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 3l75_1_B DATA FIRST_RESID 19 DATA SEQUENCE PGAEDLEITK LPNGLIIASL ENFSPASRIG VFIKAGSRYE TTANLGTAHL DATA SEQUENCE LRLASPLTTK GASSFRITRG IEAVGGSLSV YSTREKMTYC VECLRDHVDT DATA SEQUENCE VMEYLLNVTT APEFRPWEVT DLQPQLKVDK AVAFQSPQVG VLENLHAAAY DATA SEQUENCE KTALANPLYC PDYRIGKITS EQLHHFVQNN FTSARMALVG IGVKHSDLKQ DATA SEQUENCE VAEQFLNIRS GAGTSSAKAT YWGGEIREQN GHSLVHAAVV TEGAAVGSAE DATA SEQUENCE ANAFSVLQHV LGAGPLIKRG SSVTSKLYQG VAKATTQPFD ASAFNVNYSD DATA SEQUENCE SGLFGFYTIS QAAHAGEVIR AAMNQLKAAA QGGVTEEDVT KAKNQLKATY DATA SEQUENCE LMSVETAQGL LNEIGSEALL SGTHTAPSVV AQKIDSVTSA DVVNAAKKFV DATA SEQUENCE SGKKSMAASG DLGSTPFLDE L VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 19 P HA 0.000 nan 4.420 nan 0.000 0.216 19 P C 0.000 177.381 177.300 0.136 0.000 1.155 19 P CA 0.000 63.032 63.100 -0.113 0.000 0.800 19 P CB 0.000 31.547 31.700 -0.255 0.000 0.726 20 G N 0.751 109.612 108.800 0.101 0.000 3.234 20 G HA2 0.358 4.318 3.960 0.000 0.000 0.221 20 G HA3 0.358 4.318 3.960 0.000 0.000 0.221 20 G C 0.623 175.591 174.900 0.114 0.000 1.229 20 G CA 0.354 45.546 45.100 0.153 0.000 0.909 20 G HN 0.575 nan 8.290 nan 0.000 0.510 21 A N 0.287 123.178 122.820 0.117 0.000 3.201 21 A HA 0.613 4.933 4.320 0.000 0.000 0.312 21 A C 0.028 177.659 177.584 0.078 0.000 1.011 21 A CA -0.455 51.627 52.037 0.074 0.000 0.987 21 A CB 0.327 19.357 19.000 0.050 0.000 1.060 21 A HN 0.275 nan 8.150 nan 0.000 0.505 22 E N 0.527 120.775 120.200 0.080 0.000 2.280 22 E HA 0.411 4.761 4.350 0.000 0.000 0.261 22 E C -0.667 175.921 176.600 -0.019 0.000 1.088 22 E CA -0.325 56.095 56.400 0.033 0.000 0.915 22 E CB 0.710 30.391 29.700 -0.032 0.000 1.141 22 E HN 0.430 nan 8.360 nan 0.000 0.433 23 D N 0.805 121.177 120.400 -0.047 0.000 2.268 23 D HA 0.191 4.832 4.640 0.000 0.000 0.249 23 D C -0.696 175.533 176.300 -0.117 0.000 1.008 23 D CA -0.483 53.472 54.000 -0.075 0.000 0.939 23 D CB 1.309 42.063 40.800 -0.076 0.000 1.170 23 D HN 0.217 nan 8.370 nan 0.000 0.468 24 L N 1.943 123.074 121.223 -0.152 0.000 2.556 24 L HA 0.219 4.559 4.340 0.000 0.000 0.245 24 L C 0.306 177.045 176.870 -0.219 0.000 1.174 24 L CA -0.229 54.488 54.840 -0.206 0.000 1.117 24 L CB -0.544 41.307 42.059 -0.346 0.000 1.409 24 L HN 0.223 nan 8.230 nan 0.000 0.411 25 E N 2.840 122.881 120.200 -0.266 0.000 2.470 25 E HA 0.169 4.519 4.350 0.000 0.000 0.258 25 E C -0.167 176.202 176.600 -0.386 0.000 1.295 25 E CA 0.178 56.273 56.400 -0.508 0.000 1.032 25 E CB 1.076 30.127 29.700 -1.081 0.000 0.980 25 E HN 0.572 nan 8.360 nan 0.000 0.500 26 I N 0.637 120.980 120.570 -0.379 0.000 2.426 26 I HA 0.021 4.191 4.170 0.000 0.000 0.238 26 I C -0.832 175.345 176.117 0.100 0.000 1.375 26 I CA -0.064 61.267 61.300 0.052 0.000 1.312 26 I CB 0.277 38.278 38.000 0.002 0.000 1.702 26 I HN 0.414 nan 8.210 nan 0.000 0.421 27 T N 4.366 119.097 114.554 0.295 0.000 2.729 27 T HA 0.274 4.624 4.350 0.000 0.000 0.298 27 T C 0.062 174.818 174.700 0.093 0.000 1.013 27 T CA -0.401 61.811 62.100 0.186 0.000 0.957 27 T CB 0.730 69.731 68.868 0.221 0.000 1.130 27 T HN 0.556 nan 8.240 nan 0.000 0.526 28 K N 1.045 121.481 120.400 0.060 0.000 3.072 28 K HA 0.236 4.556 4.320 0.000 0.000 0.216 28 K C -0.567 176.049 176.600 0.026 0.000 1.253 28 K CA -0.231 56.078 56.287 0.036 0.000 0.891 28 K CB -0.195 32.323 32.500 0.030 0.000 1.224 28 K HN 0.486 nan 8.250 nan 0.000 0.570 29 L N 2.644 123.880 121.223 0.022 0.000 2.552 29 L HA -0.113 4.227 4.340 0.000 0.000 0.315 29 L C -0.849 176.028 176.870 0.013 0.000 1.301 29 L CA -0.576 54.274 54.840 0.015 0.000 0.840 29 L CB 0.049 42.114 42.059 0.011 0.000 1.067 29 L HN 0.460 nan 8.230 nan 0.000 0.558 30 P HA -0.199 nan 4.420 nan 0.000 0.215 30 P C 0.774 178.079 177.300 0.007 0.000 1.153 30 P CA 2.046 65.150 63.100 0.008 0.000 0.853 30 P CB -0.326 31.377 31.700 0.005 0.000 0.788 31 N N -1.047 117.657 118.700 0.006 0.000 2.609 31 N HA -0.022 4.718 4.740 0.000 0.000 0.190 31 N C 1.276 176.791 175.510 0.008 0.000 1.157 31 N CA 0.785 53.839 53.050 0.006 0.000 0.918 31 N CB -0.501 37.989 38.487 0.005 0.000 0.978 31 N HN 0.196 nan 8.380 nan 0.000 0.448 32 G N 0.208 109.014 108.800 0.010 0.000 2.179 32 G HA2 -0.248 3.712 3.960 0.000 0.000 0.220 32 G HA3 -0.248 3.712 3.960 0.000 0.000 0.220 32 G C -0.173 174.734 174.900 0.011 0.000 0.990 32 G CA 0.026 45.133 45.100 0.011 0.000 0.646 32 G HN 0.341 nan 8.290 nan 0.000 0.517 33 L N 2.302 123.531 121.223 0.011 0.000 2.418 33 L HA 0.614 4.954 4.340 0.000 0.000 0.274 33 L C 0.578 177.456 176.870 0.014 0.000 1.135 33 L CA -0.308 54.539 54.840 0.011 0.000 0.870 33 L CB 0.219 42.284 42.059 0.011 0.000 1.154 33 L HN 0.203 nan 8.230 nan 0.000 0.462 34 I N 6.403 126.981 120.570 0.014 0.000 2.440 34 I HA 0.285 4.455 4.170 0.000 0.000 0.294 34 I C -0.211 175.915 176.117 0.016 0.000 0.995 34 I CA -0.224 61.086 61.300 0.017 0.000 1.306 34 I CB 1.008 39.014 38.000 0.010 0.000 1.407 34 I HN 0.514 nan 8.210 nan 0.000 0.501 35 I N 5.942 126.528 120.570 0.027 0.000 2.448 35 I HA 0.455 4.625 4.170 0.000 0.000 0.281 35 I C -0.264 175.904 176.117 0.086 0.000 1.027 35 I CA -0.347 60.957 61.300 0.007 0.000 1.111 35 I CB 1.527 39.486 38.000 -0.069 0.000 1.236 35 I HN 0.567 nan 8.210 nan 0.000 0.452 36 A N 4.858 127.712 122.820 0.056 0.000 2.303 36 A HA 0.858 5.178 4.320 0.000 0.000 0.320 36 A C -0.121 177.509 177.584 0.076 0.000 1.192 36 A CA -0.377 51.716 52.037 0.093 0.000 0.821 36 A CB 1.330 20.328 19.000 -0.004 0.000 1.188 36 A HN 0.685 nan 8.150 nan 0.000 0.492 37 S N 1.500 117.304 115.700 0.174 0.000 2.740 37 S HA 0.898 5.368 4.470 0.000 0.000 0.300 37 S C -1.130 173.485 174.600 0.025 0.000 1.147 37 S CA -0.628 57.631 58.200 0.099 0.000 0.871 37 S CB 1.592 64.867 63.200 0.125 0.000 1.173 37 S HN 2.074 nan 8.310 nan 0.000 0.510 38 L N 0.574 121.781 121.223 -0.026 0.000 2.735 38 L HA 0.713 5.053 4.340 0.000 0.000 0.258 38 L C -1.819 174.974 176.870 -0.128 0.000 0.920 38 L CA -0.216 54.573 54.840 -0.085 0.000 0.958 38 L CB 1.855 43.857 42.059 -0.095 0.000 1.499 38 L HN 0.985 nan 8.230 nan 0.000 0.441 39 E N 2.485 122.563 120.200 -0.204 0.000 2.092 39 E HA 0.466 4.816 4.350 0.000 0.000 0.271 39 E C -0.430 175.918 176.600 -0.419 0.000 0.919 39 E CA -0.183 55.991 56.400 -0.377 0.000 0.760 39 E CB 0.784 30.149 29.700 -0.558 0.000 1.106 39 E HN 0.610 nan 8.360 nan 0.000 0.408 40 N N 4.163 122.695 118.700 -0.280 0.000 2.204 40 N HA 0.082 4.822 4.740 0.000 0.000 0.219 40 N C -0.325 175.203 175.510 0.029 0.000 1.151 40 N CA -0.432 52.557 53.050 -0.102 0.000 0.867 40 N CB -0.563 37.906 38.487 -0.030 0.000 1.043 40 N HN 0.533 nan 8.380 nan 0.000 0.516 41 F N -0.725 119.224 119.950 -0.001 0.000 3.093 41 F HA -0.307 4.220 4.527 0.000 0.000 0.283 41 F C 0.747 176.546 175.800 -0.001 0.000 0.848 41 F CA 0.654 58.653 58.000 -0.002 0.000 1.059 41 F CB -2.106 36.892 39.000 -0.003 0.000 1.191 41 F HN 0.167 nan 8.300 nan 0.000 0.514 42 S N 1.910 117.669 115.700 0.098 0.000 2.562 42 S HA 0.205 4.675 4.470 0.000 0.000 0.281 42 S C -0.311 174.326 174.600 0.061 0.000 1.333 42 S CA -0.781 57.461 58.200 0.070 0.000 1.052 42 S CB 1.071 64.292 63.200 0.035 0.000 0.884 42 S HN 0.078 nan 8.310 nan 0.000 0.506 43 P HA 0.083 nan 4.420 nan 0.000 0.231 43 P C -0.120 177.201 177.300 0.035 0.000 1.158 43 P CA 0.516 63.643 63.100 0.044 0.000 0.763 43 P CB -0.095 31.628 31.700 0.038 0.000 0.805 44 A N -0.416 122.424 122.820 0.033 0.000 2.331 44 A HA 0.591 4.912 4.320 0.000 0.000 0.320 44 A C -0.052 177.546 177.584 0.023 0.000 1.138 44 A CA -0.368 51.688 52.037 0.032 0.000 0.790 44 A CB 1.187 20.207 19.000 0.033 0.000 1.206 44 A HN -0.042 nan 8.150 nan 0.000 0.470 45 S N 0.761 116.476 115.700 0.025 0.000 2.608 45 S HA 0.725 5.195 4.470 0.000 0.000 0.291 45 S C 0.001 174.619 174.600 0.029 0.000 1.146 45 S CA -0.667 57.543 58.200 0.017 0.000 1.043 45 S CB 1.311 64.517 63.200 0.011 0.000 1.037 45 S HN 0.686 nan 8.310 nan 0.000 0.520 46 R N 2.313 122.831 120.500 0.030 0.000 2.680 46 R HA 0.415 4.755 4.340 0.000 0.000 0.278 46 R C -1.432 174.904 176.300 0.059 0.000 1.582 46 R CA -0.210 55.917 56.100 0.045 0.000 1.177 46 R CB 0.075 30.401 30.300 0.044 0.000 1.232 46 R HN 0.633 nan 8.270 nan 0.000 0.528 47 I N 1.992 122.598 120.570 0.059 0.000 2.612 47 I HA 0.596 4.766 4.170 0.000 0.000 0.295 47 I C 0.770 176.944 176.117 0.095 0.000 1.011 47 I CA -0.436 60.907 61.300 0.072 0.000 1.326 47 I CB 1.861 39.888 38.000 0.044 0.000 1.427 47 I HN 0.681 nan 8.210 nan 0.000 0.537 48 G N 3.061 111.943 108.800 0.137 0.000 2.704 48 G HA2 0.582 4.542 3.960 0.000 0.000 0.293 48 G HA3 0.582 4.542 3.960 0.000 0.000 0.293 48 G C -1.814 173.174 174.900 0.147 0.000 1.421 48 G CA -0.379 44.783 45.100 0.103 0.000 0.870 48 G HN 0.311 nan 8.290 nan 0.000 0.492 49 V N 1.554 121.490 119.914 0.037 0.000 2.305 49 V HA 0.398 4.518 4.120 0.000 0.000 0.275 49 V C -0.831 175.264 176.094 0.001 0.000 1.020 49 V CA -0.633 61.706 62.300 0.066 0.000 0.811 49 V CB 0.244 32.051 31.823 -0.026 0.000 1.031 49 V HN 0.508 nan 8.190 nan 0.000 0.439 50 F N 5.045 124.995 119.950 0.001 0.000 2.389 50 F HA 0.635 5.162 4.527 0.000 0.000 0.337 50 F C 0.417 176.173 175.800 -0.073 0.000 1.112 50 F CA -0.505 57.493 58.000 -0.002 0.000 1.192 50 F CB 0.804 39.810 39.000 0.009 0.000 1.185 50 F HN 0.223 nan 8.300 nan 0.000 0.552 51 I N 1.605 122.205 120.570 0.049 0.000 2.827 51 I HA 0.236 4.406 4.170 0.000 0.000 0.298 51 I C -0.834 175.252 176.117 -0.052 0.000 1.235 51 I CA -1.108 60.126 61.300 -0.109 0.000 1.021 51 I CB 2.516 40.259 38.000 -0.428 0.000 1.259 51 I HN 0.396 nan 8.210 nan 0.000 0.427 52 K N 4.536 124.890 120.400 -0.076 0.000 2.142 52 K HA 0.664 4.985 4.320 0.000 0.000 0.250 52 K C -0.501 175.960 176.600 -0.231 0.000 1.148 52 K CA -0.115 56.150 56.287 -0.037 0.000 1.040 52 K CB 0.662 33.168 32.500 0.010 0.000 1.569 52 K HN 0.644 nan 8.250 nan 0.000 0.361 53 A N 1.150 123.901 122.820 -0.115 0.000 2.569 53 A HA 0.942 5.262 4.320 0.000 0.000 0.290 53 A C -0.408 177.310 177.584 0.224 0.000 1.136 53 A CA -0.407 51.556 52.037 -0.123 0.000 0.710 53 A CB 2.015 21.099 19.000 0.141 0.000 1.303 53 A HN 0.577 nan 8.150 nan 0.000 0.413 54 G N -1.333 107.743 108.800 0.461 0.000 2.356 54 G HA2 0.508 4.468 3.960 0.000 0.000 0.300 54 G HA3 0.508 4.468 3.960 0.000 0.000 0.300 54 G C 0.535 175.679 174.900 0.407 0.000 1.331 54 G CA 0.658 45.985 45.100 0.378 0.000 0.905 54 G HN 1.884 nan 8.290 nan 0.000 0.587 55 S N -0.477 115.326 115.700 0.173 0.000 2.469 55 S HA -0.144 4.326 4.470 0.000 0.000 0.238 55 S C 2.014 176.688 174.600 0.124 0.000 0.998 55 S CA 1.522 59.787 58.200 0.107 0.000 0.957 55 S CB -0.168 63.032 63.200 -0.001 0.000 0.764 55 S HN 0.810 nan 8.310 nan 0.000 0.514 56 R N 0.428 121.003 120.500 0.126 0.000 2.096 56 R HA -0.105 4.235 4.340 0.000 0.000 0.235 56 R C 1.040 177.277 176.300 -0.104 0.000 1.127 56 R CA 1.466 57.532 56.100 -0.058 0.000 0.968 56 R CB -0.340 29.861 30.300 -0.164 0.000 0.861 56 R HN 0.557 nan 8.270 nan 0.000 0.440 57 Y N 0.879 121.252 120.300 0.122 0.000 2.490 57 Y HA 0.207 4.757 4.550 0.000 0.000 0.281 57 Y C 0.142 176.157 175.900 0.192 0.000 1.174 57 Y CA -0.045 58.126 58.100 0.118 0.000 1.295 57 Y CB 0.071 38.561 38.460 0.051 0.000 1.062 57 Y HN 0.065 nan 8.280 nan 0.000 0.522 58 E N 0.135 120.528 120.200 0.323 0.000 2.318 58 E HA 0.331 4.681 4.350 0.000 0.000 0.265 58 E C 0.352 177.035 176.600 0.138 0.000 1.069 58 E CA -0.167 56.387 56.400 0.256 0.000 0.893 58 E CB 1.041 30.840 29.700 0.164 0.000 1.076 58 E HN 0.167 nan 8.360 nan 0.000 0.414 59 T N -2.399 112.226 114.554 0.119 0.000 2.858 59 T HA 0.167 4.517 4.350 0.000 0.000 0.285 59 T C 1.093 175.839 174.700 0.076 0.000 1.052 59 T CA -0.529 61.619 62.100 0.080 0.000 1.009 59 T CB 1.332 70.245 68.868 0.074 0.000 1.241 59 T HN 0.353 nan 8.240 nan 0.000 0.542 60 T N 0.301 114.896 114.554 0.068 0.000 2.653 60 T HA -0.193 4.157 4.350 0.000 0.000 0.268 60 T C 2.187 176.946 174.700 0.098 0.000 1.035 60 T CA 2.564 64.715 62.100 0.085 0.000 1.154 60 T CB -1.196 67.712 68.868 0.067 0.000 0.862 60 T HN 0.827 nan 8.240 nan 0.000 0.441 61 A N 2.153 125.022 122.820 0.081 0.000 1.978 61 A HA -0.103 4.217 4.320 0.000 0.000 0.220 61 A C 1.744 179.366 177.584 0.064 0.000 1.170 61 A CA 1.946 54.030 52.037 0.077 0.000 0.636 61 A CB -0.393 18.649 19.000 0.070 0.000 0.810 61 A HN 0.791 nan 8.150 nan 0.000 0.448 62 N N -0.493 118.245 118.700 0.063 0.000 2.351 62 N HA 0.202 4.942 4.740 0.000 0.000 0.254 62 N C -0.343 175.163 175.510 -0.008 0.000 1.241 62 N CA -0.378 52.691 53.050 0.032 0.000 0.883 62 N CB -0.726 37.807 38.487 0.077 0.000 1.202 62 N HN 0.351 nan 8.380 nan 0.000 0.512 63 L N 0.486 121.705 121.223 -0.006 0.000 2.605 63 L HA 0.044 4.384 4.340 0.000 0.000 0.296 63 L C 1.633 178.439 176.870 -0.108 0.000 1.255 63 L CA 1.523 56.340 54.840 -0.038 0.000 0.879 63 L CB 0.004 42.043 42.059 -0.033 0.000 1.124 63 L HN 0.544 nan 8.230 nan 0.000 0.507 64 G N 1.065 109.810 108.800 -0.092 0.000 2.245 64 G HA2 -0.399 3.561 3.960 0.000 0.000 0.264 64 G HA3 -0.399 3.561 3.960 0.000 0.000 0.264 64 G C 1.007 175.803 174.900 -0.173 0.000 0.985 64 G CA 0.898 45.936 45.100 -0.103 0.000 0.625 64 G HN 0.732 nan 8.290 nan 0.000 0.536 65 T N 0.143 114.559 114.554 -0.229 0.000 2.803 65 T HA 0.137 4.487 4.350 0.000 0.000 0.269 65 T C 2.639 177.030 174.700 -0.515 0.000 1.052 65 T CA 2.678 64.569 62.100 -0.349 0.000 1.136 65 T CB -0.419 68.260 68.868 -0.315 0.000 0.864 65 T HN 1.359 nan 8.240 nan 0.000 0.467 66 A N -0.252 122.240 122.820 -0.546 0.000 1.929 66 A HA -0.024 4.297 4.320 0.000 0.000 0.216 66 A C 2.090 179.545 177.584 -0.215 0.000 1.176 66 A CA 1.844 53.557 52.037 -0.539 0.000 0.628 66 A CB -1.035 17.750 19.000 -0.359 0.000 0.816 66 A HN 0.862 nan 8.150 nan 0.000 0.444 67 H N -1.017 117.894 119.070 -0.264 0.000 2.293 67 H HA -0.137 4.419 4.556 0.000 0.000 0.300 67 H C 2.038 177.250 175.328 -0.193 0.000 1.082 67 H CA 1.503 57.424 56.048 -0.211 0.000 1.308 67 H CB -0.082 29.578 29.762 -0.170 0.000 1.375 67 H HN 0.339 nan 8.280 nan 0.000 0.495 68 L N 0.934 122.032 121.223 -0.208 0.000 2.042 68 L HA -0.154 4.186 4.340 0.000 0.000 0.210 68 L C 2.361 179.096 176.870 -0.225 0.000 1.076 68 L CA 1.271 55.937 54.840 -0.290 0.000 0.749 68 L CB -0.909 40.953 42.059 -0.328 0.000 0.893 68 L HN 0.410 nan 8.230 nan 0.000 0.432 69 L N -0.191 120.881 121.223 -0.251 0.000 2.127 69 L HA -0.210 4.130 4.340 0.000 0.000 0.211 69 L C 2.685 179.537 176.870 -0.030 0.000 1.089 69 L CA 1.961 56.688 54.840 -0.189 0.000 0.757 69 L CB -0.814 41.115 42.059 -0.217 0.000 0.899 69 L HN 0.403 nan 8.230 nan 0.000 0.434 70 R N -0.807 119.664 120.500 -0.048 0.000 2.075 70 R HA -0.097 4.243 4.340 0.000 0.000 0.232 70 R C 2.139 178.393 176.300 -0.078 0.000 1.126 70 R CA 1.640 57.696 56.100 -0.073 0.000 0.963 70 R CB -0.258 30.002 30.300 -0.066 0.000 0.858 70 R HN 0.475 nan 8.270 nan 0.000 0.435 71 L N 0.011 121.205 121.223 -0.048 0.000 2.395 71 L HA 0.091 4.431 4.340 0.000 0.000 0.218 71 L C 2.171 179.013 176.870 -0.046 0.000 1.130 71 L CA 0.568 55.377 54.840 -0.053 0.000 0.826 71 L CB -0.222 41.797 42.059 -0.067 0.000 0.941 71 L HN 0.269 nan 8.230 nan 0.000 0.451 72 A N 0.067 122.866 122.820 -0.035 0.000 2.235 72 A HA -0.055 4.265 4.320 0.000 0.000 0.208 72 A C 2.355 180.000 177.584 0.102 0.000 1.172 72 A CA 0.925 52.974 52.037 0.021 0.000 0.786 72 A CB -0.367 18.634 19.000 0.002 0.000 0.804 72 A HN 0.474 nan 8.150 nan 0.000 0.479 73 S N 1.339 117.088 115.700 0.083 0.000 2.407 73 S HA -0.131 4.339 4.470 0.000 0.000 0.235 73 S C -0.267 174.382 174.600 0.081 0.000 1.036 73 S CA 1.519 59.792 58.200 0.123 0.000 1.013 73 S CB -1.423 61.797 63.200 0.033 0.000 0.820 73 S HN 0.632 nan 8.310 nan 0.000 0.476 74 P HA 0.308 nan 4.420 nan 0.000 0.255 74 P C 0.271 177.585 177.300 0.023 0.000 1.248 74 P CA -0.060 63.046 63.100 0.010 0.000 0.807 74 P CB -0.045 31.645 31.700 -0.016 0.000 1.150 75 L N 0.654 121.903 121.223 0.043 0.000 2.472 75 L HA 0.153 4.493 4.340 0.000 0.000 0.260 75 L C 1.394 178.277 176.870 0.023 0.000 1.209 75 L CA -0.270 54.592 54.840 0.036 0.000 0.817 75 L CB -0.056 42.036 42.059 0.056 0.000 1.106 75 L HN -0.023 nan 8.230 nan 0.000 0.479 76 T N -1.324 113.240 114.554 0.016 0.000 2.930 76 T HA 0.281 4.631 4.350 0.000 0.000 0.306 76 T C 0.109 174.792 174.700 -0.028 0.000 1.045 76 T CA -0.555 61.557 62.100 0.021 0.000 1.134 76 T CB 0.745 69.645 68.868 0.052 0.000 0.961 76 T HN 0.778 nan 8.240 nan 0.000 0.545 77 T N 0.654 115.204 114.554 -0.006 0.000 2.905 77 T HA 0.480 4.830 4.350 0.000 0.000 0.283 77 T C 0.999 175.694 174.700 -0.008 0.000 1.031 77 T CA -1.195 60.881 62.100 -0.039 0.000 1.002 77 T CB 1.373 70.232 68.868 -0.015 0.000 1.200 77 T HN 0.578 nan 8.240 nan 0.000 0.560 78 K N -0.238 120.151 120.400 -0.018 0.000 2.283 78 K HA 0.087 4.407 4.320 0.000 0.000 0.202 78 K C 2.034 178.649 176.600 0.025 0.000 1.048 78 K CA 1.119 57.408 56.287 0.004 0.000 0.948 78 K CB -0.303 32.194 32.500 -0.005 0.000 0.742 78 K HN 0.752 nan 8.250 nan 0.000 0.458 79 G N 0.130 108.948 108.800 0.031 0.000 2.724 79 G HA2 0.266 4.226 3.960 0.000 0.000 0.205 79 G HA3 0.266 4.226 3.960 0.000 0.000 0.205 79 G C -0.020 174.921 174.900 0.068 0.000 1.112 79 G CA 0.196 45.321 45.100 0.041 0.000 0.793 79 G HN 0.270 nan 8.290 nan 0.000 0.526 80 A N 0.288 123.165 122.820 0.095 0.000 2.435 80 A HA 0.724 5.044 4.320 0.000 0.000 0.304 80 A C 0.053 177.712 177.584 0.125 0.000 1.064 80 A CA -0.067 52.062 52.037 0.154 0.000 0.727 80 A CB 1.424 20.596 19.000 0.288 0.000 1.284 80 A HN 0.712 nan 8.150 nan 0.000 0.415 81 S N 0.673 116.457 115.700 0.140 0.000 2.632 81 S HA 0.399 4.869 4.470 0.000 0.000 0.271 81 S C 1.247 175.919 174.600 0.119 0.000 1.260 81 S CA 0.314 58.597 58.200 0.137 0.000 1.010 81 S CB 1.397 64.706 63.200 0.182 0.000 0.965 81 S HN 1.264 nan 8.310 nan 0.000 0.534 82 S N 0.681 116.451 115.700 0.117 0.000 2.380 82 S HA -0.186 4.285 4.470 0.000 0.000 0.229 82 S C 1.436 176.089 174.600 0.087 0.000 1.043 82 S CA 1.813 60.065 58.200 0.087 0.000 1.038 82 S CB -0.950 62.313 63.200 0.105 0.000 0.872 82 S HN 0.722 nan 8.310 nan 0.000 0.456 83 F N 2.213 122.164 119.950 0.003 0.000 2.046 83 F HA -0.023 4.504 4.527 0.000 0.000 0.297 83 F C 2.499 178.274 175.800 -0.041 0.000 1.123 83 F CA 2.157 60.150 58.000 -0.011 0.000 1.199 83 F CB -0.665 38.340 39.000 0.009 0.000 0.972 83 F HN 0.123 nan 8.300 nan 0.000 0.474 84 R N 0.401 120.851 120.500 -0.083 0.000 2.115 84 R HA -0.100 4.240 4.340 0.000 0.000 0.230 84 R C 2.332 178.410 176.300 -0.370 0.000 1.111 84 R CA 1.558 57.534 56.100 -0.207 0.000 0.976 84 R CB -0.389 29.960 30.300 0.082 0.000 0.870 84 R HN 0.446 nan 8.270 nan 0.000 0.445 85 I N -0.180 120.209 120.570 -0.303 0.000 2.127 85 I HA -0.300 3.870 4.170 0.000 0.000 0.241 85 I C 1.973 177.737 176.117 -0.589 0.000 1.075 85 I CA 1.740 62.720 61.300 -0.534 0.000 1.334 85 I CB -0.450 37.435 38.000 -0.192 0.000 1.040 85 I HN 0.237 nan 8.210 nan 0.000 0.405 86 T N 0.326 114.657 114.554 -0.372 0.000 2.701 86 T HA -0.092 4.258 4.350 0.000 0.000 0.263 86 T C 2.068 176.546 174.700 -0.370 0.000 1.040 86 T CA 0.898 62.810 62.100 -0.312 0.000 1.147 86 T CB -0.154 68.589 68.868 -0.209 0.000 0.865 86 T HN 0.155 nan 8.240 nan 0.000 0.426 87 R N 0.983 121.189 120.500 -0.490 0.000 2.081 87 R HA 0.023 4.363 4.340 0.000 0.000 0.235 87 R C 2.793 178.884 176.300 -0.347 0.000 1.131 87 R CA 1.504 57.326 56.100 -0.465 0.000 0.960 87 R CB -1.473 28.381 30.300 -0.744 0.000 0.856 87 R HN 0.513 nan 8.270 nan 0.000 0.436 88 G N 1.283 109.837 108.800 -0.409 0.000 2.480 88 G HA2 -0.239 3.721 3.960 0.000 0.000 0.216 88 G HA3 -0.239 3.721 3.960 0.000 0.000 0.216 88 G C 1.658 176.424 174.900 -0.223 0.000 1.200 88 G CA 0.809 45.743 45.100 -0.277 0.000 0.782 88 G HN 0.258 nan 8.290 nan 0.000 0.554 89 I N 0.523 120.863 120.570 -0.382 0.000 2.226 89 I HA -0.152 4.018 4.170 0.000 0.000 0.245 89 I C 2.793 178.824 176.117 -0.143 0.000 1.100 89 I CA 1.267 62.452 61.300 -0.191 0.000 1.374 89 I CB -0.256 37.621 38.000 -0.204 0.000 1.057 89 I HN 0.280 nan 8.210 nan 0.000 0.413 90 E N 0.829 120.926 120.200 -0.171 0.000 2.150 90 E HA -0.190 4.160 4.350 0.000 0.000 0.193 90 E C 2.344 178.872 176.600 -0.120 0.000 0.985 90 E CA 1.056 57.378 56.400 -0.130 0.000 0.814 90 E CB -0.155 29.466 29.700 -0.132 0.000 0.752 90 E HN 0.507 nan 8.360 nan 0.000 0.466 91 A N 1.275 124.014 122.820 -0.135 0.000 1.986 91 A HA -0.162 4.158 4.320 0.000 0.000 0.220 91 A C 2.095 179.588 177.584 -0.152 0.000 1.171 91 A CA 1.685 53.651 52.037 -0.119 0.000 0.640 91 A CB -0.435 18.504 19.000 -0.103 0.000 0.811 91 A HN 0.219 nan 8.150 nan 0.000 0.451 92 V N -4.379 115.418 119.914 -0.195 0.000 2.887 92 V HA 0.623 4.743 4.120 0.000 0.000 0.370 92 V C 0.965 176.946 176.094 -0.188 0.000 1.322 92 V CA 0.051 62.148 62.300 -0.339 0.000 1.267 92 V CB -0.896 30.559 31.823 -0.614 0.000 1.344 92 V HN 1.339 nan 8.190 nan 0.000 0.573 93 G N 0.312 109.047 108.800 -0.107 0.000 2.337 93 G HA2 -0.200 3.760 3.960 0.000 0.000 0.290 93 G HA3 -0.200 3.760 3.960 0.000 0.000 0.290 93 G C 0.626 175.509 174.900 -0.030 0.000 1.003 93 G CA 0.564 45.633 45.100 -0.051 0.000 0.825 93 G HN 1.398 nan 8.290 nan 0.000 0.509 94 G N -0.972 107.803 108.800 -0.042 0.000 2.557 94 G HA2 0.797 4.757 3.960 0.000 0.000 0.292 94 G HA3 0.797 4.757 3.960 0.000 0.000 0.292 94 G C 0.204 175.093 174.900 -0.018 0.000 1.237 94 G CA 0.592 45.686 45.100 -0.011 0.000 0.978 94 G HN 1.639 nan 8.290 nan 0.000 0.498 95 S N -1.727 113.973 115.700 -0.000 0.000 2.588 95 S HA 0.696 5.166 4.470 0.000 0.000 0.275 95 S C -1.437 173.165 174.600 0.003 0.000 1.130 95 S CA -0.789 57.406 58.200 -0.008 0.000 0.855 95 S CB 2.010 65.213 63.200 0.005 0.000 1.116 95 S HN 1.236 nan 8.310 nan 0.000 0.472 96 L N 1.669 122.882 121.223 -0.017 0.000 2.476 96 L HA 0.835 5.175 4.340 0.000 0.000 0.269 96 L C -0.797 176.040 176.870 -0.056 0.000 0.965 96 L CA 0.192 55.026 54.840 -0.009 0.000 0.845 96 L CB 1.766 43.820 42.059 -0.008 0.000 1.259 96 L HN 1.141 nan 8.230 nan 0.000 0.403 97 S N 2.988 118.645 115.700 -0.072 0.000 2.697 97 S HA 0.949 5.419 4.470 0.000 0.000 0.289 97 S C -1.227 173.189 174.600 -0.307 0.000 1.149 97 S CA -0.801 57.264 58.200 -0.225 0.000 0.850 97 S CB 2.068 65.081 63.200 -0.312 0.000 1.151 97 S HN 0.510 nan 8.310 nan 0.000 0.491 98 V N 2.034 121.637 119.914 -0.519 0.000 2.532 98 V HA 0.428 4.548 4.120 0.000 0.000 0.294 98 V C -1.847 173.945 176.094 -0.504 0.000 1.036 98 V CA -0.558 61.428 62.300 -0.524 0.000 0.876 98 V CB 0.669 32.079 31.823 -0.687 0.000 1.012 98 V HN 0.878 nan 8.190 nan 0.000 0.432 99 Y N 2.125 122.299 120.300 -0.210 0.000 2.419 99 Y HA 0.814 5.364 4.550 0.000 0.000 0.328 99 Y C 0.697 176.520 175.900 -0.129 0.000 1.162 99 Y CA -0.747 57.269 58.100 -0.141 0.000 1.174 99 Y CB 2.134 40.533 38.460 -0.101 0.000 1.228 99 Y HN 0.700 nan 8.280 nan 0.000 0.473 100 S N -0.615 115.116 115.700 0.051 0.000 2.537 100 S HA 0.738 5.208 4.470 0.000 0.000 0.271 100 S C -0.739 173.872 174.600 0.018 0.000 1.148 100 S CA -0.744 57.471 58.200 0.024 0.000 0.868 100 S CB 1.470 64.658 63.200 -0.020 0.000 1.115 100 S HN 0.804 nan 8.310 nan 0.000 0.461 101 T N -0.512 114.077 114.554 0.059 0.000 2.804 101 T HA 0.558 4.908 4.350 0.000 0.000 0.272 101 T C 1.033 175.771 174.700 0.062 0.000 0.986 101 T CA -1.147 61.000 62.100 0.078 0.000 0.999 101 T CB 0.869 69.834 68.868 0.161 0.000 1.307 101 T HN 0.603 nan 8.240 nan 0.000 0.586 102 R N 0.875 121.411 120.500 0.060 0.000 2.152 102 R HA -0.040 4.300 4.340 0.000 0.000 0.232 102 R C 1.647 177.981 176.300 0.057 0.000 1.117 102 R CA 1.701 57.791 56.100 -0.016 0.000 0.981 102 R CB -0.273 29.928 30.300 -0.165 0.000 0.870 102 R HN 0.920 nan 8.270 nan 0.000 0.451 103 E N 0.842 121.120 120.200 0.129 0.000 2.676 103 E HA 0.086 4.436 4.350 0.000 0.000 0.222 103 E C -0.333 176.411 176.600 0.241 0.000 0.968 103 E CA -0.368 56.166 56.400 0.223 0.000 1.090 103 E CB 0.428 30.234 29.700 0.176 0.000 1.066 103 E HN 0.142 nan 8.360 nan 0.000 0.496 104 K N 0.706 121.217 120.400 0.185 0.000 2.527 104 K HA 0.526 4.846 4.320 0.000 0.000 0.260 104 K C -1.363 175.308 176.600 0.118 0.000 0.937 104 K CA -0.808 55.570 56.287 0.152 0.000 0.826 104 K CB 2.092 34.694 32.500 0.170 0.000 1.359 104 K HN -0.049 nan 8.250 nan 0.000 0.434 105 M N 2.096 121.749 119.600 0.089 0.000 2.326 105 M HA 0.328 4.808 4.480 0.000 0.000 0.306 105 M C -1.259 175.063 176.300 0.036 0.000 1.054 105 M CA -0.655 54.695 55.300 0.083 0.000 0.922 105 M CB 2.781 35.489 32.600 0.179 0.000 1.632 105 M HN 0.734 nan 8.290 nan 0.000 0.436 106 T N 2.277 116.813 114.554 -0.030 0.000 2.812 106 T HA 0.522 4.873 4.350 0.000 0.000 0.282 106 T C -1.389 173.285 174.700 -0.044 0.000 0.990 106 T CA -0.453 61.529 62.100 -0.197 0.000 0.960 106 T CB 0.667 69.233 68.868 -0.503 0.000 0.948 106 T HN 0.297 nan 8.240 nan 0.000 0.438 107 Y N 2.641 122.837 120.300 -0.173 0.000 2.417 107 Y HA 0.500 5.051 4.550 0.000 0.000 0.336 107 Y C 0.694 176.556 175.900 -0.063 0.000 0.961 107 Y CA -1.260 56.803 58.100 -0.062 0.000 1.215 107 Y CB 0.573 39.023 38.460 -0.017 0.000 1.120 107 Y HN 0.843 nan 8.280 nan 0.000 0.499 108 C N 1.951 121.309 119.300 0.096 0.000 2.707 108 C HA 0.990 5.450 4.460 0.000 0.000 0.313 108 C C -0.262 174.783 174.990 0.092 0.000 1.209 108 C CA -1.299 57.769 59.018 0.083 0.000 1.635 108 C CB 0.622 28.395 27.740 0.055 0.000 2.206 108 C HN 0.673 nan 8.230 nan 0.000 0.485 109 V N -0.931 119.032 119.914 0.082 0.000 2.735 109 V HA 0.775 4.895 4.120 0.000 0.000 0.310 109 V C -0.754 175.378 176.094 0.065 0.000 1.061 109 V CA -0.342 62.001 62.300 0.072 0.000 0.913 109 V CB 1.674 33.543 31.823 0.077 0.000 1.005 109 V HN 1.024 nan 8.190 nan 0.000 0.428 110 E N 1.801 122.035 120.200 0.057 0.000 2.299 110 E HA 0.840 5.190 4.350 0.000 0.000 0.265 110 E C -1.081 175.551 176.600 0.053 0.000 0.911 110 E CA -0.383 56.049 56.400 0.053 0.000 0.789 110 E CB 2.389 32.119 29.700 0.050 0.000 1.246 110 E HN 1.297 nan 8.360 nan 0.000 0.427 111 C N -1.000 118.335 119.300 0.059 0.000 2.951 111 C HA 0.301 4.761 4.460 0.000 0.000 0.331 111 C C -1.191 173.854 174.990 0.091 0.000 1.256 111 C CA -1.182 57.884 59.018 0.080 0.000 1.176 111 C CB -0.607 27.194 27.740 0.101 0.000 1.349 111 C HN 0.761 nan 8.230 nan 0.000 0.473 112 L N 2.555 123.858 121.223 0.132 0.000 2.485 112 L HA 0.265 4.605 4.340 0.000 0.000 0.275 112 L C 2.057 178.956 176.870 0.049 0.000 1.207 112 L CA -0.075 54.825 54.840 0.100 0.000 0.855 112 L CB 0.193 42.335 42.059 0.139 0.000 1.114 112 L HN 0.862 nan 8.230 nan 0.000 0.485 113 R N 1.285 121.787 120.500 0.005 0.000 2.191 113 R HA -0.232 4.108 4.340 0.000 0.000 0.248 113 R C 1.093 177.345 176.300 -0.081 0.000 1.127 113 R CA 2.176 58.262 56.100 -0.024 0.000 0.943 113 R CB -0.440 29.851 30.300 -0.015 0.000 0.891 113 R HN 0.707 nan 8.270 nan 0.000 0.439 114 D N -0.326 119.960 120.400 -0.190 0.000 2.403 114 D HA -0.100 4.541 4.640 0.000 0.000 0.227 114 D C 0.909 176.943 176.300 -0.443 0.000 0.995 114 D CA 1.040 54.847 54.000 -0.322 0.000 0.928 114 D CB -0.069 40.484 40.800 -0.410 0.000 0.887 114 D HN 0.471 nan 8.370 nan 0.000 0.529 115 H N -1.133 117.942 119.070 0.008 0.000 2.923 115 H HA 0.164 4.720 4.556 0.000 0.000 0.268 115 H C 1.998 177.326 175.328 0.000 0.000 1.148 115 H CA -0.092 55.961 56.048 0.007 0.000 1.146 115 H CB 0.535 30.307 29.762 0.017 0.000 1.607 115 H HN -0.035 nan 8.280 nan 0.000 0.566 116 V N 0.975 120.926 119.914 0.062 0.000 2.453 116 V HA -0.263 3.857 4.120 0.000 0.000 0.252 116 V C 1.989 178.081 176.094 -0.003 0.000 1.068 116 V CA 1.968 64.285 62.300 0.028 0.000 1.070 116 V CB -0.096 31.725 31.823 -0.002 0.000 0.664 116 V HN 0.371 nan 8.190 nan 0.000 0.461 117 D N 0.113 120.506 120.400 -0.012 0.000 2.078 117 D HA -0.138 4.502 4.640 0.000 0.000 0.193 117 D C 2.249 178.504 176.300 -0.075 0.000 0.990 117 D CA 2.097 56.064 54.000 -0.056 0.000 0.827 117 D CB -0.487 40.289 40.800 -0.040 0.000 0.975 117 D HN 0.439 nan 8.370 nan 0.000 0.451 118 T N 1.408 115.956 114.554 -0.010 0.000 2.570 118 T HA -0.154 4.196 4.350 0.000 0.000 0.266 118 T C 2.283 176.961 174.700 -0.036 0.000 1.071 118 T CA 1.401 63.491 62.100 -0.015 0.000 1.172 118 T CB -0.731 68.190 68.868 0.089 0.000 0.864 118 T HN -0.047 nan 8.240 nan 0.000 0.421 119 V N 1.136 121.097 119.914 0.078 0.000 2.546 119 V HA -0.208 3.912 4.120 0.000 0.000 0.254 119 V C 2.424 178.550 176.094 0.054 0.000 1.076 119 V CA 1.789 64.176 62.300 0.145 0.000 1.087 119 V CB -0.657 31.234 31.823 0.113 0.000 0.674 119 V HN 0.367 nan 8.190 nan 0.000 0.470 120 M N 0.229 119.795 119.600 -0.056 0.000 2.132 120 M HA -0.151 4.329 4.480 0.000 0.000 0.263 120 M C 2.122 178.301 176.300 -0.203 0.000 1.065 120 M CA 2.088 57.320 55.300 -0.115 0.000 1.122 120 M CB -0.637 31.866 32.600 -0.160 0.000 1.365 120 M HN 0.475 nan 8.290 nan 0.000 0.411 121 E N -0.991 119.005 120.200 -0.340 0.000 2.086 121 E HA -0.285 4.065 4.350 0.000 0.000 0.200 121 E C 1.843 178.236 176.600 -0.345 0.000 1.012 121 E CA 2.182 58.320 56.400 -0.437 0.000 0.812 121 E CB -0.456 28.874 29.700 -0.616 0.000 0.743 121 E HN 0.721 nan 8.360 nan 0.000 0.453 122 Y N -0.049 120.222 120.300 -0.048 0.000 2.133 122 Y HA -0.168 4.382 4.550 0.000 0.000 0.287 122 Y C 2.446 178.341 175.900 -0.009 0.000 1.134 122 Y CA 0.635 58.721 58.100 -0.024 0.000 1.133 122 Y CB -0.371 38.077 38.460 -0.020 0.000 0.987 122 Y HN 0.156 nan 8.280 nan 0.000 0.502 123 L N 0.121 121.422 121.223 0.129 0.000 2.081 123 L HA -0.227 4.113 4.340 0.000 0.000 0.212 123 L C 2.151 179.041 176.870 0.034 0.000 1.080 123 L CA 1.435 56.330 54.840 0.092 0.000 0.754 123 L CB -0.924 41.173 42.059 0.063 0.000 0.893 123 L HN 0.282 nan 8.230 nan 0.000 0.433 124 L N -0.170 121.043 121.223 -0.017 0.000 1.961 124 L HA -0.236 4.104 4.340 0.000 0.000 0.210 124 L C 2.392 179.259 176.870 -0.005 0.000 1.072 124 L CA 1.973 56.794 54.840 -0.032 0.000 0.749 124 L CB -0.973 41.032 42.059 -0.089 0.000 0.889 124 L HN 0.372 nan 8.230 nan 0.000 0.432 125 N N -0.481 118.220 118.700 0.002 0.000 2.060 125 N HA -0.217 4.523 4.740 0.000 0.000 0.195 125 N C 1.824 177.340 175.510 0.010 0.000 1.028 125 N CA 2.011 55.071 53.050 0.016 0.000 0.861 125 N CB -0.387 38.127 38.487 0.044 0.000 1.029 125 N HN 0.267 nan 8.380 nan 0.000 0.428 126 V N 1.170 121.111 119.914 0.046 0.000 2.255 126 V HA -0.242 3.878 4.120 0.000 0.000 0.247 126 V C 2.641 178.728 176.094 -0.011 0.000 1.051 126 V CA 2.381 64.716 62.300 0.058 0.000 1.018 126 V CB -1.131 30.790 31.823 0.162 0.000 0.641 126 V HN 0.575 nan 8.190 nan 0.000 0.445 127 T N -2.328 112.176 114.554 -0.084 0.000 3.023 127 T HA -0.101 4.249 4.350 0.000 0.000 0.266 127 T C 1.521 176.232 174.700 0.017 0.000 1.093 127 T CA 1.595 63.611 62.100 -0.141 0.000 1.129 127 T CB -0.246 68.461 68.868 -0.268 0.000 0.899 127 T HN 0.637 nan 8.240 nan 0.000 0.491 128 T N -2.180 112.370 114.554 -0.008 0.000 2.955 128 T HA 0.611 4.961 4.350 0.000 0.000 0.251 128 T C 1.244 175.929 174.700 -0.025 0.000 1.002 128 T CA 0.162 62.269 62.100 0.011 0.000 0.970 128 T CB 0.141 69.026 68.868 0.028 0.000 1.091 128 T HN 0.419 nan 8.240 nan 0.000 0.495 129 A N 2.770 125.558 122.820 -0.053 0.000 2.812 129 A HA 0.559 4.879 4.320 0.000 0.000 0.294 129 A C -2.704 174.789 177.584 -0.152 0.000 1.014 129 A CA -1.314 50.680 52.037 -0.072 0.000 1.024 129 A CB 0.237 19.220 19.000 -0.027 0.000 1.162 129 A HN 0.391 nan 8.150 nan 0.000 0.511 130 P HA 0.145 nan 4.420 nan 0.000 0.271 130 P C -0.093 176.876 177.300 -0.552 0.000 1.218 130 P CA 0.306 63.063 63.100 -0.572 0.000 0.780 130 P CB 1.286 32.322 31.700 -1.107 0.000 0.901 131 E N 1.084 121.022 120.200 -0.436 0.000 2.473 131 E HA 0.132 4.482 4.350 0.000 0.000 0.204 131 E C 0.046 176.561 176.600 -0.142 0.000 0.994 131 E CA -0.279 56.011 56.400 -0.184 0.000 0.945 131 E CB -0.269 29.371 29.700 -0.100 0.000 0.990 131 E HN 0.435 nan 8.360 nan 0.000 0.493 132 F N 2.258 122.084 119.950 -0.207 0.000 2.805 132 F HA -0.298 4.229 4.527 0.000 0.000 0.217 132 F C 0.165 175.798 175.800 -0.278 0.000 1.035 132 F CA -0.175 57.648 58.000 -0.295 0.000 0.835 132 F CB -1.358 37.333 39.000 -0.514 0.000 0.687 132 F HN -0.022 nan 8.300 nan 0.000 0.844 133 R N 0.674 121.021 120.500 -0.254 0.000 2.537 133 R HA -0.069 4.271 4.340 0.000 0.000 0.281 133 R C -1.393 174.505 176.300 -0.670 0.000 0.988 133 R CA -0.915 54.771 56.100 -0.690 0.000 1.077 133 R CB -0.034 29.538 30.300 -1.213 0.000 0.932 133 R HN 0.036 nan 8.270 nan 0.000 0.409 134 P HA -0.237 nan 4.420 nan 0.000 0.217 134 P C 0.864 178.104 177.300 -0.101 0.000 1.162 134 P CA 1.619 64.608 63.100 -0.185 0.000 0.901 134 P CB -0.104 31.605 31.700 0.016 0.000 0.793 135 W N 0.703 122.014 121.300 0.019 0.000 2.335 135 W HA -0.107 4.553 4.660 0.000 0.000 0.311 135 W C 1.808 178.331 176.519 0.007 0.000 1.213 135 W CA 1.121 58.471 57.345 0.009 0.000 1.274 135 W CB -1.781 27.685 29.460 0.009 0.000 1.148 135 W HN -0.021 nan 8.180 nan 0.000 0.498 136 E N 0.785 120.842 120.200 -0.239 0.000 2.118 136 E HA -0.200 4.150 4.350 0.000 0.000 0.195 136 E C 2.219 178.772 176.600 -0.079 0.000 0.992 136 E CA 1.908 58.251 56.400 -0.095 0.000 0.804 136 E CB -0.365 29.226 29.700 -0.182 0.000 0.741 136 E HN 0.256 nan 8.360 nan 0.000 0.458 137 V N 1.092 120.927 119.914 -0.132 0.000 2.379 137 V HA -0.209 3.911 4.120 0.000 0.000 0.245 137 V C 2.289 178.332 176.094 -0.085 0.000 1.044 137 V CA 2.046 64.273 62.300 -0.122 0.000 1.036 137 V CB -0.632 31.094 31.823 -0.161 0.000 0.664 137 V HN 0.322 nan 8.190 nan 0.000 0.453 138 T N -0.219 114.310 114.554 -0.041 0.000 2.684 138 T HA -0.221 4.129 4.350 0.000 0.000 0.267 138 T C 1.607 176.301 174.700 -0.010 0.000 1.036 138 T CA 1.873 63.964 62.100 -0.015 0.000 1.148 138 T CB -0.415 68.473 68.868 0.034 0.000 0.863 138 T HN 0.437 nan 8.240 nan 0.000 0.436 139 D N 0.642 121.053 120.400 0.018 0.000 2.144 139 D HA -0.031 4.609 4.640 0.000 0.000 0.199 139 D C 1.844 178.136 176.300 -0.012 0.000 0.984 139 D CA 0.415 54.426 54.000 0.019 0.000 0.834 139 D CB -0.317 40.517 40.800 0.057 0.000 0.955 139 D HN 0.161 nan 8.370 nan 0.000 0.465 140 L N 0.524 121.727 121.223 -0.034 0.000 2.179 140 L HA -0.036 4.304 4.340 0.000 0.000 0.208 140 L C 1.840 178.658 176.870 -0.087 0.000 1.096 140 L CA 1.400 56.205 54.840 -0.058 0.000 0.779 140 L CB -0.373 41.644 42.059 -0.071 0.000 0.922 140 L HN -0.012 nan 8.230 nan 0.000 0.443 141 Q N 0.229 119.969 119.800 -0.099 0.000 2.197 141 Q HA -0.160 4.180 4.340 0.000 0.000 0.207 141 Q C -0.545 175.389 176.000 -0.110 0.000 0.984 141 Q CA 1.978 57.706 55.803 -0.125 0.000 0.869 141 Q CB -1.162 27.503 28.738 -0.121 0.000 0.906 141 Q HN 0.520 nan 8.270 nan 0.000 0.426 142 P HA -0.173 nan 4.420 nan 0.000 0.222 142 P C 1.035 178.294 177.300 -0.069 0.000 1.147 142 P CA 1.166 64.226 63.100 -0.066 0.000 0.790 142 P CB 0.093 31.767 31.700 -0.043 0.000 0.780 143 Q N 0.372 120.129 119.800 -0.072 0.000 2.234 143 Q HA -0.112 4.228 4.340 0.000 0.000 0.206 143 Q C 2.156 178.113 176.000 -0.073 0.000 0.980 143 Q CA 1.177 56.944 55.803 -0.061 0.000 0.869 143 Q CB -1.244 27.459 28.738 -0.058 0.000 0.912 143 Q HN 0.212 nan 8.270 nan 0.000 0.436 144 L N -0.245 120.895 121.223 -0.138 0.000 2.079 144 L HA -0.227 4.113 4.340 0.000 0.000 0.210 144 L C 2.320 179.152 176.870 -0.064 0.000 1.081 144 L CA 1.515 56.239 54.840 -0.193 0.000 0.752 144 L CB -0.380 41.486 42.059 -0.320 0.000 0.896 144 L HN 0.177 nan 8.230 nan 0.000 0.433 145 K N -0.412 119.944 120.400 -0.073 0.000 2.026 145 K HA -0.139 4.181 4.320 0.000 0.000 0.208 145 K C 2.043 178.616 176.600 -0.046 0.000 1.048 145 K CA 1.372 57.620 56.287 -0.066 0.000 0.929 145 K CB -0.204 32.257 32.500 -0.065 0.000 0.713 145 K HN 0.089 nan 8.250 nan 0.000 0.439 146 V N 1.475 121.371 119.914 -0.030 0.000 2.261 146 V HA -0.271 3.849 4.120 0.000 0.000 0.246 146 V C 1.930 178.029 176.094 0.008 0.000 1.047 146 V CA 2.196 64.486 62.300 -0.016 0.000 1.015 146 V CB -0.517 31.298 31.823 -0.013 0.000 0.642 146 V HN 0.361 nan 8.190 nan 0.000 0.446 147 D N -0.011 120.416 120.400 0.044 0.000 2.092 147 D HA -0.241 4.399 4.640 0.000 0.000 0.193 147 D C 2.246 178.602 176.300 0.093 0.000 0.994 147 D CA 1.770 55.836 54.000 0.110 0.000 0.828 147 D CB -0.168 40.771 40.800 0.231 0.000 0.963 147 D HN 0.347 nan 8.370 nan 0.000 0.450 148 K N -0.344 120.115 120.400 0.097 0.000 2.063 148 K HA -0.155 4.165 4.320 0.000 0.000 0.208 148 K C 2.034 178.559 176.600 -0.126 0.000 1.048 148 K CA 1.233 57.478 56.287 -0.069 0.000 0.928 148 K CB -0.222 32.231 32.500 -0.078 0.000 0.713 148 K HN 0.157 nan 8.250 nan 0.000 0.442 149 A N 0.852 123.619 122.820 -0.088 0.000 1.883 149 A HA -0.168 4.152 4.320 0.000 0.000 0.217 149 A C 2.266 179.849 177.584 -0.002 0.000 1.186 149 A CA 2.130 54.133 52.037 -0.058 0.000 0.624 149 A CB -1.019 17.953 19.000 -0.047 0.000 0.822 149 A HN 0.325 nan 8.150 nan 0.000 0.444 150 V N -2.402 117.509 119.914 -0.005 0.000 2.427 150 V HA -0.019 4.101 4.120 0.000 0.000 0.248 150 V C 2.530 178.618 176.094 -0.010 0.000 1.051 150 V CA 1.834 64.133 62.300 -0.001 0.000 1.048 150 V CB -1.500 30.324 31.823 0.002 0.000 0.666 150 V HN 0.552 nan 8.190 nan 0.000 0.456 151 A N 0.179 122.975 122.820 -0.041 0.000 1.883 151 A HA -0.097 4.223 4.320 0.000 0.000 0.217 151 A C 1.850 179.367 177.584 -0.111 0.000 1.186 151 A CA 1.988 53.952 52.037 -0.122 0.000 0.624 151 A CB -1.083 17.667 19.000 -0.418 0.000 0.822 151 A HN 0.574 nan 8.150 nan 0.000 0.444 152 F N 0.975 120.764 119.950 -0.269 0.000 2.788 152 F HA -0.041 4.486 4.527 0.000 0.000 0.300 152 F C 2.247 177.977 175.800 -0.116 0.000 1.229 152 F CA 0.742 58.630 58.000 -0.185 0.000 1.446 152 F CB -0.353 38.548 39.000 -0.165 0.000 1.118 152 F HN 0.401 nan 8.300 nan 0.000 0.579 153 Q N -1.010 118.797 119.800 0.011 0.000 2.311 153 Q HA 0.019 4.359 4.340 0.000 0.000 0.203 153 Q C 0.489 176.447 176.000 -0.070 0.000 0.954 153 Q CA 0.523 56.317 55.803 -0.015 0.000 0.885 153 Q CB -0.002 28.727 28.738 -0.014 0.000 0.963 153 Q HN 0.173 nan 8.270 nan 0.000 0.471 154 S N 2.189 117.825 115.700 -0.107 0.000 2.430 154 S HA 0.163 4.633 4.470 0.000 0.000 0.289 154 S C -1.988 172.486 174.600 -0.211 0.000 1.143 154 S CA -1.144 56.977 58.200 -0.131 0.000 1.067 154 S CB 1.339 64.475 63.200 -0.108 0.000 0.964 154 S HN 0.009 nan 8.310 nan 0.000 0.485 155 P HA -0.204 nan 4.420 nan 0.000 0.218 155 P C 1.728 178.830 177.300 -0.329 0.000 1.148 155 P CA 0.787 63.641 63.100 -0.410 0.000 0.822 155 P CB 0.161 31.351 31.700 -0.851 0.000 0.784 156 Q N 0.111 119.788 119.800 -0.206 0.000 1.978 156 Q HA -0.237 4.103 4.340 0.000 0.000 0.211 156 Q C 2.036 177.962 176.000 -0.123 0.000 1.013 156 Q CA 2.346 58.117 55.803 -0.054 0.000 0.869 156 Q CB -1.136 27.554 28.738 -0.080 0.000 0.953 156 Q HN 0.055 nan 8.270 nan 0.000 0.415 157 V N 0.711 120.495 119.914 -0.218 0.000 2.370 157 V HA -0.243 3.877 4.120 0.000 0.000 0.252 157 V C 2.142 177.956 176.094 -0.466 0.000 1.068 157 V CA 2.565 64.675 62.300 -0.317 0.000 1.061 157 V CB -0.971 30.586 31.823 -0.445 0.000 0.656 157 V HN 0.662 nan 8.190 nan 0.000 0.455 158 G N -0.594 107.887 108.800 -0.531 0.000 2.404 158 G HA2 -0.197 3.763 3.960 0.000 0.000 0.215 158 G HA3 -0.197 3.763 3.960 0.000 0.000 0.215 158 G C 1.659 176.486 174.900 -0.123 0.000 1.174 158 G CA 1.387 46.233 45.100 -0.423 0.000 0.780 158 G HN 0.745 nan 8.290 nan 0.000 0.537 159 V N -0.937 118.943 119.914 -0.058 0.000 2.667 159 V HA 0.121 4.241 4.120 0.000 0.000 0.252 159 V C 2.607 178.733 176.094 0.052 0.000 1.065 159 V CA 0.912 63.224 62.300 0.021 0.000 1.083 159 V CB -0.477 31.386 31.823 0.066 0.000 0.692 159 V HN 0.294 nan 8.190 nan 0.000 0.468 160 L N -0.311 120.942 121.223 0.049 0.000 2.141 160 L HA -0.038 4.302 4.340 0.000 0.000 0.209 160 L C 3.025 179.987 176.870 0.153 0.000 1.094 160 L CA 1.487 56.392 54.840 0.109 0.000 0.763 160 L CB -0.624 41.488 42.059 0.087 0.000 0.908 160 L HN 0.363 nan 8.230 nan 0.000 0.437 161 E N 0.359 120.594 120.200 0.058 0.000 2.028 161 E HA -0.169 4.181 4.350 0.000 0.000 0.191 161 E C 1.875 178.569 176.600 0.156 0.000 0.988 161 E CA 0.973 57.426 56.400 0.090 0.000 0.799 161 E CB -0.279 29.496 29.700 0.125 0.000 0.755 161 E HN 0.506 nan 8.360 nan 0.000 0.447 162 N N 1.068 119.843 118.700 0.126 0.000 2.223 162 N HA -0.138 4.602 4.740 0.000 0.000 0.185 162 N C 1.979 177.557 175.510 0.114 0.000 1.016 162 N CA 0.445 53.565 53.050 0.117 0.000 0.863 162 N CB -0.316 38.213 38.487 0.070 0.000 0.983 162 N HN 0.070 nan 8.380 nan 0.000 0.429 163 L N 1.219 122.512 121.223 0.117 0.000 1.970 163 L HA -0.163 4.177 4.340 0.000 0.000 0.212 163 L C 1.836 178.792 176.870 0.142 0.000 1.071 163 L CA 1.910 56.791 54.840 0.070 0.000 0.751 163 L CB -0.916 41.164 42.059 0.034 0.000 0.889 163 L HN 0.165 nan 8.230 nan 0.000 0.432 164 H N -0.814 118.342 119.070 0.143 0.000 2.457 164 H HA -0.009 4.547 4.556 0.000 0.000 0.297 164 H C 2.038 177.516 175.328 0.250 0.000 1.092 164 H CA 1.220 57.417 56.048 0.249 0.000 1.309 164 H CB -0.404 29.472 29.762 0.190 0.000 1.382 164 H HN 0.489 nan 8.280 nan 0.000 0.535 165 A N -0.062 122.939 122.820 0.302 0.000 2.119 165 A HA 0.243 4.563 4.320 0.000 0.000 0.216 165 A C 2.283 180.075 177.584 0.347 0.000 1.152 165 A CA 1.007 53.213 52.037 0.282 0.000 0.708 165 A CB -0.302 18.836 19.000 0.230 0.000 0.805 165 A HN 0.436 nan 8.150 nan 0.000 0.460 166 A N -0.792 122.134 122.820 0.178 0.000 2.063 166 A HA 0.528 4.848 4.320 0.000 0.000 0.211 166 A C 2.261 179.724 177.584 -0.202 0.000 1.177 166 A CA 1.121 53.127 52.037 -0.051 0.000 0.759 166 A CB -0.526 18.335 19.000 -0.232 0.000 0.857 166 A HN 0.757 nan 8.150 nan 0.000 0.468 167 A N -1.088 121.618 122.820 -0.191 0.000 1.929 167 A HA 0.308 4.629 4.320 0.000 0.000 0.216 167 A C 0.810 177.906 177.584 -0.813 0.000 1.176 167 A CA 0.788 52.453 52.037 -0.620 0.000 0.628 167 A CB -0.312 18.400 19.000 -0.481 0.000 0.816 167 A HN 0.471 nan 8.150 nan 0.000 0.444 168 Y N -2.041 118.231 120.300 -0.046 0.000 2.650 168 Y HA 0.523 5.073 4.550 0.000 0.000 0.331 168 Y C 1.051 177.020 175.900 0.114 0.000 1.082 168 Y CA -0.902 57.210 58.100 0.020 0.000 1.171 168 Y CB 1.489 39.960 38.460 0.018 0.000 1.326 168 Y HN -0.110 nan 8.280 nan 0.000 0.513 169 K N -0.383 120.141 120.400 0.206 0.000 2.370 169 K HA 0.190 4.510 4.320 0.000 0.000 0.194 169 K C -0.163 176.457 176.600 0.033 0.000 1.070 169 K CA 0.718 57.014 56.287 0.015 0.000 0.998 169 K CB 0.735 33.195 32.500 -0.068 0.000 0.911 169 K HN 0.821 nan 8.250 nan 0.000 0.533 170 T N -4.084 110.527 114.554 0.095 0.000 2.778 170 T HA 0.656 5.006 4.350 0.000 0.000 0.293 170 T C 0.739 175.434 174.700 -0.008 0.000 1.144 170 T CA -0.377 61.745 62.100 0.036 0.000 1.010 170 T CB 1.733 70.610 68.868 0.015 0.000 1.325 170 T HN 0.001 nan 8.240 nan 0.000 0.515 171 A N 0.668 123.453 122.820 -0.058 0.000 4.191 171 A HA -0.260 4.060 4.320 0.000 0.000 0.361 171 A C 1.843 179.311 177.584 -0.194 0.000 1.622 171 A CA 2.446 54.399 52.037 -0.140 0.000 0.840 171 A CB -2.299 16.581 19.000 -0.199 0.000 1.507 171 A HN 1.162 nan 8.150 nan 0.000 0.562 172 L N -0.273 120.730 121.223 -0.366 0.000 2.450 172 L HA -0.022 4.318 4.340 0.000 0.000 0.224 172 L C 2.876 179.621 176.870 -0.208 0.000 1.149 172 L CA 1.052 55.587 54.840 -0.508 0.000 0.816 172 L CB -0.570 40.791 42.059 -1.164 0.000 0.932 172 L HN 0.760 nan 8.230 nan 0.000 0.449 173 A N -0.681 122.110 122.820 -0.048 0.000 2.014 173 A HA -0.052 4.269 4.320 0.000 0.000 0.218 173 A C 0.970 178.614 177.584 0.100 0.000 1.163 173 A CA 0.346 52.468 52.037 0.143 0.000 0.652 173 A CB -0.363 18.743 19.000 0.176 0.000 0.808 173 A HN 0.358 nan 8.150 nan 0.000 0.449 174 N N 1.429 120.148 118.700 0.032 0.000 2.412 174 N HA 0.152 4.892 4.740 0.000 0.000 0.254 174 N C -2.601 172.924 175.510 0.026 0.000 1.232 174 N CA -0.977 52.093 53.050 0.033 0.000 0.880 174 N CB 0.163 38.658 38.487 0.013 0.000 1.076 174 N HN 0.314 nan 8.380 nan 0.000 0.458 175 P HA 0.015 nan 4.420 nan 0.000 0.274 175 P C 0.693 177.989 177.300 -0.007 0.000 1.231 175 P CA -0.440 62.695 63.100 0.057 0.000 0.790 175 P CB 0.968 32.743 31.700 0.125 0.000 0.951 176 L N 1.846 123.037 121.223 -0.052 0.000 2.492 176 L HA 0.156 4.496 4.340 0.000 0.000 0.223 176 L C 0.102 176.681 176.870 -0.485 0.000 1.132 176 L CA 0.794 55.487 54.840 -0.245 0.000 0.850 176 L CB -0.829 41.048 42.059 -0.302 0.000 0.966 176 L HN 0.261 nan 8.230 nan 0.000 0.454 177 Y N -1.693 118.580 120.300 -0.044 0.000 2.376 177 Y HA 0.295 4.845 4.550 0.000 0.000 0.340 177 Y C 0.398 176.368 175.900 0.117 0.000 0.965 177 Y CA -1.024 57.045 58.100 -0.053 0.000 1.078 177 Y CB 1.022 39.525 38.460 0.072 0.000 1.193 177 Y HN -0.189 nan 8.280 nan 0.000 0.452 178 C N 7.928 127.499 119.300 0.451 0.000 2.437 178 C HA 0.062 4.522 4.460 0.000 0.000 0.399 178 C C -1.721 173.287 174.990 0.030 0.000 1.478 178 C CA -1.277 57.828 59.018 0.146 0.000 1.538 178 C CB -0.748 26.998 27.740 0.011 0.000 2.506 178 C HN 0.528 nan 8.230 nan 0.000 0.603 179 P HA 0.101 nan 4.420 nan 0.000 0.270 179 P C 0.378 177.582 177.300 -0.161 0.000 1.223 179 P CA 0.304 63.350 63.100 -0.089 0.000 0.785 179 P CB 0.595 32.229 31.700 -0.110 0.000 0.923 180 D N 1.017 121.372 120.400 -0.075 0.000 2.117 180 D HA -0.187 4.453 4.640 0.000 0.000 0.197 180 D C 1.814 178.085 176.300 -0.048 0.000 0.987 180 D CA 1.756 55.718 54.000 -0.064 0.000 0.829 180 D CB -0.988 39.796 40.800 -0.028 0.000 0.961 180 D HN 0.605 nan 8.370 nan 0.000 0.460 181 Y N 0.457 120.739 120.300 -0.030 0.000 2.569 181 Y HA 0.019 4.569 4.550 0.000 0.000 0.293 181 Y C 1.735 177.618 175.900 -0.029 0.000 1.144 181 Y CA 0.812 58.897 58.100 -0.026 0.000 1.321 181 Y CB -0.322 38.128 38.460 -0.017 0.000 0.982 181 Y HN -0.183 nan 8.280 nan 0.000 0.558 182 R N 0.336 120.508 120.500 -0.548 0.000 2.362 182 R HA 0.213 4.553 4.340 0.000 0.000 0.227 182 R C -0.128 176.030 176.300 -0.237 0.000 0.905 182 R CA -0.272 55.567 56.100 -0.436 0.000 1.067 182 R CB 0.379 30.314 30.300 -0.609 0.000 1.078 182 R HN 0.210 nan 8.270 nan 0.000 0.516 183 I N 1.339 121.797 120.570 -0.187 0.000 2.662 183 I HA -0.018 4.152 4.170 0.000 0.000 0.285 183 I C 1.401 177.451 176.117 -0.111 0.000 1.161 183 I CA 1.232 62.443 61.300 -0.149 0.000 1.415 183 I CB 0.183 38.111 38.000 -0.121 0.000 1.385 183 I HN 0.524 nan 8.210 nan 0.000 0.552 184 G N 6.084 114.815 108.800 -0.116 0.000 2.195 184 G HA2 -0.295 3.665 3.960 0.000 0.000 0.246 184 G HA3 -0.295 3.665 3.960 0.000 0.000 0.246 184 G C 1.048 175.903 174.900 -0.075 0.000 0.984 184 G CA 0.131 45.180 45.100 -0.085 0.000 0.633 184 G HN 0.601 nan 8.290 nan 0.000 0.525 185 K N -0.296 120.051 120.400 -0.088 0.000 2.354 185 K HA 0.375 4.695 4.320 0.000 0.000 0.194 185 K C 1.156 177.704 176.600 -0.086 0.000 1.045 185 K CA -0.180 56.066 56.287 -0.068 0.000 1.026 185 K CB 0.582 33.053 32.500 -0.047 0.000 0.866 185 K HN 0.465 nan 8.250 nan 0.000 0.530 186 I N 2.743 123.237 120.570 -0.126 0.000 2.752 186 I HA -0.082 4.088 4.170 0.000 0.000 0.287 186 I C 0.933 176.966 176.117 -0.140 0.000 1.188 186 I CA 0.274 61.485 61.300 -0.148 0.000 1.427 186 I CB 0.615 38.494 38.000 -0.201 0.000 1.365 186 I HN 0.156 nan 8.210 nan 0.000 0.585 187 T N 0.548 115.020 114.554 -0.137 0.000 2.938 187 T HA 0.292 4.642 4.350 0.000 0.000 0.285 187 T C 0.795 175.393 174.700 -0.170 0.000 1.028 187 T CA -0.767 61.258 62.100 -0.125 0.000 1.005 187 T CB 1.694 70.511 68.868 -0.084 0.000 1.157 187 T HN 0.466 nan 8.240 nan 0.000 0.550 188 S N -0.126 115.499 115.700 -0.124 0.000 2.387 188 S HA -0.055 4.415 4.470 0.000 0.000 0.226 188 S C 1.858 176.443 174.600 -0.025 0.000 1.026 188 S CA 1.162 59.303 58.200 -0.099 0.000 0.972 188 S CB -0.537 62.676 63.200 0.020 0.000 0.814 188 S HN 0.876 nan 8.310 nan 0.000 0.477 189 E N 1.950 122.105 120.200 -0.076 0.000 2.038 189 E HA -0.182 4.168 4.350 0.000 0.000 0.195 189 E C 2.121 178.497 176.600 -0.374 0.000 1.000 189 E CA 1.542 57.791 56.400 -0.251 0.000 0.803 189 E CB -0.293 29.247 29.700 -0.265 0.000 0.750 189 E HN 0.520 nan 8.360 nan 0.000 0.448 190 Q N -0.381 119.288 119.800 -0.218 0.000 2.135 190 Q HA -0.161 4.179 4.340 0.000 0.000 0.204 190 Q C 2.391 178.338 176.000 -0.089 0.000 0.981 190 Q CA 1.465 57.200 55.803 -0.114 0.000 0.856 190 Q CB -0.167 28.514 28.738 -0.095 0.000 0.902 190 Q HN 0.359 nan 8.270 nan 0.000 0.425 191 L N -0.924 120.147 121.223 -0.253 0.000 2.072 191 L HA -0.177 4.163 4.340 0.000 0.000 0.205 191 L C 2.118 178.936 176.870 -0.087 0.000 1.079 191 L CA 1.192 55.759 54.840 -0.454 0.000 0.752 191 L CB -0.406 40.889 42.059 -1.274 0.000 0.906 191 L HN 0.288 nan 8.230 nan 0.000 0.436 192 H N -1.494 117.651 119.070 0.125 0.000 2.293 192 H HA -0.154 4.402 4.556 0.000 0.000 0.300 192 H C 2.407 177.877 175.328 0.237 0.000 1.082 192 H CA 1.702 57.905 56.048 0.258 0.000 1.308 192 H CB 0.090 29.946 29.762 0.158 0.000 1.375 192 H HN 0.253 nan 8.280 nan 0.000 0.495 193 H N -0.773 118.428 119.070 0.217 0.000 2.387 193 H HA -0.159 4.397 4.556 0.000 0.000 0.299 193 H C 2.048 177.436 175.328 0.100 0.000 1.099 193 H CA 1.397 57.521 56.048 0.127 0.000 1.315 193 H CB -0.784 29.040 29.762 0.103 0.000 1.380 193 H HN 0.322 nan 8.280 nan 0.000 0.513 194 F N 0.632 120.649 119.950 0.111 0.000 2.075 194 F HA -0.192 4.335 4.527 0.000 0.000 0.297 194 F C 2.392 178.166 175.800 -0.044 0.000 1.113 194 F CA 0.991 59.007 58.000 0.026 0.000 1.218 194 F CB -0.403 38.573 39.000 -0.040 0.000 0.984 194 F HN -0.098 nan 8.300 nan 0.000 0.472 195 V N 0.266 120.208 119.914 0.047 0.000 2.490 195 V HA -0.312 3.808 4.120 0.000 0.000 0.250 195 V C 2.128 178.171 176.094 -0.085 0.000 1.061 195 V CA 2.167 64.286 62.300 -0.302 0.000 1.064 195 V CB -0.728 30.915 31.823 -0.301 0.000 0.670 195 V HN 0.433 nan 8.190 nan 0.000 0.461 196 Q N 0.053 119.870 119.800 0.029 0.000 2.083 196 Q HA -0.091 4.249 4.340 0.000 0.000 0.198 196 Q C 1.504 177.505 176.000 0.003 0.000 0.969 196 Q CA 1.274 57.103 55.803 0.043 0.000 0.838 196 Q CB -0.170 28.614 28.738 0.078 0.000 0.900 196 Q HN 0.616 nan 8.270 nan 0.000 0.436 197 N N 0.125 118.799 118.700 -0.044 0.000 2.322 197 N HA 0.056 4.796 4.740 0.000 0.000 0.194 197 N C 0.279 175.702 175.510 -0.145 0.000 1.126 197 N CA 0.335 53.334 53.050 -0.084 0.000 0.845 197 N CB 0.416 38.849 38.487 -0.091 0.000 0.976 197 N HN 0.285 nan 8.380 nan 0.000 0.475 198 N N -0.514 118.113 118.700 -0.122 0.000 2.160 198 N HA 0.074 4.814 4.740 0.000 0.000 0.242 198 N C -0.552 175.031 175.510 0.122 0.000 1.204 198 N CA -0.021 52.948 53.050 -0.136 0.000 0.813 198 N CB 0.329 38.565 38.487 -0.418 0.000 1.384 198 N HN -0.025 nan 8.380 nan 0.000 0.476 199 F N 3.270 123.147 119.950 -0.122 0.000 2.669 199 F HA 0.217 4.745 4.527 0.000 0.000 0.353 199 F C 0.897 176.665 175.800 -0.054 0.000 1.192 199 F CA -0.610 57.349 58.000 -0.068 0.000 1.317 199 F CB -0.738 38.241 39.000 -0.035 0.000 1.652 199 F HN -0.193 nan 8.300 nan 0.000 0.608 200 T N -3.455 111.141 114.554 0.070 0.000 2.867 200 T HA 0.247 4.597 4.350 0.000 0.000 0.282 200 T C 1.359 176.063 174.700 0.008 0.000 1.000 200 T CA -0.170 61.950 62.100 0.033 0.000 1.042 200 T CB 1.684 70.559 68.868 0.012 0.000 0.973 200 T HN 0.303 nan 8.240 nan 0.000 0.465 201 S N 1.950 117.658 115.700 0.013 0.000 2.423 201 S HA -0.182 4.288 4.470 0.000 0.000 0.238 201 S C 1.925 176.526 174.600 0.002 0.000 1.028 201 S CA 0.821 59.025 58.200 0.006 0.000 1.000 201 S CB -0.897 62.309 63.200 0.010 0.000 0.797 201 S HN 1.121 nan 8.310 nan 0.000 0.487 202 A N 0.608 123.430 122.820 0.002 0.000 2.307 202 A HA 0.405 4.725 4.320 0.000 0.000 0.218 202 A C 1.890 179.475 177.584 0.001 0.000 1.228 202 A CA -0.263 51.777 52.037 0.004 0.000 0.857 202 A CB -0.082 18.923 19.000 0.008 0.000 0.897 202 A HN 0.573 nan 8.150 nan 0.000 0.495 203 R N -1.485 119.006 120.500 -0.015 0.000 2.509 203 R HA 0.405 4.745 4.340 0.000 0.000 0.297 203 R C -0.335 175.937 176.300 -0.045 0.000 0.951 203 R CA 0.017 56.099 56.100 -0.030 0.000 1.103 203 R CB 0.459 30.722 30.300 -0.062 0.000 1.283 203 R HN 0.408 nan 8.270 nan 0.000 0.534 204 M N 0.114 119.693 119.600 -0.035 0.000 2.644 204 M HA 0.615 5.095 4.480 0.000 0.000 0.316 204 M C -0.960 175.348 176.300 0.015 0.000 1.200 204 M CA -0.850 54.431 55.300 -0.032 0.000 0.944 204 M CB 2.454 35.018 32.600 -0.060 0.000 1.691 204 M HN -0.042 nan 8.290 nan 0.000 0.471 205 A N 2.049 124.904 122.820 0.058 0.000 2.437 205 A HA 0.688 5.008 4.320 0.000 0.000 0.293 205 A C -1.811 175.846 177.584 0.123 0.000 1.038 205 A CA -0.581 51.495 52.037 0.066 0.000 0.708 205 A CB 1.221 20.239 19.000 0.031 0.000 1.251 205 A HN 0.739 nan 8.150 nan 0.000 0.409 206 L N 4.095 125.362 121.223 0.073 0.000 2.353 206 L HA 0.543 4.883 4.340 0.000 0.000 0.269 206 L C -0.782 176.133 176.870 0.074 0.000 1.085 206 L CA -0.087 54.804 54.840 0.085 0.000 0.938 206 L CB 0.613 42.691 42.059 0.033 0.000 1.312 206 L HN 0.435 nan 8.230 nan 0.000 0.429 207 V N 3.370 123.372 119.914 0.147 0.000 2.644 207 V HA 0.881 5.001 4.120 0.000 0.000 0.295 207 V C 0.755 176.916 176.094 0.112 0.000 1.053 207 V CA -0.119 62.232 62.300 0.085 0.000 0.987 207 V CB 1.246 33.063 31.823 -0.011 0.000 1.006 207 V HN 0.816 nan 8.190 nan 0.000 0.472 208 G N 3.380 112.211 108.800 0.052 0.000 2.733 208 G HA2 0.753 4.713 3.960 0.000 0.000 0.297 208 G HA3 0.753 4.713 3.960 0.000 0.000 0.297 208 G C -1.563 173.344 174.900 0.013 0.000 1.422 208 G CA -0.541 44.583 45.100 0.040 0.000 0.942 208 G HN 0.552 nan 8.290 nan 0.000 0.510 209 I N 0.262 120.837 120.570 0.009 0.000 2.689 209 I HA 0.568 4.738 4.170 0.000 0.000 0.299 209 I C 1.052 177.151 176.117 -0.031 0.000 1.059 209 I CA -0.196 61.094 61.300 -0.017 0.000 1.055 209 I CB 2.307 40.304 38.000 -0.005 0.000 1.243 209 I HN 1.073 nan 8.210 nan 0.000 0.425 210 G N 3.687 112.447 108.800 -0.067 0.000 2.160 210 G HA2 -0.163 3.797 3.960 0.000 0.000 0.251 210 G HA3 -0.163 3.797 3.960 0.000 0.000 0.251 210 G C -0.187 174.663 174.900 -0.082 0.000 1.008 210 G CA 0.340 45.393 45.100 -0.079 0.000 0.724 210 G HN 0.819 nan 8.290 nan 0.000 0.514 211 V N -4.128 115.734 119.914 -0.087 0.000 3.126 211 V HA 0.890 5.010 4.120 0.000 0.000 0.314 211 V C 0.025 176.069 176.094 -0.084 0.000 1.138 211 V CA -1.309 60.948 62.300 -0.071 0.000 1.034 211 V CB 2.088 33.884 31.823 -0.044 0.000 1.075 211 V HN 0.374 nan 8.190 nan 0.000 0.442 212 K N -0.209 120.156 120.400 -0.057 0.000 2.185 212 K HA 0.357 4.677 4.320 0.000 0.000 0.269 212 K C 0.772 177.376 176.600 0.007 0.000 0.987 212 K CA -0.522 55.746 56.287 -0.032 0.000 0.865 212 K CB 1.112 33.601 32.500 -0.020 0.000 1.090 212 K HN 0.960 nan 8.250 nan 0.000 0.450 213 H N 2.063 121.101 119.070 -0.054 0.000 2.321 213 H HA -0.227 4.329 4.556 0.000 0.000 0.295 213 H C 1.785 177.101 175.328 -0.020 0.000 1.102 213 H CA 3.067 59.093 56.048 -0.038 0.000 1.266 213 H CB 0.226 29.964 29.762 -0.039 0.000 1.363 213 H HN 0.767 nan 8.280 nan 0.000 0.492 214 S N -0.305 115.439 115.700 0.073 0.000 2.374 214 S HA -0.221 4.249 4.470 0.000 0.000 0.227 214 S C 1.870 176.454 174.600 -0.026 0.000 1.037 214 S CA 1.546 59.761 58.200 0.026 0.000 1.024 214 S CB -0.234 62.990 63.200 0.042 0.000 0.861 214 S HN 0.491 nan 8.310 nan 0.000 0.456 215 D N 1.433 121.817 120.400 -0.028 0.000 2.075 215 D HA -0.026 4.614 4.640 0.000 0.000 0.196 215 D C 2.024 178.288 176.300 -0.059 0.000 0.985 215 D CA 1.242 55.223 54.000 -0.032 0.000 0.834 215 D CB -0.483 40.301 40.800 -0.027 0.000 0.987 215 D HN 0.316 nan 8.370 nan 0.000 0.452 216 L N 1.745 122.911 121.223 -0.096 0.000 2.043 216 L HA -0.196 4.144 4.340 0.000 0.000 0.212 216 L C 2.255 179.040 176.870 -0.142 0.000 1.075 216 L CA 1.805 56.576 54.840 -0.115 0.000 0.752 216 L CB -0.492 41.485 42.059 -0.137 0.000 0.891 216 L HN -0.081 nan 8.230 nan 0.000 0.432 217 K N -0.997 119.260 120.400 -0.238 0.000 2.063 217 K HA -0.291 4.029 4.320 0.000 0.000 0.208 217 K C 2.233 178.790 176.600 -0.071 0.000 1.048 217 K CA 2.022 58.184 56.287 -0.208 0.000 0.928 217 K CB -0.237 32.116 32.500 -0.245 0.000 0.713 217 K HN 0.548 nan 8.250 nan 0.000 0.442 218 Q N 0.319 120.096 119.800 -0.038 0.000 2.050 218 Q HA -0.157 4.183 4.340 0.000 0.000 0.202 218 Q C 1.940 177.986 176.000 0.076 0.000 0.980 218 Q CA 2.088 57.902 55.803 0.018 0.000 0.840 218 Q CB 0.017 28.771 28.738 0.027 0.000 0.898 218 Q HN 0.228 nan 8.270 nan 0.000 0.424 219 V N 1.325 121.282 119.914 0.072 0.000 2.252 219 V HA -0.349 3.771 4.120 0.000 0.000 0.249 219 V C 2.397 178.609 176.094 0.196 0.000 1.056 219 V CA 1.902 64.287 62.300 0.143 0.000 1.022 219 V CB -1.539 30.275 31.823 -0.014 0.000 0.641 219 V HN 0.563 nan 8.190 nan 0.000 0.445 220 A N 1.313 124.179 122.820 0.076 0.000 1.837 220 A HA -0.325 3.995 4.320 0.000 0.000 0.216 220 A C 2.225 179.853 177.584 0.074 0.000 1.210 220 A CA 2.408 54.482 52.037 0.063 0.000 0.632 220 A CB -0.940 18.066 19.000 0.010 0.000 0.843 220 A HN 0.779 nan 8.150 nan 0.000 0.448 221 E N -0.340 119.883 120.200 0.038 0.000 2.273 221 E HA -0.294 4.056 4.350 0.000 0.000 0.198 221 E C 1.829 178.426 176.600 -0.006 0.000 1.002 221 E CA 1.574 57.983 56.400 0.015 0.000 0.828 221 E CB -0.384 29.318 29.700 0.002 0.000 0.747 221 E HN 0.835 nan 8.360 nan 0.000 0.491 222 Q N -0.906 118.906 119.800 0.020 0.000 2.297 222 Q HA 0.079 4.419 4.340 0.000 0.000 0.203 222 Q C 1.200 176.991 176.000 -0.349 0.000 0.931 222 Q CA 0.778 56.493 55.803 -0.147 0.000 0.885 222 Q CB 0.225 28.884 28.738 -0.133 0.000 0.991 222 Q HN 0.322 nan 8.270 nan 0.000 0.498 223 F N -0.037 119.898 119.950 -0.024 0.000 2.557 223 F HA 0.199 4.726 4.527 0.000 0.000 0.278 223 F C 0.694 176.482 175.800 -0.021 0.000 1.051 223 F CA -0.346 57.639 58.000 -0.024 0.000 1.357 223 F CB 0.297 39.279 39.000 -0.030 0.000 1.104 223 F HN -0.149 nan 8.300 nan 0.000 0.654 224 L N 2.817 124.142 121.223 0.171 0.000 2.615 224 L HA -0.035 4.305 4.340 0.000 0.000 0.271 224 L C 0.483 177.381 176.870 0.047 0.000 1.183 224 L CA 0.008 54.900 54.840 0.087 0.000 0.933 224 L CB -0.003 42.091 42.059 0.059 0.000 1.199 224 L HN 0.296 nan 8.230 nan 0.000 0.487 225 N N 3.917 122.640 118.700 0.039 0.000 2.514 225 N HA 0.128 4.868 4.740 0.000 0.000 0.232 225 N C 0.631 176.153 175.510 0.021 0.000 1.107 225 N CA -0.500 52.561 53.050 0.019 0.000 1.174 225 N CB -0.008 38.485 38.487 0.011 0.000 1.545 225 N HN 0.475 nan 8.380 nan 0.000 0.591 226 I N 3.420 124.004 120.570 0.024 0.000 2.728 226 I HA -0.283 3.887 4.170 0.000 0.000 0.127 226 I C 0.032 176.165 176.117 0.026 0.000 0.882 226 I CA 0.073 61.391 61.300 0.030 0.000 2.784 226 I CB 0.117 38.148 38.000 0.052 0.000 0.549 226 I HN 0.220 nan 8.210 nan 0.000 0.352 227 R N 4.905 125.414 120.500 0.016 0.000 2.651 227 R HA -0.082 4.258 4.340 0.000 0.000 0.269 227 R C 0.969 177.277 176.300 0.013 0.000 0.979 227 R CA 0.875 56.982 56.100 0.011 0.000 1.096 227 R CB -0.065 30.238 30.300 0.005 0.000 0.927 227 R HN 0.834 nan 8.270 nan 0.000 0.430 228 S N -0.047 115.658 115.700 0.009 0.000 2.632 228 S HA 0.556 5.026 4.470 0.000 0.000 0.254 228 S C 0.746 175.350 174.600 0.007 0.000 1.291 228 S CA -0.010 58.194 58.200 0.008 0.000 0.974 228 S CB 0.424 63.628 63.200 0.006 0.000 1.016 228 S HN 1.035 nan 8.310 nan 0.000 0.579 229 G N -1.289 107.515 108.800 0.007 0.000 2.462 229 G HA2 0.435 4.395 3.960 0.000 0.000 0.685 229 G HA3 0.435 4.395 3.960 0.000 0.000 0.685 229 G C 0.001 174.905 174.900 0.007 0.000 1.295 229 G CA -0.193 44.911 45.100 0.007 0.000 0.941 229 G HN 1.651 nan 8.290 nan 0.000 0.554 230 A N -0.247 122.580 122.820 0.010 0.000 2.503 230 A HA 0.759 5.080 4.320 0.000 0.000 0.263 230 A C 2.073 179.663 177.584 0.010 0.000 1.258 230 A CA 1.488 53.534 52.037 0.015 0.000 0.936 230 A CB -0.600 18.419 19.000 0.032 0.000 1.070 230 A HN 2.905 nan 8.150 nan 0.000 0.522 231 G N -0.029 108.771 108.800 -0.000 0.000 2.586 231 G HA2 -0.258 3.702 3.960 0.000 0.000 0.308 231 G HA3 -0.258 3.702 3.960 0.000 0.000 0.308 231 G C 0.246 175.150 174.900 0.006 0.000 1.317 231 G CA 0.131 45.224 45.100 -0.011 0.000 0.922 231 G HN 0.757 nan 8.290 nan 0.000 0.551 232 T N 1.378 115.932 114.554 0.001 0.000 2.867 232 T HA 0.422 4.772 4.350 0.000 0.000 0.297 232 T C 0.828 175.587 174.700 0.099 0.000 0.989 232 T CA 0.725 62.845 62.100 0.035 0.000 1.159 232 T CB 0.450 69.335 68.868 0.028 0.000 0.928 232 T HN 0.778 nan 8.240 nan 0.000 0.538 233 S N 2.497 118.252 115.700 0.091 0.000 2.610 233 S HA 0.391 4.861 4.470 0.000 0.000 0.273 233 S C 0.530 175.179 174.600 0.082 0.000 1.274 233 S CA -0.813 57.458 58.200 0.118 0.000 1.023 233 S CB 1.338 64.578 63.200 0.067 0.000 0.962 233 S HN 0.733 nan 8.310 nan 0.000 0.523 234 S N 1.333 117.034 115.700 0.003 0.000 2.586 234 S HA 0.595 5.065 4.470 0.000 0.000 0.274 234 S C 0.308 174.836 174.600 -0.121 0.000 1.281 234 S CA -0.749 57.333 58.200 -0.197 0.000 1.035 234 S CB 0.403 63.179 63.200 -0.708 0.000 0.962 234 S HN 0.876 nan 8.310 nan 0.000 0.512 235 A N 4.103 126.864 122.820 -0.100 0.000 2.466 235 A HA 0.301 4.621 4.320 0.000 0.000 0.238 235 A C 0.229 177.779 177.584 -0.058 0.000 1.074 235 A CA -0.083 51.922 52.037 -0.053 0.000 0.774 235 A CB -0.038 18.942 19.000 -0.034 0.000 1.015 235 A HN 0.889 nan 8.150 nan 0.000 0.498 236 K N 0.798 121.189 120.400 -0.015 0.000 2.382 236 K HA 0.366 4.686 4.320 0.000 0.000 0.275 236 K C 0.202 176.821 176.600 0.031 0.000 1.009 236 K CA 0.298 56.591 56.287 0.009 0.000 0.970 236 K CB 0.680 33.200 32.500 0.034 0.000 0.934 236 K HN 0.716 nan 8.250 nan 0.000 0.479 237 A N 2.763 125.617 122.820 0.057 0.000 2.396 237 A HA 0.130 4.450 4.320 0.000 0.000 0.279 237 A C -0.223 177.513 177.584 0.253 0.000 1.165 237 A CA -0.157 51.963 52.037 0.139 0.000 0.824 237 A CB -0.085 18.991 19.000 0.126 0.000 1.100 237 A HN 0.600 nan 8.150 nan 0.000 0.516 238 T N 3.144 117.848 114.554 0.250 0.000 2.767 238 T HA 0.338 4.688 4.350 0.000 0.000 0.284 238 T C -0.365 174.488 174.700 0.254 0.000 0.973 238 T CA 0.122 62.354 62.100 0.219 0.000 0.996 238 T CB 0.292 69.240 68.868 0.133 0.000 0.927 238 T HN 0.485 nan 8.240 nan 0.000 0.456 239 Y N 2.281 122.632 120.300 0.085 0.000 2.346 239 Y HA 0.281 4.831 4.550 0.000 0.000 0.330 239 Y C 0.281 176.247 175.900 0.109 0.000 1.178 239 Y CA -0.121 57.958 58.100 -0.034 0.000 1.331 239 Y CB 0.636 39.049 38.460 -0.078 0.000 1.253 239 Y HN 0.852 nan 8.280 nan 0.000 0.529 240 W N 3.546 124.560 121.300 -0.478 0.000 3.298 240 W HA 0.266 4.926 4.660 0.000 0.000 0.239 240 W C 1.055 177.482 176.519 -0.153 0.000 1.082 240 W CA 0.848 58.070 57.345 -0.206 0.000 1.711 240 W CB -0.155 29.193 29.460 -0.187 0.000 0.944 240 W HN 0.803 nan 8.180 nan 0.000 0.712 241 G N 1.786 110.222 108.800 -0.607 0.000 2.248 241 G HA2 -0.025 3.935 3.960 0.000 0.000 0.263 241 G HA3 -0.025 3.935 3.960 0.000 0.000 0.263 241 G C 0.429 174.864 174.900 -0.774 0.000 1.082 241 G CA 0.234 45.095 45.100 -0.398 0.000 0.863 241 G HN 0.699 nan 8.290 nan 0.000 0.495 242 G N -0.968 107.033 108.800 -1.332 0.000 2.525 242 G HA2 0.657 4.617 3.960 0.000 0.000 0.287 242 G HA3 0.657 4.617 3.960 0.000 0.000 0.287 242 G C -0.129 174.331 174.900 -0.733 0.000 1.350 242 G CA 0.214 44.348 45.100 -1.610 0.000 1.039 242 G HN 0.872 nan 8.290 nan 0.000 0.513 243 E N -0.961 118.924 120.200 -0.525 0.000 2.294 243 E HA 0.409 4.760 4.350 0.000 0.000 0.272 243 E C -1.330 175.182 176.600 -0.148 0.000 0.896 243 E CA -0.535 55.708 56.400 -0.261 0.000 0.802 243 E CB 1.234 30.834 29.700 -0.166 0.000 1.267 243 E HN 0.338 nan 8.360 nan 0.000 0.406 244 I N 4.318 124.820 120.570 -0.113 0.000 2.406 244 I HA 0.472 4.642 4.170 0.000 0.000 0.290 244 I C -0.301 175.778 176.117 -0.064 0.000 0.999 244 I CA -0.823 60.452 61.300 -0.041 0.000 1.124 244 I CB 1.691 39.696 38.000 0.009 0.000 1.289 244 I HN 0.384 nan 8.210 nan 0.000 0.441 245 R N 4.866 125.334 120.500 -0.054 0.000 2.388 245 R HA 0.283 4.623 4.340 0.000 0.000 0.314 245 R C -0.623 175.652 176.300 -0.042 0.000 0.959 245 R CA -0.604 55.445 56.100 -0.085 0.000 0.851 245 R CB 1.906 32.115 30.300 -0.152 0.000 1.168 245 R HN 0.542 nan 8.270 nan 0.000 0.472 246 E N 3.299 123.479 120.200 -0.033 0.000 1.993 246 E HA 0.024 4.374 4.350 0.000 0.000 0.271 246 E C -0.844 175.740 176.600 -0.026 0.000 1.008 246 E CA -0.689 55.703 56.400 -0.012 0.000 0.814 246 E CB 0.909 30.616 29.700 0.011 0.000 1.098 246 E HN 0.300 nan 8.360 nan 0.000 0.407 247 Q N 4.228 124.010 119.800 -0.031 0.000 2.369 247 Q HA 0.048 4.388 4.340 0.000 0.000 0.247 247 Q C -0.298 175.669 176.000 -0.055 0.000 1.083 247 Q CA 0.410 56.190 55.803 -0.040 0.000 0.905 247 Q CB 0.064 28.784 28.738 -0.030 0.000 1.305 247 Q HN 0.704 nan 8.270 nan 0.000 0.465 248 N N 2.447 121.096 118.700 -0.085 0.000 2.197 248 N HA 0.185 4.925 4.740 0.000 0.000 0.228 248 N C 0.753 176.111 175.510 -0.253 0.000 1.212 248 N CA 0.031 52.982 53.050 -0.165 0.000 0.883 248 N CB 0.639 39.009 38.487 -0.196 0.000 1.107 248 N HN 0.689 nan 8.380 nan 0.000 0.519 249 G N 1.146 109.858 108.800 -0.146 0.000 2.212 249 G HA2 -0.302 3.658 3.960 0.000 0.000 0.266 249 G HA3 -0.302 3.658 3.960 0.000 0.000 0.266 249 G C -0.059 174.801 174.900 -0.066 0.000 0.978 249 G CA 0.299 45.333 45.100 -0.110 0.000 0.632 249 G HN 0.556 nan 8.290 nan 0.000 0.537 250 H N 1.231 120.307 119.070 0.009 0.000 2.972 250 H HA 0.270 4.826 4.556 0.000 0.000 0.343 250 H C 2.190 177.531 175.328 0.022 0.000 1.054 250 H CA 0.755 56.814 56.048 0.018 0.000 1.412 250 H CB 1.054 30.831 29.762 0.025 0.000 1.385 250 H HN 0.422 nan 8.280 nan 0.000 0.600 251 S N 2.866 118.670 115.700 0.173 0.000 2.400 251 S HA -0.059 4.411 4.470 0.000 0.000 0.232 251 S C 0.999 175.651 174.600 0.086 0.000 1.025 251 S CA 0.592 58.848 58.200 0.093 0.000 0.993 251 S CB 0.054 63.297 63.200 0.071 0.000 0.808 251 S HN 0.376 nan 8.310 nan 0.000 0.478 252 L N 1.867 123.161 121.223 0.118 0.000 2.322 252 L HA 0.568 4.908 4.340 0.000 0.000 0.279 252 L C -0.863 176.103 176.870 0.161 0.000 1.036 252 L CA -0.902 54.007 54.840 0.115 0.000 0.807 252 L CB 1.794 43.929 42.059 0.128 0.000 1.226 252 L HN 0.019 nan 8.230 nan 0.000 0.433 253 V N 1.957 121.926 119.914 0.093 0.000 2.384 253 V HA 0.322 4.442 4.120 0.000 0.000 0.287 253 V C -0.176 175.933 176.094 0.025 0.000 1.020 253 V CA -0.605 61.741 62.300 0.077 0.000 0.850 253 V CB 1.194 33.019 31.823 0.003 0.000 0.987 253 V HN 0.604 nan 8.190 nan 0.000 0.436 254 H N 3.368 122.392 119.070 -0.076 0.000 2.489 254 H HA 0.761 5.317 4.556 0.000 0.000 0.322 254 H C -0.074 175.060 175.328 -0.323 0.000 1.091 254 H CA -0.232 55.702 56.048 -0.190 0.000 1.291 254 H CB 2.138 31.868 29.762 -0.053 0.000 1.436 254 H HN 0.779 nan 8.280 nan 0.000 0.480 255 A N 2.102 124.637 122.820 -0.475 0.000 2.486 255 A HA 0.730 5.050 4.320 0.000 0.000 0.300 255 A C -1.321 175.874 177.584 -0.649 0.000 1.048 255 A CA -0.463 51.321 52.037 -0.422 0.000 0.696 255 A CB 1.719 20.572 19.000 -0.244 0.000 1.278 255 A HN 0.736 nan 8.150 nan 0.000 0.405 256 A N 1.032 123.556 122.820 -0.493 0.000 2.398 256 A HA 0.706 5.026 4.320 0.000 0.000 0.301 256 A C -1.290 176.014 177.584 -0.467 0.000 1.041 256 A CA -0.442 51.302 52.037 -0.489 0.000 0.711 256 A CB 1.446 20.237 19.000 -0.348 0.000 1.240 256 A HN 1.440 nan 8.150 nan 0.000 0.420 257 V N 3.150 122.669 119.914 -0.659 0.000 2.487 257 V HA 0.699 4.819 4.120 0.000 0.000 0.298 257 V C 0.074 176.010 176.094 -0.264 0.000 1.028 257 V CA -0.354 61.644 62.300 -0.503 0.000 0.860 257 V CB 1.206 32.626 31.823 -0.671 0.000 0.991 257 V HN 1.296 nan 8.190 nan 0.000 0.427 258 V N 1.939 121.819 119.914 -0.057 0.000 3.156 258 V HA 0.923 5.043 4.120 0.000 0.000 0.310 258 V C -0.445 175.763 176.094 0.190 0.000 1.234 258 V CA -0.507 61.886 62.300 0.156 0.000 1.065 258 V CB 2.362 34.263 31.823 0.129 0.000 1.088 258 V HN 0.710 nan 8.190 nan 0.000 0.451 259 T N 0.239 114.960 114.554 0.279 0.000 2.883 259 T HA 0.407 4.757 4.350 0.000 0.000 0.301 259 T C -0.994 173.795 174.700 0.148 0.000 1.158 259 T CA -0.429 61.765 62.100 0.156 0.000 1.007 259 T CB 1.912 70.848 68.868 0.113 0.000 1.186 259 T HN 1.077 nan 8.240 nan 0.000 0.499 260 E N 0.913 121.077 120.200 -0.059 0.000 2.292 260 E HA 0.397 4.747 4.350 0.000 0.000 0.265 260 E C 0.529 177.102 176.600 -0.045 0.000 1.093 260 E CA -0.205 56.177 56.400 -0.030 0.000 0.922 260 E CB 0.005 29.534 29.700 -0.285 0.000 1.001 260 E HN 0.705 nan 8.360 nan 0.000 0.444 261 G N 3.020 111.778 108.800 -0.071 0.000 2.736 261 G HA2 0.587 4.547 3.960 0.000 0.000 0.229 261 G HA3 0.587 4.547 3.960 0.000 0.000 0.229 261 G C -0.543 174.259 174.900 -0.163 0.000 1.380 261 G CA -0.194 44.686 45.100 -0.368 0.000 1.040 261 G HN 0.723 nan 8.290 nan 0.000 0.568 262 A N -1.213 121.497 122.820 -0.184 0.000 2.332 262 A HA 0.698 5.018 4.320 0.000 0.000 0.258 262 A C 0.653 178.262 177.584 0.042 0.000 1.087 262 A CA 0.489 52.551 52.037 0.042 0.000 0.802 262 A CB 0.250 19.349 19.000 0.165 0.000 1.042 262 A HN 1.592 nan 8.150 nan 0.000 0.489 263 A N 0.473 123.339 122.820 0.077 0.000 2.248 263 A HA 0.612 4.932 4.320 0.000 0.000 0.316 263 A C 0.157 177.782 177.584 0.068 0.000 1.101 263 A CA -0.498 51.593 52.037 0.090 0.000 0.875 263 A CB 0.064 19.129 19.000 0.107 0.000 1.207 263 A HN 1.122 nan 8.150 nan 0.000 0.504 264 V N 0.537 120.495 119.914 0.072 0.000 2.763 264 V HA 0.403 4.523 4.120 0.000 0.000 0.306 264 V C 1.225 177.349 176.094 0.050 0.000 1.059 264 V CA 1.197 63.530 62.300 0.054 0.000 1.138 264 V CB -0.062 31.802 31.823 0.068 0.000 0.940 264 V HN 2.016 nan 8.190 nan 0.000 0.489 265 G N 3.272 112.093 108.800 0.034 0.000 2.587 265 G HA2 0.004 3.964 3.960 0.000 0.000 0.245 265 G HA3 0.004 3.964 3.960 0.000 0.000 0.245 265 G C -0.198 174.721 174.900 0.032 0.000 0.959 265 G CA 0.313 45.429 45.100 0.026 0.000 1.268 265 G HN 1.422 nan 8.290 nan 0.000 0.448 266 S N 0.363 116.080 115.700 0.029 0.000 2.580 266 S HA 0.776 5.246 4.470 0.000 0.000 0.281 266 S C 0.883 175.499 174.600 0.028 0.000 1.129 266 S CA 0.558 58.780 58.200 0.036 0.000 0.862 266 S CB 0.959 64.195 63.200 0.061 0.000 1.090 266 S HN 2.047 nan 8.310 nan 0.000 0.451 267 A N 2.171 125.001 122.820 0.018 0.000 2.119 267 A HA 0.145 4.465 4.320 0.000 0.000 0.216 267 A C 1.623 179.209 177.584 0.004 0.000 1.152 267 A CA 1.380 53.417 52.037 0.001 0.000 0.708 267 A CB -0.504 18.490 19.000 -0.010 0.000 0.805 267 A HN 0.890 nan 8.150 nan 0.000 0.460 268 E N 0.144 120.366 120.200 0.036 0.000 2.152 268 E HA -0.022 4.328 4.350 0.000 0.000 0.192 268 E C 2.065 178.758 176.600 0.156 0.000 0.983 268 E CA 0.761 57.200 56.400 0.065 0.000 0.818 268 E CB -0.202 29.574 29.700 0.127 0.000 0.758 268 E HN 0.530 nan 8.360 nan 0.000 0.467 269 A N 1.885 124.793 122.820 0.148 0.000 1.841 269 A HA -0.268 4.052 4.320 0.000 0.000 0.216 269 A C 1.998 179.663 177.584 0.135 0.000 1.199 269 A CA 1.812 53.949 52.037 0.167 0.000 0.621 269 A CB -0.962 18.090 19.000 0.085 0.000 0.835 269 A HN 0.325 nan 8.150 nan 0.000 0.445 270 N N 0.269 119.002 118.700 0.055 0.000 2.132 270 N HA -0.240 4.501 4.740 0.000 0.000 0.191 270 N C 1.910 177.420 175.510 -0.001 0.000 1.015 270 N CA 1.631 54.694 53.050 0.022 0.000 0.864 270 N CB -0.427 38.052 38.487 -0.014 0.000 1.006 270 N HN 0.538 nan 8.380 nan 0.000 0.430 271 A N 0.675 123.458 122.820 -0.061 0.000 1.877 271 A HA -0.100 4.220 4.320 0.000 0.000 0.216 271 A C 2.058 179.495 177.584 -0.245 0.000 1.186 271 A CA 1.096 53.016 52.037 -0.195 0.000 0.620 271 A CB -0.927 17.869 19.000 -0.339 0.000 0.822 271 A HN 0.216 nan 8.150 nan 0.000 0.443 272 F N 0.646 120.515 119.950 -0.134 0.000 2.146 272 F HA -0.144 4.383 4.527 0.000 0.000 0.298 272 F C 2.862 178.665 175.800 0.006 0.000 1.096 272 F CA 1.474 59.342 58.000 -0.220 0.000 1.275 272 F CB -0.321 38.519 39.000 -0.268 0.000 1.008 272 F HN 0.133 nan 8.300 nan 0.000 0.480 273 S N 0.050 115.883 115.700 0.222 0.000 2.365 273 S HA -0.190 4.280 4.470 0.000 0.000 0.225 273 S C 2.216 176.962 174.600 0.244 0.000 1.039 273 S CA 1.512 59.838 58.200 0.209 0.000 1.033 273 S CB -0.643 62.654 63.200 0.161 0.000 0.887 273 S HN 0.136 nan 8.310 nan 0.000 0.447 274 V N 1.706 121.712 119.914 0.153 0.000 2.307 274 V HA -0.096 4.024 4.120 0.000 0.000 0.245 274 V C 2.228 178.401 176.094 0.131 0.000 1.045 274 V CA 1.487 63.869 62.300 0.136 0.000 1.024 274 V CB -0.711 31.134 31.823 0.037 0.000 0.651 274 V HN 0.390 nan 8.190 nan 0.000 0.449 275 L N 0.217 121.479 121.223 0.064 0.000 2.127 275 L HA -0.230 4.110 4.340 0.000 0.000 0.211 275 L C 2.417 179.423 176.870 0.227 0.000 1.089 275 L CA 2.211 57.100 54.840 0.080 0.000 0.757 275 L CB -0.821 41.201 42.059 -0.062 0.000 0.899 275 L HN 0.443 nan 8.230 nan 0.000 0.434 276 Q N -1.297 118.680 119.800 0.294 0.000 2.002 276 Q HA -0.258 4.082 4.340 0.000 0.000 0.204 276 Q C 2.182 178.219 176.000 0.061 0.000 0.988 276 Q CA 2.007 57.944 55.803 0.224 0.000 0.843 276 Q CB -0.294 28.519 28.738 0.125 0.000 0.908 276 Q HN 0.655 nan 8.270 nan 0.000 0.420 277 H N -0.761 118.379 119.070 0.117 0.000 2.489 277 H HA -0.064 4.492 4.556 0.000 0.000 0.293 277 H C 2.118 177.487 175.328 0.068 0.000 1.066 277 H CA 1.280 57.376 56.048 0.079 0.000 1.305 277 H CB 0.297 30.093 29.762 0.058 0.000 1.386 277 H HN 0.179 nan 8.280 nan 0.000 0.551 278 V N 0.773 120.791 119.914 0.173 0.000 2.488 278 V HA -0.166 3.954 4.120 0.000 0.000 0.246 278 V C 2.603 178.755 176.094 0.097 0.000 1.046 278 V CA 0.934 63.302 62.300 0.112 0.000 1.053 278 V CB -0.294 31.577 31.823 0.081 0.000 0.679 278 V HN 0.238 nan 8.190 nan 0.000 0.458 279 L N -0.067 121.221 121.223 0.108 0.000 2.095 279 L HA 0.326 4.666 4.340 0.000 0.000 0.204 279 L C 1.094 178.018 176.870 0.091 0.000 1.080 279 L CA 1.254 56.147 54.840 0.089 0.000 0.759 279 L CB -0.132 41.986 42.059 0.098 0.000 0.914 279 L HN 0.527 nan 8.230 nan 0.000 0.439 280 G N -0.232 108.621 108.800 0.089 0.000 2.486 280 G HA2 0.252 4.212 3.960 0.000 0.000 0.220 280 G HA3 0.252 4.212 3.960 0.000 0.000 0.220 280 G C -0.683 174.254 174.900 0.062 0.000 1.313 280 G CA -0.388 44.772 45.100 0.100 0.000 1.187 280 G HN 0.180 nan 8.290 nan 0.000 0.599 281 A N 1.528 124.356 122.820 0.013 0.000 3.158 281 A HA 0.950 5.270 4.320 0.000 0.000 0.319 281 A C 1.190 178.778 177.584 0.007 0.000 1.204 281 A CA 0.619 52.617 52.037 -0.066 0.000 0.992 281 A CB -0.123 18.660 19.000 -0.361 0.000 1.110 281 A HN 2.735 nan 8.150 nan 0.000 0.519 282 G N 1.579 110.413 108.800 0.056 0.000 2.692 282 G HA2 -0.005 3.955 3.960 0.000 0.000 0.686 282 G HA3 -0.005 3.955 3.960 0.000 0.000 0.686 282 G C -2.487 172.447 174.900 0.056 0.000 1.243 282 G CA -0.501 44.636 45.100 0.060 0.000 0.782 282 G HN 0.640 nan 8.290 nan 0.000 0.625 283 P HA 0.482 nan 4.420 nan 0.000 0.274 283 P C 0.646 177.946 177.300 0.001 0.000 1.231 283 P CA -0.465 62.635 63.100 -0.000 0.000 0.790 283 P CB 1.153 32.850 31.700 -0.005 0.000 0.951 284 L N 0.710 121.922 121.223 -0.018 0.000 2.749 284 L HA 0.357 4.697 4.340 0.000 0.000 0.242 284 L C 0.793 177.651 176.870 -0.019 0.000 1.103 284 L CA 0.163 54.998 54.840 -0.008 0.000 0.906 284 L CB 0.194 42.251 42.059 -0.004 0.000 1.228 284 L HN 0.263 nan 8.230 nan 0.000 0.517 285 I N 0.356 120.904 120.570 -0.036 0.000 2.465 285 I HA 0.211 4.381 4.170 0.000 0.000 0.291 285 I C -0.039 176.055 176.117 -0.037 0.000 1.014 285 I CA -0.695 60.583 61.300 -0.036 0.000 1.093 285 I CB 2.151 40.123 38.000 -0.047 0.000 1.267 285 I HN -0.059 nan 8.210 nan 0.000 0.431 286 K N 6.233 126.618 120.400 -0.026 0.000 2.436 286 K HA 0.135 4.455 4.320 0.000 0.000 0.282 286 K C 0.486 177.069 176.600 -0.027 0.000 1.044 286 K CA 0.287 56.561 56.287 -0.022 0.000 1.028 286 K CB 0.269 32.760 32.500 -0.014 0.000 0.919 286 K HN 0.595 nan 8.250 nan 0.000 0.474 287 R N 0.830 121.313 120.500 -0.028 0.000 4.016 287 R HA -0.190 4.150 4.340 0.000 0.000 0.385 287 R C 0.476 176.749 176.300 -0.046 0.000 1.158 287 R CA 0.937 57.019 56.100 -0.030 0.000 1.117 287 R CB -1.996 28.292 30.300 -0.021 0.000 1.635 287 R HN 0.843 nan 8.270 nan 0.000 0.560 288 G N 0.039 108.801 108.800 -0.062 0.000 2.504 288 G HA2 0.409 4.369 3.960 0.000 0.000 0.288 288 G HA3 0.409 4.369 3.960 0.000 0.000 0.288 288 G C -0.282 174.528 174.900 -0.150 0.000 1.182 288 G CA 0.052 45.102 45.100 -0.084 0.000 0.894 288 G HN 0.072 nan 8.290 nan 0.000 0.521 289 S N -1.010 114.588 115.700 -0.171 0.000 2.632 289 S HA 0.500 4.970 4.470 0.000 0.000 0.271 289 S C 0.342 174.733 174.600 -0.349 0.000 1.260 289 S CA -0.489 57.528 58.200 -0.305 0.000 1.010 289 S CB 0.841 63.934 63.200 -0.177 0.000 0.965 289 S HN 0.450 nan 8.310 nan 0.000 0.534 290 S N 2.635 117.991 115.700 -0.574 0.000 2.474 290 S HA 0.271 4.741 4.470 0.000 0.000 0.320 290 S C 0.959 175.436 174.600 -0.204 0.000 1.067 290 S CA -0.806 57.179 58.200 -0.358 0.000 1.127 290 S CB 1.102 64.063 63.200 -0.398 0.000 0.971 290 S HN 0.570 nan 8.310 nan 0.000 0.472 291 V N 2.744 122.592 119.914 -0.109 0.000 2.488 291 V HA -0.076 4.044 4.120 0.000 0.000 0.246 291 V C 2.068 178.154 176.094 -0.014 0.000 1.046 291 V CA 1.351 63.624 62.300 -0.046 0.000 1.053 291 V CB -0.817 30.986 31.823 -0.033 0.000 0.679 291 V HN 0.720 nan 8.190 nan 0.000 0.458 292 T N -0.005 114.540 114.554 -0.014 0.000 3.228 292 T HA -0.027 4.323 4.350 0.000 0.000 0.261 292 T C 0.869 175.589 174.700 0.033 0.000 1.171 292 T CA 0.801 62.907 62.100 0.011 0.000 1.056 292 T CB -0.236 68.640 68.868 0.012 0.000 0.938 292 T HN 0.330 nan 8.240 nan 0.000 0.539 293 S N 1.155 116.875 115.700 0.033 0.000 2.532 293 S HA 0.267 4.737 4.470 0.000 0.000 0.318 293 S C 1.317 175.976 174.600 0.098 0.000 1.083 293 S CA -0.912 57.336 58.200 0.078 0.000 1.131 293 S CB 0.304 63.566 63.200 0.104 0.000 0.973 293 S HN 0.070 nan 8.310 nan 0.000 0.468 294 K N 3.066 123.511 120.400 0.077 0.000 2.009 294 K HA -0.117 4.203 4.320 0.000 0.000 0.210 294 K C 1.780 178.417 176.600 0.061 0.000 1.049 294 K CA 1.058 57.380 56.287 0.058 0.000 0.929 294 K CB -0.559 31.965 32.500 0.041 0.000 0.714 294 K HN 0.575 nan 8.250 nan 0.000 0.440 295 L N 0.533 121.794 121.223 0.063 0.000 1.989 295 L HA -0.206 4.134 4.340 0.000 0.000 0.211 295 L C 2.376 179.302 176.870 0.094 0.000 1.071 295 L CA 1.689 56.544 54.840 0.025 0.000 0.749 295 L CB -0.935 41.130 42.059 0.011 0.000 0.890 295 L HN 0.137 nan 8.230 nan 0.000 0.431 296 Y N 0.104 120.447 120.300 0.071 0.000 2.070 296 Y HA -0.299 4.251 4.550 0.000 0.000 0.280 296 Y C 2.715 178.715 175.900 0.167 0.000 1.148 296 Y CA 2.145 60.353 58.100 0.179 0.000 1.125 296 Y CB -0.454 38.091 38.460 0.143 0.000 0.975 296 Y HN 0.306 nan 8.280 nan 0.000 0.492 297 Q N -0.331 119.699 119.800 0.384 0.000 2.152 297 Q HA -0.187 4.153 4.340 0.000 0.000 0.206 297 Q C 2.466 178.541 176.000 0.125 0.000 0.985 297 Q CA 1.544 57.488 55.803 0.235 0.000 0.863 297 Q CB -1.106 27.706 28.738 0.124 0.000 0.904 297 Q HN 0.668 nan 8.270 nan 0.000 0.422 298 G N -0.019 108.816 108.800 0.057 0.000 2.404 298 G HA2 -0.147 3.813 3.960 0.000 0.000 0.215 298 G HA3 -0.147 3.813 3.960 0.000 0.000 0.215 298 G C 1.629 176.463 174.900 -0.109 0.000 1.174 298 G CA 0.880 45.964 45.100 -0.028 0.000 0.780 298 G HN 0.275 nan 8.290 nan 0.000 0.537 299 V N 1.747 121.544 119.914 -0.194 0.000 2.343 299 V HA -0.139 3.981 4.120 0.000 0.000 0.247 299 V C 3.339 179.104 176.094 -0.548 0.000 1.051 299 V CA 1.937 63.956 62.300 -0.468 0.000 1.036 299 V CB -0.931 30.446 31.823 -0.743 0.000 0.654 299 V HN 0.473 nan 8.190 nan 0.000 0.451 300 A N 0.298 122.989 122.820 -0.216 0.000 1.883 300 A HA -0.284 4.036 4.320 0.000 0.000 0.217 300 A C 2.256 179.846 177.584 0.010 0.000 1.186 300 A CA 2.216 54.321 52.037 0.113 0.000 0.624 300 A CB -0.495 18.767 19.000 0.436 0.000 0.822 300 A HN 0.591 nan 8.150 nan 0.000 0.444 301 K N -0.309 120.084 120.400 -0.012 0.000 2.280 301 K HA 0.002 4.322 4.320 0.000 0.000 0.202 301 K C 2.094 178.653 176.600 -0.068 0.000 1.047 301 K CA 0.987 57.261 56.287 -0.023 0.000 0.942 301 K CB -0.253 32.237 32.500 -0.017 0.000 0.739 301 K HN 0.473 nan 8.250 nan 0.000 0.457 302 A N 0.734 123.476 122.820 -0.131 0.000 1.903 302 A HA -0.015 4.305 4.320 0.000 0.000 0.213 302 A C 1.423 178.909 177.584 -0.163 0.000 1.185 302 A CA 1.000 52.950 52.037 -0.145 0.000 0.628 302 A CB 0.098 18.991 19.000 -0.178 0.000 0.830 302 A HN 0.225 nan 8.150 nan 0.000 0.446 303 T N -2.469 111.953 114.554 -0.219 0.000 2.932 303 T HA 0.467 4.817 4.350 0.000 0.000 0.289 303 T C 0.736 175.358 174.700 -0.129 0.000 1.039 303 T CA 0.232 62.195 62.100 -0.228 0.000 1.024 303 T CB 1.654 70.356 68.868 -0.277 0.000 1.090 303 T HN 0.105 nan 8.240 nan 0.000 0.496 304 T N 2.066 116.523 114.554 -0.162 0.000 3.015 304 T HA 0.180 4.530 4.350 0.000 0.000 0.250 304 T C 0.615 175.313 174.700 -0.003 0.000 1.057 304 T CA 0.061 62.125 62.100 -0.060 0.000 1.066 304 T CB 0.203 69.025 68.868 -0.077 0.000 0.959 304 T HN 0.423 nan 8.240 nan 0.000 0.488 305 Q N 1.557 121.334 119.800 -0.038 0.000 2.317 305 Q HA 0.343 4.683 4.340 0.000 0.000 0.229 305 Q C -2.506 173.592 176.000 0.162 0.000 0.984 305 Q CA -2.485 53.358 55.803 0.067 0.000 0.911 305 Q CB -0.316 28.498 28.738 0.127 0.000 1.217 305 Q HN 0.117 nan 8.270 nan 0.000 0.501 306 P HA 0.033 nan 4.420 nan 0.000 0.266 306 P C -0.899 176.482 177.300 0.135 0.000 1.195 306 P CA 0.418 63.555 63.100 0.062 0.000 0.768 306 P CB 0.247 31.964 31.700 0.028 0.000 0.838 307 F N -0.491 119.423 119.950 -0.061 0.000 3.169 307 F HA 0.770 5.297 4.527 0.000 0.000 0.325 307 F C -2.056 173.640 175.800 -0.174 0.000 1.175 307 F CA -0.955 56.975 58.000 -0.116 0.000 0.887 307 F CB 1.276 40.187 39.000 -0.149 0.000 1.457 307 F HN 0.145 nan 8.300 nan 0.000 0.496 308 D N 0.687 121.131 120.400 0.073 0.000 2.795 308 D HA 0.567 5.207 4.640 0.000 0.000 0.206 308 D C -1.850 174.520 176.300 0.116 0.000 1.278 308 D CA 0.038 53.977 54.000 -0.101 0.000 0.839 308 D CB 2.038 42.797 40.800 -0.069 0.000 1.700 308 D HN 1.117 nan 8.370 nan 0.000 0.549 309 A N 1.826 124.684 122.820 0.064 0.000 2.414 309 A HA 0.856 5.176 4.320 0.000 0.000 0.306 309 A C -0.871 176.805 177.584 0.154 0.000 1.054 309 A CA -0.432 51.674 52.037 0.115 0.000 0.724 309 A CB 1.799 20.820 19.000 0.035 0.000 1.267 309 A HN 0.330 nan 8.150 nan 0.000 0.418 310 S N -0.584 115.232 115.700 0.193 0.000 2.570 310 S HA 0.719 5.190 4.470 0.000 0.000 0.270 310 S C -0.486 174.207 174.600 0.155 0.000 1.149 310 S CA -0.033 58.268 58.200 0.168 0.000 0.837 310 S CB 1.827 65.120 63.200 0.155 0.000 1.124 310 S HN 1.725 nan 8.310 nan 0.000 0.465 311 A N 1.623 124.484 122.820 0.068 0.000 2.309 311 A HA 0.646 4.966 4.320 0.000 0.000 0.290 311 A C -0.729 176.819 177.584 -0.060 0.000 1.206 311 A CA -0.153 51.860 52.037 -0.040 0.000 0.850 311 A CB -0.418 18.557 19.000 -0.041 0.000 1.118 311 A HN 0.631 nan 8.150 nan 0.000 0.523 312 F N 3.229 123.014 119.950 -0.274 0.000 2.385 312 F HA 0.596 5.123 4.527 0.000 0.000 0.336 312 F C -0.005 175.603 175.800 -0.320 0.000 1.100 312 F CA -0.498 57.373 58.000 -0.214 0.000 1.116 312 F CB 1.210 40.133 39.000 -0.129 0.000 1.166 312 F HN 0.604 nan 8.300 nan 0.000 0.511 313 N N 4.297 122.425 118.700 -0.954 0.000 2.578 313 N HA 0.482 5.222 4.740 0.000 0.000 0.282 313 N C -2.344 172.784 175.510 -0.637 0.000 1.119 313 N CA -0.435 52.284 53.050 -0.551 0.000 0.948 313 N CB 1.599 40.027 38.487 -0.098 0.000 1.546 313 N HN 0.347 nan 8.380 nan 0.000 0.525 314 V N 2.666 122.277 119.914 -0.505 0.000 2.656 314 V HA 0.626 4.746 4.120 0.000 0.000 0.307 314 V C -0.823 175.055 176.094 -0.360 0.000 1.051 314 V CA -0.935 61.092 62.300 -0.456 0.000 0.893 314 V CB 1.993 33.554 31.823 -0.435 0.000 0.999 314 V HN 0.646 nan 8.190 nan 0.000 0.426 315 N N 3.009 121.475 118.700 -0.390 0.000 2.442 315 N HA 0.572 5.312 4.740 0.000 0.000 0.274 315 N C -1.298 174.043 175.510 -0.282 0.000 1.002 315 N CA -0.308 52.603 53.050 -0.232 0.000 0.910 315 N CB 1.921 40.353 38.487 -0.091 0.000 1.244 315 N HN 0.649 nan 8.380 nan 0.000 0.492 316 Y N -0.245 120.097 120.300 0.070 0.000 2.631 316 Y HA 0.170 4.720 4.550 0.000 0.000 0.328 316 Y C 2.058 177.995 175.900 0.063 0.000 1.118 316 Y CA -0.827 57.314 58.100 0.067 0.000 1.206 316 Y CB 1.148 39.642 38.460 0.057 0.000 1.337 316 Y HN 0.506 nan 8.280 nan 0.000 0.515 317 S N 0.166 116.022 115.700 0.259 0.000 2.377 317 S HA -0.263 4.207 4.470 0.000 0.000 0.224 317 S C 0.905 175.585 174.600 0.133 0.000 1.042 317 S CA 2.086 60.380 58.200 0.157 0.000 1.086 317 S CB -0.549 62.729 63.200 0.131 0.000 0.995 317 S HN 0.840 nan 8.310 nan 0.000 0.428 318 D N 0.260 120.738 120.400 0.130 0.000 2.463 318 D HA 0.540 5.180 4.640 0.000 0.000 0.224 318 D C 0.233 176.631 176.300 0.163 0.000 1.174 318 D CA -0.058 54.012 54.000 0.117 0.000 0.829 318 D CB 0.292 41.140 40.800 0.079 0.000 0.993 318 D HN 0.358 nan 8.370 nan 0.000 0.497 319 S N -2.213 113.617 115.700 0.216 0.000 2.655 319 S HA 0.649 5.120 4.470 0.000 0.000 0.263 319 S C -1.347 173.437 174.600 0.306 0.000 1.091 319 S CA -0.295 58.071 58.200 0.277 0.000 0.865 319 S CB 0.854 64.296 63.200 0.403 0.000 1.146 319 S HN 0.614 nan 8.310 nan 0.000 0.482 320 G N 0.042 109.029 108.800 0.313 0.000 2.550 320 G HA2 0.621 4.581 3.960 0.000 0.000 0.293 320 G HA3 0.621 4.581 3.960 0.000 0.000 0.293 320 G C -2.418 172.615 174.900 0.222 0.000 1.402 320 G CA -0.562 44.661 45.100 0.205 0.000 0.784 320 G HN 0.802 nan 8.290 nan 0.000 0.482 321 L N -0.296 121.011 121.223 0.140 0.000 2.422 321 L HA 0.763 5.103 4.340 0.000 0.000 0.264 321 L C -1.524 175.445 176.870 0.166 0.000 0.984 321 L CA -0.769 54.194 54.840 0.204 0.000 0.819 321 L CB 2.672 44.926 42.059 0.324 0.000 1.330 321 L HN 0.582 nan 8.230 nan 0.000 0.410 322 F N 0.909 120.891 119.950 0.054 0.000 2.591 322 F HA 0.853 5.380 4.527 0.000 0.000 0.309 322 F C -0.004 175.944 175.800 0.245 0.000 1.098 322 F CA 0.131 58.154 58.000 0.039 0.000 0.937 322 F CB 2.226 41.067 39.000 -0.264 0.000 1.250 322 F HN 0.542 nan 8.300 nan 0.000 0.447 323 G N 3.069 111.487 108.800 -0.638 0.000 2.399 323 G HA2 0.379 4.339 3.960 0.000 0.000 0.256 323 G HA3 0.379 4.339 3.960 0.000 0.000 0.256 323 G C -2.066 172.649 174.900 -0.308 0.000 1.236 323 G CA -0.188 44.708 45.100 -0.341 0.000 0.914 323 G HN 1.030 nan 8.290 nan 0.000 0.482 324 F N -1.111 118.749 119.950 -0.151 0.000 2.576 324 F HA 0.852 5.379 4.527 0.000 0.000 0.313 324 F C -1.323 174.486 175.800 0.015 0.000 1.078 324 F CA -1.840 56.115 58.000 -0.074 0.000 0.921 324 F CB 1.864 40.800 39.000 -0.107 0.000 1.232 324 F HN 0.599 nan 8.300 nan 0.000 0.459 325 Y N 2.365 122.741 120.300 0.126 0.000 2.335 325 Y HA 0.617 5.167 4.550 0.000 0.000 0.338 325 Y C -0.183 175.784 175.900 0.112 0.000 0.977 325 Y CA -0.325 57.789 58.100 0.024 0.000 1.114 325 Y CB 1.649 40.109 38.460 -0.000 0.000 1.182 325 Y HN 1.013 nan 8.280 nan 0.000 0.463 326 T N 4.025 118.485 114.554 -0.158 0.000 2.926 326 T HA 0.787 5.137 4.350 0.000 0.000 0.289 326 T C -1.020 173.546 174.700 -0.224 0.000 1.054 326 T CA -0.805 61.269 62.100 -0.043 0.000 1.015 326 T CB 1.695 70.570 68.868 0.012 0.000 1.167 326 T HN 0.528 nan 8.240 nan 0.000 0.526 327 I N 1.960 122.457 120.570 -0.121 0.000 2.586 327 I HA 0.511 4.681 4.170 0.000 0.000 0.288 327 I C -0.549 175.528 176.117 -0.067 0.000 1.147 327 I CA -0.671 60.480 61.300 -0.249 0.000 1.047 327 I CB 2.172 39.982 38.000 -0.316 0.000 1.244 327 I HN 1.052 nan 8.210 nan 0.000 0.429 328 S N 3.808 119.480 115.700 -0.048 0.000 2.625 328 S HA 0.513 4.983 4.470 0.000 0.000 0.271 328 S C -1.054 173.573 174.600 0.045 0.000 1.161 328 S CA -1.114 57.111 58.200 0.042 0.000 0.820 328 S CB 1.876 65.102 63.200 0.043 0.000 1.137 328 S HN 0.566 nan 8.310 nan 0.000 0.470 329 Q N 0.115 119.967 119.800 0.087 0.000 2.421 329 Q HA 0.415 4.755 4.340 0.000 0.000 0.255 329 Q C 1.550 177.551 176.000 0.002 0.000 1.013 329 Q CA 0.149 55.988 55.803 0.059 0.000 0.895 329 Q CB 0.668 29.469 28.738 0.104 0.000 1.271 329 Q HN 0.876 nan 8.270 nan 0.000 0.460 330 A N 2.151 124.956 122.820 -0.026 0.000 1.865 330 A HA -0.244 4.076 4.320 0.000 0.000 0.217 330 A C 2.067 179.587 177.584 -0.107 0.000 1.191 330 A CA 2.110 54.118 52.037 -0.048 0.000 0.623 330 A CB -1.029 17.950 19.000 -0.034 0.000 0.826 330 A HN 0.875 nan 8.150 nan 0.000 0.444 331 A N -1.580 121.111 122.820 -0.216 0.000 2.019 331 A HA -0.156 4.164 4.320 0.000 0.000 0.219 331 A C 1.722 179.089 177.584 -0.363 0.000 1.164 331 A CA 1.550 53.388 52.037 -0.332 0.000 0.644 331 A CB -0.678 18.032 19.000 -0.482 0.000 0.805 331 A HN 0.676 nan 8.150 nan 0.000 0.449 332 H N -1.286 117.777 119.070 -0.011 0.000 2.520 332 H HA 0.451 5.007 4.556 0.000 0.000 0.284 332 H C 2.002 177.303 175.328 -0.045 0.000 1.037 332 H CA 0.365 56.396 56.048 -0.028 0.000 1.168 332 H CB -0.309 29.437 29.762 -0.027 0.000 1.497 332 H HN 0.513 nan 8.280 nan 0.000 0.547 333 A N 0.985 123.817 122.820 0.020 0.000 1.933 333 A HA -0.096 4.224 4.320 0.000 0.000 0.218 333 A C 2.673 180.251 177.584 -0.010 0.000 1.175 333 A CA 1.540 53.573 52.037 -0.007 0.000 0.628 333 A CB -0.991 17.991 19.000 -0.029 0.000 0.814 333 A HN 0.444 nan 8.150 nan 0.000 0.444 334 G N 0.697 109.496 108.800 -0.001 0.000 2.587 334 G HA2 -0.314 3.646 3.960 0.000 0.000 0.217 334 G HA3 -0.314 3.646 3.960 0.000 0.000 0.217 334 G C 1.390 176.287 174.900 -0.005 0.000 1.240 334 G CA 1.272 46.374 45.100 0.003 0.000 0.794 334 G HN 0.778 nan 8.290 nan 0.000 0.580 335 E N 0.093 120.291 120.200 -0.002 0.000 2.118 335 E HA -0.114 4.236 4.350 0.000 0.000 0.195 335 E C 2.440 178.984 176.600 -0.094 0.000 0.992 335 E CA 1.333 57.711 56.400 -0.037 0.000 0.804 335 E CB -0.566 29.116 29.700 -0.030 0.000 0.741 335 E HN 0.275 nan 8.360 nan 0.000 0.458 336 V N 1.562 121.412 119.914 -0.107 0.000 2.407 336 V HA -0.232 3.888 4.120 0.000 0.000 0.248 336 V C 2.318 178.314 176.094 -0.164 0.000 1.055 336 V CA 1.624 63.805 62.300 -0.198 0.000 1.049 336 V CB -0.407 31.306 31.823 -0.183 0.000 0.662 336 V HN 0.314 nan 8.190 nan 0.000 0.455 337 I N -0.888 119.642 120.570 -0.067 0.000 2.406 337 I HA -0.136 4.034 4.170 0.000 0.000 0.249 337 I C 2.696 178.798 176.117 -0.025 0.000 1.122 337 I CA 1.155 62.464 61.300 0.015 0.000 1.431 337 I CB -0.389 37.664 38.000 0.088 0.000 1.087 337 I HN 0.163 nan 8.210 nan 0.000 0.424 338 R N 0.848 121.328 120.500 -0.033 0.000 2.092 338 R HA -0.064 4.276 4.340 0.000 0.000 0.231 338 R C 2.449 178.692 176.300 -0.094 0.000 1.119 338 R CA 1.330 57.412 56.100 -0.030 0.000 0.970 338 R CB -0.307 29.985 30.300 -0.014 0.000 0.864 338 R HN 0.331 nan 8.270 nan 0.000 0.440 339 A N 1.032 123.766 122.820 -0.143 0.000 1.972 339 A HA -0.088 4.232 4.320 0.000 0.000 0.219 339 A C 2.291 179.726 177.584 -0.248 0.000 1.169 339 A CA 1.603 53.534 52.037 -0.176 0.000 0.635 339 A CB -0.439 18.435 19.000 -0.209 0.000 0.810 339 A HN 0.388 nan 8.150 nan 0.000 0.446 340 A N -1.037 121.553 122.820 -0.384 0.000 1.969 340 A HA -0.043 4.277 4.320 0.000 0.000 0.218 340 A C 2.179 179.373 177.584 -0.650 0.000 1.169 340 A CA 1.624 53.264 52.037 -0.662 0.000 0.635 340 A CB -0.428 17.862 19.000 -1.185 0.000 0.810 340 A HN 0.438 nan 8.150 nan 0.000 0.445 341 M N 0.137 119.501 119.600 -0.393 0.000 2.132 341 M HA -0.116 4.364 4.480 0.000 0.000 0.263 341 M C 1.609 177.901 176.300 -0.012 0.000 1.065 341 M CA 1.191 56.451 55.300 -0.067 0.000 1.122 341 M CB -1.186 31.473 32.600 0.098 0.000 1.365 341 M HN 0.445 nan 8.290 nan 0.000 0.411 342 N N 0.270 118.940 118.700 -0.051 0.000 2.166 342 N HA -0.166 4.574 4.740 0.000 0.000 0.186 342 N C 1.612 177.107 175.510 -0.025 0.000 1.019 342 N CA 1.058 54.095 53.050 -0.022 0.000 0.856 342 N CB -0.381 38.084 38.487 -0.037 0.000 0.993 342 N HN 0.393 nan 8.380 nan 0.000 0.426 343 Q N 0.472 120.227 119.800 -0.074 0.000 2.291 343 Q HA 0.038 4.378 4.340 0.000 0.000 0.206 343 Q C 2.126 178.111 176.000 -0.025 0.000 0.976 343 Q CA 0.487 56.254 55.803 -0.059 0.000 0.875 343 Q CB -0.058 28.621 28.738 -0.099 0.000 0.927 343 Q HN 0.448 nan 8.270 nan 0.000 0.450 344 L N -0.228 120.989 121.223 -0.010 0.000 2.168 344 L HA -0.079 4.261 4.340 0.000 0.000 0.203 344 L C 2.253 179.200 176.870 0.129 0.000 1.078 344 L CA 0.695 55.571 54.840 0.060 0.000 0.780 344 L CB -0.068 42.042 42.059 0.084 0.000 0.939 344 L HN 0.063 nan 8.230 nan 0.000 0.451 345 K N 0.218 120.693 120.400 0.125 0.000 1.973 345 K HA -0.147 4.173 4.320 0.000 0.000 0.212 345 K C 2.181 178.822 176.600 0.068 0.000 1.047 345 K CA 1.434 57.787 56.287 0.110 0.000 0.937 345 K CB -0.482 32.069 32.500 0.084 0.000 0.721 345 K HN 0.232 nan 8.250 nan 0.000 0.440 346 A N 1.732 124.578 122.820 0.042 0.000 1.971 346 A HA -0.255 4.065 4.320 0.000 0.000 0.222 346 A C 2.371 179.971 177.584 0.027 0.000 1.182 346 A CA 2.318 54.371 52.037 0.026 0.000 0.649 346 A CB -0.797 18.210 19.000 0.012 0.000 0.818 346 A HN 0.432 nan 8.150 nan 0.000 0.458 347 A N -0.908 121.933 122.820 0.035 0.000 2.016 347 A HA 0.356 4.676 4.320 0.000 0.000 0.217 347 A C 2.365 179.968 177.584 0.031 0.000 1.162 347 A CA 1.529 53.584 52.037 0.031 0.000 0.662 347 A CB -0.698 18.323 19.000 0.036 0.000 0.812 347 A HN 1.079 nan 8.150 nan 0.000 0.450 348 A N -0.597 122.256 122.820 0.053 0.000 2.066 348 A HA -0.032 4.288 4.320 0.000 0.000 0.218 348 A C 1.469 179.071 177.584 0.031 0.000 1.157 348 A CA 0.802 52.870 52.037 0.052 0.000 0.670 348 A CB -0.247 18.809 19.000 0.094 0.000 0.804 348 A HN 0.606 nan 8.150 nan 0.000 0.453 349 Q N -0.660 119.157 119.800 0.029 0.000 2.823 349 Q HA 0.384 4.724 4.340 0.000 0.000 0.370 349 Q C 0.866 176.873 176.000 0.011 0.000 1.110 349 Q CA 0.040 55.854 55.803 0.019 0.000 0.990 349 Q CB -0.057 28.694 28.738 0.021 0.000 1.383 349 Q HN 0.659 nan 8.270 nan 0.000 0.430 350 G N 0.670 109.473 108.800 0.005 0.000 2.216 350 G HA2 -0.353 3.607 3.960 0.000 0.000 0.269 350 G HA3 -0.353 3.607 3.960 0.000 0.000 0.269 350 G C 0.703 175.604 174.900 0.002 0.000 0.981 350 G CA 0.228 45.328 45.100 -0.000 0.000 0.658 350 G HN 0.636 nan 8.290 nan 0.000 0.539 351 G N -0.511 108.293 108.800 0.006 0.000 3.324 351 G HA2 0.411 4.371 3.960 0.000 0.000 0.232 351 G HA3 0.411 4.371 3.960 0.000 0.000 0.232 351 G C 0.056 174.960 174.900 0.007 0.000 1.213 351 G CA 0.586 45.690 45.100 0.007 0.000 1.637 351 G HN 0.973 nan 8.290 nan 0.000 0.572 352 V N 0.773 120.689 119.914 0.003 0.000 2.380 352 V HA 0.237 4.358 4.120 0.000 0.000 0.286 352 V C 0.556 176.650 176.094 -0.001 0.000 1.015 352 V CA -0.758 61.543 62.300 0.002 0.000 0.834 352 V CB 1.227 33.048 31.823 -0.003 0.000 1.009 352 V HN 0.241 nan 8.190 nan 0.000 0.428 353 T N 2.917 117.472 114.554 0.002 0.000 2.795 353 T HA 0.019 4.369 4.350 0.000 0.000 0.314 353 T C 1.176 175.874 174.700 -0.003 0.000 1.069 353 T CA 0.206 62.306 62.100 -0.000 0.000 1.071 353 T CB 0.920 69.789 68.868 0.002 0.000 0.988 353 T HN 0.860 nan 8.240 nan 0.000 0.543 354 E N 0.119 120.316 120.200 -0.005 0.000 2.385 354 E HA -0.007 4.343 4.350 0.000 0.000 0.194 354 E C 1.873 178.469 176.600 -0.007 0.000 1.013 354 E CA 0.711 57.106 56.400 -0.008 0.000 0.866 354 E CB 0.088 29.783 29.700 -0.009 0.000 0.832 354 E HN 0.728 nan 8.360 nan 0.000 0.500 355 E N -0.119 120.079 120.200 -0.004 0.000 2.190 355 E HA -0.126 4.224 4.350 0.000 0.000 0.191 355 E C 0.769 177.369 176.600 -0.000 0.000 0.978 355 E CA 0.878 57.276 56.400 -0.003 0.000 0.839 355 E CB 0.119 29.818 29.700 -0.002 0.000 0.787 355 E HN 0.187 nan 8.360 nan 0.000 0.473 356 D N 0.500 120.903 120.400 0.004 0.000 2.104 356 D HA -0.159 4.481 4.640 0.000 0.000 0.194 356 D C 1.996 178.302 176.300 0.011 0.000 0.994 356 D CA 1.134 55.141 54.000 0.011 0.000 0.830 356 D CB -0.255 40.554 40.800 0.015 0.000 0.959 356 D HN 0.092 nan 8.370 nan 0.000 0.452 357 V N 0.815 120.731 119.914 0.003 0.000 2.594 357 V HA -0.198 3.922 4.120 0.000 0.000 0.253 357 V C 2.307 178.397 176.094 -0.007 0.000 1.069 357 V CA 1.737 64.036 62.300 -0.001 0.000 1.082 357 V CB -0.687 31.128 31.823 -0.012 0.000 0.680 357 V HN 0.245 nan 8.190 nan 0.000 0.469 358 T N -0.386 114.163 114.554 -0.008 0.000 2.732 358 T HA -0.124 4.227 4.350 0.000 0.000 0.261 358 T C 1.944 176.634 174.700 -0.016 0.000 1.040 358 T CA 1.211 63.303 62.100 -0.014 0.000 1.145 358 T CB -0.127 68.734 68.868 -0.012 0.000 0.866 358 T HN 0.466 nan 8.240 nan 0.000 0.427 359 K N 1.492 121.886 120.400 -0.009 0.000 2.009 359 K HA -0.025 4.296 4.320 0.000 0.000 0.210 359 K C 2.717 179.305 176.600 -0.019 0.000 1.049 359 K CA 1.309 57.590 56.287 -0.010 0.000 0.929 359 K CB -0.441 32.060 32.500 0.001 0.000 0.714 359 K HN 0.262 nan 8.250 nan 0.000 0.440 360 A N 2.096 124.916 122.820 0.000 0.000 1.917 360 A HA -0.254 4.066 4.320 0.000 0.000 0.219 360 A C 1.923 179.459 177.584 -0.080 0.000 1.182 360 A CA 1.872 53.911 52.037 0.005 0.000 0.633 360 A CB -0.457 18.586 19.000 0.071 0.000 0.819 360 A HN 0.259 nan 8.150 nan 0.000 0.448 361 K N -0.478 119.891 120.400 -0.052 0.000 2.280 361 K HA -0.103 4.217 4.320 0.000 0.000 0.202 361 K C 1.609 178.158 176.600 -0.086 0.000 1.047 361 K CA 1.109 57.356 56.287 -0.067 0.000 0.942 361 K CB -0.158 32.318 32.500 -0.042 0.000 0.739 361 K HN 0.478 nan 8.250 nan 0.000 0.457 362 N N 1.137 119.791 118.700 -0.077 0.000 2.132 362 N HA -0.113 4.627 4.740 0.000 0.000 0.187 362 N C 1.757 177.205 175.510 -0.103 0.000 1.038 362 N CA 1.128 54.138 53.050 -0.066 0.000 0.846 362 N CB -0.147 38.315 38.487 -0.043 0.000 1.012 362 N HN 0.257 nan 8.380 nan 0.000 0.429 363 Q N 0.463 120.176 119.800 -0.145 0.000 2.152 363 Q HA -0.143 4.197 4.340 0.000 0.000 0.206 363 Q C 1.944 177.711 176.000 -0.389 0.000 0.985 363 Q CA 1.010 56.690 55.803 -0.204 0.000 0.863 363 Q CB -0.137 28.503 28.738 -0.164 0.000 0.904 363 Q HN 0.175 nan 8.270 nan 0.000 0.422 364 L N 1.183 122.074 121.223 -0.552 0.000 2.056 364 L HA -0.140 4.200 4.340 0.000 0.000 0.207 364 L C 1.785 178.589 176.870 -0.111 0.000 1.078 364 L CA 1.852 56.412 54.840 -0.466 0.000 0.749 364 L CB -0.336 41.541 42.059 -0.303 0.000 0.901 364 L HN 0.011 nan 8.230 nan 0.000 0.433 365 K N -0.755 119.600 120.400 -0.075 0.000 2.097 365 K HA -0.070 4.250 4.320 0.000 0.000 0.205 365 K C 2.046 178.687 176.600 0.069 0.000 1.050 365 K CA 1.194 57.492 56.287 0.019 0.000 0.938 365 K CB -0.279 32.218 32.500 -0.004 0.000 0.718 365 K HN 0.434 nan 8.250 nan 0.000 0.442 366 A N 1.132 123.956 122.820 0.005 0.000 1.845 366 A HA -0.167 4.153 4.320 0.000 0.000 0.215 366 A C 2.287 179.885 177.584 0.024 0.000 1.195 366 A CA 2.100 54.143 52.037 0.010 0.000 0.616 366 A CB -1.170 17.821 19.000 -0.014 0.000 0.832 366 A HN 0.223 nan 8.150 nan 0.000 0.443 367 T N -1.160 113.408 114.554 0.023 0.000 2.570 367 T HA -0.280 4.070 4.350 0.000 0.000 0.266 367 T C 1.777 176.516 174.700 0.065 0.000 1.071 367 T CA 2.143 64.277 62.100 0.057 0.000 1.172 367 T CB -0.650 68.288 68.868 0.117 0.000 0.864 367 T HN 0.585 nan 8.240 nan 0.000 0.421 368 Y N 1.558 121.861 120.300 0.004 0.000 2.139 368 Y HA -0.179 4.371 4.550 0.000 0.000 0.282 368 Y C 2.085 177.987 175.900 0.002 0.000 1.179 368 Y CA 1.309 59.413 58.100 0.006 0.000 1.161 368 Y CB -0.612 37.847 38.460 -0.002 0.000 0.970 368 Y HN 0.181 nan 8.280 nan 0.000 0.511 369 L N -0.462 120.697 121.223 -0.106 0.000 2.141 369 L HA -0.237 4.103 4.340 0.000 0.000 0.209 369 L C 2.389 179.156 176.870 -0.172 0.000 1.094 369 L CA 1.406 56.137 54.840 -0.182 0.000 0.763 369 L CB -0.343 41.720 42.059 0.006 0.000 0.908 369 L HN 0.409 nan 8.230 nan 0.000 0.437 370 M N -1.694 117.842 119.600 -0.107 0.000 2.334 370 M HA -0.097 4.383 4.480 0.000 0.000 0.266 370 M C 2.370 178.610 176.300 -0.101 0.000 1.082 370 M CA 0.905 56.159 55.300 -0.078 0.000 1.141 370 M CB -0.240 32.339 32.600 -0.035 0.000 1.380 370 M HN 0.088 nan 8.290 nan 0.000 0.440 371 S N 1.115 116.737 115.700 -0.130 0.000 2.407 371 S HA -0.112 4.358 4.470 0.000 0.000 0.235 371 S C 1.697 176.212 174.600 -0.142 0.000 1.036 371 S CA 1.675 59.801 58.200 -0.122 0.000 1.013 371 S CB -0.624 62.498 63.200 -0.131 0.000 0.820 371 S HN 0.536 nan 8.310 nan 0.000 0.476 372 V N -0.775 119.015 119.914 -0.206 0.000 3.514 372 V HA 0.282 4.402 4.120 0.000 0.000 0.301 372 V C 1.324 177.360 176.094 -0.098 0.000 1.346 372 V CA 0.073 62.276 62.300 -0.162 0.000 1.156 372 V CB -0.650 31.038 31.823 -0.226 0.000 1.029 372 V HN 0.258 nan 8.190 nan 0.000 0.428 373 E N 1.997 122.150 120.200 -0.080 0.000 2.072 373 E HA -0.035 4.315 4.350 0.000 0.000 0.190 373 E C 1.190 177.770 176.600 -0.033 0.000 0.982 373 E CA 1.405 57.776 56.400 -0.049 0.000 0.803 373 E CB -0.050 29.626 29.700 -0.039 0.000 0.755 373 E HN 0.819 nan 8.360 nan 0.000 0.453 374 T N -1.803 112.731 114.554 -0.034 0.000 2.889 374 T HA 0.458 4.808 4.350 0.000 0.000 0.291 374 T C 1.124 175.811 174.700 -0.022 0.000 0.995 374 T CA -0.149 61.937 62.100 -0.023 0.000 1.092 374 T CB 1.830 70.685 68.868 -0.022 0.000 0.954 374 T HN 0.053 nan 8.240 nan 0.000 0.506 375 A N 1.699 124.512 122.820 -0.010 0.000 1.927 375 A HA -0.226 4.094 4.320 0.000 0.000 0.220 375 A C 2.371 179.951 177.584 -0.008 0.000 1.185 375 A CA 2.174 54.209 52.037 -0.004 0.000 0.639 375 A CB -1.147 17.857 19.000 0.007 0.000 0.820 375 A HN 0.989 nan 8.150 nan 0.000 0.451 376 Q N -0.956 118.831 119.800 -0.022 0.000 2.084 376 Q HA -0.123 4.217 4.340 0.000 0.000 0.202 376 Q C 2.105 178.072 176.000 -0.054 0.000 0.978 376 Q CA 1.647 57.416 55.803 -0.057 0.000 0.844 376 Q CB -0.491 28.190 28.738 -0.094 0.000 0.898 376 Q HN 0.614 nan 8.270 nan 0.000 0.426 377 G N 1.069 109.841 108.800 -0.048 0.000 2.402 377 G HA2 -0.245 3.715 3.960 0.000 0.000 0.216 377 G HA3 -0.245 3.715 3.960 0.000 0.000 0.216 377 G C 1.321 176.201 174.900 -0.033 0.000 1.162 377 G CA 0.795 45.867 45.100 -0.047 0.000 0.777 377 G HN 0.367 nan 8.290 nan 0.000 0.539 378 L N 0.423 121.628 121.223 -0.030 0.000 1.976 378 L HA 0.085 4.426 4.340 0.000 0.000 0.209 378 L C 2.579 179.454 176.870 0.008 0.000 1.071 378 L CA 1.851 56.678 54.840 -0.022 0.000 0.746 378 L CB -0.891 41.155 42.059 -0.022 0.000 0.890 378 L HN 0.183 nan 8.230 nan 0.000 0.432 379 L N 0.229 121.472 121.223 0.032 0.000 2.081 379 L HA -0.275 4.065 4.340 0.000 0.000 0.212 379 L C 2.208 179.170 176.870 0.153 0.000 1.080 379 L CA 2.289 57.183 54.840 0.090 0.000 0.754 379 L CB -0.895 41.244 42.059 0.134 0.000 0.893 379 L HN 0.586 nan 8.230 nan 0.000 0.433 380 N N -0.960 117.826 118.700 0.143 0.000 2.270 380 N HA -0.200 4.540 4.740 0.000 0.000 0.181 380 N C 1.798 177.349 175.510 0.068 0.000 1.016 380 N CA 1.071 54.244 53.050 0.206 0.000 0.870 380 N CB -0.024 38.529 38.487 0.110 0.000 0.979 380 N HN 0.447 nan 8.380 nan 0.000 0.431 381 E N 0.613 120.830 120.200 0.028 0.000 2.028 381 E HA -0.045 4.305 4.350 0.000 0.000 0.191 381 E C 1.854 178.453 176.600 -0.002 0.000 0.988 381 E CA 1.221 57.641 56.400 0.033 0.000 0.799 381 E CB -0.418 29.309 29.700 0.045 0.000 0.755 381 E HN 0.421 nan 8.360 nan 0.000 0.447 382 I N 0.304 120.863 120.570 -0.020 0.000 2.069 382 I HA -0.294 3.876 4.170 0.000 0.000 0.237 382 I C 2.433 178.416 176.117 -0.224 0.000 1.053 382 I CA 1.622 62.892 61.300 -0.050 0.000 1.311 382 I CB -0.937 37.019 38.000 -0.074 0.000 1.030 382 I HN 0.326 nan 8.210 nan 0.000 0.398 383 G N -0.073 108.410 108.800 -0.529 0.000 2.469 383 G HA2 -0.268 3.692 3.960 0.000 0.000 0.219 383 G HA3 -0.268 3.692 3.960 0.000 0.000 0.219 383 G C 1.743 176.178 174.900 -0.776 0.000 1.150 383 G CA 1.180 45.579 45.100 -1.168 0.000 0.763 383 G HN 0.397 nan 8.290 nan 0.000 0.561 384 S N 0.087 115.539 115.700 -0.413 0.000 2.359 384 S HA -0.135 4.336 4.470 0.000 0.000 0.224 384 S C 2.128 176.688 174.600 -0.068 0.000 1.035 384 S CA 1.601 59.740 58.200 -0.100 0.000 1.018 384 S CB -0.253 62.961 63.200 0.023 0.000 0.876 384 S HN 0.700 nan 8.310 nan 0.000 0.448 385 E N 1.214 121.374 120.200 -0.065 0.000 2.046 385 E HA -0.027 4.323 4.350 0.000 0.000 0.190 385 E C 1.965 178.542 176.600 -0.039 0.000 0.982 385 E CA 0.798 57.181 56.400 -0.029 0.000 0.800 385 E CB -0.287 29.407 29.700 -0.010 0.000 0.756 385 E HN 0.444 nan 8.360 nan 0.000 0.449 386 A N 0.561 123.337 122.820 -0.074 0.000 2.272 386 A HA -0.106 4.215 4.320 0.000 0.000 0.213 386 A C 1.876 179.421 177.584 -0.065 0.000 1.183 386 A CA 0.855 52.853 52.037 -0.065 0.000 0.719 386 A CB -0.319 18.622 19.000 -0.098 0.000 0.771 386 A HN 0.390 nan 8.150 nan 0.000 0.484 387 L N -1.901 119.281 121.223 -0.069 0.000 2.467 387 L HA 0.343 4.683 4.340 0.000 0.000 0.213 387 L C 1.451 178.329 176.870 0.013 0.000 1.053 387 L CA 1.026 55.854 54.840 -0.021 0.000 0.847 387 L CB 0.049 42.109 42.059 0.002 0.000 1.075 387 L HN 0.269 nan 8.230 nan 0.000 0.479 388 L N -0.175 121.057 121.223 0.015 0.000 2.653 388 L HA 0.265 4.605 4.340 0.000 0.000 0.232 388 L C 0.313 177.196 176.870 0.022 0.000 1.169 388 L CA 0.716 55.575 54.840 0.031 0.000 0.951 388 L CB -0.399 41.686 42.059 0.042 0.000 1.181 388 L HN 0.531 nan 8.230 nan 0.000 0.460 389 S N -3.350 112.358 115.700 0.013 0.000 4.504 389 S HA -0.005 4.465 4.470 0.000 0.000 0.056 389 S C 0.810 175.415 174.600 0.010 0.000 0.859 389 S CA -0.205 58.002 58.200 0.012 0.000 0.883 389 S CB -1.103 62.102 63.200 0.009 0.000 0.592 389 S HN 0.354 nan 8.310 nan 0.000 0.782 390 G N 1.821 110.626 108.800 0.008 0.000 2.458 390 G HA2 -0.074 3.886 3.960 0.000 0.000 0.300 390 G HA3 -0.074 3.886 3.960 0.000 0.000 0.300 390 G C 0.445 175.356 174.900 0.018 0.000 0.870 390 G CA 1.579 46.686 45.100 0.010 0.000 0.987 390 G HN 1.859 nan 8.290 nan 0.000 0.503 391 T N -4.256 110.311 114.554 0.022 0.000 2.654 391 T HA 0.693 5.043 4.350 0.000 0.000 0.289 391 T C -0.910 173.843 174.700 0.088 0.000 1.062 391 T CA -0.464 61.660 62.100 0.041 0.000 1.041 391 T CB 2.555 71.434 68.868 0.019 0.000 1.417 391 T HN 0.729 nan 8.240 nan 0.000 0.510 392 H N 0.278 119.335 119.070 -0.021 0.000 3.275 392 H HA 0.318 4.874 4.556 0.000 0.000 0.326 392 H C -1.219 174.102 175.328 -0.012 0.000 1.096 392 H CA -0.308 55.729 56.048 -0.018 0.000 1.579 392 H CB 1.307 31.056 29.762 -0.022 0.000 1.834 392 H HN 0.764 nan 8.280 nan 0.000 0.510 393 T N 3.161 117.439 114.554 -0.461 0.000 2.930 393 T HA 0.329 4.679 4.350 0.000 0.000 0.306 393 T C 0.646 175.020 174.700 -0.543 0.000 1.045 393 T CA 0.229 62.109 62.100 -0.367 0.000 1.134 393 T CB 0.614 69.336 68.868 -0.243 0.000 0.961 393 T HN 0.634 nan 8.240 nan 0.000 0.545 394 A N 5.555 128.233 122.820 -0.236 0.000 2.388 394 A HA 0.413 4.733 4.320 0.000 0.000 0.257 394 A C -0.729 176.812 177.584 -0.070 0.000 1.095 394 A CA -1.494 50.488 52.037 -0.091 0.000 0.791 394 A CB 0.081 19.078 19.000 -0.004 0.000 1.029 394 A HN 0.596 nan 8.150 nan 0.000 0.489 395 P HA -0.184 nan 4.420 nan 0.000 0.227 395 P C 1.124 178.434 177.300 0.015 0.000 1.145 395 P CA 1.863 65.015 63.100 0.087 0.000 0.769 395 P CB 0.059 31.875 31.700 0.194 0.000 0.769 396 S N -1.489 114.207 115.700 -0.006 0.000 2.441 396 S HA -0.011 4.459 4.470 0.000 0.000 0.224 396 S C 1.974 176.544 174.600 -0.050 0.000 1.043 396 S CA 0.422 58.611 58.200 -0.018 0.000 0.948 396 S CB -1.344 61.853 63.200 -0.004 0.000 0.810 396 S HN -0.021 nan 8.310 nan 0.000 0.504 397 V N 2.020 121.895 119.914 -0.065 0.000 2.427 397 V HA -0.075 4.045 4.120 0.000 0.000 0.248 397 V C 2.592 178.619 176.094 -0.111 0.000 1.051 397 V CA 1.474 63.727 62.300 -0.078 0.000 1.048 397 V CB -0.798 30.977 31.823 -0.080 0.000 0.666 397 V HN 0.492 nan 8.190 nan 0.000 0.456 398 V N 0.449 120.266 119.914 -0.161 0.000 2.358 398 V HA -0.184 3.936 4.120 0.000 0.000 0.246 398 V C 2.546 178.513 176.094 -0.211 0.000 1.047 398 V CA 2.258 64.414 62.300 -0.240 0.000 1.035 398 V CB -0.356 31.206 31.823 -0.434 0.000 0.658 398 V HN 0.479 nan 8.190 nan 0.000 0.452 399 A N -0.723 121.999 122.820 -0.164 0.000 1.930 399 A HA -0.253 4.067 4.320 0.000 0.000 0.217 399 A C 2.251 179.787 177.584 -0.080 0.000 1.175 399 A CA 1.899 53.871 52.037 -0.108 0.000 0.627 399 A CB -0.680 18.286 19.000 -0.057 0.000 0.815 399 A HN 0.727 nan 8.150 nan 0.000 0.443 400 Q N -0.430 119.327 119.800 -0.072 0.000 2.084 400 Q HA -0.218 4.122 4.340 0.000 0.000 0.202 400 Q C 1.670 177.634 176.000 -0.059 0.000 0.978 400 Q CA 1.634 57.404 55.803 -0.055 0.000 0.844 400 Q CB -0.091 28.617 28.738 -0.049 0.000 0.898 400 Q HN 0.431 nan 8.270 nan 0.000 0.426 401 K N 0.665 121.020 120.400 -0.074 0.000 2.103 401 K HA -0.084 4.237 4.320 0.000 0.000 0.204 401 K C 2.130 178.690 176.600 -0.066 0.000 1.052 401 K CA 0.575 56.821 56.287 -0.069 0.000 0.945 401 K CB -0.394 32.058 32.500 -0.080 0.000 0.722 401 K HN 0.355 nan 8.250 nan 0.000 0.443 402 I N 3.010 123.532 120.570 -0.079 0.000 2.110 402 I HA -0.267 3.903 4.170 0.000 0.000 0.236 402 I C 1.205 177.291 176.117 -0.052 0.000 1.068 402 I CA 2.070 63.330 61.300 -0.067 0.000 1.333 402 I CB -0.851 37.099 38.000 -0.084 0.000 1.054 402 I HN 0.162 nan 8.210 nan 0.000 0.402 403 D N 0.492 120.862 120.400 -0.050 0.000 2.309 403 D HA -0.142 4.499 4.640 0.000 0.000 0.212 403 D C 1.391 177.669 176.300 -0.037 0.000 0.968 403 D CA 0.948 54.924 54.000 -0.040 0.000 0.882 403 D CB -0.788 39.991 40.800 -0.036 0.000 0.918 403 D HN 0.389 nan 8.370 nan 0.000 0.503 404 S N -0.057 115.620 115.700 -0.039 0.000 3.324 404 S HA 0.357 4.827 4.470 0.000 0.000 0.229 404 S C -0.087 174.490 174.600 -0.038 0.000 1.417 404 S CA -0.855 57.324 58.200 -0.036 0.000 1.211 404 S CB -0.297 62.882 63.200 -0.035 0.000 1.157 404 S HN 0.053 nan 8.310 nan 0.000 0.491 405 V N 2.659 122.549 119.914 -0.040 0.000 2.380 405 V HA 0.389 4.509 4.120 0.000 0.000 0.286 405 V C 0.721 176.789 176.094 -0.045 0.000 1.015 405 V CA -0.589 61.683 62.300 -0.046 0.000 0.834 405 V CB 1.253 33.047 31.823 -0.049 0.000 1.009 405 V HN 0.789 nan 8.190 nan 0.000 0.428 406 T N 1.471 115.997 114.554 -0.046 0.000 2.856 406 T HA 0.047 4.397 4.350 0.000 0.000 0.306 406 T C 1.533 176.204 174.700 -0.048 0.000 1.062 406 T CA 0.671 62.746 62.100 -0.042 0.000 1.083 406 T CB 1.318 70.163 68.868 -0.039 0.000 0.984 406 T HN 0.633 nan 8.240 nan 0.000 0.542 407 S N 1.280 116.957 115.700 -0.039 0.000 2.442 407 S HA -0.057 4.413 4.470 0.000 0.000 0.236 407 S C 2.213 176.784 174.600 -0.048 0.000 1.007 407 S CA 1.144 59.321 58.200 -0.039 0.000 0.965 407 S CB -1.137 62.047 63.200 -0.027 0.000 0.773 407 S HN 0.925 nan 8.310 nan 0.000 0.504 408 A N 2.072 124.864 122.820 -0.048 0.000 1.835 408 A HA -0.107 4.213 4.320 0.000 0.000 0.215 408 A C 1.902 179.440 177.584 -0.076 0.000 1.199 408 A CA 1.780 53.786 52.037 -0.052 0.000 0.615 408 A CB -1.157 17.817 19.000 -0.043 0.000 0.838 408 A HN 0.584 nan 8.150 nan 0.000 0.444 409 D N -0.013 120.335 120.400 -0.086 0.000 2.204 409 D HA -0.197 4.443 4.640 0.000 0.000 0.189 409 D C 2.088 178.279 176.300 -0.181 0.000 1.006 409 D CA 1.998 55.923 54.000 -0.125 0.000 0.855 409 D CB -0.917 39.813 40.800 -0.116 0.000 0.946 409 D HN 0.217 nan 8.370 nan 0.000 0.448 410 V N 1.161 120.981 119.914 -0.158 0.000 2.252 410 V HA -0.248 3.872 4.120 0.000 0.000 0.249 410 V C 2.788 178.781 176.094 -0.168 0.000 1.056 410 V CA 1.525 63.716 62.300 -0.181 0.000 1.022 410 V CB -0.703 31.058 31.823 -0.104 0.000 0.641 410 V HN 0.067 nan 8.190 nan 0.000 0.445 411 V N 0.629 120.481 119.914 -0.104 0.000 2.568 411 V HA -0.237 3.883 4.120 0.000 0.000 0.253 411 V C 2.264 178.309 176.094 -0.082 0.000 1.072 411 V CA 1.936 64.194 62.300 -0.070 0.000 1.084 411 V CB -0.967 30.831 31.823 -0.042 0.000 0.676 411 V HN 0.572 nan 8.190 nan 0.000 0.469 412 N N 0.686 119.315 118.700 -0.119 0.000 2.135 412 N HA -0.071 4.669 4.740 0.000 0.000 0.186 412 N C 2.049 177.457 175.510 -0.169 0.000 1.027 412 N CA 1.634 54.615 53.050 -0.115 0.000 0.849 412 N CB -0.497 37.919 38.487 -0.118 0.000 1.002 412 N HN 0.463 nan 8.380 nan 0.000 0.425 413 A N 1.502 124.106 122.820 -0.359 0.000 1.884 413 A HA -0.153 4.167 4.320 0.000 0.000 0.219 413 A C 2.397 179.828 177.584 -0.255 0.000 1.197 413 A CA 2.516 54.142 52.037 -0.685 0.000 0.637 413 A CB -1.124 17.083 19.000 -1.322 0.000 0.827 413 A HN 0.344 nan 8.150 nan 0.000 0.450 414 A N -0.629 122.098 122.820 -0.156 0.000 1.948 414 A HA -0.226 4.094 4.320 0.000 0.000 0.220 414 A C 2.124 179.808 177.584 0.168 0.000 1.177 414 A CA 2.035 54.104 52.037 0.054 0.000 0.636 414 A CB -0.451 18.569 19.000 0.033 0.000 0.815 414 A HN 0.610 nan 8.150 nan 0.000 0.449 415 K N -0.632 119.816 120.400 0.080 0.000 2.062 415 K HA -0.107 4.213 4.320 0.000 0.000 0.205 415 K C 2.172 178.844 176.600 0.120 0.000 1.051 415 K CA 1.353 57.696 56.287 0.092 0.000 0.941 415 K CB -0.173 32.347 32.500 0.034 0.000 0.719 415 K HN 0.489 nan 8.250 nan 0.000 0.440 416 K N 0.551 121.020 120.400 0.116 0.000 2.218 416 K HA -0.204 4.116 4.320 0.000 0.000 0.205 416 K C 1.927 178.641 176.600 0.190 0.000 1.046 416 K CA 1.277 57.647 56.287 0.139 0.000 0.933 416 K CB -0.116 32.501 32.500 0.196 0.000 0.728 416 K HN 0.072 nan 8.250 nan 0.000 0.454 417 F N 0.530 120.578 119.950 0.163 0.000 2.118 417 F HA -0.124 4.403 4.527 0.000 0.000 0.293 417 F C 1.658 177.545 175.800 0.146 0.000 1.102 417 F CA 1.112 59.238 58.000 0.209 0.000 1.247 417 F CB -0.226 38.982 39.000 0.347 0.000 1.017 417 F HN -0.214 nan 8.300 nan 0.000 0.475 418 V N 0.472 120.492 119.914 0.177 0.000 2.720 418 V HA -0.229 3.891 4.120 0.000 0.000 0.256 418 V C 2.374 178.432 176.094 -0.060 0.000 1.082 418 V CA 1.773 64.098 62.300 0.042 0.000 1.101 418 V CB -1.411 30.515 31.823 0.172 0.000 0.693 418 V HN 0.586 nan 8.190 nan 0.000 0.479 419 S N 0.148 115.827 115.700 -0.036 0.000 2.475 419 S HA 0.225 4.695 4.470 0.000 0.000 0.224 419 S C 1.373 175.922 174.600 -0.085 0.000 1.042 419 S CA 0.400 58.573 58.200 -0.044 0.000 0.935 419 S CB -0.271 62.923 63.200 -0.010 0.000 0.801 419 S HN 0.563 nan 8.310 nan 0.000 0.509 420 G N 1.484 110.216 108.800 -0.113 0.000 2.636 420 G HA2 0.326 4.286 3.960 0.000 0.000 0.246 420 G HA3 0.326 4.286 3.960 0.000 0.000 0.246 420 G C -0.586 174.201 174.900 -0.188 0.000 1.216 420 G CA -0.698 44.312 45.100 -0.150 0.000 0.854 420 G HN 0.494 nan 8.290 nan 0.000 0.572 421 K N 0.291 120.577 120.400 -0.191 0.000 2.368 421 K HA 0.214 4.534 4.320 0.000 0.000 0.282 421 K C 0.033 176.576 176.600 -0.095 0.000 1.035 421 K CA 0.045 56.258 56.287 -0.124 0.000 0.973 421 K CB 0.333 32.796 32.500 -0.062 0.000 0.957 421 K HN 0.371 nan 8.250 nan 0.000 0.474 422 K N 1.395 121.747 120.400 -0.079 0.000 2.156 422 K HA 0.285 4.605 4.320 0.000 0.000 0.250 422 K C -0.944 175.622 176.600 -0.056 0.000 0.955 422 K CA -0.831 55.415 56.287 -0.068 0.000 0.855 422 K CB 1.853 34.253 32.500 -0.167 0.000 1.101 422 K HN 0.683 nan 8.250 nan 0.000 0.434 423 S N 1.663 117.317 115.700 -0.076 0.000 2.521 423 S HA 0.648 5.118 4.470 0.000 0.000 0.295 423 S C -0.711 173.773 174.600 -0.194 0.000 1.098 423 S CA -0.970 57.106 58.200 -0.206 0.000 0.999 423 S CB 1.307 64.321 63.200 -0.310 0.000 1.034 423 S HN 0.679 nan 8.310 nan 0.000 0.483 424 M N 2.406 121.876 119.600 -0.218 0.000 2.572 424 M HA 0.788 5.268 4.480 0.000 0.000 0.299 424 M C -1.992 174.193 176.300 -0.192 0.000 1.205 424 M CA -0.719 54.456 55.300 -0.208 0.000 0.876 424 M CB 2.177 34.664 32.600 -0.188 0.000 1.728 424 M HN 1.040 nan 8.290 nan 0.000 0.458 425 A N 2.663 125.371 122.820 -0.187 0.000 2.437 425 A HA 0.921 5.241 4.320 0.000 0.000 0.293 425 A C -1.705 175.786 177.584 -0.155 0.000 1.038 425 A CA -0.355 51.598 52.037 -0.141 0.000 0.708 425 A CB 1.446 20.390 19.000 -0.093 0.000 1.251 425 A HN 1.138 nan 8.150 nan 0.000 0.409 426 A N 1.423 124.165 122.820 -0.131 0.000 2.486 426 A HA 0.911 5.231 4.320 0.000 0.000 0.300 426 A C -0.279 177.262 177.584 -0.073 0.000 1.048 426 A CA 0.125 52.089 52.037 -0.123 0.000 0.696 426 A CB 1.413 20.319 19.000 -0.157 0.000 1.278 426 A HN 2.213 nan 8.150 nan 0.000 0.405 427 S N 0.725 116.408 115.700 -0.029 0.000 2.570 427 S HA 0.989 5.459 4.470 0.000 0.000 0.286 427 S C 0.138 174.761 174.600 0.039 0.000 1.099 427 S CA 0.064 58.266 58.200 0.002 0.000 0.913 427 S CB 1.538 64.748 63.200 0.017 0.000 1.085 427 S HN 2.814 nan 8.310 nan 0.000 0.480 428 G N 1.016 109.835 108.800 0.031 0.000 2.318 428 G HA2 0.051 4.012 3.960 0.000 0.000 0.367 428 G HA3 0.051 4.012 3.960 0.000 0.000 0.367 428 G C -1.559 173.341 174.900 0.001 0.000 1.260 428 G CA -0.349 44.786 45.100 0.058 0.000 1.055 428 G HN 0.898 nan 8.290 nan 0.000 0.484 429 D N 1.444 121.849 120.400 0.009 0.000 2.435 429 D HA 0.265 4.905 4.640 0.000 0.000 0.230 429 D C 1.668 177.952 176.300 -0.026 0.000 1.215 429 D CA -0.249 53.742 54.000 -0.015 0.000 0.947 429 D CB -0.071 40.724 40.800 -0.008 0.000 1.048 429 D HN 0.394 nan 8.370 nan 0.000 0.512 430 L N 2.706 123.903 121.223 -0.043 0.000 2.693 430 L HA 0.107 4.447 4.340 0.000 0.000 0.242 430 L C 2.333 179.169 176.870 -0.057 0.000 1.157 430 L CA -0.047 54.750 54.840 -0.072 0.000 0.929 430 L CB -0.261 41.728 42.059 -0.117 0.000 1.103 430 L HN 0.363 nan 8.230 nan 0.000 0.430 431 G N -0.189 108.593 108.800 -0.030 0.000 2.485 431 G HA2 -0.227 3.733 3.960 0.000 0.000 0.221 431 G HA3 -0.227 3.733 3.960 0.000 0.000 0.221 431 G C 1.456 176.354 174.900 -0.003 0.000 1.115 431 G CA 0.939 46.033 45.100 -0.009 0.000 0.751 431 G HN 0.433 nan 8.290 nan 0.000 0.567 432 S N -0.539 115.147 115.700 -0.022 0.000 2.701 432 S HA 0.174 4.644 4.470 0.000 0.000 0.242 432 S C 0.422 175.009 174.600 -0.021 0.000 1.025 432 S CA -0.333 57.859 58.200 -0.014 0.000 1.016 432 S CB 0.823 64.005 63.200 -0.030 0.000 0.977 432 S HN 0.238 nan 8.310 nan 0.000 0.546 433 T N 5.668 120.188 114.554 -0.056 0.000 2.779 433 T HA 0.254 4.604 4.350 0.000 0.000 0.296 433 T C -2.290 172.346 174.700 -0.108 0.000 0.938 433 T CA -0.978 61.068 62.100 -0.090 0.000 1.119 433 T CB 0.716 69.500 68.868 -0.139 0.000 0.891 433 T HN 0.162 nan 8.240 nan 0.000 0.526 434 P HA 0.237 nan 4.420 nan 0.000 0.272 434 P C -0.658 176.620 177.300 -0.037 0.000 1.223 434 P CA -0.491 62.631 63.100 0.036 0.000 0.784 434 P CB 0.554 32.288 31.700 0.057 0.000 0.923 435 F N 0.668 120.607 119.950 -0.017 0.000 2.371 435 F HA 0.103 4.630 4.527 0.000 0.000 0.329 435 F C 1.954 177.736 175.800 -0.031 0.000 1.107 435 F CA -0.413 57.570 58.000 -0.029 0.000 1.137 435 F CB 0.102 39.086 39.000 -0.027 0.000 1.214 435 F HN 0.126 nan 8.300 nan 0.000 0.536 436 L N 1.816 123.105 121.223 0.110 0.000 2.137 436 L HA -0.232 4.108 4.340 0.000 0.000 0.213 436 L C 1.931 178.831 176.870 0.049 0.000 1.085 436 L CA 1.813 56.675 54.840 0.036 0.000 0.760 436 L CB -0.882 41.162 42.059 -0.025 0.000 0.893 436 L HN 0.694 nan 8.230 nan 0.000 0.434 437 D N -1.687 118.761 120.400 0.080 0.000 2.325 437 D HA -0.087 4.553 4.640 0.000 0.000 0.234 437 D C 0.518 176.845 176.300 0.046 0.000 1.122 437 D CA 0.225 54.250 54.000 0.042 0.000 0.850 437 D CB -0.049 40.762 40.800 0.018 0.000 0.921 437 D HN 0.552 nan 8.370 nan 0.000 0.513 438 E N 0.355 120.600 120.200 0.074 0.000 2.693 438 E HA 0.257 4.607 4.350 0.000 0.000 0.214 438 E C 0.337 176.974 176.600 0.062 0.000 0.990 438 E CA -0.210 56.229 56.400 0.065 0.000 1.047 438 E CB 1.153 30.909 29.700 0.093 0.000 1.039 438 E HN 0.235 nan 8.360 nan 0.000 0.475 439 L N 0.000 121.259 121.223 0.061 0.000 2.949 439 L HA 0.000 4.340 4.340 0.000 0.000 0.249 439 L CA 0.000 54.884 54.840 0.073 0.000 0.813 439 L CB 0.000 42.117 42.059 0.097 0.000 0.961 439 L HN 0.000 nan 8.230 nan 0.000 0.502