 58.000 -0.009 0.000 0.946 52 F CB 1.148 40.142 39.000 -0.011 0.000 1.199 52 F HN 0.349 nan 8.300 nan 0.000 0.473 53 R N 1.195 121.809 120.500 0.190 0.000 2.312 53 R HA -0.229 4.108 4.340 -0.004 0.000 0.270 53 R C 1.270 177.615 176.300 0.076 0.000 1.165 53 R CA 1.755 57.916 56.100 0.103 0.000 1.006 53 R CB -1.030 29.332 30.300 0.104 0.000 0.893 53 R HN 0.910 nan 8.270 nan 0.000 0.479 54 G N -0.711 108.142 108.800 0.089 0.000 3.815 54 G HA2 0.019 3.976 3.960 -0.004 0.000 0.265 54 G HA3 0.019 3.976 3.960 -0.004 0.000 0.265 54 G C -0.504 174.427 174.900 0.051 0.000 1.026 54 G CA -0.427 44.705 45.100 0.052 0.000 0.868 54 G HN 0.065 nan 8.290 nan 0.000 0.476 55 D N 2.540 122.987 120.400 0.077 0.000 2.525 55 D HA 0.126 4.763 4.640 -0.004 0.000 0.235 55 D C 0.904 177.223 176.300 0.031 0.000 1.137 55 D CA 0.880 54.919 54.000 0.064 0.000 0.868 55 D CB 1.301 42.161 40.800 0.099 0.000 1.180 55 D HN 0.274 nan 8.370 nan 0.000 0.465 56 T N -1.000 113.563 114.554 0.015 0.000 2.832 56 T HA 0.463 4.811 4.350 -0.004 0.000 0.296 56 T C 0.389 175.071 174.700 -0.030 0.000 0.968 56 T CA -0.925 61.169 62.100 -0.009 0.000 1.107 56 T CB 1.018 69.875 68.868 -0.017 0.000 0.916 56 T HN 0.179 nan 8.240 nan 0.000 0.517 57 V N 1.057 120.949 119.914 -0.037 0.000 2.960 57 V HA 0.807 4.924 4.120 -0.004 0.000 0.315 57 V C -0.654 175.396 176.094 -0.072 0.000 1.087 57 V CA -1.466 60.807 62.300 -0.044 0.000 0.982 57 V CB 1.614 33.426 31.823 -0.018 0.000 1.039 57 V HN 0.814 nan 8.190 nan 0.000 0.437 58 L N 3.180 124.360 121.223 -0.070 0.000 2.280 58 L HA 0.640 4.978 4.340 -0.004 0.000 0.287 58 L C -0.733 176.124 176.870 -0.022 0.000 1.023 58 L CA -0.271 54.526 54.840 -0.071 0.000 0.819 58 L CB 0.789 42.798 42.059 -0.083 0.000 1.212 58 L HN 0.711 nan 8.230 nan 0.000 0.420 59 L N 5.796 127.015 121.223 -0.006 0.000 2.287 59 L HA 0.517 4.854 4.340 -0.004 0.000 0.287 59 L C -0.224 176.660 176.870 0.023 0.000 1.022 59 L CA -0.521 54.325 54.840 0.011 0.000 0.814 59 L CB 1.108 43.176 42.059 0.015 0.000 1.217 59 L HN 0.530 nan 8.230 nan 0.000 0.420 60 K N 2.170 122.584 120.400 0.023 0.000 2.244 60 K HA 0.703 5.021 4.320 -0.004 0.000 0.260 60 K C 0.132 176.748 176.600 0.028 0.000 0.951 60 K CA -0.494 55.810 56.287 0.029 0.000 0.826 60 K CB 2.481 34.999 32.500 0.029 0.000 1.108 60 K HN 0.711 nan 8.250 nan 0.000 0.433 61 G N 2.130 110.948 108.800 0.031 0.000 3.340 61 G HA2 0.306 4.263 3.960 -0.004 0.000 0.176 61 G HA3 0.306 4.263 3.960 -0.004 0.000 0.176 61 G C -0.776 174.141 174.900 0.029 0.000 1.103 61 G CA -0.391 44.726 45.100 0.029 0.000 0.779 61 G HN 0.370 nan 8.290 nan 0.000 0.673 62 K N 0.167 120.584 120.400 0.028 0.000 2.148 62 K HA 0.427 4.745 4.320 -0.004 0.000 0.239 62 K C -0.206 176.410 176.600 0.026 0.000 1.018 62 K CA -0.527 55.776 56.287 0.027 0.000 0.923 62 K CB 0.750 33.265 32.500 0.026 0.000 1.117 62 K HN 0.376 nan 8.250 nan 0.000 0.477 63 K N 1.080 121.494 120.400 0.024 0.000 3.012 63 K HA -0.266 4.051 4.320 -0.004 0.000 0.259 63 K C -0.593 176.022 176.600 0.025 0.000 0.989 63 K CA 0.681 56.982 56.287 0.023 0.000 0.728 63 K CB -1.104 31.409 32.500 0.022 0.000 1.260 63 K HN 0.646 nan 8.250 nan 0.000 0.480 64 R N -0.353 120.163 120.500 0.026 0.000 3.333 64 R HA -0.211 4.126 4.340 -0.004 0.000 0.256 64 R C -0.812 175.509 176.300 0.034 0.000 1.010 64 R CA 1.174 57.291 56.100 0.028 0.000 0.680 64 R CB -0.789 29.526 30.300 0.025 0.000 1.102 64 R HN 0.333 nan 8.270 nan 0.000 0.440 65 R N 0.353 120.874 120.500 0.036 0.000 2.758 65 R HA 0.553 4.891 4.340 -0.004 0.000 0.265 65 R C -0.303 176.026 176.300 0.048 0.000 1.016 65 R CA -0.810 55.316 56.100 0.042 0.000 1.040 65 R CB 1.557 31.882 30.300 0.040 0.000 1.152 65 R HN 0.326 nan 8.270 nan 0.000 0.503 66 E N -0.522 119.713 120.200 0.058 0.000 2.433 66 E HA 0.679 5.026 4.350 -0.004 0.000 0.278 66 E C -1.620 175.022 176.600 0.070 0.000 0.976 66 E CA -0.881 55.557 56.400 0.063 0.000 0.793 66 E CB 2.519 32.267 29.700 0.080 0.000 1.311 66 E HN 0.634 nan 8.360 nan 0.000 0.460 67 A N 0.714 123.569 122.820 0.058 0.000 2.594 67 A HA 0.683 5.000 4.320 -0.004 0.000 0.295 67 A C -1.595 176.005 177.584 0.028 0.000 1.071 67 A CA -0.590 51.482 52.037 0.059 0.000 0.685 67 A CB 1.532 20.567 19.000 0.057 0.000 1.285 67 A HN 0.234 nan 8.150 nan 0.000 0.405 68 V N 0.194 120.124 119.914 0.026 0.000 2.487 68 V HA 0.611 4.729 4.120 -0.004 0.000 0.298 68 V C -0.195 175.900 176.094 0.003 0.000 1.028 68 V CA -0.441 61.846 62.300 -0.022 0.000 0.860 68 V CB 0.834 32.620 31.823 -0.061 0.000 0.991 68 V HN 1.126 nan 8.190 nan 0.000 0.427 69 C N 4.669 123.964 119.300 -0.007 0.000 3.307 69 C HA 0.679 5.137 4.460 -0.004 0.000 0.350 69 C C -0.840 174.152 174.990 0.004 0.000 1.549 69 C CA -0.715 58.307 59.018 0.008 0.000 1.396 69 C CB 2.094 29.843 27.740 0.016 0.000 1.970 69 C HN 0.618 nan 8.230 nan 0.000 0.441 70 I N 1.804 122.381 120.570 0.012 0.000 2.404 70 I HA 0.462 4.629 4.170 -0.004 0.000 0.293 70 I C -0.188 175.938 176.117 0.015 0.000 0.992 70 I CA -0.280 61.029 61.300 0.015 0.000 1.149 70 I CB 1.304 39.315 38.000 0.018 0.000 1.315 70 I HN 0.349 nan 8.210 nan 0.000 0.446 71 V N 7.857 127.781 119.914 0.016 0.000 2.370 71 V HA 0.527 4.645 4.120 -0.004 0.000 0.283 71 V C -0.246 175.856 176.094 0.015 0.000 1.023 71 V CA -0.304 62.004 62.300 0.012 0.000 0.857 71 V CB 1.468 33.294 31.823 0.006 0.000 0.985 71 V HN 0.568 nan 8.190 nan 0.000 0.443 72 L N 5.158 126.388 121.223 0.011 0.000 2.298 72 L HA 0.691 5.028 4.340 -0.004 0.000 0.268 72 L C 0.392 177.263 176.870 0.001 0.000 1.010 72 L CA -0.669 54.177 54.840 0.010 0.000 0.812 72 L CB 2.357 44.423 42.059 0.012 0.000 1.331 72 L HN 0.729 nan 8.230 nan 0.000 0.450 73 S N -1.263 114.437 115.700 -0.001 0.000 2.616 73 S HA 0.448 4.916 4.470 -0.004 0.000 0.277 73 S C -0.873 173.725 174.600 -0.004 0.000 1.234 73 S CA -0.649 57.546 58.200 -0.008 0.000 1.028 73 S CB 1.761 64.954 63.200 -0.012 0.000 0.988 73 S HN 0.619 nan 8.310 nan 0.000 0.522 74 D N 0.402 120.798 120.400 -0.006 0.000 2.375 74 D HA 0.125 4.762 4.640 -0.004 0.000 0.241 74 D C 0.223 176.520 176.300 -0.004 0.000 1.361 74 D CA -0.417 53.582 54.000 -0.002 0.000 0.995 74 D CB 1.139 41.939 40.800 0.001 0.000 1.312 74 D HN 0.707 nan 8.370 nan 0.000 0.576 75 D N 1.290 121.687 120.400 -0.004 0.000 2.354 75 D HA -0.176 4.461 4.640 -0.004 0.000 0.216 75 D C 1.229 177.527 176.300 -0.003 0.000 0.970 75 D CA 0.855 54.853 54.000 -0.005 0.000 0.905 75 D CB 0.020 40.818 40.800 -0.004 0.000 0.903 75 D HN 0.400 nan 8.370 nan 0.000 0.508 76 T N -2.424 112.129 114.554 -0.001 0.000 3.069 76 T HA 0.133 4.481 4.350 -0.004 0.000 0.252 76 T C 0.897 175.598 174.700 0.001 0.000 1.053 76 T CA -0.542 61.558 62.100 -0.000 0.000 0.964 76 T CB -0.526 68.342 68.868 0.001 0.000 1.005 76 T HN 0.232 nan 8.240 nan 0.000 0.532 77 C N 3.774 123.074 119.300 0.000 0.000 2.459 77 C HA 0.766 5.223 4.460 -0.004 0.000 0.374 77 C C 0.868 175.858 174.990 -0.001 0.000 1.241 77 C CA -0.538 58.481 59.018 0.002 0.000 2.352 77 C CB 0.342 28.083 27.740 0.001 0.000 2.490 77 C HN 0.715 nan 8.230 nan 0.000 0.583 78 S N 3.894 119.594 115.700 0.001 0.000 2.578 78 S HA 0.309 4.776 4.470 -0.004 0.000 0.283 78 S C 0.689 175.288 174.600 -0.003 0.000 1.195 78 S CA -0.534 57.665 58.200 -0.001 0.000 1.050 78 S CB 1.253 64.454 63.200 0.002 0.000 1.012 78 S HN 0.796 nan 8.310 nan 0.000 0.511 79 D N 2.043 122.440 120.400 -0.006 0.000 2.170 79 D HA -0.183 4.455 4.640 -0.004 0.000 0.193 79 D C 2.163 178.460 176.300 -0.006 0.000 1.004 79 D CA 2.313 56.308 54.000 -0.009 0.000 0.860 79 D CB -0.713 40.081 40.800 -0.010 0.000 0.931 79 D HN 0.914 nan 8.370 nan 0.000 0.448 80 E N 1.734 121.933 120.200 -0.002 0.000 2.112 80 E HA -0.069 4.279 4.350 -0.004 0.000 0.190 80 E C 1.248 177.851 176.600 0.006 0.000 0.979 80 E CA 0.672 57.074 56.400 0.002 0.000 0.814 80 E CB -0.363 29.339 29.700 0.004 0.000 0.762 80 E HN 0.324 nan 8.360 nan 0.000 0.460 81 K N -0.942 119.462 120.400 0.007 0.000 2.107 81 K HA 0.650 4.967 4.320 -0.004 0.000 0.251 81 K C -0.359 176.247 176.600 0.010 0.000 1.012 81 K CA -0.251 56.043 56.287 0.012 0.000 0.920 81 K CB 1.718 34.227 32.500 0.015 0.000 1.033 81 K HN 0.372 nan 8.250 nan 0.000 0.478 82 I N 0.545 121.123 120.570 0.014 0.000 2.534 82 I HA 0.234 4.402 4.170 -0.004 0.000 0.288 82 I C -0.998 175.130 176.117 0.018 0.000 1.077 82 I CA -0.702 60.605 61.300 0.013 0.000 1.051 82 I CB 1.272 39.280 38.000 0.013 0.000 1.234 82 I HN 0.458 nan 8.210 nan 0.000 0.425 83 R N 8.541 129.051 120.500 0.017 0.000 2.308 83 R HA 0.682 5.019 4.340 -0.004 0.000 0.305 83 R C -0.829 175.485 176.300 0.023 0.000 1.053 83 R CA -0.431 55.682 56.100 0.021 0.000 0.957 83 R CB 1.340 31.651 30.300 0.019 0.000 1.022 83 R HN 0.732 nan 8.270 nan 0.000 0.461 84 M N 0.290 119.907 119.600 0.027 0.000 2.365 84 M HA 0.288 4.765 4.480 -0.004 0.000 0.288 84 M C -1.285 175.033 176.300 0.030 0.000 1.152 84 M CA -1.199 54.118 55.300 0.029 0.000 0.948 84 M CB 1.932 34.548 32.600 0.028 0.000 1.729 84 M HN 0.450 nan 8.290 nan 0.000 0.487 85 N N 1.656 120.375 118.700 0.032 0.000 2.371 85 N HA 0.243 4.981 4.740 -0.004 0.000 0.243 85 N C 0.363 175.888 175.510 0.024 0.000 1.287 85 N CA -0.601 52.467 53.050 0.030 0.000 0.911 85 N CB 0.724 39.234 38.487 0.038 0.000 1.142 85 N HN 0.868 nan 8.380 nan 0.000 0.451 86 R N 0.211 120.717 120.500 0.010 0.000 2.200 86 R HA -0.103 4.234 4.340 -0.004 0.000 0.234 86 R C 1.031 177.335 176.300 0.006 0.000 1.127 86 R CA 0.824 56.920 56.100 -0.007 0.000 0.989 86 R CB -0.336 29.945 30.300 -0.032 0.000 0.869 86 R HN 0.589 nan 8.270 nan 0.000 0.459 87 V N -0.314 119.618 119.914 0.029 0.000 2.283 87 V HA -0.209 3.909 4.120 -0.004 0.000 0.243 87 V C 2.318 178.448 176.094 0.060 0.000 1.039 87 V CA 1.525 63.856 62.300 0.051 0.000 1.016 87 V CB -0.241 31.636 31.823 0.090 0.000 0.650 87 V HN 0.121 nan 8.190 nan 0.000 0.449 88 V N -0.032 119.919 119.914 0.062 0.000 2.295 88 V HA -0.274 3.843 4.120 -0.004 0.000 0.246 88 V C 2.556 178.675 176.094 0.043 0.000 1.049 88 V CA 2.344 64.679 62.300 0.059 0.000 1.024 88 V CB -0.830 31.024 31.823 0.052 0.000 0.648 88 V HN 0.467 nan 8.190 nan 0.000 0.447 89 R N 0.087 120.605 120.500 0.030 0.000 2.139 89 R HA -0.205 4.133 4.340 -0.004 0.000 0.243 89 R C 2.019 178.328 176.300 0.014 0.000 1.145 89 R CA 2.173 58.285 56.100 0.019 0.000 0.976 89 R CB -0.276 30.028 30.300 0.007 0.000 0.866 89 R HN 0.687 nan 8.270 nan 0.000 0.449 90 N N -0.741 117.968 118.700 0.015 0.000 2.290 90 N HA -0.040 4.698 4.740 -0.004 0.000 0.179 90 N C 1.243 176.769 175.510 0.026 0.000 1.016 90 N CA 0.695 53.751 53.050 0.011 0.000 0.871 90 N CB 0.000 38.488 38.487 0.001 0.000 0.987 90 N HN 0.311 nan 8.380 nan 0.000 0.431 91 N N 0.697 119.423 118.700 0.043 0.000 2.205 91 N HA -0.071 4.667 4.740 -0.004 0.000 0.186 91 N C 1.205 176.745 175.510 0.049 0.000 1.015 91 N CA 0.656 53.741 53.050 0.058 0.000 0.862 91 N CB 0.107 38.643 38.487 0.081 0.000 0.986 91 N HN 0.187 nan 8.380 nan 0.000 0.429 92 L N 0.058 121.305 121.223 0.041 0.000 2.529 92 L HA 0.190 4.527 4.340 -0.004 0.000 0.223 92 L C 0.261 177.148 176.870 0.029 0.000 1.113 92 L CA 0.019 54.880 54.840 0.036 0.000 0.861 92 L CB 0.201 42.281 42.059 0.034 0.000 1.012 92 L HN 0.103 nan 8.230 nan 0.000 0.461 93 R N -0.080 120.434 120.500 0.023 0.000 3.656 93 R HA -0.117 4.220 4.340 -0.004 0.000 0.297 93 R C -0.465 175.844 176.300 0.015 0.000 1.166 93 R CA 0.834 56.944 56.100 0.017 0.000 0.799 93 R CB -2.721 27.591 30.300 0.020 0.000 1.285 93 R HN 0.324 nan 8.270 nan 0.000 0.477 94 V N -2.409 117.513 119.914 0.014 0.000 2.919 94 V HA 0.840 4.957 4.120 -0.004 0.000 0.316 94 V C 0.659 176.756 176.094 0.005 0.000 1.077 94 V CA -1.216 61.093 62.300 0.015 0.000 0.977 94 V CB 3.056 34.892 31.823 0.022 0.000 1.039 94 V HN 0.034 nan 8.190 nan 0.000 0.441 95 R N 1.721 122.224 120.500 0.005 0.000 2.856 95 R HA 0.616 4.954 4.340 -0.004 0.000 0.258 95 R C -0.746 175.563 176.300 0.015 0.000 1.066 95 R CA -1.066 55.030 56.100 -0.006 0.000 1.045 95 R CB 1.089 31.381 30.300 -0.014 0.000 1.178 95 R HN 0.622 nan 8.270 nan 0.000 0.499 96 L N 0.785 122.021 121.223 0.021 0.000 2.483 96 L HA 0.064 4.401 4.340 -0.004 0.000 0.276 96 L C 1.689 178.595 176.870 0.060 0.000 1.213 96 L CA 1.678 56.550 54.840 0.053 0.000 0.843 96 L CB -0.163 41.955 42.059 0.098 0.000 1.107 96 L HN 1.035 nan 8.230 nan 0.000 0.487 97 G N 1.674 110.512 108.800 0.064 0.000 2.299 97 G HA2 -0.230 3.727 3.960 -0.004 0.000 0.237 97 G HA3 -0.230 3.727 3.960 -0.004 0.000 0.237 97 G C 0.368 175.313 174.900 0.075 0.000 1.027 97 G CA 0.114 45.259 45.100 0.075 0.000 0.619 97 G HN 0.563 nan 8.290 nan 0.000 0.513 98 D N 0.313 120.749 120.400 0.061 0.000 2.369 98 D HA 0.476 5.114 4.640 -0.004 0.000 0.241 98 D C 0.912 177.241 176.300 0.048 0.000 1.271 98 D CA 0.846 54.880 54.000 0.058 0.000 0.942 98 D CB 1.443 42.269 40.800 0.043 0.000 1.129 98 D HN 1.086 nan 8.370 nan 0.000 0.476 99 V N -1.339 118.601 119.914 0.043 0.000 2.680 99 V HA 0.763 4.880 4.120 -0.004 0.000 0.309 99 V C -0.412 175.699 176.094 0.029 0.000 1.052 99 V CA -0.919 61.401 62.300 0.034 0.000 0.908 99 V CB 1.384 33.225 31.823 0.030 0.000 1.001 99 V HN 0.445 nan 8.190 nan 0.000 0.431 100 I N 1.573 122.158 120.570 0.024 0.000 3.042 100 I HA 0.963 5.131 4.170 -0.004 0.000 0.310 100 I C 0.006 176.134 176.117 0.018 0.000 1.117 100 I CA -1.004 60.310 61.300 0.022 0.000 1.003 100 I CB 2.085 40.099 38.000 0.023 0.000 1.228 100 I HN 0.853 nan 8.210 nan 0.000 0.443 101 S N 3.450 119.161 115.700 0.017 0.000 2.501 101 S HA 0.814 5.281 4.470 -0.004 0.000 0.301 101 S C -0.559 174.048 174.600 0.011 0.000 1.096 101 S CA -0.596 57.612 58.200 0.013 0.000 1.063 101 S CB 1.331 64.540 63.200 0.014 0.000 1.042 101 S HN 0.897 nan 8.310 nan 0.000 0.494 102 I N 1.755 122.329 120.570 0.006 0.000 2.530 102 I HA 0.543 4.710 4.170 -0.004 0.000 0.297 102 I C -0.871 175.246 176.117 -0.000 0.000 1.011 102 I CA -0.536 60.765 61.300 0.002 0.000 1.107 102 I CB 1.763 39.763 38.000 -0.001 0.000 1.285 102 I HN 0.926 nan 8.210 nan 0.000 0.436 103 Q N 8.737 128.534 119.800 -0.004 0.000 2.345 103 Q HA 0.555 4.893 4.340 -0.004 0.000 0.275 103 Q C -2.794 173.199 176.000 -0.013 0.000 1.063 103 Q CA -1.959 53.841 55.803 -0.004 0.000 0.819 103 Q CB 2.958 31.697 28.738 0.002 0.000 1.356 103 Q HN 0.318 nan 8.270 nan 0.000 0.418 104 P HA 0.057 nan 4.420 nan 0.000 0.272 104 P C -0.604 176.679 177.300 -0.029 0.000 1.230 104 P CA -0.202 62.895 63.100 -0.007 0.000 0.788 104 P CB 0.912 32.622 31.700 0.016 0.000 0.949 105 C N 3.641 122.912 119.300 -0.049 0.000 3.471 105 C HA 0.251 4.708 4.460 -0.004 0.000 0.191 105 C C -1.036 173.917 174.990 -0.062 0.000 1.480 105 C CA -1.412 57.548 59.018 -0.096 0.000 1.281 105 C CB -0.451 27.151 27.740 -0.231 0.000 1.898 105 C HN 0.487 nan 8.230 nan 0.000 0.533 106 P HA -0.081 nan 4.420 nan 0.000 0.223 106 P C 1.078 178.389 177.300 0.017 0.000 1.151 106 P CA 1.349 64.450 63.100 0.002 0.000 0.787 106 P CB 0.030 31.734 31.700 0.008 0.000 0.788 107 D N 0.287 120.709 120.400 0.036 0.000 2.378 107 D HA -0.046 4.591 4.640 -0.004 0.000 0.222 107 D C 0.624 177.001 176.300 0.128 0.000 0.980 107 D CA 0.145 54.191 54.000 0.076 0.000 0.907 107 D CB -0.849 40.016 40.800 0.107 0.000 0.899 107 D HN 0.019 nan 8.370 nan 0.000 0.527 108 V N 1.248 121.230 119.914 0.113 0.000 2.763 108 V HA 0.064 4.181 4.120 -0.004 0.000 0.306 108 V C 0.749 176.939 176.094 0.161 0.000 1.059 108 V CA 0.179 62.587 62.300 0.179 0.000 1.138 108 V CB 0.454 32.317 31.823 0.066 0.000 0.940 108 V HN 0.258 nan 8.190 nan 0.000 0.489 109 K N 2.951 123.473 120.400 0.203 0.000 2.480 109 K HA 0.540 4.857 4.320 -0.004 0.000 0.258 109 K C -1.401 175.385 176.600 0.309 0.000 0.990 109 K CA -1.157 55.246 56.287 0.195 0.000 0.857 109 K CB 0.984 33.544 32.500 0.100 0.000 1.384 109 K HN 0.224 nan 8.250 nan 0.000 0.446 110 Y N 1.370 121.706 120.300 0.060 0.000 2.895 110 Y HA 0.036 4.584 4.550 -0.004 0.000 0.334 110 Y C 1.341 177.261 175.900 0.033 0.000 1.261 110 Y CA 0.380 58.514 58.100 0.058 0.000 1.560 110 Y CB -0.280 38.216 38.460 0.059 0.000 1.253 110 Y HN 0.799 nan 8.280 nan 0.000 0.582 111 G N 3.245 112.105 108.800 0.100 0.000 2.527 111 G HA2 0.254 4.211 3.960 -0.004 0.000 0.248 111 G HA3 0.254 4.211 3.960 -0.004 0.000 0.248 111 G C 0.602 175.511 174.900 0.015 0.000 1.231 111 G CA -0.454 44.664 45.100 0.030 0.000 0.838 111 G HN 0.648 nan 8.290 nan 0.000 0.570 112 K N 0.036 120.438 120.400 0.002 0.000 2.230 112 K HA 0.226 4.544 4.320 -0.004 0.000 0.219 112 K C 1.317 177.896 176.600 -0.036 0.000 1.033 112 K CA 0.579 56.865 56.287 -0.002 0.000 0.937 112 K CB 0.225 32.728 32.500 0.005 0.000 1.018 112 K HN 0.525 nan 8.250 nan 0.000 0.463 113 R N -0.363 120.106 120.500 -0.052 0.000 2.923 113 R HA 0.595 4.932 4.340 -0.004 0.000 0.252 113 R C -0.786 175.445 176.300 -0.116 0.000 1.130 113 R CA -0.854 55.177 56.100 -0.115 0.000 1.043 113 R CB 1.599 31.820 30.300 -0.132 0.000 1.205 113 R HN 0.097 nan 8.270 nan 0.000 0.495 114 I N 1.035 121.481 120.570 -0.207 0.000 2.715 114 I HA 0.157 4.324 4.170 -0.004 0.000 0.288 114 I C -1.593 174.396 176.117 -0.213 0.000 1.371 114 I CA -0.620 60.608 61.300 -0.119 0.000 1.056 114 I CB 2.235 40.118 38.000 -0.195 0.000 1.339 114 I HN 0.599 nan 8.210 nan 0.000 0.425 115 H N 4.963 123.967 119.070 -0.110 0.000 2.505 115 H HA 0.714 5.268 4.556 -0.004 0.000 0.338 115 H C -0.684 174.665 175.328 0.035 0.000 1.057 115 H CA -0.665 55.358 56.048 -0.041 0.000 1.202 115 H CB 1.898 31.626 29.762 -0.057 0.000 1.466 115 H HN 0.294 nan 8.280 nan 0.000 0.499 116 V N 1.987 121.990 119.914 0.149 0.000 2.971 116 V HA 0.683 4.801 4.120 -0.004 0.000 0.309 116 V C -1.344 174.875 176.094 0.209 0.000 1.130 116 V CA -0.853 61.571 62.300 0.207 0.000 0.964 116 V CB 2.062 34.047 31.823 0.270 0.000 1.029 116 V HN 0.604 nan 8.190 nan 0.000 0.427 117 L N 3.917 125.278 121.223 0.229 0.000 2.371 117 L HA 0.712 5.049 4.340 -0.004 0.000 0.262 117 L C -2.622 174.362 176.870 0.191 0.000 1.006 117 L CA -1.905 53.055 54.840 0.199 0.000 0.818 117 L CB 3.318 45.443 42.059 0.109 0.000 1.354 117 L HN 0.505 nan 8.230 nan 0.000 0.415 118 P HA 0.259 nan 4.420 nan 0.000 0.282 118 P C -0.739 176.429 177.300 -0.220 0.000 1.249 118 P CA -0.332 62.606 63.100 -0.270 0.000 0.806 118 P CB 1.346 32.844 31.700 -0.338 0.000 0.984 119 I N 3.115 123.501 120.570 -0.307 0.000 2.379 119 I HA -0.035 4.132 4.170 -0.004 0.000 0.290 119 I C 1.681 177.684 176.117 -0.191 0.000 1.063 119 I CA -0.017 61.161 61.300 -0.203 0.000 1.351 119 I CB 0.487 38.362 38.000 -0.207 0.000 1.410 119 I HN 0.431 nan 8.210 nan 0.000 0.505 120 D N 4.695 125.019 120.400 -0.126 0.000 2.191 120 D HA -0.339 4.298 4.640 -0.004 0.000 0.190 120 D C 1.107 177.339 176.300 -0.113 0.000 1.007 120 D CA 1.999 55.937 54.000 -0.104 0.000 0.865 120 D CB -0.472 40.288 40.800 -0.067 0.000 0.929 120 D HN 0.694 nan 8.370 nan 0.000 0.447 121 D N -0.991 119.343 120.400 -0.110 0.000 2.346 121 D HA -0.016 4.621 4.640 -0.004 0.000 0.248 121 D C 1.007 177.228 176.300 -0.132 0.000 1.173 121 D CA 0.893 54.832 54.000 -0.102 0.000 0.878 121 D CB -0.578 40.173 40.800 -0.082 0.000 0.919 121 D HN 0.481 nan 8.370 nan 0.000 0.513 122 T N -4.006 110.440 114.554 -0.181 0.000 3.058 122 T HA 0.162 4.509 4.350 -0.004 0.000 0.278 122 T C 1.080 175.630 174.700 -0.249 0.000 0.974 122 T CA 0.274 62.236 62.100 -0.229 0.000 0.893 122 T CB -0.057 68.620 68.868 -0.318 0.000 1.138 122 T HN 0.110 nan 8.240 nan 0.000 0.529 123 V N -2.349 117.444 119.914 -0.202 0.000 3.398 123 V HA 0.474 4.591 4.120 -0.004 0.000 0.298 123 V C 0.178 176.215 176.094 -0.095 0.000 1.496 123 V CA -0.821 61.377 62.300 -0.170 0.000 1.044 123 V CB -0.280 31.432 31.823 -0.185 0.000 0.880 123 V HN 0.285 nan 8.190 nan 0.000 0.443 124 E N 1.486 121.635 120.200 -0.085 0.000 2.418 124 E HA 0.439 4.786 4.350 -0.004 0.000 0.261 124 E C 1.384 177.959 176.600 -0.043 0.000 1.070 124 E CA 1.005 57.372 56.400 -0.055 0.000 0.931 124 E CB 0.702 30.371 29.700 -0.051 0.000 0.954 124 E HN 0.563 nan 8.360 nan 0.000 0.439 125 G N 1.919 110.704 108.800 -0.026 0.000 2.336 125 G HA2 -0.283 3.674 3.960 -0.004 0.000 0.233 125 G HA3 -0.283 3.674 3.960 -0.004 0.000 0.233 125 G C 0.390 175.287 174.900 -0.006 0.000 1.053 125 G CA 0.352 45.442 45.100 -0.016 0.000 0.625 125 G HN 0.567 nan 8.290 nan 0.000 0.511 126 I N -1.490 119.078 120.570 -0.005 0.000 2.982 126 I HA 0.901 5.069 4.170 -0.004 0.000 0.312 126 I C -0.059 176.071 176.117 0.022 0.000 1.041 126 I CA -0.541 60.769 61.300 0.017 0.000 1.053 126 I CB 2.228 40.252 38.000 0.041 0.000 1.248 126 I HN 0.161 nan 8.210 nan 0.000 0.471 127 T N 0.930 115.506 114.554 0.037 0.000 2.894 127 T HA 0.757 5.104 4.350 -0.004 0.000 0.309 127 T C -0.524 174.211 174.700 0.058 0.000 1.208 127 T CA 0.285 62.409 62.100 0.040 0.000 1.016 127 T CB 1.490 70.374 68.868 0.027 0.000 1.192 127 T HN 1.563 nan 8.240 nan 0.000 0.491 128 G N 2.356 111.196 108.800 0.066 0.000 2.346 128 G HA2 0.072 4.030 3.960 -0.004 0.000 0.294 128 G HA3 0.072 4.030 3.960 -0.004 0.000 0.294 128 G C -1.251 173.712 174.900 0.104 0.000 1.294 128 G CA -0.542 44.603 45.100 0.075 0.000 0.962 128 G HN 0.950 nan 8.290 nan 0.000 0.508 129 N N 0.543 119.306 118.700 0.105 0.000 2.469 129 N HA 0.391 5.128 4.740 -0.004 0.000 0.239 129 N C 1.642 177.269 175.510 0.194 0.000 1.053 129 N CA -0.710 52.423 53.050 0.138 0.000 0.937 129 N CB 0.268 38.813 38.487 0.097 0.000 1.163 129 N HN 0.461 nan 8.380 nan 0.000 0.509 130 L N 3.056 124.452 121.223 0.289 0.000 2.027 130 L HA -0.121 4.216 4.340 -0.004 0.000 0.206 130 L C 2.079 179.204 176.870 0.425 0.000 1.074 130 L CA 0.789 55.909 54.840 0.467 0.000 0.745 130 L CB -0.629 41.727 42.059 0.495 0.000 0.898 130 L HN 0.552 nan 8.230 nan 0.000 0.433 131 F N 2.123 122.182 119.950 0.181 0.000 2.045 131 F HA -0.353 4.172 4.527 -0.004 0.000 0.297 131 F C 2.622 178.479 175.800 0.096 0.000 1.114 131 F CA 2.331 60.395 58.000 0.106 0.000 1.207 131 F CB -0.976 38.059 39.000 0.059 0.000 0.964 131 F HN 0.181 nan 8.300 nan 0.000 0.486 132 E N 0.092 120.157 120.200 -0.225 0.000 2.031 132 E HA -0.123 4.224 4.350 -0.004 0.000 0.193 132 E C 2.348 178.832 176.600 -0.194 0.000 0.994 132 E CA 2.125 58.314 56.400 -0.352 0.000 0.800 132 E CB -1.460 28.121 29.700 -0.199 0.000 0.752 132 E HN 0.341 nan 8.360 nan 0.000 0.447 133 V N -0.838 119.019 119.914 -0.096 0.000 2.427 133 V HA -0.141 3.976 4.120 -0.004 0.000 0.248 133 V C 2.088 177.947 176.094 -0.391 0.000 1.051 133 V CA 1.826 63.989 62.300 -0.230 0.000 1.048 133 V CB -0.545 31.133 31.823 -0.242 0.000 0.666 133 V HN 0.676 nan 8.190 nan 0.000 0.456 134 Y N -2.266 118.088 120.300 0.090 0.000 2.624 134 Y HA 0.235 4.782 4.550 -0.004 0.000 0.260 134 Y C 2.040 178.009 175.900 0.114 0.000 1.090 134 Y CA -0.151 58.028 58.100 0.131 0.000 1.347 134 Y CB -0.642 37.990 38.460 0.286 0.000 1.349 134 Y HN -0.093 nan 8.280 nan 0.000 0.502 135 L N 1.301 122.694 121.223 0.283 0.000 1.963 135 L HA -0.294 4.044 4.340 -0.004 0.000 0.220 135 L C 2.615 179.740 176.870 0.427 0.000 1.076 135 L CA 2.769 57.852 54.840 0.405 0.000 0.772 135 L CB -2.028 40.344 42.059 0.522 0.000 0.892 135 L HN 0.373 nan 8.230 nan 0.000 0.435 136 K N 0.342 120.849 120.400 0.179 0.000 2.032 136 K HA -0.240 4.078 4.320 -0.004 0.000 0.218 136 K C 0.421 177.047 176.600 0.044 0.000 1.054 136 K CA 2.528 58.811 56.287 -0.007 0.000 0.941 136 K CB -2.534 29.726 32.500 -0.400 0.000 0.720 136 K HN 0.388 nan 8.250 nan 0.000 0.449 137 P HA -0.105 nan 4.420 nan 0.000 0.215 137 P C 1.519 178.845 177.300 0.043 0.000 1.157 137 P CA 1.031 64.136 63.100 0.008 0.000 0.863 137 P CB -0.212 31.477 31.700 -0.018 0.000 0.787 138 Y N -0.446 119.808 120.300 -0.077 0.000 2.102 138 Y HA -0.267 4.281 4.550 -0.004 0.000 0.280 138 Y C 1.974 177.664 175.900 -0.349 0.000 1.178 138 Y CA 1.715 59.682 58.100 -0.221 0.000 1.146 138 Y CB -1.116 37.157 38.460 -0.311 0.000 0.968 138 Y HN -0.159 nan 8.280 nan 0.000 0.504 139 F N -0.628 119.255 119.950 -0.112 0.000 2.147 139 F HA 0.024 4.549 4.527 -0.004 0.000 0.291 139 F C 0.861 176.512 175.800 -0.249 0.000 1.093 139 F CA 0.495 58.332 58.000 -0.272 0.000 1.263 139 F CB -1.083 37.822 39.000 -0.157 0.000 1.036 139 F HN -0.124 nan 8.300 nan 0.000 0.481 140 L N 2.695 123.932 121.223 0.024 0.000 4.305 140 L HA -0.303 4.035 4.340 -0.004 0.000 0.522 140 L C 0.827 177.610 176.870 -0.146 0.000 0.928 140 L CA 0.158 54.959 54.840 -0.064 0.000 0.590 140 L CB -0.613 41.419 42.059 -0.046 0.000 0.860 140 L HN 0.562 nan 8.230 nan 0.000 1.016 141 E N 1.257 121.306 120.200 -0.252 0.000 2.670 141 E HA -0.376 3.972 4.350 -0.004 0.000 0.257 141 E C 1.172 177.631 176.600 -0.235 0.000 1.186 141 E CA 0.617 56.816 56.400 -0.335 0.000 0.734 141 E CB -1.300 28.357 29.700 -0.072 0.000 1.325 141 E HN 0.827 nan 8.360 nan 0.000 0.426 142 A N -0.402 122.267 122.820 -0.252 0.000 2.169 142 A HA 0.150 4.467 4.320 -0.004 0.000 0.210 142 A C 0.377 177.993 177.584 0.053 0.000 1.168 142 A CA 0.476 52.471 52.037 -0.070 0.000 0.813 142 A CB -0.145 18.753 19.000 -0.170 0.000 0.861 142 A HN 0.396 nan 8.150 nan 0.000 0.481 143 Y N -0.215 120.035 120.300 -0.083 0.000 3.125 143 Y HA -0.222 4.325 4.550 -0.004 0.000 0.200 143 Y C 0.419 176.280 175.900 -0.065 0.000 1.373 143 Y CA 0.416 58.458 58.100 -0.097 0.000 1.180 143 Y CB -2.107 36.303 38.460 -0.084 0.000 1.381 143 Y HN 0.392 nan 8.280 nan 0.000 0.501 144 R N 2.266 122.768 120.500 0.004 0.000 2.347 144 R HA 0.227 4.565 4.340 -0.004 0.000 0.304 144 R C -2.234 174.090 176.300 0.040 0.000 1.072 144 R CA -1.469 54.625 56.100 -0.009 0.000 0.980 144 R CB 0.406 30.639 30.300 -0.112 0.000 0.986 144 R HN 0.084 nan 8.270 nan 0.000 0.448 145 P HA 0.183 nan 4.420 nan 0.000 0.286 145 P C -0.689 176.650 177.300 0.064 0.000 1.269 145 P CA -0.247 62.885 63.100 0.055 0.000 0.787 145 P CB 0.888 32.610 31.700 0.037 0.000 0.920 146 I N 0.244 120.866 120.570 0.085 0.000 2.730 146 I HA 0.689 4.857 4.170 -0.004 0.000 0.298 146 I C -0.764 175.440 176.117 0.145 0.000 1.089 146 I CA -1.319 60.043 61.300 0.104 0.000 1.041 146 I CB 3.051 41.106 38.000 0.092 0.000 1.235 146 I HN 0.107 nan 8.210 nan 0.000 0.423 147 R N 4.497 125.090 120.500 0.155 0.000 2.664 147 R HA 0.428 4.765 4.340 -0.004 0.000 0.286 147 R C -0.785 175.603 176.300 0.146 0.000 0.967 147 R CA -0.764 55.447 56.100 0.185 0.000 0.933 147 R CB 1.956 32.367 30.300 0.184 0.000 1.146 147 R HN 0.940 nan 8.270 nan 0.000 0.468 148 K N 0.841 121.311 120.400 0.117 0.000 2.440 148 K HA 0.037 4.355 4.320 -0.004 0.000 0.270 148 K C 0.519 177.178 176.600 0.100 0.000 0.980 148 K CA 1.578 57.920 56.287 0.093 0.000 0.953 148 K CB 0.148 32.678 32.500 0.050 0.000 0.925 148 K HN 0.795 nan 8.250 nan 0.000 0.497 149 G N 2.259 111.120 108.800 0.102 0.000 2.179 149 G HA2 -0.225 3.732 3.960 -0.004 0.000 0.260 149 G HA3 -0.225 3.732 3.960 -0.004 0.000 0.260 149 G C -0.235 174.737 174.900 0.119 0.000 0.977 149 G CA 0.385 45.542 45.100 0.094 0.000 0.641 149 G HN 0.740 nan 8.290 nan 0.000 0.533 150 D N 0.180 120.677 120.400 0.161 0.000 2.399 150 D HA 0.497 5.135 4.640 -0.004 0.000 0.241 150 D C 0.774 177.223 176.300 0.248 0.000 1.133 150 D CA 0.333 54.454 54.000 0.201 0.000 0.890 150 D CB 0.719 41.664 40.800 0.241 0.000 1.201 150 D HN 0.298 nan 8.370 nan 0.000 0.432 151 I N 2.825 123.524 120.570 0.216 0.000 2.447 151 I HA 0.303 4.470 4.170 -0.004 0.000 0.287 151 I C -0.737 175.507 176.117 0.211 0.000 1.023 151 I CA -0.905 60.484 61.300 0.150 0.000 1.083 151 I CB 0.918 38.941 38.000 0.038 0.000 1.245 151 I HN 0.206 nan 8.210 nan 0.000 0.434 152 F N 6.102 126.106 119.950 0.090 0.000 2.577 152 F HA 0.777 5.302 4.527 -0.004 0.000 0.318 152 F C -1.452 174.335 175.800 -0.021 0.000 1.065 152 F CA -1.323 56.706 58.000 0.049 0.000 0.929 152 F CB 1.146 40.202 39.000 0.094 0.000 1.237 152 F HN 0.211 nan 8.300 nan 0.000 0.468 153 L N 2.530 123.760 121.223 0.012 0.000 2.334 153 L HA 0.859 5.197 4.340 -0.004 0.000 0.275 153 L C -1.194 175.609 176.870 -0.111 0.000 1.036 153 L CA -0.732 54.043 54.840 -0.108 0.000 0.807 153 L CB 1.912 43.937 42.059 -0.057 0.000 1.231 153 L HN 0.643 nan 8.230 nan 0.000 0.438 154 V N 4.525 124.386 119.914 -0.088 0.000 2.623 154 V HA 0.560 4.678 4.120 -0.004 0.000 0.304 154 V C -0.467 175.732 176.094 0.176 0.000 1.054 154 V CA -0.772 61.542 62.300 0.024 0.000 0.882 154 V CB 1.780 33.694 31.823 0.151 0.000 1.002 154 V HN 0.711 nan 8.190 nan 0.000 0.424 155 R N 2.585 123.195 120.500 0.184 0.000 2.428 155 R HA 0.877 5.214 4.340 -0.004 0.000 0.294 155 R C 0.231 176.662 176.300 0.219 0.000 1.000 155 R CA -0.423 55.790 56.100 0.190 0.000 0.960 155 R CB 1.983 32.341 30.300 0.097 0.000 1.076 155 R HN 1.004 nan 8.270 nan 0.000 0.475 156 G N -0.839 108.102 108.800 0.236 0.000 2.313 156 G HA2 0.326 4.283 3.960 -0.004 0.000 0.296 156 G HA3 0.326 4.283 3.960 -0.004 0.000 0.296 156 G C -0.005 174.958 174.900 0.105 0.000 1.356 156 G CA -0.263 44.877 45.100 0.066 0.000 0.833 156 G HN 0.738 nan 8.290 nan 0.000 0.552 157 G N -0.469 108.334 108.800 0.006 0.000 2.402 157 G HA2 -0.050 3.907 3.960 -0.004 0.000 0.300 157 G HA3 -0.050 3.907 3.960 -0.004 0.000 0.300 157 G C 0.948 175.888 174.900 0.067 0.000 0.987 157 G CA 1.401 46.525 45.100 0.040 0.000 0.881 157 G HN 1.911 nan 8.290 nan 0.000 0.512 158 M N -2.635 117.000 119.600 0.058 0.000 2.298 158 M HA -0.233 4.244 4.480 -0.004 0.000 0.196 158 M C 0.648 176.979 176.300 0.052 0.000 0.531 158 M CA 1.883 57.213 55.300 0.049 0.000 0.459 158 M CB -1.421 31.197 32.600 0.030 0.000 1.279 158 M HN 1.313 nan 8.290 nan 0.000 0.915 159 R N -1.508 119.035 120.500 0.072 0.000 3.012 159 R HA 0.851 5.188 4.340 -0.004 0.000 0.287 159 R C -1.962 174.372 176.300 0.056 0.000 0.990 159 R CA -0.605 55.520 56.100 0.043 0.000 0.839 159 R CB 0.887 31.203 30.300 0.026 0.000 1.317 159 R HN 0.396 nan 8.270 nan 0.000 0.518 160 A N 1.125 123.928 122.820 -0.028 0.000 2.343 160 A HA 0.712 5.029 4.320 -0.004 0.000 0.316 160 A C -0.937 176.505 177.584 -0.236 0.000 1.104 160 A CA -0.807 51.188 52.037 -0.070 0.000 0.768 160 A CB 1.924 20.886 19.000 -0.065 0.000 1.213 160 A HN 0.402 nan 8.150 nan 0.000 0.456 161 V N 2.190 121.860 119.914 -0.407 0.000 2.483 161 V HA 0.362 4.480 4.120 -0.004 0.000 0.295 161 V C 0.057 175.719 176.094 -0.720 0.000 1.035 161 V CA -0.496 61.385 62.300 -0.698 0.000 0.896 161 V CB 1.501 32.621 31.823 -1.170 0.000 0.986 161 V HN 0.961 nan 8.190 nan 0.000 0.447 162 E N 3.231 122.987 120.200 -0.741 0.000 2.175 162 E HA 0.569 4.916 4.350 -0.004 0.000 0.278 162 E C -1.600 174.471 176.600 -0.881 0.000 0.969 162 E CA -0.288 55.731 56.400 -0.635 0.000 0.796 162 E CB 1.582 31.054 29.700 -0.380 0.000 1.104 162 E HN 0.516 nan 8.360 nan 0.000 0.395 163 F N 1.927 121.467 119.950 -0.684 0.000 2.540 163 F HA 0.354 4.878 4.527 -0.004 0.000 0.317 163 F C 0.144 175.660 175.800 -0.473 0.000 1.104 163 F CA -1.000 56.603 58.000 -0.661 0.000 0.913 163 F CB 1.670 40.078 39.000 -0.986 0.000 1.170 163 F HN 0.195 nan 8.300 nan 0.000 0.450 164 K N 1.844 122.268 120.400 0.040 0.000 2.164 164 K HA 0.709 5.026 4.320 -0.004 0.000 0.258 164 K C -1.556 175.190 176.600 0.242 0.000 0.951 164 K CA -0.565 55.796 56.287 0.123 0.000 0.844 164 K CB 1.605 34.144 32.500 0.065 0.000 1.099 164 K HN 0.469 nan 8.250 nan 0.000 0.435 165 V N 5.746 125.828 119.914 0.280 0.000 2.372 165 V HA 0.045 4.162 4.120 -0.004 0.000 0.261 165 V C 0.935 177.122 176.094 0.156 0.000 1.055 165 V CA -0.444 62.008 62.300 0.255 0.000 0.930 165 V CB 0.857 32.832 31.823 0.252 0.000 1.031 165 V HN 0.778 nan 8.190 nan 0.000 0.479 166 V N 3.186 123.182 119.914 0.138 0.000 2.719 166 V HA 0.069 4.186 4.120 -0.004 0.000 0.252 166 V C 0.683 176.797 176.094 0.034 0.000 1.065 166 V CA 1.218 63.567 62.300 0.082 0.000 1.086 166 V CB -0.333 31.541 31.823 0.085 0.000 0.700 166 V HN 0.975 nan 8.190 nan 0.000 0.467 167 E N -0.417 119.811 120.200 0.046 0.000 2.472 167 E HA 0.349 4.697 4.350 -0.004 0.000 0.290 167 E C -0.710 175.909 176.600 0.031 0.000 1.059 167 E CA -0.087 56.304 56.400 -0.014 0.000 0.861 167 E CB 1.233 30.841 29.700 -0.153 0.000 1.213 167 E HN 0.214 nan 8.360 nan 0.000 0.425 168 T N 0.446 115.003 114.554 0.006 0.000 2.887 168 T HA 0.425 4.773 4.350 -0.004 0.000 0.288 168 T C 0.449 175.138 174.700 -0.018 0.000 1.021 168 T CA -0.496 61.610 62.100 0.010 0.000 1.000 168 T CB 1.675 70.553 68.868 0.016 0.000 1.034 168 T HN 0.436 nan 8.240 nan 0.000 0.467 169 D N 1.669 122.060 120.400 -0.016 0.000 2.087 169 D HA 0.013 4.651 4.640 -0.004 0.000 0.203 169 D C -1.496 174.785 176.300 -0.032 0.000 0.976 169 D CA 0.701 54.685 54.000 -0.026 0.000 0.865 169 D CB -0.941 39.848 40.800 -0.018 0.000 1.005 169 D HN 0.400 nan 8.370 nan 0.000 0.449 170 P HA 0.060 nan 4.420 nan 0.000 0.263 170 P C -0.908 176.350 177.300 -0.070 0.000 1.247 170 P CA 0.216 63.298 63.100 -0.030 0.000 0.876 170 P CB 0.758 32.468 31.700 0.016 0.000 0.928 171 S N 4.142 119.778 115.700 -0.107 0.000 2.610 171 S HA 0.436 4.903 4.470 -0.004 0.000 0.273 171 S C -1.218 173.207 174.600 -0.292 0.000 1.274 171 S CA -1.459 56.656 58.200 -0.142 0.000 1.023 171 S CB 0.271 63.410 63.200 -0.103 0.000 0.962 171 S HN 0.326 nan 8.310 nan 0.000 0.523 172 P HA 0.221 nan 4.420 nan 0.000 0.267 172 P C -1.091 176.181 177.300 -0.046 0.000 1.289 172 P CA 0.111 63.112 63.100 -0.164 0.000 0.866 172 P CB -0.034 31.604 31.700 -0.105 0.000 1.309 173 Y N -0.366 119.950 120.300 0.027 0.000 2.581 173 Y HA 0.678 5.225 4.550 -0.004 0.000 0.345 173 Y C -0.400 175.521 175.900 0.034 0.000 1.036 173 Y CA -2.301 55.819 58.100 0.034 0.000 1.042 173 Y CB 0.595 39.078 38.460 0.038 0.000 1.289 173 Y HN 0.126 nan 8.280 nan 0.000 0.471 174 C N 0.717 120.193 119.300 0.294 0.000 3.216 174 C HA 0.764 5.222 4.460 -0.004 0.000 0.346 174 C C -1.496 173.573 174.990 0.131 0.000 1.384 174 C CA -1.283 57.859 59.018 0.207 0.000 1.208 174 C CB 0.708 28.519 27.740 0.117 0.000 1.483 174 C HN 1.065 nan 8.230 nan 0.000 0.453 175 I N 1.773 122.413 120.570 0.117 0.000 2.392 175 I HA 0.476 4.643 4.170 -0.004 0.000 0.295 175 I C -0.187 175.892 176.117 -0.063 0.000 0.985 175 I CA -0.681 60.653 61.300 0.057 0.000 1.221 175 I CB 1.944 40.017 38.000 0.122 0.000 1.366 175 I HN 0.586 nan 8.210 nan 0.000 0.467 176 V N 6.431 126.277 119.914 -0.113 0.000 2.339 176 V HA 0.404 4.522 4.120 -0.004 0.000 0.261 176 V C 0.609 176.504 176.094 -0.332 0.000 1.058 176 V CA -0.332 61.822 62.300 -0.243 0.000 0.897 176 V CB 0.380 31.987 31.823 -0.361 0.000 1.052 176 V HN 0.814 nan 8.190 nan 0.000 0.480 177 A N 7.632 130.213 122.820 -0.399 0.000 2.281 177 A HA 0.778 5.095 4.320 -0.004 0.000 0.329 177 A C -0.887 176.475 177.584 -0.370 0.000 1.122 177 A CA -1.768 49.943 52.037 -0.542 0.000 0.850 177 A CB 0.737 19.300 19.000 -0.729 0.000 1.207 177 A HN 0.571 nan 8.150 nan 0.000 0.495 178 P HA -0.191 nan 4.420 nan 0.000 0.221 178 P C -0.121 177.124 177.300 -0.091 0.000 1.141 178 P CA 1.816 64.810 63.100 -0.177 0.000 0.794 178 P CB 0.051 31.691 31.700 -0.100 0.000 0.764 179 D N -1.745 118.608 120.400 -0.078 0.000 2.366 179 D HA -0.003 4.635 4.640 -0.004 0.000 0.205 179 D C 0.294 176.566 176.300 -0.047 0.000 1.022 179 D CA 0.346 54.330 54.000 -0.028 0.000 0.868 179 D CB -0.630 40.187 40.800 0.028 0.000 0.953 179 D HN 0.046 nan 8.370 nan 0.000 0.514 180 T N 1.682 116.177 114.554 -0.099 0.000 2.792 180 T HA 0.084 4.431 4.350 -0.004 0.000 0.286 180 T C 0.456 175.088 174.700 -0.114 0.000 0.970 180 T CA -0.098 61.933 62.100 -0.115 0.000 1.187 180 T CB 0.755 69.510 68.868 -0.188 0.000 0.915 180 T HN -0.160 nan 8.240 nan 0.000 0.529 181 V N 5.531 125.396 119.914 -0.082 0.000 2.715 181 V HA 0.241 4.358 4.120 -0.004 0.000 0.299 181 V C 0.520 176.537 176.094 -0.128 0.000 1.054 181 V CA -0.105 62.153 62.300 -0.069 0.000 1.077 181 V CB 0.678 32.503 31.823 0.004 0.000 0.972 181 V HN 0.722 nan 8.190 nan 0.000 0.484 182 I N 4.813 125.272 120.570 -0.185 0.000 2.448 182 I HA 0.378 4.546 4.170 -0.004 0.000 0.281 182 I C -0.030 175.907 176.117 -0.301 0.000 1.027 182 I CA -0.393 60.737 61.300 -0.283 0.000 1.111 182 I CB 0.728 38.503 38.000 -0.375 0.000 1.236 182 I HN 0.633 nan 8.210 nan 0.000 0.452 183 H N 4.328 123.103 119.070 -0.492 0.000 2.511 183 H HA 0.218 4.772 4.556 -0.004 0.000 0.346 183 H C -0.237 174.908 175.328 -0.306 0.000 1.128 183 H CA -0.475 55.299 56.048 -0.458 0.000 1.342 183 H CB 2.458 31.816 29.762 -0.674 0.000 1.470 183 H HN 0.619 nan 8.280 nan 0.000 0.546 184 C N 4.172 123.408 119.300 -0.107 0.000 3.214 184 C HA -0.001 4.457 4.460 -0.004 0.000 0.261 184 C C 0.069 175.076 174.990 0.029 0.000 2.279 184 C CA -0.677 58.329 59.018 -0.019 0.000 1.606 184 C CB -1.296 26.421 27.740 -0.039 0.000 3.251 184 C HN 0.809 nan 8.230 nan 0.000 0.443 185 E N 0.571 120.794 120.200 0.039 0.000 3.298 185 E HA -0.077 4.270 4.350 -0.004 0.000 0.224 185 E C 1.416 178.049 176.600 0.055 0.000 1.033 185 E CA 0.767 57.196 56.400 0.049 0.000 0.929 185 E CB -0.750 29.001 29.700 0.084 0.000 0.920 185 E HN 0.769 nan 8.360 nan 0.000 0.564 186 G N 2.792 111.618 108.800 0.044 0.000 5.436 186 G HA2 -0.331 3.626 3.960 -0.004 0.000 0.217 186 G HA3 -0.331 3.626 3.960 -0.004 0.000 0.217 186 G C 0.279 175.202 174.900 0.040 0.000 1.023 186 G CA 1.093 46.220 45.100 0.045 0.000 0.516 186 G HN 0.461 nan 8.290 nan 0.000 0.895 187 E N 0.041 120.266 120.200 0.041 0.000 2.155 187 E HA 0.468 4.816 4.350 -0.004 0.000 0.264 187 E C -2.495 174.120 176.600 0.024 0.000 0.886 187 E CA -2.502 53.915 56.400 0.028 0.000 0.752 187 E CB 1.634 31.349 29.700 0.024 0.000 1.133 187 E HN -0.069 nan 8.360 nan 0.000 0.414 188 P HA 0.167 nan 4.420 nan 0.000 0.275 188 P C -0.234 177.054 177.300 -0.021 0.000 1.276 188 P CA -0.176 62.914 63.100 -0.017 0.000 0.782 188 P CB 0.027 31.702 31.700 -0.041 0.000 0.851 189 I N -0.961 119.599 120.570 -0.017 0.000 2.836 189 I HA 0.431 4.599 4.170 -0.004 0.000 0.285 189 I C 0.508 176.604 176.117 -0.034 0.000 1.174 189 I CA -0.918 60.373 61.300 -0.016 0.000 1.405 189 I CB 0.100 38.097 38.000 -0.005 0.000 1.385 189 I HN 0.098 nan 8.210 nan 0.000 0.594 190 K N 5.141 125.525 120.400 -0.026 0.000 2.174 190 K HA 0.350 4.667 4.320 -0.004 0.000 0.275 190 K C 0.073 176.653 176.600 -0.032 0.000 1.015 190 K CA -0.753 55.515 56.287 -0.031 0.000 0.933 190 K CB 0.751 33.238 32.500 -0.021 0.000 1.025 190 K HN 0.848 nan 8.250 nan 0.000 0.463 191 R N 1.444 121.919 120.500 -0.041 0.000 2.643 191 R HA 0.043 4.381 4.340 -0.004 0.000 0.270 191 R C -0.779 175.507 176.300 -0.024 0.000 1.061 191 R CA -0.149 55.927 56.100 -0.039 0.000 1.107 191 R CB 0.541 30.812 30.300 -0.050 0.000 0.999 191 R HN 0.705 nan 8.270 nan 0.000 0.460 192 E N 2.808 122.997 120.200 -0.019 0.000 2.156 192 E HA 0.026 4.374 4.350 -0.004 0.000 0.279 192 E C 0.066 176.661 176.600 -0.008 0.000 0.965 192 E CA -0.303 56.091 56.400 -0.010 0.000 0.789 192 E CB 1.651 31.349 29.700 -0.004 0.000 1.098 192 E HN 0.688 nan 8.360 nan 0.000 0.397 193 D N 2.627 123.024 120.400 -0.004 0.000 2.558 193 D HA -0.280 4.358 4.640 -0.004 0.000 0.190 193 D C 1.087 177.388 176.300 0.002 0.000 1.047 193 D CA 2.143 56.144 54.000 0.001 0.000 0.880 193 D CB 0.404 41.208 40.800 0.006 0.000 0.926 193 D HN 0.460 nan 8.370 nan 0.000 0.465 194 E N 0.456 120.658 120.200 0.003 0.000 2.485 194 E HA -0.049 4.298 4.350 -0.004 0.000 0.194 194 E C -0.329 176.270 176.600 -0.001 0.000 1.098 194 E CA 0.340 56.743 56.400 0.004 0.000 0.878 194 E CB -0.510 29.195 29.700 0.007 0.000 0.939 194 E HN 0.504 nan 8.360 nan 0.000 0.503 195 E N 2.056 122.251 120.200 -0.008 0.000 2.400 195 E HA 0.159 4.506 4.350 -0.004 0.000 0.232 195 E C -0.780 175.804 176.600 -0.027 0.000 0.988 195 E CA -0.304 56.087 56.400 -0.015 0.000 0.823 195 E CB 0.553 30.244 29.700 -0.017 0.000 1.246 195 E HN 0.238 nan 8.360 nan 0.000 0.441 196 E N 1.391 121.574 120.200 -0.028 0.000 2.529 196 E HA -0.027 4.320 4.350 -0.004 0.000 0.259 196 E C 0.077 176.644 176.600 -0.055 0.000 0.966 196 E CA 0.255 56.631 56.400 -0.042 0.000 0.937 196 E CB 0.736 30.407 29.700 -0.047 0.000 0.923 196 E HN 0.171 nan 8.360 nan 0.000 0.468 197 S N 2.498 118.159 115.700 -0.065 0.000 2.572 197 S HA 0.040 4.507 4.470 -0.004 0.000 0.279 197 S C 0.982 175.532 174.600 -0.084 0.000 1.341 197 S CA -0.463 57.688 58.200 -0.081 0.000 1.043 197 S CB 0.465 63.614 63.200 -0.085 0.000 0.887 197 S HN 0.498 nan 8.310 nan 0.000 0.516 198 L N 3.757 124.927 121.223 -0.089 0.000 2.478 198 L HA 0.082 4.420 4.340 -0.004 0.000 0.223 198 L C 1.933 178.751 176.870 -0.087 0.000 1.140 198 L CA 0.480 55.271 54.840 -0.082 0.000 0.842 198 L CB -0.392 41.622 42.059 -0.075 0.000 0.953 198 L HN 0.737 nan 8.230 nan 0.000 0.452 199 N N 0.375 119.018 118.700 -0.094 0.000 2.485 199 N HA -0.066 4.671 4.740 -0.004 0.000 0.199 199 N C 0.125 175.581 175.510 -0.090 0.000 1.236 199 N CA 0.204 53.200 53.050 -0.090 0.000 0.852 199 N CB 0.166 38.597 38.487 -0.093 0.000 1.018 199 N HN 0.278 nan 8.380 nan 0.000 0.457 200 E N -0.492 119.650 120.200 -0.097 0.000 2.250 200 E HA 0.167 4.515 4.350 -0.004 0.000 0.269 200 E C -0.356 176.170 176.600 -0.124 0.000 1.018 200 E CA -0.938 55.396 56.400 -0.111 0.000 0.873 200 E CB 2.044 31.675 29.700 -0.116 0.000 1.134 200 E HN -0.100 nan 8.360 nan 0.000 0.403 201 V N 1.371 121.198 119.914 -0.145 0.000 2.673 201 V HA 0.285 4.402 4.120 -0.004 0.000 0.303 201 V C 0.672 176.666 176.094 -0.167 0.000 1.046 201 V CA 0.569 62.781 62.300 -0.147 0.000 1.126 201 V CB 0.773 32.492 31.823 -0.174 0.000 0.934 201 V HN 0.794 nan 8.190 nan 0.000 0.487 202 G N 2.510 111.231 108.800 -0.132 0.000 2.694 202 G HA2 0.472 4.429 3.960 -0.004 0.000 0.290 202 G HA3 0.472 4.429 3.960 -0.004 0.000 0.290 202 G C -0.408 174.473 174.900 -0.031 0.000 1.386 202 G CA -0.446 44.553 45.100 -0.168 0.000 0.872 202 G HN 0.399 nan 8.290 nan 0.000 0.475 203 Y N 0.503 120.769 120.300 -0.057 0.000 2.403 203 Y HA -0.059 4.488 4.550 -0.004 0.000 0.291 203 Y C 2.507 178.385 175.900 -0.036 0.000 1.143 203 Y CA 1.157 59.230 58.100 -0.044 0.000 1.257 203 Y CB -0.038 38.403 38.460 -0.032 0.000 0.984 203 Y HN 0.580 nan 8.280 nan 0.000 0.550 204 D N -1.449 119.012 120.400 0.103 0.000 2.349 204 D HA -0.083 4.555 4.640 -0.004 0.000 0.224 204 D C 0.412 176.717 176.300 0.008 0.000 1.029 204 D CA 0.549 54.577 54.000 0.046 0.000 0.879 204 D CB -0.237 40.575 40.800 0.020 0.000 0.906 204 D HN 0.230 nan 8.370 nan 0.000 0.528 205 D N 0.080 120.480 120.400 0.001 0.000 2.395 205 D HA 0.115 4.752 4.640 -0.004 0.000 0.213 205 D C -0.127 176.171 176.300 -0.004 0.000 1.110 205 D CA -0.062 53.914 54.000 -0.039 0.000 0.835 205 D CB 1.634 42.392 40.800 -0.071 0.000 0.965 205 D HN 0.073 nan 8.370 nan 0.000 0.505 206 V N 0.474 120.408 119.914 0.032 0.000 2.495 206 V HA 0.766 4.884 4.120 -0.004 0.000 0.298 206 V C 0.565 176.681 176.094 0.037 0.000 1.031 206 V CA -0.783 61.542 62.300 0.041 0.000 0.871 206 V CB 2.006 33.855 31.823 0.044 0.000 0.988 206 V HN 0.073 nan 8.190 nan 0.000 0.432 207 G N 1.199 110.025 108.800 0.043 0.000 2.574 207 G HA2 0.651 4.609 3.960 -0.004 0.000 0.299 207 G HA3 0.651 4.609 3.960 -0.004 0.000 0.299 207 G C 0.496 175.414 174.900 0.031 0.000 1.298 207 G CA 0.231 45.353 45.100 0.036 0.000 0.952 207 G HN 1.408 nan 8.290 nan 0.000 0.477 208 G N -0.872 107.940 108.800 0.020 0.000 4.365 208 G HA2 -0.281 3.677 3.960 -0.004 0.000 0.214 208 G HA3 -0.281 3.677 3.960 -0.004 0.000 0.214 208 G C 0.921 175.825 174.900 0.007 0.000 1.450 208 G CA 0.422 45.532 45.100 0.017 0.000 0.937 208 G HN 1.424 nan 8.290 nan 0.000 0.625 209 C N 1.624 120.927 119.300 0.005 0.000 2.676 209 C HA 0.718 5.175 4.460 -0.004 0.000 0.416 209 C C 1.584 176.559 174.990 -0.025 0.000 1.299 209 C CA 1.085 60.097 59.018 -0.009 0.000 2.048 209 C CB 0.713 28.445 27.740 -0.014 0.000 2.713 209 C HN 0.803 nan 8.230 nan 0.000 0.624 210 R N 0.420 120.901 120.500 -0.032 0.000 4.548 210 R HA 0.052 4.390 4.340 -0.004 0.000 0.077 210 R C 1.789 178.061 176.300 -0.048 0.000 0.695 210 R CA -0.477 55.597 56.100 -0.043 0.000 1.570 210 R CB -0.454 29.831 30.300 -0.026 0.000 1.517 210 R HN 0.345 nan 8.270 nan 0.000 0.411 211 K N 2.019 122.402 120.400 -0.029 0.000 2.097 211 K HA -0.098 4.220 4.320 -0.004 0.000 0.206 211 K C 1.897 178.480 176.600 -0.029 0.000 1.049 211 K CA 1.400 57.672 56.287 -0.024 0.000 0.933 211 K CB -0.095 32.399 32.500 -0.010 0.000 0.717 211 K HN 0.328 nan 8.250 nan 0.000 0.442 212 Q N 0.769 120.552 119.800 -0.027 0.000 2.119 212 Q HA -0.041 4.296 4.340 -0.004 0.000 0.201 212 Q C 2.346 178.314 176.000 -0.054 0.000 0.972 212 Q CA 0.969 56.755 55.803 -0.027 0.000 0.847 212 Q CB -0.605 28.125 28.738 -0.014 0.000 0.903 212 Q HN 0.304 nan 8.270 nan 0.000 0.433 213 L N 0.482 121.653 121.223 -0.088 0.000 2.109 213 L HA -0.054 4.284 4.340 -0.004 0.000 0.207 213 L C 2.485 179.258 176.870 -0.162 0.000 1.086 213 L CA 0.801 55.545 54.840 -0.161 0.000 0.760 213 L CB -0.477 41.442 42.059 -0.233 0.000 0.910 213 L HN 0.210 nan 8.230 nan 0.000 0.437 214 A N -0.416 122.337 122.820 -0.111 0.000 1.908 214 A HA -0.272 4.045 4.320 -0.004 0.000 0.218 214 A C 2.137 179.689 177.584 -0.054 0.000 1.181 214 A CA 1.642 53.630 52.037 -0.081 0.000 0.627 214 A CB -0.429 18.541 19.000 -0.051 0.000 0.818 214 A HN 0.478 nan 8.150 nan 0.000 0.445 215 Q N -0.570 119.206 119.800 -0.040 0.000 1.993 215 Q HA -0.102 4.236 4.340 -0.004 0.000 0.202 215 Q C 2.106 178.095 176.000 -0.018 0.000 0.984 215 Q CA 1.635 57.426 55.803 -0.020 0.000 0.837 215 Q CB -0.350 28.381 28.738 -0.012 0.000 0.902 215 Q HN 0.724 nan 8.270 nan 0.000 0.423 216 I N 0.911 121.463 120.570 -0.030 0.000 2.264 216 I HA -0.319 3.849 4.170 -0.004 0.000 0.248 216 I C 2.271 178.380 176.117 -0.013 0.000 1.111 216 I CA 1.282 62.572 61.300 -0.017 0.000 1.382 216 I CB -0.263 37.723 38.000 -0.023 0.000 1.060 216 I HN 0.163 nan 8.210 nan 0.000 0.418 217 K N 0.831 121.202 120.400 -0.048 0.000 2.032 217 K HA -0.229 4.088 4.320 -0.004 0.000 0.209 217 K C 2.012 178.622 176.600 0.017 0.000 1.048 217 K CA 2.009 58.279 56.287 -0.028 0.000 0.927 217 K CB -0.225 32.219 32.500 -0.092 0.000 0.712 217 K HN 0.537 nan 8.250 nan 0.000 0.441 218 E N 0.626 120.832 120.200 0.011 0.000 2.208 218 E HA -0.142 4.205 4.350 -0.004 0.000 0.193 218 E C 1.943 178.569 176.600 0.044 0.000 0.988 218 E CA 0.746 57.166 56.400 0.034 0.000 0.828 218 E CB -0.178 29.537 29.700 0.026 0.000 0.763 218 E HN 0.265 nan 8.360 nan 0.000 0.478 219 M N 1.474 121.091 119.600 0.029 0.000 2.117 219 M HA -0.110 4.368 4.480 -0.004 0.000 0.262 219 M C 2.537 178.855 176.300 0.029 0.000 1.065 219 M CA 1.758 57.073 55.300 0.026 0.000 1.114 219 M CB -0.211 32.396 32.600 0.012 0.000 1.361 219 M HN 0.245 nan 8.290 nan 0.000 0.408 220 V N -2.549 117.387 119.914 0.037 0.000 3.506 220 V HA -0.005 4.112 4.120 -0.004 0.000 0.263 220 V C 1.781 177.916 176.094 0.068 0.000 1.203 220 V CA 1.087 63.412 62.300 0.041 0.000 1.133 220 V CB -0.460 31.393 31.823 0.049 0.000 0.802 220 V HN 0.289 nan 8.190 nan 0.000 0.459 221 E N 1.834 122.083 120.200 0.082 0.000 2.082 221 E HA -0.260 4.087 4.350 -0.004 0.000 0.215 221 E C 1.855 178.537 176.600 0.135 0.000 1.048 221 E CA 2.954 59.414 56.400 0.099 0.000 0.869 221 E CB -0.738 29.030 29.700 0.114 0.000 0.773 221 E HN 0.652 nan 8.360 nan 0.000 0.466 222 L N 0.430 121.789 121.223 0.226 0.000 1.988 222 L HA -0.071 4.266 4.340 -0.004 0.000 0.207 222 L C -0.438 176.707 176.870 0.459 0.000 1.071 222 L CA 1.682 56.746 54.840 0.373 0.000 0.744 222 L CB -1.737 40.568 42.059 0.409 0.000 0.893 222 L HN 0.302 nan 8.230 nan 0.000 0.433 223 P HA -0.186 nan 4.420 nan 0.000 0.216 223 P C 1.650 179.031 177.300 0.136 0.000 1.150 223 P CA 1.436 64.628 63.100 0.152 0.000 0.837 223 P CB 0.122 31.653 31.700 -0.281 0.000 0.786 224 L N -1.188 120.086 121.223 0.087 0.000 2.477 224 L HA 0.129 4.466 4.340 -0.004 0.000 0.220 224 L C 2.498 179.371 176.870 0.005 0.000 1.106 224 L CA 1.221 56.094 54.840 0.055 0.000 0.851 224 L CB -0.679 41.409 42.059 0.049 0.000 0.994 224 L HN -0.128 nan 8.230 nan 0.000 0.462 225 R N -1.875 118.583 120.500 -0.070 0.000 2.316 225 R HA 0.242 4.579 4.340 -0.004 0.000 0.201 225 R C -0.061 175.930 176.300 -0.516 0.000 0.888 225 R CA 0.155 56.065 56.100 -0.316 0.000 1.041 225 R CB 0.597 30.618 30.300 -0.465 0.000 1.115 225 R HN 0.330 nan 8.270 nan 0.000 0.559 226 H N -0.162 118.990 119.070 0.136 0.000 2.616 226 H HA 0.252 4.805 4.556 -0.004 0.000 0.229 226 H C -2.092 173.340 175.328 0.174 0.000 1.418 226 H CA -1.999 54.116 56.048 0.111 0.000 1.248 226 H CB 1.235 31.033 29.762 0.059 0.000 1.822 226 H HN -0.095 nan 8.280 nan 0.000 0.522 227 P HA -0.208 nan 4.420 nan 0.000 0.216 227 P C 1.760 179.220 177.300 0.267 0.000 1.157 227 P CA 2.137 65.419 63.100 0.304 0.000 0.880 227 P CB 0.306 32.112 31.700 0.177 0.000 0.791 228 A N -0.708 122.207 122.820 0.159 0.000 1.948 228 A HA -0.235 4.083 4.320 -0.004 0.000 0.220 228 A C 2.125 179.737 177.584 0.047 0.000 1.177 228 A CA 1.768 53.864 52.037 0.097 0.000 0.636 228 A CB -1.744 17.296 19.000 0.065 0.000 0.815 228 A HN 0.190 nan 8.150 nan 0.000 0.449 229 L N -1.189 120.027 121.223 -0.012 0.000 2.021 229 L HA -0.190 4.147 4.340 -0.004 0.000 0.215 229 L C 2.034 178.718 176.870 -0.310 0.000 1.074 229 L CA 2.224 56.928 54.840 -0.228 0.000 0.760 229 L CB -0.792 41.016 42.059 -0.419 0.000 0.889 229 L HN 0.370 nan 8.230 nan 0.000 0.433 230 F N -0.393 119.602 119.950 0.075 0.000 2.661 230 F HA -0.018 4.506 4.527 -0.004 0.000 0.298 230 F C 2.392 178.233 175.800 0.069 0.000 1.137 230 F CA 1.072 59.121 58.000 0.080 0.000 1.454 230 F CB -0.564 38.513 39.000 0.128 0.000 1.103 230 F HN 0.161 nan 8.300 nan 0.000 0.577 231 K N 0.735 121.235 120.400 0.166 0.000 2.116 231 K HA 0.019 4.336 4.320 -0.004 0.000 0.203 231 K C 2.005 178.641 176.600 0.060 0.000 1.052 231 K CA 1.104 57.456 56.287 0.107 0.000 0.952 231 K CB -0.086 32.462 32.500 0.080 0.000 0.729 231 K HN 0.200 nan 8.250 nan 0.000 0.446 232 A N 0.627 123.461 122.820 0.024 0.000 2.147 232 A HA 0.177 4.494 4.320 -0.004 0.000 0.211 232 A C 0.800 178.375 177.584 -0.014 0.000 1.160 232 A CA -0.048 51.987 52.037 -0.003 0.000 0.781 232 A CB 0.078 19.063 19.000 -0.025 0.000 0.842 232 A HN 0.250 nan 8.150 nan 0.000 0.475 233 I N -2.304 118.252 120.570 -0.022 0.000 3.076 233 I HA 0.585 4.752 4.170 -0.004 0.000 0.313 233 I C 1.319 177.465 176.117 0.048 0.000 1.053 233 I CA -0.080 61.204 61.300 -0.025 0.000 1.048 233 I CB 1.935 39.857 38.000 -0.130 0.000 1.264 233 I HN -0.009 nan 8.210 nan 0.000 0.498 234 G N 2.176 111.005 108.800 0.049 0.000 3.228 234 G HA2 0.291 4.248 3.960 -0.004 0.000 0.245 234 G HA3 0.291 4.248 3.960 -0.004 0.000 0.245 234 G C -0.203 174.754 174.900 0.095 0.000 1.051 234 G CA 0.086 45.230 45.100 0.073 0.000 0.809 234 G HN 0.316 nan 8.290 nan 0.000 0.531 235 V N 0.708 120.693 119.914 0.118 0.000 2.953 235 V HA 0.617 4.734 4.120 -0.004 0.000 0.304 235 V C 0.563 176.779 176.094 0.204 0.000 1.073 235 V CA -0.347 62.035 62.300 0.136 0.000 1.064 235 V CB 1.180 33.075 31.823 0.121 0.000 1.047 235 V HN 0.346 nan 8.190 nan 0.000 0.478 236 K N 4.563 125.034 120.400 0.118 0.000 2.213 236 K HA 0.673 4.991 4.320 -0.004 0.000 0.270 236 K C -2.160 174.429 176.600 -0.018 0.000 1.002 236 K CA -1.622 54.687 56.287 0.037 0.000 0.868 236 K CB 0.720 33.225 32.500 0.009 0.000 1.093 236 K HN 0.701 nan 8.250 nan 0.000 0.454 237 P HA 0.410 nan 4.420 nan 0.000 0.279 237 P C -2.681 174.478 177.300 -0.236 0.000 1.252 237 P CA -1.457 61.486 63.100 -0.263 0.000 0.811 237 P CB 0.539 31.806 31.700 -0.722 0.000 1.035 238 P HA 0.122 nan 4.420 nan 0.000 0.266 238 P C 0.283 177.477 177.300 -0.176 0.000 1.195 238 P CA 0.145 63.179 63.100 -0.110 0.000 0.768 238 P CB 1.179 32.845 31.700 -0.057 0.000 0.838 239 R N 1.326 121.736 120.500 -0.151 0.000 2.167 239 R HA 0.267 4.605 4.340 -0.004 0.000 0.201 239 R C 1.116 177.287 176.300 -0.214 0.000 1.024 239 R CA 0.458 56.452 56.100 -0.178 0.000 1.053 239 R CB 0.340 30.558 30.300 -0.137 0.000 0.987 239 R HN 0.578 nan 8.270 nan 0.000 0.493 240 G N 0.937 109.594 108.800 -0.237 0.000 2.687 240 G HA2 0.592 4.549 3.960 -0.004 0.000 0.301 240 G HA3 0.592 4.549 3.960 -0.004 0.000 0.301 240 G C -1.031 173.830 174.900 -0.065 0.000 1.416 240 G CA -0.523 44.337 45.100 -0.400 0.000 1.005 240 G HN -0.046 nan 8.290 nan 0.000 0.509 241 I N 2.273 122.901 120.570 0.096 0.000 2.389 241 I HA 0.287 4.454 4.170 -0.004 0.000 0.288 241 I C -0.858 175.431 176.117 0.287 0.000 0.999 241 I CA -0.811 60.586 61.300 0.162 0.000 1.129 241 I CB 1.965 40.024 38.000 0.098 0.000 1.288 241 I HN 0.176 nan 8.210 nan 0.000 0.444 242 L N 7.759 129.062 121.223 0.135 0.000 2.295 242 L HA 0.490 4.828 4.340 -0.004 0.000 0.285 242 L C -0.915 175.780 176.870 -0.292 0.000 1.035 242 L CA -0.469 54.298 54.840 -0.122 0.000 0.806 242 L CB 1.272 43.143 42.059 -0.313 0.000 1.214 242 L HN 0.357 nan 8.230 nan 0.000 0.426 243 L N 6.281 127.392 121.223 -0.188 0.000 2.280 243 L HA 0.426 4.764 4.340 -0.004 0.000 0.287 243 L C -0.892 175.956 176.870 -0.037 0.000 1.023 243 L CA -0.239 54.542 54.840 -0.099 0.000 0.819 243 L CB 0.822 42.942 42.059 0.102 0.000 1.212 243 L HN 0.353 nan 8.230 nan 0.000 0.420 244 Y N 1.838 122.159 120.300 0.035 0.000 2.361 244 Y HA 0.815 5.363 4.550 -0.003 0.000 0.332 244 Y C 0.891 176.805 175.900 0.023 0.000 1.101 244 Y CA -1.260 56.849 58.100 0.016 0.000 1.137 244 Y CB 1.917 40.380 38.460 0.005 0.000 1.207 244 Y HN 0.634 nan 8.280 nan 0.000 0.463 245 G N 3.103 112.021 108.800 0.197 0.000 2.358 245 G HA2 0.250 4.208 3.960 -0.004 0.000 0.303 245 G HA3 0.250 4.208 3.960 -0.004 0.000 0.303 245 G C -3.397 171.546 174.900 0.072 0.000 1.537 245 G CA -1.245 43.919 45.100 0.108 0.000 0.928 245 G HN 0.305 nan 8.290 nan 0.000 0.656 246 P HA 0.356 nan 4.420 nan 0.000 0.274 246 P C -2.635 174.686 177.300 0.037 0.000 1.260 246 P CA -1.049 62.068 63.100 0.028 0.000 0.793 246 P CB -0.128 31.579 31.700 0.012 0.000 1.048 247 P HA 0.072 nan 4.420 nan 0.000 0.269 247 P C 0.741 178.058 177.300 0.029 0.000 1.215 247 P CA 1.127 64.246 63.100 0.032 0.000 0.780 247 P CB -0.267 31.444 31.700 0.019 0.000 0.898 248 G N 1.364 110.186 108.800 0.037 0.000 2.249 248 G HA2 -0.270 3.687 3.960 -0.004 0.000 0.273 248 G HA3 -0.270 3.687 3.960 -0.004 0.000 0.273 248 G C 0.883 175.804 174.900 0.035 0.000 1.036 248 G CA 0.565 45.684 45.100 0.031 0.000 0.824 248 G HN 0.540 nan 8.290 nan 0.000 0.504 249 T N -0.765 113.817 114.554 0.046 0.000 3.065 249 T HA 0.418 4.765 4.350 -0.004 0.000 0.252 249 T C 2.015 176.742 174.700 0.045 0.000 1.099 249 T CA 1.829 63.957 62.100 0.047 0.000 1.063 249 T CB -0.211 68.689 68.868 0.054 0.000 0.948 249 T HN 2.035 nan 8.240 nan 0.000 0.506 250 G N 1.700 110.527 108.800 0.044 0.000 2.134 250 G HA2 -0.212 3.746 3.960 -0.004 0.000 0.209 250 G HA3 -0.212 3.746 3.960 -0.004 0.000 0.209 250 G C 0.891 175.793 174.900 0.004 0.000 0.993 250 G CA 0.403 45.520 45.100 0.028 0.000 0.669 250 G HN 0.450 nan 8.290 nan 0.000 0.519 251 K N -0.305 120.116 120.400 0.035 0.000 2.032 251 K HA -0.104 4.214 4.320 -0.004 0.000 0.209 251 K C 2.509 179.016 176.600 -0.155 0.000 1.048 251 K CA 1.906 58.213 56.287 0.033 0.000 0.927 251 K CB -0.379 32.228 32.500 0.178 0.000 0.712 251 K HN 0.355 nan 8.250 nan 0.000 0.441 252 T N 2.455 116.931 114.554 -0.130 0.000 2.746 252 T HA -0.109 4.239 4.350 -0.004 0.000 0.267 252 T C 1.821 176.331 174.700 -0.318 0.000 1.039 252 T CA 0.856 62.739 62.100 -0.360 0.000 1.142 252 T CB -0.210 68.659 68.868 0.002 0.000 0.866 252 T HN 0.189 nan 8.240 nan 0.000 0.444 253 L N 0.472 121.601 121.223 -0.156 0.000 2.012 253 L HA -0.090 4.247 4.340 -0.004 0.000 0.210 253 L C 2.317 179.097 176.870 -0.150 0.000 1.073 253 L CA 1.534 56.297 54.840 -0.129 0.000 0.748 253 L CB -0.341 41.692 42.059 -0.043 0.000 0.891 253 L HN 0.288 nan 8.230 nan 0.000 0.431 254 I N -0.082 120.412 120.570 -0.126 0.000 2.127 254 I HA -0.314 3.853 4.170 -0.004 0.000 0.241 254 I C 2.775 178.818 176.117 -0.123 0.000 1.075 254 I CA 1.318 62.568 61.300 -0.083 0.000 1.334 254 I CB -0.503 37.461 38.000 -0.060 0.000 1.040 254 I HN 0.332 nan 8.210 nan 0.000 0.405 255 A N 0.371 123.033 122.820 -0.263 0.000 1.933 255 A HA -0.235 4.083 4.320 -0.004 0.000 0.218 255 A C 2.443 179.856 177.584 -0.285 0.000 1.175 255 A CA 1.576 53.466 52.037 -0.245 0.000 0.628 255 A CB -0.620 18.045 19.000 -0.558 0.000 0.814 255 A HN 0.328 nan 8.150 nan 0.000 0.444 256 R N -0.602 119.587 120.500 -0.517 0.000 2.092 256 R HA -0.061 4.276 4.340 -0.004 0.000 0.231 256 R C 2.309 178.291 176.300 -0.529 0.000 1.119 256 R CA 1.195 56.759 56.100 -0.893 0.000 0.970 256 R CB -0.305 29.555 30.300 -0.734 0.000 0.864 256 R HN 0.485 nan 8.270 nan 0.000 0.440 257 A N 0.208 122.859 122.820 -0.283 0.000 1.855 257 A HA -0.093 4.225 4.320 -0.004 0.000 0.215 257 A C 2.217 179.706 177.584 -0.159 0.000 1.191 257 A CA 1.387 53.309 52.037 -0.192 0.000 0.613 257 A CB -0.681 18.314 19.000 -0.009 0.000 0.829 257 A HN 0.179 nan 8.150 nan 0.000 0.442 258 V N 0.189 120.152 119.914 0.081 0.000 2.324 258 V HA -0.332 3.786 4.120 -0.004 0.000 0.250 258 V C 3.021 179.120 176.094 0.008 0.000 1.060 258 V CA 2.183 64.596 62.300 0.189 0.000 1.042 258 V CB -1.403 30.521 31.823 0.169 0.000 0.650 258 V HN 0.645 nan 8.190 nan 0.000 0.450 259 A N 0.464 123.245 122.820 -0.066 0.000 1.835 259 A HA -0.236 4.081 4.320 -0.004 0.000 0.215 259 A C 2.096 179.617 177.584 -0.106 0.000 1.199 259 A CA 2.085 54.092 52.037 -0.050 0.000 0.615 259 A CB -0.812 18.152 19.000 -0.060 0.000 0.838 259 A HN 0.583 nan 8.150 nan 0.000 0.444 260 N N -0.134 118.443 118.700 -0.205 0.000 2.018 260 N HA -0.211 4.527 4.740 -0.004 0.000 0.196 260 N C 1.633 177.031 175.510 -0.186 0.000 1.043 260 N CA 1.841 54.778 53.050 -0.188 0.000 0.856 260 N CB -0.707 37.640 38.487 -0.233 0.000 1.042 260 N HN 0.592 nan 8.380 nan 0.000 0.423 261 E N -0.186 119.835 120.200 -0.298 0.000 2.273 261 E HA -0.116 4.232 4.350 -0.004 0.000 0.198 261 E C 1.008 177.496 176.600 -0.187 0.000 1.002 261 E CA 1.343 57.511 56.400 -0.387 0.000 0.828 261 E CB -0.163 28.958 29.700 -0.965 0.000 0.747 261 E HN 0.578 nan 8.360 nan 0.000 0.491 262 T N -4.651 109.844 114.554 -0.098 0.000 3.174 262 T HA 0.376 4.723 4.350 -0.004 0.000 0.269 262 T C 1.325 176.015 174.700 -0.016 0.000 1.017 262 T CA 0.184 62.267 62.100 -0.029 0.000 0.899 262 T CB 0.425 69.304 68.868 0.018 0.000 1.077 262 T HN 0.197 nan 8.240 nan 0.000 0.552 263 G N 1.441 110.225 108.800 -0.026 0.000 2.200 263 G HA2 -0.173 3.785 3.960 -0.004 0.000 0.268 263 G HA3 -0.173 3.785 3.960 -0.004 0.000 0.268 263 G C 0.488 175.418 174.900 0.049 0.000 0.986 263 G CA 0.128 45.231 45.100 0.005 0.000 0.677 263 G HN 1.295 nan 8.290 nan 0.000 0.532 264 A N -0.450 122.403 122.820 0.056 0.000 2.425 264 A HA 0.594 4.912 4.320 -0.004 0.000 0.242 264 A C 0.138 177.831 177.584 0.181 0.000 1.077 264 A CA 0.009 52.115 52.037 0.114 0.000 0.781 264 A CB 0.357 19.419 19.000 0.103 0.000 1.020 264 A HN 1.341 nan 8.150 nan 0.000 0.494 265 F N 1.453 121.459 119.950 0.094 0.000 2.412 265 F HA 0.561 5.085 4.527 -0.004 0.000 0.348 265 F C -0.707 175.225 175.800 0.220 0.000 1.102 265 F CA -0.962 57.114 58.000 0.126 0.000 1.196 265 F CB 0.483 39.534 39.000 0.086 0.000 1.144 265 F HN 0.431 nan 8.300 nan 0.000 0.541 266 F N 7.247 126.676 119.950 -0.868 0.000 2.508 266 F HA 0.584 5.109 4.527 -0.005 0.000 0.325 266 F C -1.930 173.404 175.800 -0.776 0.000 1.090 266 F CA -1.311 56.322 58.000 -0.611 0.000 0.945 266 F CB 1.348 40.160 39.000 -0.313 0.000 1.156 266 F HN 0.374 nan 8.300 nan 0.000 0.463 267 F N 7.569 126.837 119.950 -1.137 0.000 2.617 267 F HA 0.494 5.018 4.527 -0.005 0.000 0.325 267 F C -2.082 173.254 175.800 -0.773 0.000 1.179 267 F CA -0.960 56.598 58.000 -0.737 0.000 0.965 267 F CB 1.145 39.911 39.000 -0.391 0.000 1.232 267 F HN 0.398 nan 8.300 nan 0.000 0.461 268 L N 7.302 128.020 121.223 -0.841 0.000 2.292 268 L HA 0.668 5.005 4.340 -0.004 0.000 0.284 268 L C -1.233 175.496 176.870 -0.235 0.000 1.065 268 L CA -0.124 54.472 54.840 -0.406 0.000 0.806 268 L CB 0.788 42.766 42.059 -0.135 0.000 1.175 268 L HN 0.542 nan 8.230 nan 0.000 0.431 269 I N 5.276 125.836 120.570 -0.017 0.000 2.509 269 I HA 0.378 4.545 4.170 -0.004 0.000 0.293 269 I C -0.560 175.559 176.117 0.003 0.000 1.020 269 I CA -0.575 60.765 61.300 0.067 0.000 1.088 269 I CB 1.777 39.872 38.000 0.159 0.000 1.267 269 I HN 0.661 nan 8.210 nan 0.000 0.430 270 N N 4.000 122.709 118.700 0.015 0.000 2.399 270 N HA 0.236 4.974 4.740 -0.004 0.000 0.280 270 N C 0.725 176.238 175.510 0.004 0.000 1.008 270 N CA -0.204 52.848 53.050 0.003 0.000 0.894 270 N CB 2.304 40.800 38.487 0.017 0.000 1.273 270 N HN 0.809 nan 8.380 nan 0.000 0.486 271 G N 4.637 113.429 108.800 -0.013 0.000 2.672 271 G HA2 -0.225 3.733 3.960 -0.004 0.000 0.218 271 G HA3 -0.225 3.733 3.960 -0.004 0.000 0.218 271 G C -0.979 173.922 174.900 0.002 0.000 1.238 271 G CA 0.935 46.030 45.100 -0.008 0.000 0.791 271 G HN 0.552 nan 8.290 nan 0.000 0.606 272 P HA -0.176 nan 4.420 nan 0.000 0.218 272 P C 1.632 178.937 177.300 0.010 0.000 1.154 272 P CA 1.920 65.023 63.100 0.005 0.000 0.872 272 P CB -0.061 31.643 31.700 0.007 0.000 0.790 273 E N -0.497 119.711 120.200 0.013 0.000 2.051 273 E HA -0.180 4.167 4.350 -0.004 0.000 0.192 273 E C 1.906 178.520 176.600 0.023 0.000 0.991 273 E CA 1.462 57.873 56.400 0.018 0.000 0.799 273 E CB -1.035 28.677 29.700 0.020 0.000 0.748 273 E HN 0.039 nan 8.360 nan 0.000 0.449 274 I N 0.518 121.104 120.570 0.027 0.000 2.202 274 I HA -0.145 4.022 4.170 -0.004 0.000 0.242 274 I C 1.814 177.942 176.117 0.018 0.000 1.091 274 I CA 1.013 62.331 61.300 0.031 0.000 1.368 274 I CB -0.834 37.187 38.000 0.035 0.000 1.058 274 I HN 0.318 nan 8.210 nan 0.000 0.410 275 M N 0.647 120.254 119.600 0.011 0.000 2.776 275 M HA -0.031 4.446 4.480 -0.004 0.000 0.233 275 M C 1.714 178.017 176.300 0.006 0.000 1.078 275 M CA 0.648 55.952 55.300 0.006 0.000 1.058 275 M CB -1.553 31.048 32.600 0.001 0.000 1.611 275 M HN 0.320 nan 8.290 nan 0.000 0.541 276 S N -2.135 113.570 115.700 0.009 0.000 2.578 276 S HA 0.191 4.659 4.470 -0.004 0.000 0.228 276 S C 0.717 175.323 174.600 0.010 0.000 1.022 276 S CA -0.544 57.662 58.200 0.009 0.000 0.967 276 S CB 0.909 64.115 63.200 0.010 0.000 0.914 276 S HN 0.131 nan 8.310 nan 0.000 0.515 277 K N 1.874 122.281 120.400 0.012 0.000 2.138 277 K HA 0.399 4.716 4.320 -0.004 0.000 0.251 277 K C 0.324 176.929 176.600 0.008 0.000 1.015 277 K CA -0.430 55.865 56.287 0.013 0.000 0.917 277 K CB 0.459 32.969 32.500 0.017 0.000 1.021 277 K HN 0.298 nan 8.250 nan 0.000 0.485 278 L N 1.140 122.368 121.223 0.008 0.000 2.473 278 L HA 0.093 4.430 4.340 -0.004 0.000 0.268 278 L C 0.792 177.664 176.870 0.003 0.000 1.215 278 L CA -0.547 54.296 54.840 0.005 0.000 0.823 278 L CB 0.082 42.144 42.059 0.005 0.000 1.099 278 L HN 0.621 nan 8.230 nan 0.000 0.483 279 A N 1.369 124.189 122.820 0.001 0.000 2.546 279 A HA 0.378 4.695 4.320 -0.004 0.000 0.243 279 A C 1.221 178.804 177.584 -0.002 0.000 1.063 279 A CA 0.672 52.708 52.037 -0.002 0.000 0.757 279 A CB -0.447 18.551 19.000 -0.003 0.000 0.991 279 A HN 1.106 nan 8.150 nan 0.000 0.503 280 G N 1.477 110.274 108.800 -0.005 0.000 2.579 280 G HA2 -0.358 3.599 3.960 -0.004 0.000 0.222 280 G HA3 -0.358 3.599 3.960 -0.004 0.000 0.222 280 G C 1.167 176.065 174.900 -0.003 0.000 1.201 280 G CA 0.902 45.998 45.100 -0.006 0.000 0.710 280 G HN 0.937 nan 8.290 nan 0.000 0.516 281 E N 0.766 120.967 120.200 0.002 0.000 2.204 281 E HA -0.042 4.306 4.350 -0.004 0.000 0.195 281 E C 2.433 179.039 176.600 0.010 0.000 0.990 281 E CA 1.644 58.048 56.400 0.007 0.000 0.821 281 E CB -0.207 29.498 29.700 0.009 0.000 0.750 281 E HN 0.518 nan 8.360 nan 0.000 0.477 282 S N 0.135 115.839 115.700 0.006 0.000 2.357 282 S HA -0.148 4.320 4.470 -0.004 0.000 0.221 282 S C 1.642 176.244 174.600 0.003 0.000 1.031 282 S CA 1.393 59.598 58.200 0.008 0.000 0.982 282 S CB -0.059 63.144 63.200 0.004 0.000 0.853 282 S HN 0.263 nan 8.310 nan 0.000 0.458 283 E N 0.863 121.057 120.200 -0.009 0.000 2.106 283 E HA -0.028 4.319 4.350 -0.004 0.000 0.192 283 E C 2.230 178.816 176.600 -0.024 0.000 0.984 283 E CA 1.029 57.414 56.400 -0.026 0.000 0.806 283 E CB -0.439 29.240 29.700 -0.034 0.000 0.750 283 E HN 0.423 nan 8.360 nan 0.000 0.458 284 S N 0.165 115.858 115.700 -0.012 0.000 2.402 284 S HA -0.235 4.233 4.470 -0.004 0.000 0.233 284 S C 1.700 176.302 174.600 0.004 0.000 1.030 284 S CA 1.755 59.951 58.200 -0.007 0.000 1.003 284 S CB -0.335 62.865 63.200 0.001 0.000 0.813 284 S HN 0.304 nan 8.310 nan 0.000 0.477 285 N N 0.179 118.890 118.700 0.020 0.000 2.171 285 N HA 0.063 4.800 4.740 -0.004 0.000 0.184 285 N C 1.802 177.344 175.510 0.053 0.000 1.021 285 N CA 1.156 54.236 53.050 0.049 0.000 0.854 285 N CB -0.162 38.365 38.487 0.066 0.000 0.994 285 N HN 0.314 nan 8.380 nan 0.000 0.426 286 L N 1.169 122.409 121.223 0.028 0.000 2.013 286 L HA -0.268 4.069 4.340 -0.004 0.000 0.212 286 L C 3.118 179.982 176.870 -0.010 0.000 1.073 286 L CA 1.703 56.555 54.840 0.020 0.000 0.753 286 L CB -0.663 41.358 42.059 -0.064 0.000 0.890 286 L HN 0.321 nan 8.230 nan 0.000 0.432 287 R N 0.598 121.061 120.500 -0.061 0.000 2.073 287 R HA -0.180 4.158 4.340 -0.004 0.000 0.234 287 R C 2.465 178.759 176.300 -0.009 0.000 1.134 287 R CA 2.172 58.235 56.100 -0.063 0.000 0.952 287 R CB -1.678 28.582 30.300 -0.066 0.000 0.850 287 R HN 0.461 nan 8.270 nan 0.000 0.433 288 K N 0.477 120.870 120.400 -0.010 0.000 2.152 288 K HA 0.222 4.540 4.320 -0.004 0.000 0.206 288 K C 2.624 179.169 176.600 -0.092 0.000 1.048 288 K CA 1.905 58.181 56.287 -0.019 0.000 0.933 288 K CB -1.071 31.438 32.500 0.014 0.000 0.721 288 K HN 0.842 nan 8.250 nan 0.000 0.447 289 A N -0.042 122.706 122.820 -0.121 0.000 1.840 289 A HA 0.187 4.504 4.320 -0.004 0.000 0.214 289 A C 2.214 179.532 177.584 -0.442 0.000 1.198 289 A CA 1.400 53.129 52.037 -0.513 0.000 0.608 289 A CB -0.490 18.380 19.000 -0.216 0.000 0.839 289 A HN 0.436 nan 8.150 nan 0.000 0.443 290 F N 0.214 119.979 119.950 -0.308 0.000 2.095 290 F HA -0.166 4.358 4.527 -0.004 0.000 0.298 290 F C 2.377 178.069 175.800 -0.181 0.000 1.104 290 F CA 1.821 59.698 58.000 -0.204 0.000 1.232 290 F CB -0.595 38.335 39.000 -0.117 0.000 0.987 290 F HN 0.391 nan 8.300 nan 0.000 0.475 291 E N -0.217 120.011 120.200 0.046 0.000 2.130 291 E HA -0.276 4.072 4.350 -0.004 0.000 0.196 291 E C 2.176 178.734 176.600 -0.069 0.000 0.998 291 E CA 1.506 57.898 56.400 -0.013 0.000 0.806 291 E CB -0.131 29.558 29.700 -0.018 0.000 0.738 291 E HN 0.504 nan 8.360 nan 0.000 0.459 292 E N -0.754 119.366 120.200 -0.133 0.000 2.112 292 E HA -0.090 4.258 4.350 -0.004 0.000 0.190 292 E C 1.919 178.480 176.600 -0.065 0.000 0.979 292 E CA 0.581 56.912 56.400 -0.116 0.000 0.814 292 E CB -0.001 29.630 29.700 -0.115 0.000 0.762 292 E HN 0.289 nan 8.360 nan 0.000 0.460 293 A N 1.167 123.945 122.820 -0.069 0.000 1.978 293 A HA -0.240 4.077 4.320 -0.004 0.000 0.220 293 A C 1.968 179.574 177.584 0.037 0.000 1.170 293 A CA 1.594 53.706 52.037 0.125 0.000 0.636 293 A CB -0.421 18.523 19.000 -0.093 0.000 0.810 293 A HN 0.295 nan 8.150 nan 0.000 0.448 294 E N -0.096 120.073 120.200 -0.052 0.000 2.107 294 E HA -0.162 4.185 4.350 -0.004 0.000 0.191 294 E C 1.863 178.414 176.600 -0.082 0.000 0.982 294 E CA 1.056 57.421 56.400 -0.059 0.000 0.809 294 E CB -0.053 29.614 29.700 -0.055 0.000 0.756 294 E HN 0.661 nan 8.360 nan 0.000 0.459 295 K N 0.349 120.683 120.400 -0.109 0.000 2.074 295 K HA -0.155 4.163 4.320 -0.004 0.000 0.209 295 K C 1.122 177.606 176.600 -0.194 0.000 1.048 295 K CA 1.676 57.881 56.287 -0.137 0.000 0.926 295 K CB -0.173 32.238 32.500 -0.149 0.000 0.713 295 K HN 0.072 nan 8.250 nan 0.000 0.444 296 N N 0.174 118.684 118.700 -0.318 0.000 2.251 296 N HA 0.152 4.890 4.740 -0.004 0.000 0.217 296 N C -0.620 174.812 175.510 -0.130 0.000 1.124 296 N CA -0.109 52.696 53.050 -0.409 0.000 0.843 296 N CB 0.800 38.570 38.487 -1.194 0.000 1.024 296 N HN 0.164 nan 8.380 nan 0.000 0.501 297 A N 1.363 124.160 122.820 -0.037 0.000 2.492 297 A HA 0.263 4.580 4.320 -0.004 0.000 0.236 297 A C -1.959 175.647 177.584 0.036 0.000 1.078 297 A CA -0.685 51.375 52.037 0.039 0.000 0.773 297 A CB -0.281 18.720 19.000 0.002 0.000 1.023 297 A HN 0.065 nan 8.150 nan 0.000 0.504 298 P HA 0.391 nan 4.420 nan 0.000 0.268 298 P C -0.455 176.937 177.300 0.152 0.000 1.204 298 P CA 0.703 63.857 63.100 0.091 0.000 0.768 298 P CB 0.886 32.635 31.700 0.083 0.000 0.842 299 A N 3.327 126.239 122.820 0.152 0.000 2.566 299 A HA 0.772 5.089 4.320 -0.004 0.000 0.292 299 A C -1.277 176.372 177.584 0.108 0.000 1.112 299 A CA -0.629 51.538 52.037 0.217 0.000 0.707 299 A CB 1.244 20.482 19.000 0.397 0.000 1.302 299 A HN 0.426 nan 8.150 nan 0.000 0.409 300 I N 1.403 122.025 120.570 0.085 0.000 2.418 300 I HA 0.355 4.522 4.170 -0.004 0.000 0.287 300 I C -1.030 175.039 176.117 -0.081 0.000 1.008 300 I CA -0.280 61.058 61.300 0.064 0.000 1.104 300 I CB 1.629 39.758 38.000 0.215 0.000 1.264 300 I HN 0.471 nan 8.210 nan 0.000 0.438 301 I N 6.305 126.809 120.570 -0.111 0.000 2.312 301 I HA 0.239 4.406 4.170 -0.004 0.000 0.290 301 I C -0.770 175.328 176.117 -0.032 0.000 1.008 301 I CA -0.443 60.751 61.300 -0.178 0.000 1.226 301 I CB 1.063 38.852 38.000 -0.352 0.000 1.371 301 I HN 0.391 nan 8.210 nan 0.000 0.468 302 F N 8.287 128.084 119.950 -0.255 0.000 2.361 302 F HA 0.531 5.056 4.527 -0.004 0.000 0.364 302 F C -0.197 175.596 175.800 -0.011 0.000 1.117 302 F CA -0.772 57.185 58.000 -0.072 0.000 1.071 302 F CB 0.695 39.697 39.000 0.004 0.000 1.188 302 F HN 0.220 nan 8.300 nan 0.000 0.464 303 I N 6.604 126.864 120.570 -0.516 0.000 2.325 303 I HA 0.096 4.263 4.170 -0.004 0.000 0.291 303 I C 0.728 176.366 176.117 -0.799 0.000 1.019 303 I CA -0.272 60.794 61.300 -0.390 0.000 1.302 303 I CB 0.976 38.897 38.000 -0.131 0.000 1.401 303 I HN 0.607 nan 8.210 nan 0.000 0.485 304 D N 4.622 124.733 120.400 -0.482 0.000 2.074 304 D HA -0.134 4.503 4.640 -0.004 0.000 0.221 304 D C 0.910 177.088 176.300 -0.203 0.000 0.972 304 D CA 1.555 55.357 54.000 -0.331 0.000 0.901 304 D CB 0.313 41.109 40.800 -0.007 0.000 1.047 304 D HN 0.533 nan 8.370 nan 0.000 0.453 305 E N 0.375 120.521 120.200 -0.090 0.000 2.303 305 E HA 0.072 4.420 4.350 -0.004 0.000 0.211 305 E C 1.316 177.869 176.600 -0.077 0.000 1.223 305 E CA -0.357 56.009 56.400 -0.057 0.000 1.344 305 E CB 0.095 29.784 29.700 -0.018 0.000 1.299 305 E HN 0.158 nan 8.360 nan 0.000 0.441 306 L N 2.175 123.320 121.223 -0.131 0.000 2.353 306 L HA -0.393 3.945 4.340 -0.004 0.000 0.232 306 L C 1.619 178.437 176.870 -0.086 0.000 1.132 306 L CA 2.764 57.526 54.840 -0.130 0.000 0.857 306 L CB -0.550 41.379 42.059 -0.217 0.000 0.941 306 L HN 0.401 nan 8.230 nan 0.000 0.451 307 D N -1.178 119.180 120.400 -0.071 0.000 2.384 307 D HA -0.085 4.552 4.640 -0.004 0.000 0.222 307 D C 1.680 177.959 176.300 -0.035 0.000 0.976 307 D CA 1.020 54.991 54.000 -0.049 0.000 0.915 307 D CB -0.347 40.431 40.800 -0.037 0.000 0.896 307 D HN 0.527 nan 8.370 nan 0.000 0.523 308 A N -0.267 122.533 122.820 -0.034 0.000 2.208 308 A HA 0.233 4.550 4.320 -0.004 0.000 0.209 308 A C 1.979 179.551 177.584 -0.020 0.000 1.161 308 A CA 0.391 52.414 52.037 -0.023 0.000 0.782 308 A CB -0.306 18.683 19.000 -0.019 0.000 0.816 308 A HN 0.389 nan 8.150 nan 0.000 0.477 309 I N -2.389 118.165 120.570 -0.026 0.000 4.197 309 I HA 0.226 4.394 4.170 -0.004 0.000 0.307 309 I C 0.917 177.022 176.117 -0.020 0.000 1.236 309 I CA 0.543 61.831 61.300 -0.019 0.000 1.321 309 I CB 0.618 38.610 38.000 -0.014 0.000 1.309 309 I HN 0.162 nan 8.210 nan 0.000 0.450 310 A N 2.579 125.381 122.820 -0.029 0.000 2.709 310 A HA 0.555 4.872 4.320 -0.004 0.000 0.332 310 A C -2.303 175.263 177.584 -0.030 0.000 1.241 310 A CA -0.927 51.094 52.037 -0.027 0.000 0.782 310 A CB 0.268 19.252 19.000 -0.026 0.000 1.109 310 A HN 0.016 nan 8.150 nan 0.000 0.472 311 P HA 0.100 nan 4.420 nan 0.000 0.279 311 P C 1.077 178.366 177.300 -0.018 0.000 1.237 311 P CA -0.010 63.076 63.100 -0.023 0.000 0.888 311 P CB 0.437 32.124 31.700 -0.022 0.000 1.324 312 K N 1.055 121.447 120.400 -0.014 0.000 2.859 312 K HA -0.396 3.921 4.320 -0.004 0.000 0.200 312 K C 2.148 178.742 176.600 -0.010 0.000 0.923 312 K CA 3.586 59.867 56.287 -0.010 0.000 0.831 312 K CB -0.992 31.504 32.500 -0.007 0.000 1.414 312 K HN -0.030 nan 8.250 nan 0.000 0.535 313 R N 0.213 120.705 120.500 -0.012 0.000 2.307 313 R HA -0.297 4.040 4.340 -0.004 0.000 0.224 313 R C 2.219 178.513 176.300 -0.011 0.000 1.106 313 R CA 2.764 58.856 56.100 -0.012 0.000 0.840 313 R CB -1.496 28.794 30.300 -0.017 0.000 0.952 313 R HN 0.688 nan 8.270 nan 0.000 0.401 314 E N -2.898 117.295 120.200 -0.012 0.000 2.576 314 E HA 0.253 4.600 4.350 -0.004 0.000 0.214 314 E C 2.003 178.597 176.600 -0.011 0.000 0.859 314 E CA 0.763 57.157 56.400 -0.011 0.000 1.399 314 E CB 0.856 30.549 29.700 -0.012 0.000 1.374 314 E HN 0.605 nan 8.360 nan 0.000 0.718 315 K N 0.549 120.942 120.400 -0.013 0.000 2.444 315 K HA 0.297 4.615 4.320 -0.004 0.000 0.193 315 K C 0.883 177.476 176.600 -0.012 0.000 1.024 315 K CA 1.068 57.347 56.287 -0.013 0.000 1.077 315 K CB -0.958 31.533 32.500 -0.015 0.000 0.833 315 K HN 0.243 nan 8.250 nan 0.000 0.517 316 T N 0.066 114.614 114.554 -0.011 0.000 2.869 316 T HA 0.530 4.877 4.350 -0.004 0.000 0.295 316 T C 0.089 174.785 174.700 -0.008 0.000 0.987 316 T CA 0.371 62.465 62.100 -0.010 0.000 1.109 316 T CB -0.232 68.631 68.868 -0.009 0.000 0.932 316 T HN 1.192 nan 8.240 nan 0.000 0.518 317 H N 0.106 119.171 119.070 -0.008 0.000 3.298 317 H HA 0.665 5.219 4.556 -0.004 0.000 0.328 317 H C -0.159 175.165 175.328 -0.006 0.000 1.278 317 H CA -0.638 55.406 56.048 -0.007 0.000 1.609 317 H CB 0.543 30.301 29.762 -0.007 0.000 2.082 317 H HN 1.814 nan 8.280 nan 0.000 0.465 318 G N -0.050 108.747 108.800 -0.006 0.000 2.046 318 G HA2 0.563 4.521 3.960 -0.004 0.000 0.245 318 G HA3 0.563 4.521 3.960 -0.004 0.000 0.245 318 G C 0.245 175.141 174.900 -0.006 0.000 1.723 318 G CA 0.426 45.522 45.100 -0.006 0.000 0.909 318 G HN 1.427 nan 8.290 nan 0.000 0.737 319 E N 0.415 120.612 120.200 -0.006 0.000 2.527 319 E HA 0.267 4.615 4.350 -0.004 0.000 0.204 319 E C 1.555 178.151 176.600 -0.007 0.000 1.132 319 E CA 1.801 58.197 56.400 -0.006 0.000 0.905 319 E CB 0.053 29.750 29.700 -0.006 0.000 0.875 319 E HN 1.017 nan 8.360 nan 0.000 0.548 320 V N -0.445 119.464 119.914 -0.008 0.000 3.103 320 V HA -0.012 4.106 4.120 -0.004 0.000 0.229 320 V C 2.130 178.218 176.094 -0.010 0.000 1.304 320 V CA 0.445 62.739 62.300 -0.008 0.000 1.298 320 V CB 0.450 32.269 31.823 -0.007 0.000 1.093 320 V HN 0.443 nan 8.190 nan 0.000 0.489 321 E N 1.479 121.674 120.200 -0.008 0.000 2.070 321 E HA -0.305 4.043 4.350 -0.004 0.000 0.197 321 E C 2.420 179.014 176.600 -0.011 0.000 1.004 321 E CA 2.382 58.777 56.400 -0.009 0.000 0.805 321 E CB -0.274 29.421 29.700 -0.008 0.000 0.744 321 E HN 0.619 nan 8.360 nan 0.000 0.451 322 R N 1.603 122.097 120.500 -0.010 0.000 2.090 322 R HA -0.032 4.306 4.340 -0.004 0.000 0.228 322 R C 2.135 178.427 176.300 -0.013 0.000 1.110 322 R CA 1.607 57.701 56.100 -0.010 0.000 0.973 322 R CB -1.222 29.073 30.300 -0.008 0.000 0.869 322 R HN 0.108 nan 8.270 nan 0.000 0.440 323 R N -0.034 120.458 120.500 -0.014 0.000 2.193 323 R HA 0.025 4.363 4.340 -0.004 0.000 0.229 323 R C 2.010 178.296 176.300 -0.024 0.000 1.110 323 R CA 1.497 57.587 56.100 -0.017 0.000 0.988 323 R CB -0.407 29.883 30.300 -0.016 0.000 0.871 323 R HN 0.564 nan 8.270 nan 0.000 0.458 324 I N -0.659 119.898 120.570 -0.022 0.000 2.270 324 I HA -0.205 3.963 4.170 -0.004 0.000 0.239 324 I C 2.186 178.285 176.117 -0.030 0.000 1.080 324 I CA 0.633 61.917 61.300 -0.027 0.000 1.383 324 I CB -0.406 37.583 38.000 -0.019 0.000 1.097 324 I HN -0.041 nan 8.210 nan 0.000 0.420 325 V N 0.795 120.697 119.914 -0.020 0.000 2.222 325 V HA -0.380 3.737 4.120 -0.004 0.000 0.252 325 V C 2.606 178.687 176.094 -0.021 0.000 1.060 325 V CA 2.519 64.810 62.300 -0.015 0.000 1.027 325 V CB -0.932 30.886 31.823 -0.009 0.000 0.644 325 V HN 0.391 nan 8.190 nan 0.000 0.448 326 S N -0.902 114.785 115.700 -0.020 0.000 2.389 326 S HA -0.389 4.078 4.470 -0.004 0.000 0.231 326 S C 2.014 176.588 174.600 -0.044 0.000 1.052 326 S CA 2.262 60.448 58.200 -0.024 0.000 1.053 326 S CB -0.460 62.727 63.200 -0.021 0.000 0.886 326 S HN 0.684 nan 8.310 nan 0.000 0.456 327 Q N 0.919 120.685 119.800 -0.057 0.000 2.084 327 Q HA -0.075 4.263 4.340 -0.004 0.000 0.202 327 Q C 2.000 177.913 176.000 -0.145 0.000 0.978 327 Q CA 1.425 57.172 55.803 -0.093 0.000 0.844 327 Q CB -0.668 28.019 28.738 -0.086 0.000 0.898 327 Q HN 0.477 nan 8.270 nan 0.000 0.426 328 L N -0.419 120.735 121.223 -0.115 0.000 2.056 328 L HA -0.068 4.269 4.340 -0.004 0.000 0.207 328 L C 2.044 178.860 176.870 -0.089 0.000 1.078 328 L CA 1.590 56.352 54.840 -0.131 0.000 0.749 328 L CB -0.634 41.411 42.059 -0.023 0.000 0.901 328 L HN 0.378 nan 8.230 nan 0.000 0.433 329 L N -1.077 120.127 121.223 -0.032 0.000 1.989 329 L HA -0.271 4.066 4.340 -0.004 0.000 0.211 329 L C 2.394 179.243 176.870 -0.034 0.000 1.071 329 L CA 2.066 56.906 54.840 -0.001 0.000 0.749 329 L CB -1.305 40.759 42.059 0.009 0.000 0.890 329 L HN 0.294 nan 8.230 nan 0.000 0.431 330 T N 0.485 115.001 114.554 -0.063 0.000 2.635 330 T HA -0.243 4.104 4.350 -0.004 0.000 0.267 330 T C 1.973 176.608 174.700 -0.109 0.000 1.040 330 T CA 1.538 63.596 62.100 -0.071 0.000 1.156 330 T CB -0.454 68.367 68.868 -0.080 0.000 0.863 330 T HN 0.188 nan 8.240 nan 0.000 0.430 331 L N 0.101 121.186 121.223 -0.231 0.000 2.081 331 L HA -0.162 4.176 4.340 -0.004 0.000 0.212 331 L C 2.809 179.593 176.870 -0.143 0.000 1.080 331 L CA 1.014 55.614 54.840 -0.400 0.000 0.754 331 L CB -0.565 40.841 42.059 -1.089 0.000 0.893 331 L HN 0.286 nan 8.230 nan 0.000 0.433 332 M N -0.532 119.039 119.600 -0.048 0.000 2.066 332 M HA -0.223 4.254 4.480 -0.004 0.000 0.259 332 M C 1.964 178.304 176.300 0.065 0.000 1.074 332 M CA 1.772 57.135 55.300 0.105 0.000 1.114 332 M CB -1.252 31.384 32.600 0.060 0.000 1.306 332 M HN 0.217 nan 8.290 nan 0.000 0.411 333 D N 0.026 120.443 120.400 0.029 0.000 2.265 333 D HA -0.102 4.535 4.640 -0.004 0.000 0.208 333 D C 1.885 178.204 176.300 0.031 0.000 0.977 333 D CA 1.424 55.441 54.000 0.029 0.000 0.871 333 D CB -0.495 40.317 40.800 0.020 0.000 0.925 333 D HN 0.518 nan 8.370 nan 0.000 0.485 334 G N 0.300 109.118 108.800 0.030 0.000 2.534 334 G HA2 -0.036 3.921 3.960 -0.004 0.000 0.217 334 G HA3 -0.036 3.921 3.960 -0.004 0.000 0.217 334 G C 1.147 176.079 174.900 0.053 0.000 1.128 334 G CA -0.026 45.093 45.100 0.031 0.000 0.784 334 G HN 0.186 nan 8.290 nan 0.000 0.542 335 L N -1.195 120.077 121.223 0.083 0.000 2.341 335 L HA 0.294 4.632 4.340 -0.004 0.000 0.185 335 L C 0.276 177.175 176.870 0.048 0.000 1.091 335 L CA -0.150 54.732 54.840 0.069 0.000 0.899 335 L CB 0.001 42.112 42.059 0.086 0.000 1.357 335 L HN 0.079 nan 8.230 nan 0.000 0.535 336 K N 0.107 120.552 120.400 0.074 0.000 5.562 336 K HA -0.105 4.212 4.320 -0.004 0.000 0.886 336 K C -0.756 175.756 176.600 -0.147 0.000 2.047 336 K CA 0.300 56.632 56.287 0.076 0.000 1.538 336 K CB -0.700 31.867 32.500 0.113 0.000 2.666 336 K HN 0.604 nan 8.250 nan 0.000 0.211 337 Q N -0.468 119.074 119.800 -0.430 0.000 2.601 337 Q HA 0.722 5.059 4.340 -0.004 0.000 0.356 337 Q C 0.657 176.501 176.000 -0.260 0.000 0.665 337 Q CA 0.191 55.834 55.803 -0.266 0.000 0.968 337 Q CB 0.243 28.852 28.738 -0.214 0.000 1.154 337 Q HN 0.565 nan 8.270 nan 0.000 0.492 338 R N 0.550 120.959 120.500 -0.152 0.000 0.595 338 R HA 0.708 5.045 4.340 -0.004 0.000 0.044 338 R C 0.637 176.899 176.300 -0.062 0.000 0.435 338 R CA 0.820 56.884 56.100 -0.060 0.000 2.175 338 R CB -1.892 28.389 30.300 -0.032 0.000 0.479 338 R HN 0.979 nan 8.270 nan 0.000 0.808 339 A N 1.037 123.849 122.820 -0.012 0.000 2.563 339 A HA 0.189 4.507 4.320 -0.004 0.000 0.256 339 A C 0.114 177.680 177.584 -0.031 0.000 1.056 339 A CA 0.025 52.080 52.037 0.031 0.000 0.775 339 A CB -0.886 18.130 19.000 0.027 0.000 0.973 339 A HN 0.662 nan 8.150 nan 0.000 0.516 340 H N 0.931 119.992 119.070 -0.016 0.000 2.615 340 H HA 0.375 4.928 4.556 -0.004 0.000 0.363 340 H C 0.182 175.478 175.328 -0.053 0.000 1.148 340 H CA 0.999 57.002 56.048 -0.074 0.000 1.401 340 H CB 1.552 31.198 29.762 -0.193 0.000 1.461 340 H HN 0.659 nan 8.280 nan 0.000 0.588 341 V N 3.766 123.740 119.914 0.100 0.000 2.540 341 V HA 0.511 4.628 4.120 -0.004 0.000 0.302 341 V C -0.343 175.774 176.094 0.038 0.000 1.035 341 V CA -0.740 61.585 62.300 0.042 0.000 0.873 341 V CB 1.347 33.152 31.823 -0.031 0.000 0.992 341 V HN 0.545 nan 8.190 nan 0.000 0.428 342 I N 4.801 125.369 120.570 -0.004 0.000 2.525 342 I HA 0.580 4.747 4.170 -0.004 0.000 0.301 342 I C -0.519 175.553 176.117 -0.075 0.000 0.992 342 I CA -1.085 60.188 61.300 -0.045 0.000 1.162 342 I CB 2.293 40.278 38.000 -0.025 0.000 1.332 342 I HN 0.467 nan 8.210 nan 0.000 0.458 343 V N 6.303 126.140 119.914 -0.128 0.000 2.435 343 V HA 0.457 4.574 4.120 -0.004 0.000 0.290 343 V C -0.124 175.995 176.094 0.043 0.000 1.030 343 V CA -0.439 61.786 62.300 -0.124 0.000 0.881 343 V CB 1.603 33.259 31.823 -0.279 0.000 0.983 343 V HN 0.620 nan 8.190 nan 0.000 0.445 344 M N 4.174 123.910 119.600 0.227 0.000 2.321 344 M HA 0.779 5.257 4.480 -0.004 0.000 0.315 344 M C -0.335 176.172 176.300 0.346 0.000 1.052 344 M CA -0.281 55.266 55.300 0.412 0.000 0.936 344 M CB 2.184 35.081 32.600 0.496 0.000 1.639 344 M HN 0.739 nan 8.290 nan 0.000 0.433 345 A N 2.332 125.308 122.820 0.261 0.000 2.386 345 A HA 1.036 5.353 4.320 -0.004 0.000 0.308 345 A C -1.410 176.080 177.584 -0.158 0.000 1.128 345 A CA -0.680 51.230 52.037 -0.212 0.000 0.789 345 A CB 1.643 20.351 19.000 -0.487 0.000 1.325 345 A HN 0.865 nan 8.150 nan 0.000 0.437 346 A N -0.071 122.593 122.820 -0.259 0.000 2.449 346 A HA 0.885 5.202 4.320 -0.004 0.000 0.302 346 A C -0.424 177.142 177.584 -0.029 0.000 1.048 346 A CA -0.227 51.802 52.037 -0.014 0.000 0.708 346 A CB 1.745 20.885 19.000 0.233 0.000 1.274 346 A HN 1.355 nan 8.150 nan 0.000 0.410 347 T N -0.248 114.345 114.554 0.065 0.000 2.739 347 T HA 0.315 4.663 4.350 -0.004 0.000 0.303 347 T C 0.547 175.323 174.700 0.128 0.000 1.389 347 T CA -0.360 61.783 62.100 0.073 0.000 1.001 347 T CB 1.158 70.062 68.868 0.060 0.000 1.436 347 T HN 0.686 nan 8.240 nan 0.000 0.500 348 N N 0.177 118.912 118.700 0.059 0.000 2.354 348 N HA 0.108 4.846 4.740 -0.004 0.000 0.179 348 N C 0.469 175.959 175.510 -0.033 0.000 1.021 348 N CA 0.353 53.421 53.050 0.031 0.000 0.887 348 N CB 0.272 38.757 38.487 -0.002 0.000 0.974 348 N HN 0.456 nan 8.380 nan 0.000 0.437 349 R N -1.555 118.872 120.500 -0.122 0.000 2.765 349 R HA 0.223 4.560 4.340 -0.004 0.000 0.277 349 R C -3.008 172.993 176.300 -0.500 0.000 1.028 349 R CA -1.252 54.581 56.100 -0.445 0.000 0.860 349 R CB 0.824 30.944 30.300 -0.300 0.000 1.270 349 R HN -0.311 nan 8.270 nan 0.000 0.484 350 P HA -0.256 nan 4.420 nan 0.000 0.210 350 P C 0.262 177.467 177.300 -0.158 0.000 1.151 350 P CA 2.174 65.054 63.100 -0.367 0.000 0.949 350 P CB -0.180 31.334 31.700 -0.310 0.000 0.786 351 N N -0.940 117.668 118.700 -0.154 0.000 2.182 351 N HA -0.217 4.520 4.740 -0.004 0.000 0.200 351 N C 1.624 177.092 175.510 -0.070 0.000 0.989 351 N CA 2.154 55.147 53.050 -0.094 0.000 0.907 351 N CB -1.326 37.104 38.487 -0.094 0.000 1.048 351 N HN 0.191 nan 8.380 nan 0.000 0.494 352 S N 0.019 115.673 115.700 -0.077 0.000 2.348 352 S HA -0.034 4.433 4.470 -0.004 0.000 0.221 352 S C 0.951 175.526 174.600 -0.041 0.000 1.033 352 S CA 0.487 58.656 58.200 -0.052 0.000 1.010 352 S CB -0.121 63.051 63.200 -0.047 0.000 0.891 352 S HN 0.179 nan 8.310 nan 0.000 0.442 353 I N 2.791 123.339 120.570 -0.036 0.000 2.836 353 I HA 0.088 4.255 4.170 -0.004 0.000 0.285 353 I C 0.630 176.730 176.117 -0.027 0.000 1.174 353 I CA -0.819 60.459 61.300 -0.036 0.000 1.405 353 I CB -0.103 37.876 38.000 -0.036 0.000 1.385 353 I HN 0.159 nan 8.210 nan 0.000 0.594 354 D N 6.755 127.139 120.400 -0.026 0.000 2.417 354 D HA 0.073 4.711 4.640 -0.004 0.000 0.250 354 D C -1.714 174.584 176.300 -0.002 0.000 1.166 354 D CA -1.597 52.396 54.000 -0.012 0.000 0.881 354 D CB 1.515 42.312 40.800 -0.005 0.000 1.164 354 D HN 0.178 nan 8.370 nan 0.000 0.467 355 P HA -0.129 nan 4.420 nan 0.000 0.218 355 P C 0.880 178.186 177.300 0.009 0.000 1.146 355 P CA 1.331 64.431 63.100 0.000 0.000 0.813 355 P CB 0.184 31.882 31.700 -0.003 0.000 0.778 356 A N -0.530 122.301 122.820 0.019 0.000 1.972 356 A HA -0.159 4.158 4.320 -0.004 0.000 0.219 356 A C 2.063 179.683 177.584 0.059 0.000 1.169 356 A CA 1.270 53.327 52.037 0.033 0.000 0.635 356 A CB -1.588 17.431 19.000 0.032 0.000 0.810 356 A HN 0.164 nan 8.150 nan 0.000 0.446 357 L N -0.864 120.404 121.223 0.075 0.000 2.362 357 L HA -0.144 4.193 4.340 -0.004 0.000 0.219 357 L C 2.581 179.563 176.870 0.186 0.000 1.134 357 L CA 0.548 55.488 54.840 0.167 0.000 0.807 357 L CB -0.430 41.699 42.059 0.116 0.000 0.927 357 L HN 0.307 nan 8.230 nan 0.000 0.447 358 R N 0.102 120.644 120.500 0.071 0.000 2.080 358 R HA 0.045 4.382 4.340 -0.004 0.000 0.222 358 R C 0.647 176.893 176.300 -0.091 0.000 1.107 358 R CA 0.087 56.191 56.100 0.006 0.000 0.980 358 R CB -0.590 29.678 30.300 -0.052 0.000 0.879 358 R HN 0.239 nan 8.270 nan 0.000 0.439 359 R N 2.139 122.596 120.500 -0.073 0.000 3.853 359 R HA -0.177 4.161 4.340 -0.004 0.000 0.254 359 R C 0.462 176.771 176.300 0.015 0.000 0.565 359 R CA 0.283 56.354 56.100 -0.048 0.000 1.000 359 R CB -0.683 29.665 30.300 0.080 0.000 0.943 359 R HN 0.137 nan 8.270 nan 0.000 0.331 360 F N 1.406 121.381 119.950 0.042 0.000 2.757 360 F HA -0.414 4.110 4.527 -0.004 0.000 0.272 360 F C 2.425 178.232 175.800 0.012 0.000 1.291 360 F CA 2.042 60.059 58.000 0.028 0.000 1.576 360 F CB -1.521 37.491 39.000 0.020 0.000 0.729 360 F HN 0.653 nan 8.300 nan 0.000 0.523 361 G N 0.023 108.965 108.800 0.236 0.000 2.689 361 G HA2 -0.152 3.806 3.960 -0.004 0.000 0.216 361 G HA3 -0.152 3.806 3.960 -0.004 0.000 0.216 361 G C 1.171 176.087 174.900 0.026 0.000 1.119 361 G CA 1.391 46.551 45.100 0.100 0.000 0.732 361 G HN 0.405 nan 8.290 nan 0.000 0.576 362 R N -1.439 119.072 120.500 0.019 0.000 1.996 362 R HA 0.423 4.760 4.340 -0.004 0.000 0.120 362 R C -0.217 175.980 176.300 -0.173 0.000 1.829 362 R CA -0.715 55.347 56.100 -0.063 0.000 1.637 362 R CB -0.114 30.219 30.300 0.054 0.000 1.313 362 R HN 0.108 nan 8.270 nan 0.000 0.487 363 F N 2.804 122.755 119.950 0.001 0.000 2.626 363 F HA 0.064 4.589 4.527 -0.003 0.000 0.353 363 F C 0.323 176.095 175.800 -0.047 0.000 1.230 363 F CA -0.249 57.737 58.000 -0.022 0.000 1.298 363 F CB -0.001 38.981 39.000 -0.030 0.000 1.670 363 F HN 0.419 nan 8.300 nan 0.000 0.633 364 D N -1.015 119.411 120.400 0.044 0.000 2.355 364 D HA -0.020 4.617 4.640 -0.004 0.000 0.218 364 D C 0.489 176.804 176.300 0.024 0.000 1.004 364 D CA 0.302 54.313 54.000 0.018 0.000 0.880 364 D CB 0.191 41.019 40.800 0.046 0.000 0.911 364 D HN -0.007 nan 8.370 nan 0.000 0.528 365 R N 0.630 121.151 120.500 0.035 0.000 2.562 365 R HA 0.567 4.905 4.340 -0.004 0.000 0.298 365 R C -0.420 175.879 176.300 -0.001 0.000 0.961 365 R CA -0.510 55.602 56.100 0.020 0.000 0.881 365 R CB 1.407 31.716 30.300 0.014 0.000 1.159 365 R HN 0.188 nan 8.270 nan 0.000 0.450 366 E N 1.044 121.224 120.200 -0.034 0.000 2.266 366 E HA 0.573 4.920 4.350 -0.004 0.000 0.268 366 E C -1.026 175.521 176.600 -0.088 0.000 0.879 366 E CA -1.014 55.306 56.400 -0.133 0.000 0.762 366 E CB 2.984 32.610 29.700 -0.123 0.000 1.199 366 E HN 0.104 nan 8.360 nan 0.000 0.422 367 V N 1.925 121.753 119.914 -0.142 0.000 2.612 367 V HA 0.150 4.267 4.120 -0.004 0.000 0.301 367 V C -1.126 174.964 176.094 -0.008 0.000 1.059 367 V CA -0.886 61.389 62.300 -0.043 0.000 0.886 367 V CB 1.929 33.737 31.823 -0.024 0.000 1.007 367 V HN 0.686 nan 8.190 nan 0.000 0.426 368 D N 4.662 125.108 120.400 0.077 0.000 2.396 368 D HA 0.398 5.036 4.640 -0.004 0.000 0.225 368 D C -0.227 176.126 176.300 0.088 0.000 1.121 368 D CA -0.137 53.949 54.000 0.144 0.000 0.853 368 D CB 0.805 41.702 40.800 0.162 0.000 1.043 368 D HN 0.493 nan 8.370 nan 0.000 0.500 369 I N 4.494 125.117 120.570 0.088 0.000 2.256 369 I HA 0.297 4.464 4.170 -0.004 0.000 0.294 369 I C 1.477 177.630 176.117 0.059 0.000 1.127 369 I CA -0.673 60.663 61.300 0.060 0.000 1.247 369 I CB 0.752 38.785 38.000 0.055 0.000 1.460 369 I HN 0.435 nan 8.210 nan 0.000 0.511 370 G N 6.773 115.602 108.800 0.048 0.000 2.479 370 G HA2 0.309 4.266 3.960 -0.004 0.000 0.275 370 G HA3 0.309 4.266 3.960 -0.004 0.000 0.275 370 G C 0.181 175.103 174.900 0.037 0.000 1.421 370 G CA -0.599 44.525 45.100 0.041 0.000 1.059 370 G HN 0.655 nan 8.290 nan 0.000 0.535 371 I N -1.412 119.178 120.570 0.032 0.000 2.428 371 I HA 0.485 4.652 4.170 -0.004 0.000 0.296 371 I C -2.335 173.802 176.117 0.033 0.000 0.985 371 I CA -2.050 59.271 61.300 0.035 0.000 1.260 371 I CB 1.330 39.351 38.000 0.035 0.000 1.389 371 I HN 0.140 nan 8.210 nan 0.000 0.484 372 P HA 0.041 nan 4.420 nan 0.000 0.270 372 P C -1.067 176.245 177.300 0.020 0.000 1.221 372 P CA -0.001 63.116 63.100 0.029 0.000 0.788 372 P CB 0.353 32.075 31.700 0.036 0.000 0.904 373 D N -0.715 119.689 120.400 0.007 0.000 2.564 373 D HA 0.356 4.993 4.640 -0.004 0.000 0.273 373 D C 1.030 177.317 176.300 -0.022 0.000 1.192 373 D CA -0.547 53.448 54.000 -0.009 0.000 1.080 373 D CB -0.232 40.562 40.800 -0.010 0.000 1.160 373 D HN 0.225 nan 8.370 nan 0.000 0.607 374 A N -0.347 122.446 122.820 -0.045 0.000 1.865 374 A HA -0.170 4.147 4.320 -0.004 0.000 0.217 374 A C 2.135 179.698 177.584 -0.036 0.000 1.191 374 A CA 2.671 54.672 52.037 -0.060 0.000 0.623 374 A CB -1.566 17.387 19.000 -0.078 0.000 0.826 374 A HN 0.654 nan 8.150 nan 0.000 0.444 375 T N -0.171 114.367 114.554 -0.026 0.000 2.720 375 T HA -0.078 4.269 4.350 -0.004 0.000 0.268 375 T C 1.951 176.647 174.700 -0.007 0.000 1.037 375 T CA 1.548 63.638 62.100 -0.017 0.000 1.144 375 T CB -0.744 68.117 68.868 -0.013 0.000 0.864 375 T HN 0.627 nan 8.240 nan 0.000 0.444 376 G N 1.429 110.228 108.800 -0.002 0.000 2.442 376 G HA2 -0.240 3.718 3.960 -0.004 0.000 0.219 376 G HA3 -0.240 3.718 3.960 -0.004 0.000 0.219 376 G C 1.739 176.650 174.900 0.019 0.000 1.141 376 G CA 0.444 45.550 45.100 0.010 0.000 0.763 376 G HN 0.431 nan 8.290 nan 0.000 0.554 377 R N -0.570 119.937 120.500 0.011 0.000 2.073 377 R HA 0.134 4.472 4.340 -0.004 0.000 0.229 377 R C 2.436 178.743 176.300 0.012 0.000 1.120 377 R CA 0.567 56.677 56.100 0.017 0.000 0.967 377 R CB -0.593 29.709 30.300 0.003 0.000 0.862 377 R HN 0.263 nan 8.270 nan 0.000 0.436 378 L N 1.829 123.049 121.223 -0.005 0.000 2.043 378 L HA -0.223 4.114 4.340 -0.004 0.000 0.212 378 L C 1.953 178.827 176.870 0.007 0.000 1.075 378 L CA 1.964 56.798 54.840 -0.011 0.000 0.752 378 L CB -0.674 41.373 42.059 -0.020 0.000 0.891 378 L HN 0.232 nan 8.230 nan 0.000 0.432 379 E N -0.140 120.068 120.200 0.014 0.000 2.023 379 E HA -0.240 4.107 4.350 -0.004 0.000 0.196 379 E C 2.305 178.934 176.600 0.049 0.000 1.003 379 E CA 1.886 58.300 56.400 0.024 0.000 0.809 379 E CB -0.156 29.556 29.700 0.021 0.000 0.755 379 E HN 0.550 nan 8.360 nan 0.000 0.449 380 I N 0.778 121.389 120.570 0.067 0.000 2.194 380 I HA -0.328 3.839 4.170 -0.004 0.000 0.246 380 I C 2.407 178.623 176.117 0.165 0.000 1.093 380 I CA 0.956 62.331 61.300 0.125 0.000 1.355 380 I CB -0.301 37.765 38.000 0.111 0.000 1.046 380 I HN 0.235 nan 8.210 nan 0.000 0.413 381 L N 0.103 121.387 121.223 0.102 0.000 2.012 381 L HA -0.288 4.050 4.340 -0.004 0.000 0.210 381 L C 2.772 179.707 176.870 0.109 0.000 1.073 381 L CA 1.667 56.569 54.840 0.104 0.000 0.748 381 L CB -0.626 41.453 42.059 0.035 0.000 0.891 381 L HN 0.322 nan 8.230 nan 0.000 0.431 382 Q N -0.100 119.736 119.800 0.061 0.000 2.030 382 Q HA -0.245 4.093 4.340 -0.004 0.000 0.204 382 Q C 2.276 178.304 176.000 0.047 0.000 0.986 382 Q CA 1.826 57.655 55.803 0.043 0.000 0.843 382 Q CB -0.312 28.439 28.738 0.021 0.000 0.904 382 Q HN 0.525 nan 8.270 nan 0.000 0.420 383 I N 0.108 120.702 120.570 0.039 0.000 2.151 383 I HA -0.295 3.873 4.170 -0.004 0.000 0.243 383 I C 1.490 177.542 176.117 -0.108 0.000 1.080 383 I CA 1.470 62.747 61.300 -0.038 0.000 1.339 383 I CB -0.364 37.599 38.000 -0.061 0.000 1.039 383 I HN 0.270 nan 8.210 nan 0.000 0.409 384 H N -0.350 118.748 119.070 0.047 0.000 2.547 384 H HA 0.025 4.579 4.556 -0.004 0.000 0.274 384 H C 1.264 176.639 175.328 0.077 0.000 1.024 384 H CA 1.120 57.202 56.048 0.057 0.000 1.155 384 H CB 0.001 29.802 29.762 0.064 0.000 1.344 384 H HN 0.386 nan 8.280 nan 0.000 0.598 385 T N -3.320 111.319 114.554 0.142 0.000 3.144 385 T HA 0.034 4.382 4.350 -0.004 0.000 0.290 385 T C 1.501 176.252 174.700 0.084 0.000 0.966 385 T CA -0.500 61.686 62.100 0.142 0.000 0.907 385 T CB 0.208 69.182 68.868 0.178 0.000 1.152 385 T HN 0.371 nan 8.240 nan 0.000 0.532 386 K N 1.675 122.103 120.400 0.047 0.000 2.209 386 K HA 0.020 4.337 4.320 -0.004 0.000 0.204 386 K C 1.287 177.911 176.600 0.040 0.000 1.048 386 K CA 1.058 57.365 56.287 0.032 0.000 0.940 386 K CB -0.291 32.214 32.500 0.008 0.000 0.729 386 K HN 0.130 nan 8.250 nan 0.000 0.451 387 N N 0.950 119.674 118.700 0.041 0.000 2.336 387 N HA 0.102 4.839 4.740 -0.004 0.000 0.189 387 N C 0.239 175.783 175.510 0.056 0.000 1.113 387 N CA 0.367 53.446 53.050 0.050 0.000 0.858 387 N CB 0.240 38.751 38.487 0.040 0.000 0.970 387 N HN 0.448 nan 8.380 nan 0.000 0.471 388 M N -1.019 118.618 119.600 0.061 0.000 2.644 388 M HA 0.407 4.884 4.480 -0.004 0.000 0.316 388 M C -0.035 176.300 176.300 0.058 0.000 1.200 388 M CA -0.804 54.532 55.300 0.060 0.000 0.944 388 M CB 2.194 34.838 32.600 0.074 0.000 1.691 388 M HN -0.323 nan 8.290 nan 0.000 0.471 389 K N 3.047 123.473 120.400 0.043 0.000 2.273 389 K HA 0.453 4.770 4.320 -0.004 0.000 0.287 389 K C -1.544 175.092 176.600 0.059 0.000 1.089 389 K CA -0.268 56.040 56.287 0.035 0.000 0.909 389 K CB 0.246 32.752 32.500 0.011 0.000 1.123 389 K HN 0.765 nan 8.250 nan 0.000 0.473 390 L N 3.932 125.195 121.223 0.066 0.000 2.289 390 L HA 0.388 4.725 4.340 -0.004 0.000 0.285 390 L C 0.577 177.479 176.870 0.053 0.000 1.049 390 L CA -0.840 54.052 54.840 0.088 0.000 0.804 390 L CB 1.479 43.582 42.059 0.073 0.000 1.195 390 L HN 0.662 nan 8.230 nan 0.000 0.428 391 A N 1.776 124.634 122.820 0.063 0.000 2.406 391 A HA 0.075 4.392 4.320 -0.004 0.000 0.243 391 A C 0.721 178.317 177.584 0.021 0.000 1.082 391 A CA -0.332 51.728 52.037 0.038 0.000 0.786 391 A CB 0.154 19.182 19.000 0.046 0.000 1.029 391 A HN 0.833 nan 8.150 nan 0.000 0.495 392 D N 0.291 120.697 120.400 0.011 0.000 2.263 392 D HA -0.129 4.509 4.640 -0.004 0.000 0.208 392 D C 1.147 177.444 176.300 -0.004 0.000 0.971 392 D CA 1.655 55.656 54.000 0.001 0.000 0.867 392 D CB -0.113 40.687 40.800 0.001 0.000 0.929 392 D HN 0.739 nan 8.370 nan 0.000 0.492 393 D N 0.057 120.461 120.400 0.006 0.000 2.347 393 D HA -0.079 4.559 4.640 -0.004 0.000 0.215 393 D C 0.582 176.875 176.300 -0.012 0.000 0.976 393 D CA -0.044 53.958 54.000 0.003 0.000 0.884 393 D CB -0.360 40.452 40.800 0.019 0.000 0.915 393 D HN -0.048 nan 8.370 nan 0.000 0.526 394 V N 1.661 121.560 119.914 -0.024 0.000 2.493 394 V HA 0.014 4.131 4.120 -0.004 0.000 0.292 394 V C 0.184 176.198 176.094 -0.133 0.000 1.016 394 V CA 0.257 62.497 62.300 -0.100 0.000 1.097 394 V CB 0.705 32.449 31.823 -0.132 0.000 0.947 394 V HN 0.138 nan 8.190 nan 0.000 0.479 395 D N 5.122 125.428 120.400 -0.157 0.000 2.458 395 D HA 0.261 4.898 4.640 -0.004 0.000 0.258 395 D C 0.902 177.094 176.300 -0.181 0.000 1.134 395 D CA -0.318 53.605 54.000 -0.129 0.000 0.915 395 D CB 1.040 41.794 40.800 -0.077 0.000 1.028 395 D HN 0.415 nan 8.370 nan 0.000 0.508 396 L N 1.935 123.036 121.223 -0.203 0.000 2.131 396 L HA -0.101 4.236 4.340 -0.004 0.000 0.210 396 L C 2.213 179.010 176.870 -0.123 0.000 1.092 396 L CA 0.881 55.597 54.840 -0.207 0.000 0.759 396 L CB -0.100 41.858 42.059 -0.169 0.000 0.903 396 L HN 0.460 nan 8.230 nan 0.000 0.435 397 E N 0.195 120.341 120.200 -0.090 0.000 2.077 397 E HA -0.314 4.033 4.350 -0.004 0.000 0.193 397 E C 2.144 178.708 176.600 -0.060 0.000 0.989 397 E CA 1.442 57.804 56.400 -0.063 0.000 0.800 397 E CB 0.094 29.764 29.700 -0.049 0.000 0.746 397 E HN 0.327 nan 8.360 nan 0.000 0.452 398 Q N 0.579 120.342 119.800 -0.062 0.000 1.993 398 Q HA -0.149 4.188 4.340 -0.004 0.000 0.202 398 Q C 2.150 178.123 176.000 -0.046 0.000 0.984 398 Q CA 2.355 58.132 55.803 -0.045 0.000 0.837 398 Q CB -0.685 28.029 28.738 -0.041 0.000 0.902 398 Q HN 0.244 nan 8.270 nan 0.000 0.423 399 V N 1.281 121.151 119.914 -0.074 0.000 2.278 399 V HA -0.354 3.764 4.120 -0.004 0.000 0.251 399 V C 2.389 178.445 176.094 -0.063 0.000 1.062 399 V CA 2.166 64.426 62.300 -0.066 0.000 1.038 399 V CB -1.563 30.189 31.823 -0.119 0.000 0.646 399 V HN 0.563 nan 8.190 nan 0.000 0.447 400 A N 0.342 123.122 122.820 -0.067 0.000 1.858 400 A HA -0.247 4.070 4.320 -0.004 0.000 0.216 400 A C 2.062 179.608 177.584 -0.064 0.000 1.190 400 A CA 2.064 54.065 52.037 -0.059 0.000 0.617 400 A CB -0.765 18.204 19.000 -0.052 0.000 0.827 400 A HN 0.600 nan 8.150 nan 0.000 0.443 401 N N 0.512 119.176 118.700 -0.059 0.000 2.192 401 N HA -0.183 4.555 4.740 -0.004 0.000 0.188 401 N C 1.517 177.009 175.510 -0.029 0.000 1.013 401 N CA 1.692 54.701 53.050 -0.069 0.000 0.863 401 N CB -0.388 38.075 38.487 -0.040 0.000 0.990 401 N HN 0.887 nan 8.380 nan 0.000 0.430 402 E N -0.223 120.002 120.200 0.040 0.000 2.479 402 E HA 0.010 4.357 4.350 -0.004 0.000 0.193 402 E C 0.001 176.734 176.600 0.222 0.000 1.049 402 E CA 0.369 56.869 56.400 0.167 0.000 0.870 402 E CB -0.201 29.547 29.700 0.079 0.000 0.944 402 E HN 0.153 nan 8.360 nan 0.000 0.492 403 T N -1.060 113.541 114.554 0.078 0.000 3.240 403 T HA 0.183 4.531 4.350 -0.004 0.000 0.248 403 T C 0.210 175.058 174.700 0.248 0.000 0.929 403 T CA -0.516 61.553 62.100 -0.051 0.000 0.939 403 T CB -0.288 68.306 68.868 -0.458 0.000 1.114 403 T HN 0.069 nan 8.240 nan 0.000 0.558 404 H N 2.819 121.946 119.070 0.095 0.000 2.322 404 H HA -0.162 4.392 4.556 -0.004 0.000 0.266 404 H C 2.289 177.692 175.328 0.126 0.000 1.106 404 H CA 2.398 58.504 56.048 0.097 0.000 1.253 404 H CB -0.969 28.834 29.762 0.069 0.000 1.538 404 H HN 0.597 nan 8.280 nan 0.000 0.656 405 G N 0.002 108.974 108.800 0.286 0.000 3.327 405 G HA2 0.018 3.976 3.960 -0.004 0.000 0.240 405 G HA3 0.018 3.976 3.960 -0.004 0.000 0.240 405 G C -0.448 174.495 174.900 0.073 0.000 1.222 405 G CA -0.137 45.044 45.100 0.135 0.000 0.871 405 G HN 0.331 nan 8.290 nan 0.000 0.525 406 H N -0.575 118.524 119.070 0.049 0.000 2.607 406 H HA 0.444 4.997 4.556 -0.004 0.000 0.367 406 H C 0.553 175.895 175.328 0.023 0.000 1.181 406 H CA 0.036 56.103 56.048 0.032 0.000 1.402 406 H CB 1.655 31.437 29.762 0.034 0.000 1.474 406 H HN 0.136 nan 8.280 nan 0.000 0.596 407 V N -0.819 119.154 119.914 0.099 0.000 3.074 407 V HA 0.573 4.691 4.120 -0.004 0.000 0.314 407 V C 1.370 177.501 176.094 0.062 0.000 1.117 407 V CA -0.247 62.091 62.300 0.064 0.000 1.014 407 V CB 1.609 33.450 31.823 0.030 0.000 1.057 407 V HN 0.840 nan 8.190 nan 0.000 0.438 408 G N 1.062 109.889 108.800 0.045 0.000 2.606 408 G HA2 -0.313 3.644 3.960 -0.004 0.000 0.221 408 G HA3 -0.313 3.644 3.960 -0.004 0.000 0.221 408 G C 1.473 176.353 174.900 -0.034 0.000 1.152 408 G CA 1.880 46.992 45.100 0.019 0.000 0.765 408 G HN 1.669 nan 8.290 nan 0.000 0.595 409 A N 0.527 123.341 122.820 -0.011 0.000 1.978 409 A HA -0.085 4.233 4.320 -0.004 0.000 0.220 409 A C 2.114 179.686 177.584 -0.020 0.000 1.170 409 A CA 2.211 54.233 52.037 -0.025 0.000 0.636 409 A CB -0.359 18.641 19.000 -0.000 0.000 0.810 409 A HN 0.356 nan 8.150 nan 0.000 0.448 410 D N 0.136 120.550 120.400 0.023 0.000 2.077 410 D HA -0.094 4.544 4.640 -0.004 0.000 0.196 410 D C 2.038 178.399 176.300 0.101 0.000 0.986 410 D CA 1.203 55.259 54.000 0.094 0.000 0.829 410 D CB -0.461 40.446 40.800 0.178 0.000 0.983 410 D HN 0.443 nan 8.370 nan 0.000 0.453 411 L N 0.925 122.193 121.223 0.074 0.000 2.079 411 L HA -0.186 4.152 4.340 -0.004 0.000 0.210 411 L C 2.586 179.417 176.870 -0.064 0.000 1.081 411 L CA 1.214 56.067 54.840 0.022 0.000 0.752 411 L CB -0.492 41.578 42.059 0.019 0.000 0.896 411 L HN -0.025 nan 8.230 nan 0.000 0.433 412 A N 0.027 122.709 122.820 -0.231 0.000 1.902 412 A HA -0.134 4.184 4.320 -0.004 0.000 0.217 412 A C 2.545 180.056 177.584 -0.121 0.000 1.181 412 A CA 1.666 53.465 52.037 -0.397 0.000 0.623 412 A CB -0.644 17.976 19.000 -0.633 0.000 0.818 412 A HN 0.400 nan 8.150 nan 0.000 0.443 413 A N -0.795 121.991 122.820 -0.057 0.000 1.930 413 A HA 0.005 4.322 4.320 -0.004 0.000 0.217 413 A C 2.065 179.663 177.584 0.023 0.000 1.175 413 A CA 1.636 53.672 52.037 -0.002 0.000 0.627 413 A CB -0.515 18.495 19.000 0.016 0.000 0.815 413 A HN 0.481 nan 8.150 nan 0.000 0.443 414 L N -0.311 120.936 121.223 0.039 0.000 2.046 414 L HA -0.160 4.178 4.340 -0.004 0.000 0.208 414 L C 2.540 179.425 176.870 0.026 0.000 1.077 414 L CA 1.838 56.715 54.840 0.061 0.000 0.747 414 L CB -0.885 41.228 42.059 0.089 0.000 0.896 414 L HN 0.507 nan 8.230 nan 0.000 0.432 415 C N -1.793 117.537 119.300 0.049 0.000 2.453 415 C HA -0.091 4.366 4.460 -0.004 0.000 0.277 415 C C 2.883 177.842 174.990 -0.052 0.000 1.262 415 C CA 1.009 60.048 59.018 0.035 0.000 1.718 415 C CB -0.951 26.884 27.740 0.159 0.000 2.031 415 C HN 0.565 nan 8.230 nan 0.000 0.480 416 S N 0.522 116.218 115.700 -0.006 0.000 2.370 416 S HA -0.165 4.302 4.470 -0.004 0.000 0.226 416 S C 1.844 176.426 174.600 -0.030 0.000 1.033 416 S CA 1.307 59.502 58.200 -0.008 0.000 1.011 416 S CB -0.304 62.904 63.200 0.012 0.000 0.852 416 S HN 0.601 nan 8.310 nan 0.000 0.457 417 E N 1.227 121.423 120.200 -0.007 0.000 2.107 417 E HA 0.052 4.400 4.350 -0.004 0.000 0.191 417 E C 2.303 178.886 176.600 -0.027 0.000 0.982 417 E CA 0.914 57.343 56.400 0.047 0.000 0.809 417 E CB -0.427 29.374 29.700 0.169 0.000 0.756 417 E HN 0.477 nan 8.360 nan 0.000 0.459 418 A N 1.169 123.892 122.820 -0.161 0.000 1.969 418 A HA -0.026 4.292 4.320 -0.004 0.000 0.218 418 A C 2.333 179.713 177.584 -0.340 0.000 1.169 418 A CA 1.775 53.594 52.037 -0.364 0.000 0.635 418 A CB -0.329 18.043 19.000 -1.047 0.000 0.810 418 A HN 0.247 nan 8.150 nan 0.000 0.445 419 A N -0.406 122.260 122.820 -0.257 0.000 1.898 419 A HA 0.124 4.442 4.320 -0.004 0.000 0.214 419 A C 2.100 179.596 177.584 -0.146 0.000 1.183 419 A CA 1.131 53.069 52.037 -0.165 0.000 0.622 419 A CB -0.475 18.469 19.000 -0.094 0.000 0.824 419 A HN 0.427 nan 8.150 nan 0.000 0.444 420 L N -0.678 120.462 121.223 -0.138 0.000 2.141 420 L HA -0.206 4.131 4.340 -0.004 0.000 0.209 420 L C 2.834 179.567 176.870 -0.227 0.000 1.094 420 L CA 1.683 56.440 54.840 -0.138 0.000 0.763 420 L CB -0.386 41.617 42.059 -0.094 0.000 0.908 420 L HN 0.545 nan 8.230 nan 0.000 0.437 421 Q N 0.499 120.094 119.800 -0.342 0.000 2.079 421 Q HA -0.152 4.186 4.340 -0.004 0.000 0.200 421 Q C 2.152 177.925 176.000 -0.379 0.000 0.974 421 Q CA 2.016 57.478 55.803 -0.567 0.000 0.840 421 Q CB -0.172 28.036 28.738 -0.884 0.000 0.898 421 Q HN 0.392 nan 8.270 nan 0.000 0.430 422 A N 0.349 123.012 122.820 -0.262 0.000 1.902 422 A HA -0.103 4.214 4.320 -0.004 0.000 0.217 422 A C 2.152 179.653 177.584 -0.139 0.000 1.181 422 A CA 1.418 53.352 52.037 -0.172 0.000 0.623 422 A CB -0.706 18.221 19.000 -0.121 0.000 0.818 422 A HN 0.494 nan 8.150 nan 0.000 0.443 423 I N -1.084 119.406 120.570 -0.134 0.000 2.361 423 I HA -0.234 3.934 4.170 -0.004 0.000 0.251 423 I C 2.724 178.776 176.117 -0.107 0.000 1.133 423 I CA 1.122 62.361 61.300 -0.100 0.000 1.413 423 I CB -0.264 37.685 38.000 -0.085 0.000 1.073 423 I HN 0.306 nan 8.210 nan 0.000 0.424 424 R N 0.440 120.851 120.500 -0.149 0.000 2.119 424 R HA -0.073 4.264 4.340 -0.004 0.000 0.222 424 R C 2.209 178.432 176.300 -0.128 0.000 1.088 424 R CA 0.890 56.905 56.100 -0.142 0.000 0.984 424 R CB 0.035 30.221 30.300 -0.189 0.000 0.884 424 R HN 0.347 nan 8.270 nan 0.000 0.447 425 K N 0.549 120.863 120.400 -0.143 0.000 2.029 425 K HA -0.022 4.295 4.320 -0.004 0.000 0.205 425 K C 2.327 178.882 176.600 -0.075 0.000 1.042 425 K CA 1.376 57.597 56.287 -0.110 0.000 0.949 425 K CB -0.066 32.363 32.500 -0.117 0.000 0.740 425 K HN 0.023 nan 8.250 nan 0.000 0.442 426 K N 1.863 122.220 120.400 -0.072 0.000 2.005 426 K HA -0.071 4.246 4.320 -0.004 0.000 0.209 426 K C 1.755 178.327 176.600 -0.046 0.000 1.033 426 K CA 1.404 57.660 56.287 -0.051 0.000 1.012 426 K CB -1.254 31.218 32.500 -0.046 0.000 1.106 426 K HN 0.260 nan 8.250 nan 0.000 0.452 427 M N 0.839 120.413 119.600 -0.043 0.000 2.758 427 M HA -0.395 4.082 4.480 -0.004 0.000 0.262 427 M C 2.129 178.407 176.300 -0.037 0.000 1.052 427 M CA 3.497 58.775 55.300 -0.036 0.000 1.059 427 M CB -0.810 31.768 32.600 -0.036 0.000 1.265 427 M HN 0.758 nan 8.290 nan 0.000 0.486 428 D N -0.569 119.803 120.400 -0.046 0.000 2.204 428 D HA -0.253 4.384 4.640 -0.004 0.000 0.189 428 D C 1.858 178.136 176.300 -0.037 0.000 1.006 428 D CA 2.783 56.756 54.000 -0.045 0.000 0.855 428 D CB -0.288 40.476 40.800 -0.061 0.000 0.946 428 D HN 0.579 nan 8.370 nan 0.000 0.448 429 L N -0.209 120.991 121.223 -0.039 0.000 2.109 429 L HA -0.069 4.268 4.340 -0.004 0.000 0.207 429 L C 3.006 179.862 176.870 -0.024 0.000 1.086 429 L CA 0.996 55.818 54.840 -0.031 0.000 0.760 429 L CB -0.822 41.218 42.059 -0.032 0.000 0.910 429 L HN 0.283 nan 8.230 nan 0.000 0.437 430 I N -1.464 119.091 120.570 -0.024 0.000 2.286 430 I HA -0.214 3.954 4.170 -0.004 0.000 0.248 430 I C 1.070 177.177 176.117 -0.017 0.000 1.115 430 I CA 1.454 62.742 61.300 -0.019 0.000 1.392 430 I CB -0.494 37.495 38.000 -0.019 0.000 1.065 430 I HN 0.463 nan 8.210 nan 0.000 0.418 431 D N -0.843 119.546 120.400 -0.020 0.000 4.520 431 D HA -0.013 4.625 4.640 -0.004 0.000 0.245 431 D C -0.409 175.883 176.300 -0.014 0.000 1.068 431 D CA 0.980 54.970 54.000 -0.018 0.000 1.211 431 D CB -1.181 39.610 40.800 -0.015 0.000 0.818 431 D HN 1.546 nan 8.370 nan 0.000 0.392 432 L N 2.477 123.691 121.223 -0.015 0.000 2.980 432 L HA 0.608 4.945 4.340 -0.004 0.000 0.314 432 L C 0.452 177.315 176.870 -0.011 0.000 1.303 432 L CA -0.408 54.426 54.840 -0.011 0.000 0.785 432 L CB 0.476 42.528 42.059 -0.010 0.000 1.190 432 L HN 0.220 nan 8.230 nan 0.000 0.567 433 E N -0.635 119.558 120.200 -0.012 0.000 2.334 433 E HA 0.706 5.054 4.350 -0.004 0.000 0.256 433 E C 0.629 177.223 176.600 -0.009 0.000 0.958 433 E CA 0.141 56.535 56.400 -0.011 0.000 0.821 433 E CB 1.131 30.821 29.700 -0.016 0.000 1.269 433 E HN 1.014 nan 8.360 nan 0.000 0.413 434 D N -0.603 119.792 120.400 -0.008 0.000 3.278 434 D HA 0.096 4.734 4.640 -0.004 0.000 0.233 434 D C 0.301 176.598 176.300 -0.004 0.000 1.149 434 D CA 1.576 55.572 54.000 -0.006 0.000 0.957 434 D CB -2.144 38.652 40.800 -0.007 0.000 0.913 434 D HN 0.619 nan 8.370 nan 0.000 0.409 435 E N -2.517 117.681 120.200 -0.003 0.000 2.967 435 E HA 0.873 5.221 4.350 -0.004 0.000 0.287 435 E C 1.457 178.057 176.600 0.000 0.000 1.132 435 E CA 1.261 57.661 56.400 -0.001 0.000 2.067 435 E CB -0.393 29.307 29.700 -0.001 0.000 2.121 435 E HN 2.383 nan 8.360 nan 0.000 1.046 436 T N 1.119 115.674 114.554 0.002 0.000 3.795 436 T HA 0.477 4.825 4.350 -0.004 0.000 0.215 436 T C -0.231 174.474 174.700 0.007 0.000 0.588 436 T CA -0.363 61.740 62.100 0.004 0.000 1.174 436 T CB -0.842 68.029 68.868 0.006 0.000 1.136 436 T HN 0.647 nan 8.240 nan 0.000 0.538 437 I N 2.108 122.682 120.570 0.006 0.000 3.214 437 I HA -0.058 4.110 4.170 -0.004 0.000 0.332 437 I C 0.740 176.868 176.117 0.018 0.000 1.225 437 I CA 0.410 61.715 61.300 0.009 0.000 1.453 437 I CB -0.451 37.553 38.000 0.007 0.000 1.321 437 I HN 0.708 nan 8.210 nan 0.000 0.518 438 D N 5.120 125.530 120.400 0.017 0.000 2.317 438 D HA 0.400 5.037 4.640 -0.004 0.000 0.252 438 D C 1.117 177.436 176.300 0.031 0.000 1.174 438 D CA 0.103 54.117 54.000 0.025 0.000 0.866 438 D CB 1.353 42.163 40.800 0.016 0.000 1.127 438 D HN 0.602 nan 8.370 nan 0.000 0.467 439 A N 3.881 126.734 122.820 0.055 0.000 1.869 439 A HA -0.296 4.021 4.320 -0.004 0.000 0.218 439 A C 2.202 179.796 177.584 0.016 0.000 1.203 439 A CA 2.653 54.734 52.037 0.072 0.000 0.638 439 A CB -1.562 17.529 19.000 0.151 0.000 0.831 439 A HN 0.750 nan 8.150 nan 0.000 0.450 440 E N -0.826 119.377 120.200 0.005 0.000 2.114 440 E HA -0.159 4.188 4.350 -0.004 0.000 0.199 440 E C 2.065 178.649 176.600 -0.027 0.000 1.008 440 E CA 2.072 58.456 56.400 -0.026 0.000 0.810 440 E CB -1.405 28.284 29.700 -0.018 0.000 0.739 440 E HN 0.539 nan 8.360 nan 0.000 0.456 441 V N 0.384 120.290 119.914 -0.013 0.000 2.237 441 V HA -0.280 3.837 4.120 -0.004 0.000 0.245 441 V C 2.706 178.790 176.094 -0.017 0.000 1.046 441 V CA 2.131 64.422 62.300 -0.015 0.000 1.007 441 V CB -0.512 31.306 31.823 -0.008 0.000 0.638 441 V HN 0.505 nan 8.190 nan 0.000 0.445 442 M N 0.400 119.995 119.600 -0.009 0.000 2.202 442 M HA -0.176 4.302 4.480 -0.004 0.000 0.262 442 M C 2.074 178.363 176.300 -0.019 0.000 1.063 442 M CA 1.411 56.707 55.300 -0.007 0.000 1.097 442 M CB -1.861 30.746 32.600 0.012 0.000 1.382 442 M HN 0.536 nan 8.290 nan 0.000 0.413 443 N N 0.095 118.772 118.700 -0.039 0.000 2.216 443 N HA -0.114 4.624 4.740 -0.004 0.000 0.183 443 N C 1.670 177.145 175.510 -0.059 0.000 1.017 443 N CA 1.737 54.743 53.050 -0.074 0.000 0.861 443 N CB 0.267 38.672 38.487 -0.137 0.000 0.986 443 N HN 0.441 nan 8.380 nan 0.000 0.428 444 S N 0.956 116.628 115.700 -0.046 0.000 2.371 444 S HA -0.040 4.427 4.470 -0.004 0.000 0.224 444 S C 1.315 175.900 174.600 -0.026 0.000 1.029 444 S CA -0.109 58.069 58.200 -0.037 0.000 0.978 444 S CB -0.698 62.483 63.200 -0.033 0.000 0.833 444 S HN 0.333 nan 8.310 nan 0.000 0.466 445 L N 2.343 123.551 121.223 -0.024 0.000 2.578 445 L HA 0.325 4.663 4.340 -0.004 0.000 0.279 445 L C -0.064 176.800 176.870 -0.010 0.000 1.227 445 L CA 0.049 54.878 54.840 -0.020 0.000 0.900 445 L CB 0.250 42.295 42.059 -0.024 0.000 1.144 445 L HN 0.479 nan 8.230 nan 0.000 0.496 446 A N 5.342 128.160 122.820 -0.003 0.000 2.356 446 A HA 0.618 4.936 4.320 -0.004 0.000 0.310 446 A C -0.768 176.834 177.584 0.030 0.000 1.075 446 A CA -0.612 51.435 52.037 0.017 0.000 0.746 446 A CB 1.564 20.575 19.000 0.019 0.000 1.221 446 A HN 0.478 nan 8.150 nan 0.000 0.443 447 V N 2.616 122.567 119.914 0.062 0.000 2.555 447 V HA 0.445 4.563 4.120 -0.004 0.000 0.286 447 V C 0.926 177.120 176.094 0.166 0.000 1.044 447 V CA 0.253 62.605 62.300 0.087 0.000 1.026 447 V CB 0.820 32.711 31.823 0.113 0.000 0.981 447 V HN 1.035 nan 8.190 nan 0.000 0.480 448 T N 1.930 116.574 114.554 0.150 0.000 2.952 448 T HA 0.454 4.801 4.350 -0.004 0.000 0.286 448 T C 0.748 175.610 174.700 0.270 0.000 1.024 448 T CA -0.761 61.436 62.100 0.161 0.000 1.029 448 T CB 1.453 70.375 68.868 0.090 0.000 1.094 448 T HN 0.421 nan 8.240 nan 0.000 0.515 449 M N 0.717 120.432 119.600 0.192 0.000 2.267 449 M HA -0.042 4.436 4.480 -0.004 0.000 0.263 449 M C 1.400 177.832 176.300 0.219 0.000 1.063 449 M CA 1.583 56.997 55.300 0.191 0.000 1.090 449 M CB -1.267 31.377 32.600 0.072 0.000 1.392 449 M HN 0.809 nan 8.290 nan 0.000 0.422 450 D N -0.042 120.456 120.400 0.162 0.000 2.144 450 D HA -0.154 4.483 4.640 -0.004 0.000 0.200 450 D C 1.438 177.843 176.300 0.175 0.000 0.978 450 D CA 1.315 55.400 54.000 0.142 0.000 0.833 450 D CB -0.055 40.801 40.800 0.094 0.000 0.961 450 D HN 0.423 nan 8.370 nan 0.000 0.470 451 D N -0.883 119.608 120.400 0.152 0.000 2.178 451 D HA -0.118 4.519 4.640 -0.004 0.000 0.202 451 D C 1.701 178.054 176.300 0.089 0.000 0.974 451 D CA 0.593 54.634 54.000 0.068 0.000 0.841 451 D CB -0.182 40.583 40.800 -0.059 0.000 0.953 451 D HN 0.312 nan 8.370 nan 0.000 0.478 452 F N 0.697 120.716 119.950 0.114 0.000 2.367 452 F HA -0.017 4.507 4.527 -0.005 0.000 0.298 452 F C 2.379 178.248 175.800 0.115 0.000 1.094 452 F CA 0.266 58.332 58.000 0.109 0.000 1.409 452 F CB -0.002 39.033 39.000 0.060 0.000 1.064 452 F HN -0.182 nan 8.300 nan 0.000 0.528 453 R N -0.124 120.547 120.500 0.286 0.000 2.066 453 R HA -0.221 4.116 4.340 -0.004 0.000 0.232 453 R C 2.026 178.427 176.300 0.168 0.000 1.131 453 R CA 1.726 57.937 56.100 0.185 0.000 0.955 453 R CB -1.450 28.941 30.300 0.151 0.000 0.851 453 R HN 0.434 nan 8.270 nan 0.000 0.432 454 W N 0.639 121.956 121.300 0.028 0.000 2.338 454 W HA -0.153 4.505 4.660 -0.004 0.000 0.304 454 W C 1.899 178.415 176.519 -0.005 0.000 1.212 454 W CA 2.471 59.818 57.345 0.003 0.000 1.264 454 W CB -0.396 29.055 29.460 -0.014 0.000 1.142 454 W HN 0.218 nan 8.180 nan 0.000 0.512 455 A N 0.239 123.262 122.820 0.338 0.000 1.873 455 A HA -0.157 4.160 4.320 -0.004 0.000 0.215 455 A C 1.964 179.514 177.584 -0.056 0.000 1.186 455 A CA 1.682 53.808 52.037 0.148 0.000 0.616 455 A CB -1.112 18.002 19.000 0.191 0.000 0.823 455 A HN 0.367 nan 8.150 nan 0.000 0.442 456 L N -0.028 121.204 121.223 0.014 0.000 2.456 456 L HA -0.061 4.277 4.340 -0.004 0.000 0.224 456 L C 1.787 178.614 176.870 -0.072 0.000 1.148 456 L CA 0.904 55.740 54.840 -0.007 0.000 0.825 456 L CB -0.050 42.031 42.059 0.036 0.000 0.937 456 L HN 0.253 nan 8.230 nan 0.000 0.450 457 S N -1.899 113.703 115.700 -0.163 0.000 2.540 457 S HA 0.102 4.570 4.470 -0.004 0.000 0.218 457 S C 0.676 175.099 174.600 -0.295 0.000 0.977 457 S CA -0.223 57.856 58.200 -0.200 0.000 0.918 457 S CB 0.265 63.352 63.200 -0.187 0.000 0.806 457 S HN 0.249 nan 8.310 nan 0.000 0.496 458 Q N 0.000 119.571 119.800 -0.382 0.000 2.315 458 Q HA 0.000 4.337 4.340 -0.004 0.000 0.214 458 Q CA 0.000 55.575 55.803 -0.379 0.000 1.022 458 Q CB 0.000 28.426 28.738 -0.520 0.000 1.108 458 Q HN 0.000 nan 8.270 nan 0.000 0.481