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 3ldo_1_A 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 SG 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 0.000 176.207 176.300 -0.155 0.000 2.045 26 D CA 0.000 53.957 54.000 -0.071 0.000 0.868 26 D CB 0.000 40.778 40.800 -0.037 0.000 0.688 27 V N -2.171 117.570 119.914 -0.287 0.000 3.623 27 V HA 0.567 4.891 4.120 0.340 0.000 0.271 27 V C 1.920 177.847 176.094 -0.279 0.000 1.248 27 V CA 1.334 63.255 62.300 -0.631 0.000 1.156 27 V CB -0.666 30.749 31.823 -0.681 0.000 0.870 27 V HN 1.755 nan 8.190 nan 0.000 0.453 28 G N 1.118 109.846 108.800 -0.120 0.000 2.574 28 G HA2 -0.278 3.886 3.960 0.340 0.000 0.282 28 G HA3 -0.278 3.886 3.960 0.340 0.000 0.282 28 G C 0.024 174.914 174.900 -0.017 0.000 1.257 28 G CA 0.241 45.320 45.100 -0.035 0.000 0.956 28 G HN 0.772 nan 8.290 nan 0.000 0.560 29 T N 1.072 115.638 114.554 0.020 0.000 2.723 29 T HA 0.470 5.025 4.350 0.340 0.000 0.297 29 T C 0.511 175.240 174.700 0.049 0.000 0.925 29 T CA 0.418 62.540 62.100 0.038 0.000 1.030 29 T CB 1.093 69.994 68.868 0.056 0.000 0.905 29 T HN 1.518 nan 8.240 nan 0.000 0.502 30 V N 5.775 125.713 119.914 0.040 0.000 2.607 30 V HA 0.699 5.023 4.120 0.340 0.000 0.289 30 V C 0.087 176.208 176.094 0.045 0.000 1.053 30 V CA -0.526 61.809 62.300 0.058 0.000 0.996 30 V CB 0.986 32.844 31.823 0.059 0.000 0.995 30 V HN 0.681 nan 8.190 nan 0.000 0.476 31 V N 3.702 123.642 119.914 0.042 0.000 2.732 31 V HA 0.953 5.278 4.120 0.340 0.000 0.310 31 V C 0.495 176.593 176.094 0.006 0.000 1.053 31 V CA -0.053 62.259 62.300 0.019 0.000 0.957 31 V CB 1.195 33.027 31.823 0.015 0.000 1.018 31 V HN 1.227 nan 8.190 nan 0.000 0.452 32 G N 3.094 111.887 108.800 -0.012 0.000 2.370 32 G HA2 0.692 4.856 3.960 0.340 0.000 0.317 32 G HA3 0.692 4.856 3.960 0.340 0.000 0.317 32 G C -0.848 174.040 174.900 -0.021 0.000 1.162 32 G CA -0.641 44.449 45.100 -0.017 0.000 0.922 32 G HN 0.771 nan 8.290 nan 0.000 0.454 33 I N 2.144 122.703 120.570 -0.018 0.000 2.418 33 I HA 0.171 4.545 4.170 0.340 0.000 0.287 33 I C -1.022 175.081 176.117 -0.023 0.000 1.008 33 I CA -0.856 60.434 61.300 -0.018 0.000 1.104 33 I CB 2.278 40.269 38.000 -0.014 0.000 1.264 33 I HN 0.400 nan 8.210 nan 0.000 0.438 34 D N 7.148 127.538 120.400 -0.018 0.000 2.339 34 D HA 0.192 5.036 4.640 0.340 0.000 0.241 34 D C -0.842 175.450 176.300 -0.014 0.000 1.183 34 D CA -0.265 53.721 54.000 -0.023 0.000 0.859 34 D CB 1.145 41.939 40.800 -0.011 0.000 1.067 34 D HN 0.237 nan 8.370 nan 0.000 0.484 35 L N 5.161 126.365 121.223 -0.031 0.000 2.315 35 L HA 0.575 5.119 4.340 0.340 0.000 0.278 35 L C 0.357 177.215 176.870 -0.020 0.000 1.088 35 L CA -0.244 54.585 54.840 -0.018 0.000 0.899 35 L CB 0.608 42.656 42.059 -0.019 0.000 1.277 35 L HN 0.447 nan 8.230 nan 0.000 0.431 36 G N 2.020 110.828 108.800 0.014 0.000 2.477 36 G HA2 0.360 4.524 3.960 0.340 0.000 0.304 36 G HA3 0.360 4.524 3.960 0.340 0.000 0.304 36 G C 0.594 175.521 174.900 0.044 0.000 1.175 36 G CA 0.074 45.191 45.100 0.030 0.000 0.907 36 G HN 0.587 nan 8.290 nan 0.000 0.509 37 T N 0.014 114.603 114.554 0.059 0.000 2.720 37 T HA -0.170 4.384 4.350 0.340 0.000 0.268 37 T C 2.542 177.293 174.700 0.085 0.000 1.037 37 T CA 2.364 64.514 62.100 0.082 0.000 1.144 37 T CB -0.260 68.666 68.868 0.096 0.000 0.864 37 T HN 0.725 nan 8.240 nan 0.000 0.444 38 T N -2.336 112.274 114.554 0.092 0.000 3.026 38 T HA 0.256 4.810 4.350 0.340 0.000 0.245 38 T C -0.044 174.520 174.700 -0.227 0.000 1.004 38 T CA -0.253 61.864 62.100 0.029 0.000 1.069 38 T CB 0.071 69.027 68.868 0.146 0.000 1.005 38 T HN 0.307 nan 8.240 nan 0.000 0.472 39 Y N 0.983 121.325 120.300 0.071 0.000 2.433 39 Y HA 0.671 5.426 4.550 0.342 0.000 0.337 39 Y C -0.405 175.511 175.900 0.028 0.000 1.026 39 Y CA -1.028 57.100 58.100 0.047 0.000 1.037 39 Y CB 2.560 41.039 38.460 0.031 0.000 1.245 39 Y HN 0.029 nan 8.280 nan 0.000 0.443 40 S N 1.483 117.272 115.700 0.148 0.000 2.578 40 S HA 0.721 5.395 4.470 0.340 0.000 0.301 40 S C -1.201 173.445 174.600 0.076 0.000 1.091 40 S CA -0.632 57.617 58.200 0.082 0.000 1.032 40 S CB 1.887 65.110 63.200 0.037 0.000 1.064 40 S HN 0.735 nan 8.310 nan 0.000 0.508 41 C N 2.071 121.395 119.300 0.040 0.000 2.797 41 C HA 0.850 5.514 4.460 0.340 0.000 0.306 41 C C -0.853 174.136 174.990 -0.003 0.000 1.207 41 C CA -0.300 58.731 59.018 0.021 0.000 1.507 41 C CB 0.939 28.692 27.740 0.022 0.000 2.028 41 C HN 0.724 nan 8.230 nan 0.000 0.475 42 V N 4.933 124.833 119.914 -0.023 0.000 2.638 42 V HA 0.943 5.268 4.120 0.340 0.000 0.306 42 V C 0.105 176.149 176.094 -0.082 0.000 1.052 42 V CA 0.749 63.024 62.300 -0.042 0.000 0.885 42 V CB 1.669 33.471 31.823 -0.036 0.000 0.999 42 V HN 1.259 nan 8.190 nan 0.000 0.424 43 G N 3.483 112.232 108.800 -0.086 0.000 2.714 43 G HA2 0.792 4.956 3.960 0.340 0.000 0.292 43 G HA3 0.792 4.956 3.960 0.340 0.000 0.292 43 G C -1.599 173.232 174.900 -0.115 0.000 1.308 43 G CA -0.428 44.590 45.100 -0.136 0.000 0.964 43 G HN 1.276 nan 8.290 nan 0.000 0.484 44 V N -0.635 119.197 119.914 -0.137 0.000 3.178 44 V HA 0.724 5.049 4.120 0.340 0.000 0.302 44 V C -1.907 174.181 176.094 -0.010 0.000 1.262 44 V CA -1.055 61.216 62.300 -0.049 0.000 1.030 44 V CB 2.158 33.962 31.823 -0.031 0.000 1.074 44 V HN 0.755 nan 8.190 nan 0.000 0.438 45 F N 5.241 125.136 119.950 -0.092 0.000 2.385 45 F HA 0.722 5.452 4.527 0.339 0.000 0.360 45 F C -0.072 175.708 175.800 -0.034 0.000 1.122 45 F CA -0.055 57.893 58.000 -0.087 0.000 1.090 45 F CB 0.632 39.584 39.000 -0.079 0.000 1.150 45 F HN 0.525 nan 8.300 nan 0.000 0.472 46 K N 5.183 125.391 120.400 -0.320 0.000 2.513 46 K HA 0.268 4.793 4.320 0.340 0.000 0.251 46 K C -0.551 175.886 176.600 -0.272 0.000 0.939 46 K CA -0.643 55.548 56.287 -0.161 0.000 0.793 46 K CB 1.000 33.509 32.500 0.015 0.000 1.241 46 K HN 0.674 nan 8.250 nan 0.000 0.431 47 N N 2.579 121.176 118.700 -0.171 0.000 2.716 47 N HA -0.218 4.727 4.740 0.340 0.000 0.250 47 N C 0.386 175.742 175.510 -0.256 0.000 1.033 47 N CA 1.665 54.623 53.050 -0.154 0.000 0.727 47 N CB -1.296 37.131 38.487 -0.100 0.000 0.950 47 N HN 1.103 nan 8.380 nan 0.000 0.541 48 G N -1.141 107.405 108.800 -0.424 0.000 2.143 48 G HA2 -0.338 3.826 3.960 0.340 0.000 0.249 48 G HA3 -0.338 3.826 3.960 0.340 0.000 0.249 48 G C 0.020 174.484 174.900 -0.726 0.000 0.981 48 G CA 0.593 45.456 45.100 -0.395 0.000 0.665 48 G HN 0.747 nan 8.290 nan 0.000 0.528 49 R N -0.944 118.817 120.500 -1.231 0.000 2.594 49 R HA 0.482 5.026 4.340 0.340 0.000 0.265 49 R C -0.240 175.611 176.300 -0.748 0.000 1.070 49 R CA -0.730 54.944 56.100 -0.710 0.000 0.909 49 R CB 1.665 31.769 30.300 -0.327 0.000 1.243 49 R HN 0.161 nan 8.270 nan 0.000 0.455 50 V N 3.813 123.471 119.914 -0.425 0.000 2.529 50 V HA 0.072 4.396 4.120 0.340 0.000 0.292 50 V C 0.021 175.901 176.094 -0.356 0.000 1.028 50 V CA 0.444 62.486 62.300 -0.430 0.000 1.074 50 V CB 0.997 32.255 31.823 -0.942 0.000 0.958 50 V HN 0.582 nan 8.190 nan 0.000 0.481 51 E N 4.664 124.690 120.200 -0.290 0.000 2.133 51 E HA 0.390 4.945 4.350 0.340 0.000 0.274 51 E C -0.568 175.860 176.600 -0.287 0.000 0.930 51 E CA -0.750 55.496 56.400 -0.257 0.000 0.770 51 E CB 1.982 31.522 29.700 -0.266 0.000 1.104 51 E HN 0.371 nan 8.360 nan 0.000 0.403 52 I N 4.117 124.565 120.570 -0.203 0.000 2.471 52 I HA 0.186 4.561 4.170 0.340 0.000 0.286 52 I C 0.726 176.711 176.117 -0.219 0.000 1.079 52 I CA -0.286 60.914 61.300 -0.167 0.000 1.398 52 I CB -0.064 37.897 38.000 -0.064 0.000 1.403 52 I HN 0.366 nan 8.210 nan 0.000 0.530 53 I N 5.333 125.759 120.570 -0.240 0.000 2.331 53 I HA 0.376 4.750 4.170 0.340 0.000 0.292 53 I C 0.673 176.731 176.117 -0.099 0.000 0.998 53 I CA -0.563 60.583 61.300 -0.257 0.000 1.267 53 I CB 1.463 39.269 38.000 -0.324 0.000 1.386 53 I HN 0.629 nan 8.210 nan 0.000 0.476 54 A N 5.515 128.307 122.820 -0.047 0.000 2.401 54 A HA 0.351 4.875 4.320 0.340 0.000 0.259 54 A C 0.131 177.722 177.584 0.011 0.000 1.103 54 A CA -0.571 51.462 52.037 -0.006 0.000 0.789 54 A CB 0.096 19.102 19.000 0.010 0.000 1.035 54 A HN 0.850 nan 8.150 nan 0.000 0.491 55 N N 1.069 119.776 118.700 0.012 0.000 2.322 55 N HA 0.074 5.019 4.740 0.340 0.000 0.270 55 N C 0.363 175.884 175.510 0.019 0.000 1.286 55 N CA 0.121 53.181 53.050 0.017 0.000 0.948 55 N CB 0.139 38.635 38.487 0.015 0.000 1.164 55 N HN 0.584 nan 8.380 nan 0.000 0.551 56 D N -2.137 118.272 120.400 0.015 0.000 2.348 56 D HA -0.137 4.707 4.640 0.340 0.000 0.216 56 D C 0.582 176.887 176.300 0.008 0.000 0.970 56 D CA 0.971 54.978 54.000 0.012 0.000 0.889 56 D CB -0.261 40.544 40.800 0.008 0.000 0.912 56 D HN 0.464 nan 8.370 nan 0.000 0.524 57 Q N -0.128 119.676 119.800 0.006 0.000 2.320 57 Q HA 0.241 4.785 4.340 0.340 0.000 0.201 57 Q C 1.256 177.259 176.000 0.005 0.000 0.910 57 Q CA 0.562 56.367 55.803 0.003 0.000 0.946 57 Q CB 0.459 29.197 28.738 0.000 0.000 1.062 57 Q HN 0.524 nan 8.270 nan 0.000 0.503 58 G N 1.777 110.582 108.800 0.009 0.000 2.143 58 G HA2 -0.205 3.959 3.960 0.340 0.000 0.248 58 G HA3 -0.205 3.959 3.960 0.340 0.000 0.248 58 G C -0.112 174.791 174.900 0.005 0.000 0.991 58 G CA -0.078 45.027 45.100 0.009 0.000 0.689 58 G HN 0.257 nan 8.290 nan 0.000 0.522 59 N N -0.576 118.129 118.700 0.008 0.000 2.362 59 N HA 0.472 5.416 4.740 0.340 0.000 0.298 59 N C 1.090 176.604 175.510 0.006 0.000 1.048 59 N CA -0.713 52.340 53.050 0.006 0.000 0.858 59 N CB 1.261 39.759 38.487 0.019 0.000 1.218 59 N HN 0.225 nan 8.380 nan 0.000 0.488 60 R N 0.448 120.944 120.500 -0.006 0.000 2.299 60 R HA 0.181 4.725 4.340 0.340 0.000 0.197 60 R C 0.558 176.860 176.300 0.003 0.000 0.971 60 R CA 0.601 56.695 56.100 -0.011 0.000 1.030 60 R CB 0.007 30.295 30.300 -0.021 0.000 0.932 60 R HN 0.547 nan 8.270 nan 0.000 0.477 61 I N -2.903 117.680 120.570 0.023 0.000 2.785 61 I HA 0.480 4.855 4.170 0.340 0.000 0.302 61 I C -1.065 175.148 176.117 0.161 0.000 1.069 61 I CA -0.562 60.788 61.300 0.084 0.000 1.045 61 I CB 2.360 40.398 38.000 0.063 0.000 1.236 61 I HN -0.268 nan 8.210 nan 0.000 0.429 62 T N 5.212 119.886 114.554 0.199 0.000 2.840 62 T HA 0.488 5.042 4.350 0.340 0.000 0.287 62 T C -2.730 172.024 174.700 0.089 0.000 0.991 62 T CA -1.005 61.176 62.100 0.136 0.000 0.964 62 T CB 1.761 70.662 68.868 0.056 0.000 0.954 62 T HN 0.471 nan 8.240 nan 0.000 0.438 63 P HA 0.103 nan 4.420 nan 0.000 0.262 63 P C -0.261 176.986 177.300 -0.088 0.000 1.182 63 P CA -0.068 62.809 63.100 -0.371 0.000 0.761 63 P CB 0.295 31.783 31.700 -0.352 0.000 0.795 64 S N 2.693 118.362 115.700 -0.052 0.000 4.120 64 S HA 0.218 4.893 4.470 0.340 0.000 0.196 64 S C -0.469 174.167 174.600 0.060 0.000 1.447 64 S CA 0.122 58.329 58.200 0.011 0.000 0.939 64 S CB -1.191 62.009 63.200 0.001 0.000 1.496 64 S HN 0.336 nan 8.310 nan 0.000 0.460 65 Y N 0.091 120.332 120.300 -0.098 0.000 2.512 65 Y HA 0.594 5.348 4.550 0.339 0.000 0.348 65 Y C -0.240 175.591 175.900 -0.115 0.000 0.990 65 Y CA -0.816 57.244 58.100 -0.067 0.000 1.033 65 Y CB 1.610 40.014 38.460 -0.093 0.000 1.259 65 Y HN 0.078 nan 8.280 nan 0.000 0.461 66 V N 2.828 122.716 119.914 -0.044 0.000 2.789 66 V HA 0.936 5.260 4.120 0.340 0.000 0.311 66 V C -0.823 175.182 176.094 -0.148 0.000 1.073 66 V CA -0.680 61.515 62.300 -0.175 0.000 0.921 66 V CB 1.736 33.367 31.823 -0.320 0.000 1.009 66 V HN 0.863 nan 8.190 nan 0.000 0.426 67 A N 3.400 126.068 122.820 -0.252 0.000 2.527 67 A HA 0.956 5.480 4.320 0.340 0.000 0.293 67 A C -1.709 175.624 177.584 -0.419 0.000 1.117 67 A CA -0.457 51.481 52.037 -0.165 0.000 0.723 67 A CB 1.707 20.708 19.000 0.002 0.000 1.313 67 A HN 0.643 nan 8.150 nan 0.000 0.411 68 F N 1.131 121.100 119.950 0.031 0.000 2.577 68 F HA 0.384 5.116 4.527 0.341 0.000 0.344 68 F C 1.001 176.827 175.800 0.043 0.000 1.145 68 F CA -0.192 57.829 58.000 0.034 0.000 0.996 68 F CB 2.298 41.328 39.000 0.050 0.000 1.248 68 F HN 0.682 nan 8.300 nan 0.000 0.447 69 T N 0.957 115.616 114.554 0.176 0.000 2.918 69 T HA 0.178 4.732 4.350 0.340 0.000 0.302 69 T C -1.845 172.933 174.700 0.131 0.000 1.045 69 T CA -1.431 60.743 62.100 0.123 0.000 1.114 69 T CB 1.374 70.286 68.868 0.074 0.000 0.965 69 T HN 0.261 nan 8.240 nan 0.000 0.540 70 P HA -0.117 nan 4.420 nan 0.000 0.217 70 P C 1.173 178.514 177.300 0.068 0.000 1.148 70 P CA 1.202 64.348 63.100 0.077 0.000 0.828 70 P CB -0.002 31.734 31.700 0.060 0.000 0.783 71 E N -1.654 118.585 120.200 0.065 0.000 2.472 71 E HA 0.034 4.588 4.350 0.340 0.000 0.200 71 E C 1.315 177.958 176.600 0.072 0.000 1.046 71 E CA 0.741 57.175 56.400 0.057 0.000 0.871 71 E CB -0.525 29.203 29.700 0.047 0.000 0.806 71 E HN 0.256 nan 8.360 nan 0.000 0.533 72 G N 2.369 111.232 108.800 0.105 0.000 2.141 72 G HA2 -0.319 3.845 3.960 0.340 0.000 0.231 72 G HA3 -0.319 3.845 3.960 0.340 0.000 0.231 72 G C -0.029 174.969 174.900 0.162 0.000 0.984 72 G CA 0.193 45.378 45.100 0.141 0.000 0.660 72 G HN 0.358 nan 8.290 nan 0.000 0.525 73 E N 0.463 120.734 120.200 0.119 0.000 2.344 73 E HA 0.350 4.904 4.350 0.340 0.000 0.270 73 E C 0.615 177.249 176.600 0.056 0.000 1.021 73 E CA -0.618 55.829 56.400 0.078 0.000 0.887 73 E CB 0.323 30.045 29.700 0.037 0.000 0.997 73 E HN 0.329 nan 8.360 nan 0.000 0.429 74 R N 5.449 125.944 120.500 -0.008 0.000 2.202 74 R HA 0.255 4.799 4.340 0.340 0.000 0.334 74 R C -0.695 175.463 176.300 -0.238 0.000 1.036 74 R CA -0.371 55.569 56.100 -0.265 0.000 0.878 74 R CB 0.316 30.490 30.300 -0.211 0.000 1.067 74 R HN 0.540 nan 8.270 nan 0.000 0.457 75 L N 5.780 126.827 121.223 -0.293 0.000 2.334 75 L HA 0.565 5.109 4.340 0.340 0.000 0.275 75 L C -0.456 176.298 176.870 -0.193 0.000 1.036 75 L CA -0.952 53.781 54.840 -0.178 0.000 0.807 75 L CB 1.659 43.647 42.059 -0.117 0.000 1.231 75 L HN 0.538 nan 8.230 nan 0.000 0.438 76 I N 1.060 121.558 120.570 -0.121 0.000 2.656 76 I HA 0.716 5.090 4.170 0.340 0.000 0.292 76 I C 0.488 176.574 176.117 -0.052 0.000 1.144 76 I CA -0.052 61.189 61.300 -0.098 0.000 1.038 76 I CB 1.939 39.876 38.000 -0.105 0.000 1.244 76 I HN 0.780 nan 8.210 nan 0.000 0.420 77 G N 4.153 112.938 108.800 -0.024 0.000 2.498 77 G HA2 -0.234 3.930 3.960 0.340 0.000 0.245 77 G HA3 -0.234 3.930 3.960 0.340 0.000 0.245 77 G C 0.490 175.354 174.900 -0.060 0.000 1.204 77 G CA 0.320 45.405 45.100 -0.026 0.000 0.933 77 G HN 0.561 nan 8.290 nan 0.000 0.574 78 D N 0.666 121.034 120.400 -0.053 0.000 2.104 78 D HA -0.083 4.761 4.640 0.340 0.000 0.194 78 D C 2.836 179.089 176.300 -0.079 0.000 0.994 78 D CA 2.305 56.264 54.000 -0.068 0.000 0.830 78 D CB -0.609 40.175 40.800 -0.026 0.000 0.959 78 D HN 0.834 nan 8.370 nan 0.000 0.452 79 A N 1.188 123.975 122.820 -0.055 0.000 1.978 79 A HA -0.093 4.431 4.320 0.340 0.000 0.220 79 A C 2.317 179.867 177.584 -0.056 0.000 1.170 79 A CA 2.253 54.260 52.037 -0.050 0.000 0.636 79 A CB -0.470 18.505 19.000 -0.041 0.000 0.810 79 A HN 0.279 nan 8.150 nan 0.000 0.448 80 A N -0.683 122.102 122.820 -0.058 0.000 1.898 80 A HA -0.013 4.511 4.320 0.340 0.000 0.214 80 A C 2.105 179.660 177.584 -0.049 0.000 1.183 80 A CA 1.610 53.634 52.037 -0.023 0.000 0.622 80 A CB -0.327 18.685 19.000 0.020 0.000 0.824 80 A HN 0.499 nan 8.150 nan 0.000 0.444 81 K N -0.375 119.879 120.400 -0.243 0.000 2.155 81 K HA -0.102 4.422 4.320 0.340 0.000 0.203 81 K C 1.035 177.461 176.600 -0.291 0.000 1.052 81 K CA 1.327 57.263 56.287 -0.586 0.000 0.948 81 K CB -0.085 31.867 32.500 -0.915 0.000 0.728 81 K HN 0.353 nan 8.250 nan 0.000 0.448 82 N N 1.160 119.757 118.700 -0.172 0.000 2.463 82 N HA -0.087 4.857 4.740 0.340 0.000 0.181 82 N C -0.031 175.443 175.510 -0.060 0.000 1.078 82 N CA 0.298 53.285 53.050 -0.104 0.000 0.902 82 N CB 0.159 38.601 38.487 -0.076 0.000 0.970 82 N HN 0.298 nan 8.380 nan 0.000 0.451 83 Q N 1.365 121.138 119.800 -0.045 0.000 2.244 83 Q HA 0.209 4.753 4.340 0.340 0.000 0.278 83 Q C -0.464 175.539 176.000 0.004 0.000 1.093 83 Q CA -0.178 55.620 55.803 -0.010 0.000 0.916 83 Q CB 0.255 28.999 28.738 0.009 0.000 1.159 83 Q HN 0.210 nan 8.270 nan 0.000 0.384 84 L N 3.631 124.858 121.223 0.007 0.000 2.410 84 L HA 0.537 5.081 4.340 0.340 0.000 0.273 84 L C 0.242 177.131 176.870 0.032 0.000 1.152 84 L CA 0.169 55.020 54.840 0.017 0.000 0.855 84 L CB 0.934 43.002 42.059 0.014 0.000 1.129 84 L HN 0.846 nan 8.230 nan 0.000 0.463 85 T N 0.736 115.316 114.554 0.043 0.000 2.802 85 T HA 0.356 4.910 4.350 0.340 0.000 0.311 85 T C 0.643 175.376 174.700 0.056 0.000 1.405 85 T CA 0.388 62.519 62.100 0.053 0.000 1.016 85 T CB 1.542 70.452 68.868 0.070 0.000 1.352 85 T HN 0.830 nan 8.240 nan 0.000 0.498 86 S N 0.303 116.037 115.700 0.056 0.000 2.597 86 S HA 0.189 4.864 4.470 0.340 0.000 0.224 86 S C -0.015 174.627 174.600 0.070 0.000 0.955 86 S CA -0.293 57.941 58.200 0.056 0.000 0.933 86 S CB -0.602 62.625 63.200 0.045 0.000 0.788 86 S HN 0.550 nan 8.310 nan 0.000 0.488 87 N N 2.074 120.825 118.700 0.084 0.000 2.990 87 N HA 0.317 5.261 4.740 0.340 0.000 0.288 87 N C -2.520 173.071 175.510 0.136 0.000 1.624 87 N CA -1.282 51.829 53.050 0.101 0.000 0.961 87 N CB 1.362 39.907 38.487 0.097 0.000 1.259 87 N HN 0.179 nan 8.380 nan 0.000 0.489 88 P HA -0.066 nan 4.420 nan 0.000 0.239 88 P C 0.397 177.850 177.300 0.255 0.000 1.184 88 P CA 0.817 64.041 63.100 0.206 0.000 0.760 88 P CB 0.351 32.169 31.700 0.196 0.000 0.884 89 E N -0.215 120.107 120.200 0.204 0.000 2.204 89 E HA -0.071 4.484 4.350 0.340 0.000 0.194 89 E C 0.979 177.723 176.600 0.240 0.000 0.989 89 E CA 0.708 57.237 56.400 0.215 0.000 0.824 89 E CB -0.388 29.401 29.700 0.149 0.000 0.756 89 E HN 0.308 nan 8.360 nan 0.000 0.477 90 N N 0.471 119.302 118.700 0.218 0.000 2.238 90 N HA 0.055 4.999 4.740 0.340 0.000 0.222 90 N C -0.650 175.013 175.510 0.255 0.000 1.133 90 N CA 0.245 53.434 53.050 0.232 0.000 0.854 90 N CB 1.145 39.760 38.487 0.214 0.000 1.041 90 N HN -0.049 nan 8.380 nan 0.000 0.510 91 T N 0.628 115.330 114.554 0.246 0.000 2.859 91 T HA 0.499 5.053 4.350 0.340 0.000 0.281 91 T C 0.059 174.820 174.700 0.100 0.000 1.005 91 T CA -0.411 61.822 62.100 0.222 0.000 1.025 91 T CB 2.567 71.635 68.868 0.333 0.000 0.977 91 T HN -0.280 nan 8.240 nan 0.000 0.458 92 V N 4.653 124.480 119.914 -0.144 0.000 2.656 92 V HA 0.832 5.156 4.120 0.340 0.000 0.307 92 V C -0.783 175.034 176.094 -0.462 0.000 1.051 92 V CA -0.848 61.052 62.300 -0.666 0.000 0.893 92 V CB 0.994 32.420 31.823 -0.662 0.000 0.999 92 V HN 0.927 nan 8.190 nan 0.000 0.426 93 F N 0.211 119.823 119.950 -0.564 0.000 2.985 93 F HA 0.713 5.444 4.527 0.340 0.000 0.322 93 F C 0.047 175.781 175.800 -0.110 0.000 1.187 93 F CA -1.243 56.452 58.000 -0.509 0.000 0.910 93 F CB 0.712 39.120 39.000 -0.987 0.000 1.411 93 F HN 0.394 nan 8.300 nan 0.000 0.492 94 D N -0.294 120.176 120.400 0.118 0.000 2.955 94 D HA -0.202 4.642 4.640 0.340 0.000 0.226 94 D C 1.321 177.652 176.300 0.052 0.000 1.178 94 D CA 1.153 55.222 54.000 0.116 0.000 0.808 94 D CB -1.146 39.743 40.800 0.147 0.000 1.099 94 D HN 0.945 nan 8.370 nan 0.000 0.421 95 A N -0.119 122.694 122.820 -0.012 0.000 2.070 95 A HA -0.196 4.328 4.320 0.340 0.000 0.220 95 A C 2.048 179.656 177.584 0.041 0.000 1.159 95 A CA 1.833 53.864 52.037 -0.010 0.000 0.656 95 A CB -0.219 18.738 19.000 -0.071 0.000 0.800 95 A HN 0.324 nan 8.150 nan 0.000 0.453 96 K N -0.142 120.304 120.400 0.076 0.000 2.211 96 K HA -0.091 4.434 4.320 0.340 0.000 0.203 96 K C 2.003 178.700 176.600 0.162 0.000 1.050 96 K CA 0.947 57.322 56.287 0.147 0.000 0.945 96 K CB -0.109 32.487 32.500 0.160 0.000 0.732 96 K HN 0.500 nan 8.250 nan 0.000 0.451 97 R N -0.004 120.567 120.500 0.118 0.000 2.189 97 R HA -0.046 4.498 4.340 0.340 0.000 0.223 97 R C 1.856 178.189 176.300 0.055 0.000 1.092 97 R CA 0.869 57.027 56.100 0.097 0.000 0.989 97 R CB -0.006 30.353 30.300 0.098 0.000 0.876 97 R HN 0.239 nan 8.270 nan 0.000 0.457 98 L N 0.004 121.254 121.223 0.045 0.000 2.537 98 L HA 0.237 4.782 4.340 0.340 0.000 0.224 98 L C 1.220 178.081 176.870 -0.016 0.000 1.065 98 L CA -0.352 54.501 54.840 0.022 0.000 0.860 98 L CB 0.160 42.251 42.059 0.053 0.000 1.086 98 L HN 0.086 nan 8.230 nan 0.000 0.482 99 I N 1.694 122.252 120.570 -0.021 0.000 2.826 99 I HA -0.072 4.303 4.170 0.340 0.000 0.295 99 I C 1.333 177.374 176.117 -0.126 0.000 1.213 99 I CA 1.346 62.615 61.300 -0.051 0.000 1.436 99 I CB 0.531 38.529 38.000 -0.003 0.000 1.348 99 I HN 0.462 nan 8.210 nan 0.000 0.570 100 G N 5.882 114.624 108.800 -0.096 0.000 2.155 100 G HA2 -0.286 3.879 3.960 0.340 0.000 0.257 100 G HA3 -0.286 3.879 3.960 0.340 0.000 0.257 100 G C 0.249 175.091 174.900 -0.097 0.000 0.983 100 G CA 0.085 45.117 45.100 -0.114 0.000 0.676 100 G HN 0.668 nan 8.290 nan 0.000 0.528 101 R N 0.029 120.493 120.500 -0.061 0.000 2.803 101 R HA 0.637 5.181 4.340 0.340 0.000 0.276 101 R C 0.615 176.925 176.300 0.016 0.000 0.978 101 R CA -0.100 55.976 56.100 -0.040 0.000 0.939 101 R CB 1.263 31.532 30.300 -0.053 0.000 1.179 101 R HN 0.302 nan 8.270 nan 0.000 0.472 102 T N -1.967 112.604 114.554 0.029 0.000 2.882 102 T HA 0.008 4.562 4.350 0.340 0.000 0.287 102 T C 1.197 175.966 174.700 0.115 0.000 1.014 102 T CA -0.810 61.344 62.100 0.090 0.000 1.049 102 T CB 0.961 69.877 68.868 0.080 0.000 1.001 102 T HN 0.773 nan 8.240 nan 0.000 0.525 103 W N 3.035 124.355 121.300 0.033 0.000 2.304 103 W HA -0.272 4.592 4.660 0.341 0.000 0.315 103 W C 1.224 177.752 176.519 0.015 0.000 1.233 103 W CA 2.220 59.584 57.345 0.032 0.000 1.261 103 W CB -0.526 28.956 29.460 0.037 0.000 1.150 103 W HN 0.907 nan 8.180 nan 0.000 0.494 104 N N 0.934 119.588 118.700 -0.077 0.000 2.398 104 N HA -0.095 4.849 4.740 0.340 0.000 0.188 104 N C -0.033 175.379 175.510 -0.164 0.000 1.122 104 N CA 0.582 53.516 53.050 -0.194 0.000 0.866 104 N CB -1.220 37.286 38.487 0.031 0.000 0.970 104 N HN -0.058 nan 8.380 nan 0.000 0.462 105 D N 1.801 122.123 120.400 -0.130 0.000 2.472 105 D HA 0.020 4.864 4.640 0.340 0.000 0.248 105 D C -1.360 174.860 176.300 -0.133 0.000 1.174 105 D CA -1.576 52.365 54.000 -0.097 0.000 0.883 105 D CB 1.259 42.017 40.800 -0.069 0.000 1.149 105 D HN 0.037 nan 8.370 nan 0.000 0.488 106 P HA -0.187 nan 4.420 nan 0.000 0.217 106 P C 1.454 178.705 177.300 -0.081 0.000 1.151 106 P CA 1.129 64.174 63.100 -0.093 0.000 0.849 106 P CB 0.136 31.802 31.700 -0.056 0.000 0.787 107 S N -1.101 114.566 115.700 -0.055 0.000 2.368 107 S HA -0.123 4.551 4.470 0.340 0.000 0.225 107 S C 1.909 176.488 174.600 -0.034 0.000 1.030 107 S CA 1.354 59.544 58.200 -0.017 0.000 0.999 107 S CB -1.070 62.127 63.200 -0.006 0.000 0.844 107 S HN -0.123 nan 8.310 nan 0.000 0.459 108 V N 2.212 122.071 119.914 -0.092 0.000 2.295 108 V HA -0.144 4.180 4.120 0.340 0.000 0.246 108 V C 2.852 178.812 176.094 -0.225 0.000 1.049 108 V CA 1.804 64.022 62.300 -0.137 0.000 1.024 108 V CB -0.734 30.983 31.823 -0.178 0.000 0.648 108 V HN 0.487 nan 8.190 nan 0.000 0.447 109 Q N -0.186 119.436 119.800 -0.298 0.000 2.135 109 Q HA -0.278 4.266 4.340 0.340 0.000 0.204 109 Q C 2.235 178.099 176.000 -0.227 0.000 0.981 109 Q CA 2.175 57.775 55.803 -0.338 0.000 0.856 109 Q CB -0.399 28.143 28.738 -0.328 0.000 0.902 109 Q HN 0.832 nan 8.270 nan 0.000 0.425 110 Q N 0.521 120.239 119.800 -0.138 0.000 2.046 110 Q HA -0.160 4.384 4.340 0.340 0.000 0.200 110 Q C 1.219 177.184 176.000 -0.057 0.000 0.975 110 Q CA 1.437 57.190 55.803 -0.085 0.000 0.836 110 Q CB 0.095 28.846 28.738 0.022 0.000 0.896 110 Q HN 0.200 nan 8.270 nan 0.000 0.428 111 D N 1.059 121.480 120.400 0.035 0.000 2.144 111 D HA -0.164 4.680 4.640 0.340 0.000 0.199 111 D C 1.985 178.275 176.300 -0.017 0.000 0.984 111 D CA 1.555 55.636 54.000 0.135 0.000 0.834 111 D CB -0.326 40.553 40.800 0.132 0.000 0.955 111 D HN 0.633 nan 8.370 nan 0.000 0.465 112 I N -1.191 119.297 120.570 -0.136 0.000 2.700 112 I HA -0.158 4.217 4.170 0.340 0.000 0.261 112 I C 1.704 177.662 176.117 -0.266 0.000 1.219 112 I CA 1.006 62.191 61.300 -0.193 0.000 1.463 112 I CB -0.203 37.705 38.000 -0.154 0.000 1.092 112 I HN -0.203 nan 8.210 nan 0.000 0.452 113 K N 1.106 121.262 120.400 -0.406 0.000 2.147 113 K HA -0.044 4.480 4.320 0.340 0.000 0.205 113 K C 1.482 177.723 176.600 -0.597 0.000 1.049 113 K CA 1.684 57.606 56.287 -0.610 0.000 0.936 113 K CB -0.227 31.680 32.500 -0.987 0.000 0.722 113 K HN 0.416 nan 8.250 nan 0.000 0.446 114 F N 0.455 120.336 119.950 -0.114 0.000 2.746 114 F HA 0.173 4.905 4.527 0.343 0.000 0.297 114 F C 0.501 176.229 175.800 -0.121 0.000 1.113 114 F CA -0.433 57.513 58.000 -0.089 0.000 1.367 114 F CB 0.209 39.168 39.000 -0.068 0.000 1.111 114 F HN -0.210 nan 8.300 nan 0.000 0.590 115 L N 3.055 124.188 121.223 -0.150 0.000 2.305 115 L HA 0.229 4.774 4.340 0.340 0.000 0.281 115 L C -1.186 175.409 176.870 -0.458 0.000 1.085 115 L CA -1.609 52.938 54.840 -0.488 0.000 0.813 115 L CB 0.788 42.206 42.059 -1.069 0.000 1.157 115 L HN -0.184 nan 8.230 nan 0.000 0.436 116 P HA -0.043 nan 4.420 nan 0.000 0.235 116 P C -0.013 177.279 177.300 -0.013 0.000 1.177 116 P CA 0.448 63.517 63.100 -0.051 0.000 0.785 116 P CB 0.026 31.821 31.700 0.158 0.000 0.885 117 F N -0.184 119.776 119.950 0.017 0.000 2.370 117 F HA 0.582 5.313 4.527 0.340 0.000 0.324 117 F C 0.644 176.458 175.800 0.024 0.000 1.116 117 F CA -1.985 56.029 58.000 0.022 0.000 1.123 117 F CB 0.286 39.283 39.000 -0.005 0.000 1.238 117 F HN -0.411 nan 8.300 nan 0.000 0.536 118 K N 1.377 121.933 120.400 0.260 0.000 2.298 118 K HA 0.517 5.042 4.320 0.340 0.000 0.280 118 K C -1.411 175.340 176.600 0.251 0.000 1.032 118 K CA -0.390 56.002 56.287 0.175 0.000 0.958 118 K CB 0.856 33.436 32.500 0.133 0.000 0.978 118 K HN 0.656 nan 8.250 nan 0.000 0.472 119 V N 5.410 125.456 119.914 0.220 0.000 2.531 119 V HA 0.397 4.722 4.120 0.340 0.000 0.301 119 V C -0.673 175.625 176.094 0.341 0.000 1.034 119 V CA -0.876 61.610 62.300 0.309 0.000 0.865 119 V CB 1.502 33.510 31.823 0.308 0.000 0.995 119 V HN 0.627 nan 8.190 nan 0.000 0.424 120 V N 1.219 121.257 119.914 0.206 0.000 2.914 120 V HA 0.666 4.990 4.120 0.340 0.000 0.314 120 V C -0.290 175.549 176.094 -0.425 0.000 1.084 120 V CA -0.914 61.287 62.300 -0.165 0.000 0.963 120 V CB 1.937 33.671 31.823 -0.149 0.000 1.025 120 V HN 0.913 nan 8.190 nan 0.000 0.432 121 E N 2.445 121.945 120.200 -1.167 0.000 2.299 121 E HA 0.357 4.912 4.350 0.340 0.000 0.272 121 E C -0.511 175.798 176.600 -0.484 0.000 1.043 121 E CA -0.190 55.612 56.400 -0.997 0.000 0.895 121 E CB 0.649 29.424 29.700 -1.542 0.000 1.011 121 E HN 0.760 nan 8.360 nan 0.000 0.432 122 K N 4.268 124.491 120.400 -0.294 0.000 2.615 122 K HA 0.151 4.675 4.320 0.340 0.000 0.249 122 K C -1.045 175.384 176.600 -0.285 0.000 0.977 122 K CA -0.581 55.451 56.287 -0.426 0.000 0.833 122 K CB 0.705 32.688 32.500 -0.862 0.000 1.208 122 K HN 0.492 nan 8.250 nan 0.000 0.443 123 K N 3.255 123.539 120.400 -0.194 0.000 3.096 123 K HA -0.232 4.292 4.320 0.340 0.000 0.266 123 K C -0.186 176.438 176.600 0.041 0.000 1.043 123 K CA 1.149 57.397 56.287 -0.065 0.000 0.758 123 K CB -2.142 30.335 32.500 -0.038 0.000 1.260 123 K HN 1.201 nan 8.250 nan 0.000 0.481 124 T N -4.895 109.678 114.554 0.032 0.000 7.679 124 T HA -0.291 4.263 4.350 0.340 0.000 0.300 124 T C 0.085 174.910 174.700 0.207 0.000 2.098 124 T CA 1.991 64.155 62.100 0.106 0.000 3.313 124 T CB -1.006 67.914 68.868 0.087 0.000 1.898 124 T HN 0.492 nan 8.240 nan 0.000 1.144 125 K N 2.171 122.723 120.400 0.254 0.000 2.221 125 K HA 0.621 5.145 4.320 0.340 0.000 0.243 125 K C -2.943 173.933 176.600 0.460 0.000 0.968 125 K CA -2.463 54.026 56.287 0.337 0.000 0.846 125 K CB 1.670 34.371 32.500 0.334 0.000 1.141 125 K HN 0.034 nan 8.250 nan 0.000 0.434 126 P HA 0.069 nan 4.420 nan 0.000 0.266 126 P C -1.278 176.243 177.300 0.368 0.000 1.586 126 P CA -0.117 63.282 63.100 0.499 0.000 1.088 126 P CB -0.017 31.887 31.700 0.340 0.000 1.584 127 Y N 2.749 123.141 120.300 0.154 0.000 2.304 127 Y HA 0.243 4.998 4.550 0.341 0.000 0.327 127 Y C 1.172 177.157 175.900 0.142 0.000 1.209 127 Y CA -0.198 57.968 58.100 0.109 0.000 1.299 127 Y CB 0.619 39.097 38.460 0.030 0.000 1.249 127 Y HN 0.225 nan 8.280 nan 0.000 0.519 128 I N 2.631 123.360 120.570 0.264 0.000 2.331 128 I HA 0.202 4.577 4.170 0.340 0.000 0.292 128 I C -0.191 176.068 176.117 0.236 0.000 0.998 128 I CA -0.302 61.146 61.300 0.248 0.000 1.267 128 I CB 1.081 39.151 38.000 0.117 0.000 1.386 128 I HN 0.458 nan 8.210 nan 0.000 0.476 129 Q N 6.690 126.608 119.800 0.198 0.000 2.322 129 Q HA 0.753 5.297 4.340 0.340 0.000 0.265 129 Q C -1.436 174.637 176.000 0.121 0.000 0.985 129 Q CA -0.684 55.188 55.803 0.114 0.000 0.849 129 Q CB 1.944 30.720 28.738 0.064 0.000 1.274 129 Q HN 0.619 nan 8.270 nan 0.000 0.449 130 V N 0.020 119.978 119.914 0.075 0.000 3.114 130 V HA 0.462 4.787 4.120 0.340 0.000 0.308 130 V C -0.859 175.209 176.094 -0.043 0.000 1.168 130 V CA -1.203 61.132 62.300 0.059 0.000 1.015 130 V CB 1.907 33.798 31.823 0.112 0.000 1.050 130 V HN 0.766 nan 8.190 nan 0.000 0.433 131 D N 1.187 121.573 120.400 -0.024 0.000 2.336 131 D HA 0.329 5.174 4.640 0.340 0.000 0.249 131 D C 0.440 176.655 176.300 -0.142 0.000 1.213 131 D CA -0.201 53.764 54.000 -0.059 0.000 0.870 131 D CB 1.290 42.093 40.800 0.005 0.000 1.076 131 D HN 0.456 nan 8.370 nan 0.000 0.483 132 I N 2.769 123.186 120.570 -0.255 0.000 3.684 132 I HA 0.290 4.664 4.170 0.340 0.000 0.304 132 I C 1.088 177.169 176.117 -0.060 0.000 1.278 132 I CA 0.413 61.464 61.300 -0.414 0.000 1.272 132 I CB -0.532 37.213 38.000 -0.425 0.000 1.029 132 I HN 0.653 nan 8.210 nan 0.000 0.458 133 G N -1.147 107.648 108.800 -0.008 0.000 2.521 133 G HA2 0.406 4.571 3.960 0.340 0.000 0.589 133 G HA3 0.406 4.571 3.960 0.340 0.000 0.589 133 G C 0.452 175.362 174.900 0.016 0.000 1.501 133 G CA -0.480 44.644 45.100 0.040 0.000 0.887 133 G HN 0.529 nan 8.290 nan 0.000 0.654 134 G N -0.260 108.555 108.800 0.025 0.000 2.258 134 G HA2 0.313 4.478 3.960 0.340 0.000 0.274 134 G HA3 0.313 4.478 3.960 0.340 0.000 0.274 134 G C 2.180 177.083 174.900 0.005 0.000 1.021 134 G CA 1.450 46.559 45.100 0.016 0.000 0.798 134 G HN 3.017 nan 8.290 nan 0.000 0.507 135 G N -2.174 106.628 108.800 0.003 0.000 2.162 135 G HA2 -0.273 3.892 3.960 0.340 0.000 0.260 135 G HA3 -0.273 3.892 3.960 0.340 0.000 0.260 135 G C 0.331 175.217 174.900 -0.023 0.000 0.976 135 G CA 0.839 45.936 45.100 -0.006 0.000 0.655 135 G HN 1.066 nan 8.290 nan 0.000 0.533 136 Q N 1.360 121.141 119.800 -0.032 0.000 2.296 136 Q HA 0.376 4.920 4.340 0.340 0.000 0.263 136 Q C 0.410 176.360 176.000 -0.084 0.000 1.026 136 Q CA 0.396 56.167 55.803 -0.052 0.000 0.912 136 Q CB 0.929 29.638 28.738 -0.048 0.000 1.198 136 Q HN 0.338 nan 8.270 nan 0.000 0.407 137 T N 2.980 117.481 114.554 -0.087 0.000 2.909 137 T HA 0.437 4.991 4.350 0.340 0.000 0.289 137 T C 0.141 174.743 174.700 -0.163 0.000 1.005 137 T CA -0.342 61.693 62.100 -0.108 0.000 1.084 137 T CB 1.031 69.850 68.868 -0.081 0.000 0.975 137 T HN 0.349 nan 8.240 nan 0.000 0.509 138 K N 1.384 121.651 120.400 -0.223 0.000 2.498 138 K HA 0.521 5.045 4.320 0.340 0.000 0.254 138 K C -0.720 175.621 176.600 -0.432 0.000 0.933 138 K CA -0.719 55.339 56.287 -0.383 0.000 0.806 138 K CB 1.580 33.767 32.500 -0.522 0.000 1.301 138 K HN 0.739 nan 8.250 nan 0.000 0.432 139 T N -0.400 113.886 114.554 -0.446 0.000 2.925 139 T HA 0.691 5.245 4.350 0.340 0.000 0.285 139 T C -0.654 173.776 174.700 -0.451 0.000 1.021 139 T CA -0.579 61.362 62.100 -0.265 0.000 1.042 139 T CB 0.554 69.407 68.868 -0.025 0.000 1.037 139 T HN 0.253 nan 8.240 nan 0.000 0.481 140 F N 0.553 120.593 119.950 0.150 0.000 2.557 140 F HA 0.647 5.378 4.527 0.341 0.000 0.316 140 F C 0.502 176.152 175.800 -0.251 0.000 1.141 140 F CA -1.172 56.831 58.000 0.005 0.000 0.922 140 F CB 1.635 40.625 39.000 -0.018 0.000 1.194 140 F HN 0.997 nan 8.300 nan 0.000 0.443 141 A N 4.348 126.889 122.820 -0.466 0.000 2.466 141 A HA 0.381 4.905 4.320 0.340 0.000 0.238 141 A C -1.732 175.690 177.584 -0.270 0.000 1.074 141 A CA -0.911 50.644 52.037 -0.804 0.000 0.774 141 A CB 0.001 18.573 19.000 -0.713 0.000 1.015 141 A HN 0.601 nan 8.150 nan 0.000 0.498 142 P HA -0.194 nan 4.420 nan 0.000 0.218 142 P C 1.265 178.517 177.300 -0.081 0.000 1.148 142 P CA 1.606 64.646 63.100 -0.100 0.000 0.822 142 P CB 0.075 31.740 31.700 -0.058 0.000 0.784 143 E N 0.747 120.896 120.200 -0.084 0.000 2.204 143 E HA -0.203 4.351 4.350 0.340 0.000 0.194 143 E C 1.431 178.007 176.600 -0.040 0.000 0.989 143 E CA 1.226 57.597 56.400 -0.049 0.000 0.824 143 E CB -0.862 28.815 29.700 -0.038 0.000 0.756 143 E HN 0.383 nan 8.360 nan 0.000 0.477 144 E N 0.551 120.729 120.200 -0.038 0.000 2.152 144 E HA -0.076 4.479 4.350 0.340 0.000 0.192 144 E C 2.167 178.732 176.600 -0.058 0.000 0.983 144 E CA 0.571 56.976 56.400 0.008 0.000 0.818 144 E CB 0.011 29.790 29.700 0.132 0.000 0.758 144 E HN 0.217 nan 8.360 nan 0.000 0.467 145 I N 1.215 121.724 120.570 -0.102 0.000 2.142 145 I HA -0.219 4.155 4.170 0.340 0.000 0.240 145 I C 2.281 178.323 176.117 -0.126 0.000 1.078 145 I CA 1.315 62.509 61.300 -0.177 0.000 1.343 145 I CB -1.161 36.721 38.000 -0.197 0.000 1.046 145 I HN -0.013 nan 8.210 nan 0.000 0.405 146 S N 1.017 116.670 115.700 -0.079 0.000 2.402 146 S HA -0.071 4.603 4.470 0.340 0.000 0.229 146 S C 2.222 176.795 174.600 -0.044 0.000 1.021 146 S CA 1.089 59.260 58.200 -0.049 0.000 0.974 146 S CB -0.294 62.896 63.200 -0.017 0.000 0.800 146 S HN 0.539 nan 8.310 nan 0.000 0.484 147 A N 1.725 124.520 122.820 -0.042 0.000 1.940 147 A HA -0.122 4.402 4.320 0.340 0.000 0.219 147 A C 2.112 179.670 177.584 -0.044 0.000 1.176 147 A CA 1.523 53.541 52.037 -0.032 0.000 0.631 147 A CB -0.635 18.354 19.000 -0.017 0.000 0.814 147 A HN 0.494 nan 8.150 nan 0.000 0.446 148 M N -0.850 118.706 119.600 -0.074 0.000 2.117 148 M HA -0.133 4.552 4.480 0.340 0.000 0.262 148 M C 2.100 178.355 176.300 -0.076 0.000 1.065 148 M CA 1.468 56.714 55.300 -0.091 0.000 1.114 148 M CB -0.526 31.978 32.600 -0.159 0.000 1.361 148 M HN 0.247 nan 8.290 nan 0.000 0.408 149 V N 0.913 120.784 119.914 -0.072 0.000 2.295 149 V HA -0.259 4.065 4.120 0.340 0.000 0.246 149 V C 2.320 178.396 176.094 -0.031 0.000 1.049 149 V CA 1.700 63.971 62.300 -0.048 0.000 1.024 149 V CB -0.739 31.060 31.823 -0.040 0.000 0.648 149 V HN 0.466 nan 8.190 nan 0.000 0.447 150 L N -0.304 120.903 121.223 -0.028 0.000 2.079 150 L HA -0.190 4.354 4.340 0.340 0.000 0.210 150 L C 2.627 179.486 176.870 -0.017 0.000 1.081 150 L CA 1.881 56.710 54.840 -0.019 0.000 0.752 150 L CB -0.997 41.052 42.059 -0.017 0.000 0.896 150 L HN 0.370 nan 8.230 nan 0.000 0.433 151 T N -0.745 113.796 114.554 -0.022 0.000 2.708 151 T HA -0.223 4.331 4.350 0.340 0.000 0.266 151 T C 1.930 176.621 174.700 -0.015 0.000 1.037 151 T CA 1.498 63.587 62.100 -0.018 0.000 1.146 151 T CB -0.103 68.752 68.868 -0.022 0.000 0.865 151 T HN 0.077 nan 8.240 nan 0.000 0.435 152 K N 1.125 121.511 120.400 -0.022 0.000 2.032 152 K HA -0.023 4.502 4.320 0.340 0.000 0.209 152 K C 2.136 178.732 176.600 -0.007 0.000 1.048 152 K CA 1.389 57.665 56.287 -0.018 0.000 0.927 152 K CB -0.437 32.048 32.500 -0.025 0.000 0.712 152 K HN 0.154 nan 8.250 nan 0.000 0.441 153 M N 0.802 120.398 119.600 -0.007 0.000 2.117 153 M HA -0.119 4.565 4.480 0.340 0.000 0.262 153 M C 2.120 178.421 176.300 0.002 0.000 1.065 153 M CA 1.719 57.017 55.300 -0.002 0.000 1.114 153 M CB -1.105 31.492 32.600 -0.004 0.000 1.361 153 M HN 0.202 nan 8.290 nan 0.000 0.408 154 K N 0.709 121.110 120.400 0.002 0.000 2.044 154 K HA -0.203 4.322 4.320 0.340 0.000 0.210 154 K C 1.858 178.468 176.600 0.016 0.000 1.049 154 K CA 1.876 58.168 56.287 0.009 0.000 0.927 154 K CB -0.042 32.461 32.500 0.005 0.000 0.713 154 K HN 0.380 nan 8.250 nan 0.000 0.443 155 E N -0.458 119.749 120.200 0.012 0.000 2.077 155 E HA -0.158 4.397 4.350 0.340 0.000 0.193 155 E C 2.000 178.615 176.600 0.026 0.000 0.989 155 E CA 1.762 58.172 56.400 0.016 0.000 0.800 155 E CB -0.067 29.637 29.700 0.007 0.000 0.746 155 E HN 0.375 nan 8.360 nan 0.000 0.452 156 T N 0.710 115.277 114.554 0.022 0.000 2.684 156 T HA -0.221 4.333 4.350 0.340 0.000 0.267 156 T C 1.944 176.677 174.700 0.055 0.000 1.036 156 T CA 1.457 63.575 62.100 0.030 0.000 1.148 156 T CB -0.255 68.620 68.868 0.012 0.000 0.863 156 T HN 0.276 nan 8.240 nan 0.000 0.436 157 A N 1.188 124.034 122.820 0.043 0.000 1.930 157 A HA -0.084 4.440 4.320 0.340 0.000 0.217 157 A C 2.177 179.832 177.584 0.117 0.000 1.175 157 A CA 1.520 53.599 52.037 0.070 0.000 0.627 157 A CB -0.458 18.564 19.000 0.037 0.000 0.815 157 A HN 0.574 nan 8.150 nan 0.000 0.443 158 E N -0.195 120.050 120.200 0.075 0.000 2.072 158 E HA -0.073 4.481 4.350 0.340 0.000 0.191 158 E C 2.305 178.941 176.600 0.060 0.000 0.985 158 E CA 0.855 57.293 56.400 0.063 0.000 0.801 158 E CB -0.271 29.453 29.700 0.040 0.000 0.750 158 E HN 0.612 nan 8.360 nan 0.000 0.452 159 A N 0.777 123.636 122.820 0.064 0.000 1.902 159 A HA -0.228 4.297 4.320 0.340 0.000 0.217 159 A C 2.031 179.654 177.584 0.066 0.000 1.181 159 A CA 1.424 53.492 52.037 0.052 0.000 0.623 159 A CB -0.752 18.278 19.000 0.051 0.000 0.818 159 A HN 0.422 nan 8.150 nan 0.000 0.443 160 Y N 0.262 120.557 120.300 -0.008 0.000 2.163 160 Y HA -0.106 4.649 4.550 0.342 0.000 0.288 160 Y C 1.926 177.818 175.900 -0.013 0.000 1.136 160 Y CA 1.941 60.033 58.100 -0.013 0.000 1.147 160 Y CB -0.199 38.252 38.460 -0.015 0.000 0.987 160 Y HN 0.195 nan 8.280 nan 0.000 0.509 161 L N -0.666 120.599 121.223 0.070 0.000 2.240 161 L HA 0.071 4.615 4.340 0.340 0.000 0.211 161 L C 1.797 178.629 176.870 -0.063 0.000 1.106 161 L CA 0.934 55.773 54.840 -0.001 0.000 0.793 161 L CB -0.745 41.376 42.059 0.103 0.000 0.927 161 L HN 0.534 nan 8.230 nan 0.000 0.446 162 G N 1.248 110.024 108.800 -0.040 0.000 2.147 162 G HA2 -0.283 3.881 3.960 0.340 0.000 0.244 162 G HA3 -0.283 3.881 3.960 0.340 0.000 0.244 162 G C 0.083 174.975 174.900 -0.013 0.000 1.005 162 G CA 0.723 45.801 45.100 -0.036 0.000 0.713 162 G HN 0.534 nan 8.290 nan 0.000 0.515 163 K N -1.986 118.417 120.400 0.005 0.000 2.578 163 K HA 0.724 5.248 4.320 0.340 0.000 0.287 163 K C -0.563 176.052 176.600 0.025 0.000 1.010 163 K CA -1.450 54.844 56.287 0.013 0.000 0.889 163 K CB 1.070 33.578 32.500 0.012 0.000 1.514 163 K HN -0.065 nan 8.250 nan 0.000 0.424 164 K N 0.811 121.227 120.400 0.025 0.000 2.258 164 K HA 0.327 4.851 4.320 0.340 0.000 0.264 164 K C -0.379 176.247 176.600 0.043 0.000 1.007 164 K CA -0.577 55.728 56.287 0.032 0.000 0.941 164 K CB 1.191 33.708 32.500 0.029 0.000 0.966 164 K HN 0.433 nan 8.250 nan 0.000 0.480 165 V N 1.406 121.348 119.914 0.047 0.000 2.628 165 V HA 0.276 4.600 4.120 0.340 0.000 0.306 165 V C 0.942 177.076 176.094 0.067 0.000 1.045 165 V CA -0.352 61.985 62.300 0.062 0.000 0.905 165 V CB 1.854 33.710 31.823 0.055 0.000 0.997 165 V HN 1.030 nan 8.190 nan 0.000 0.436 166 T N -0.425 114.200 114.554 0.118 0.000 2.969 166 T HA 0.320 4.874 4.350 0.340 0.000 0.258 166 T C 0.213 174.909 174.700 -0.007 0.000 0.962 166 T CA 0.149 62.310 62.100 0.101 0.000 0.903 166 T CB 0.097 69.079 68.868 0.190 0.000 1.177 166 T HN 0.599 nan 8.240 nan 0.000 0.511 167 H N 0.737 119.812 119.070 0.008 0.000 2.768 167 H HA 0.870 5.630 4.556 0.340 0.000 0.371 167 H C -0.689 174.641 175.328 0.002 0.000 1.151 167 H CA -0.252 55.799 56.048 0.005 0.000 1.165 167 H CB 2.064 31.829 29.762 0.004 0.000 1.722 167 H HN 0.489 nan 8.280 nan 0.000 0.543 168 A N 1.582 124.457 122.820 0.092 0.000 2.549 168 A HA 0.614 5.138 4.320 0.340 0.000 0.297 168 A C -1.420 176.184 177.584 0.034 0.000 1.061 168 A CA -0.643 51.422 52.037 0.047 0.000 0.690 168 A CB 1.240 20.248 19.000 0.014 0.000 1.287 168 A HN 0.431 nan 8.150 nan 0.000 0.402 169 V N 1.591 121.516 119.914 0.018 0.000 2.394 169 V HA 0.576 4.901 4.120 0.340 0.000 0.282 169 V C -0.359 175.728 176.094 -0.011 0.000 1.031 169 V CA -0.347 61.954 62.300 0.002 0.000 0.881 169 V CB 1.218 33.038 31.823 -0.005 0.000 0.982 169 V HN 0.683 nan 8.190 nan 0.000 0.451 170 V N 3.703 123.606 119.914 -0.018 0.000 2.709 170 V HA 0.596 4.920 4.120 0.340 0.000 0.308 170 V C 0.144 176.207 176.094 -0.051 0.000 1.062 170 V CA -0.605 61.677 62.300 -0.030 0.000 0.901 170 V CB 2.511 34.322 31.823 -0.020 0.000 1.003 170 V HN 0.973 nan 8.190 nan 0.000 0.425 171 T N 1.245 115.754 114.554 -0.076 0.000 2.929 171 T HA 0.860 5.415 4.350 0.340 0.000 0.284 171 T C -0.375 174.210 174.700 -0.192 0.000 1.014 171 T CA -0.644 61.384 62.100 -0.120 0.000 1.051 171 T CB 1.793 70.589 68.868 -0.120 0.000 1.028 171 T HN 1.035 nan 8.240 nan 0.000 0.485 172 V N -2.041 117.704 119.914 -0.280 0.000 3.078 172 V HA 0.784 5.108 4.120 0.340 0.000 0.311 172 V C -3.208 172.497 176.094 -0.648 0.000 1.138 172 V CA -3.363 58.603 62.300 -0.557 0.000 1.007 172 V CB 1.468 33.014 31.823 -0.461 0.000 1.045 172 V HN 0.680 nan 8.190 nan 0.000 0.432 173 P HA 0.263 nan 4.420 nan 0.000 0.269 173 P C 0.708 177.589 177.300 -0.699 0.000 1.215 173 P CA 0.574 63.144 63.100 -0.884 0.000 0.780 173 P CB 0.895 31.753 31.700 -1.403 0.000 0.898 174 A N 2.812 125.368 122.820 -0.441 0.000 2.019 174 A HA -0.215 4.309 4.320 0.340 0.000 0.219 174 A C 1.638 179.164 177.584 -0.097 0.000 1.164 174 A CA 1.661 53.577 52.037 -0.202 0.000 0.644 174 A CB -1.722 17.223 19.000 -0.092 0.000 0.805 174 A HN 0.749 nan 8.150 nan 0.000 0.449 175 Y N -3.474 116.848 120.300 0.036 0.000 2.583 175 Y HA 0.359 5.111 4.550 0.337 0.000 0.293 175 Y C 0.338 176.357 175.900 0.200 0.000 1.157 175 Y CA -1.531 56.622 58.100 0.090 0.000 1.315 175 Y CB -0.911 37.587 38.460 0.064 0.000 1.021 175 Y HN 0.074 nan 8.280 nan 0.000 0.536 176 F N 4.185 124.019 119.950 -0.192 0.000 2.629 176 F HA 0.023 4.755 4.527 0.342 0.000 0.377 176 F C 0.819 176.619 175.800 -0.001 0.000 1.101 176 F CA -0.731 57.231 58.000 -0.064 0.000 1.301 176 F CB -0.054 38.864 39.000 -0.135 0.000 1.062 176 F HN 0.335 nan 8.300 nan 0.000 0.583 177 N N 1.255 120.007 118.700 0.088 0.000 2.538 177 N HA 0.140 5.084 4.740 0.340 0.000 0.292 177 N C 0.520 176.044 175.510 0.022 0.000 1.262 177 N CA -0.469 52.608 53.050 0.044 0.000 0.976 177 N CB 0.180 38.674 38.487 0.011 0.000 1.161 177 N HN 0.349 nan 8.380 nan 0.000 0.598 178 D N -0.261 120.149 120.400 0.017 0.000 2.126 178 D HA -0.183 4.662 4.640 0.340 0.000 0.190 178 D C 1.706 178.003 176.300 -0.004 0.000 1.001 178 D CA 2.518 56.526 54.000 0.013 0.000 0.841 178 D CB -0.769 40.038 40.800 0.011 0.000 0.949 178 D HN 0.705 nan 8.370 nan 0.000 0.446 179 A N 0.493 123.297 122.820 -0.027 0.000 1.898 179 A HA -0.214 4.310 4.320 0.340 0.000 0.216 179 A C 2.138 179.675 177.584 -0.079 0.000 1.181 179 A CA 1.519 53.531 52.037 -0.042 0.000 0.620 179 A CB -0.594 18.380 19.000 -0.043 0.000 0.819 179 A HN 0.252 nan 8.150 nan 0.000 0.442 180 Q N -0.721 118.983 119.800 -0.160 0.000 2.119 180 Q HA -0.133 4.411 4.340 0.340 0.000 0.201 180 Q C 2.332 178.311 176.000 -0.035 0.000 0.972 180 Q CA 1.428 57.049 55.803 -0.303 0.000 0.847 180 Q CB -0.146 28.035 28.738 -0.928 0.000 0.903 180 Q HN 0.619 nan 8.270 nan 0.000 0.433 181 R N 0.147 120.684 120.500 0.061 0.000 2.075 181 R HA -0.168 4.377 4.340 0.340 0.000 0.232 181 R C 2.308 178.643 176.300 0.059 0.000 1.126 181 R CA 1.342 57.512 56.100 0.117 0.000 0.963 181 R CB -0.132 30.224 30.300 0.093 0.000 0.858 181 R HN 0.124 nan 8.270 nan 0.000 0.435 182 Q N 0.758 120.574 119.800 0.027 0.000 2.084 182 Q HA -0.070 4.474 4.340 0.340 0.000 0.202 182 Q C 1.910 177.918 176.000 0.013 0.000 0.978 182 Q CA 2.059 57.871 55.803 0.016 0.000 0.844 182 Q CB -0.267 28.476 28.738 0.009 0.000 0.898 182 Q HN 0.335 nan 8.270 nan 0.000 0.426 183 A N -0.856 121.967 122.820 0.004 0.000 1.933 183 A HA -0.160 4.365 4.320 0.340 0.000 0.218 183 A C 2.258 179.854 177.584 0.019 0.000 1.175 183 A CA 1.909 53.946 52.037 -0.001 0.000 0.628 183 A CB -0.944 18.041 19.000 -0.025 0.000 0.814 183 A HN 0.490 nan 8.150 nan 0.000 0.444 184 T N 0.159 114.743 114.554 0.052 0.000 2.746 184 T HA -0.134 4.420 4.350 0.340 0.000 0.267 184 T C 1.896 176.614 174.700 0.030 0.000 1.039 184 T CA 1.680 63.819 62.100 0.065 0.000 1.142 184 T CB -0.191 68.749 68.868 0.119 0.000 0.866 184 T HN 0.555 nan 8.240 nan 0.000 0.444 185 K N 0.888 121.303 120.400 0.024 0.000 2.057 185 K HA -0.118 4.406 4.320 0.340 0.000 0.207 185 K C 2.074 178.674 176.600 0.001 0.000 1.049 185 K CA 1.450 57.742 56.287 0.008 0.000 0.931 185 K CB -0.200 32.306 32.500 0.009 0.000 0.714 185 K HN 0.261 nan 8.250 nan 0.000 0.440 186 D N 0.833 121.235 120.400 0.004 0.000 2.144 186 D HA -0.135 4.709 4.640 0.340 0.000 0.199 186 D C 1.847 178.146 176.300 -0.002 0.000 0.984 186 D CA 1.259 55.259 54.000 0.000 0.000 0.834 186 D CB -0.222 40.579 40.800 0.002 0.000 0.955 186 D HN 0.202 nan 8.370 nan 0.000 0.465 187 A N 0.866 123.685 122.820 -0.001 0.000 1.908 187 A HA -0.064 4.460 4.320 0.340 0.000 0.218 187 A C 2.407 179.986 177.584 -0.009 0.000 1.181 187 A CA 2.190 54.224 52.037 -0.005 0.000 0.627 187 A CB -1.163 17.835 19.000 -0.002 0.000 0.818 187 A HN 0.308 nan 8.150 nan 0.000 0.445 188 G N -1.141 107.653 108.800 -0.010 0.000 2.446 188 G HA2 -0.200 3.964 3.960 0.340 0.000 0.217 188 G HA3 -0.200 3.964 3.960 0.340 0.000 0.217 188 G C 1.592 176.477 174.900 -0.025 0.000 1.168 188 G CA 1.703 46.791 45.100 -0.019 0.000 0.771 188 G HN 0.430 nan 8.290 nan 0.000 0.551 189 T N 1.321 115.862 114.554 -0.022 0.000 2.746 189 T HA -0.062 4.492 4.350 0.340 0.000 0.267 189 T C 2.411 177.103 174.700 -0.013 0.000 1.039 189 T CA 1.095 63.181 62.100 -0.024 0.000 1.142 189 T CB -0.184 68.674 68.868 -0.016 0.000 0.866 189 T HN 0.270 nan 8.240 nan 0.000 0.444 190 I N 1.375 121.942 120.570 -0.005 0.000 2.286 190 I HA -0.147 4.227 4.170 0.340 0.000 0.248 190 I C 2.549 178.667 176.117 0.002 0.000 1.115 190 I CA 1.083 62.386 61.300 0.005 0.000 1.392 190 I CB -0.334 37.674 38.000 0.012 0.000 1.065 190 I HN 0.153 nan 8.210 nan 0.000 0.418 191 A N 0.471 123.287 122.820 -0.007 0.000 2.259 191 A HA 0.315 4.839 4.320 0.340 0.000 0.208 191 A C 1.810 179.387 177.584 -0.012 0.000 1.201 191 A CA 0.655 52.686 52.037 -0.009 0.000 0.824 191 A CB -0.918 18.074 19.000 -0.014 0.000 0.838 191 A HN 0.591 nan 8.150 nan 0.000 0.485 192 G N -1.132 107.659 108.800 -0.016 0.000 2.179 192 G HA2 -0.228 3.936 3.960 0.340 0.000 0.257 192 G HA3 -0.228 3.936 3.960 0.340 0.000 0.257 192 G C -0.060 174.814 174.900 -0.043 0.000 1.010 192 G CA 0.549 45.635 45.100 -0.024 0.000 0.736 192 G HN 0.498 nan 8.290 nan 0.000 0.513 193 L N -0.044 121.147 121.223 -0.052 0.000 2.313 193 L HA 0.381 4.925 4.340 0.340 0.000 0.283 193 L C 0.496 177.292 176.870 -0.124 0.000 1.013 193 L CA -0.769 54.025 54.840 -0.078 0.000 0.816 193 L CB 1.804 43.837 42.059 -0.043 0.000 1.236 193 L HN 0.245 nan 8.230 nan 0.000 0.419 194 N N 2.216 120.768 118.700 -0.247 0.000 2.439 194 N HA 0.192 5.136 4.740 0.340 0.000 0.243 194 N C -0.769 174.645 175.510 -0.160 0.000 1.088 194 N CA -0.530 52.347 53.050 -0.287 0.000 0.940 194 N CB 0.820 38.913 38.487 -0.657 0.000 1.180 194 N HN 0.304 nan 8.380 nan 0.000 0.505 195 V N 6.162 126.033 119.914 -0.072 0.000 2.381 195 V HA -0.003 4.321 4.120 0.340 0.000 0.257 195 V C 1.340 177.435 176.094 0.001 0.000 1.057 195 V CA 0.226 62.513 62.300 -0.023 0.000 1.013 195 V CB 0.347 32.162 31.823 -0.014 0.000 1.069 195 V HN 0.865 nan 8.190 nan 0.000 0.484 196 M N 3.416 123.036 119.600 0.033 0.000 2.349 196 M HA 0.140 4.824 4.480 0.340 0.000 0.266 196 M C 0.850 177.171 176.300 0.033 0.000 1.076 196 M CA 1.380 56.716 55.300 0.059 0.000 1.126 196 M CB 0.140 32.802 32.600 0.103 0.000 1.392 196 M HN 0.451 nan 8.290 nan 0.000 0.440 197 R N 0.392 120.905 120.500 0.021 0.000 2.535 197 R HA 0.463 5.007 4.340 0.340 0.000 0.274 197 R C -1.459 174.841 176.300 -0.000 0.000 1.090 197 R CA -0.391 55.715 56.100 0.010 0.000 0.930 197 R CB 2.420 32.724 30.300 0.007 0.000 1.223 197 R HN 0.032 nan 8.270 nan 0.000 0.441 198 I N 5.422 125.990 120.570 -0.003 0.000 2.312 198 I HA 0.355 4.730 4.170 0.340 0.000 0.290 198 I C -0.001 176.099 176.117 -0.029 0.000 1.008 198 I CA -0.360 60.931 61.300 -0.014 0.000 1.226 198 I CB 1.160 39.161 38.000 0.002 0.000 1.371 198 I HN 0.526 nan 8.210 nan 0.000 0.468 199 I N 6.163 126.702 120.570 -0.053 0.000 2.562 199 I HA 0.295 4.669 4.170 0.340 0.000 0.301 199 I C 0.280 176.329 176.117 -0.114 0.000 1.003 199 I CA -0.853 60.403 61.300 -0.073 0.000 1.127 199 I CB 1.564 39.520 38.000 -0.074 0.000 1.304 199 I HN 0.428 nan 8.210 nan 0.000 0.446 200 N N 4.020 122.641 118.700 -0.131 0.000 2.513 200 N HA 0.054 4.998 4.740 0.340 0.000 0.268 200 N C 0.694 176.092 175.510 -0.187 0.000 1.180 200 N CA 0.035 52.982 53.050 -0.172 0.000 0.948 200 N CB 1.101 39.495 38.487 -0.154 0.000 1.083 200 N HN 0.606 nan 8.380 nan 0.000 0.455 201 E N 2.415 122.490 120.200 -0.208 0.000 2.049 201 E HA -0.188 4.366 4.350 0.340 0.000 0.198 201 E C -0.759 175.754 176.600 -0.145 0.000 1.007 201 E CA 1.327 57.624 56.400 -0.172 0.000 0.809 201 E CB -0.622 28.963 29.700 -0.193 0.000 0.749 201 E HN 0.585 nan 8.360 nan 0.000 0.450 202 P HA -0.134 nan 4.420 nan 0.000 0.218 202 P C 1.205 178.397 177.300 -0.180 0.000 1.149 202 P CA 1.453 64.483 63.100 -0.117 0.000 0.817 202 P CB -0.043 31.600 31.700 -0.094 0.000 0.785 203 T N 0.311 114.696 114.554 -0.282 0.000 2.746 203 T HA -0.068 4.486 4.350 0.340 0.000 0.267 203 T C 2.111 176.555 174.700 -0.427 0.000 1.039 203 T CA 1.698 63.469 62.100 -0.549 0.000 1.142 203 T CB -0.831 67.688 68.868 -0.583 0.000 0.866 203 T HN 0.088 nan 8.240 nan 0.000 0.444 204 A N 1.567 124.245 122.820 -0.237 0.000 1.908 204 A HA 0.102 4.627 4.320 0.340 0.000 0.218 204 A C 2.658 180.196 177.584 -0.077 0.000 1.181 204 A CA 1.926 53.885 52.037 -0.130 0.000 0.627 204 A CB -1.166 17.783 19.000 -0.085 0.000 0.818 204 A HN 0.509 nan 8.150 nan 0.000 0.445 205 A N -0.101 122.681 122.820 -0.063 0.000 1.883 205 A HA 0.119 4.643 4.320 0.340 0.000 0.217 205 A C 2.537 180.166 177.584 0.075 0.000 1.186 205 A CA 2.279 54.322 52.037 0.010 0.000 0.624 205 A CB -1.128 17.898 19.000 0.044 0.000 0.822 205 A HN 1.137 nan 8.150 nan 0.000 0.444 206 A N -0.085 122.745 122.820 0.017 0.000 1.908 206 A HA -0.147 4.378 4.320 0.340 0.000 0.218 206 A C 2.130 179.811 177.584 0.161 0.000 1.181 206 A CA 1.677 53.776 52.037 0.104 0.000 0.627 206 A CB -0.665 18.363 19.000 0.047 0.000 0.818 206 A HN 0.518 nan 8.150 nan 0.000 0.445 207 I N -0.277 120.329 120.570 0.060 0.000 2.226 207 I HA -0.297 4.078 4.170 0.340 0.000 0.245 207 I C 2.970 179.147 176.117 0.099 0.000 1.100 207 I CA 1.027 62.398 61.300 0.119 0.000 1.374 207 I CB -0.352 37.681 38.000 0.056 0.000 1.057 207 I HN 0.364 nan 8.210 nan 0.000 0.413 208 A N 0.068 122.907 122.820 0.031 0.000 1.948 208 A HA -0.248 4.276 4.320 0.340 0.000 0.220 208 A C 1.851 179.252 177.584 -0.305 0.000 1.177 208 A CA 1.718 53.685 52.037 -0.118 0.000 0.636 208 A CB -0.945 17.854 19.000 -0.336 0.000 0.815 208 A HN 0.501 nan 8.150 nan 0.000 0.449 209 Y N -0.420 119.847 120.300 -0.055 0.000 2.470 209 Y HA 0.353 5.118 4.550 0.358 0.000 0.284 209 Y C 1.733 177.640 175.900 0.011 0.000 1.188 209 Y CA -0.031 58.039 58.100 -0.049 0.000 1.269 209 Y CB -0.376 38.056 38.460 -0.045 0.000 1.094 209 Y HN 0.447 nan 8.280 nan 0.000 0.518 210 G N 0.394 109.286 108.800 0.154 0.000 2.198 210 G HA2 -0.311 3.853 3.960 0.340 0.000 0.260 210 G HA3 -0.311 3.853 3.960 0.340 0.000 0.260 210 G C 0.896 175.876 174.900 0.132 0.000 1.025 210 G CA 0.641 45.821 45.100 0.132 0.000 0.769 210 G HN 0.504 nan 8.290 nan 0.000 0.507 211 L N 0.322 121.653 121.223 0.180 0.000 2.395 211 L HA 0.077 4.621 4.340 0.340 0.000 0.218 211 L C 2.488 179.417 176.870 0.098 0.000 1.130 211 L CA 1.109 56.039 54.840 0.150 0.000 0.826 211 L CB -0.242 41.934 42.059 0.195 0.000 0.941 211 L HN 0.437 nan 8.230 nan 0.000 0.451 212 D N 0.092 120.580 120.400 0.147 0.000 2.269 212 D HA -0.182 4.662 4.640 0.340 0.000 0.208 212 D C 1.655 177.914 176.300 -0.068 0.000 0.963 212 D CA 0.831 54.803 54.000 -0.047 0.000 0.864 212 D CB -0.100 40.783 40.800 0.140 0.000 0.936 212 D HN 0.212 nan 8.370 nan 0.000 0.505 213 K N -0.147 120.254 120.400 0.002 0.000 2.366 213 K HA 0.042 4.567 4.320 0.340 0.000 0.198 213 K C 0.775 177.362 176.600 -0.022 0.000 1.044 213 K CA -0.056 56.227 56.287 -0.005 0.000 0.973 213 K CB 0.281 32.794 32.500 0.023 0.000 0.767 213 K HN 0.032 nan 8.250 nan 0.000 0.475 214 R N 1.655 122.137 120.500 -0.030 0.000 2.811 214 R HA 0.006 4.550 4.340 0.340 0.000 0.265 214 R C 0.014 176.286 176.300 -0.047 0.000 1.026 214 R CA 0.347 56.428 56.100 -0.032 0.000 1.142 214 R CB 0.211 30.491 30.300 -0.033 0.000 1.027 214 R HN 0.161 nan 8.270 nan 0.000 0.465 215 E N -0.355 119.824 120.200 -0.035 0.000 2.166 215 E HA 0.428 4.982 4.350 0.340 0.000 0.275 215 E C -0.028 176.551 176.600 -0.035 0.000 0.941 215 E CA 0.182 56.562 56.400 -0.035 0.000 0.784 215 E CB 1.239 30.925 29.700 -0.023 0.000 1.115 215 E HN 0.719 nan 8.360 nan 0.000 0.399 216 G N 3.216 111.993 108.800 -0.039 0.000 2.615 216 G HA2 -0.222 3.942 3.960 0.340 0.000 0.218 216 G HA3 -0.222 3.942 3.960 0.340 0.000 0.218 216 G C -0.857 174.016 174.900 -0.045 0.000 1.339 216 G CA -0.457 44.622 45.100 -0.035 0.000 0.884 216 G HN 0.591 nan 8.290 nan 0.000 0.559 217 E N 0.739 120.917 120.200 -0.035 0.000 2.216 217 E HA 0.583 5.137 4.350 0.340 0.000 0.279 217 E C -0.230 176.352 176.600 -0.030 0.000 0.997 217 E CA -0.616 55.762 56.400 -0.036 0.000 0.817 217 E CB 1.326 31.012 29.700 -0.023 0.000 1.096 217 E HN 0.353 nan 8.360 nan 0.000 0.393 218 K N 2.241 122.621 120.400 -0.033 0.000 2.469 218 K HA 0.416 4.940 4.320 0.340 0.000 0.254 218 K C -0.962 175.635 176.600 -0.004 0.000 0.939 218 K CA -0.963 55.312 56.287 -0.021 0.000 0.812 218 K CB 1.731 34.216 32.500 -0.026 0.000 1.301 218 K HN 0.395 nan 8.250 nan 0.000 0.433 219 N N 2.175 120.876 118.700 0.002 0.000 2.419 219 N HA 0.442 5.386 4.740 0.340 0.000 0.277 219 N C -0.477 175.037 175.510 0.006 0.000 1.006 219 N CA -0.364 52.696 53.050 0.016 0.000 0.923 219 N CB 1.281 39.781 38.487 0.022 0.000 1.140 219 N HN 0.409 nan 8.380 nan 0.000 0.488 220 I N 2.071 122.659 120.570 0.030 0.000 2.389 220 I HA 0.284 4.658 4.170 0.340 0.000 0.288 220 I C -0.396 175.733 176.117 0.020 0.000 0.999 220 I CA -0.826 60.486 61.300 0.020 0.000 1.129 220 I CB 1.930 39.976 38.000 0.076 0.000 1.288 220 I HN 0.196 nan 8.210 nan 0.000 0.444 221 L N 8.075 129.284 121.223 -0.024 0.000 2.264 221 L HA 0.530 5.074 4.340 0.340 0.000 0.289 221 L C -0.715 176.181 176.870 0.043 0.000 1.044 221 L CA -0.307 54.548 54.840 0.025 0.000 0.807 221 L CB 1.221 43.293 42.059 0.022 0.000 1.192 221 L HN 0.332 nan 8.230 nan 0.000 0.425 222 V N 6.115 126.074 119.914 0.073 0.000 2.347 222 V HA 0.301 4.625 4.120 0.340 0.000 0.280 222 V C -0.506 175.679 176.094 0.152 0.000 1.021 222 V CA -0.369 61.983 62.300 0.087 0.000 0.847 222 V CB 1.038 32.882 31.823 0.035 0.000 0.990 222 V HN 0.603 nan 8.190 nan 0.000 0.444 223 F N 4.618 124.600 119.950 0.052 0.000 2.361 223 F HA 0.563 5.374 4.527 0.473 0.000 0.364 223 F C -0.171 175.717 175.800 0.147 0.000 1.117 223 F CA -0.315 57.761 58.000 0.126 0.000 1.071 223 F CB 0.968 40.073 39.000 0.174 0.000 1.188 223 F HN 0.499 nan 8.300 nan 0.000 0.464 224 D N 7.330 127.756 120.400 0.043 0.000 2.446 224 D HA 0.227 5.071 4.640 0.340 0.000 0.251 224 D C -1.804 174.580 176.300 0.140 0.000 1.137 224 D CA -0.307 53.750 54.000 0.095 0.000 0.890 224 D CB 1.285 42.095 40.800 0.016 0.000 1.071 224 D HN 0.535 nan 8.370 nan 0.000 0.528 225 L N 4.111 125.460 121.223 0.210 0.000 2.316 225 L HA 0.769 5.313 4.340 0.340 0.000 0.280 225 L C 0.324 177.289 176.870 0.159 0.000 1.006 225 L CA -0.183 54.783 54.840 0.211 0.000 0.836 225 L CB 1.445 43.613 42.059 0.182 0.000 1.221 225 L HN 0.381 nan 8.230 nan 0.000 0.418 226 G N 2.312 111.183 108.800 0.119 0.000 3.019 226 G HA2 0.448 4.612 3.960 0.340 0.000 0.152 226 G HA3 0.448 4.612 3.960 0.340 0.000 0.152 226 G C 0.539 175.488 174.900 0.082 0.000 1.320 226 G CA 0.029 45.190 45.100 0.102 0.000 1.013 226 G HN 0.692 nan 8.290 nan 0.000 0.593 227 G N -0.951 107.915 108.800 0.110 0.000 2.441 227 G HA2 0.317 4.481 3.960 0.340 0.000 0.212 227 G HA3 0.317 4.481 3.960 0.340 0.000 0.212 227 G C 1.324 176.253 174.900 0.048 0.000 1.164 227 G CA 1.436 46.605 45.100 0.115 0.000 0.811 227 G HN 0.982 nan 8.290 nan 0.000 0.535 228 G N -0.729 108.110 108.800 0.064 0.000 2.781 228 G HA2 0.377 4.542 3.960 0.340 0.000 0.208 228 G HA3 0.377 4.542 3.960 0.340 0.000 0.208 228 G C 0.555 175.462 174.900 0.011 0.000 1.099 228 G CA 1.116 46.242 45.100 0.042 0.000 0.776 228 G HN 0.767 nan 8.290 nan 0.000 0.532 229 T N -2.559 112.014 114.554 0.031 0.000 2.896 229 T HA 0.644 5.198 4.350 0.340 0.000 0.297 229 T C -1.775 172.996 174.700 0.118 0.000 1.108 229 T CA -0.912 61.213 62.100 0.041 0.000 1.004 229 T CB 2.600 71.492 68.868 0.039 0.000 1.159 229 T HN 0.064 nan 8.240 nan 0.000 0.499 230 F N 1.974 121.875 119.950 -0.083 0.000 2.460 230 F HA 0.604 5.325 4.527 0.323 0.000 0.341 230 F C -1.456 174.274 175.800 -0.117 0.000 1.130 230 F CA -1.575 56.348 58.000 -0.129 0.000 0.962 230 F CB 1.162 40.074 39.000 -0.148 0.000 1.171 230 F HN 0.602 nan 8.300 nan 0.000 0.436 231 D N 5.737 125.896 120.400 -0.402 0.000 2.502 231 D HA 0.469 5.313 4.640 0.340 0.000 0.249 231 D C -0.950 175.002 176.300 -0.580 0.000 1.092 231 D CA -0.115 53.636 54.000 -0.415 0.000 0.839 231 D CB 2.814 43.560 40.800 -0.089 0.000 1.264 231 D HN 0.231 nan 8.370 nan 0.000 0.511 232 V N 1.426 120.998 119.914 -0.570 0.000 2.555 232 V HA 0.570 4.894 4.120 0.340 0.000 0.302 232 V C -0.013 175.995 176.094 -0.144 0.000 1.038 232 V CA -0.506 61.582 62.300 -0.354 0.000 0.887 232 V CB 1.913 33.526 31.823 -0.351 0.000 0.991 232 V HN 0.481 nan 8.190 nan 0.000 0.434 233 S N 4.918 120.586 115.700 -0.053 0.000 2.571 233 S HA 0.561 5.236 4.470 0.340 0.000 0.284 233 S C -1.086 173.531 174.600 0.029 0.000 1.128 233 S CA -0.484 57.710 58.200 -0.010 0.000 0.970 233 S CB 1.795 64.984 63.200 -0.018 0.000 1.039 233 S HN 0.584 nan 8.310 nan 0.000 0.485 234 L N 4.948 126.197 121.223 0.042 0.000 2.257 234 L HA 0.589 5.133 4.340 0.340 0.000 0.290 234 L C -1.337 175.570 176.870 0.062 0.000 1.044 234 L CA -0.375 54.501 54.840 0.060 0.000 0.810 234 L CB 0.191 42.291 42.059 0.069 0.000 1.193 234 L HN 0.663 nan 8.230 nan 0.000 0.425 235 L N 4.040 125.309 121.223 0.076 0.000 2.342 235 L HA 0.567 5.111 4.340 0.340 0.000 0.271 235 L C 0.090 177.029 176.870 0.114 0.000 1.008 235 L CA -0.636 54.272 54.840 0.113 0.000 0.818 235 L CB 2.200 44.356 42.059 0.162 0.000 1.296 235 L HN 0.483 nan 8.230 nan 0.000 0.427 236 T N 2.284 116.906 114.554 0.114 0.000 2.855 236 T HA 0.585 5.139 4.350 0.340 0.000 0.281 236 T C -0.752 173.974 174.700 0.042 0.000 1.007 236 T CA -0.291 61.848 62.100 0.065 0.000 1.009 236 T CB 2.128 71.018 68.868 0.037 0.000 0.983 236 T HN 0.319 nan 8.240 nan 0.000 0.455 237 I N 2.534 123.070 120.570 -0.056 0.000 2.433 237 I HA 0.573 4.948 4.170 0.340 0.000 0.292 237 I C -1.378 174.637 176.117 -0.170 0.000 1.001 237 I CA -0.491 60.657 61.300 -0.254 0.000 1.119 237 I CB 1.663 39.405 38.000 -0.430 0.000 1.289 237 I HN 0.433 nan 8.210 nan 0.000 0.438 238 D N 6.719 127.012 120.400 -0.179 0.000 2.476 238 D HA 0.240 5.084 4.640 0.340 0.000 0.251 238 D C -0.421 175.805 176.300 -0.124 0.000 1.291 238 D CA -0.063 53.869 54.000 -0.112 0.000 0.939 238 D CB 0.506 41.266 40.800 -0.067 0.000 1.221 238 D HN 0.624 nan 8.370 nan 0.000 0.567 239 N N 3.446 122.077 118.700 -0.115 0.000 2.666 239 N HA -0.274 4.671 4.740 0.340 0.000 0.274 239 N C 0.836 176.269 175.510 -0.127 0.000 1.043 239 N CA 1.342 54.330 53.050 -0.103 0.000 0.782 239 N CB -0.654 37.794 38.487 -0.064 0.000 0.912 239 N HN 0.913 nan 8.380 nan 0.000 0.556 240 G N -0.733 107.945 108.800 -0.203 0.000 2.184 240 G HA2 -0.300 3.864 3.960 0.340 0.000 0.264 240 G HA3 -0.300 3.864 3.960 0.340 0.000 0.264 240 G C 0.047 174.812 174.900 -0.224 0.000 0.975 240 G CA 0.416 45.388 45.100 -0.213 0.000 0.642 240 G HN 0.520 nan 8.290 nan 0.000 0.536 241 V N 1.384 121.156 119.914 -0.237 0.000 2.347 241 V HA 0.633 4.958 4.120 0.340 0.000 0.280 241 V C 0.124 176.097 176.094 -0.202 0.000 1.021 241 V CA -0.765 61.455 62.300 -0.134 0.000 0.847 241 V CB 0.877 32.663 31.823 -0.062 0.000 0.990 241 V HN 0.223 nan 8.190 nan 0.000 0.444 242 F N 3.078 123.030 119.950 0.003 0.000 2.385 242 F HA 0.519 5.248 4.527 0.336 0.000 0.336 242 F C 0.546 176.349 175.800 0.005 0.000 1.100 242 F CA -0.252 57.750 58.000 0.004 0.000 1.116 242 F CB 1.220 40.222 39.000 0.003 0.000 1.166 242 F HN 0.485 nan 8.300 nan 0.000 0.511 243 E N 1.907 122.233 120.200 0.210 0.000 2.246 243 E HA 0.453 5.007 4.350 0.340 0.000 0.266 243 E C -1.800 174.869 176.600 0.115 0.000 0.880 243 E CA -0.726 55.748 56.400 0.122 0.000 0.762 243 E CB 1.742 31.486 29.700 0.073 0.000 1.180 243 E HN 0.406 nan 8.360 nan 0.000 0.416 244 V N 5.881 125.844 119.914 0.081 0.000 2.387 244 V HA 0.031 4.355 4.120 0.340 0.000 0.260 244 V C 1.093 177.219 176.094 0.054 0.000 1.054 244 V CA -0.119 62.216 62.300 0.058 0.000 0.967 244 V CB 0.787 32.631 31.823 0.035 0.000 1.036 244 V HN 0.727 nan 8.190 nan 0.000 0.481 245 V N 4.091 124.038 119.914 0.055 0.000 2.346 245 V HA 0.217 4.542 4.120 0.340 0.000 0.244 245 V C 0.984 177.105 176.094 0.044 0.000 1.037 245 V CA 1.681 64.010 62.300 0.048 0.000 1.029 245 V CB -0.125 31.728 31.823 0.050 0.000 0.663 245 V HN 0.908 nan 8.190 nan 0.000 0.454 246 A N -0.474 122.372 122.820 0.043 0.000 2.594 246 A HA 0.709 5.233 4.320 0.340 0.000 0.295 246 A C -0.386 177.216 177.584 0.030 0.000 1.071 246 A CA 0.133 52.192 52.037 0.037 0.000 0.685 246 A CB 1.709 20.731 19.000 0.037 0.000 1.285 246 A HN 0.297 nan 8.150 nan 0.000 0.405 247 T N -0.325 114.243 114.554 0.024 0.000 2.893 247 T HA 0.799 5.353 4.350 0.340 0.000 0.291 247 T C -0.580 174.099 174.700 -0.035 0.000 1.028 247 T CA -0.717 61.388 62.100 0.009 0.000 0.995 247 T CB 1.927 70.840 68.868 0.075 0.000 1.051 247 T HN 0.735 nan 8.240 nan 0.000 0.470 248 N N -0.443 118.199 118.700 -0.096 0.000 3.439 248 N HA 0.770 5.714 4.740 0.340 0.000 0.313 248 N C -0.221 175.121 175.510 -0.281 0.000 1.598 248 N CA 0.462 53.425 53.050 -0.144 0.000 0.830 248 N CB 1.682 40.111 38.487 -0.097 0.000 1.849 248 N HN 1.320 nan 8.380 nan 0.000 0.598 249 G N 0.273 108.900 108.800 -0.287 0.000 2.260 249 G HA2 0.090 4.254 3.960 0.340 0.000 0.250 249 G HA3 0.090 4.254 3.960 0.340 0.000 0.250 249 G C -2.232 172.606 174.900 -0.104 0.000 1.340 249 G CA -0.321 44.519 45.100 -0.432 0.000 1.056 249 G HN 0.624 nan 8.290 nan 0.000 0.471 250 D N -0.485 119.912 120.400 -0.005 0.000 2.764 250 D HA 0.499 5.344 4.640 0.340 0.000 0.227 250 D C 1.488 177.783 176.300 -0.008 0.000 1.347 250 D CA 0.515 54.547 54.000 0.054 0.000 0.953 250 D CB 1.330 42.231 40.800 0.168 0.000 1.476 250 D HN 0.762 nan 8.370 nan 0.000 0.585 251 T N 0.584 115.066 114.554 -0.120 0.000 3.051 251 T HA -0.083 4.471 4.350 0.340 0.000 0.269 251 T C 0.650 175.076 174.700 -0.456 0.000 1.127 251 T CA 1.061 62.999 62.100 -0.270 0.000 1.107 251 T CB -0.303 68.347 68.868 -0.363 0.000 0.898 251 T HN 0.457 nan 8.240 nan 0.000 0.517 252 H N -0.203 118.859 119.070 -0.013 0.000 2.505 252 H HA 0.602 5.363 4.556 0.341 0.000 0.260 252 H C -0.991 174.303 175.328 -0.057 0.000 1.168 252 H CA -0.714 55.304 56.048 -0.050 0.000 0.945 252 H CB 0.454 30.151 29.762 -0.107 0.000 1.800 252 H HN 0.172 nan 8.280 nan 0.000 0.586 253 L N 0.907 122.145 121.223 0.025 0.000 2.404 253 L HA 0.773 5.317 4.340 0.340 0.000 0.272 253 L C -0.127 176.688 176.870 -0.091 0.000 0.980 253 L CA -0.114 54.709 54.840 -0.027 0.000 0.836 253 L CB 1.228 43.305 42.059 0.030 0.000 1.238 253 L HN 0.313 nan 8.230 nan 0.000 0.408 254 G N 1.966 110.598 108.800 -0.280 0.000 2.554 254 G HA2 0.414 4.578 3.960 0.340 0.000 0.306 254 G HA3 0.414 4.578 3.960 0.340 0.000 0.306 254 G C 0.285 174.757 174.900 -0.714 0.000 1.320 254 G CA -0.102 44.802 45.100 -0.327 0.000 0.800 254 G HN 0.781 nan 8.290 nan 0.000 0.481 255 G N -0.479 108.096 108.800 -0.376 0.000 2.442 255 G HA2 -0.113 4.052 3.960 0.340 0.000 0.219 255 G HA3 -0.113 4.052 3.960 0.340 0.000 0.219 255 G C 1.227 176.045 174.900 -0.136 0.000 1.141 255 G CA 1.663 46.639 45.100 -0.206 0.000 0.763 255 G HN 0.669 nan 8.290 nan 0.000 0.554 256 E N 0.545 120.687 120.200 -0.098 0.000 2.153 256 E HA -0.111 4.443 4.350 0.340 0.000 0.194 256 E C 1.941 178.507 176.600 -0.056 0.000 0.988 256 E CA 1.008 57.394 56.400 -0.024 0.000 0.811 256 E CB -0.050 29.656 29.700 0.010 0.000 0.746 256 E HN 0.411 nan 8.360 nan 0.000 0.466 257 D N 0.144 120.424 120.400 -0.200 0.000 2.178 257 D HA -0.120 4.724 4.640 0.340 0.000 0.202 257 D C 1.696 178.005 176.300 0.014 0.000 0.974 257 D CA 0.852 54.764 54.000 -0.147 0.000 0.841 257 D CB -0.066 40.602 40.800 -0.221 0.000 0.953 257 D HN 0.160 nan 8.370 nan 0.000 0.478 258 F N 1.918 121.918 119.950 0.083 0.000 2.163 258 F HA -0.069 4.661 4.527 0.338 0.000 0.297 258 F C 2.154 178.056 175.800 0.169 0.000 1.094 258 F CA 0.376 58.436 58.000 0.099 0.000 1.290 258 F CB -1.034 38.120 39.000 0.258 0.000 1.017 258 F HN -0.157 nan 8.300 nan 0.000 0.483 259 D N 0.016 120.611 120.400 0.326 0.000 2.104 259 D HA -0.210 4.634 4.640 0.340 0.000 0.194 259 D C 2.173 178.579 176.300 0.177 0.000 0.994 259 D CA 1.395 55.538 54.000 0.238 0.000 0.830 259 D CB -0.613 40.279 40.800 0.152 0.000 0.959 259 D HN 0.198 nan 8.370 nan 0.000 0.452 260 Q N 0.561 120.435 119.800 0.123 0.000 2.135 260 Q HA -0.108 4.436 4.340 0.340 0.000 0.204 260 Q C 1.936 177.990 176.000 0.091 0.000 0.981 260 Q CA 1.308 57.164 55.803 0.089 0.000 0.856 260 Q CB 0.026 28.793 28.738 0.050 0.000 0.902 260 Q HN 0.036 nan 8.270 nan 0.000 0.425 261 R N -0.649 119.906 120.500 0.091 0.000 2.096 261 R HA -0.056 4.488 4.340 0.340 0.000 0.235 261 R C 2.212 178.554 176.300 0.070 0.000 1.127 261 R CA 1.327 57.456 56.100 0.048 0.000 0.968 261 R CB -0.894 29.398 30.300 -0.013 0.000 0.861 261 R HN 0.258 nan 8.270 nan 0.000 0.440 262 V N 1.692 121.688 119.914 0.136 0.000 2.379 262 V HA -0.219 4.105 4.120 0.340 0.000 0.245 262 V C 2.512 178.759 176.094 0.255 0.000 1.044 262 V CA 1.537 63.946 62.300 0.182 0.000 1.036 262 V CB -0.451 31.562 31.823 0.317 0.000 0.664 262 V HN 0.228 nan 8.190 nan 0.000 0.453 263 M N -0.257 119.480 119.600 0.229 0.000 2.080 263 M HA -0.239 4.446 4.480 0.340 0.000 0.260 263 M C 2.137 178.542 176.300 0.175 0.000 1.068 263 M CA 2.044 57.469 55.300 0.210 0.000 1.109 263 M CB -0.983 31.694 32.600 0.128 0.000 1.342 263 M HN 0.357 nan 8.290 nan 0.000 0.405 264 E N -0.139 120.135 120.200 0.123 0.000 2.070 264 E HA -0.274 4.280 4.350 0.340 0.000 0.197 264 E C 1.927 178.580 176.600 0.089 0.000 1.004 264 E CA 1.957 58.410 56.400 0.090 0.000 0.805 264 E CB -0.493 29.244 29.700 0.062 0.000 0.744 264 E HN 0.570 nan 8.360 nan 0.000 0.451 265 H N -0.285 118.762 119.070 -0.039 0.000 2.289 265 H HA -0.196 4.566 4.556 0.342 0.000 0.294 265 H C 1.644 176.902 175.328 -0.117 0.000 1.095 265 H CA 2.061 58.017 56.048 -0.153 0.000 1.256 265 H CB -0.220 29.344 29.762 -0.331 0.000 1.359 265 H HN 0.092 nan 8.280 nan 0.000 0.487 266 F N -0.478 119.517 119.950 0.075 0.000 2.367 266 F HA 0.052 4.783 4.527 0.340 0.000 0.298 266 F C 2.394 178.289 175.800 0.159 0.000 1.094 266 F CA 0.618 58.677 58.000 0.098 0.000 1.409 266 F CB -0.273 38.860 39.000 0.221 0.000 1.064 266 F HN 0.199 nan 8.300 nan 0.000 0.528 267 I N -0.233 120.500 120.570 0.272 0.000 2.202 267 I HA -0.286 4.088 4.170 0.340 0.000 0.242 267 I C 2.502 178.732 176.117 0.187 0.000 1.091 267 I CA 1.281 62.711 61.300 0.216 0.000 1.368 267 I CB -0.368 37.705 38.000 0.122 0.000 1.058 267 I HN 0.000 nan 8.210 nan 0.000 0.410 268 K N 0.663 121.123 120.400 0.100 0.000 2.032 268 K HA -0.246 4.278 4.320 0.340 0.000 0.209 268 K C 2.161 178.788 176.600 0.045 0.000 1.048 268 K CA 1.625 57.941 56.287 0.049 0.000 0.927 268 K CB -0.171 32.327 32.500 -0.003 0.000 0.712 268 K HN 0.071 nan 8.250 nan 0.000 0.441 269 L N 0.274 121.502 121.223 0.010 0.000 2.017 269 L HA -0.194 4.350 4.340 0.340 0.000 0.208 269 L C 2.097 179.050 176.870 0.138 0.000 1.073 269 L CA 1.725 56.577 54.840 0.021 0.000 0.745 269 L CB -0.790 41.241 42.059 -0.048 0.000 0.894 269 L HN 0.242 nan 8.230 nan 0.000 0.432 270 Y N 0.520 120.915 120.300 0.158 0.000 2.151 270 Y HA -0.362 4.392 4.550 0.340 0.000 0.284 270 Y C 2.722 178.702 175.900 0.132 0.000 1.166 270 Y CA 2.487 60.710 58.100 0.205 0.000 1.163 270 Y CB -0.187 38.493 38.460 0.366 0.000 0.974 270 Y HN 0.314 nan 8.280 nan 0.000 0.511 271 K N 0.410 120.927 120.400 0.195 0.000 2.026 271 K HA -0.188 4.336 4.320 0.340 0.000 0.208 271 K C 2.379 178.986 176.600 0.012 0.000 1.048 271 K CA 2.288 58.630 56.287 0.091 0.000 0.929 271 K CB -0.320 32.234 32.500 0.091 0.000 0.713 271 K HN 0.181 nan 8.250 nan 0.000 0.439 272 K N 0.515 120.922 120.400 0.011 0.000 2.057 272 K HA -0.065 4.459 4.320 0.340 0.000 0.206 272 K C 2.379 178.956 176.600 -0.038 0.000 1.050 272 K CA 2.040 58.321 56.287 -0.009 0.000 0.935 272 K CB -1.351 31.146 32.500 -0.005 0.000 0.715 272 K HN 0.475 nan 8.250 nan 0.000 0.439 273 K N 1.112 121.473 120.400 -0.065 0.000 2.217 273 K HA 0.011 4.536 4.320 0.340 0.000 0.202 273 K C 2.135 178.648 176.600 -0.144 0.000 1.051 273 K CA 1.839 58.067 56.287 -0.097 0.000 0.952 273 K CB -0.815 31.622 32.500 -0.106 0.000 0.736 273 K HN 0.856 nan 8.250 nan 0.000 0.453 274 T N -5.423 109.006 114.554 -0.208 0.000 2.747 274 T HA 0.528 5.082 4.350 0.340 0.000 0.236 274 T C 1.461 176.116 174.700 -0.075 0.000 1.046 274 T CA 0.506 62.499 62.100 -0.177 0.000 1.054 274 T CB 1.026 69.708 68.868 -0.310 0.000 2.287 274 T HN 0.337 nan 8.240 nan 0.000 0.523 275 G N -0.202 108.582 108.800 -0.027 0.000 3.581 275 G HA2 0.268 4.432 3.960 0.340 0.000 0.248 275 G HA3 0.268 4.432 3.960 0.340 0.000 0.248 275 G C -0.082 174.858 174.900 0.066 0.000 1.037 275 G CA -0.508 44.603 45.100 0.018 0.000 0.902 275 G HN 0.623 nan 8.290 nan 0.000 0.512 276 K N 1.312 121.777 120.400 0.107 0.000 2.249 276 K HA 0.282 4.806 4.320 0.340 0.000 0.280 276 K C -1.236 175.454 176.600 0.149 0.000 1.033 276 K CA -0.519 55.898 56.287 0.217 0.000 0.946 276 K CB 1.653 34.417 32.500 0.440 0.000 1.005 276 K HN -0.100 nan 8.250 nan 0.000 0.469 277 D N 3.485 123.915 120.400 0.051 0.000 2.456 277 D HA 0.045 4.890 4.640 0.340 0.000 0.219 277 D C 1.155 177.244 176.300 -0.352 0.000 1.126 277 D CA -0.242 53.723 54.000 -0.059 0.000 0.890 277 D CB 1.086 41.880 40.800 -0.009 0.000 1.025 277 D HN 0.221 nan 8.370 nan 0.000 0.511 278 V N 4.678 124.312 119.914 -0.467 0.000 2.353 278 V HA -0.345 3.979 4.120 0.340 0.000 0.260 278 V C 2.400 178.197 176.094 -0.495 0.000 1.091 278 V CA 1.946 63.805 62.300 -0.734 0.000 1.088 278 V CB -0.416 31.198 31.823 -0.348 0.000 0.672 278 V HN 0.563 nan 8.190 nan 0.000 0.455 279 R N -0.590 119.767 120.500 -0.238 0.000 2.285 279 R HA -0.120 4.424 4.340 0.340 0.000 0.213 279 R C 2.194 178.452 176.300 -0.070 0.000 1.068 279 R CA 0.852 56.883 56.100 -0.114 0.000 1.004 279 R CB -0.226 30.046 30.300 -0.048 0.000 0.873 279 R HN 0.538 nan 8.270 nan 0.000 0.467 280 K N 0.130 120.491 120.400 -0.064 0.000 2.283 280 K HA -0.104 4.421 4.320 0.340 0.000 0.202 280 K C 0.307 176.939 176.600 0.053 0.000 1.048 280 K CA 0.829 57.134 56.287 0.030 0.000 0.948 280 K CB 0.108 32.672 32.500 0.107 0.000 0.742 280 K HN -0.012 nan 8.250 nan 0.000 0.458 281 D N 0.504 120.920 120.400 0.026 0.000 2.464 281 D HA 0.025 4.869 4.640 0.340 0.000 0.243 281 D C 0.106 176.398 176.300 -0.014 0.000 1.104 281 D CA -0.480 53.545 54.000 0.042 0.000 0.883 281 D CB 0.385 41.260 40.800 0.126 0.000 1.050 281 D HN 0.028 nan 8.370 nan 0.000 0.524 282 N N 3.730 122.435 118.700 0.008 0.000 2.289 282 N HA -0.178 4.766 4.740 0.340 0.000 0.184 282 N C 1.404 176.920 175.510 0.010 0.000 1.016 282 N CA 0.805 53.861 53.050 0.011 0.000 0.872 282 N CB -0.219 38.288 38.487 0.033 0.000 0.973 282 N HN 0.327 nan 8.380 nan 0.000 0.433 283 R N -0.034 120.473 120.500 0.012 0.000 2.096 283 R HA 0.082 4.626 4.340 0.340 0.000 0.235 283 R C 2.134 178.434 176.300 0.000 0.000 1.127 283 R CA 1.362 57.469 56.100 0.012 0.000 0.968 283 R CB -0.314 29.996 30.300 0.016 0.000 0.861 283 R HN 0.408 nan 8.270 nan 0.000 0.440 284 A N 0.398 123.193 122.820 -0.042 0.000 1.854 284 A HA -0.092 4.432 4.320 0.340 0.000 0.214 284 A C 2.287 179.863 177.584 -0.014 0.000 1.192 284 A CA 1.173 53.139 52.037 -0.117 0.000 0.611 284 A CB -0.630 18.129 19.000 -0.402 0.000 0.832 284 A HN 0.101 nan 8.150 nan 0.000 0.442 285 V N 0.330 120.214 119.914 -0.051 0.000 2.250 285 V HA -0.355 3.969 4.120 0.340 0.000 0.250 285 V C 2.819 178.919 176.094 0.010 0.000 1.060 285 V CA 2.614 64.911 62.300 -0.006 0.000 1.030 285 V CB -0.861 30.955 31.823 -0.012 0.000 0.643 285 V HN 0.739 nan 8.190 nan 0.000 0.445 286 Q N 0.139 119.943 119.800 0.007 0.000 2.170 286 Q HA -0.182 4.362 4.340 0.340 0.000 0.203 286 Q C 2.075 178.070 176.000 -0.008 0.000 0.976 286 Q CA 1.759 57.561 55.803 -0.001 0.000 0.858 286 Q CB -0.332 28.407 28.738 0.001 0.000 0.907 286 Q HN 0.614 nan 8.270 nan 0.000 0.433 287 K N -0.565 119.844 120.400 0.015 0.000 2.025 287 K HA -0.123 4.401 4.320 0.340 0.000 0.207 287 K C 1.932 178.499 176.600 -0.055 0.000 1.049 287 K CA 1.269 57.561 56.287 0.008 0.000 0.933 287 K CB -0.286 32.258 32.500 0.073 0.000 0.714 287 K HN 0.208 nan 8.250 nan 0.000 0.438 288 L N 1.490 122.680 121.223 -0.054 0.000 2.046 288 L HA -0.149 4.395 4.340 0.340 0.000 0.208 288 L C 2.312 179.113 176.870 -0.114 0.000 1.077 288 L CA 1.579 56.294 54.840 -0.208 0.000 0.747 288 L CB -0.348 41.577 42.059 -0.224 0.000 0.896 288 L HN 0.043 nan 8.230 nan 0.000 0.432 289 R N -0.835 119.637 120.500 -0.045 0.000 2.083 289 R HA -0.192 4.352 4.340 0.340 0.000 0.237 289 R C 2.579 178.861 176.300 -0.029 0.000 1.137 289 R CA 1.525 57.614 56.100 -0.019 0.000 0.951 289 R CB -0.328 29.965 30.300 -0.011 0.000 0.851 289 R HN 0.279 nan 8.270 nan 0.000 0.434 290 R N 0.342 120.814 120.500 -0.046 0.000 2.083 290 R HA -0.136 4.408 4.340 0.340 0.000 0.237 290 R C 1.808 178.078 176.300 -0.050 0.000 1.137 290 R CA 1.639 57.711 56.100 -0.047 0.000 0.951 290 R CB -0.134 30.135 30.300 -0.052 0.000 0.851 290 R HN 0.273 nan 8.270 nan 0.000 0.434 291 E N 0.018 120.171 120.200 -0.078 0.000 2.106 291 E HA -0.092 4.463 4.350 0.340 0.000 0.192 291 E C 2.108 178.665 176.600 -0.071 0.000 0.984 291 E CA 0.695 57.039 56.400 -0.093 0.000 0.806 291 E CB -0.321 29.287 29.700 -0.153 0.000 0.750 291 E HN 0.118 nan 8.360 nan 0.000 0.458 292 V N 1.571 121.453 119.914 -0.052 0.000 2.358 292 V HA -0.254 4.071 4.120 0.340 0.000 0.246 292 V C 2.495 178.605 176.094 0.027 0.000 1.047 292 V CA 2.018 64.332 62.300 0.024 0.000 1.035 292 V CB -0.420 31.459 31.823 0.094 0.000 0.658 292 V HN 0.234 nan 8.190 nan 0.000 0.452 293 E N 1.186 121.396 120.200 0.017 0.000 2.038 293 E HA -0.299 4.255 4.350 0.340 0.000 0.195 293 E C 2.150 178.735 176.600 -0.024 0.000 1.000 293 E CA 2.252 58.661 56.400 0.015 0.000 0.803 293 E CB -0.431 29.282 29.700 0.022 0.000 0.750 293 E HN 0.504 nan 8.360 nan 0.000 0.448 294 K N -0.390 119.989 120.400 -0.035 0.000 2.032 294 K HA -0.132 4.392 4.320 0.340 0.000 0.209 294 K C 2.084 178.645 176.600 -0.065 0.000 1.048 294 K CA 1.619 57.876 56.287 -0.050 0.000 0.927 294 K CB -0.475 31.997 32.500 -0.045 0.000 0.712 294 K HN 0.238 nan 8.250 nan 0.000 0.441 295 A N 1.368 124.151 122.820 -0.061 0.000 1.877 295 A HA -0.238 4.286 4.320 0.340 0.000 0.216 295 A C 2.038 179.534 177.584 -0.146 0.000 1.186 295 A CA 1.979 53.973 52.037 -0.071 0.000 0.620 295 A CB -0.617 18.366 19.000 -0.029 0.000 0.822 295 A HN 0.417 nan 8.150 nan 0.000 0.443 296 K N -0.312 119.976 120.400 -0.187 0.000 2.074 296 K HA -0.222 4.302 4.320 0.340 0.000 0.209 296 K C 2.237 178.650 176.600 -0.312 0.000 1.048 296 K CA 1.739 57.780 56.287 -0.410 0.000 0.926 296 K CB -0.230 32.105 32.500 -0.275 0.000 0.713 296 K HN 0.468 nan 8.250 nan 0.000 0.444 297 R N -0.086 120.314 120.500 -0.167 0.000 2.081 297 R HA -0.097 4.447 4.340 0.340 0.000 0.235 297 R C 2.474 178.698 176.300 -0.127 0.000 1.131 297 R CA 1.256 57.280 56.100 -0.127 0.000 0.960 297 R CB -0.414 29.830 30.300 -0.095 0.000 0.856 297 R HN 0.296 nan 8.270 nan 0.000 0.436 298 A N 1.279 124.028 122.820 -0.118 0.000 1.940 298 A HA -0.127 4.398 4.320 0.340 0.000 0.219 298 A C 2.086 179.598 177.584 -0.120 0.000 1.176 298 A CA 1.193 53.171 52.037 -0.098 0.000 0.631 298 A CB -0.530 18.426 19.000 -0.073 0.000 0.814 298 A HN 0.205 nan 8.150 nan 0.000 0.446 299 L N -0.060 121.061 121.223 -0.171 0.000 2.549 299 L HA -0.075 4.469 4.340 0.340 0.000 0.229 299 L C 2.233 178.997 176.870 -0.177 0.000 1.158 299 L CA 0.723 55.452 54.840 -0.184 0.000 0.842 299 L CB -0.210 41.694 42.059 -0.259 0.000 0.952 299 L HN 0.273 nan 8.230 nan 0.000 0.452 300 S N -1.411 114.194 115.700 -0.158 0.000 2.489 300 S HA -0.051 4.623 4.470 0.340 0.000 0.228 300 S C 2.023 176.550 174.600 -0.121 0.000 0.995 300 S CA 0.866 58.996 58.200 -0.118 0.000 0.934 300 S CB 0.199 63.346 63.200 -0.088 0.000 0.771 300 S HN 0.339 nan 8.310 nan 0.000 0.522 301 S N 0.121 115.747 115.700 -0.124 0.000 2.539 301 S HA 0.273 4.947 4.470 0.340 0.000 0.226 301 S C 0.419 174.940 174.600 -0.132 0.000 1.054 301 S CA -0.188 57.947 58.200 -0.108 0.000 0.910 301 S CB 0.521 63.679 63.200 -0.070 0.000 0.818 301 S HN 0.453 nan 8.310 nan 0.000 0.490 302 Q N -0.448 119.263 119.800 -0.149 0.000 2.445 302 Q HA 0.455 4.999 4.340 0.340 0.000 0.281 302 Q C -0.468 175.423 176.000 -0.181 0.000 1.101 302 Q CA -0.781 54.961 55.803 -0.102 0.000 0.833 302 Q CB 0.998 29.721 28.738 -0.025 0.000 1.416 302 Q HN 0.291 nan 8.270 nan 0.000 0.451 303 H N -0.497 118.574 119.070 0.003 0.000 2.586 303 H HA 0.220 4.980 4.556 0.340 0.000 0.273 303 H C -0.342 175.000 175.328 0.023 0.000 0.997 303 H CA 0.361 56.418 56.048 0.015 0.000 1.177 303 H CB 1.291 31.063 29.762 0.016 0.000 1.471 303 H HN 0.443 nan 8.280 nan 0.000 0.538 304 Q N 0.191 120.056 119.800 0.108 0.000 2.426 304 Q HA 0.604 5.148 4.340 0.340 0.000 0.278 304 Q C -1.930 174.097 176.000 0.045 0.000 1.007 304 Q CA -0.744 55.107 55.803 0.081 0.000 0.850 304 Q CB 2.955 31.742 28.738 0.081 0.000 1.427 304 Q HN 0.221 nan 8.270 nan 0.000 0.391 305 A N 2.590 125.437 122.820 0.045 0.000 2.520 305 A HA 0.704 5.228 4.320 0.340 0.000 0.298 305 A C -1.527 176.073 177.584 0.026 0.000 1.051 305 A CA -0.673 51.376 52.037 0.020 0.000 0.690 305 A CB 1.712 20.708 19.000 -0.008 0.000 1.281 305 A HN 0.716 nan 8.150 nan 0.000 0.402 306 R N 1.043 121.545 120.500 0.004 0.000 2.254 306 R HA 0.561 5.106 4.340 0.340 0.000 0.318 306 R C -1.063 175.220 176.300 -0.028 0.000 1.031 306 R CA -0.159 55.935 56.100 -0.010 0.000 0.905 306 R CB 1.064 31.356 30.300 -0.013 0.000 1.050 306 R HN 0.639 nan 8.270 nan 0.000 0.456 307 I N 2.163 122.703 120.570 -0.050 0.000 2.354 307 I HA 0.342 4.717 4.170 0.340 0.000 0.292 307 I C 0.169 176.298 176.117 0.020 0.000 0.989 307 I CA -0.070 61.197 61.300 -0.055 0.000 1.188 307 I CB 1.841 39.753 38.000 -0.148 0.000 1.342 307 I HN 0.672 nan 8.210 nan 0.000 0.457 308 E N 7.062 127.272 120.200 0.016 0.000 2.291 308 E HA 0.764 5.318 4.350 0.340 0.000 0.276 308 E C -1.223 175.389 176.600 0.020 0.000 0.896 308 E CA -0.493 55.938 56.400 0.053 0.000 0.774 308 E CB 1.970 31.675 29.700 0.008 0.000 1.227 308 E HN 0.598 nan 8.360 nan 0.000 0.413 309 I N 2.629 123.229 120.570 0.050 0.000 2.503 309 I HA 0.247 4.621 4.170 0.340 0.000 0.282 309 I C 0.317 176.507 176.117 0.121 0.000 1.059 309 I CA -0.829 60.484 61.300 0.023 0.000 1.081 309 I CB 1.947 39.879 38.000 -0.113 0.000 1.210 309 I HN 0.745 nan 8.210 nan 0.000 0.450 310 E N 4.524 124.783 120.200 0.099 0.000 2.383 310 E HA 0.145 4.699 4.350 0.340 0.000 0.264 310 E C 0.526 177.210 176.600 0.141 0.000 1.050 310 E CA -0.015 56.452 56.400 0.112 0.000 0.896 310 E CB 1.202 30.944 29.700 0.070 0.000 0.982 310 E HN 0.635 nan 8.360 nan 0.000 0.424 311 S N 2.012 117.801 115.700 0.149 0.000 3.635 311 S HA -0.245 4.430 4.470 0.340 0.000 0.328 311 S C 0.211 174.924 174.600 0.188 0.000 1.135 311 S CA 0.670 58.950 58.200 0.133 0.000 0.942 311 S CB -1.798 61.449 63.200 0.079 0.000 0.930 311 S HN 0.667 nan 8.310 nan 0.000 0.512 312 F N 0.999 121.002 119.950 0.089 0.000 2.046 312 F HA 0.195 4.926 4.527 0.341 0.000 0.297 312 F C 0.638 176.520 175.800 0.137 0.000 1.123 312 F CA 2.144 60.184 58.000 0.066 0.000 1.199 312 F CB -0.114 38.926 39.000 0.066 0.000 0.972 312 F HN 0.650 nan 8.300 nan 0.000 0.474 313 Y N 0.521 120.726 120.300 -0.158 0.000 2.362 313 Y HA 0.305 5.060 4.550 0.341 0.000 0.326 313 Y C -0.013 175.879 175.900 -0.014 0.000 1.083 313 Y CA -1.700 56.247 58.100 -0.255 0.000 1.073 313 Y CB 0.689 38.891 38.460 -0.431 0.000 1.211 313 Y HN 0.331 nan 8.280 nan 0.000 0.433 314 E N 3.663 123.594 120.200 -0.449 0.000 2.513 314 E HA -0.243 4.311 4.350 0.340 0.000 0.257 314 E C 1.001 177.546 176.600 -0.092 0.000 1.098 314 E CA 0.913 57.125 56.400 -0.314 0.000 0.752 314 E CB -1.347 28.149 29.700 -0.340 0.000 1.324 314 E HN 1.331 nan 8.360 nan 0.000 0.403 315 G N 0.206 108.983 108.800 -0.038 0.000 2.180 315 G HA2 -0.378 3.786 3.960 0.340 0.000 0.263 315 G HA3 -0.378 3.786 3.960 0.340 0.000 0.263 315 G C 0.037 174.985 174.900 0.080 0.000 0.989 315 G CA 1.012 46.127 45.100 0.025 0.000 0.692 315 G HN 0.359 nan 8.290 nan 0.000 0.526 316 E N 0.612 120.893 120.200 0.135 0.000 2.277 316 E HA 0.513 5.068 4.350 0.340 0.000 0.274 316 E C -0.289 176.488 176.600 0.295 0.000 1.022 316 E CA -0.629 55.895 56.400 0.207 0.000 0.853 316 E CB 0.668 30.529 29.700 0.267 0.000 1.086 316 E HN 0.206 nan 8.360 nan 0.000 0.397 317 D N 1.750 122.300 120.400 0.250 0.000 2.225 317 D HA 0.204 5.048 4.640 0.340 0.000 0.249 317 D C -0.989 175.487 176.300 0.293 0.000 1.052 317 D CA -0.202 53.944 54.000 0.244 0.000 0.909 317 D CB 0.606 41.488 40.800 0.137 0.000 1.186 317 D HN 0.268 nan 8.370 nan 0.000 0.431 318 F N 0.972 120.954 119.950 0.054 0.000 2.436 318 F HA 0.433 5.164 4.527 0.340 0.000 0.340 318 F C -0.312 175.407 175.800 -0.134 0.000 1.113 318 F CA -0.330 57.604 58.000 -0.110 0.000 1.022 318 F CB 1.324 39.922 39.000 -0.671 0.000 1.128 318 F HN 0.094 nan 8.300 nan 0.000 0.466 319 S N 5.518 120.881 115.700 -0.563 0.000 2.706 319 S HA 0.455 5.129 4.470 0.340 0.000 0.270 319 S C -1.449 172.827 174.600 -0.540 0.000 1.163 319 S CA -0.559 57.412 58.200 -0.380 0.000 1.042 319 S CB 0.501 63.603 63.200 -0.162 0.000 1.079 319 S HN 0.733 nan 8.310 nan 0.000 0.474 320 E N 1.468 121.374 120.200 -0.490 0.000 2.446 320 E HA 0.522 5.077 4.350 0.340 0.000 0.276 320 E C -0.803 175.743 176.600 -0.090 0.000 0.969 320 E CA -0.729 55.503 56.400 -0.280 0.000 0.800 320 E CB 1.964 31.480 29.700 -0.308 0.000 1.341 320 E HN 0.649 nan 8.360 nan 0.000 0.460 321 T N -1.389 113.206 114.554 0.069 0.000 2.856 321 T HA 0.675 5.229 4.350 0.340 0.000 0.283 321 T C -0.686 174.191 174.700 0.296 0.000 1.008 321 T CA -0.829 61.345 62.100 0.123 0.000 0.997 321 T CB 1.084 70.004 68.868 0.087 0.000 0.992 321 T HN 0.210 nan 8.240 nan 0.000 0.454 322 L N 3.183 124.572 121.223 0.276 0.000 2.356 322 L HA 0.669 5.213 4.340 0.340 0.000 0.277 322 L C 0.339 177.312 176.870 0.173 0.000 0.996 322 L CA -0.138 54.892 54.840 0.317 0.000 0.822 322 L CB 2.046 44.351 42.059 0.411 0.000 1.256 322 L HN 1.100 nan 8.230 nan 0.000 0.413 323 T N 0.714 115.355 114.554 0.145 0.000 2.913 323 T HA 0.333 4.887 4.350 0.340 0.000 0.287 323 T C 1.138 175.920 174.700 0.136 0.000 1.008 323 T CA -0.351 61.821 62.100 0.121 0.000 1.067 323 T CB 1.176 70.105 68.868 0.102 0.000 0.996 323 T HN 0.741 nan 8.240 nan 0.000 0.513 324 R N 1.379 121.958 120.500 0.132 0.000 2.096 324 R HA -0.122 4.422 4.340 0.340 0.000 0.240 324 R C 2.585 178.997 176.300 0.187 0.000 1.139 324 R CA 1.916 58.113 56.100 0.161 0.000 0.952 324 R CB -1.091 29.271 30.300 0.104 0.000 0.854 324 R HN 0.876 nan 8.270 nan 0.000 0.436 325 A N 0.531 123.430 122.820 0.131 0.000 1.940 325 A HA -0.221 4.303 4.320 0.340 0.000 0.219 325 A C 2.041 179.647 177.584 0.037 0.000 1.176 325 A CA 1.890 53.976 52.037 0.081 0.000 0.631 325 A CB -0.459 18.578 19.000 0.061 0.000 0.814 325 A HN 0.250 nan 8.150 nan 0.000 0.446 326 K N -0.776 119.644 120.400 0.034 0.000 2.062 326 K HA -0.056 4.468 4.320 0.340 0.000 0.205 326 K C 1.579 178.130 176.600 -0.080 0.000 1.051 326 K CA 1.363 57.615 56.287 -0.059 0.000 0.941 326 K CB -0.752 31.692 32.500 -0.093 0.000 0.719 326 K HN 0.342 nan 8.250 nan 0.000 0.440 327 F N 1.964 121.851 119.950 -0.105 0.000 2.120 327 F HA -0.209 4.520 4.527 0.336 0.000 0.300 327 F C 1.653 177.392 175.800 -0.101 0.000 1.095 327 F CA 2.048 59.998 58.000 -0.085 0.000 1.249 327 F CB -0.225 38.776 39.000 0.002 0.000 0.995 327 F HN 0.202 nan 8.300 nan 0.000 0.480 328 E N -0.327 119.791 120.200 -0.137 0.000 2.072 328 E HA -0.232 4.322 4.350 0.340 0.000 0.191 328 E C 2.239 178.659 176.600 -0.301 0.000 0.985 328 E CA 1.181 57.478 56.400 -0.172 0.000 0.801 328 E CB -0.349 29.383 29.700 0.052 0.000 0.750 328 E HN 0.569 nan 8.360 nan 0.000 0.452 329 E N 0.889 120.962 120.200 -0.212 0.000 2.077 329 E HA -0.187 4.367 4.350 0.340 0.000 0.193 329 E C 2.009 178.439 176.600 -0.283 0.000 0.989 329 E CA 0.726 57.004 56.400 -0.202 0.000 0.800 329 E CB 0.011 29.630 29.700 -0.135 0.000 0.746 329 E HN 0.233 nan 8.360 nan 0.000 0.452 330 L N 0.748 121.766 121.223 -0.343 0.000 2.362 330 L HA -0.087 4.457 4.340 0.340 0.000 0.219 330 L C 1.614 178.223 176.870 -0.435 0.000 1.134 330 L CA 0.588 55.225 54.840 -0.338 0.000 0.807 330 L CB -0.101 41.765 42.059 -0.322 0.000 0.927 330 L HN 0.115 nan 8.230 nan 0.000 0.447 331 N N -1.555 116.721 118.700 -0.707 0.000 2.143 331 N HA 0.055 4.999 4.740 0.340 0.000 0.222 331 N C 1.437 176.250 175.510 -1.160 0.000 1.264 331 N CA -0.016 52.408 53.050 -1.044 0.000 0.897 331 N CB 0.713 38.117 38.487 -1.804 0.000 1.092 331 N HN 0.111 nan 8.380 nan 0.000 0.516 332 M N 2.313 121.490 119.600 -0.705 0.000 2.108 332 M HA -0.153 4.531 4.480 0.340 0.000 0.261 332 M C 1.668 177.831 176.300 -0.228 0.000 1.066 332 M CA 1.732 56.798 55.300 -0.388 0.000 1.107 332 M CB -0.353 32.133 32.600 -0.190 0.000 1.356 332 M HN 0.147 nan 8.290 nan 0.000 0.406 333 D N -0.570 119.703 120.400 -0.211 0.000 2.117 333 D HA -0.216 4.628 4.640 0.340 0.000 0.197 333 D C 1.982 178.230 176.300 -0.087 0.000 0.987 333 D CA 1.569 55.501 54.000 -0.114 0.000 0.829 333 D CB -0.908 39.834 40.800 -0.096 0.000 0.961 333 D HN 0.465 nan 8.370 nan 0.000 0.460 334 L N -0.739 120.396 121.223 -0.146 0.000 2.056 334 L HA -0.122 4.423 4.340 0.340 0.000 0.207 334 L C 2.748 179.677 176.870 0.098 0.000 1.078 334 L CA 0.782 55.618 54.840 -0.007 0.000 0.749 334 L CB -0.493 41.620 42.059 0.089 0.000 0.901 334 L HN -0.105 nan 8.230 nan 0.000 0.433 335 F N 0.695 120.558 119.950 -0.145 0.000 2.102 335 F HA -0.163 4.578 4.527 0.356 0.000 0.298 335 F C 2.769 178.511 175.800 -0.095 0.000 1.105 335 F CA 1.143 59.040 58.000 -0.172 0.000 1.239 335 F CB -0.964 37.883 39.000 -0.255 0.000 0.991 335 F HN 0.001 nan 8.300 nan 0.000 0.474 336 R N 0.046 120.617 120.500 0.118 0.000 2.115 336 R HA -0.116 4.428 4.340 0.340 0.000 0.230 336 R C 2.369 178.695 176.300 0.043 0.000 1.111 336 R CA 1.377 57.514 56.100 0.062 0.000 0.976 336 R CB -0.748 29.573 30.300 0.036 0.000 0.870 336 R HN 0.355 nan 8.270 nan 0.000 0.445 337 S N 0.715 116.436 115.700 0.034 0.000 2.465 337 S HA -0.146 4.528 4.470 0.340 0.000 0.241 337 S C 1.985 176.595 174.600 0.017 0.000 1.000 337 S CA 1.696 59.913 58.200 0.027 0.000 0.964 337 S CB -0.489 62.726 63.200 0.024 0.000 0.763 337 S HN 0.476 nan 8.310 nan 0.000 0.512 338 T N -0.642 113.886 114.554 -0.043 0.000 2.995 338 T HA 0.093 4.647 4.350 0.340 0.000 0.269 338 T C 1.790 176.568 174.700 0.131 0.000 1.091 338 T CA 0.803 62.808 62.100 -0.157 0.000 1.128 338 T CB -0.400 68.215 68.868 -0.422 0.000 0.891 338 T HN 0.292 nan 8.240 nan 0.000 0.492 339 M N 1.146 120.772 119.600 0.044 0.000 2.254 339 M HA 0.160 4.844 4.480 0.340 0.000 0.265 339 M C 2.159 178.429 176.300 -0.049 0.000 1.066 339 M CA 1.022 56.256 55.300 -0.109 0.000 1.123 339 M CB -0.842 31.703 32.600 -0.091 0.000 1.388 339 M HN 0.341 nan 8.290 nan 0.000 0.425 340 K N 0.293 120.724 120.400 0.053 0.000 2.032 340 K HA -0.149 4.375 4.320 0.340 0.000 0.209 340 K C -0.513 176.130 176.600 0.072 0.000 1.048 340 K CA 1.422 57.751 56.287 0.071 0.000 0.927 340 K CB -1.408 31.135 32.500 0.070 0.000 0.712 340 K HN 0.232 nan 8.250 nan 0.000 0.441 341 P HA -0.098 nan 4.420 nan 0.000 0.220 341 P C 1.336 178.648 177.300 0.020 0.000 1.148 341 P CA 0.837 63.966 63.100 0.049 0.000 0.803 341 P CB 0.113 31.832 31.700 0.031 0.000 0.782 342 V N -0.387 119.542 119.914 0.024 0.000 2.358 342 V HA -0.271 4.053 4.120 0.340 0.000 0.246 342 V C 2.447 178.596 176.094 0.092 0.000 1.047 342 V CA 1.783 64.087 62.300 0.006 0.000 1.035 342 V CB -1.308 30.378 31.823 -0.228 0.000 0.658 342 V HN 0.138 nan 8.190 nan 0.000 0.452 343 Q N 0.014 119.879 119.800 0.108 0.000 2.030 343 Q HA -0.227 4.317 4.340 0.340 0.000 0.204 343 Q C 2.388 178.465 176.000 0.128 0.000 0.986 343 Q CA 1.726 57.648 55.803 0.198 0.000 0.843 343 Q CB -0.262 28.586 28.738 0.182 0.000 0.904 343 Q HN 0.565 nan 8.270 nan 0.000 0.420 344 K N 0.014 120.464 120.400 0.083 0.000 2.097 344 K HA -0.121 4.403 4.320 0.340 0.000 0.206 344 K C 2.105 178.739 176.600 0.057 0.000 1.049 344 K CA 1.094 57.416 56.287 0.058 0.000 0.933 344 K CB -0.243 32.277 32.500 0.034 0.000 0.717 344 K HN 0.086 nan 8.250 nan 0.000 0.442 345 V N 1.890 121.842 119.914 0.063 0.000 2.358 345 V HA -0.198 4.126 4.120 0.340 0.000 0.246 345 V C 2.228 178.376 176.094 0.091 0.000 1.047 345 V CA 1.375 63.712 62.300 0.063 0.000 1.035 345 V CB -0.249 31.608 31.823 0.056 0.000 0.658 345 V HN 0.240 nan 8.190 nan 0.000 0.452 346 L N -0.635 120.665 121.223 0.129 0.000 2.056 346 L HA -0.179 4.365 4.340 0.340 0.000 0.207 346 L C 2.513 179.442 176.870 0.098 0.000 1.078 346 L CA 1.678 56.602 54.840 0.141 0.000 0.749 346 L CB -0.670 41.506 42.059 0.196 0.000 0.901 346 L HN 0.378 nan 8.230 nan 0.000 0.433 347 E N 0.291 120.543 120.200 0.087 0.000 2.038 347 E HA -0.240 4.315 4.350 0.340 0.000 0.195 347 E C 1.698 178.329 176.600 0.052 0.000 1.000 347 E CA 1.599 58.037 56.400 0.063 0.000 0.803 347 E CB -0.137 29.597 29.700 0.057 0.000 0.750 347 E HN 0.475 nan 8.360 nan 0.000 0.448 348 D N 0.028 120.457 120.400 0.049 0.000 2.264 348 D HA -0.050 4.795 4.640 0.340 0.000 0.208 348 D C 1.416 177.741 176.300 0.042 0.000 0.966 348 D CA 0.673 54.696 54.000 0.039 0.000 0.864 348 D CB -0.046 40.774 40.800 0.033 0.000 0.933 348 D HN -0.030 nan 8.370 nan 0.000 0.499 349 S N 0.196 115.927 115.700 0.052 0.000 2.575 349 S HA -0.037 4.637 4.470 0.340 0.000 0.215 349 S C 0.193 174.822 174.600 0.048 0.000 0.966 349 S CA -0.135 58.096 58.200 0.051 0.000 0.911 349 S CB 0.242 63.479 63.200 0.062 0.000 0.780 349 S HN 0.103 nan 8.310 nan 0.000 0.514 350 D N 1.049 121.477 120.400 0.047 0.000 2.689 350 D HA -0.168 4.677 4.640 0.340 0.000 0.237 350 D C -0.709 175.619 176.300 0.047 0.000 1.148 350 D CA 0.583 54.608 54.000 0.042 0.000 0.656 350 D CB -1.571 39.248 40.800 0.033 0.000 1.050 350 D HN 0.388 nan 8.370 nan 0.000 0.426 351 L N -0.475 120.785 121.223 0.062 0.000 2.333 351 L HA 0.565 5.109 4.340 0.340 0.000 0.263 351 L C 0.747 177.666 176.870 0.082 0.000 1.014 351 L CA -1.146 53.736 54.840 0.071 0.000 0.820 351 L CB 1.933 44.043 42.059 0.085 0.000 1.352 351 L HN -0.234 nan 8.230 nan 0.000 0.421 352 K N 0.694 121.140 120.400 0.076 0.000 2.211 352 K HA 0.409 4.933 4.320 0.340 0.000 0.237 352 K C 0.322 176.992 176.600 0.116 0.000 1.002 352 K CA -0.838 55.492 56.287 0.072 0.000 0.885 352 K CB 1.894 34.416 32.500 0.037 0.000 1.136 352 K HN 0.422 nan 8.250 nan 0.000 0.448 353 K N 0.444 120.907 120.400 0.105 0.000 2.113 353 K HA -0.175 4.349 4.320 0.340 0.000 0.208 353 K C 2.008 178.730 176.600 0.204 0.000 1.047 353 K CA 1.676 58.094 56.287 0.219 0.000 0.928 353 K CB -0.153 32.355 32.500 0.013 0.000 0.716 353 K HN 0.456 nan 8.250 nan 0.000 0.446 354 S N 1.143 116.901 115.700 0.096 0.000 2.419 354 S HA -0.149 4.525 4.470 0.340 0.000 0.235 354 S C 1.113 175.746 174.600 0.055 0.000 1.019 354 S CA 1.317 59.556 58.200 0.064 0.000 0.982 354 S CB -0.237 62.982 63.200 0.032 0.000 0.789 354 S HN 0.209 nan 8.310 nan 0.000 0.490 355 D N 0.804 121.244 120.400 0.066 0.000 2.349 355 D HA 0.079 4.923 4.640 0.340 0.000 0.224 355 D C -0.001 176.321 176.300 0.037 0.000 1.029 355 D CA 0.257 54.285 54.000 0.048 0.000 0.879 355 D CB 0.020 40.851 40.800 0.052 0.000 0.906 355 D HN 0.349 nan 8.370 nan 0.000 0.528 356 I N 1.997 122.589 120.570 0.037 0.000 2.312 356 I HA 0.033 4.407 4.170 0.340 0.000 0.291 356 I C 1.092 177.165 176.117 -0.072 0.000 1.031 356 I CA -0.216 61.064 61.300 -0.033 0.000 1.293 356 I CB 1.211 39.132 38.000 -0.132 0.000 1.403 356 I HN -0.209 nan 8.210 nan 0.000 0.484 357 D N 4.411 124.773 120.400 -0.063 0.000 2.301 357 D HA 0.034 4.878 4.640 0.340 0.000 0.206 357 D C 0.195 176.440 176.300 -0.091 0.000 0.979 357 D CA 0.832 54.795 54.000 -0.061 0.000 0.874 357 D CB 0.970 41.748 40.800 -0.036 0.000 0.968 357 D HN 0.509 nan 8.370 nan 0.000 0.510 358 E N 0.620 120.752 120.200 -0.113 0.000 2.290 358 E HA 0.429 4.984 4.350 0.340 0.000 0.274 358 E C -0.517 175.971 176.600 -0.187 0.000 0.889 358 E CA -0.450 55.870 56.400 -0.133 0.000 0.760 358 E CB 2.890 32.543 29.700 -0.079 0.000 1.206 358 E HN 0.008 nan 8.360 nan 0.000 0.419 359 I N 1.603 122.034 120.570 -0.233 0.000 2.362 359 I HA 0.335 4.709 4.170 0.340 0.000 0.289 359 I C -0.375 175.636 176.117 -0.176 0.000 0.994 359 I CA -1.087 60.070 61.300 -0.240 0.000 1.158 359 I CB 1.704 39.512 38.000 -0.320 0.000 1.315 359 I HN 0.074 nan 8.210 nan 0.000 0.451 360 V N 7.311 127.168 119.914 -0.095 0.000 2.378 360 V HA 0.392 4.716 4.120 0.340 0.000 0.288 360 V C 0.053 176.168 176.094 0.036 0.000 1.016 360 V CA -0.557 61.694 62.300 -0.081 0.000 0.840 360 V CB 1.701 33.513 31.823 -0.019 0.000 0.994 360 V HN 0.503 nan 8.190 nan 0.000 0.431 361 L N 5.712 126.952 121.223 0.028 0.000 2.276 361 L HA 0.651 5.195 4.340 0.340 0.000 0.286 361 L C -0.449 176.514 176.870 0.155 0.000 1.061 361 L CA -0.329 54.586 54.840 0.125 0.000 0.807 361 L CB 1.565 43.659 42.059 0.059 0.000 1.177 361 L HN 0.379 nan 8.230 nan 0.000 0.429 362 V N 1.504 121.534 119.914 0.194 0.000 2.962 362 V HA 0.897 5.221 4.120 0.340 0.000 0.313 362 V C 0.134 176.316 176.094 0.147 0.000 1.099 362 V CA -0.473 61.913 62.300 0.144 0.000 0.971 362 V CB 1.870 33.755 31.823 0.105 0.000 1.028 362 V HN 0.968 nan 8.190 nan 0.000 0.430 363 G N 1.944 110.805 108.800 0.103 0.000 2.785 363 G HA2 0.182 4.346 3.960 0.340 0.000 0.686 363 G HA3 0.182 4.346 3.960 0.340 0.000 0.686 363 G C 0.718 175.670 174.900 0.088 0.000 1.155 363 G CA -0.064 45.094 45.100 0.096 0.000 0.760 363 G HN 1.535 nan 8.290 nan 0.000 0.624 364 G N 0.184 109.016 108.800 0.052 0.000 2.485 364 G HA2 -0.022 4.142 3.960 0.340 0.000 0.221 364 G HA3 -0.022 4.142 3.960 0.340 0.000 0.221 364 G C 1.971 176.909 174.900 0.065 0.000 1.115 364 G CA 2.004 47.115 45.100 0.019 0.000 0.751 364 G HN 1.370 nan 8.290 nan 0.000 0.567 365 S N 0.139 115.915 115.700 0.126 0.000 2.489 365 S HA -0.066 4.608 4.470 0.340 0.000 0.228 365 S C 2.496 177.192 174.600 0.160 0.000 0.995 365 S CA 1.399 59.722 58.200 0.205 0.000 0.934 365 S CB -0.185 63.216 63.200 0.335 0.000 0.771 365 S HN 0.711 nan 8.310 nan 0.000 0.522 366 T N 0.123 114.763 114.554 0.144 0.000 3.113 366 T HA 0.092 4.646 4.350 0.340 0.000 0.263 366 T C 1.413 176.133 174.700 0.034 0.000 1.143 366 T CA 0.284 62.450 62.100 0.109 0.000 1.090 366 T CB -0.240 68.727 68.868 0.164 0.000 0.922 366 T HN 0.281 nan 8.240 nan 0.000 0.521 367 R N 0.429 120.947 120.500 0.030 0.000 2.235 367 R HA 0.259 4.803 4.340 0.340 0.000 0.213 367 R C 0.438 176.722 176.300 -0.027 0.000 1.059 367 R CA 0.300 56.398 56.100 -0.004 0.000 0.997 367 R CB -0.425 29.869 30.300 -0.010 0.000 0.884 367 R HN 0.467 nan 8.270 nan 0.000 0.462 368 I N 2.601 123.155 120.570 -0.026 0.000 2.581 368 I HA -0.003 4.371 4.170 0.340 0.000 0.285 368 I C -1.508 174.540 176.117 -0.115 0.000 1.129 368 I CA -1.618 59.650 61.300 -0.053 0.000 1.397 368 I CB 0.967 38.919 38.000 -0.081 0.000 1.399 368 I HN -0.188 nan 8.210 nan 0.000 0.537 369 P HA -0.223 nan 4.420 nan 0.000 0.216 369 P C 1.522 178.747 177.300 -0.125 0.000 1.153 369 P CA 1.173 64.220 63.100 -0.089 0.000 0.858 369 P CB 0.199 31.861 31.700 -0.063 0.000 0.789 370 K N -0.298 120.001 120.400 -0.167 0.000 2.097 370 K HA -0.096 4.429 4.320 0.340 0.000 0.206 370 K C 1.913 178.316 176.600 -0.329 0.000 1.049 370 K CA 1.281 57.438 56.287 -0.217 0.000 0.933 370 K CB -1.115 31.269 32.500 -0.193 0.000 0.717 370 K HN -0.023 nan 8.250 nan 0.000 0.442 371 I N 1.077 121.369 120.570 -0.463 0.000 2.226 371 I HA -0.252 4.122 4.170 0.340 0.000 0.245 371 I C 2.096 178.053 176.117 -0.266 0.000 1.100 371 I CA 1.478 62.545 61.300 -0.389 0.000 1.374 371 I CB -1.021 36.785 38.000 -0.324 0.000 1.057 371 I HN 0.353 nan 8.210 nan 0.000 0.413 372 Q N -0.026 119.656 119.800 -0.198 0.000 2.124 372 Q HA -0.241 4.303 4.340 0.340 0.000 0.202 372 Q C 2.239 178.162 176.000 -0.129 0.000 0.977 372 Q CA 1.363 57.072 55.803 -0.156 0.000 0.850 372 Q CB -0.197 28.479 28.738 -0.104 0.000 0.901 372 Q HN 0.525 nan 8.270 nan 0.000 0.429 373 Q N 0.703 120.435 119.800 -0.112 0.000 2.050 373 Q HA -0.182 4.362 4.340 0.340 0.000 0.202 373 Q C 2.105 178.064 176.000 -0.069 0.000 0.980 373 Q CA 1.140 56.899 55.803 -0.073 0.000 0.840 373 Q CB -0.051 28.652 28.738 -0.059 0.000 0.898 373 Q HN 0.414 nan 8.270 nan 0.000 0.424 374 L N -0.030 121.132 121.223 -0.101 0.000 2.083 374 L HA -0.196 4.348 4.340 0.340 0.000 0.209 374 L C 2.453 179.283 176.870 -0.067 0.000 1.083 374 L CA 0.826 55.622 54.840 -0.074 0.000 0.752 374 L CB -0.433 41.572 42.059 -0.091 0.000 0.899 374 L HN 0.153 nan 8.230 nan 0.000 0.433 375 V N 0.059 119.874 119.914 -0.166 0.000 2.270 375 V HA -0.297 4.027 4.120 0.340 0.000 0.245 375 V C 2.563 178.718 176.094 0.102 0.000 1.043 375 V CA 1.963 64.173 62.300 -0.151 0.000 1.014 375 V CB -0.525 31.051 31.823 -0.412 0.000 0.645 375 V HN 0.447 nan 8.190 nan 0.000 0.447 376 K N 0.318 120.743 120.400 0.042 0.000 2.020 376 K HA -0.283 4.241 4.320 0.340 0.000 0.212 376 K C 2.102 178.760 176.600 0.097 0.000 1.050 376 K CA 2.321 58.660 56.287 0.086 0.000 0.929 376 K CB -0.237 32.273 32.500 0.017 0.000 0.714 376 K HN 0.562 nan 8.250 nan 0.000 0.443 377 E N -0.297 119.932 120.200 0.048 0.000 2.085 377 E HA -0.220 4.335 4.350 0.340 0.000 0.194 377 E C 1.850 178.457 176.600 0.011 0.000 0.994 377 E CA 1.546 57.962 56.400 0.026 0.000 0.801 377 E CB -0.268 29.441 29.700 0.014 0.000 0.743 377 E HN 0.354 nan 8.360 nan 0.000 0.453 378 F N 0.235 120.102 119.950 -0.140 0.000 2.120 378 F HA -0.197 4.464 4.527 0.223 0.000 0.300 378 F C 1.231 176.787 175.800 -0.408 0.000 1.095 378 F CA 1.273 59.097 58.000 -0.293 0.000 1.249 378 F CB 0.027 38.787 39.000 -0.400 0.000 0.995 378 F HN -0.077 nan 8.300 nan 0.000 0.480 379 F N 1.364 121.372 119.950 0.096 0.000 2.701 379 F HA 0.214 4.723 4.527 -0.030 0.000 0.295 379 F C 0.654 176.428 175.800 -0.043 0.000 1.165 379 F CA -0.108 57.898 58.000 0.009 0.000 1.399 379 F CB -1.510 37.540 39.000 0.084 0.000 0.996 379 F HN 0.011 nan 8.300 nan 0.000 0.513 380 N N 0.292 119.002 118.700 0.016 0.000 2.721 380 N HA -0.230 4.714 4.740 0.340 0.000 0.249 380 N C 1.144 176.671 175.510 0.028 0.000 1.072 380 N CA 0.394 53.441 53.050 -0.004 0.000 0.710 380 N CB -1.118 37.350 38.487 -0.032 0.000 0.993 380 N HN 0.621 nan 8.380 nan 0.000 0.547 381 G N -0.445 108.385 108.800 0.050 0.000 2.176 381 G HA2 -0.354 3.811 3.960 0.340 0.000 0.232 381 G HA3 -0.354 3.811 3.960 0.340 0.000 0.232 381 G C 0.022 174.944 174.900 0.037 0.000 0.986 381 G CA 0.279 45.400 45.100 0.034 0.000 0.643 381 G HN 0.539 nan 8.290 nan 0.000 0.522 382 K N 1.322 121.763 120.400 0.068 0.000 2.447 382 K HA 0.278 4.803 4.320 0.340 0.000 0.281 382 K C 0.202 176.806 176.600 0.005 0.000 1.031 382 K CA -0.093 56.214 56.287 0.033 0.000 1.019 382 K CB 0.296 32.818 32.500 0.037 0.000 0.918 382 K HN 0.178 nan 8.250 nan 0.000 0.476 383 E N 5.011 125.194 120.200 -0.028 0.000 2.338 383 E HA 0.169 4.723 4.350 0.340 0.000 0.272 383 E C -2.135 174.410 176.600 -0.090 0.000 1.029 383 E CA -1.860 54.510 56.400 -0.049 0.000 0.872 383 E CB 0.899 30.570 29.700 -0.048 0.000 1.015 383 E HN 0.545 nan 8.360 nan 0.000 0.417 384 P HA 0.125 nan 4.420 nan 0.000 0.278 384 P C -0.498 176.674 177.300 -0.212 0.000 1.266 384 P CA -0.518 62.484 63.100 -0.163 0.000 0.807 384 P CB 0.574 32.188 31.700 -0.143 0.000 1.094 385 S N -0.250 115.246 115.700 -0.341 0.000 2.566 385 S HA 0.482 5.156 4.470 0.340 0.000 0.280 385 S C 0.669 175.002 174.600 -0.445 0.000 1.343 385 S CA -0.051 57.826 58.200 -0.539 0.000 1.036 385 S CB -0.298 62.248 63.200 -1.090 0.000 0.866 385 S HN 0.747 nan 8.310 nan 0.000 0.526 386 R N -0.363 119.989 120.500 -0.246 0.000 2.698 386 R HA 0.728 5.273 4.340 0.340 0.000 0.275 386 R C 0.626 177.043 176.300 0.196 0.000 1.001 386 R CA -0.433 55.665 56.100 -0.002 0.000 0.896 386 R CB 0.819 31.107 30.300 -0.020 0.000 1.218 386 R HN 1.535 nan 8.270 nan 0.000 0.462 387 G N -0.179 108.733 108.800 0.188 0.000 2.421 387 G HA2 -0.009 4.156 3.960 0.340 0.000 0.188 387 G HA3 -0.009 4.156 3.960 0.340 0.000 0.188 387 G C -0.070 174.834 174.900 0.007 0.000 1.001 387 G CA 0.101 45.264 45.100 0.106 0.000 0.693 387 G HN 0.775 nan 8.290 nan 0.000 0.479 388 I N 1.806 122.361 120.570 -0.026 0.000 2.441 388 I HA 0.340 4.714 4.170 0.340 0.000 0.295 388 I C -0.448 175.639 176.117 -0.050 0.000 0.994 388 I CA -1.174 60.001 61.300 -0.208 0.000 1.144 388 I CB 1.514 39.109 38.000 -0.674 0.000 1.314 388 I HN -0.075 nan 8.210 nan 0.000 0.445 389 N N 7.625 126.301 118.700 -0.040 0.000 2.411 389 N HA 0.017 4.961 4.740 0.340 0.000 0.261 389 N C -1.591 173.922 175.510 0.006 0.000 1.248 389 N CA -0.838 52.208 53.050 -0.006 0.000 0.885 389 N CB 0.721 39.203 38.487 -0.008 0.000 1.062 389 N HN 0.404 nan 8.380 nan 0.000 0.471 390 P HA -0.111 nan 4.420 nan 0.000 0.221 390 P C 0.515 177.841 177.300 0.044 0.000 1.150 390 P CA 1.091 64.228 63.100 0.062 0.000 0.800 390 P CB 0.263 32.009 31.700 0.078 0.000 0.787 391 D N -0.153 120.260 120.400 0.021 0.000 2.363 391 D HA -0.104 4.741 4.640 0.340 0.000 0.220 391 D C 1.164 177.472 176.300 0.013 0.000 0.994 391 D CA 0.630 54.636 54.000 0.011 0.000 0.890 391 D CB -0.474 40.310 40.800 -0.026 0.000 0.906 391 D HN 0.282 nan 8.370 nan 0.000 0.530 392 E N -0.326 119.881 120.200 0.012 0.000 2.539 392 E HA 0.305 4.859 4.350 0.340 0.000 0.215 392 E C 1.795 178.418 176.600 0.038 0.000 0.965 392 E CA 0.208 56.624 56.400 0.026 0.000 1.019 392 E CB 0.628 30.348 29.700 0.033 0.000 1.059 392 E HN 0.243 nan 8.360 nan 0.000 0.496 393 A N 1.073 123.890 122.820 -0.004 0.000 1.933 393 A HA -0.137 4.387 4.320 0.340 0.000 0.218 393 A C 2.348 179.934 177.584 0.003 0.000 1.175 393 A CA 1.108 53.110 52.037 -0.058 0.000 0.628 393 A CB -0.509 18.448 19.000 -0.072 0.000 0.814 393 A HN 0.109 nan 8.150 nan 0.000 0.444 394 V N -0.225 119.695 119.914 0.011 0.000 2.307 394 V HA -0.232 4.092 4.120 0.340 0.000 0.245 394 V C 3.067 179.168 176.094 0.012 0.000 1.045 394 V CA 1.904 64.202 62.300 -0.003 0.000 1.024 394 V CB -1.255 30.553 31.823 -0.024 0.000 0.651 394 V HN 0.609 nan 8.190 nan 0.000 0.449 395 A N -1.020 121.814 122.820 0.024 0.000 1.940 395 A HA -0.287 4.237 4.320 0.340 0.000 0.219 395 A C 2.162 179.775 177.584 0.047 0.000 1.176 395 A CA 2.188 54.236 52.037 0.019 0.000 0.631 395 A CB -0.789 18.217 19.000 0.010 0.000 0.814 395 A HN 0.626 nan 8.150 nan 0.000 0.446 396 Y N 0.701 120.965 120.300 -0.060 0.000 2.114 396 Y HA -0.080 4.677 4.550 0.346 0.000 0.284 396 Y C 2.554 178.425 175.900 -0.048 0.000 1.143 396 Y CA 1.545 59.608 58.100 -0.060 0.000 1.135 396 Y CB -0.888 37.511 38.460 -0.101 0.000 0.980 396 Y HN 0.238 nan 8.280 nan 0.000 0.499 397 G N -0.393 108.536 108.800 0.214 0.000 2.440 397 G HA2 -0.296 3.868 3.960 0.340 0.000 0.218 397 G HA3 -0.296 3.868 3.960 0.340 0.000 0.218 397 G C 1.825 176.746 174.900 0.036 0.000 1.154 397 G CA 1.114 46.280 45.100 0.110 0.000 0.767 397 G HN 0.610 nan 8.290 nan 0.000 0.552 398 A N 1.023 123.850 122.820 0.010 0.000 1.933 398 A HA 0.305 4.830 4.320 0.340 0.000 0.218 398 A C 2.782 180.355 177.584 -0.019 0.000 1.175 398 A CA 2.144 54.173 52.037 -0.014 0.000 0.628 398 A CB -0.652 18.335 19.000 -0.022 0.000 0.814 398 A HN 0.779 nan 8.150 nan 0.000 0.444 399 A N -0.599 122.204 122.820 -0.028 0.000 1.969 399 A HA 0.073 4.597 4.320 0.340 0.000 0.218 399 A C 2.176 179.740 177.584 -0.034 0.000 1.169 399 A CA 1.506 53.519 52.037 -0.040 0.000 0.635 399 A CB -0.792 18.149 19.000 -0.098 0.000 0.810 399 A HN 0.343 nan 8.150 nan 0.000 0.445 400 V N 0.272 120.163 119.914 -0.038 0.000 2.287 400 V HA -0.332 3.992 4.120 0.340 0.000 0.248 400 V C 2.690 178.712 176.094 -0.120 0.000 1.053 400 V CA 2.311 64.575 62.300 -0.061 0.000 1.027 400 V CB -0.818 31.026 31.823 0.035 0.000 0.646 400 V HN 0.632 nan 8.190 nan 0.000 0.447 401 Q N -0.449 119.313 119.800 -0.063 0.000 2.083 401 Q HA -0.096 4.448 4.340 0.340 0.000 0.198 401 Q C 2.449 178.407 176.000 -0.070 0.000 0.969 401 Q CA 1.562 57.327 55.803 -0.062 0.000 0.838 401 Q CB -0.380 28.340 28.738 -0.030 0.000 0.900 401 Q HN 0.660 nan 8.270 nan 0.000 0.436 402 A N 1.199 123.989 122.820 -0.050 0.000 1.972 402 A HA -0.108 4.417 4.320 0.340 0.000 0.219 402 A C 2.267 179.819 177.584 -0.054 0.000 1.169 402 A CA 1.632 53.650 52.037 -0.031 0.000 0.635 402 A CB -0.987 18.011 19.000 -0.004 0.000 0.810 402 A HN 0.466 nan 8.150 nan 0.000 0.446 403 G N -0.681 108.049 108.800 -0.117 0.000 2.402 403 G HA2 -0.080 4.084 3.960 0.340 0.000 0.216 403 G HA3 -0.080 4.084 3.960 0.340 0.000 0.216 403 G C 1.479 176.218 174.900 -0.270 0.000 1.162 403 G CA 1.149 46.109 45.100 -0.232 0.000 0.777 403 G HN 0.311 nan 8.290 nan 0.000 0.539 404 V N 0.855 120.615 119.914 -0.256 0.000 2.427 404 V HA -0.066 4.259 4.120 0.340 0.000 0.248 404 V C 2.825 178.857 176.094 -0.102 0.000 1.051 404 V CA 1.265 63.460 62.300 -0.176 0.000 1.048 404 V CB -0.286 31.452 31.823 -0.141 0.000 0.666 404 V HN 0.333 nan 8.190 nan 0.000 0.456 405 L N -0.571 120.604 121.223 -0.080 0.000 2.313 405 L HA -0.062 4.482 4.340 0.340 0.000 0.214 405 L C 2.506 179.342 176.870 -0.056 0.000 1.119 405 L CA 0.872 55.679 54.840 -0.055 0.000 0.809 405 L CB -0.450 41.588 42.059 -0.035 0.000 0.933 405 L HN 0.274 nan 8.230 nan 0.000 0.449 406 S N -0.652 115.019 115.700 -0.049 0.000 2.368 406 S HA 0.145 4.820 4.470 0.340 0.000 0.224 406 S C 0.912 175.494 174.600 -0.031 0.000 1.029 406 S CA 0.937 59.118 58.200 -0.032 0.000 0.988 406 S CB 0.038 63.243 63.200 0.008 0.000 0.838 406 S HN 0.616 nan 8.310 nan 0.000 0.462 407 G N 0.000 108.782 108.800 -0.029 0.000 5.446 407 G HA2 0.000 4.164 3.960 0.340 0.000 0.244 407 G HA3 0.000 4.164 3.960 0.340 0.000 0.244 407 G CA 0.000 45.088 45.100 -0.020 0.000 0.502 407 G HN 0.000 nan 8.290 nan 0.000 0.925