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 3ldp_1_B DATA FIRST_RESID 26 DATA SEQUENCE DVGTVVGIDL GTTYSCVGVF KNGRVEIIAN DQGNRITPSY VAFTPEGERL DATA SEQUENCE IGDAAKNQLT SNPENTVFDA KRLIGRTWND PSVQQDIKFL PFKVVEKKTK DATA SEQUENCE PYIQVDIGGG QTKTFAPEEI SAMVLTKMKE TAEAYLGKKV THAVVTVPAY DATA SEQUENCE FNDAQRQATK DAGTIAGLNV MRIINEPTAA AIAYGLDKRE GEKNILVFDL DATA SEQUENCE GGGTFDVSLL TIDNGVFEVV ATNGDTHLGG EDFDQRVMEH FIKLYKKKTG DATA SEQUENCE KDVRKDNRAV QKLRREVEKA KRALSSQHQA RIEIESFYEG EDFSETLTRA DATA SEQUENCE KFEELNMDLF RSTMKPVQKV LEDSDLKKSD IDEIVLVGGS TRIPKIQQLV DATA SEQUENCE KEFFNGKEPS RGINPDEAVA YGAAVQAGVL S 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 26 D HA 0.000 nan 4.640 nan 0.000 0.175 26 D C 0.000 176.208 176.300 -0.154 0.000 2.045 26 D CA 0.000 53.953 54.000 -0.078 0.000 0.868 26 D CB 0.000 40.763 40.800 -0.062 0.000 0.688 27 V N -1.181 118.557 119.914 -0.293 0.000 3.141 27 V HA 0.510 4.628 4.120 -0.004 0.000 0.265 27 V C 2.059 177.982 176.094 -0.285 0.000 1.126 27 V CA 1.496 63.427 62.300 -0.615 0.000 1.141 27 V CB -0.871 30.558 31.823 -0.655 0.000 0.743 27 V HN 2.055 nan 8.190 nan 0.000 0.492 28 G N 0.462 109.184 108.800 -0.129 0.000 2.569 28 G HA2 -0.251 3.707 3.960 -0.004 0.000 0.259 28 G HA3 -0.251 3.707 3.960 -0.004 0.000 0.259 28 G C -0.071 174.813 174.900 -0.027 0.000 1.263 28 G CA 0.036 45.108 45.100 -0.046 0.000 0.928 28 G HN 0.680 nan 8.290 nan 0.000 0.572 29 T N 0.983 115.543 114.554 0.009 0.000 2.749 29 T HA 0.491 4.838 4.350 -0.004 0.000 0.295 29 T C 0.627 175.350 174.700 0.037 0.000 0.936 29 T CA 0.439 62.556 62.100 0.028 0.000 1.060 29 T CB 1.062 69.959 68.868 0.050 0.000 0.904 29 T HN 1.670 nan 8.240 nan 0.000 0.500 30 V N 4.983 124.917 119.914 0.033 0.000 2.837 30 V HA 0.845 4.963 4.120 -0.004 0.000 0.310 30 V C -0.182 175.936 176.094 0.039 0.000 1.059 30 V CA -0.656 61.674 62.300 0.050 0.000 1.004 30 V CB 1.496 33.350 31.823 0.053 0.000 1.045 30 V HN 0.691 nan 8.190 nan 0.000 0.465 31 V N 2.404 122.339 119.914 0.035 0.000 2.715 31 V HA 0.966 5.084 4.120 -0.004 0.000 0.310 31 V C 0.361 176.453 176.094 -0.003 0.000 1.054 31 V CA -0.030 62.277 62.300 0.012 0.000 0.928 31 V CB 1.150 32.978 31.823 0.008 0.000 1.007 31 V HN 1.317 nan 8.190 nan 0.000 0.437 32 G N 3.479 112.266 108.800 -0.022 0.000 2.335 32 G HA2 0.705 4.662 3.960 -0.004 0.000 0.316 32 G HA3 0.705 4.662 3.960 -0.004 0.000 0.316 32 G C -0.907 173.973 174.900 -0.035 0.000 1.129 32 G CA -0.626 44.455 45.100 -0.032 0.000 0.899 32 G HN 0.800 nan 8.290 nan 0.000 0.448 33 I N 1.932 122.484 120.570 -0.029 0.000 2.447 33 I HA 0.179 4.347 4.170 -0.004 0.000 0.287 33 I C -0.999 175.100 176.117 -0.030 0.000 1.023 33 I CA -0.845 60.439 61.300 -0.026 0.000 1.083 33 I CB 2.327 40.315 38.000 -0.019 0.000 1.245 33 I HN 0.338 nan 8.210 nan 0.000 0.434 34 D N 6.756 127.140 120.400 -0.027 0.000 2.336 34 D HA 0.196 4.834 4.640 -0.004 0.000 0.249 34 D C -0.845 175.446 176.300 -0.016 0.000 1.213 34 D CA -0.186 53.797 54.000 -0.029 0.000 0.870 34 D CB 1.158 41.945 40.800 -0.021 0.000 1.076 34 D HN 0.263 nan 8.370 nan 0.000 0.483 35 L N 5.190 126.395 121.223 -0.030 0.000 2.360 35 L HA 0.583 4.921 4.340 -0.004 0.000 0.265 35 L C 0.270 177.131 176.870 -0.015 0.000 1.066 35 L CA -0.319 54.514 54.840 -0.012 0.000 0.929 35 L CB 0.708 42.762 42.059 -0.009 0.000 1.306 35 L HN 0.397 nan 8.230 nan 0.000 0.434 36 G N 1.594 110.403 108.800 0.015 0.000 2.522 36 G HA2 0.373 4.331 3.960 -0.004 0.000 0.304 36 G HA3 0.373 4.331 3.960 -0.004 0.000 0.304 36 G C 0.445 175.372 174.900 0.045 0.000 1.210 36 G CA 0.083 45.198 45.100 0.025 0.000 0.960 36 G HN 0.478 nan 8.290 nan 0.000 0.497 37 T N -0.274 114.312 114.554 0.053 0.000 2.698 37 T HA -0.115 4.233 4.350 -0.004 0.000 0.260 37 T C 2.751 177.500 174.700 0.083 0.000 1.044 37 T CA 2.365 64.506 62.100 0.070 0.000 1.149 37 T CB -0.365 68.542 68.868 0.065 0.000 0.864 37 T HN 0.702 nan 8.240 nan 0.000 0.419 38 T N -1.633 112.979 114.554 0.097 0.000 3.033 38 T HA 0.200 4.548 4.350 -0.004 0.000 0.248 38 T C 0.171 174.800 174.700 -0.118 0.000 1.040 38 T CA 0.056 62.189 62.100 0.055 0.000 1.133 38 T CB -0.146 68.791 68.868 0.115 0.000 0.895 38 T HN 0.294 nan 8.240 nan 0.000 0.465 39 Y N 0.803 121.145 120.300 0.071 0.000 2.512 39 Y HA 0.677 5.225 4.550 -0.003 0.000 0.348 39 Y C -0.064 175.851 175.900 0.024 0.000 0.990 39 Y CA -1.067 57.061 58.100 0.046 0.000 1.033 39 Y CB 2.558 41.030 38.460 0.021 0.000 1.259 39 Y HN 0.033 nan 8.280 nan 0.000 0.461 40 S N 0.806 116.615 115.700 0.181 0.000 2.664 40 S HA 0.708 5.176 4.470 -0.004 0.000 0.304 40 S C -1.360 173.288 174.600 0.081 0.000 1.099 40 S CA -0.657 57.600 58.200 0.095 0.000 1.003 40 S CB 1.856 65.085 63.200 0.048 0.000 1.092 40 S HN 0.723 nan 8.310 nan 0.000 0.525 41 C N 1.903 121.223 119.300 0.033 0.000 2.701 41 C HA 0.770 5.228 4.460 -0.004 0.000 0.336 41 C C -0.836 174.144 174.990 -0.017 0.000 1.123 41 C CA -0.316 58.706 59.018 0.007 0.000 1.326 41 C CB 0.478 28.220 27.740 0.003 0.000 1.833 41 C HN 0.731 nan 8.230 nan 0.000 0.473 42 V N 5.493 125.385 119.914 -0.036 0.000 2.680 42 V HA 0.989 5.107 4.120 -0.004 0.000 0.309 42 V C 0.202 176.240 176.094 -0.093 0.000 1.052 42 V CA 0.797 63.065 62.300 -0.054 0.000 0.908 42 V CB 1.804 33.598 31.823 -0.048 0.000 1.001 42 V HN 1.294 nan 8.190 nan 0.000 0.431 43 G N 3.819 112.561 108.800 -0.096 0.000 2.660 43 G HA2 0.671 4.629 3.960 -0.004 0.000 0.294 43 G HA3 0.671 4.629 3.960 -0.004 0.000 0.294 43 G C -2.066 172.771 174.900 -0.105 0.000 1.369 43 G CA -0.532 44.486 45.100 -0.136 0.000 0.912 43 G HN 0.854 nan 8.290 nan 0.000 0.479 44 V N 0.794 120.635 119.914 -0.122 0.000 2.760 44 V HA 0.527 4.644 4.120 -0.004 0.000 0.309 44 V C -1.363 174.725 176.094 -0.010 0.000 1.077 44 V CA -0.788 61.487 62.300 -0.042 0.000 0.910 44 V CB 2.117 33.915 31.823 -0.041 0.000 1.008 44 V HN 0.711 nan 8.190 nan 0.000 0.424 45 F N 5.350 125.246 119.950 -0.090 0.000 2.390 45 F HA 0.542 5.066 4.527 -0.005 0.000 0.361 45 F C 0.363 176.147 175.800 -0.028 0.000 1.124 45 F CA 0.117 58.070 58.000 -0.079 0.000 1.149 45 F CB 0.370 39.328 39.000 -0.070 0.000 1.160 45 F HN 0.315 nan 8.300 nan 0.000 0.501 46 K N 4.028 124.286 120.400 -0.236 0.000 2.422 46 K HA 0.257 4.575 4.320 -0.004 0.000 0.251 46 K C -0.587 175.864 176.600 -0.248 0.000 0.933 46 K CA -1.004 55.205 56.287 -0.131 0.000 0.798 46 K CB 1.612 34.110 32.500 -0.003 0.000 1.238 46 K HN 0.542 nan 8.250 nan 0.000 0.428 47 N N 1.472 120.094 118.700 -0.130 0.000 2.699 47 N HA -0.232 4.506 4.740 -0.004 0.000 0.256 47 N C 0.471 175.874 175.510 -0.177 0.000 0.993 47 N CA 1.594 54.578 53.050 -0.109 0.000 0.759 47 N CB -1.130 37.313 38.487 -0.074 0.000 0.906 47 N HN 1.087 nan 8.380 nan 0.000 0.541 48 G N -1.504 107.153 108.800 -0.240 0.000 2.176 48 G HA2 -0.314 3.644 3.960 -0.004 0.000 0.232 48 G HA3 -0.314 3.644 3.960 -0.004 0.000 0.232 48 G C 0.055 174.650 174.900 -0.508 0.000 0.986 48 G CA 0.440 45.433 45.100 -0.180 0.000 0.643 48 G HN 0.790 nan 8.290 nan 0.000 0.522 49 R N -1.034 118.758 120.500 -1.180 0.000 2.712 49 R HA 0.482 4.820 4.340 -0.004 0.000 0.272 49 R C -0.922 174.735 176.300 -1.071 0.000 1.032 49 R CA -0.506 55.014 56.100 -0.967 0.000 0.874 49 R CB 1.047 31.140 30.300 -0.344 0.000 1.256 49 R HN 0.240 nan 8.270 nan 0.000 0.468 50 V N 3.213 122.790 119.914 -0.562 0.000 2.470 50 V HA 0.180 4.298 4.120 -0.004 0.000 0.276 50 V C -0.137 175.763 176.094 -0.322 0.000 1.040 50 V CA 0.081 62.113 62.300 -0.446 0.000 1.008 50 V CB 1.085 32.381 31.823 -0.879 0.000 0.990 50 V HN 0.516 nan 8.190 nan 0.000 0.477 51 E N 4.829 124.873 120.200 -0.261 0.000 2.109 51 E HA 0.394 4.742 4.350 -0.004 0.000 0.278 51 E C -0.525 175.917 176.600 -0.264 0.000 0.954 51 E CA -0.676 55.592 56.400 -0.219 0.000 0.779 51 E CB 1.960 31.549 29.700 -0.186 0.000 1.093 51 E HN 0.388 nan 8.360 nan 0.000 0.401 52 I N 4.502 124.947 120.570 -0.208 0.000 2.396 52 I HA 0.200 4.368 4.170 -0.004 0.000 0.289 52 I C 0.714 176.681 176.117 -0.249 0.000 1.056 52 I CA -0.343 60.845 61.300 -0.188 0.000 1.365 52 I CB -0.015 37.929 38.000 -0.094 0.000 1.407 52 I HN 0.337 nan 8.210 nan 0.000 0.509 53 I N 5.524 125.919 120.570 -0.292 0.000 2.342 53 I HA 0.384 4.552 4.170 -0.004 0.000 0.291 53 I C 0.715 176.739 176.117 -0.154 0.000 1.010 53 I CA -0.514 60.579 61.300 -0.344 0.000 1.308 53 I CB 1.299 39.053 38.000 -0.410 0.000 1.400 53 I HN 0.605 nan 8.210 nan 0.000 0.488 54 A N 5.495 128.256 122.820 -0.097 0.000 2.354 54 A HA 0.412 4.730 4.320 -0.004 0.000 0.269 54 A C 0.054 177.631 177.584 -0.011 0.000 1.109 54 A CA -0.622 51.393 52.037 -0.038 0.000 0.800 54 A CB 0.288 19.278 19.000 -0.016 0.000 1.045 54 A HN 0.850 nan 8.150 nan 0.000 0.489 55 N N 0.629 119.327 118.700 -0.005 0.000 2.347 55 N HA 0.124 4.861 4.740 -0.004 0.000 0.253 55 N C 0.145 175.661 175.510 0.010 0.000 1.274 55 N CA 0.046 53.099 53.050 0.005 0.000 0.941 55 N CB 0.206 38.696 38.487 0.005 0.000 1.200 55 N HN 0.564 nan 8.380 nan 0.000 0.514 56 D N -1.899 118.507 120.400 0.010 0.000 2.403 56 D HA -0.141 4.497 4.640 -0.004 0.000 0.227 56 D C 0.598 176.901 176.300 0.005 0.000 0.995 56 D CA 0.969 54.974 54.000 0.010 0.000 0.928 56 D CB -0.189 40.616 40.800 0.008 0.000 0.887 56 D HN 0.435 nan 8.370 nan 0.000 0.529 57 Q N -0.452 119.350 119.800 0.003 0.000 2.282 57 Q HA 0.252 4.590 4.340 -0.004 0.000 0.206 57 Q C 1.311 177.311 176.000 0.001 0.000 0.878 57 Q CA 0.551 56.354 55.803 0.000 0.000 0.944 57 Q CB 0.638 29.374 28.738 -0.003 0.000 1.100 57 Q HN 0.480 nan 8.270 nan 0.000 0.509 58 G N 1.781 110.583 108.800 0.003 0.000 2.137 58 G HA2 -0.195 3.763 3.960 -0.004 0.000 0.237 58 G HA3 -0.195 3.763 3.960 -0.004 0.000 0.237 58 G C -0.177 174.721 174.900 -0.005 0.000 1.002 58 G CA -0.143 44.957 45.100 0.001 0.000 0.702 58 G HN 0.217 nan 8.290 nan 0.000 0.515 59 N N -0.405 118.293 118.700 -0.003 0.000 2.372 59 N HA 0.449 5.187 4.740 -0.004 0.000 0.291 59 N C 1.128 176.630 175.510 -0.013 0.000 1.024 59 N CA -0.660 52.386 53.050 -0.007 0.000 0.873 59 N CB 1.331 39.823 38.487 0.010 0.000 1.206 59 N HN 0.238 nan 8.380 nan 0.000 0.486 60 R N 0.553 121.035 120.500 -0.029 0.000 2.275 60 R HA 0.154 4.492 4.340 -0.004 0.000 0.199 60 R C 0.594 176.875 176.300 -0.031 0.000 0.989 60 R CA 0.643 56.720 56.100 -0.038 0.000 1.016 60 R CB 0.079 30.352 30.300 -0.046 0.000 0.918 60 R HN 0.552 nan 8.270 nan 0.000 0.473 61 I N -2.169 118.388 120.570 -0.022 0.000 2.608 61 I HA 0.419 4.587 4.170 -0.004 0.000 0.295 61 I C -1.098 175.110 176.117 0.150 0.000 1.049 61 I CA -0.480 60.839 61.300 0.032 0.000 1.063 61 I CB 2.227 40.194 38.000 -0.056 0.000 1.248 61 I HN -0.246 nan 8.210 nan 0.000 0.424 62 T N 6.912 121.588 114.554 0.203 0.000 2.786 62 T HA 0.484 4.832 4.350 -0.004 0.000 0.283 62 T C -2.640 172.152 174.700 0.154 0.000 0.992 62 T CA -1.052 61.143 62.100 0.159 0.000 0.954 62 T CB 1.450 70.357 68.868 0.064 0.000 0.934 62 T HN 0.484 nan 8.240 nan 0.000 0.440 63 P HA 0.073 nan 4.420 nan 0.000 0.264 63 P C -0.222 177.069 177.300 -0.015 0.000 1.183 63 P CA -0.021 62.875 63.100 -0.341 0.000 0.763 63 P CB 0.336 31.759 31.700 -0.462 0.000 0.807 64 S N 2.483 118.216 115.700 0.054 0.000 4.120 64 S HA 0.255 4.723 4.470 -0.004 0.000 0.196 64 S C -0.674 173.977 174.600 0.085 0.000 1.447 64 S CA 0.129 58.370 58.200 0.069 0.000 0.939 64 S CB -1.215 62.007 63.200 0.036 0.000 1.496 64 S HN 0.295 nan 8.310 nan 0.000 0.460 65 Y N -0.092 120.156 120.300 -0.088 0.000 2.492 65 Y HA 0.587 5.135 4.550 -0.004 0.000 0.346 65 Y C -0.195 175.627 175.900 -0.129 0.000 0.997 65 Y CA -0.873 57.186 58.100 -0.069 0.000 1.025 65 Y CB 1.646 40.050 38.460 -0.093 0.000 1.263 65 Y HN 0.049 nan 8.280 nan 0.000 0.454 66 V N 2.293 122.173 119.914 -0.055 0.000 2.841 66 V HA 0.949 5.067 4.120 -0.004 0.000 0.310 66 V C -0.929 175.033 176.094 -0.219 0.000 1.090 66 V CA -0.826 61.341 62.300 -0.222 0.000 0.930 66 V CB 1.875 33.486 31.823 -0.354 0.000 1.014 66 V HN 0.848 nan 8.190 nan 0.000 0.425 67 A N 3.362 125.980 122.820 -0.337 0.000 2.515 67 A HA 0.925 5.243 4.320 -0.004 0.000 0.298 67 A C -1.627 175.689 177.584 -0.446 0.000 1.059 67 A CA -0.404 51.492 52.037 -0.235 0.000 0.698 67 A CB 1.443 20.416 19.000 -0.044 0.000 1.289 67 A HN 0.609 nan 8.150 nan 0.000 0.404 68 F N 1.205 121.174 119.950 0.031 0.000 2.467 68 F HA 0.546 5.071 4.527 -0.003 0.000 0.336 68 F C 1.025 176.851 175.800 0.043 0.000 1.123 68 F CA -0.207 57.816 58.000 0.038 0.000 0.964 68 F CB 2.614 41.649 39.000 0.058 0.000 1.136 68 F HN 0.610 nan 8.300 nan 0.000 0.447 69 T N 0.778 115.460 114.554 0.213 0.000 2.875 69 T HA 0.333 4.681 4.350 -0.004 0.000 0.284 69 T C -2.004 172.775 174.700 0.132 0.000 0.995 69 T CA -2.209 59.973 62.100 0.136 0.000 1.060 69 T CB 1.785 70.705 68.868 0.087 0.000 0.967 69 T HN 0.233 nan 8.240 nan 0.000 0.476 70 P HA -0.296 nan 4.420 nan 0.000 0.226 70 P C 1.392 178.729 177.300 0.061 0.000 1.154 70 P CA 1.926 65.068 63.100 0.070 0.000 0.918 70 P CB -0.017 31.716 31.700 0.056 0.000 0.790 71 E N -1.508 118.728 120.200 0.060 0.000 2.516 71 E HA 0.005 4.353 4.350 -0.004 0.000 0.199 71 E C 1.145 177.784 176.600 0.064 0.000 1.069 71 E CA 0.901 57.332 56.400 0.052 0.000 0.876 71 E CB -0.852 28.873 29.700 0.043 0.000 0.843 71 E HN 0.296 nan 8.360 nan 0.000 0.530 72 G N 1.631 110.486 108.800 0.093 0.000 2.131 72 G HA2 -0.307 3.650 3.960 -0.004 0.000 0.223 72 G HA3 -0.307 3.650 3.960 -0.004 0.000 0.223 72 G C -0.194 174.796 174.900 0.150 0.000 0.990 72 G CA 0.194 45.367 45.100 0.121 0.000 0.671 72 G HN 0.410 nan 8.290 nan 0.000 0.521 73 E N 0.081 120.356 120.200 0.125 0.000 2.338 73 E HA 0.423 4.771 4.350 -0.004 0.000 0.272 73 E C 0.633 177.301 176.600 0.113 0.000 1.029 73 E CA -0.703 55.755 56.400 0.097 0.000 0.872 73 E CB 0.412 30.142 29.700 0.051 0.000 1.015 73 E HN 0.324 nan 8.360 nan 0.000 0.417 74 R N 4.933 125.469 120.500 0.061 0.000 2.202 74 R HA 0.261 4.599 4.340 -0.004 0.000 0.334 74 R C -0.779 175.427 176.300 -0.157 0.000 1.036 74 R CA -0.389 55.650 56.100 -0.102 0.000 0.878 74 R CB 0.357 30.638 30.300 -0.032 0.000 1.067 74 R HN 0.497 nan 8.270 nan 0.000 0.457 75 L N 6.905 127.982 121.223 -0.243 0.000 2.282 75 L HA 0.478 4.816 4.340 -0.004 0.000 0.288 75 L C -0.399 176.358 176.870 -0.190 0.000 1.033 75 L CA -0.702 54.041 54.840 -0.162 0.000 0.807 75 L CB 1.541 43.534 42.059 -0.110 0.000 1.209 75 L HN 0.580 nan 8.230 nan 0.000 0.423 76 I N 2.708 123.203 120.570 -0.125 0.000 2.447 76 I HA 0.698 4.865 4.170 -0.004 0.000 0.287 76 I C 0.640 176.722 176.117 -0.058 0.000 1.023 76 I CA -0.218 61.020 61.300 -0.104 0.000 1.083 76 I CB 1.721 39.659 38.000 -0.104 0.000 1.245 76 I HN 0.833 nan 8.210 nan 0.000 0.434 77 G N 4.814 113.594 108.800 -0.035 0.000 2.601 77 G HA2 -0.214 3.744 3.960 -0.004 0.000 0.224 77 G HA3 -0.214 3.744 3.960 -0.004 0.000 0.224 77 G C 0.362 175.217 174.900 -0.075 0.000 1.171 77 G CA 0.146 45.226 45.100 -0.034 0.000 1.009 77 G HN 0.490 nan 8.290 nan 0.000 0.589 78 D N 0.966 121.327 120.400 -0.065 0.000 2.097 78 D HA -0.004 4.634 4.640 -0.004 0.000 0.195 78 D C 2.869 179.116 176.300 -0.089 0.000 0.989 78 D CA 2.042 55.992 54.000 -0.084 0.000 0.827 78 D CB -0.516 40.261 40.800 -0.038 0.000 0.966 78 D HN 0.730 nan 8.370 nan 0.000 0.456 79 A N 1.699 124.483 122.820 -0.059 0.000 1.884 79 A HA -0.242 4.076 4.320 -0.004 0.000 0.219 79 A C 2.393 179.944 177.584 -0.055 0.000 1.197 79 A CA 2.949 54.956 52.037 -0.050 0.000 0.637 79 A CB -0.920 18.055 19.000 -0.041 0.000 0.827 79 A HN 0.285 nan 8.150 nan 0.000 0.450 80 A N -0.599 122.187 122.820 -0.057 0.000 1.877 80 A HA -0.182 4.135 4.320 -0.004 0.000 0.216 80 A C 2.174 179.745 177.584 -0.021 0.000 1.186 80 A CA 2.169 54.194 52.037 -0.022 0.000 0.620 80 A CB -0.501 18.503 19.000 0.005 0.000 0.822 80 A HN 0.598 nan 8.150 nan 0.000 0.443 81 K N -0.728 119.557 120.400 -0.193 0.000 2.148 81 K HA -0.141 4.177 4.320 -0.004 0.000 0.204 81 K C 1.477 177.935 176.600 -0.237 0.000 1.050 81 K CA 1.510 57.511 56.287 -0.476 0.000 0.942 81 K CB -0.131 31.756 32.500 -1.022 0.000 0.724 81 K HN 0.421 nan 8.250 nan 0.000 0.446 82 N N 1.075 119.684 118.700 -0.152 0.000 2.333 82 N HA -0.121 4.617 4.740 -0.004 0.000 0.178 82 N C 0.058 175.542 175.510 -0.043 0.000 1.018 82 N CA 0.299 53.294 53.050 -0.090 0.000 0.882 82 N CB -0.072 38.373 38.487 -0.069 0.000 0.984 82 N HN 0.309 nan 8.380 nan 0.000 0.434 83 Q N 1.478 121.261 119.800 -0.028 0.000 2.751 83 Q HA -0.118 4.220 4.340 -0.004 0.000 0.338 83 Q C -0.355 175.655 176.000 0.015 0.000 1.085 83 Q CA 0.398 56.201 55.803 0.001 0.000 1.123 83 Q CB 0.015 28.761 28.738 0.013 0.000 0.975 83 Q HN 0.290 nan 8.270 nan 0.000 0.399 84 L N 5.698 126.932 121.223 0.017 0.000 2.657 84 L HA 0.289 4.626 4.340 -0.004 0.000 0.239 84 L C -1.021 175.869 176.870 0.033 0.000 1.215 84 L CA 0.067 54.921 54.840 0.023 0.000 1.161 84 L CB 0.414 42.485 42.059 0.019 0.000 1.436 84 L HN 0.615 nan 8.230 nan 0.000 0.414 85 T N -1.336 113.245 114.554 0.044 0.000 3.109 85 T HA 0.129 4.477 4.350 -0.004 0.000 0.311 85 T C 0.442 175.180 174.700 0.063 0.000 1.011 85 T CA -0.418 61.711 62.100 0.049 0.000 1.026 85 T CB 1.791 70.687 68.868 0.047 0.000 1.047 85 T HN 0.126 nan 8.240 nan 0.000 0.448 86 S N 3.040 118.775 115.700 0.059 0.000 2.768 86 S HA 0.049 4.517 4.470 -0.004 0.000 0.246 86 S C 0.920 175.564 174.600 0.074 0.000 1.006 86 S CA -0.666 57.573 58.200 0.066 0.000 1.075 86 S CB -0.516 62.716 63.200 0.053 0.000 0.786 86 S HN 0.696 nan 8.310 nan 0.000 0.468 87 N N 1.478 120.228 118.700 0.084 0.000 2.767 87 N HA 0.179 4.917 4.740 -0.004 0.000 0.238 87 N C -2.794 172.793 175.510 0.128 0.000 1.083 87 N CA -1.447 51.662 53.050 0.098 0.000 0.964 87 N CB 0.975 39.519 38.487 0.094 0.000 1.252 87 N HN 0.067 nan 8.380 nan 0.000 0.512 88 P HA -0.057 nan 4.420 nan 0.000 0.226 88 P C 0.622 178.061 177.300 0.231 0.000 1.153 88 P CA 0.937 64.153 63.100 0.193 0.000 0.777 88 P CB 0.366 32.181 31.700 0.192 0.000 0.794 89 E N -0.272 120.042 120.200 0.190 0.000 2.265 89 E HA -0.145 4.203 4.350 -0.004 0.000 0.196 89 E C 0.813 177.543 176.600 0.217 0.000 0.996 89 E CA 1.041 57.565 56.400 0.205 0.000 0.832 89 E CB -0.990 28.798 29.700 0.147 0.000 0.756 89 E HN 0.459 nan 8.360 nan 0.000 0.491 90 N N -0.115 118.702 118.700 0.195 0.000 2.214 90 N HA 0.035 4.772 4.740 -0.004 0.000 0.214 90 N C -0.814 174.823 175.510 0.212 0.000 1.132 90 N CA 0.207 53.384 53.050 0.212 0.000 0.856 90 N CB 0.924 39.533 38.487 0.205 0.000 1.020 90 N HN 0.043 nan 8.380 nan 0.000 0.509 91 T N -1.793 112.862 114.554 0.168 0.000 2.815 91 T HA 0.492 4.840 4.350 -0.004 0.000 0.289 91 T C -0.316 174.384 174.700 -0.000 0.000 1.000 91 T CA -0.717 61.453 62.100 0.118 0.000 0.958 91 T CB 1.218 70.206 68.868 0.200 0.000 0.944 91 T HN -0.276 nan 8.240 nan 0.000 0.442 92 V N 5.512 125.276 119.914 -0.249 0.000 2.509 92 V HA 0.799 4.917 4.120 -0.004 0.000 0.284 92 V C -0.181 175.628 176.094 -0.474 0.000 1.047 92 V CA -0.660 61.199 62.300 -0.735 0.000 0.952 92 V CB 0.144 31.571 31.823 -0.660 0.000 0.988 92 V HN 0.962 nan 8.190 nan 0.000 0.469 93 F N 0.152 119.756 119.950 -0.578 0.000 2.745 93 F HA 0.745 5.270 4.527 -0.004 0.000 0.316 93 F C -0.027 175.694 175.800 -0.133 0.000 1.155 93 F CA -1.401 56.273 58.000 -0.545 0.000 0.937 93 F CB 1.054 39.382 39.000 -1.120 0.000 1.361 93 F HN 0.407 nan 8.300 nan 0.000 0.472 94 D N -0.348 120.102 120.400 0.083 0.000 2.981 94 D HA -0.164 4.474 4.640 -0.004 0.000 0.223 94 D C 1.128 177.471 176.300 0.072 0.000 1.151 94 D CA 1.080 55.157 54.000 0.128 0.000 0.827 94 D CB -1.096 39.814 40.800 0.183 0.000 1.101 94 D HN 0.957 nan 8.370 nan 0.000 0.426 95 A N -0.171 122.663 122.820 0.025 0.000 2.121 95 A HA -0.138 4.180 4.320 -0.004 0.000 0.218 95 A C 2.012 179.629 177.584 0.056 0.000 1.154 95 A CA 1.710 53.764 52.037 0.028 0.000 0.679 95 A CB -0.146 18.833 19.000 -0.034 0.000 0.795 95 A HN 0.298 nan 8.150 nan 0.000 0.458 96 K N -0.092 120.358 120.400 0.083 0.000 2.148 96 K HA -0.077 4.241 4.320 -0.004 0.000 0.204 96 K C 1.983 178.677 176.600 0.158 0.000 1.050 96 K CA 0.941 57.315 56.287 0.146 0.000 0.942 96 K CB -0.123 32.473 32.500 0.160 0.000 0.724 96 K HN 0.444 nan 8.250 nan 0.000 0.446 97 R N -0.017 120.554 120.500 0.118 0.000 2.241 97 R HA -0.060 4.277 4.340 -0.004 0.000 0.224 97 R C 1.654 177.997 176.300 0.073 0.000 1.101 97 R CA 0.823 56.985 56.100 0.102 0.000 0.995 97 R CB 0.037 30.389 30.300 0.087 0.000 0.870 97 R HN 0.241 nan 8.270 nan 0.000 0.463 98 L N -0.513 120.747 121.223 0.061 0.000 2.642 98 L HA 0.248 4.585 4.340 -0.004 0.000 0.233 98 L C 1.024 177.896 176.870 0.003 0.000 1.077 98 L CA -0.388 54.477 54.840 0.042 0.000 0.879 98 L CB 0.368 42.473 42.059 0.076 0.000 1.151 98 L HN 0.058 nan 8.230 nan 0.000 0.495 99 I N 1.046 121.605 120.570 -0.018 0.000 2.872 99 I HA -0.006 4.161 4.170 -0.004 0.000 0.291 99 I C 1.538 177.560 176.117 -0.158 0.000 1.216 99 I CA 1.262 62.520 61.300 -0.068 0.000 1.424 99 I CB 0.818 38.793 38.000 -0.041 0.000 1.351 99 I HN 0.410 nan 8.210 nan 0.000 0.592 100 G N 5.875 114.596 108.800 -0.131 0.000 2.216 100 G HA2 -0.328 3.630 3.960 -0.004 0.000 0.269 100 G HA3 -0.328 3.630 3.960 -0.004 0.000 0.269 100 G C 0.491 175.330 174.900 -0.101 0.000 0.981 100 G CA 0.452 45.467 45.100 -0.143 0.000 0.658 100 G HN 0.661 nan 8.290 nan 0.000 0.539 101 R N 0.310 120.770 120.500 -0.067 0.000 2.573 101 R HA 0.591 4.929 4.340 -0.004 0.000 0.272 101 R C 0.713 177.032 176.300 0.030 0.000 1.009 101 R CA 0.081 56.165 56.100 -0.026 0.000 1.059 101 R CB 0.817 31.102 30.300 -0.026 0.000 1.112 101 R HN 0.321 nan 8.270 nan 0.000 0.517 102 T N -2.283 112.296 114.554 0.042 0.000 2.922 102 T HA 0.027 4.375 4.350 -0.004 0.000 0.285 102 T C 1.158 175.933 174.700 0.125 0.000 1.005 102 T CA -0.916 61.244 62.100 0.100 0.000 1.061 102 T CB 1.068 69.987 68.868 0.086 0.000 1.007 102 T HN 0.799 nan 8.240 nan 0.000 0.502 103 W N 3.454 124.775 121.300 0.035 0.000 2.304 103 W HA -0.259 4.399 4.660 -0.003 0.000 0.315 103 W C 1.060 177.589 176.519 0.018 0.000 1.233 103 W CA 2.154 59.519 57.345 0.033 0.000 1.261 103 W CB -0.505 28.975 29.460 0.034 0.000 1.150 103 W HN 0.897 nan 8.180 nan 0.000 0.494 104 N N 1.077 119.723 118.700 -0.091 0.000 2.421 104 N HA -0.076 4.662 4.740 -0.004 0.000 0.201 104 N C -0.347 175.070 175.510 -0.154 0.000 1.198 104 N CA 0.398 53.331 53.050 -0.195 0.000 0.838 104 N CB -1.095 37.407 38.487 0.024 0.000 1.011 104 N HN -0.058 nan 8.380 nan 0.000 0.463 105 D N 1.101 121.415 120.400 -0.144 0.000 2.383 105 D HA 0.125 4.763 4.640 -0.004 0.000 0.252 105 D C -1.537 174.692 176.300 -0.119 0.000 1.166 105 D CA -1.972 51.973 54.000 -0.092 0.000 0.879 105 D CB 1.664 42.428 40.800 -0.060 0.000 1.164 105 D HN 0.013 nan 8.370 nan 0.000 0.462 106 P HA -0.126 nan 4.420 nan 0.000 0.219 106 P C 1.379 178.642 177.300 -0.061 0.000 1.146 106 P CA 0.772 63.825 63.100 -0.078 0.000 0.808 106 P CB 0.253 31.925 31.700 -0.047 0.000 0.779 107 S N -1.027 114.649 115.700 -0.040 0.000 2.368 107 S HA -0.109 4.359 4.470 -0.004 0.000 0.225 107 S C 1.853 176.442 174.600 -0.018 0.000 1.030 107 S CA 1.243 59.440 58.200 -0.005 0.000 0.999 107 S CB -0.950 62.259 63.200 0.014 0.000 0.844 107 S HN -0.111 nan 8.310 nan 0.000 0.459 108 V N 1.977 121.845 119.914 -0.076 0.000 2.379 108 V HA -0.068 4.050 4.120 -0.004 0.000 0.245 108 V C 2.706 178.681 176.094 -0.198 0.000 1.044 108 V CA 1.423 63.653 62.300 -0.116 0.000 1.036 108 V CB -0.598 31.136 31.823 -0.150 0.000 0.664 108 V HN 0.461 nan 8.190 nan 0.000 0.453 109 Q N -0.457 119.186 119.800 -0.261 0.000 2.170 109 Q HA -0.203 4.135 4.340 -0.004 0.000 0.203 109 Q C 2.250 178.155 176.000 -0.158 0.000 0.976 109 Q CA 1.271 56.907 55.803 -0.279 0.000 0.858 109 Q CB -0.302 28.270 28.738 -0.276 0.000 0.907 109 Q HN 0.571 nan 8.270 nan 0.000 0.433 110 Q N 0.263 120.023 119.800 -0.068 0.000 2.137 110 Q HA -0.077 4.261 4.340 -0.004 0.000 0.198 110 Q C 1.420 177.493 176.000 0.121 0.000 0.960 110 Q CA 0.912 56.731 55.803 0.028 0.000 0.847 110 Q CB 0.130 28.918 28.738 0.084 0.000 0.915 110 Q HN 0.386 nan 8.270 nan 0.000 0.448 111 D N 0.364 120.832 120.400 0.113 0.000 2.162 111 D HA -0.014 4.624 4.640 -0.004 0.000 0.203 111 D C 1.969 178.314 176.300 0.075 0.000 0.967 111 D CA 0.178 54.305 54.000 0.213 0.000 0.840 111 D CB 0.026 40.919 40.800 0.156 0.000 0.972 111 D HN 0.177 nan 8.370 nan 0.000 0.482 112 I N 1.178 121.708 120.570 -0.066 0.000 2.229 112 I HA -0.330 3.838 4.170 -0.004 0.000 0.250 112 I C 1.942 177.937 176.117 -0.204 0.000 1.096 112 I CA 1.398 62.610 61.300 -0.147 0.000 1.358 112 I CB 0.035 37.932 38.000 -0.173 0.000 1.047 112 I HN -0.037 nan 8.210 nan 0.000 0.422 113 K N -0.349 119.860 120.400 -0.318 0.000 2.442 113 K HA -0.094 4.223 4.320 -0.004 0.000 0.198 113 K C 0.876 177.062 176.600 -0.690 0.000 1.042 113 K CA 1.071 57.006 56.287 -0.587 0.000 0.958 113 K CB 0.025 31.980 32.500 -0.909 0.000 0.766 113 K HN 0.317 nan 8.250 nan 0.000 0.474 114 F N 0.089 119.992 119.950 -0.079 0.000 2.729 114 F HA 0.242 4.767 4.527 -0.003 0.000 0.315 114 F C 0.145 175.908 175.800 -0.062 0.000 1.102 114 F CA -0.585 57.389 58.000 -0.043 0.000 1.204 114 F CB 0.481 39.472 39.000 -0.014 0.000 1.052 114 F HN -0.238 nan 8.300 nan 0.000 0.551 115 L N 3.656 124.834 121.223 -0.075 0.000 2.264 115 L HA 0.321 4.658 4.340 -0.004 0.000 0.289 115 L C -1.265 175.408 176.870 -0.327 0.000 1.044 115 L CA -1.552 53.083 54.840 -0.342 0.000 0.807 115 L CB 1.089 42.683 42.059 -0.776 0.000 1.192 115 L HN -0.164 nan 8.230 nan 0.000 0.425 116 P HA -0.046 nan 4.420 nan 0.000 0.236 116 P C -0.057 177.266 177.300 0.037 0.000 1.177 116 P CA 0.589 63.698 63.100 0.015 0.000 0.773 116 P CB 0.020 31.846 31.700 0.209 0.000 0.878 117 F N -0.365 119.583 119.950 -0.004 0.000 2.509 117 F HA 0.762 5.286 4.527 -0.004 0.000 0.334 117 F C 0.349 176.158 175.800 0.014 0.000 1.060 117 F CA -2.338 55.667 58.000 0.008 0.000 0.997 117 F CB 0.316 39.302 39.000 -0.023 0.000 1.271 117 F HN -0.437 nan 8.300 nan 0.000 0.488 118 K N 1.010 121.583 120.400 0.288 0.000 2.227 118 K HA 0.588 4.905 4.320 -0.004 0.000 0.280 118 K C -1.792 174.946 176.600 0.231 0.000 1.041 118 K CA -0.372 56.015 56.287 0.167 0.000 0.905 118 K CB 1.123 33.696 32.500 0.122 0.000 1.068 118 K HN 0.652 nan 8.250 nan 0.000 0.470 119 V N 5.845 125.866 119.914 0.178 0.000 2.448 119 V HA 0.498 4.616 4.120 -0.004 0.000 0.295 119 V C -0.754 175.518 176.094 0.297 0.000 1.025 119 V CA -0.841 61.619 62.300 0.266 0.000 0.859 119 V CB 1.367 33.332 31.823 0.236 0.000 0.988 119 V HN 0.679 nan 8.190 nan 0.000 0.431 120 V N 1.240 121.257 119.914 0.172 0.000 2.735 120 V HA 0.625 4.743 4.120 -0.004 0.000 0.310 120 V C -0.190 175.651 176.094 -0.422 0.000 1.061 120 V CA -0.966 61.224 62.300 -0.183 0.000 0.913 120 V CB 1.861 33.587 31.823 -0.162 0.000 1.005 120 V HN 0.906 nan 8.190 nan 0.000 0.428 121 E N 2.829 122.281 120.200 -1.247 0.000 2.383 121 E HA 0.233 4.581 4.350 -0.004 0.000 0.257 121 E C -0.436 175.849 176.600 -0.525 0.000 1.079 121 E CA 0.078 55.855 56.400 -1.038 0.000 0.934 121 E CB 0.428 29.113 29.700 -1.692 0.000 0.978 121 E HN 0.733 nan 8.360 nan 0.000 0.462 122 K N 4.116 124.311 120.400 -0.342 0.000 2.535 122 K HA 0.154 4.472 4.320 -0.004 0.000 0.250 122 K C -0.845 175.530 176.600 -0.376 0.000 0.948 122 K CA -0.685 55.289 56.287 -0.521 0.000 0.796 122 K CB 0.842 32.717 32.500 -1.043 0.000 1.216 122 K HN 0.426 nan 8.250 nan 0.000 0.432 123 K N 2.806 123.049 120.400 -0.261 0.000 3.071 123 K HA -0.264 4.054 4.320 -0.004 0.000 0.262 123 K C -0.036 176.583 176.600 0.031 0.000 0.977 123 K CA 1.234 57.474 56.287 -0.078 0.000 0.721 123 K CB -2.038 30.456 32.500 -0.011 0.000 1.293 123 K HN 1.140 nan 8.250 nan 0.000 0.475 124 T N -4.917 109.645 114.554 0.013 0.000 6.974 124 T HA -0.312 4.035 4.350 -0.004 0.000 0.287 124 T C 0.062 174.878 174.700 0.194 0.000 2.146 124 T CA 1.958 64.112 62.100 0.091 0.000 3.451 124 T CB -1.151 67.765 68.868 0.081 0.000 1.630 124 T HN 0.530 nan 8.240 nan 0.000 1.173 125 K N 1.976 122.515 120.400 0.232 0.000 2.185 125 K HA 0.659 4.977 4.320 -0.004 0.000 0.240 125 K C -3.040 173.813 176.600 0.421 0.000 0.983 125 K CA -2.475 54.000 56.287 0.313 0.000 0.873 125 K CB 1.356 34.037 32.500 0.302 0.000 1.118 125 K HN 0.030 nan 8.250 nan 0.000 0.441 126 P HA 0.106 nan 4.420 nan 0.000 0.262 126 P C -1.227 176.308 177.300 0.391 0.000 1.620 126 P CA -0.227 63.178 63.100 0.509 0.000 1.089 126 P CB -0.032 31.928 31.700 0.432 0.000 1.601 127 Y N 2.412 122.789 120.300 0.129 0.000 2.330 127 Y HA 0.231 4.779 4.550 -0.003 0.000 0.341 127 Y C 1.330 177.312 175.900 0.136 0.000 1.278 127 Y CA -0.128 58.031 58.100 0.100 0.000 1.453 127 Y CB 0.461 38.934 38.460 0.022 0.000 1.342 127 Y HN 0.220 nan 8.280 nan 0.000 0.590 128 I N 1.682 122.424 120.570 0.288 0.000 2.377 128 I HA 0.257 4.425 4.170 -0.004 0.000 0.293 128 I C -0.426 175.820 176.117 0.214 0.000 0.987 128 I CA -0.574 60.891 61.300 0.274 0.000 1.185 128 I CB 1.438 39.571 38.000 0.222 0.000 1.341 128 I HN 0.433 nan 8.210 nan 0.000 0.455 129 Q N 6.712 126.619 119.800 0.179 0.000 2.322 129 Q HA 0.715 5.052 4.340 -0.004 0.000 0.265 129 Q C -1.479 174.581 176.000 0.101 0.000 0.985 129 Q CA -0.683 55.169 55.803 0.081 0.000 0.849 129 Q CB 1.952 30.716 28.738 0.043 0.000 1.274 129 Q HN 0.613 nan 8.270 nan 0.000 0.449 130 V N -0.042 119.899 119.914 0.046 0.000 3.049 130 V HA 0.519 4.637 4.120 -0.004 0.000 0.309 130 V C -1.171 174.896 176.094 -0.044 0.000 1.148 130 V CA -1.202 61.135 62.300 0.062 0.000 0.990 130 V CB 2.145 34.074 31.823 0.175 0.000 1.039 130 V HN 0.657 nan 8.190 nan 0.000 0.430 131 D N 1.647 122.040 120.400 -0.011 0.000 2.308 131 D HA 0.538 5.176 4.640 -0.004 0.000 0.251 131 D C 0.345 176.587 176.300 -0.096 0.000 1.127 131 D CA 0.076 54.046 54.000 -0.049 0.000 0.876 131 D CB 1.863 42.665 40.800 0.005 0.000 1.176 131 D HN 0.551 nan 8.370 nan 0.000 0.446 132 I N 1.096 121.548 120.570 -0.197 0.000 4.057 132 I HA 0.289 4.456 4.170 -0.004 0.000 0.334 132 I C 0.691 176.773 176.117 -0.059 0.000 1.308 132 I CA 0.407 61.499 61.300 -0.347 0.000 1.125 132 I CB 0.187 37.920 38.000 -0.446 0.000 1.034 132 I HN 0.592 nan 8.210 nan 0.000 0.401 133 G N -0.798 107.994 108.800 -0.013 0.000 2.634 133 G HA2 0.388 4.346 3.960 -0.004 0.000 0.568 133 G HA3 0.388 4.346 3.960 -0.004 0.000 0.568 133 G C 0.405 175.305 174.900 0.000 0.000 1.495 133 G CA -0.560 44.553 45.100 0.020 0.000 0.903 133 G HN 0.538 nan 8.290 nan 0.000 0.646 134 G N -0.100 108.706 108.800 0.010 0.000 2.305 134 G HA2 0.320 4.278 3.960 -0.004 0.000 0.287 134 G HA3 0.320 4.278 3.960 -0.004 0.000 0.287 134 G C 2.207 177.102 174.900 -0.007 0.000 1.036 134 G CA 1.388 46.490 45.100 0.003 0.000 0.887 134 G HN 2.990 nan 8.290 nan 0.000 0.505 135 G N -1.691 107.105 108.800 -0.007 0.000 2.175 135 G HA2 -0.336 3.621 3.960 -0.004 0.000 0.265 135 G HA3 -0.336 3.621 3.960 -0.004 0.000 0.265 135 G C 0.455 175.334 174.900 -0.034 0.000 0.979 135 G CA 0.946 46.036 45.100 -0.015 0.000 0.663 135 G HN 1.178 nan 8.290 nan 0.000 0.533 136 Q N 1.168 120.941 119.800 -0.045 0.000 2.244 136 Q HA 0.275 4.612 4.340 -0.004 0.000 0.276 136 Q C 0.157 176.096 176.000 -0.102 0.000 1.122 136 Q CA 0.525 56.285 55.803 -0.070 0.000 0.920 136 Q CB 0.377 29.071 28.738 -0.073 0.000 1.186 136 Q HN 0.279 nan 8.270 nan 0.000 0.393 137 T N 4.349 118.841 114.554 -0.103 0.000 2.856 137 T HA 0.294 4.641 4.350 -0.004 0.000 0.292 137 T C -0.043 174.543 174.700 -0.190 0.000 0.980 137 T CA -0.409 61.616 62.100 -0.125 0.000 1.091 137 T CB 0.646 69.459 68.868 -0.091 0.000 0.936 137 T HN 0.217 nan 8.240 nan 0.000 0.503 138 K N 2.438 122.673 120.400 -0.276 0.000 2.422 138 K HA 0.461 4.779 4.320 -0.004 0.000 0.251 138 K C -0.310 175.986 176.600 -0.507 0.000 0.933 138 K CA -0.742 55.271 56.287 -0.457 0.000 0.798 138 K CB 2.176 34.250 32.500 -0.710 0.000 1.238 138 K HN 0.734 nan 8.250 nan 0.000 0.428 139 T N -0.764 113.511 114.554 -0.466 0.000 2.829 139 T HA 0.693 5.041 4.350 -0.004 0.000 0.282 139 T C -0.279 174.177 174.700 -0.407 0.000 0.990 139 T CA -0.557 61.388 62.100 -0.258 0.000 1.028 139 T CB 0.235 69.086 68.868 -0.027 0.000 0.951 139 T HN 0.216 nan 8.240 nan 0.000 0.460 140 F N 1.038 121.068 119.950 0.132 0.000 2.529 140 F HA 0.648 5.173 4.527 -0.003 0.000 0.320 140 F C 0.626 176.272 175.800 -0.256 0.000 1.118 140 F CA -1.336 56.659 58.000 -0.009 0.000 0.915 140 F CB 1.541 40.536 39.000 -0.008 0.000 1.161 140 F HN 0.928 nan 8.300 nan 0.000 0.445 141 A N 4.499 127.039 122.820 -0.467 0.000 2.498 141 A HA 0.329 4.647 4.320 -0.004 0.000 0.239 141 A C -1.681 175.756 177.584 -0.245 0.000 1.068 141 A CA -0.973 50.599 52.037 -0.775 0.000 0.766 141 A CB -0.073 18.491 19.000 -0.726 0.000 1.003 141 A HN 0.623 nan 8.150 nan 0.000 0.497 142 P HA -0.223 nan 4.420 nan 0.000 0.218 142 P C 1.194 178.451 177.300 -0.071 0.000 1.146 142 P CA 1.703 64.763 63.100 -0.068 0.000 0.820 142 P CB 0.146 31.829 31.700 -0.028 0.000 0.778 143 E N 0.144 120.290 120.200 -0.089 0.000 2.358 143 E HA -0.144 4.204 4.350 -0.004 0.000 0.195 143 E C 1.378 177.942 176.600 -0.059 0.000 1.010 143 E CA 0.973 57.336 56.400 -0.061 0.000 0.856 143 E CB -0.591 29.077 29.700 -0.053 0.000 0.795 143 E HN 0.367 nan 8.360 nan 0.000 0.504 144 E N 0.641 120.802 120.200 -0.064 0.000 2.086 144 E HA -0.026 4.322 4.350 -0.004 0.000 0.190 144 E C 2.180 178.699 176.600 -0.136 0.000 0.975 144 E CA 0.394 56.765 56.400 -0.048 0.000 0.813 144 E CB 0.085 29.824 29.700 0.065 0.000 0.768 144 E HN 0.187 nan 8.360 nan 0.000 0.457 145 I N 1.293 121.769 120.570 -0.157 0.000 2.127 145 I HA -0.239 3.929 4.170 -0.004 0.000 0.241 145 I C 2.363 178.397 176.117 -0.138 0.000 1.075 145 I CA 1.251 62.432 61.300 -0.199 0.000 1.334 145 I CB -1.265 36.629 38.000 -0.176 0.000 1.040 145 I HN -0.004 nan 8.210 nan 0.000 0.405 146 S N 0.874 116.522 115.700 -0.087 0.000 2.370 146 S HA -0.156 4.312 4.470 -0.004 0.000 0.226 146 S C 2.205 176.771 174.600 -0.056 0.000 1.033 146 S CA 1.430 59.597 58.200 -0.054 0.000 1.011 146 S CB -0.328 62.859 63.200 -0.021 0.000 0.852 146 S HN 0.572 nan 8.310 nan 0.000 0.457 147 A N 0.857 123.640 122.820 -0.062 0.000 1.972 147 A HA -0.084 4.234 4.320 -0.004 0.000 0.219 147 A C 2.090 179.634 177.584 -0.067 0.000 1.169 147 A CA 1.425 53.430 52.037 -0.054 0.000 0.635 147 A CB -0.538 18.436 19.000 -0.044 0.000 0.810 147 A HN 0.489 nan 8.150 nan 0.000 0.446 148 M N -0.944 118.594 119.600 -0.104 0.000 2.067 148 M HA -0.139 4.339 4.480 -0.004 0.000 0.260 148 M C 2.126 178.372 176.300 -0.091 0.000 1.069 148 M CA 1.603 56.832 55.300 -0.119 0.000 1.117 148 M CB -0.415 32.069 32.600 -0.194 0.000 1.334 148 M HN 0.263 nan 8.290 nan 0.000 0.407 149 V N 0.411 120.275 119.914 -0.083 0.000 2.231 149 V HA -0.312 3.806 4.120 -0.004 0.000 0.248 149 V C 2.297 178.370 176.094 -0.035 0.000 1.054 149 V CA 1.700 63.969 62.300 -0.052 0.000 1.015 149 V CB -0.815 30.986 31.823 -0.036 0.000 0.638 149 V HN 0.368 nan 8.190 nan 0.000 0.444 150 L N -0.049 121.154 121.223 -0.032 0.000 2.043 150 L HA -0.201 4.137 4.340 -0.004 0.000 0.212 150 L C 2.637 179.493 176.870 -0.023 0.000 1.075 150 L CA 2.388 57.214 54.840 -0.023 0.000 0.752 150 L CB -1.568 40.477 42.059 -0.023 0.000 0.891 150 L HN 0.371 nan 8.230 nan 0.000 0.432 151 T N -1.100 113.437 114.554 -0.030 0.000 2.737 151 T HA -0.273 4.075 4.350 -0.004 0.000 0.269 151 T C 1.966 176.654 174.700 -0.021 0.000 1.040 151 T CA 1.825 63.911 62.100 -0.025 0.000 1.142 151 T CB -0.075 68.774 68.868 -0.031 0.000 0.861 151 T HN 0.141 nan 8.240 nan 0.000 0.456 152 K N 0.660 121.044 120.400 -0.027 0.000 2.103 152 K HA 0.064 4.382 4.320 -0.004 0.000 0.204 152 K C 2.091 178.684 176.600 -0.011 0.000 1.052 152 K CA 1.147 57.421 56.287 -0.022 0.000 0.945 152 K CB -0.278 32.204 32.500 -0.030 0.000 0.722 152 K HN 0.157 nan 8.250 nan 0.000 0.443 153 M N 1.023 120.616 119.600 -0.011 0.000 2.132 153 M HA -0.081 4.397 4.480 -0.004 0.000 0.263 153 M C 2.061 178.358 176.300 -0.005 0.000 1.065 153 M CA 1.602 56.897 55.300 -0.008 0.000 1.122 153 M CB -1.009 31.586 32.600 -0.009 0.000 1.365 153 M HN 0.214 nan 8.290 nan 0.000 0.411 154 K N 0.657 121.056 120.400 -0.003 0.000 2.147 154 K HA -0.175 4.143 4.320 -0.004 0.000 0.205 154 K C 1.703 178.311 176.600 0.013 0.000 1.049 154 K CA 1.402 57.692 56.287 0.005 0.000 0.936 154 K CB 0.094 32.596 32.500 0.002 0.000 0.722 154 K HN 0.410 nan 8.250 nan 0.000 0.446 155 E N -0.480 119.724 120.200 0.008 0.000 2.076 155 E HA -0.086 4.261 4.350 -0.004 0.000 0.190 155 E C 1.849 178.463 176.600 0.023 0.000 0.979 155 E CA 1.408 57.816 56.400 0.013 0.000 0.807 155 E CB 0.101 29.804 29.700 0.005 0.000 0.761 155 E HN 0.309 nan 8.360 nan 0.000 0.454 156 T N 1.022 115.586 114.554 0.017 0.000 2.699 156 T HA -0.231 4.117 4.350 -0.004 0.000 0.268 156 T C 1.939 176.667 174.700 0.046 0.000 1.036 156 T CA 1.394 63.507 62.100 0.023 0.000 1.147 156 T CB -0.227 68.641 68.868 0.000 0.000 0.862 156 T HN 0.240 nan 8.240 nan 0.000 0.446 157 A N 1.597 124.439 122.820 0.036 0.000 1.873 157 A HA -0.090 4.228 4.320 -0.004 0.000 0.215 157 A C 2.210 179.864 177.584 0.116 0.000 1.186 157 A CA 1.424 53.499 52.037 0.063 0.000 0.616 157 A CB -0.495 18.525 19.000 0.032 0.000 0.823 157 A HN 0.573 nan 8.150 nan 0.000 0.442 158 E N -0.017 120.227 120.200 0.074 0.000 2.153 158 E HA -0.108 4.240 4.350 -0.004 0.000 0.194 158 E C 2.244 178.880 176.600 0.061 0.000 0.988 158 E CA 0.851 57.288 56.400 0.062 0.000 0.811 158 E CB -0.292 29.431 29.700 0.039 0.000 0.746 158 E HN 0.615 nan 8.360 nan 0.000 0.466 159 A N 1.031 123.892 122.820 0.069 0.000 1.877 159 A HA -0.213 4.105 4.320 -0.004 0.000 0.216 159 A C 2.050 179.680 177.584 0.076 0.000 1.186 159 A CA 1.332 53.405 52.037 0.059 0.000 0.620 159 A CB -0.774 18.261 19.000 0.058 0.000 0.822 159 A HN 0.391 nan 8.150 nan 0.000 0.443 160 Y N 0.160 120.455 120.300 -0.009 0.000 2.181 160 Y HA -0.106 4.442 4.550 -0.004 0.000 0.288 160 Y C 1.902 177.794 175.900 -0.012 0.000 1.146 160 Y CA 1.919 60.012 58.100 -0.012 0.000 1.164 160 Y CB -0.137 38.314 38.460 -0.015 0.000 0.982 160 Y HN 0.207 nan 8.280 nan 0.000 0.515 161 L N -1.270 119.994 121.223 0.068 0.000 2.162 161 L HA 0.147 4.485 4.340 -0.004 0.000 0.205 161 L C 1.846 178.684 176.870 -0.054 0.000 1.086 161 L CA 0.960 55.803 54.840 0.005 0.000 0.778 161 L CB -0.418 41.701 42.059 0.100 0.000 0.928 161 L HN 0.430 nan 8.230 nan 0.000 0.446 162 G N 0.711 109.495 108.800 -0.026 0.000 2.134 162 G HA2 -0.224 3.733 3.960 -0.004 0.000 0.209 162 G HA3 -0.224 3.733 3.960 -0.004 0.000 0.209 162 G C -0.018 174.876 174.900 -0.010 0.000 0.993 162 G CA 0.364 45.446 45.100 -0.030 0.000 0.669 162 G HN 0.472 nan 8.290 nan 0.000 0.519 163 K N -1.332 119.073 120.400 0.007 0.000 2.579 163 K HA 0.751 5.069 4.320 -0.004 0.000 0.284 163 K C -0.594 176.020 176.600 0.025 0.000 0.990 163 K CA -1.398 54.897 56.287 0.013 0.000 0.880 163 K CB 1.087 33.594 32.500 0.012 0.000 1.488 163 K HN -0.059 nan 8.250 nan 0.000 0.425 164 K N 1.055 121.470 120.400 0.025 0.000 2.401 164 K HA 0.195 4.513 4.320 -0.004 0.000 0.278 164 K C -0.295 176.330 176.600 0.042 0.000 1.018 164 K CA -0.365 55.940 56.287 0.031 0.000 0.981 164 K CB 0.945 33.462 32.500 0.029 0.000 0.933 164 K HN 0.460 nan 8.250 nan 0.000 0.477 165 V N 2.557 122.498 119.914 0.046 0.000 2.539 165 V HA 0.222 4.340 4.120 -0.004 0.000 0.292 165 V C 1.203 177.339 176.094 0.069 0.000 1.045 165 V CA -0.266 62.069 62.300 0.059 0.000 0.945 165 V CB 1.504 33.357 31.823 0.050 0.000 0.993 165 V HN 0.989 nan 8.190 nan 0.000 0.464 166 T N -0.431 114.196 114.554 0.121 0.000 2.969 166 T HA 0.310 4.658 4.350 -0.004 0.000 0.258 166 T C 0.176 174.918 174.700 0.070 0.000 0.962 166 T CA 0.090 62.274 62.100 0.140 0.000 0.903 166 T CB 0.129 69.167 68.868 0.283 0.000 1.177 166 T HN 0.621 nan 8.240 nan 0.000 0.511 167 H N 0.472 119.544 119.070 0.004 0.000 2.930 167 H HA 0.847 5.400 4.556 -0.004 0.000 0.371 167 H C -0.865 174.462 175.328 -0.002 0.000 1.169 167 H CA -0.249 55.800 56.048 0.001 0.000 1.157 167 H CB 2.109 31.871 29.762 0.001 0.000 1.789 167 H HN 0.479 nan 8.280 nan 0.000 0.547 168 A N 1.572 124.445 122.820 0.088 0.000 2.572 168 A HA 0.666 4.984 4.320 -0.004 0.000 0.295 168 A C -1.482 176.117 177.584 0.026 0.000 1.072 168 A CA -0.613 51.448 52.037 0.040 0.000 0.691 168 A CB 1.299 20.305 19.000 0.010 0.000 1.291 168 A HN 0.406 nan 8.150 nan 0.000 0.404 169 V N 1.048 120.967 119.914 0.009 0.000 2.435 169 V HA 0.654 4.772 4.120 -0.004 0.000 0.290 169 V C -0.478 175.605 176.094 -0.018 0.000 1.030 169 V CA -0.395 61.901 62.300 -0.007 0.000 0.881 169 V CB 1.428 33.241 31.823 -0.017 0.000 0.983 169 V HN 0.738 nan 8.190 nan 0.000 0.445 170 V N 3.133 123.033 119.914 -0.023 0.000 2.841 170 V HA 0.615 4.733 4.120 -0.004 0.000 0.310 170 V C -0.026 176.039 176.094 -0.048 0.000 1.090 170 V CA -0.640 61.642 62.300 -0.030 0.000 0.930 170 V CB 2.617 34.430 31.823 -0.017 0.000 1.014 170 V HN 0.975 nan 8.190 nan 0.000 0.425 171 T N 0.995 115.507 114.554 -0.070 0.000 2.859 171 T HA 0.856 5.204 4.350 -0.004 0.000 0.281 171 T C -0.487 174.109 174.700 -0.173 0.000 1.005 171 T CA -0.686 61.346 62.100 -0.113 0.000 1.025 171 T CB 1.690 70.492 68.868 -0.109 0.000 0.977 171 T HN 1.155 nan 8.240 nan 0.000 0.458 172 V N -1.103 118.653 119.914 -0.264 0.000 3.007 172 V HA 0.815 4.933 4.120 -0.004 0.000 0.311 172 V C -3.152 172.554 176.094 -0.647 0.000 1.120 172 V CA -3.158 58.827 62.300 -0.526 0.000 0.980 172 V CB 1.721 33.313 31.823 -0.385 0.000 1.033 172 V HN 0.695 nan 8.190 nan 0.000 0.429 173 P HA 0.308 nan 4.420 nan 0.000 0.271 173 P C 0.567 177.449 177.300 -0.697 0.000 1.244 173 P CA 0.407 63.003 63.100 -0.841 0.000 0.793 173 P CB 0.821 31.792 31.700 -1.215 0.000 0.984 174 A N 0.764 123.319 122.820 -0.441 0.000 2.119 174 A HA -0.118 4.199 4.320 -0.004 0.000 0.216 174 A C 1.385 178.925 177.584 -0.074 0.000 1.152 174 A CA 1.030 52.955 52.037 -0.186 0.000 0.708 174 A CB -1.378 17.579 19.000 -0.072 0.000 0.805 174 A HN 0.706 nan 8.150 nan 0.000 0.460 175 Y N -4.102 116.211 120.300 0.022 0.000 2.457 175 Y HA 0.528 5.076 4.550 -0.004 0.000 0.263 175 Y C 0.127 176.153 175.900 0.210 0.000 1.164 175 Y CA -2.178 55.972 58.100 0.084 0.000 1.274 175 Y CB -0.698 37.795 38.460 0.054 0.000 1.097 175 Y HN 0.025 nan 8.280 nan 0.000 0.523 176 F N 4.304 124.116 119.950 -0.230 0.000 2.629 176 F HA 0.050 4.575 4.527 -0.003 0.000 0.369 176 F C 0.736 176.534 175.800 -0.003 0.000 1.125 176 F CA -0.702 57.241 58.000 -0.094 0.000 1.330 176 F CB 0.075 38.983 39.000 -0.154 0.000 1.071 176 F HN 0.363 nan 8.300 nan 0.000 0.595 177 N N 0.976 119.738 118.700 0.104 0.000 2.530 177 N HA 0.165 4.903 4.740 -0.004 0.000 0.283 177 N C 0.487 176.007 175.510 0.016 0.000 1.238 177 N CA -0.535 52.548 53.050 0.055 0.000 0.971 177 N CB 0.164 38.669 38.487 0.030 0.000 1.195 177 N HN 0.335 nan 8.380 nan 0.000 0.583 178 D N -0.399 120.009 120.400 0.014 0.000 2.133 178 D HA -0.184 4.454 4.640 -0.004 0.000 0.192 178 D C 1.633 177.922 176.300 -0.017 0.000 1.001 178 D CA 2.230 56.234 54.000 0.007 0.000 0.844 178 D CB -0.536 40.269 40.800 0.009 0.000 0.944 178 D HN 0.692 nan 8.370 nan 0.000 0.447 179 A N 0.561 123.356 122.820 -0.042 0.000 1.872 179 A HA -0.186 4.132 4.320 -0.004 0.000 0.214 179 A C 2.136 179.646 177.584 -0.124 0.000 1.187 179 A CA 1.333 53.332 52.037 -0.063 0.000 0.614 179 A CB -0.561 18.405 19.000 -0.056 0.000 0.826 179 A HN 0.241 nan 8.150 nan 0.000 0.442 180 Q N -0.426 119.232 119.800 -0.237 0.000 2.124 180 Q HA -0.161 4.177 4.340 -0.004 0.000 0.202 180 Q C 2.290 178.150 176.000 -0.234 0.000 0.977 180 Q CA 1.450 56.960 55.803 -0.488 0.000 0.850 180 Q CB -0.205 27.825 28.738 -1.180 0.000 0.901 180 Q HN 0.616 nan 8.270 nan 0.000 0.429 181 R N 0.398 120.876 120.500 -0.036 0.000 2.073 181 R HA -0.179 4.159 4.340 -0.004 0.000 0.234 181 R C 2.336 178.657 176.300 0.035 0.000 1.134 181 R CA 1.520 57.673 56.100 0.089 0.000 0.952 181 R CB -0.236 30.116 30.300 0.086 0.000 0.850 181 R HN 0.163 nan 8.270 nan 0.000 0.433 182 Q N 0.954 120.754 119.800 0.001 0.000 2.046 182 Q HA -0.081 4.257 4.340 -0.004 0.000 0.200 182 Q C 2.046 178.041 176.000 -0.009 0.000 0.975 182 Q CA 1.977 57.779 55.803 -0.002 0.000 0.836 182 Q CB -0.364 28.371 28.738 -0.005 0.000 0.896 182 Q HN 0.322 nan 8.270 nan 0.000 0.428 183 A N -0.518 122.285 122.820 -0.028 0.000 1.940 183 A HA -0.300 4.018 4.320 -0.004 0.000 0.221 183 A C 2.314 179.891 177.584 -0.012 0.000 1.190 183 A CA 2.400 54.416 52.037 -0.034 0.000 0.647 183 A CB -1.339 17.619 19.000 -0.071 0.000 0.821 183 A HN 0.545 nan 8.150 nan 0.000 0.457 184 T N -0.567 113.996 114.554 0.015 0.000 2.821 184 T HA -0.089 4.259 4.350 -0.004 0.000 0.267 184 T C 1.908 176.622 174.700 0.023 0.000 1.046 184 T CA 1.551 63.680 62.100 0.049 0.000 1.139 184 T CB -0.147 68.796 68.868 0.124 0.000 0.871 184 T HN 0.561 nan 8.240 nan 0.000 0.454 185 K N 0.792 121.201 120.400 0.015 0.000 2.097 185 K HA -0.088 4.230 4.320 -0.004 0.000 0.205 185 K C 1.959 178.554 176.600 -0.008 0.000 1.050 185 K CA 1.216 57.504 56.287 0.001 0.000 0.938 185 K CB -0.088 32.412 32.500 0.000 0.000 0.718 185 K HN 0.229 nan 8.250 nan 0.000 0.442 186 D N 0.733 121.128 120.400 -0.007 0.000 2.178 186 D HA -0.101 4.537 4.640 -0.004 0.000 0.202 186 D C 1.798 178.089 176.300 -0.014 0.000 0.974 186 D CA 0.985 54.978 54.000 -0.011 0.000 0.841 186 D CB -0.111 40.683 40.800 -0.010 0.000 0.953 186 D HN 0.163 nan 8.370 nan 0.000 0.478 187 A N 1.015 123.827 122.820 -0.013 0.000 1.883 187 A HA -0.107 4.211 4.320 -0.004 0.000 0.217 187 A C 2.404 179.976 177.584 -0.019 0.000 1.186 187 A CA 2.326 54.352 52.037 -0.018 0.000 0.624 187 A CB -1.230 17.763 19.000 -0.012 0.000 0.822 187 A HN 0.306 nan 8.150 nan 0.000 0.444 188 G N -1.114 107.675 108.800 -0.018 0.000 2.491 188 G HA2 -0.226 3.732 3.960 -0.004 0.000 0.218 188 G HA3 -0.226 3.732 3.960 -0.004 0.000 0.218 188 G C 1.608 176.489 174.900 -0.032 0.000 1.180 188 G CA 1.801 46.886 45.100 -0.026 0.000 0.774 188 G HN 0.437 nan 8.290 nan 0.000 0.562 189 T N 1.508 116.044 114.554 -0.031 0.000 2.635 189 T HA -0.145 4.203 4.350 -0.004 0.000 0.267 189 T C 2.393 177.080 174.700 -0.023 0.000 1.040 189 T CA 1.377 63.458 62.100 -0.032 0.000 1.156 189 T CB -0.275 68.578 68.868 -0.025 0.000 0.863 189 T HN 0.270 nan 8.240 nan 0.000 0.430 190 I N 1.335 121.896 120.570 -0.015 0.000 2.248 190 I HA -0.198 3.970 4.170 -0.004 0.000 0.248 190 I C 2.532 178.643 176.117 -0.011 0.000 1.107 190 I CA 1.233 62.528 61.300 -0.008 0.000 1.373 190 I CB -0.348 37.649 38.000 -0.005 0.000 1.055 190 I HN 0.190 nan 8.210 nan 0.000 0.418 191 A N 0.149 122.958 122.820 -0.019 0.000 2.278 191 A HA 0.375 4.693 4.320 -0.004 0.000 0.212 191 A C 1.768 179.341 177.584 -0.018 0.000 1.213 191 A CA 0.658 52.684 52.037 -0.020 0.000 0.840 191 A CB -0.603 18.383 19.000 -0.024 0.000 0.866 191 A HN 0.592 nan 8.150 nan 0.000 0.489 192 G N -1.337 107.450 108.800 -0.021 0.000 2.141 192 G HA2 -0.203 3.755 3.960 -0.004 0.000 0.242 192 G HA3 -0.203 3.755 3.960 -0.004 0.000 0.242 192 G C -0.071 174.803 174.900 -0.043 0.000 0.982 192 G CA 0.324 45.409 45.100 -0.024 0.000 0.662 192 G HN 0.486 nan 8.290 nan 0.000 0.527 193 L N 0.694 121.885 121.223 -0.054 0.000 2.296 193 L HA 0.451 4.789 4.340 -0.004 0.000 0.286 193 L C 0.302 177.093 176.870 -0.132 0.000 1.023 193 L CA -1.108 53.683 54.840 -0.082 0.000 0.812 193 L CB 1.540 43.570 42.059 -0.048 0.000 1.223 193 L HN 0.086 nan 8.230 nan 0.000 0.421 194 N N 2.873 121.415 118.700 -0.263 0.000 2.402 194 N HA 0.072 4.809 4.740 -0.004 0.000 0.259 194 N C -0.801 174.594 175.510 -0.193 0.000 1.167 194 N CA -0.136 52.722 53.050 -0.319 0.000 0.949 194 N CB 0.910 38.954 38.487 -0.738 0.000 1.212 194 N HN 0.278 nan 8.380 nan 0.000 0.493 195 V N 6.512 126.371 119.914 -0.091 0.000 2.405 195 V HA 0.062 4.180 4.120 -0.004 0.000 0.264 195 V C 1.771 177.856 176.094 -0.014 0.000 1.048 195 V CA 0.056 62.334 62.300 -0.037 0.000 0.966 195 V CB 0.601 32.411 31.823 -0.022 0.000 1.015 195 V HN 0.653 nan 8.190 nan 0.000 0.477 196 M N 3.958 123.569 119.600 0.019 0.000 2.287 196 M HA 0.164 4.642 4.480 -0.004 0.000 0.266 196 M C 0.679 176.994 176.300 0.024 0.000 1.079 196 M CA 1.409 56.736 55.300 0.045 0.000 1.146 196 M CB 0.114 32.767 32.600 0.087 0.000 1.374 196 M HN 0.505 nan 8.290 nan 0.000 0.435 197 R N 0.532 121.039 120.500 0.012 0.000 2.651 197 R HA 0.516 4.854 4.340 -0.004 0.000 0.278 197 R C -1.283 175.014 176.300 -0.005 0.000 1.010 197 R CA -0.661 55.441 56.100 0.003 0.000 0.896 197 R CB 2.481 32.779 30.300 -0.002 0.000 1.211 197 R HN 0.030 nan 8.270 nan 0.000 0.456 198 I N 4.996 125.563 120.570 -0.005 0.000 2.321 198 I HA 0.374 4.542 4.170 -0.004 0.000 0.291 198 I C 0.609 176.708 176.117 -0.030 0.000 0.998 198 I CA -0.499 60.793 61.300 -0.014 0.000 1.227 198 I CB 1.153 39.156 38.000 0.005 0.000 1.368 198 I HN 0.570 nan 8.210 nan 0.000 0.466 199 I N 3.738 124.275 120.570 -0.056 0.000 2.603 199 I HA 0.529 4.697 4.170 -0.004 0.000 0.300 199 I C -0.109 175.940 176.117 -0.114 0.000 1.017 199 I CA -0.842 60.411 61.300 -0.079 0.000 1.098 199 I CB 1.834 39.781 38.000 -0.089 0.000 1.279 199 I HN 0.310 nan 8.210 nan 0.000 0.437 200 N N 4.385 123.011 118.700 -0.124 0.000 2.412 200 N HA -0.002 4.736 4.740 -0.004 0.000 0.254 200 N C 0.704 176.109 175.510 -0.176 0.000 1.232 200 N CA 0.238 53.193 53.050 -0.158 0.000 0.880 200 N CB 0.953 39.363 38.487 -0.129 0.000 1.076 200 N HN 0.695 nan 8.380 nan 0.000 0.458 201 E N 2.440 122.518 120.200 -0.202 0.000 2.070 201 E HA -0.185 4.163 4.350 -0.004 0.000 0.197 201 E C -0.759 175.760 176.600 -0.135 0.000 1.004 201 E CA 1.361 57.658 56.400 -0.172 0.000 0.805 201 E CB -0.456 29.126 29.700 -0.198 0.000 0.744 201 E HN 0.601 nan 8.360 nan 0.000 0.451 202 P HA -0.093 nan 4.420 nan 0.000 0.219 202 P C 1.118 178.337 177.300 -0.134 0.000 1.150 202 P CA 1.366 64.414 63.100 -0.086 0.000 0.814 202 P CB 0.021 31.688 31.700 -0.056 0.000 0.787 203 T N 0.261 114.684 114.554 -0.220 0.000 2.777 203 T HA -0.049 4.299 4.350 -0.004 0.000 0.266 203 T C 2.059 176.481 174.700 -0.465 0.000 1.040 203 T CA 1.610 63.435 62.100 -0.457 0.000 1.141 203 T CB -0.814 67.780 68.868 -0.457 0.000 0.868 203 T HN 0.073 nan 8.240 nan 0.000 0.444 204 A N 1.293 123.952 122.820 -0.268 0.000 1.972 204 A HA 0.142 4.460 4.320 -0.004 0.000 0.219 204 A C 2.554 180.073 177.584 -0.108 0.000 1.169 204 A CA 1.801 53.735 52.037 -0.172 0.000 0.635 204 A CB -0.880 18.049 19.000 -0.118 0.000 0.810 204 A HN 0.513 nan 8.150 nan 0.000 0.446 205 A N -0.363 122.404 122.820 -0.089 0.000 1.898 205 A HA 0.320 4.637 4.320 -0.004 0.000 0.214 205 A C 2.482 180.091 177.584 0.041 0.000 1.183 205 A CA 1.574 53.593 52.037 -0.030 0.000 0.622 205 A CB -0.960 18.047 19.000 0.012 0.000 0.824 205 A HN 0.991 nan 8.150 nan 0.000 0.444 206 A N 0.461 123.299 122.820 0.030 0.000 1.892 206 A HA -0.175 4.143 4.320 -0.004 0.000 0.218 206 A C 2.105 179.768 177.584 0.132 0.000 1.188 206 A CA 1.724 53.830 52.037 0.116 0.000 0.631 206 A CB -0.719 18.334 19.000 0.088 0.000 0.822 206 A HN 0.508 nan 8.150 nan 0.000 0.447 207 I N -0.317 120.244 120.570 -0.016 0.000 2.163 207 I HA -0.313 3.855 4.170 -0.004 0.000 0.243 207 I C 3.005 179.178 176.117 0.093 0.000 1.085 207 I CA 1.052 62.388 61.300 0.060 0.000 1.347 207 I CB -0.532 37.451 38.000 -0.029 0.000 1.044 207 I HN 0.382 nan 8.210 nan 0.000 0.408 208 A N 0.300 123.145 122.820 0.042 0.000 1.927 208 A HA -0.271 4.047 4.320 -0.004 0.000 0.220 208 A C 1.965 179.404 177.584 -0.242 0.000 1.185 208 A CA 1.943 53.944 52.037 -0.059 0.000 0.639 208 A CB -1.001 17.839 19.000 -0.266 0.000 0.820 208 A HN 0.497 nan 8.150 nan 0.000 0.451 209 Y N -0.748 119.528 120.300 -0.040 0.000 2.466 209 Y HA 0.348 4.897 4.550 -0.002 0.000 0.272 209 Y C 1.797 177.708 175.900 0.018 0.000 1.169 209 Y CA -0.080 57.995 58.100 -0.041 0.000 1.285 209 Y CB -0.303 38.139 38.460 -0.029 0.000 1.078 209 Y HN 0.480 nan 8.280 nan 0.000 0.523 210 G N 0.446 109.361 108.800 0.191 0.000 2.198 210 G HA2 -0.305 3.652 3.960 -0.004 0.000 0.260 210 G HA3 -0.305 3.652 3.960 -0.004 0.000 0.260 210 G C 0.891 175.889 174.900 0.164 0.000 1.025 210 G CA 0.618 45.817 45.100 0.164 0.000 0.769 210 G HN 0.474 nan 8.290 nan 0.000 0.507 211 L N 0.486 121.839 121.223 0.217 0.000 2.478 211 L HA 0.078 4.416 4.340 -0.004 0.000 0.223 211 L C 2.481 179.435 176.870 0.140 0.000 1.140 211 L CA 1.059 56.006 54.840 0.178 0.000 0.842 211 L CB -0.300 41.880 42.059 0.201 0.000 0.953 211 L HN 0.444 nan 8.230 nan 0.000 0.452 212 D N 0.474 121.016 120.400 0.236 0.000 2.312 212 D HA -0.182 4.456 4.640 -0.004 0.000 0.211 212 D C 1.281 177.576 176.300 -0.008 0.000 0.964 212 D CA 0.826 54.864 54.000 0.064 0.000 0.877 212 D CB -0.119 40.863 40.800 0.303 0.000 0.924 212 D HN 0.284 nan 8.370 nan 0.000 0.515 213 K N 0.131 120.551 120.400 0.034 0.000 2.469 213 K HA 0.162 4.480 4.320 -0.004 0.000 0.201 213 K C 0.290 176.886 176.600 -0.005 0.000 1.028 213 K CA -0.205 56.092 56.287 0.017 0.000 1.170 213 K CB 0.526 33.050 32.500 0.040 0.000 0.874 213 K HN 0.002 nan 8.250 nan 0.000 0.507 214 R N 1.969 122.452 120.500 -0.029 0.000 2.233 214 R HA 0.090 4.428 4.340 -0.004 0.000 0.334 214 R C -0.596 175.672 176.300 -0.054 0.000 1.037 214 R CA -0.463 55.615 56.100 -0.035 0.000 0.920 214 R CB 0.782 31.064 30.300 -0.031 0.000 1.137 214 R HN 0.068 nan 8.270 nan 0.000 0.492 215 E N 1.963 122.139 120.200 -0.039 0.000 2.606 215 E HA 0.081 4.429 4.350 -0.004 0.000 0.248 215 E C 0.084 176.660 176.600 -0.040 0.000 1.005 215 E CA 1.212 57.589 56.400 -0.038 0.000 0.946 215 E CB 0.283 29.968 29.700 -0.025 0.000 0.928 215 E HN 0.777 nan 8.360 nan 0.000 0.494 216 G N 3.761 112.533 108.800 -0.046 0.000 2.885 216 G HA2 -0.173 3.785 3.960 -0.004 0.000 0.685 216 G HA3 -0.173 3.785 3.960 -0.004 0.000 0.685 216 G C -0.758 174.112 174.900 -0.050 0.000 1.216 216 G CA -0.536 44.539 45.100 -0.041 0.000 0.790 216 G HN 0.618 nan 8.290 nan 0.000 0.631 217 E N 1.070 121.244 120.200 -0.043 0.000 2.614 217 E HA 0.215 4.563 4.350 -0.004 0.000 0.245 217 E C 0.126 176.703 176.600 -0.038 0.000 1.039 217 E CA 0.336 56.710 56.400 -0.043 0.000 0.948 217 E CB 0.257 29.939 29.700 -0.030 0.000 0.937 217 E HN 0.281 nan 8.360 nan 0.000 0.498 218 K N 3.702 124.075 120.400 -0.045 0.000 2.270 218 K HA 0.340 4.658 4.320 -0.004 0.000 0.255 218 K C -0.699 175.889 176.600 -0.020 0.000 0.936 218 K CA -0.884 55.382 56.287 -0.035 0.000 0.809 218 K CB 1.493 33.968 32.500 -0.040 0.000 1.131 218 K HN 0.457 nan 8.250 nan 0.000 0.427 219 N N 3.153 121.844 118.700 -0.015 0.000 2.444 219 N HA 0.306 5.044 4.740 -0.004 0.000 0.271 219 N C -0.289 175.219 175.510 -0.005 0.000 1.069 219 N CA -0.129 52.921 53.050 -0.001 0.000 0.965 219 N CB 1.101 39.589 38.487 0.002 0.000 1.092 219 N HN 0.390 nan 8.380 nan 0.000 0.476 220 I N 2.499 123.086 120.570 0.027 0.000 2.411 220 I HA 0.226 4.394 4.170 -0.004 0.000 0.284 220 I C -0.274 175.868 176.117 0.042 0.000 1.012 220 I CA -0.780 60.539 61.300 0.031 0.000 1.119 220 I CB 1.703 39.752 38.000 0.081 0.000 1.261 220 I HN 0.200 nan 8.210 nan 0.000 0.448 221 L N 8.156 129.387 121.223 0.013 0.000 2.278 221 L HA 0.396 4.733 4.340 -0.004 0.000 0.287 221 L C -0.386 176.542 176.870 0.096 0.000 1.072 221 L CA -0.187 54.694 54.840 0.068 0.000 0.819 221 L CB 0.879 42.990 42.059 0.087 0.000 1.176 221 L HN 0.339 nan 8.230 nan 0.000 0.435 222 V N 5.957 125.940 119.914 0.114 0.000 2.432 222 V HA 0.243 4.361 4.120 -0.004 0.000 0.275 222 V C -0.296 175.917 176.094 0.197 0.000 1.043 222 V CA -0.330 62.047 62.300 0.129 0.000 0.925 222 V CB 0.970 32.835 31.823 0.070 0.000 0.985 222 V HN 0.537 nan 8.190 nan 0.000 0.466 223 F N 4.357 124.355 119.950 0.080 0.000 2.361 223 F HA 0.543 5.069 4.527 -0.002 0.000 0.364 223 F C -0.133 175.753 175.800 0.143 0.000 1.117 223 F CA -0.564 57.516 58.000 0.133 0.000 1.071 223 F CB 1.092 40.192 39.000 0.166 0.000 1.188 223 F HN 0.503 nan 8.300 nan 0.000 0.464 224 D N 6.757 127.065 120.400 -0.154 0.000 2.420 224 D HA 0.210 4.848 4.640 -0.004 0.000 0.255 224 D C -1.772 174.524 176.300 -0.007 0.000 1.185 224 D CA -0.293 53.678 54.000 -0.047 0.000 0.904 224 D CB 1.089 41.856 40.800 -0.055 0.000 1.102 224 D HN 0.487 nan 8.370 nan 0.000 0.534 225 L N 4.135 125.393 121.223 0.058 0.000 2.337 225 L HA 0.741 5.079 4.340 -0.004 0.000 0.269 225 L C 0.277 177.201 176.870 0.089 0.000 1.018 225 L CA -0.177 54.729 54.840 0.111 0.000 0.876 225 L CB 1.177 43.279 42.059 0.073 0.000 1.236 225 L HN 0.355 nan 8.230 nan 0.000 0.436 226 G N 1.970 110.808 108.800 0.064 0.000 2.890 226 G HA2 0.416 4.374 3.960 -0.004 0.000 0.189 226 G HA3 0.416 4.374 3.960 -0.004 0.000 0.189 226 G C 0.702 175.625 174.900 0.037 0.000 1.342 226 G CA -0.092 45.041 45.100 0.056 0.000 1.026 226 G HN 0.617 nan 8.290 nan 0.000 0.579 227 G N -1.060 107.787 108.800 0.077 0.000 2.408 227 G HA2 0.268 4.226 3.960 -0.004 0.000 0.217 227 G HA3 0.268 4.226 3.960 -0.004 0.000 0.217 227 G C 1.173 176.071 174.900 -0.004 0.000 1.150 227 G CA 1.698 46.844 45.100 0.076 0.000 0.776 227 G HN 1.205 nan 8.290 nan 0.000 0.542 228 G N -1.294 107.508 108.800 0.003 0.000 2.801 228 G HA2 0.343 4.301 3.960 -0.004 0.000 0.191 228 G HA3 0.343 4.301 3.960 -0.004 0.000 0.191 228 G C 0.414 175.288 174.900 -0.044 0.000 1.223 228 G CA 0.871 45.958 45.100 -0.022 0.000 0.904 228 G HN 0.667 nan 8.290 nan 0.000 0.789 229 T N -1.683 112.865 114.554 -0.011 0.000 2.912 229 T HA 0.686 5.034 4.350 -0.004 0.000 0.288 229 T C -1.474 173.278 174.700 0.087 0.000 1.030 229 T CA -0.955 61.149 62.100 0.006 0.000 1.020 229 T CB 2.658 71.529 68.868 0.005 0.000 1.056 229 T HN 0.206 nan 8.240 nan 0.000 0.480 230 F N 1.794 121.688 119.950 -0.094 0.000 2.500 230 F HA 0.548 5.072 4.527 -0.004 0.000 0.349 230 F C -1.519 174.202 175.800 -0.131 0.000 1.127 230 F CA -1.518 56.400 58.000 -0.136 0.000 0.998 230 F CB 0.936 39.860 39.000 -0.126 0.000 1.237 230 F HN 0.563 nan 8.300 nan 0.000 0.439 231 D N 4.931 125.015 120.400 -0.527 0.000 2.342 231 D HA 0.603 5.241 4.640 -0.004 0.000 0.243 231 D C -1.021 174.875 176.300 -0.675 0.000 1.019 231 D CA -0.144 53.527 54.000 -0.549 0.000 0.864 231 D CB 2.878 43.581 40.800 -0.161 0.000 1.315 231 D HN 0.286 nan 8.370 nan 0.000 0.468 232 V N 0.494 120.092 119.914 -0.527 0.000 2.483 232 V HA 0.534 4.652 4.120 -0.004 0.000 0.297 232 V C -0.163 175.873 176.094 -0.097 0.000 1.027 232 V CA -0.782 61.360 62.300 -0.263 0.000 0.855 232 V CB 1.560 33.287 31.823 -0.161 0.000 0.995 232 V HN 0.440 nan 8.190 nan 0.000 0.424 233 S N 4.789 120.477 115.700 -0.020 0.000 2.503 233 S HA 0.798 5.266 4.470 -0.004 0.000 0.301 233 S C -0.688 173.945 174.600 0.056 0.000 1.087 233 S CA -0.571 57.640 58.200 0.017 0.000 1.042 233 S CB 2.139 65.345 63.200 0.009 0.000 1.043 233 S HN 0.710 nan 8.310 nan 0.000 0.489 234 L N 3.592 124.852 121.223 0.061 0.000 2.298 234 L HA 0.581 4.919 4.340 -0.004 0.000 0.284 234 L C -1.501 175.413 176.870 0.073 0.000 1.013 234 L CA -0.420 54.464 54.840 0.073 0.000 0.824 234 L CB 0.368 42.474 42.059 0.079 0.000 1.221 234 L HN 0.600 nan 8.230 nan 0.000 0.418 235 L N 3.585 124.860 121.223 0.087 0.000 2.334 235 L HA 0.649 4.987 4.340 -0.004 0.000 0.276 235 L C 0.051 176.983 176.870 0.103 0.000 1.014 235 L CA -0.665 54.244 54.840 0.116 0.000 0.815 235 L CB 1.785 43.952 42.059 0.180 0.000 1.268 235 L HN 0.411 nan 8.230 nan 0.000 0.428 236 T N 2.510 117.116 114.554 0.086 0.000 2.902 236 T HA 0.614 4.962 4.350 -0.004 0.000 0.283 236 T C -0.744 173.952 174.700 -0.006 0.000 1.009 236 T CA -0.224 61.899 62.100 0.038 0.000 1.051 236 T CB 1.907 70.786 68.868 0.017 0.000 0.999 236 T HN 0.372 nan 8.240 nan 0.000 0.474 237 I N 2.671 123.187 120.570 -0.090 0.000 2.466 237 I HA 0.651 4.819 4.170 -0.004 0.000 0.289 237 I C -1.515 174.487 176.117 -0.192 0.000 1.026 237 I CA -0.468 60.670 61.300 -0.269 0.000 1.078 237 I CB 1.792 39.552 38.000 -0.399 0.000 1.249 237 I HN 0.499 nan 8.210 nan 0.000 0.429 238 D N 5.464 125.747 120.400 -0.195 0.000 2.927 238 D HA 0.392 5.030 4.640 -0.004 0.000 0.219 238 D C -0.850 175.377 176.300 -0.121 0.000 1.248 238 D CA -0.023 53.902 54.000 -0.125 0.000 0.861 238 D CB 1.170 41.924 40.800 -0.076 0.000 1.677 238 D HN 0.579 nan 8.370 nan 0.000 0.511 239 N N 2.522 121.164 118.700 -0.096 0.000 2.716 239 N HA -0.195 4.543 4.740 -0.004 0.000 0.250 239 N C 0.812 176.264 175.510 -0.096 0.000 1.033 239 N CA 1.138 54.142 53.050 -0.077 0.000 0.727 239 N CB -1.566 36.890 38.487 -0.052 0.000 0.950 239 N HN 0.987 nan 8.380 nan 0.000 0.541 240 G N -1.781 106.930 108.800 -0.148 0.000 2.321 240 G HA2 -0.277 3.680 3.960 -0.004 0.000 0.287 240 G HA3 -0.277 3.680 3.960 -0.004 0.000 0.287 240 G C -0.069 174.709 174.900 -0.203 0.000 1.018 240 G CA 0.492 45.480 45.100 -0.187 0.000 0.855 240 G HN 0.542 nan 8.290 nan 0.000 0.507 241 V N 0.195 119.962 119.914 -0.245 0.000 2.444 241 V HA 0.644 4.762 4.120 -0.004 0.000 0.294 241 V C 0.089 176.045 176.094 -0.231 0.000 1.022 241 V CA -0.993 61.220 62.300 -0.145 0.000 0.850 241 V CB 1.404 33.193 31.823 -0.057 0.000 0.992 241 V HN 0.234 nan 8.190 nan 0.000 0.426 242 F N 2.847 122.800 119.950 0.006 0.000 2.384 242 F HA 0.554 5.079 4.527 -0.004 0.000 0.338 242 F C 0.590 176.395 175.800 0.008 0.000 1.103 242 F CA -0.020 57.984 58.000 0.007 0.000 1.157 242 F CB 1.121 40.125 39.000 0.007 0.000 1.167 242 F HN 0.440 nan 8.300 nan 0.000 0.529 243 E N 1.132 121.450 120.200 0.196 0.000 2.314 243 E HA 0.462 4.810 4.350 -0.004 0.000 0.272 243 E C -1.697 174.974 176.600 0.118 0.000 0.884 243 E CA -0.753 55.721 56.400 0.125 0.000 0.753 243 E CB 2.467 32.208 29.700 0.070 0.000 1.213 243 E HN 0.316 nan 8.360 nan 0.000 0.432 244 V N 4.915 124.881 119.914 0.087 0.000 2.334 244 V HA 0.072 4.190 4.120 -0.004 0.000 0.267 244 V C 1.005 177.134 176.094 0.060 0.000 1.040 244 V CA -0.121 62.221 62.300 0.069 0.000 0.866 244 V CB 0.899 32.754 31.823 0.052 0.000 1.019 244 V HN 0.640 nan 8.190 nan 0.000 0.468 245 V N 3.730 123.679 119.914 0.059 0.000 2.331 245 V HA 0.289 4.406 4.120 -0.004 0.000 0.242 245 V C 0.953 177.076 176.094 0.049 0.000 1.034 245 V CA 1.407 63.738 62.300 0.051 0.000 1.027 245 V CB -0.284 31.570 31.823 0.051 0.000 0.667 245 V HN 0.855 nan 8.190 nan 0.000 0.457 246 A N 0.036 122.887 122.820 0.051 0.000 2.549 246 A HA 0.697 5.015 4.320 -0.004 0.000 0.297 246 A C -0.371 177.237 177.584 0.041 0.000 1.061 246 A CA -0.026 52.039 52.037 0.046 0.000 0.690 246 A CB 1.607 20.634 19.000 0.046 0.000 1.287 246 A HN 0.327 nan 8.150 nan 0.000 0.402 247 T N 0.229 114.803 114.554 0.034 0.000 2.812 247 T HA 0.714 5.062 4.350 -0.004 0.000 0.282 247 T C -0.471 174.216 174.700 -0.022 0.000 0.990 247 T CA -0.774 61.339 62.100 0.022 0.000 0.960 247 T CB 1.507 70.425 68.868 0.083 0.000 0.948 247 T HN 0.626 nan 8.240 nan 0.000 0.438 248 N N 0.592 119.250 118.700 -0.070 0.000 3.343 248 N HA 0.836 5.574 4.740 -0.004 0.000 0.330 248 N C -0.095 175.267 175.510 -0.247 0.000 1.560 248 N CA 0.416 53.396 53.050 -0.116 0.000 0.752 248 N CB 2.055 40.505 38.487 -0.062 0.000 1.863 248 N HN 1.206 nan 8.380 nan 0.000 0.636 249 G N 0.156 108.795 108.800 -0.269 0.000 2.302 249 G HA2 0.061 4.019 3.960 -0.004 0.000 0.276 249 G HA3 0.061 4.019 3.960 -0.004 0.000 0.276 249 G C -2.232 172.605 174.900 -0.105 0.000 1.316 249 G CA -0.500 44.323 45.100 -0.461 0.000 0.988 249 G HN 0.571 nan 8.290 nan 0.000 0.479 250 D N -0.251 120.166 120.400 0.029 0.000 2.686 250 D HA 0.508 5.146 4.640 -0.004 0.000 0.249 250 D C 1.581 177.918 176.300 0.062 0.000 1.260 250 D CA 0.394 54.468 54.000 0.125 0.000 0.910 250 D CB 1.472 42.431 40.800 0.265 0.000 1.323 250 D HN 0.684 nan 8.370 nan 0.000 0.561 251 T N 0.535 115.085 114.554 -0.007 0.000 3.098 251 T HA -0.068 4.280 4.350 -0.004 0.000 0.266 251 T C 0.573 175.035 174.700 -0.397 0.000 1.145 251 T CA 0.957 62.962 62.100 -0.158 0.000 1.092 251 T CB -0.262 68.498 68.868 -0.179 0.000 0.908 251 T HN 0.428 nan 8.240 nan 0.000 0.526 252 H N -0.143 118.922 119.070 -0.008 0.000 2.624 252 H HA 0.634 5.188 4.556 -0.003 0.000 0.233 252 H C -1.222 174.084 175.328 -0.036 0.000 1.376 252 H CA -0.713 55.308 56.048 -0.045 0.000 1.137 252 H CB 0.442 30.141 29.762 -0.105 0.000 1.867 252 H HN 0.106 nan 8.280 nan 0.000 0.547 253 L N 0.676 121.922 121.223 0.038 0.000 2.493 253 L HA 0.798 5.136 4.340 -0.004 0.000 0.265 253 L C -0.096 176.724 176.870 -0.083 0.000 0.954 253 L CA -0.039 54.800 54.840 -0.001 0.000 0.844 253 L CB 1.582 43.685 42.059 0.074 0.000 1.302 253 L HN 0.485 nan 8.230 nan 0.000 0.405 254 G N 1.963 110.572 108.800 -0.319 0.000 2.348 254 G HA2 0.388 4.346 3.960 -0.004 0.000 0.296 254 G HA3 0.388 4.346 3.960 -0.004 0.000 0.296 254 G C 0.308 174.612 174.900 -0.993 0.000 1.258 254 G CA 0.029 44.875 45.100 -0.423 0.000 0.868 254 G HN 0.898 nan 8.290 nan 0.000 0.488 255 G N -0.455 108.021 108.800 -0.540 0.000 2.450 255 G HA2 -0.058 3.900 3.960 -0.004 0.000 0.220 255 G HA3 -0.058 3.900 3.960 -0.004 0.000 0.220 255 G C 1.225 175.991 174.900 -0.222 0.000 1.130 255 G CA 1.732 46.628 45.100 -0.340 0.000 0.760 255 G HN 0.644 nan 8.290 nan 0.000 0.557 256 E N 0.416 120.513 120.200 -0.173 0.000 2.208 256 E HA -0.059 4.289 4.350 -0.004 0.000 0.193 256 E C 1.974 178.538 176.600 -0.060 0.000 0.988 256 E CA 1.027 57.393 56.400 -0.057 0.000 0.828 256 E CB -0.018 29.666 29.700 -0.027 0.000 0.763 256 E HN 0.470 nan 8.360 nan 0.000 0.478 257 D N 0.016 120.306 120.400 -0.183 0.000 2.183 257 D HA -0.120 4.518 4.640 -0.004 0.000 0.203 257 D C 1.299 177.641 176.300 0.069 0.000 0.969 257 D CA 0.735 54.676 54.000 -0.098 0.000 0.842 257 D CB -0.055 40.654 40.800 -0.151 0.000 0.957 257 D HN 0.126 nan 8.370 nan 0.000 0.484 258 F N 1.311 121.307 119.950 0.077 0.000 2.186 258 F HA -0.045 4.480 4.527 -0.004 0.000 0.299 258 F C 2.007 177.901 175.800 0.156 0.000 1.090 258 F CA 0.473 58.522 58.000 0.081 0.000 1.307 258 F CB -1.005 38.129 39.000 0.224 0.000 1.019 258 F HN -0.116 nan 8.300 nan 0.000 0.489 259 D N 0.086 120.678 120.400 0.321 0.000 2.087 259 D HA -0.209 4.429 4.640 -0.004 0.000 0.192 259 D C 2.205 178.615 176.300 0.183 0.000 0.993 259 D CA 1.409 55.556 54.000 0.245 0.000 0.828 259 D CB -0.616 40.277 40.800 0.155 0.000 0.968 259 D HN 0.196 nan 8.370 nan 0.000 0.448 260 Q N 0.228 120.103 119.800 0.124 0.000 2.234 260 Q HA -0.089 4.249 4.340 -0.004 0.000 0.206 260 Q C 1.814 177.867 176.000 0.089 0.000 0.980 260 Q CA 1.175 57.033 55.803 0.092 0.000 0.869 260 Q CB 0.148 28.921 28.738 0.058 0.000 0.912 260 Q HN 0.033 nan 8.270 nan 0.000 0.436 261 R N -1.135 119.420 120.500 0.093 0.000 2.193 261 R HA 0.050 4.388 4.340 -0.004 0.000 0.213 261 R C 1.739 178.072 176.300 0.055 0.000 1.055 261 R CA 0.890 57.015 56.100 0.042 0.000 0.995 261 R CB 0.131 30.421 30.300 -0.016 0.000 0.893 261 R HN 0.213 nan 8.270 nan 0.000 0.459 262 V N 0.346 120.340 119.914 0.132 0.000 3.174 262 V HA -0.040 4.078 4.120 -0.004 0.000 0.254 262 V C 2.191 178.439 176.094 0.255 0.000 1.120 262 V CA 0.772 63.184 62.300 0.188 0.000 1.114 262 V CB -0.236 31.790 31.823 0.338 0.000 0.756 262 V HN 0.146 nan 8.190 nan 0.000 0.467 263 M N -0.015 119.710 119.600 0.207 0.000 2.077 263 M HA -0.168 4.310 4.480 -0.004 0.000 0.261 263 M C 2.218 178.599 176.300 0.135 0.000 1.070 263 M CA 1.988 57.398 55.300 0.183 0.000 1.125 263 M CB -0.475 32.196 32.600 0.118 0.000 1.339 263 M HN 0.282 nan 8.290 nan 0.000 0.409 264 E N -0.461 119.793 120.200 0.091 0.000 2.086 264 E HA -0.331 4.017 4.350 -0.004 0.000 0.205 264 E C 1.827 178.450 176.600 0.037 0.000 1.027 264 E CA 2.175 58.610 56.400 0.058 0.000 0.830 264 E CB -0.527 29.197 29.700 0.041 0.000 0.751 264 E HN 0.499 nan 8.360 nan 0.000 0.456 265 H N -0.296 118.713 119.070 -0.102 0.000 2.267 265 H HA -0.210 4.344 4.556 -0.003 0.000 0.291 265 H C 1.608 176.788 175.328 -0.246 0.000 1.094 265 H CA 2.215 58.103 56.048 -0.267 0.000 1.227 265 H CB -0.345 29.114 29.762 -0.506 0.000 1.351 265 H HN 0.124 nan 8.280 nan 0.000 0.483 266 F N -0.833 119.111 119.950 -0.011 0.000 2.615 266 F HA 0.106 4.631 4.527 -0.004 0.000 0.297 266 F C 2.372 178.204 175.800 0.053 0.000 1.124 266 F CA 0.348 58.343 58.000 -0.009 0.000 1.451 266 F CB -0.231 38.851 39.000 0.138 0.000 1.103 266 F HN 0.185 nan 8.300 nan 0.000 0.569 267 I N -0.004 120.667 120.570 0.168 0.000 2.193 267 I HA -0.273 3.895 4.170 -0.004 0.000 0.240 267 I C 2.249 178.445 176.117 0.132 0.000 1.084 267 I CA 1.266 62.647 61.300 0.136 0.000 1.365 267 I CB -0.325 37.721 38.000 0.076 0.000 1.064 267 I HN -0.030 nan 8.210 nan 0.000 0.410 268 K N 0.365 120.800 120.400 0.058 0.000 2.000 268 K HA -0.270 4.047 4.320 -0.004 0.000 0.218 268 K C 2.013 178.641 176.600 0.046 0.000 1.053 268 K CA 1.800 58.104 56.287 0.029 0.000 0.946 268 K CB -0.641 31.850 32.500 -0.016 0.000 0.723 268 K HN 0.080 nan 8.250 nan 0.000 0.446 269 L N 0.529 121.752 121.223 -0.000 0.000 1.963 269 L HA -0.271 4.067 4.340 -0.004 0.000 0.220 269 L C 2.139 179.112 176.870 0.172 0.000 1.076 269 L CA 1.844 56.709 54.840 0.041 0.000 0.772 269 L CB -0.924 41.127 42.059 -0.015 0.000 0.892 269 L HN 0.223 nan 8.230 nan 0.000 0.435 270 Y N 0.799 121.189 120.300 0.150 0.000 2.002 270 Y HA -0.417 4.131 4.550 -0.004 0.000 0.268 270 Y C 2.796 178.759 175.900 0.105 0.000 1.177 270 Y CA 2.771 60.982 58.100 0.185 0.000 1.111 270 Y CB -0.557 38.060 38.460 0.261 0.000 0.952 270 Y HN 0.348 nan 8.280 nan 0.000 0.491 271 K N 0.214 120.712 120.400 0.163 0.000 2.442 271 K HA -0.185 4.133 4.320 -0.004 0.000 0.199 271 K C 2.112 178.713 176.600 0.001 0.000 1.044 271 K CA 1.587 57.899 56.287 0.042 0.000 0.941 271 K CB -0.130 32.404 32.500 0.056 0.000 0.759 271 K HN 0.351 nan 8.250 nan 0.000 0.472 272 K N 1.300 121.706 120.400 0.010 0.000 2.005 272 K HA -0.061 4.257 4.320 -0.004 0.000 0.206 272 K C 1.734 178.315 176.600 -0.032 0.000 1.044 272 K CA 1.540 57.825 56.287 -0.004 0.000 0.942 272 K CB -0.436 32.069 32.500 0.009 0.000 0.727 272 K HN 0.269 nan 8.250 nan 0.000 0.439 273 K N 0.429 120.797 120.400 -0.052 0.000 1.993 273 K HA -0.095 4.223 4.320 -0.004 0.000 0.222 273 K C 2.600 179.117 176.600 -0.139 0.000 1.021 273 K CA 1.898 58.134 56.287 -0.085 0.000 1.023 273 K CB -0.774 31.675 32.500 -0.085 0.000 0.799 273 K HN 0.546 nan 8.250 nan 0.000 0.444 274 T N -1.357 113.028 114.554 -0.282 0.000 2.792 274 T HA -0.198 4.150 4.350 -0.004 0.000 0.268 274 T C 1.644 176.258 174.700 -0.144 0.000 1.059 274 T CA 1.770 63.703 62.100 -0.278 0.000 1.136 274 T CB -0.915 67.590 68.868 -0.605 0.000 0.846 274 T HN 0.677 nan 8.240 nan 0.000 0.489 275 G N 0.854 109.580 108.800 -0.124 0.000 2.179 275 G HA2 -0.241 3.717 3.960 -0.004 0.000 0.260 275 G HA3 -0.241 3.717 3.960 -0.004 0.000 0.260 275 G C 0.158 175.048 174.900 -0.017 0.000 0.977 275 G CA 0.414 45.486 45.100 -0.047 0.000 0.641 275 G HN 0.702 nan 8.290 nan 0.000 0.533 276 K N 0.661 121.047 120.400 -0.022 0.000 2.090 276 K HA 0.486 4.804 4.320 -0.004 0.000 0.249 276 K C -0.859 175.736 176.600 -0.008 0.000 0.995 276 K CA -0.619 55.689 56.287 0.036 0.000 0.914 276 K CB 1.292 33.894 32.500 0.169 0.000 1.057 276 K HN 0.234 nan 8.250 nan 0.000 0.462 277 D N 1.281 121.630 120.400 -0.085 0.000 2.375 277 D HA 0.114 4.752 4.640 -0.004 0.000 0.247 277 D C 0.767 176.799 176.300 -0.447 0.000 1.061 277 D CA -0.411 53.502 54.000 -0.145 0.000 0.834 277 D CB 1.944 42.711 40.800 -0.055 0.000 1.247 277 D HN 0.235 nan 8.370 nan 0.000 0.489 278 V N 2.658 122.275 119.914 -0.494 0.000 3.406 278 V HA 0.073 4.191 4.120 -0.004 0.000 0.263 278 V C 1.887 177.790 176.094 -0.318 0.000 1.172 278 V CA 0.425 62.249 62.300 -0.793 0.000 1.140 278 V CB -0.422 30.993 31.823 -0.681 0.000 0.784 278 V HN 0.447 nan 8.190 nan 0.000 0.467 279 R N 1.229 121.636 120.500 -0.155 0.000 2.193 279 R HA -0.080 4.258 4.340 -0.004 0.000 0.229 279 R C 2.138 178.438 176.300 -0.000 0.000 1.110 279 R CA 1.490 57.563 56.100 -0.045 0.000 0.988 279 R CB -0.485 29.807 30.300 -0.013 0.000 0.871 279 R HN 0.566 nan 8.270 nan 0.000 0.458 280 K N 0.494 120.900 120.400 0.010 0.000 2.211 280 K HA -0.118 4.200 4.320 -0.004 0.000 0.204 280 K C 0.539 177.220 176.600 0.135 0.000 1.047 280 K CA 0.826 57.169 56.287 0.093 0.000 0.935 280 K CB -0.073 32.522 32.500 0.157 0.000 0.728 280 K HN 0.047 nan 8.250 nan 0.000 0.452 281 D N -0.014 120.494 120.400 0.179 0.000 2.280 281 D HA 0.102 4.740 4.640 -0.004 0.000 0.236 281 D C 0.059 176.395 176.300 0.059 0.000 1.082 281 D CA -0.250 53.827 54.000 0.127 0.000 0.834 281 D CB 1.205 42.109 40.800 0.172 0.000 1.100 281 D HN -0.122 nan 8.370 nan 0.000 0.486 282 N N 1.908 120.639 118.700 0.052 0.000 2.270 282 N HA -0.043 4.695 4.740 -0.004 0.000 0.181 282 N C 1.497 177.034 175.510 0.046 0.000 1.016 282 N CA 0.799 53.880 53.050 0.050 0.000 0.870 282 N CB 0.331 38.853 38.487 0.058 0.000 0.979 282 N HN 0.321 nan 8.380 nan 0.000 0.431 283 R N 0.015 120.538 120.500 0.038 0.000 2.115 283 R HA 0.099 4.437 4.340 -0.004 0.000 0.226 283 R C 1.886 178.212 176.300 0.043 0.000 1.100 283 R CA 1.036 57.159 56.100 0.037 0.000 0.980 283 R CB -0.227 30.090 30.300 0.028 0.000 0.875 283 R HN 0.185 nan 8.270 nan 0.000 0.445 284 A N 0.960 123.788 122.820 0.012 0.000 2.014 284 A HA -0.029 4.289 4.320 -0.004 0.000 0.218 284 A C 2.322 179.963 177.584 0.095 0.000 1.163 284 A CA 0.832 52.849 52.037 -0.033 0.000 0.652 284 A CB -0.187 18.615 19.000 -0.331 0.000 0.808 284 A HN 0.074 nan 8.150 nan 0.000 0.449 285 V N 1.004 120.945 119.914 0.045 0.000 2.346 285 V HA -0.244 3.874 4.120 -0.004 0.000 0.244 285 V C 2.740 178.868 176.094 0.057 0.000 1.037 285 V CA 1.988 64.321 62.300 0.056 0.000 1.029 285 V CB -0.719 31.124 31.823 0.034 0.000 0.663 285 V HN 0.884 nan 8.190 nan 0.000 0.454 286 Q N -0.062 119.768 119.800 0.050 0.000 2.436 286 Q HA -0.161 4.177 4.340 -0.004 0.000 0.209 286 Q C 1.868 177.885 176.000 0.029 0.000 0.965 286 Q CA 1.184 57.008 55.803 0.034 0.000 0.910 286 Q CB -0.253 28.504 28.738 0.032 0.000 0.980 286 Q HN 0.532 nan 8.270 nan 0.000 0.491 287 K N 0.492 120.926 120.400 0.056 0.000 2.076 287 K HA -0.033 4.285 4.320 -0.004 0.000 0.204 287 K C 1.961 178.560 176.600 -0.002 0.000 1.051 287 K CA 0.830 57.148 56.287 0.052 0.000 0.949 287 K CB -0.017 32.553 32.500 0.117 0.000 0.726 287 K HN 0.097 nan 8.250 nan 0.000 0.443 288 L N 1.641 122.860 121.223 -0.007 0.000 2.141 288 L HA -0.079 4.259 4.340 -0.004 0.000 0.209 288 L C 2.328 179.153 176.870 -0.075 0.000 1.094 288 L CA 1.423 56.161 54.840 -0.169 0.000 0.763 288 L CB -0.254 41.657 42.059 -0.246 0.000 0.908 288 L HN 0.033 nan 8.230 nan 0.000 0.437 289 R N -0.378 120.114 120.500 -0.014 0.000 2.075 289 R HA -0.199 4.139 4.340 -0.004 0.000 0.232 289 R C 2.526 178.827 176.300 0.001 0.000 1.126 289 R CA 1.603 57.708 56.100 0.009 0.000 0.963 289 R CB -0.389 29.920 30.300 0.014 0.000 0.858 289 R HN 0.390 nan 8.270 nan 0.000 0.435 290 R N 0.283 120.776 120.500 -0.013 0.000 2.073 290 R HA -0.118 4.220 4.340 -0.004 0.000 0.234 290 R C 1.712 178.003 176.300 -0.016 0.000 1.134 290 R CA 1.780 57.870 56.100 -0.017 0.000 0.952 290 R CB -0.038 30.250 30.300 -0.021 0.000 0.850 290 R HN 0.246 nan 8.270 nan 0.000 0.433 291 E N 0.141 120.323 120.200 -0.030 0.000 2.152 291 E HA -0.102 4.246 4.350 -0.004 0.000 0.192 291 E C 2.039 178.627 176.600 -0.020 0.000 0.983 291 E CA 0.807 57.186 56.400 -0.035 0.000 0.818 291 E CB -0.095 29.569 29.700 -0.060 0.000 0.758 291 E HN 0.216 nan 8.360 nan 0.000 0.467 292 V N 1.409 121.320 119.914 -0.004 0.000 2.379 292 V HA -0.246 3.872 4.120 -0.004 0.000 0.245 292 V C 2.514 178.647 176.094 0.064 0.000 1.044 292 V CA 2.060 64.393 62.300 0.055 0.000 1.036 292 V CB -0.345 31.542 31.823 0.106 0.000 0.664 292 V HN 0.291 nan 8.190 nan 0.000 0.453 293 E N 0.571 120.803 120.200 0.052 0.000 2.085 293 E HA -0.299 4.049 4.350 -0.004 0.000 0.194 293 E C 2.090 178.698 176.600 0.013 0.000 0.994 293 E CA 1.962 58.393 56.400 0.051 0.000 0.801 293 E CB -0.265 29.464 29.700 0.048 0.000 0.743 293 E HN 0.471 nan 8.360 nan 0.000 0.453 294 K N 0.298 120.697 120.400 -0.003 0.000 2.009 294 K HA -0.115 4.203 4.320 -0.004 0.000 0.210 294 K C 2.043 178.618 176.600 -0.041 0.000 1.049 294 K CA 1.651 57.925 56.287 -0.022 0.000 0.929 294 K CB -0.560 31.927 32.500 -0.021 0.000 0.714 294 K HN 0.285 nan 8.250 nan 0.000 0.440 295 A N 1.306 124.103 122.820 -0.037 0.000 1.842 295 A HA -0.327 3.991 4.320 -0.004 0.000 0.217 295 A C 2.020 179.524 177.584 -0.134 0.000 1.206 295 A CA 2.307 54.307 52.037 -0.062 0.000 0.630 295 A CB -0.873 18.114 19.000 -0.022 0.000 0.839 295 A HN 0.378 nan 8.150 nan 0.000 0.447 296 K N -0.632 119.673 120.400 -0.158 0.000 2.090 296 K HA -0.294 4.023 4.320 -0.004 0.000 0.218 296 K C 2.282 178.706 176.600 -0.294 0.000 1.055 296 K CA 2.187 58.263 56.287 -0.352 0.000 0.941 296 K CB -0.260 32.183 32.500 -0.095 0.000 0.722 296 K HN 0.514 nan 8.250 nan 0.000 0.458 297 R N -0.486 119.934 120.500 -0.133 0.000 2.091 297 R HA -0.134 4.204 4.340 -0.004 0.000 0.238 297 R C 2.400 178.632 176.300 -0.113 0.000 1.136 297 R CA 1.274 57.317 56.100 -0.095 0.000 0.959 297 R CB -0.454 29.811 30.300 -0.057 0.000 0.856 297 R HN 0.309 nan 8.270 nan 0.000 0.437 298 A N 1.250 124.000 122.820 -0.117 0.000 1.969 298 A HA -0.074 4.243 4.320 -0.004 0.000 0.218 298 A C 1.889 179.393 177.584 -0.134 0.000 1.169 298 A CA 0.974 52.949 52.037 -0.103 0.000 0.635 298 A CB -0.243 18.710 19.000 -0.078 0.000 0.810 298 A HN 0.128 nan 8.150 nan 0.000 0.445 299 L N 0.886 121.984 121.223 -0.209 0.000 2.675 299 L HA 0.009 4.347 4.340 -0.004 0.000 0.239 299 L C 1.897 178.638 176.870 -0.215 0.000 1.151 299 L CA 1.152 55.849 54.840 -0.238 0.000 0.905 299 L CB -0.147 41.696 42.059 -0.360 0.000 1.057 299 L HN 0.460 nan 8.230 nan 0.000 0.435 300 S N -4.299 111.302 115.700 -0.164 0.000 2.505 300 S HA 0.119 4.587 4.470 -0.004 0.000 0.216 300 S C 1.680 176.220 174.600 -0.100 0.000 1.018 300 S CA 0.191 58.324 58.200 -0.111 0.000 0.911 300 S CB 0.263 63.420 63.200 -0.072 0.000 0.818 300 S HN 0.262 nan 8.310 nan 0.000 0.497 301 S N 1.589 117.231 115.700 -0.098 0.000 2.499 301 S HA 0.216 4.684 4.470 -0.004 0.000 0.225 301 S C 0.713 175.271 174.600 -0.071 0.000 1.050 301 S CA -0.288 57.870 58.200 -0.069 0.000 0.928 301 S CB 0.022 63.191 63.200 -0.052 0.000 0.803 301 S HN 0.819 nan 8.310 nan 0.000 0.506 302 Q N -0.399 119.342 119.800 -0.098 0.000 2.687 302 Q HA 0.430 4.767 4.340 -0.004 0.000 0.305 302 Q C -0.753 175.164 176.000 -0.138 0.000 1.006 302 Q CA -0.844 54.919 55.803 -0.066 0.000 0.763 302 Q CB 0.570 29.302 28.738 -0.010 0.000 1.506 302 Q HN 0.142 nan 8.270 nan 0.000 0.459 303 H N -0.592 118.475 119.070 -0.005 0.000 2.551 303 H HA 0.271 4.825 4.556 -0.004 0.000 0.271 303 H C -0.345 174.987 175.328 0.007 0.000 0.984 303 H CA 0.375 56.427 56.048 0.006 0.000 1.164 303 H CB 1.099 30.869 29.762 0.013 0.000 1.437 303 H HN 0.376 nan 8.280 nan 0.000 0.550 304 Q N 0.464 120.306 119.800 0.071 0.000 2.292 304 Q HA 0.595 4.933 4.340 -0.004 0.000 0.270 304 Q C -1.250 174.752 176.000 0.005 0.000 1.024 304 Q CA -0.625 55.205 55.803 0.046 0.000 0.768 304 Q CB 3.038 31.803 28.738 0.045 0.000 1.250 304 Q HN 0.185 nan 8.270 nan 0.000 0.447 305 A N 3.110 125.932 122.820 0.004 0.000 2.355 305 A HA 0.747 5.065 4.320 -0.004 0.000 0.317 305 A C -0.863 176.710 177.584 -0.018 0.000 1.094 305 A CA -0.846 51.181 52.037 -0.016 0.000 0.764 305 A CB 1.014 19.994 19.000 -0.034 0.000 1.230 305 A HN 0.762 nan 8.150 nan 0.000 0.448 306 R N 1.820 122.296 120.500 -0.039 0.000 2.343 306 R HA 0.667 5.005 4.340 -0.004 0.000 0.320 306 R C -1.564 174.685 176.300 -0.086 0.000 0.956 306 R CA -0.510 55.547 56.100 -0.072 0.000 0.836 306 R CB 0.936 31.196 30.300 -0.067 0.000 1.151 306 R HN 0.427 nan 8.270 nan 0.000 0.450 307 I N 2.157 122.646 120.570 -0.134 0.000 2.331 307 I HA 0.174 4.342 4.170 -0.004 0.000 0.292 307 I C 0.062 176.135 176.117 -0.073 0.000 0.998 307 I CA 0.016 61.266 61.300 -0.084 0.000 1.267 307 I CB 1.374 39.346 38.000 -0.046 0.000 1.386 307 I HN 0.535 nan 8.210 nan 0.000 0.476 308 E N 7.543 127.734 120.200 -0.015 0.000 2.279 308 E HA 0.500 4.848 4.350 -0.004 0.000 0.252 308 E C -1.168 175.454 176.600 0.038 0.000 0.894 308 E CA -0.421 55.977 56.400 -0.003 0.000 0.785 308 E CB 2.096 31.778 29.700 -0.030 0.000 1.237 308 E HN 0.430 nan 8.360 nan 0.000 0.418 309 I N 2.272 122.896 120.570 0.089 0.000 2.410 309 I HA 0.176 4.344 4.170 -0.004 0.000 0.286 309 I C 0.059 176.269 176.117 0.154 0.000 1.009 309 I CA -0.569 60.786 61.300 0.092 0.000 1.111 309 I CB 1.735 39.742 38.000 0.013 0.000 1.262 309 I HN 0.379 nan 8.210 nan 0.000 0.443 310 E N 5.386 125.657 120.200 0.119 0.000 2.229 310 E HA 0.224 4.572 4.350 -0.004 0.000 0.283 310 E C 0.132 176.816 176.600 0.141 0.000 1.030 310 E CA -0.081 56.390 56.400 0.118 0.000 0.836 310 E CB 0.839 30.583 29.700 0.073 0.000 1.068 310 E HN 0.662 nan 8.360 nan 0.000 0.401 311 S N 3.701 119.498 115.700 0.162 0.000 3.968 311 S HA -0.201 4.267 4.470 -0.004 0.000 0.373 311 S C -0.020 174.691 174.600 0.185 0.000 0.974 311 S CA 0.553 58.835 58.200 0.137 0.000 1.124 311 S CB -1.622 61.626 63.200 0.080 0.000 0.862 311 S HN 0.699 nan 8.310 nan 0.000 0.492 312 F N 1.782 121.788 119.950 0.094 0.000 2.074 312 F HA 0.350 4.875 4.527 -0.003 0.000 0.290 312 F C 0.463 176.337 175.800 0.123 0.000 1.118 312 F CA 1.513 59.557 58.000 0.073 0.000 1.199 312 F CB -0.043 38.994 39.000 0.062 0.000 1.012 312 F HN 0.581 nan 8.300 nan 0.000 0.472 313 Y N 1.376 121.466 120.300 -0.349 0.000 2.329 313 Y HA 0.358 4.906 4.550 -0.004 0.000 0.328 313 Y C -0.172 175.690 175.900 -0.063 0.000 0.992 313 Y CA -1.425 56.446 58.100 -0.382 0.000 1.151 313 Y CB 0.578 38.702 38.460 -0.559 0.000 1.150 313 Y HN 0.397 nan 8.280 nan 0.000 0.450 314 E N 3.990 123.895 120.200 -0.492 0.000 2.358 314 E HA -0.225 4.122 4.350 -0.004 0.000 0.246 314 E C 1.093 177.638 176.600 -0.092 0.000 1.127 314 E CA 0.818 57.023 56.400 -0.325 0.000 0.726 314 E CB -1.210 28.308 29.700 -0.302 0.000 1.272 314 E HN 1.252 nan 8.360 nan 0.000 0.390 315 G N -0.245 108.522 108.800 -0.055 0.000 2.216 315 G HA2 -0.395 3.562 3.960 -0.004 0.000 0.269 315 G HA3 -0.395 3.562 3.960 -0.004 0.000 0.269 315 G C 0.219 175.170 174.900 0.086 0.000 0.981 315 G CA 1.100 46.212 45.100 0.019 0.000 0.658 315 G HN 0.390 nan 8.290 nan 0.000 0.539 316 E N 0.985 121.268 120.200 0.138 0.000 2.366 316 E HA 0.344 4.692 4.350 -0.004 0.000 0.266 316 E C -0.534 176.252 176.600 0.310 0.000 1.051 316 E CA -0.243 56.288 56.400 0.218 0.000 0.884 316 E CB 0.693 30.554 29.700 0.269 0.000 1.006 316 E HN 0.326 nan 8.360 nan 0.000 0.417 317 D N 1.104 121.663 120.400 0.266 0.000 2.225 317 D HA 0.182 4.819 4.640 -0.004 0.000 0.248 317 D C -0.971 175.508 176.300 0.298 0.000 1.096 317 D CA -0.263 53.887 54.000 0.250 0.000 0.863 317 D CB 0.438 41.321 40.800 0.139 0.000 1.156 317 D HN 0.180 nan 8.370 nan 0.000 0.450 318 F N 2.433 122.440 119.950 0.093 0.000 2.405 318 F HA 0.428 4.953 4.527 -0.004 0.000 0.355 318 F C -0.187 175.538 175.800 -0.124 0.000 1.121 318 F CA -0.398 57.551 58.000 -0.084 0.000 1.112 318 F CB 1.055 39.715 39.000 -0.567 0.000 1.126 318 F HN 0.141 nan 8.300 nan 0.000 0.481 319 S N 6.213 121.505 115.700 -0.680 0.000 2.496 319 S HA 0.429 4.897 4.470 -0.004 0.000 0.221 319 S C -1.289 172.901 174.600 -0.683 0.000 1.260 319 S CA -0.588 57.276 58.200 -0.560 0.000 1.181 319 S CB 0.066 63.122 63.200 -0.239 0.000 1.136 319 S HN 0.707 nan 8.310 nan 0.000 0.467 320 E N 1.686 121.365 120.200 -0.867 0.000 2.378 320 E HA 0.572 4.920 4.350 -0.004 0.000 0.265 320 E C -0.199 176.204 176.600 -0.328 0.000 0.932 320 E CA -0.742 55.314 56.400 -0.574 0.000 0.795 320 E CB 1.854 31.127 29.700 -0.711 0.000 1.296 320 E HN 0.661 nan 8.360 nan 0.000 0.438 321 T N -1.769 112.718 114.554 -0.111 0.000 2.905 321 T HA 0.778 5.126 4.350 -0.004 0.000 0.283 321 T C -0.596 174.224 174.700 0.200 0.000 1.031 321 T CA -0.839 61.261 62.100 0.001 0.000 1.002 321 T CB 1.242 70.123 68.868 0.021 0.000 1.200 321 T HN 0.241 nan 8.240 nan 0.000 0.560 322 L N 1.218 122.554 121.223 0.189 0.000 2.513 322 L HA 0.624 4.962 4.340 -0.004 0.000 0.261 322 L C -0.264 176.698 176.870 0.152 0.000 0.945 322 L CA -0.188 54.814 54.840 0.270 0.000 0.848 322 L CB 2.268 44.540 42.059 0.354 0.000 1.334 322 L HN 1.173 nan 8.230 nan 0.000 0.407 323 T N 0.226 114.869 114.554 0.147 0.000 2.928 323 T HA 0.420 4.768 4.350 -0.004 0.000 0.284 323 T C 1.052 175.843 174.700 0.151 0.000 1.008 323 T CA -0.501 61.678 62.100 0.132 0.000 1.057 323 T CB 1.669 70.610 68.868 0.121 0.000 1.018 323 T HN 0.754 nan 8.240 nan 0.000 0.493 324 R N 1.021 121.607 120.500 0.144 0.000 2.096 324 R HA -0.171 4.167 4.340 -0.004 0.000 0.240 324 R C 2.560 178.977 176.300 0.195 0.000 1.139 324 R CA 1.900 58.097 56.100 0.161 0.000 0.952 324 R CB -1.071 29.242 30.300 0.021 0.000 0.854 324 R HN 0.874 nan 8.270 nan 0.000 0.436 325 A N 1.090 124.006 122.820 0.160 0.000 1.884 325 A HA -0.293 4.025 4.320 -0.004 0.000 0.219 325 A C 2.058 179.668 177.584 0.043 0.000 1.197 325 A CA 2.118 54.213 52.037 0.096 0.000 0.637 325 A CB -0.616 18.431 19.000 0.078 0.000 0.827 325 A HN 0.273 nan 8.150 nan 0.000 0.450 326 K N -0.800 119.625 120.400 0.043 0.000 1.991 326 K HA -0.142 4.176 4.320 -0.004 0.000 0.212 326 K C 1.663 178.227 176.600 -0.060 0.000 1.049 326 K CA 1.872 58.130 56.287 -0.049 0.000 0.932 326 K CB -0.936 31.524 32.500 -0.066 0.000 0.717 326 K HN 0.371 nan 8.250 nan 0.000 0.441 327 F N 1.873 121.766 119.950 -0.094 0.000 2.115 327 F HA -0.243 4.281 4.527 -0.004 0.000 0.300 327 F C 1.720 177.463 175.800 -0.096 0.000 1.092 327 F CA 2.135 60.094 58.000 -0.069 0.000 1.245 327 F CB -0.168 38.840 39.000 0.013 0.000 0.995 327 F HN 0.253 nan 8.300 nan 0.000 0.481 328 E N -0.535 119.614 120.200 -0.085 0.000 2.107 328 E HA -0.202 4.145 4.350 -0.004 0.000 0.191 328 E C 2.187 178.606 176.600 -0.303 0.000 0.982 328 E CA 1.087 57.387 56.400 -0.168 0.000 0.809 328 E CB -0.316 29.411 29.700 0.045 0.000 0.756 328 E HN 0.547 nan 8.360 nan 0.000 0.459 329 E N 0.854 120.929 120.200 -0.208 0.000 2.107 329 E HA -0.146 4.202 4.350 -0.004 0.000 0.191 329 E C 2.113 178.547 176.600 -0.277 0.000 0.982 329 E CA 0.409 56.687 56.400 -0.203 0.000 0.809 329 E CB 0.085 29.709 29.700 -0.128 0.000 0.756 329 E HN 0.202 nan 8.360 nan 0.000 0.459 330 L N 0.959 121.989 121.223 -0.321 0.000 2.079 330 L HA -0.194 4.143 4.340 -0.004 0.000 0.210 330 L C 2.018 178.630 176.870 -0.430 0.000 1.081 330 L CA 1.044 55.687 54.840 -0.330 0.000 0.752 330 L CB -0.253 41.612 42.059 -0.323 0.000 0.896 330 L HN 0.137 nan 8.230 nan 0.000 0.433 331 N N -1.230 117.045 118.700 -0.709 0.000 2.220 331 N HA 0.022 4.760 4.740 -0.004 0.000 0.195 331 N C 1.651 176.416 175.510 -1.242 0.000 1.123 331 N CA 0.131 52.531 53.050 -1.082 0.000 0.874 331 N CB 0.528 37.959 38.487 -1.761 0.000 0.995 331 N HN 0.176 nan 8.380 nan 0.000 0.498 332 M N 2.032 121.149 119.600 -0.806 0.000 2.267 332 M HA -0.155 4.323 4.480 -0.004 0.000 0.263 332 M C 1.612 177.748 176.300 -0.272 0.000 1.063 332 M CA 1.442 56.462 55.300 -0.466 0.000 1.090 332 M CB -0.168 32.295 32.600 -0.229 0.000 1.392 332 M HN 0.138 nan 8.290 nan 0.000 0.422 333 D N -0.839 119.407 120.400 -0.257 0.000 2.234 333 D HA -0.152 4.486 4.640 -0.004 0.000 0.205 333 D C 1.738 177.972 176.300 -0.110 0.000 0.962 333 D CA 1.133 55.048 54.000 -0.141 0.000 0.855 333 D CB -0.409 40.324 40.800 -0.112 0.000 0.951 333 D HN 0.463 nan 8.370 nan 0.000 0.500 334 L N -0.802 120.315 121.223 -0.176 0.000 2.249 334 L HA 0.018 4.356 4.340 -0.004 0.000 0.207 334 L C 2.390 179.312 176.870 0.087 0.000 1.090 334 L CA 0.144 54.964 54.840 -0.033 0.000 0.802 334 L CB -0.329 41.758 42.059 0.047 0.000 0.947 334 L HN -0.135 nan 8.230 nan 0.000 0.453 335 F N 1.017 120.850 119.950 -0.195 0.000 2.051 335 F HA -0.122 4.404 4.527 -0.003 0.000 0.296 335 F C 2.388 178.110 175.800 -0.129 0.000 1.122 335 F CA 1.042 58.916 58.000 -0.211 0.000 1.201 335 F CB -0.962 37.878 39.000 -0.266 0.000 0.978 335 F HN -0.005 nan 8.300 nan 0.000 0.472 336 R N 0.522 121.079 120.500 0.096 0.000 2.343 336 R HA -0.011 4.327 4.340 -0.004 0.000 0.202 336 R C 1.640 177.951 176.300 0.018 0.000 1.023 336 R CA 0.865 56.986 56.100 0.034 0.000 1.084 336 R CB -0.609 29.700 30.300 0.016 0.000 0.956 336 R HN 0.353 nan 8.270 nan 0.000 0.478 337 S N -1.097 114.614 115.700 0.020 0.000 2.505 337 S HA -0.060 4.407 4.470 -0.004 0.000 0.216 337 S C 1.877 176.490 174.600 0.021 0.000 1.018 337 S CA 0.334 58.546 58.200 0.020 0.000 0.911 337 S CB 0.241 63.454 63.200 0.021 0.000 0.818 337 S HN 0.278 nan 8.310 nan 0.000 0.497 338 T N 0.437 114.964 114.554 -0.044 0.000 3.007 338 T HA 0.098 4.446 4.350 -0.004 0.000 0.270 338 T C 1.782 176.576 174.700 0.155 0.000 1.107 338 T CA 0.709 62.720 62.100 -0.148 0.000 1.118 338 T CB -0.475 68.178 68.868 -0.358 0.000 0.889 338 T HN 0.219 nan 8.240 nan 0.000 0.506 339 M N 0.666 120.286 119.600 0.034 0.000 2.288 339 M HA 0.174 4.652 4.480 -0.004 0.000 0.266 339 M C 2.078 178.357 176.300 -0.034 0.000 1.072 339 M CA 1.131 56.369 55.300 -0.103 0.000 1.132 339 M CB -0.733 31.780 32.600 -0.146 0.000 1.386 339 M HN 0.190 nan 8.290 nan 0.000 0.432 340 K N 0.876 121.307 120.400 0.051 0.000 1.987 340 K HA -0.133 4.185 4.320 -0.004 0.000 0.216 340 K C -0.579 176.073 176.600 0.086 0.000 1.051 340 K CA 1.669 57.998 56.287 0.070 0.000 0.942 340 K CB -2.094 30.448 32.500 0.070 0.000 0.722 340 K HN 0.128 nan 8.250 nan 0.000 0.444 341 P HA -0.180 nan 4.420 nan 0.000 0.218 341 P C 1.000 178.353 177.300 0.089 0.000 1.146 341 P CA 1.037 64.198 63.100 0.102 0.000 0.820 341 P CB 0.041 31.823 31.700 0.138 0.000 0.778 342 V N -0.827 119.146 119.914 0.098 0.000 2.323 342 V HA -0.217 3.901 4.120 -0.004 0.000 0.244 342 V C 2.582 178.747 176.094 0.118 0.000 1.041 342 V CA 1.768 64.109 62.300 0.068 0.000 1.025 342 V CB -1.282 30.424 31.823 -0.194 0.000 0.656 342 V HN 0.073 nan 8.190 nan 0.000 0.451 343 Q N 0.715 120.584 119.800 0.115 0.000 2.167 343 Q HA -0.169 4.168 4.340 -0.004 0.000 0.202 343 Q C 2.185 178.263 176.000 0.130 0.000 0.970 343 Q CA 1.759 57.675 55.803 0.189 0.000 0.855 343 Q CB -0.403 28.449 28.738 0.190 0.000 0.911 343 Q HN 0.598 nan 8.270 nan 0.000 0.438 344 K N -1.125 119.333 120.400 0.095 0.000 2.148 344 K HA -0.034 4.284 4.320 -0.004 0.000 0.204 344 K C 1.638 178.280 176.600 0.071 0.000 1.050 344 K CA 1.001 57.331 56.287 0.072 0.000 0.942 344 K CB -0.008 32.523 32.500 0.053 0.000 0.724 344 K HN 0.156 nan 8.250 nan 0.000 0.446 345 V N 1.122 121.085 119.914 0.082 0.000 3.306 345 V HA -0.036 4.082 4.120 -0.004 0.000 0.264 345 V C 1.537 177.690 176.094 0.099 0.000 1.149 345 V CA 0.816 63.162 62.300 0.077 0.000 1.143 345 V CB -0.044 31.820 31.823 0.068 0.000 0.767 345 V HN 0.295 nan 8.190 nan 0.000 0.476 346 L N -0.895 120.403 121.223 0.125 0.000 2.307 346 L HA 0.072 4.410 4.340 -0.004 0.000 0.211 346 L C 2.244 179.171 176.870 0.096 0.000 1.099 346 L CA 0.860 55.780 54.840 0.133 0.000 0.816 346 L CB -0.321 41.850 42.059 0.187 0.000 0.952 346 L HN 0.355 nan 8.230 nan 0.000 0.455 347 E N 0.326 120.576 120.200 0.084 0.000 2.170 347 E HA -0.143 4.204 4.350 -0.004 0.000 0.191 347 E C 1.164 177.795 176.600 0.052 0.000 0.981 347 E CA 0.814 57.251 56.400 0.063 0.000 0.830 347 E CB 0.101 29.835 29.700 0.057 0.000 0.775 347 E HN 0.390 nan 8.360 nan 0.000 0.470 348 D N 0.179 120.610 120.400 0.052 0.000 2.277 348 D HA -0.076 4.562 4.640 -0.004 0.000 0.208 348 D C 1.642 177.969 176.300 0.045 0.000 0.962 348 D CA 0.956 54.982 54.000 0.044 0.000 0.865 348 D CB 0.064 40.888 40.800 0.039 0.000 0.939 348 D HN 0.097 nan 8.370 nan 0.000 0.510 349 S N -0.485 115.248 115.700 0.054 0.000 2.540 349 S HA 0.019 4.487 4.470 -0.004 0.000 0.218 349 S C -0.093 174.536 174.600 0.049 0.000 0.977 349 S CA -0.391 57.841 58.200 0.053 0.000 0.918 349 S CB 0.093 63.330 63.200 0.062 0.000 0.806 349 S HN 0.010 nan 8.310 nan 0.000 0.496 350 D N 1.284 121.713 120.400 0.048 0.000 2.737 350 D HA -0.124 4.513 4.640 -0.004 0.000 0.238 350 D C -0.612 175.715 176.300 0.045 0.000 1.157 350 D CA 0.659 54.685 54.000 0.042 0.000 0.694 350 D CB -1.430 39.390 40.800 0.033 0.000 1.021 350 D HN 0.464 nan 8.370 nan 0.000 0.420 351 L N -0.422 120.836 121.223 0.059 0.000 2.371 351 L HA 0.397 4.735 4.340 -0.004 0.000 0.262 351 L C 0.681 177.596 176.870 0.075 0.000 1.006 351 L CA -1.001 53.877 54.840 0.064 0.000 0.818 351 L CB 2.200 44.305 42.059 0.076 0.000 1.354 351 L HN -0.232 nan 8.230 nan 0.000 0.415 352 K N 1.129 121.568 120.400 0.065 0.000 2.090 352 K HA 0.232 4.549 4.320 -0.004 0.000 0.249 352 K C 0.627 177.290 176.600 0.104 0.000 0.995 352 K CA -0.631 55.695 56.287 0.064 0.000 0.914 352 K CB 1.649 34.171 32.500 0.036 0.000 1.057 352 K HN 0.552 nan 8.250 nan 0.000 0.462 353 K N -0.580 119.888 120.400 0.113 0.000 2.288 353 K HA -0.098 4.219 4.320 -0.004 0.000 0.201 353 K C 1.558 178.263 176.600 0.175 0.000 1.048 353 K CA 1.517 57.946 56.287 0.237 0.000 0.956 353 K CB -0.074 32.527 32.500 0.167 0.000 0.746 353 K HN 0.490 nan 8.250 nan 0.000 0.461 354 S N 1.692 117.440 115.700 0.079 0.000 2.399 354 S HA -0.187 4.281 4.470 -0.004 0.000 0.231 354 S C 1.368 175.982 174.600 0.023 0.000 1.022 354 S CA 1.373 59.597 58.200 0.040 0.000 0.983 354 S CB -0.371 62.840 63.200 0.018 0.000 0.803 354 S HN 0.281 nan 8.310 nan 0.000 0.480 355 D N 1.876 122.296 120.400 0.032 0.000 2.182 355 D HA -0.006 4.632 4.640 -0.004 0.000 0.201 355 D C 0.552 176.848 176.300 -0.007 0.000 0.986 355 D CA 0.551 54.562 54.000 0.018 0.000 0.847 355 D CB -0.464 40.356 40.800 0.034 0.000 0.942 355 D HN 0.359 nan 8.370 nan 0.000 0.467 356 I N 2.530 123.088 120.570 -0.021 0.000 2.792 356 I HA -0.093 4.075 4.170 -0.004 0.000 0.284 356 I C 1.254 177.288 176.117 -0.139 0.000 1.166 356 I CA 0.237 61.466 61.300 -0.118 0.000 1.375 356 I CB -0.130 37.672 38.000 -0.329 0.000 1.421 356 I HN -0.080 nan 8.210 nan 0.000 0.544 357 D N 4.471 124.810 120.400 -0.101 0.000 2.271 357 D HA -0.001 4.637 4.640 -0.004 0.000 0.206 357 D C 0.213 176.445 176.300 -0.114 0.000 0.967 357 D CA 0.983 54.929 54.000 -0.090 0.000 0.867 357 D CB 0.878 41.644 40.800 -0.057 0.000 0.960 357 D HN 0.517 nan 8.370 nan 0.000 0.509 358 E N 0.679 120.801 120.200 -0.130 0.000 2.274 358 E HA 0.372 4.719 4.350 -0.004 0.000 0.269 358 E C -0.540 175.963 176.600 -0.162 0.000 0.891 358 E CA -0.401 55.921 56.400 -0.130 0.000 0.784 358 E CB 2.433 32.089 29.700 -0.072 0.000 1.225 358 E HN 0.041 nan 8.360 nan 0.000 0.412 359 I N 1.451 121.902 120.570 -0.197 0.000 2.377 359 I HA 0.426 4.594 4.170 -0.004 0.000 0.293 359 I C -0.231 175.822 176.117 -0.107 0.000 0.987 359 I CA -1.092 60.106 61.300 -0.170 0.000 1.185 359 I CB 1.724 39.587 38.000 -0.228 0.000 1.341 359 I HN 0.051 nan 8.210 nan 0.000 0.455 360 V N 7.074 126.984 119.914 -0.007 0.000 2.483 360 V HA 0.408 4.526 4.120 -0.004 0.000 0.297 360 V C -0.135 176.054 176.094 0.158 0.000 1.027 360 V CA -0.547 61.779 62.300 0.043 0.000 0.855 360 V CB 1.914 33.794 31.823 0.096 0.000 0.995 360 V HN 0.483 nan 8.190 nan 0.000 0.424 361 L N 5.678 127.000 121.223 0.165 0.000 2.276 361 L HA 0.702 5.040 4.340 -0.004 0.000 0.286 361 L C -0.525 176.470 176.870 0.208 0.000 1.061 361 L CA -0.504 54.471 54.840 0.227 0.000 0.807 361 L CB 1.594 43.755 42.059 0.171 0.000 1.177 361 L HN 0.340 nan 8.230 nan 0.000 0.429 362 V N 1.559 121.591 119.914 0.196 0.000 2.876 362 V HA 0.883 5.001 4.120 -0.004 0.000 0.312 362 V C 0.127 176.281 176.094 0.099 0.000 1.085 362 V CA -0.455 61.916 62.300 0.119 0.000 0.945 362 V CB 1.883 33.753 31.823 0.079 0.000 1.017 362 V HN 0.972 nan 8.190 nan 0.000 0.428 363 G N 2.557 111.394 108.800 0.062 0.000 3.039 363 G HA2 0.170 4.128 3.960 -0.004 0.000 0.686 363 G HA3 0.170 4.128 3.960 -0.004 0.000 0.686 363 G C 0.766 175.697 174.900 0.052 0.000 1.066 363 G CA -0.074 45.057 45.100 0.052 0.000 0.774 363 G HN 1.553 nan 8.290 nan 0.000 0.591 364 G N 0.585 109.394 108.800 0.014 0.000 2.562 364 G HA2 -0.111 3.847 3.960 -0.004 0.000 0.223 364 G HA3 -0.111 3.847 3.960 -0.004 0.000 0.223 364 G C 2.033 176.967 174.900 0.058 0.000 1.102 364 G CA 2.057 47.160 45.100 0.005 0.000 0.742 364 G HN 1.475 nan 8.290 nan 0.000 0.587 365 S N 0.353 116.115 115.700 0.103 0.000 2.481 365 S HA -0.098 4.370 4.470 -0.004 0.000 0.231 365 S C 2.585 177.271 174.600 0.143 0.000 0.996 365 S CA 1.565 59.871 58.200 0.177 0.000 0.942 365 S CB -0.341 63.023 63.200 0.273 0.000 0.768 365 S HN 0.752 nan 8.310 nan 0.000 0.520 366 T N 0.574 115.206 114.554 0.131 0.000 2.929 366 T HA -0.041 4.307 4.350 -0.004 0.000 0.271 366 T C 1.588 176.322 174.700 0.057 0.000 1.085 366 T CA 0.731 62.908 62.100 0.128 0.000 1.125 366 T CB -0.312 68.661 68.868 0.176 0.000 0.874 366 T HN 0.167 nan 8.240 nan 0.000 0.494 367 R N 0.627 121.153 120.500 0.043 0.000 2.316 367 R HA 0.156 4.494 4.340 -0.004 0.000 0.232 367 R C 0.401 176.694 176.300 -0.012 0.000 1.137 367 R CA 0.490 56.597 56.100 0.011 0.000 1.012 367 R CB -0.836 29.467 30.300 0.006 0.000 0.859 367 R HN 0.529 nan 8.270 nan 0.000 0.474 368 I N 1.587 122.143 120.570 -0.024 0.000 2.363 368 I HA 0.058 4.226 4.170 -0.004 0.000 0.292 368 I C -1.486 174.561 176.117 -0.117 0.000 1.075 368 I CA -2.006 59.256 61.300 -0.064 0.000 1.333 368 I CB 1.350 39.279 38.000 -0.118 0.000 1.415 368 I HN -0.115 nan 8.210 nan 0.000 0.502 369 P HA -0.270 nan 4.420 nan 0.000 0.219 369 P C 1.482 178.723 177.300 -0.099 0.000 1.161 369 P CA 1.457 64.516 63.100 -0.070 0.000 0.909 369 P CB 0.212 31.882 31.700 -0.051 0.000 0.793 370 K N -1.338 118.982 120.400 -0.134 0.000 2.283 370 K HA -0.053 4.265 4.320 -0.004 0.000 0.202 370 K C 1.828 178.264 176.600 -0.273 0.000 1.048 370 K CA 0.854 57.049 56.287 -0.153 0.000 0.948 370 K CB -0.669 31.796 32.500 -0.057 0.000 0.742 370 K HN 0.005 nan 8.250 nan 0.000 0.458 371 I N 0.617 120.953 120.570 -0.389 0.000 2.235 371 I HA -0.161 4.007 4.170 -0.004 0.000 0.241 371 I C 1.814 177.819 176.117 -0.187 0.000 1.085 371 I CA 1.360 62.469 61.300 -0.317 0.000 1.378 371 I CB -0.954 36.874 38.000 -0.287 0.000 1.076 371 I HN 0.268 nan 8.210 nan 0.000 0.415 372 Q N -0.015 119.706 119.800 -0.132 0.000 2.561 372 Q HA -0.192 4.146 4.340 -0.004 0.000 0.217 372 Q C 1.977 177.930 176.000 -0.078 0.000 0.980 372 Q CA 0.775 56.524 55.803 -0.089 0.000 0.927 372 Q CB 0.175 28.881 28.738 -0.054 0.000 0.980 372 Q HN 0.509 nan 8.270 nan 0.000 0.525 373 Q N -0.526 119.221 119.800 -0.088 0.000 2.514 373 Q HA -0.023 4.315 4.340 -0.004 0.000 0.208 373 Q C 1.886 177.849 176.000 -0.061 0.000 0.938 373 Q CA -0.099 55.671 55.803 -0.056 0.000 0.892 373 Q CB 0.198 28.910 28.738 -0.043 0.000 1.050 373 Q HN 0.319 nan 8.270 nan 0.000 0.595 374 L N 1.366 122.535 121.223 -0.090 0.000 2.089 374 L HA -0.190 4.147 4.340 -0.004 0.000 0.213 374 L C 2.359 179.166 176.870 -0.105 0.000 1.079 374 L CA 1.423 56.212 54.840 -0.084 0.000 0.758 374 L CB -0.817 41.178 42.059 -0.106 0.000 0.891 374 L HN 0.176 nan 8.230 nan 0.000 0.433 375 V N -0.739 119.070 119.914 -0.174 0.000 2.300 375 V HA -0.207 3.911 4.120 -0.004 0.000 0.241 375 V C 2.474 178.588 176.094 0.033 0.000 1.034 375 V CA 1.448 63.622 62.300 -0.210 0.000 1.021 375 V CB -0.442 31.124 31.823 -0.428 0.000 0.662 375 V HN 0.383 nan 8.190 nan 0.000 0.458 376 K N 0.939 121.357 120.400 0.029 0.000 1.988 376 K HA -0.335 3.983 4.320 -0.004 0.000 0.221 376 K C 2.239 178.893 176.600 0.091 0.000 1.053 376 K CA 2.605 58.944 56.287 0.085 0.000 0.959 376 K CB -0.489 32.026 32.500 0.026 0.000 0.728 376 K HN 0.553 nan 8.250 nan 0.000 0.447 377 E N -0.449 119.773 120.200 0.037 0.000 2.284 377 E HA -0.242 4.106 4.350 -0.004 0.000 0.200 377 E C 1.812 178.412 176.600 0.000 0.000 1.008 377 E CA 1.266 57.676 56.400 0.016 0.000 0.829 377 E CB -0.289 29.413 29.700 0.004 0.000 0.744 377 E HN 0.517 nan 8.360 nan 0.000 0.491 378 F N -0.016 119.827 119.950 -0.178 0.000 2.259 378 F HA 0.032 4.557 4.527 -0.004 0.000 0.298 378 F C 0.441 175.979 175.800 -0.437 0.000 1.088 378 F CA 0.631 58.431 58.000 -0.335 0.000 1.358 378 F CB 0.232 38.940 39.000 -0.486 0.000 1.040 378 F HN -0.086 nan 8.300 nan 0.000 0.505 379 F N 1.989 121.949 119.950 0.017 0.000 2.732 379 F HA 0.270 4.795 4.527 -0.003 0.000 0.312 379 F C 0.185 175.950 175.800 -0.059 0.000 1.240 379 F CA -1.274 56.692 58.000 -0.057 0.000 1.211 379 F CB -1.440 37.586 39.000 0.044 0.000 1.331 379 F HN -0.050 nan 8.300 nan 0.000 0.537 380 N N 0.593 119.299 118.700 0.010 0.000 2.782 380 N HA -0.221 4.517 4.740 -0.004 0.000 0.274 380 N C 1.359 176.886 175.510 0.029 0.000 0.962 380 N CA 0.547 53.596 53.050 -0.001 0.000 0.848 380 N CB -0.931 37.543 38.487 -0.022 0.000 0.923 380 N HN 0.834 nan 8.380 nan 0.000 0.575 381 G N -0.626 108.200 108.800 0.043 0.000 2.199 381 G HA2 -0.426 3.532 3.960 -0.004 0.000 0.254 381 G HA3 -0.426 3.532 3.960 -0.004 0.000 0.254 381 G C 0.155 175.077 174.900 0.037 0.000 0.982 381 G CA 0.328 45.447 45.100 0.031 0.000 0.632 381 G HN 0.664 nan 8.290 nan 0.000 0.529 382 K N 1.511 121.950 120.400 0.065 0.000 2.366 382 K HA 0.137 4.455 4.320 -0.004 0.000 0.279 382 K C 0.389 177.001 176.600 0.020 0.000 1.098 382 K CA -0.016 56.292 56.287 0.034 0.000 1.087 382 K CB 0.206 32.724 32.500 0.030 0.000 0.901 382 K HN 0.266 nan 8.250 nan 0.000 0.463 383 E N 6.223 126.416 120.200 -0.012 0.000 2.366 383 E HA 0.082 4.430 4.350 -0.004 0.000 0.266 383 E C -2.047 174.516 176.600 -0.062 0.000 1.015 383 E CA -1.636 54.748 56.400 -0.027 0.000 0.906 383 E CB 0.782 30.463 29.700 -0.031 0.000 0.979 383 E HN 0.533 nan 8.360 nan 0.000 0.443 384 P HA 0.047 nan 4.420 nan 0.000 0.274 384 P C -0.655 176.551 177.300 -0.157 0.000 1.246 384 P CA -0.395 62.639 63.100 -0.110 0.000 0.795 384 P CB 0.466 32.123 31.700 -0.071 0.000 1.006 385 S N 0.862 116.395 115.700 -0.280 0.000 2.568 385 S HA 0.234 4.701 4.470 -0.004 0.000 0.282 385 S C 0.497 174.918 174.600 -0.298 0.000 1.338 385 S CA -0.376 57.561 58.200 -0.439 0.000 1.045 385 S CB 0.465 63.062 63.200 -1.005 0.000 0.873 385 S HN 0.354 nan 8.310 nan 0.000 0.516 386 R N -0.374 120.037 120.500 -0.148 0.000 2.912 386 R HA 0.673 5.011 4.340 -0.004 0.000 0.262 386 R C 0.920 177.324 176.300 0.174 0.000 1.057 386 R CA -0.229 55.891 56.100 0.033 0.000 0.981 386 R CB 1.674 31.978 30.300 0.008 0.000 1.201 386 R HN 0.912 nan 8.270 nan 0.000 0.484 387 G N 0.381 109.273 108.800 0.153 0.000 2.316 387 G HA2 -0.165 3.793 3.960 -0.004 0.000 0.203 387 G HA3 -0.165 3.793 3.960 -0.004 0.000 0.203 387 G C -0.129 174.776 174.900 0.008 0.000 0.999 387 G CA -0.541 44.620 45.100 0.101 0.000 0.649 387 G HN 0.391 nan 8.290 nan 0.000 0.489 388 I N 1.851 122.400 120.570 -0.036 0.000 2.433 388 I HA 0.331 4.499 4.170 -0.004 0.000 0.292 388 I C -0.330 175.722 176.117 -0.109 0.000 1.001 388 I CA -1.126 60.032 61.300 -0.237 0.000 1.119 388 I CB 1.520 39.115 38.000 -0.675 0.000 1.289 388 I HN -0.044 nan 8.210 nan 0.000 0.438 389 N N 8.140 126.793 118.700 -0.077 0.000 2.223 389 N HA -0.050 4.688 4.740 -0.004 0.000 0.271 389 N C -1.622 173.864 175.510 -0.039 0.000 1.315 389 N CA -0.527 52.500 53.050 -0.040 0.000 0.835 389 N CB 0.612 39.079 38.487 -0.034 0.000 1.066 389 N HN 0.374 nan 8.380 nan 0.000 0.486 390 P HA -0.076 nan 4.420 nan 0.000 0.223 390 P C 0.571 177.871 177.300 -0.000 0.000 1.151 390 P CA 0.807 63.920 63.100 0.021 0.000 0.787 390 P CB 0.458 32.192 31.700 0.057 0.000 0.788 391 D N 0.506 120.892 120.400 -0.024 0.000 2.133 391 D HA -0.171 4.466 4.640 -0.004 0.000 0.195 391 D C 1.642 177.923 176.300 -0.031 0.000 0.997 391 D CA 1.321 55.293 54.000 -0.046 0.000 0.840 391 D CB -0.096 40.660 40.800 -0.074 0.000 0.947 391 D HN 0.410 nan 8.370 nan 0.000 0.452 392 E N -0.328 119.858 120.200 -0.025 0.000 2.465 392 E HA 0.246 4.594 4.350 -0.004 0.000 0.209 392 E C 1.976 178.590 176.600 0.022 0.000 0.951 392 E CA 0.251 56.652 56.400 0.002 0.000 0.997 392 E CB 0.360 30.071 29.700 0.019 0.000 1.025 392 E HN 0.074 nan 8.360 nan 0.000 0.500 393 A N 1.484 124.278 122.820 -0.044 0.000 1.909 393 A HA -0.260 4.058 4.320 -0.004 0.000 0.221 393 A C 2.436 180.011 177.584 -0.016 0.000 1.223 393 A CA 2.021 53.994 52.037 -0.106 0.000 0.658 393 A CB -0.944 17.980 19.000 -0.126 0.000 0.831 393 A HN 0.147 nan 8.150 nan 0.000 0.462 394 V N -0.828 119.079 119.914 -0.012 0.000 2.488 394 V HA -0.092 4.026 4.120 -0.004 0.000 0.246 394 V C 3.006 179.095 176.094 -0.008 0.000 1.046 394 V CA 1.661 63.948 62.300 -0.022 0.000 1.053 394 V CB -1.080 30.718 31.823 -0.043 0.000 0.679 394 V HN 0.671 nan 8.190 nan 0.000 0.458 395 A N -0.873 121.948 122.820 0.002 0.000 1.940 395 A HA -0.274 4.043 4.320 -0.004 0.000 0.219 395 A C 2.119 179.709 177.584 0.009 0.000 1.176 395 A CA 2.012 54.046 52.037 -0.006 0.000 0.631 395 A CB -0.743 18.250 19.000 -0.012 0.000 0.814 395 A HN 0.597 nan 8.150 nan 0.000 0.446 396 Y N 0.642 120.898 120.300 -0.073 0.000 2.070 396 Y HA -0.131 4.418 4.550 -0.002 0.000 0.280 396 Y C 2.611 178.480 175.900 -0.052 0.000 1.148 396 Y CA 1.693 59.752 58.100 -0.067 0.000 1.125 396 Y CB -0.959 37.434 38.460 -0.112 0.000 0.975 396 Y HN 0.264 nan 8.280 nan 0.000 0.492 397 G N -0.301 108.608 108.800 0.182 0.000 2.574 397 G HA2 -0.394 3.564 3.960 -0.004 0.000 0.220 397 G HA3 -0.394 3.564 3.960 -0.004 0.000 0.220 397 G C 1.845 176.744 174.900 -0.001 0.000 1.173 397 G CA 1.691 46.834 45.100 0.072 0.000 0.772 397 G HN 0.656 nan 8.290 nan 0.000 0.585 398 A N 1.178 123.983 122.820 -0.025 0.000 1.865 398 A HA 0.181 4.499 4.320 -0.004 0.000 0.217 398 A C 2.899 180.453 177.584 -0.049 0.000 1.191 398 A CA 2.748 54.759 52.037 -0.043 0.000 0.623 398 A CB -1.046 17.928 19.000 -0.043 0.000 0.826 398 A HN 1.062 nan 8.150 nan 0.000 0.444 399 A N -0.554 122.228 122.820 -0.064 0.000 1.917 399 A HA -0.060 4.258 4.320 -0.004 0.000 0.219 399 A C 2.244 179.802 177.584 -0.043 0.000 1.182 399 A CA 2.002 54.002 52.037 -0.063 0.000 0.633 399 A CB -1.100 17.824 19.000 -0.127 0.000 0.819 399 A HN 0.468 nan 8.150 nan 0.000 0.448 400 V N 0.059 119.931 119.914 -0.069 0.000 2.252 400 V HA -0.343 3.774 4.120 -0.004 0.000 0.249 400 V C 2.610 178.590 176.094 -0.191 0.000 1.056 400 V CA 2.283 64.508 62.300 -0.125 0.000 1.022 400 V CB -0.942 30.878 31.823 -0.006 0.000 0.641 400 V HN 0.632 nan 8.190 nan 0.000 0.445 401 Q N -0.659 119.078 119.800 -0.104 0.000 2.291 401 Q HA -0.108 4.230 4.340 -0.004 0.000 0.205 401 Q C 2.337 178.283 176.000 -0.090 0.000 0.970 401 Q CA 1.469 57.218 55.803 -0.090 0.000 0.876 401 Q CB -0.257 28.447 28.738 -0.056 0.000 0.935 401 Q HN 0.712 nan 8.270 nan 0.000 0.455 402 A N 0.512 123.284 122.820 -0.081 0.000 1.930 402 A HA 0.007 4.324 4.320 -0.004 0.000 0.215 402 A C 2.233 179.780 177.584 -0.062 0.000 1.176 402 A CA 1.304 53.312 52.037 -0.047 0.000 0.632 402 A CB -0.659 18.331 19.000 -0.017 0.000 0.819 402 A HN 0.431 nan 8.150 nan 0.000 0.445 403 G N -0.366 108.356 108.800 -0.131 0.000 2.403 403 G HA2 -0.053 3.904 3.960 -0.004 0.000 0.216 403 G HA3 -0.053 3.904 3.960 -0.004 0.000 0.216 403 G C 1.481 176.260 174.900 -0.202 0.000 1.154 403 G CA 1.155 46.157 45.100 -0.164 0.000 0.784 403 G HN 0.272 nan 8.290 nan 0.000 0.538 404 V N 1.052 120.816 119.914 -0.250 0.000 2.287 404 V HA -0.184 3.934 4.120 -0.004 0.000 0.248 404 V C 2.907 178.944 176.094 -0.095 0.000 1.053 404 V CA 1.691 63.891 62.300 -0.168 0.000 1.027 404 V CB -0.515 31.223 31.823 -0.143 0.000 0.646 404 V HN 0.332 nan 8.190 nan 0.000 0.447 405 L N -0.550 120.627 121.223 -0.076 0.000 2.109 405 L HA -0.053 4.285 4.340 -0.004 0.000 0.207 405 L C 1.776 178.617 176.870 -0.048 0.000 1.086 405 L CA 0.406 55.217 54.840 -0.049 0.000 0.760 405 L CB -0.517 41.524 42.059 -0.030 0.000 0.910 405 L HN 0.225 nan 8.230 nan 0.000 0.437 406 S N 0.000 115.675 115.700 -0.041 0.000 2.498 406 S HA 0.000 4.468 4.470 -0.004 0.000 0.327 406 S CA 0.000 58.182 58.200 -0.030 0.000 1.107 406 S CB 0.000 63.203 63.200 0.005 0.000 0.593 406 S HN 0.000 nan 8.310 nan 0.000 0.517