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 3i7s_1_A DATA FIRST_RESID 1 DATA SEQUENCE MFTGSIVAIV TPMDEKGNVC RASLKKLIDY HVASGTSAIV SVGTTGESAT DATA SEQUENCE LNHDEHADVV MMTLDLADGR IPVIAGTGAN ATAEAISLTQ RFNDSGIVGC DATA SEQUENCE LTVTPYYNRP SQEGLYQHFK AIAEHTDLPQ ILYNVPSRTG CDLLPETVGR DATA SEQUENCE LAKVKNIIGI REATGNLTRV NQIKELVSDD FVLLSGDDAS ALDFMQLGGH DATA SEQUENCE GVISVTANVA ARDMAQMCKL AAEGHFAEAR VINQRLMPLH NKLFVEPNPI DATA SEQUENCE PVKWACKELG LVATDTLRLP MTPITDSGRE TVRAALKHAG LL 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 175.980 176.300 -0.533 0.000 1.140 1 M CA 0.000 55.109 55.300 -0.319 0.000 0.988 1 M CB 0.000 32.507 32.600 -0.155 0.000 1.302 2 F N 0.530 120.441 119.950 -0.064 0.000 2.942 2 F HA 0.492 5.031 4.527 0.019 0.000 0.324 2 F C 0.185 175.954 175.800 -0.053 0.000 1.265 2 F CA -0.194 57.761 58.000 -0.074 0.000 1.255 2 F CB 0.845 39.783 39.000 -0.102 0.000 1.048 2 F HN 0.330 nan 8.300 nan 0.000 0.512 3 T N -0.802 113.788 114.554 0.060 0.000 2.843 3 T HA 0.665 5.027 4.350 0.020 0.000 0.302 3 T C 0.128 174.848 174.700 0.034 0.000 1.232 3 T CA -0.117 62.026 62.100 0.072 0.000 1.009 3 T CB 1.818 70.719 68.868 0.056 0.000 1.254 3 T HN 0.559 nan 8.240 nan 0.000 0.504 4 G N 1.787 110.619 108.800 0.054 0.000 2.553 4 G HA2 -0.150 3.822 3.960 0.020 0.000 0.242 4 G HA3 -0.150 3.822 3.960 0.020 0.000 0.242 4 G C 0.013 174.924 174.900 0.017 0.000 1.277 4 G CA 0.038 45.156 45.100 0.030 0.000 0.910 4 G HN 1.330 nan 8.290 nan 0.000 0.576 5 S N 0.006 115.707 115.700 0.002 0.000 2.411 5 S HA 0.642 5.124 4.470 0.020 0.000 0.294 5 S C 0.186 174.764 174.600 -0.036 0.000 1.115 5 S CA -0.603 57.596 58.200 -0.002 0.000 1.071 5 S CB -0.252 62.957 63.200 0.015 0.000 0.967 5 S HN 0.675 nan 8.310 nan 0.000 0.488 6 I N 5.033 125.574 120.570 -0.048 0.000 2.354 6 I HA 0.366 4.548 4.170 0.020 0.000 0.292 6 I C -0.019 176.038 176.117 -0.101 0.000 0.989 6 I CA -0.913 60.335 61.300 -0.087 0.000 1.188 6 I CB 1.870 39.824 38.000 -0.077 0.000 1.342 6 I HN 0.351 nan 8.210 nan 0.000 0.457 7 V N 6.764 126.576 119.914 -0.170 0.000 2.498 7 V HA 0.528 4.660 4.120 0.020 0.000 0.279 7 V C 0.501 176.506 176.094 -0.149 0.000 1.048 7 V CA -0.324 61.869 62.300 -0.179 0.000 0.967 7 V CB 1.384 32.964 31.823 -0.404 0.000 0.988 7 V HN 0.830 nan 8.190 nan 0.000 0.473 8 A N 8.037 130.806 122.820 -0.086 0.000 2.650 8 A HA 0.463 4.795 4.320 0.020 0.000 0.320 8 A C -0.034 177.519 177.584 -0.050 0.000 1.466 8 A CA -0.270 51.721 52.037 -0.077 0.000 1.099 8 A CB -0.292 18.675 19.000 -0.055 0.000 1.136 8 A HN 0.902 nan 8.150 nan 0.000 0.532 9 I N 3.736 124.265 120.570 -0.069 0.000 2.575 9 I HA 0.219 4.401 4.170 0.020 0.000 0.285 9 I C 0.658 176.767 176.117 -0.013 0.000 1.085 9 I CA -0.411 60.870 61.300 -0.030 0.000 1.403 9 I CB 1.359 39.330 38.000 -0.048 0.000 1.409 9 I HN 0.573 nan 8.210 nan 0.000 0.557 10 V N 3.662 123.584 119.914 0.012 0.000 3.096 10 V HA 0.167 4.299 4.120 0.020 0.000 0.306 10 V C 0.239 176.328 176.094 -0.009 0.000 1.088 10 V CA -0.263 62.036 62.300 -0.001 0.000 1.129 10 V CB 0.706 32.530 31.823 0.002 0.000 1.014 10 V HN 0.769 nan 8.190 nan 0.000 0.486 11 T N 5.739 120.282 114.554 -0.018 0.000 2.910 11 T HA 0.393 4.755 4.350 0.020 0.000 0.323 11 T C -2.451 172.241 174.700 -0.012 0.000 1.091 11 T CA -0.742 61.346 62.100 -0.020 0.000 0.960 11 T CB 0.589 69.438 68.868 -0.032 0.000 1.024 11 T HN 0.794 nan 8.240 nan 0.000 0.509 12 P HA 0.290 nan 4.420 nan 0.000 0.271 12 P C -0.614 176.680 177.300 -0.011 0.000 1.216 12 P CA -0.225 62.867 63.100 -0.014 0.000 0.771 12 P CB 0.637 32.325 31.700 -0.019 0.000 0.864 13 M N 1.684 121.278 119.600 -0.010 0.000 2.644 13 M HA 0.299 4.791 4.480 0.020 0.000 0.304 13 M C 0.312 176.608 176.300 -0.007 0.000 1.215 13 M CA -0.874 54.423 55.300 -0.005 0.000 0.871 13 M CB 1.899 34.499 32.600 -0.000 0.000 1.740 13 M HN 0.320 nan 8.290 nan 0.000 0.464 14 D N 0.245 120.643 120.400 -0.004 0.000 2.433 14 D HA 0.083 4.735 4.640 0.020 0.000 0.255 14 D C 0.277 176.577 176.300 -0.001 0.000 1.226 14 D CA -0.226 53.772 54.000 -0.004 0.000 1.015 14 D CB 0.451 41.249 40.800 -0.003 0.000 1.091 14 D HN 0.659 nan 8.370 nan 0.000 0.527 15 E N -1.110 119.090 120.200 -0.000 0.000 2.401 15 E HA -0.123 4.239 4.350 0.020 0.000 0.199 15 E C 1.313 177.916 176.600 0.005 0.000 1.023 15 E CA 0.773 57.175 56.400 0.003 0.000 0.859 15 E CB -0.018 29.684 29.700 0.003 0.000 0.780 15 E HN 0.382 nan 8.360 nan 0.000 0.523 16 K N -0.830 119.573 120.400 0.005 0.000 2.426 16 K HA 0.074 4.406 4.320 0.020 0.000 0.193 16 K C 1.025 177.629 176.600 0.007 0.000 1.028 16 K CA 0.486 56.777 56.287 0.006 0.000 1.047 16 K CB 0.687 33.190 32.500 0.006 0.000 0.821 16 K HN 0.210 nan 8.250 nan 0.000 0.513 17 G N 1.688 110.492 108.800 0.007 0.000 2.141 17 G HA2 -0.200 3.772 3.960 0.020 0.000 0.242 17 G HA3 -0.200 3.772 3.960 0.020 0.000 0.242 17 G C -0.378 174.528 174.900 0.009 0.000 0.982 17 G CA -0.298 44.807 45.100 0.008 0.000 0.662 17 G HN 0.218 nan 8.290 nan 0.000 0.527 18 N N -0.306 118.399 118.700 0.009 0.000 2.466 18 N HA 0.474 5.226 4.740 0.020 0.000 0.294 18 N C 0.340 175.855 175.510 0.008 0.000 1.129 18 N CA -0.351 52.705 53.050 0.011 0.000 0.931 18 N CB 2.092 40.586 38.487 0.012 0.000 1.193 18 N HN 0.211 nan 8.380 nan 0.000 0.500 19 V N 1.051 120.971 119.914 0.010 0.000 2.617 19 V HA -0.087 4.045 4.120 0.020 0.000 0.304 19 V C 0.127 176.224 176.094 0.004 0.000 1.040 19 V CA -0.097 62.207 62.300 0.006 0.000 1.149 19 V CB 0.089 31.918 31.823 0.010 0.000 0.914 19 V HN 0.804 nan 8.190 nan 0.000 0.487 20 C N 8.501 127.800 119.300 -0.001 0.000 2.203 20 C HA 0.414 4.885 4.460 0.020 0.000 0.325 20 C C 1.674 176.662 174.990 -0.004 0.000 1.156 20 C CA -0.808 58.207 59.018 -0.004 0.000 1.597 20 C CB -0.175 27.558 27.740 -0.011 0.000 2.148 20 C HN 1.090 nan 8.230 nan 0.000 0.472 21 R N 3.607 124.107 120.500 -0.000 0.000 2.083 21 R HA -0.135 4.217 4.340 0.020 0.000 0.237 21 R C 2.061 178.360 176.300 -0.002 0.000 1.137 21 R CA 2.199 58.300 56.100 0.002 0.000 0.951 21 R CB -0.530 29.773 30.300 0.004 0.000 0.851 21 R HN 0.878 nan 8.270 nan 0.000 0.434 22 A N -0.201 122.615 122.820 -0.006 0.000 1.930 22 A HA -0.100 4.232 4.320 0.020 0.000 0.217 22 A C 2.337 179.912 177.584 -0.015 0.000 1.175 22 A CA 1.795 53.826 52.037 -0.010 0.000 0.627 22 A CB -0.350 18.641 19.000 -0.014 0.000 0.815 22 A HN 0.397 nan 8.150 nan 0.000 0.443 23 S N -0.525 115.164 115.700 -0.019 0.000 2.357 23 S HA -0.084 4.398 4.470 0.020 0.000 0.221 23 S C 1.838 176.430 174.600 -0.014 0.000 1.031 23 S CA 1.179 59.363 58.200 -0.028 0.000 0.982 23 S CB -0.436 62.744 63.200 -0.034 0.000 0.853 23 S HN 0.436 nan 8.310 nan 0.000 0.458 24 L N 2.541 123.762 121.223 -0.003 0.000 1.971 24 L HA -0.156 4.196 4.340 0.020 0.000 0.215 24 L C 2.276 179.159 176.870 0.022 0.000 1.072 24 L CA 1.998 56.845 54.840 0.011 0.000 0.758 24 L CB -0.772 41.292 42.059 0.008 0.000 0.889 24 L HN 0.217 nan 8.230 nan 0.000 0.433 25 K N -0.504 119.903 120.400 0.013 0.000 2.059 25 K HA -0.314 4.018 4.320 0.020 0.000 0.212 25 K C 2.342 178.955 176.600 0.021 0.000 1.050 25 K CA 2.303 58.599 56.287 0.016 0.000 0.927 25 K CB -0.254 32.250 32.500 0.007 0.000 0.714 25 K HN 0.323 nan 8.250 nan 0.000 0.447 26 K N 0.600 121.004 120.400 0.007 0.000 2.032 26 K HA -0.124 4.208 4.320 0.020 0.000 0.209 26 K C 2.195 178.812 176.600 0.028 0.000 1.048 26 K CA 1.476 57.763 56.287 0.000 0.000 0.927 26 K CB -0.097 32.381 32.500 -0.037 0.000 0.712 26 K HN 0.180 nan 8.250 nan 0.000 0.441 27 L N 0.598 121.842 121.223 0.035 0.000 2.046 27 L HA -0.196 4.156 4.340 0.020 0.000 0.208 27 L C 2.348 179.345 176.870 0.211 0.000 1.077 27 L CA 1.198 56.097 54.840 0.099 0.000 0.747 27 L CB -0.376 41.748 42.059 0.108 0.000 0.896 27 L HN 0.249 nan 8.230 nan 0.000 0.432 28 I N -0.430 120.235 120.570 0.159 0.000 2.252 28 I HA -0.266 3.916 4.170 0.020 0.000 0.245 28 I C 2.083 178.264 176.117 0.106 0.000 1.102 28 I CA 1.045 62.436 61.300 0.151 0.000 1.385 28 I CB -0.373 37.674 38.000 0.077 0.000 1.064 28 I HN 0.211 nan 8.210 nan 0.000 0.414 29 D N 0.233 120.677 120.400 0.074 0.000 2.104 29 D HA -0.251 4.401 4.640 0.020 0.000 0.194 29 D C 1.942 178.271 176.300 0.048 0.000 0.994 29 D CA 1.384 55.413 54.000 0.048 0.000 0.830 29 D CB -0.419 40.404 40.800 0.038 0.000 0.959 29 D HN 0.377 nan 8.370 nan 0.000 0.452 30 Y N 1.118 121.365 120.300 -0.088 0.000 2.165 30 Y HA -0.258 4.305 4.550 0.021 0.000 0.286 30 Y C 2.260 178.043 175.900 -0.195 0.000 1.155 30 Y CA 1.783 59.782 58.100 -0.168 0.000 1.164 30 Y CB -0.335 37.973 38.460 -0.253 0.000 0.978 30 Y HN 0.160 nan 8.280 nan 0.000 0.513 31 H N -1.406 117.558 119.070 -0.178 0.000 2.436 31 H HA -0.039 4.528 4.556 0.019 0.000 0.294 31 H C 2.534 177.750 175.328 -0.187 0.000 1.048 31 H CA 1.437 57.325 56.048 -0.267 0.000 1.353 31 H CB -0.340 29.353 29.762 -0.115 0.000 1.414 31 H HN 0.336 nan 8.280 nan 0.000 0.536 32 V N 1.122 121.033 119.914 -0.006 0.000 2.343 32 V HA -0.214 3.918 4.120 0.020 0.000 0.247 32 V C 2.684 178.741 176.094 -0.061 0.000 1.051 32 V CA 1.633 63.918 62.300 -0.026 0.000 1.036 32 V CB -0.793 31.023 31.823 -0.011 0.000 0.654 32 V HN 0.443 nan 8.190 nan 0.000 0.451 33 A N -1.247 121.520 122.820 -0.087 0.000 2.066 33 A HA -0.092 4.240 4.320 0.020 0.000 0.218 33 A C 2.319 179.828 177.584 -0.125 0.000 1.157 33 A CA 1.703 53.688 52.037 -0.087 0.000 0.670 33 A CB -0.265 18.698 19.000 -0.062 0.000 0.804 33 A HN 0.495 nan 8.150 nan 0.000 0.453 34 S N -1.964 113.609 115.700 -0.211 0.000 2.535 34 S HA 0.366 4.848 4.470 0.020 0.000 0.214 34 S C 1.390 175.912 174.600 -0.131 0.000 0.980 34 S CA 0.724 58.785 58.200 -0.233 0.000 0.907 34 S CB 0.329 63.239 63.200 -0.482 0.000 0.790 34 S HN 1.520 nan 8.310 nan 0.000 0.510 35 G N 1.817 110.561 108.800 -0.094 0.000 2.157 35 G HA2 -0.248 3.724 3.960 0.020 0.000 0.248 35 G HA3 -0.248 3.724 3.960 0.020 0.000 0.248 35 G C 0.158 175.030 174.900 -0.047 0.000 0.979 35 G CA 0.147 45.212 45.100 -0.059 0.000 0.650 35 G HN 0.449 nan 8.290 nan 0.000 0.529 36 T N 1.240 115.770 114.554 -0.039 0.000 2.933 36 T HA 0.324 4.686 4.350 0.020 0.000 0.306 36 T C 1.616 176.279 174.700 -0.062 0.000 1.045 36 T CA 0.821 62.903 62.100 -0.030 0.000 1.143 36 T CB 1.291 70.166 68.868 0.012 0.000 1.003 36 T HN 0.246 nan 8.240 nan 0.000 0.540 37 S N 1.443 117.099 115.700 -0.074 0.000 2.425 37 S HA 0.398 4.880 4.470 0.020 0.000 0.225 37 S C 0.837 175.361 174.600 -0.128 0.000 1.024 37 S CA 0.363 58.510 58.200 -0.090 0.000 0.951 37 S CB 0.114 63.268 63.200 -0.077 0.000 0.796 37 S HN 0.987 nan 8.310 nan 0.000 0.498 38 A N 0.225 122.961 122.820 -0.141 0.000 2.586 38 A HA 0.675 5.007 4.320 0.020 0.000 0.291 38 A C -1.789 175.688 177.584 -0.178 0.000 1.062 38 A CA -0.752 51.186 52.037 -0.165 0.000 0.666 38 A CB 0.604 19.483 19.000 -0.202 0.000 1.281 38 A HN 0.181 nan 8.150 nan 0.000 0.421 39 I N 1.136 121.604 120.570 -0.171 0.000 2.378 39 I HA 0.408 4.590 4.170 0.020 0.000 0.291 39 I C -0.593 175.437 176.117 -0.144 0.000 0.992 39 I CA -0.968 60.223 61.300 -0.182 0.000 1.154 39 I CB 1.889 39.794 38.000 -0.159 0.000 1.315 39 I HN 0.334 nan 8.210 nan 0.000 0.448 40 V N 5.432 125.262 119.914 -0.141 0.000 2.385 40 V HA 0.155 4.287 4.120 0.020 0.000 0.269 40 V C 0.376 176.400 176.094 -0.118 0.000 1.043 40 V CA -0.102 62.126 62.300 -0.121 0.000 0.906 40 V CB 1.258 33.005 31.823 -0.126 0.000 0.995 40 V HN 0.766 nan 8.190 nan 0.000 0.467 41 S N 4.153 119.781 115.700 -0.120 0.000 2.457 41 S HA 0.446 4.928 4.470 0.020 0.000 0.289 41 S C 0.196 174.712 174.600 -0.139 0.000 1.163 41 S CA -0.410 57.717 58.200 -0.122 0.000 1.078 41 S CB 0.819 63.941 63.200 -0.130 0.000 0.987 41 S HN 1.067 nan 8.310 nan 0.000 0.482 42 V N 3.949 123.767 119.914 -0.159 0.000 5.961 42 V HA -0.199 3.933 4.120 0.020 0.000 0.311 42 V C 1.096 177.100 176.094 -0.149 0.000 0.552 42 V CA 1.014 63.166 62.300 -0.246 0.000 0.641 42 V CB -2.633 28.819 31.823 -0.620 0.000 0.286 42 V HN 0.974 nan 8.190 nan 0.000 0.939 43 G N 0.528 109.280 108.800 -0.080 0.000 2.531 43 G HA2 0.430 4.402 3.960 0.020 0.000 0.253 43 G HA3 0.430 4.402 3.960 0.020 0.000 0.253 43 G C 1.005 175.909 174.900 0.006 0.000 1.439 43 G CA 0.458 45.541 45.100 -0.027 0.000 1.056 43 G HN 0.434 nan 8.290 nan 0.000 0.555 44 T N 0.327 114.916 114.554 0.059 0.000 2.684 44 T HA -0.151 4.211 4.350 0.020 0.000 0.267 44 T C 2.544 177.272 174.700 0.048 0.000 1.036 44 T CA 2.122 64.272 62.100 0.084 0.000 1.148 44 T CB -0.610 68.356 68.868 0.162 0.000 0.863 44 T HN 0.412 nan 8.240 nan 0.000 0.436 45 T N 0.985 115.562 114.554 0.039 0.000 2.962 45 T HA 0.036 4.398 4.350 0.020 0.000 0.270 45 T C 1.913 176.611 174.700 -0.003 0.000 1.088 45 T CA 1.085 63.199 62.100 0.023 0.000 1.127 45 T CB -0.400 68.481 68.868 0.021 0.000 0.883 45 T HN 0.522 nan 8.240 nan 0.000 0.493 46 G N 0.568 109.354 108.800 -0.023 0.000 3.314 46 G HA2 0.239 4.211 3.960 0.020 0.000 0.238 46 G HA3 0.239 4.211 3.960 0.020 0.000 0.238 46 G C 0.040 174.910 174.900 -0.049 0.000 1.184 46 G CA -0.390 44.683 45.100 -0.045 0.000 0.806 46 G HN 0.530 nan 8.290 nan 0.000 0.536 47 E N -0.008 120.178 120.200 -0.022 0.000 2.389 47 E HA -0.280 4.082 4.350 0.020 0.000 0.243 47 E C 1.869 178.457 176.600 -0.020 0.000 1.154 47 E CA 0.244 56.636 56.400 -0.013 0.000 0.723 47 E CB -1.481 28.215 29.700 -0.008 0.000 1.261 47 E HN 0.639 nan 8.360 nan 0.000 0.390 48 S N -0.888 114.795 115.700 -0.028 0.000 2.407 48 S HA -0.270 4.212 4.470 0.020 0.000 0.235 48 S C 2.128 176.768 174.600 0.067 0.000 1.036 48 S CA 1.091 59.296 58.200 0.007 0.000 1.013 48 S CB -0.139 63.102 63.200 0.068 0.000 0.820 48 S HN 0.551 nan 8.310 nan 0.000 0.476 49 A N 1.930 124.762 122.820 0.021 0.000 1.933 49 A HA -0.040 4.292 4.320 0.020 0.000 0.218 49 A C 2.423 180.019 177.584 0.021 0.000 1.175 49 A CA 1.988 54.025 52.037 0.000 0.000 0.628 49 A CB -1.223 17.755 19.000 -0.036 0.000 0.814 49 A HN 0.828 nan 8.150 nan 0.000 0.444 50 T N -3.683 110.886 114.554 0.023 0.000 3.054 50 T HA 0.515 4.877 4.350 0.020 0.000 0.255 50 T C 0.003 174.725 174.700 0.037 0.000 1.035 50 T CA -0.367 61.746 62.100 0.023 0.000 0.941 50 T CB -0.111 68.765 68.868 0.013 0.000 1.026 50 T HN -0.015 nan 8.240 nan 0.000 0.533 51 L N 4.024 125.283 121.223 0.060 0.000 2.307 51 L HA 0.509 4.861 4.340 0.020 0.000 0.282 51 L C 0.278 177.232 176.870 0.140 0.000 1.051 51 L CA -0.896 53.998 54.840 0.090 0.000 0.804 51 L CB 1.102 43.212 42.059 0.085 0.000 1.197 51 L HN 0.365 nan 8.230 nan 0.000 0.431 52 N N 0.579 119.349 118.700 0.115 0.000 2.347 52 N HA 0.038 4.790 4.740 0.020 0.000 0.253 52 N C 0.845 176.496 175.510 0.235 0.000 1.274 52 N CA 0.061 53.169 53.050 0.098 0.000 0.941 52 N CB 0.089 38.599 38.487 0.037 0.000 1.200 52 N HN 0.573 nan 8.380 nan 0.000 0.514 53 H N -1.715 117.406 119.070 0.084 0.000 2.456 53 H HA -0.080 4.488 4.556 0.020 0.000 0.296 53 H C 0.403 175.775 175.328 0.074 0.000 1.079 53 H CA 0.963 57.044 56.048 0.056 0.000 1.322 53 H CB 0.278 30.024 29.762 -0.026 0.000 1.388 53 H HN 0.584 nan 8.280 nan 0.000 0.538 54 D N 0.683 121.193 120.400 0.183 0.000 2.103 54 D HA -0.108 4.544 4.640 0.020 0.000 0.199 54 D C 1.879 178.269 176.300 0.150 0.000 0.978 54 D CA 0.891 54.966 54.000 0.126 0.000 0.829 54 D CB -0.072 40.776 40.800 0.079 0.000 0.981 54 D HN 0.523 nan 8.370 nan 0.000 0.464 55 E N -0.121 120.171 120.200 0.153 0.000 2.077 55 E HA -0.193 4.169 4.350 0.020 0.000 0.193 55 E C 1.996 178.709 176.600 0.188 0.000 0.989 55 E CA 0.757 57.239 56.400 0.136 0.000 0.800 55 E CB -0.154 29.607 29.700 0.103 0.000 0.746 55 E HN 0.480 nan 8.360 nan 0.000 0.452 56 H N 0.147 119.295 119.070 0.130 0.000 2.290 56 H HA -0.143 4.425 4.556 0.020 0.000 0.298 56 H C 2.082 177.524 175.328 0.190 0.000 1.087 56 H CA 1.617 57.757 56.048 0.153 0.000 1.291 56 H CB 0.027 29.908 29.762 0.198 0.000 1.369 56 H HN 0.182 nan 8.280 nan 0.000 0.492 57 A N 0.595 123.681 122.820 0.442 0.000 1.933 57 A HA -0.205 4.127 4.320 0.020 0.000 0.218 57 A C 2.000 179.762 177.584 0.296 0.000 1.175 57 A CA 1.899 54.194 52.037 0.430 0.000 0.628 57 A CB -0.457 18.655 19.000 0.187 0.000 0.814 57 A HN 0.570 nan 8.150 nan 0.000 0.444 58 D N -0.288 120.228 120.400 0.193 0.000 2.123 58 D HA -0.115 4.537 4.640 0.020 0.000 0.196 58 D C 1.991 178.353 176.300 0.103 0.000 0.992 58 D CA 1.468 55.543 54.000 0.126 0.000 0.833 58 D CB -0.460 40.396 40.800 0.093 0.000 0.954 58 D HN 0.225 nan 8.370 nan 0.000 0.455 59 V N 0.416 120.388 119.914 0.097 0.000 2.427 59 V HA -0.178 3.954 4.120 0.020 0.000 0.248 59 V C 2.570 178.680 176.094 0.028 0.000 1.051 59 V CA 0.893 63.219 62.300 0.043 0.000 1.048 59 V CB -0.324 31.500 31.823 0.003 0.000 0.666 59 V HN 0.069 nan 8.190 nan 0.000 0.456 60 V N -0.437 119.511 119.914 0.058 0.000 2.343 60 V HA -0.279 3.853 4.120 0.020 0.000 0.247 60 V C 2.455 178.549 176.094 0.001 0.000 1.051 60 V CA 1.931 64.216 62.300 -0.025 0.000 1.036 60 V CB -0.584 31.145 31.823 -0.156 0.000 0.654 60 V HN 0.417 nan 8.190 nan 0.000 0.451 61 M N -1.308 118.341 119.600 0.082 0.000 2.200 61 M HA -0.077 4.415 4.480 0.020 0.000 0.265 61 M C 2.172 178.498 176.300 0.043 0.000 1.066 61 M CA 1.657 57.003 55.300 0.076 0.000 1.127 61 M CB -0.979 31.690 32.600 0.114 0.000 1.379 61 M HN 0.370 nan 8.290 nan 0.000 0.420 62 M N 0.195 119.819 119.600 0.041 0.000 2.108 62 M HA -0.191 4.301 4.480 0.020 0.000 0.261 62 M C 1.904 178.211 176.300 0.011 0.000 1.066 62 M CA 1.733 57.048 55.300 0.025 0.000 1.107 62 M CB -0.175 32.441 32.600 0.026 0.000 1.356 62 M HN 0.202 nan 8.290 nan 0.000 0.406 63 T N 1.085 115.639 114.554 0.000 0.000 2.746 63 T HA -0.157 4.205 4.350 0.020 0.000 0.267 63 T C 1.554 176.243 174.700 -0.017 0.000 1.039 63 T CA 1.488 63.581 62.100 -0.013 0.000 1.142 63 T CB -0.335 68.512 68.868 -0.035 0.000 0.866 63 T HN 0.334 nan 8.240 nan 0.000 0.444 64 L N 1.439 122.650 121.223 -0.019 0.000 2.027 64 L HA -0.018 4.334 4.340 0.020 0.000 0.206 64 L C 2.118 178.984 176.870 -0.006 0.000 1.074 64 L CA 1.936 56.764 54.840 -0.020 0.000 0.745 64 L CB -0.725 41.324 42.059 -0.016 0.000 0.898 64 L HN 0.177 nan 8.230 nan 0.000 0.433 65 D N -1.103 119.300 120.400 0.005 0.000 2.149 65 D HA -0.225 4.427 4.640 0.020 0.000 0.198 65 D C 2.163 178.465 176.300 0.004 0.000 0.990 65 D CA 1.475 55.479 54.000 0.007 0.000 0.839 65 D CB -0.073 40.736 40.800 0.014 0.000 0.948 65 D HN 0.415 nan 8.370 nan 0.000 0.460 66 L N -0.142 121.083 121.223 0.004 0.000 2.156 66 L HA 0.022 4.374 4.340 0.020 0.000 0.208 66 L C 2.552 179.424 176.870 0.003 0.000 1.095 66 L CA 0.768 55.612 54.840 0.006 0.000 0.770 66 L CB -0.409 41.656 42.059 0.010 0.000 0.914 66 L HN 0.083 nan 8.230 nan 0.000 0.439 67 A N -0.559 122.259 122.820 -0.003 0.000 1.933 67 A HA -0.271 4.061 4.320 0.020 0.000 0.218 67 A C 1.201 178.778 177.584 -0.010 0.000 1.175 67 A CA 1.463 53.494 52.037 -0.009 0.000 0.628 67 A CB -0.430 18.556 19.000 -0.024 0.000 0.814 67 A HN 0.529 nan 8.150 nan 0.000 0.444 68 D N -3.049 117.345 120.400 -0.009 0.000 2.708 68 D HA -0.121 4.531 4.640 0.020 0.000 0.236 68 D C 0.924 177.217 176.300 -0.013 0.000 1.146 68 D CA 1.895 55.891 54.000 -0.008 0.000 0.662 68 D CB -1.584 39.214 40.800 -0.004 0.000 1.059 68 D HN 1.478 nan 8.370 nan 0.000 0.428 69 G N -0.362 108.427 108.800 -0.018 0.000 2.189 69 G HA2 -0.442 3.530 3.960 0.020 0.000 0.267 69 G HA3 -0.442 3.530 3.960 0.020 0.000 0.267 69 G C 1.173 176.055 174.900 -0.029 0.000 0.975 69 G CA 0.716 45.801 45.100 -0.024 0.000 0.644 69 G HN 0.581 nan 8.290 nan 0.000 0.537 70 R N -0.566 119.918 120.500 -0.027 0.000 2.275 70 R HA 0.544 4.896 4.340 0.020 0.000 0.199 70 R C 0.945 177.221 176.300 -0.040 0.000 0.989 70 R CA 1.076 57.159 56.100 -0.029 0.000 1.016 70 R CB 0.564 30.852 30.300 -0.020 0.000 0.918 70 R HN 0.585 nan 8.270 nan 0.000 0.473 71 I N 0.484 121.025 120.570 -0.049 0.000 2.741 71 I HA 0.247 4.429 4.170 0.020 0.000 0.288 71 I C -2.909 173.157 176.117 -0.086 0.000 1.482 71 I CA -2.529 58.731 61.300 -0.068 0.000 1.050 71 I CB 2.480 40.447 38.000 -0.055 0.000 1.388 71 I HN -0.176 nan 8.210 nan 0.000 0.428 72 P HA 0.273 nan 4.420 nan 0.000 0.275 72 P C -1.237 175.980 177.300 -0.137 0.000 1.227 72 P CA -0.235 62.779 63.100 -0.144 0.000 0.781 72 P CB 1.029 32.595 31.700 -0.224 0.000 0.906 73 V N 4.849 124.693 119.914 -0.116 0.000 2.448 73 V HA 0.373 4.505 4.120 0.020 0.000 0.295 73 V C 0.227 176.257 176.094 -0.107 0.000 1.025 73 V CA -0.472 61.761 62.300 -0.111 0.000 0.859 73 V CB 1.355 33.119 31.823 -0.098 0.000 0.988 73 V HN 0.399 nan 8.190 nan 0.000 0.431 74 I N 4.088 124.597 120.570 -0.103 0.000 2.354 74 I HA 0.629 4.811 4.170 0.020 0.000 0.292 74 I C 0.574 176.620 176.117 -0.118 0.000 0.989 74 I CA -0.400 60.859 61.300 -0.067 0.000 1.188 74 I CB 1.725 39.715 38.000 -0.017 0.000 1.342 74 I HN 0.675 nan 8.210 nan 0.000 0.457 75 A N 4.925 127.644 122.820 -0.167 0.000 2.328 75 A HA 0.625 4.957 4.320 0.020 0.000 0.284 75 A C 0.515 178.054 177.584 -0.076 0.000 1.160 75 A CA -0.383 51.496 52.037 -0.263 0.000 0.818 75 A CB 0.348 18.941 19.000 -0.679 0.000 1.087 75 A HN 0.847 nan 8.150 nan 0.000 0.504 76 G N 1.090 109.895 108.800 0.008 0.000 2.361 76 G HA2 0.423 4.395 3.960 0.020 0.000 0.260 76 G HA3 0.423 4.395 3.960 0.020 0.000 0.260 76 G C 0.596 175.657 174.900 0.269 0.000 1.261 76 G CA 0.534 45.708 45.100 0.124 0.000 0.897 76 G HN 1.246 nan 8.290 nan 0.000 0.499 77 T N -0.304 114.387 114.554 0.229 0.000 3.337 77 T HA 0.370 4.732 4.350 0.020 0.000 0.299 77 T C 0.927 175.746 174.700 0.198 0.000 0.998 77 T CA 0.161 62.381 62.100 0.200 0.000 0.948 77 T CB 0.385 69.373 68.868 0.200 0.000 1.170 77 T HN 0.726 nan 8.240 nan 0.000 0.508 78 G N 0.854 109.822 108.800 0.281 0.000 2.441 78 G HA2 0.571 4.543 3.960 0.020 0.000 0.243 78 G HA3 0.571 4.543 3.960 0.020 0.000 0.243 78 G C -0.267 174.851 174.900 0.363 0.000 1.281 78 G CA -0.070 45.240 45.100 0.350 0.000 0.854 78 G HN 0.921 nan 8.290 nan 0.000 0.560 79 A N 2.032 125.066 122.820 0.357 0.000 2.574 79 A HA 0.568 4.900 4.320 0.020 0.000 0.297 79 A C 0.529 178.150 177.584 0.063 0.000 1.062 79 A CA -0.592 51.638 52.037 0.321 0.000 0.686 79 A CB 1.356 20.503 19.000 0.244 0.000 1.285 79 A HN 0.753 nan 8.150 nan 0.000 0.403 80 N N 0.735 119.240 118.700 -0.324 0.000 2.398 80 N HA 0.243 4.995 4.740 0.020 0.000 0.188 80 N C 0.253 175.591 175.510 -0.286 0.000 1.122 80 N CA 0.811 53.482 53.050 -0.631 0.000 0.866 80 N CB 0.292 38.026 38.487 -1.254 0.000 0.970 80 N HN 0.883 nan 8.380 nan 0.000 0.462 81 A N -0.282 122.487 122.820 -0.086 0.000 2.303 81 A HA 0.545 4.877 4.320 0.020 0.000 0.320 81 A C 0.938 178.568 177.584 0.076 0.000 1.192 81 A CA -0.600 51.428 52.037 -0.015 0.000 0.821 81 A CB 0.783 19.778 19.000 -0.010 0.000 1.188 81 A HN 0.160 nan 8.150 nan 0.000 0.492 82 T N 2.115 116.731 114.554 0.104 0.000 2.746 82 T HA -0.146 4.216 4.350 0.020 0.000 0.267 82 T C 2.218 176.869 174.700 -0.082 0.000 1.039 82 T CA 2.076 64.198 62.100 0.037 0.000 1.142 82 T CB -0.217 68.665 68.868 0.024 0.000 0.866 82 T HN 0.899 nan 8.240 nan 0.000 0.444 83 A N 1.673 124.458 122.820 -0.060 0.000 1.933 83 A HA -0.134 4.198 4.320 0.020 0.000 0.218 83 A C 2.354 179.901 177.584 -0.061 0.000 1.175 83 A CA 1.264 53.249 52.037 -0.086 0.000 0.628 83 A CB -0.360 18.604 19.000 -0.059 0.000 0.814 83 A HN 0.299 nan 8.150 nan 0.000 0.444 84 E N -0.185 120.013 120.200 -0.004 0.000 2.107 84 E HA -0.055 4.307 4.350 0.020 0.000 0.191 84 E C 2.343 178.959 176.600 0.026 0.000 0.982 84 E CA 1.096 57.529 56.400 0.056 0.000 0.809 84 E CB -0.531 29.249 29.700 0.133 0.000 0.756 84 E HN 0.566 nan 8.360 nan 0.000 0.459 85 A N 1.131 123.955 122.820 0.007 0.000 1.902 85 A HA -0.143 4.189 4.320 0.020 0.000 0.217 85 A C 2.324 179.851 177.584 -0.095 0.000 1.181 85 A CA 1.039 53.059 52.037 -0.029 0.000 0.623 85 A CB -0.610 18.361 19.000 -0.049 0.000 0.818 85 A HN 0.167 nan 8.150 nan 0.000 0.443 86 I N -0.742 119.742 120.570 -0.144 0.000 2.179 86 I HA -0.225 3.957 4.170 0.020 0.000 0.242 86 I C 2.887 178.920 176.117 -0.141 0.000 1.088 86 I CA 1.604 62.800 61.300 -0.175 0.000 1.357 86 I CB -0.197 37.605 38.000 -0.329 0.000 1.051 86 I HN 0.431 nan 8.210 nan 0.000 0.409 87 S N 0.809 116.431 115.700 -0.130 0.000 2.368 87 S HA -0.183 4.299 4.470 0.020 0.000 0.225 87 S C 2.031 176.515 174.600 -0.192 0.000 1.030 87 S CA 1.263 59.389 58.200 -0.123 0.000 0.999 87 S CB -0.329 62.828 63.200 -0.071 0.000 0.844 87 S HN 0.326 nan 8.310 nan 0.000 0.459 88 L N 1.743 122.821 121.223 -0.241 0.000 2.046 88 L HA -0.005 4.347 4.340 0.020 0.000 0.208 88 L C 2.392 179.028 176.870 -0.389 0.000 1.077 88 L CA 2.372 56.962 54.840 -0.418 0.000 0.747 88 L CB -1.479 40.248 42.059 -0.553 0.000 0.896 88 L HN 0.289 nan 8.230 nan 0.000 0.432 89 T N -0.669 113.786 114.554 -0.164 0.000 2.684 89 T HA -0.251 4.111 4.350 0.020 0.000 0.267 89 T C 1.813 176.447 174.700 -0.111 0.000 1.036 89 T CA 1.836 63.920 62.100 -0.025 0.000 1.148 89 T CB -0.252 68.630 68.868 0.025 0.000 0.863 89 T HN 0.476 nan 8.240 nan 0.000 0.436 90 Q N 0.352 120.064 119.800 -0.146 0.000 2.234 90 Q HA -0.050 4.302 4.340 0.020 0.000 0.206 90 Q C 2.508 178.382 176.000 -0.210 0.000 0.980 90 Q CA 0.958 56.689 55.803 -0.121 0.000 0.869 90 Q CB -0.164 28.521 28.738 -0.088 0.000 0.912 90 Q HN 0.460 nan 8.270 nan 0.000 0.436 91 R N -0.418 119.820 120.500 -0.437 0.000 2.159 91 R HA -0.130 4.222 4.340 0.020 0.000 0.237 91 R C 1.116 177.128 176.300 -0.480 0.000 1.131 91 R CA 1.185 56.943 56.100 -0.571 0.000 0.982 91 R CB -0.030 29.716 30.300 -0.923 0.000 0.868 91 R HN 0.291 nan 8.270 nan 0.000 0.453 92 F N -0.037 119.904 119.950 -0.015 0.000 2.695 92 F HA 0.199 4.739 4.527 0.021 0.000 0.303 92 F C 0.217 176.022 175.800 0.008 0.000 1.091 92 F CA -0.964 57.037 58.000 0.001 0.000 1.300 92 F CB 0.073 39.076 39.000 0.006 0.000 1.071 92 F HN -0.211 nan 8.300 nan 0.000 0.578 93 N N 1.738 120.497 118.700 0.098 0.000 2.454 93 N HA -0.052 4.700 4.740 0.020 0.000 0.260 93 N C 0.225 175.774 175.510 0.066 0.000 1.218 93 N CA 0.678 53.772 53.050 0.073 0.000 0.904 93 N CB 0.043 38.551 38.487 0.035 0.000 1.065 93 N HN 0.228 nan 8.380 nan 0.000 0.462 94 D N -0.716 119.721 120.400 0.063 0.000 2.837 94 D HA -0.177 4.475 4.640 0.020 0.000 0.230 94 D C 0.498 176.834 176.300 0.061 0.000 1.152 94 D CA 1.100 55.130 54.000 0.051 0.000 0.736 94 D CB -1.256 39.565 40.800 0.035 0.000 1.084 94 D HN 0.626 nan 8.370 nan 0.000 0.429 95 S N -1.431 114.322 115.700 0.088 0.000 2.470 95 S HA 0.334 4.816 4.470 0.020 0.000 0.222 95 S C 1.850 176.489 174.600 0.065 0.000 1.024 95 S CA 1.203 59.462 58.200 0.099 0.000 0.931 95 S CB 1.239 64.546 63.200 0.178 0.000 0.791 95 S HN 0.819 nan 8.310 nan 0.000 0.513 96 G N 1.647 110.478 108.800 0.051 0.000 2.231 96 G HA2 -0.193 3.779 3.960 0.020 0.000 0.206 96 G HA3 -0.193 3.779 3.960 0.020 0.000 0.206 96 G C 0.121 175.027 174.900 0.010 0.000 0.996 96 G CA -0.259 44.856 45.100 0.025 0.000 0.645 96 G HN 0.962 nan 8.290 nan 0.000 0.498 97 I N 0.369 120.947 120.570 0.014 0.000 2.836 97 I HA 0.519 4.701 4.170 0.020 0.000 0.285 97 I C 1.833 177.958 176.117 0.013 0.000 1.174 97 I CA -0.154 61.134 61.300 -0.019 0.000 1.405 97 I CB 1.134 39.088 38.000 -0.076 0.000 1.385 97 I HN 0.388 nan 8.210 nan 0.000 0.594 98 V N 1.556 121.473 119.914 0.005 0.000 3.506 98 V HA 0.645 4.777 4.120 0.020 0.000 0.263 98 V C 0.790 177.000 176.094 0.194 0.000 1.203 98 V CA 0.759 63.092 62.300 0.055 0.000 1.133 98 V CB -1.080 30.709 31.823 -0.057 0.000 0.802 98 V HN 1.242 nan 8.190 nan 0.000 0.459 99 G N -1.788 107.108 108.800 0.161 0.000 2.349 99 G HA2 0.450 4.422 3.960 0.020 0.000 0.294 99 G HA3 0.450 4.422 3.960 0.020 0.000 0.294 99 G C -1.678 173.279 174.900 0.095 0.000 1.380 99 G CA 0.032 45.238 45.100 0.178 0.000 0.811 99 G HN 0.262 nan 8.290 nan 0.000 0.519 100 C N -0.412 118.930 119.300 0.070 0.000 2.507 100 C HA 0.753 5.225 4.460 0.020 0.000 0.319 100 C C -0.211 174.809 174.990 0.051 0.000 1.208 100 C CA -0.583 58.472 59.018 0.062 0.000 1.619 100 C CB 0.806 28.605 27.740 0.099 0.000 2.230 100 C HN 0.793 nan 8.230 nan 0.000 0.492 101 L N 2.886 124.139 121.223 0.050 0.000 2.276 101 L HA 0.595 4.947 4.340 0.020 0.000 0.286 101 L C 0.165 177.123 176.870 0.146 0.000 1.024 101 L CA 0.618 55.486 54.840 0.046 0.000 0.826 101 L CB 1.107 43.138 42.059 -0.047 0.000 1.211 101 L HN 0.786 nan 8.230 nan 0.000 0.422 102 T N 4.892 119.576 114.554 0.217 0.000 2.864 102 T HA 0.376 4.738 4.350 0.020 0.000 0.310 102 T C -0.663 174.355 174.700 0.529 0.000 1.040 102 T CA -0.359 61.958 62.100 0.362 0.000 0.977 102 T CB 0.676 69.772 68.868 0.380 0.000 0.976 102 T HN 0.438 nan 8.240 nan 0.000 0.459 103 V N 6.426 126.661 119.914 0.535 0.000 2.811 103 V HA 0.431 4.563 4.120 0.020 0.000 0.302 103 V C 1.087 177.486 176.094 0.509 0.000 1.063 103 V CA -0.005 62.600 62.300 0.509 0.000 1.088 103 V CB 1.141 33.226 31.823 0.437 0.000 0.982 103 V HN 1.108 nan 8.190 nan 0.000 0.485 104 T N 5.681 120.501 114.554 0.443 0.000 2.934 104 T HA 0.175 4.537 4.350 0.020 0.000 0.306 104 T C -2.466 172.255 174.700 0.035 0.000 1.042 104 T CA -0.941 61.316 62.100 0.261 0.000 1.145 104 T CB 0.510 69.496 68.868 0.197 0.000 0.982 104 T HN 0.612 nan 8.240 nan 0.000 0.544 105 P HA 0.066 nan 4.420 nan 0.000 0.261 105 P C -0.690 176.476 177.300 -0.224 0.000 1.165 105 P CA 0.190 63.027 63.100 -0.438 0.000 0.759 105 P CB -0.135 31.199 31.700 -0.611 0.000 0.772 106 Y N 1.820 122.119 120.300 -0.002 0.000 2.453 106 Y HA 0.436 4.998 4.550 0.020 0.000 0.326 106 Y C 1.446 177.428 175.900 0.138 0.000 1.186 106 Y CA -1.210 56.921 58.100 0.053 0.000 1.200 106 Y CB 0.305 38.812 38.460 0.078 0.000 1.247 106 Y HN 0.533 nan 8.280 nan 0.000 0.482 107 Y N 0.993 121.363 120.300 0.117 0.000 2.884 107 Y HA -0.464 4.098 4.550 0.020 0.000 0.483 107 Y C 1.280 177.171 175.900 -0.017 0.000 1.209 107 Y CA 2.421 60.559 58.100 0.064 0.000 2.681 107 Y CB -1.407 37.124 38.460 0.119 0.000 0.894 107 Y HN 0.824 nan 8.280 nan 0.000 0.529 108 N N 1.327 120.021 118.700 -0.010 0.000 2.353 108 N HA 0.071 4.823 4.740 0.020 0.000 0.185 108 N C -0.017 175.421 175.510 -0.120 0.000 1.098 108 N CA 0.961 53.964 53.050 -0.078 0.000 0.872 108 N CB -0.280 38.200 38.487 -0.012 0.000 0.970 108 N HN 0.573 nan 8.380 nan 0.000 0.467 109 R N 0.244 120.675 120.500 -0.116 0.000 3.205 109 R HA -0.095 4.257 4.340 0.020 0.000 0.249 109 R C -2.044 174.208 176.300 -0.080 0.000 0.937 109 R CA 0.322 56.366 56.100 -0.094 0.000 0.641 109 R CB -1.924 28.315 30.300 -0.102 0.000 1.114 109 R HN 0.465 nan 8.270 nan 0.000 0.451 110 P HA 0.009 nan 4.420 nan 0.000 0.271 110 P C 0.370 177.648 177.300 -0.037 0.000 1.233 110 P CA -0.179 62.877 63.100 -0.072 0.000 0.789 110 P CB 0.627 32.261 31.700 -0.111 0.000 0.951 111 S N 0.680 116.370 115.700 -0.017 0.000 2.617 111 S HA 0.030 4.512 4.470 0.020 0.000 0.259 111 S C 1.345 175.962 174.600 0.030 0.000 1.301 111 S CA -0.463 57.739 58.200 0.004 0.000 0.984 111 S CB 0.280 63.485 63.200 0.007 0.000 0.954 111 S HN 0.398 nan 8.310 nan 0.000 0.572 112 Q N 0.316 120.140 119.800 0.040 0.000 2.170 112 Q HA -0.138 4.214 4.340 0.020 0.000 0.203 112 Q C 1.994 178.060 176.000 0.110 0.000 0.976 112 Q CA 1.838 57.685 55.803 0.072 0.000 0.858 112 Q CB -0.630 28.139 28.738 0.051 0.000 0.907 112 Q HN 0.928 nan 8.270 nan 0.000 0.433 113 E N 0.277 120.527 120.200 0.083 0.000 2.150 113 E HA -0.097 4.265 4.350 0.020 0.000 0.193 113 E C 1.929 178.622 176.600 0.154 0.000 0.985 113 E CA 1.357 57.829 56.400 0.120 0.000 0.814 113 E CB -0.579 29.162 29.700 0.068 0.000 0.752 113 E HN 0.365 nan 8.360 nan 0.000 0.466 114 G N 0.749 109.600 108.800 0.086 0.000 2.421 114 G HA2 -0.224 3.748 3.960 0.020 0.000 0.216 114 G HA3 -0.224 3.748 3.960 0.020 0.000 0.216 114 G C 1.576 176.510 174.900 0.058 0.000 1.171 114 G CA 0.923 46.053 45.100 0.050 0.000 0.775 114 G HN 0.294 nan 8.290 nan 0.000 0.543 115 L N -0.954 120.316 121.223 0.078 0.000 2.017 115 L HA -0.115 4.237 4.340 0.020 0.000 0.208 115 L C 2.599 179.631 176.870 0.270 0.000 1.073 115 L CA 1.521 56.432 54.840 0.118 0.000 0.745 115 L CB -0.640 41.550 42.059 0.219 0.000 0.894 115 L HN 0.294 nan 8.230 nan 0.000 0.432 116 Y N 0.963 121.367 120.300 0.174 0.000 2.128 116 Y HA -0.311 4.251 4.550 0.020 0.000 0.284 116 Y C 2.835 178.823 175.900 0.147 0.000 1.154 116 Y CA 1.708 59.913 58.100 0.175 0.000 1.149 116 Y CB -0.149 38.375 38.460 0.107 0.000 0.976 116 Y HN 0.175 nan 8.280 nan 0.000 0.505 117 Q N -0.811 119.038 119.800 0.082 0.000 2.119 117 Q HA -0.230 4.122 4.340 0.020 0.000 0.201 117 Q C 2.302 178.275 176.000 -0.045 0.000 0.972 117 Q CA 1.765 57.556 55.803 -0.020 0.000 0.847 117 Q CB -0.813 27.967 28.738 0.070 0.000 0.903 117 Q HN 0.708 nan 8.270 nan 0.000 0.433 118 H N -0.347 118.638 119.070 -0.142 0.000 2.293 118 H HA -0.080 4.487 4.556 0.020 0.000 0.300 118 H C 1.730 176.923 175.328 -0.225 0.000 1.082 118 H CA 1.390 57.291 56.048 -0.245 0.000 1.308 118 H CB -0.138 29.372 29.762 -0.420 0.000 1.375 118 H HN 0.214 nan 8.280 nan 0.000 0.495 119 F N 0.909 120.842 119.950 -0.028 0.000 2.206 119 F HA -0.064 4.476 4.527 0.021 0.000 0.298 119 F C 2.913 178.626 175.800 -0.145 0.000 1.090 119 F CA 0.856 58.808 58.000 -0.081 0.000 1.323 119 F CB 0.002 39.019 39.000 0.027 0.000 1.028 119 F HN 0.103 nan 8.300 nan 0.000 0.492 120 K N 0.879 121.237 120.400 -0.070 0.000 2.057 120 K HA -0.181 4.151 4.320 0.020 0.000 0.207 120 K C 2.226 178.783 176.600 -0.072 0.000 1.049 120 K CA 1.293 57.477 56.287 -0.172 0.000 0.931 120 K CB -0.289 31.933 32.500 -0.464 0.000 0.714 120 K HN 0.181 nan 8.250 nan 0.000 0.440 121 A N 1.223 124.001 122.820 -0.071 0.000 1.877 121 A HA -0.141 4.191 4.320 0.020 0.000 0.216 121 A C 2.095 179.721 177.584 0.069 0.000 1.186 121 A CA 1.597 53.643 52.037 0.014 0.000 0.620 121 A CB -0.623 18.356 19.000 -0.036 0.000 0.822 121 A HN 0.356 nan 8.150 nan 0.000 0.443 122 I N -0.080 120.453 120.570 -0.061 0.000 2.118 122 I HA -0.343 3.839 4.170 0.020 0.000 0.241 122 I C 2.987 179.142 176.117 0.064 0.000 1.070 122 I CA 1.328 62.609 61.300 -0.031 0.000 1.327 122 I CB -0.393 37.562 38.000 -0.075 0.000 1.034 122 I HN 0.355 nan 8.210 nan 0.000 0.405 123 A N 0.083 122.938 122.820 0.059 0.000 1.978 123 A HA -0.256 4.076 4.320 0.020 0.000 0.220 123 A C 2.180 179.785 177.584 0.035 0.000 1.170 123 A CA 1.877 53.943 52.037 0.048 0.000 0.636 123 A CB -0.659 18.361 19.000 0.034 0.000 0.810 123 A HN 0.504 nan 8.150 nan 0.000 0.448 124 E N -1.491 118.731 120.200 0.037 0.000 2.268 124 E HA -0.141 4.221 4.350 0.020 0.000 0.195 124 E C 0.583 177.106 176.600 -0.129 0.000 0.995 124 E CA 0.858 57.232 56.400 -0.043 0.000 0.836 124 E CB -0.084 29.570 29.700 -0.077 0.000 0.763 124 E HN 0.839 nan 8.360 nan 0.000 0.491 125 H N -1.250 117.806 119.070 -0.024 0.000 2.487 125 H HA 0.229 4.797 4.556 0.020 0.000 0.290 125 H C -0.462 174.857 175.328 -0.014 0.000 1.081 125 H CA 0.194 56.228 56.048 -0.023 0.000 1.116 125 H CB 0.954 30.695 29.762 -0.035 0.000 1.560 125 H HN -0.121 nan 8.280 nan 0.000 0.548 126 T N -1.548 113.047 114.554 0.068 0.000 2.853 126 T HA 0.129 4.491 4.350 0.020 0.000 0.311 126 T C -0.230 174.489 174.700 0.032 0.000 1.307 126 T CA -0.662 61.470 62.100 0.054 0.000 1.019 126 T CB 1.487 70.395 68.868 0.067 0.000 1.264 126 T HN 0.024 nan 8.240 nan 0.000 0.497 127 D N 1.251 121.671 120.400 0.034 0.000 2.389 127 D HA 0.232 4.884 4.640 0.020 0.000 0.206 127 D C 0.669 176.990 176.300 0.035 0.000 1.055 127 D CA 0.233 54.250 54.000 0.028 0.000 0.856 127 D CB 0.231 41.047 40.800 0.026 0.000 0.957 127 D HN 0.450 nan 8.370 nan 0.000 0.509 128 L N 2.377 123.630 121.223 0.050 0.000 2.490 128 L HA 0.129 4.481 4.340 0.020 0.000 0.274 128 L C -2.065 174.823 176.870 0.030 0.000 1.201 128 L CA -1.398 53.476 54.840 0.057 0.000 0.869 128 L CB -0.081 42.028 42.059 0.082 0.000 1.123 128 L HN -0.287 nan 8.230 nan 0.000 0.484 129 P HA -0.006 nan 4.420 nan 0.000 0.266 129 P C -1.084 176.167 177.300 -0.082 0.000 1.195 129 P CA 0.059 63.113 63.100 -0.077 0.000 0.768 129 P CB 0.480 32.091 31.700 -0.148 0.000 0.838 130 Q N 2.564 122.295 119.800 -0.116 0.000 2.330 130 Q HA 0.470 4.822 4.340 0.020 0.000 0.269 130 Q C -0.427 175.479 176.000 -0.157 0.000 1.022 130 Q CA -0.424 55.334 55.803 -0.075 0.000 0.796 130 Q CB 1.967 30.698 28.738 -0.013 0.000 1.271 130 Q HN 0.447 nan 8.270 nan 0.000 0.450 131 I N 3.325 123.815 120.570 -0.134 0.000 2.330 131 I HA 0.262 4.444 4.170 0.020 0.000 0.289 131 I C 0.097 176.163 176.117 -0.084 0.000 1.001 131 I CA -0.592 60.612 61.300 -0.159 0.000 1.193 131 I CB 1.000 38.916 38.000 -0.141 0.000 1.345 131 I HN 0.318 nan 8.210 nan 0.000 0.461 132 L N 6.264 127.403 121.223 -0.140 0.000 2.456 132 L HA 0.125 4.477 4.340 0.020 0.000 0.272 132 L C -0.715 176.194 176.870 0.065 0.000 1.189 132 L CA 0.020 54.740 54.840 -0.199 0.000 0.846 132 L CB 0.054 41.905 42.059 -0.346 0.000 1.111 132 L HN 0.478 nan 8.230 nan 0.000 0.475 133 Y N 3.254 123.556 120.300 0.004 0.000 2.326 133 Y HA 0.384 4.945 4.550 0.020 0.000 0.329 133 Y C -0.712 175.259 175.900 0.118 0.000 0.973 133 Y CA -1.637 56.505 58.100 0.069 0.000 1.162 133 Y CB 1.358 39.877 38.460 0.098 0.000 1.147 133 Y HN 0.538 nan 8.280 nan 0.000 0.456 134 N N 4.383 123.069 118.700 -0.025 0.000 2.446 134 N HA 0.489 5.241 4.740 0.020 0.000 0.265 134 N C -1.809 173.536 175.510 -0.274 0.000 0.975 134 N CA -0.240 52.741 53.050 -0.116 0.000 0.928 134 N CB 1.541 40.045 38.487 0.027 0.000 1.160 134 N HN 0.451 nan 8.380 nan 0.000 0.495 135 V N 6.942 126.657 119.914 -0.333 0.000 2.666 135 V HA 0.388 4.520 4.120 0.020 0.000 0.269 135 V C -2.043 173.975 176.094 -0.128 0.000 0.926 135 V CA -1.468 60.667 62.300 -0.275 0.000 1.035 135 V CB 1.385 32.924 31.823 -0.474 0.000 1.099 135 V HN 0.606 nan 8.190 nan 0.000 0.519 136 P HA -0.132 nan 4.420 nan 0.000 0.219 136 P C 1.791 179.080 177.300 -0.019 0.000 1.146 136 P CA 2.012 65.095 63.100 -0.028 0.000 0.808 136 P CB 0.178 31.869 31.700 -0.015 0.000 0.779 137 S N -0.947 114.737 115.700 -0.027 0.000 2.423 137 S HA -0.064 4.418 4.470 0.020 0.000 0.231 137 S C 1.898 176.497 174.600 -0.001 0.000 1.014 137 S CA 0.687 58.879 58.200 -0.015 0.000 0.965 137 S CB -0.660 62.525 63.200 -0.025 0.000 0.785 137 S HN 0.155 nan 8.310 nan 0.000 0.495 138 R N 0.716 121.213 120.500 -0.006 0.000 2.156 138 R HA 0.097 4.449 4.340 0.020 0.000 0.207 138 R C 2.466 178.795 176.300 0.047 0.000 1.040 138 R CA 1.368 57.476 56.100 0.014 0.000 1.013 138 R CB -0.285 30.014 30.300 -0.001 0.000 0.931 138 R HN 0.724 nan 8.270 nan 0.000 0.465 139 T N -3.825 110.758 114.554 0.048 0.000 3.039 139 T HA 0.178 4.540 4.350 0.020 0.000 0.250 139 T C 1.534 176.287 174.700 0.088 0.000 1.052 139 T CA 0.710 62.880 62.100 0.117 0.000 1.125 139 T CB 0.680 69.606 68.868 0.096 0.000 0.908 139 T HN 0.313 nan 8.240 nan 0.000 0.473 140 G N 0.427 109.249 108.800 0.035 0.000 2.159 140 G HA2 -0.230 3.742 3.960 0.020 0.000 0.256 140 G HA3 -0.230 3.742 3.960 0.020 0.000 0.256 140 G C 0.164 175.060 174.900 -0.008 0.000 0.977 140 G CA -0.050 45.052 45.100 0.004 0.000 0.652 140 G HN 0.922 nan 8.290 nan 0.000 0.531 141 C N 0.446 119.749 119.300 0.005 0.000 2.547 141 C HA 0.722 5.194 4.460 0.020 0.000 0.313 141 C C -1.070 173.928 174.990 0.014 0.000 1.191 141 C CA -0.707 58.313 59.018 0.003 0.000 1.474 141 C CB 1.800 29.541 27.740 0.002 0.000 2.081 141 C HN 0.431 nan 8.230 nan 0.000 0.476 142 D N 3.843 124.254 120.400 0.019 0.000 2.440 142 D HA 0.362 5.014 4.640 0.020 0.000 0.239 142 D C -0.808 175.523 176.300 0.051 0.000 1.084 142 D CA -0.280 53.737 54.000 0.028 0.000 0.843 142 D CB 1.331 42.142 40.800 0.018 0.000 1.097 142 D HN 0.512 nan 8.370 nan 0.000 0.531 143 L N 5.327 126.594 121.223 0.075 0.000 2.407 143 L HA 0.323 4.675 4.340 0.020 0.000 0.282 143 L C -0.762 176.154 176.870 0.077 0.000 1.110 143 L CA -0.054 54.848 54.840 0.103 0.000 0.863 143 L CB 0.036 42.181 42.059 0.143 0.000 1.207 143 L HN 0.397 nan 8.230 nan 0.000 0.454 144 L N 7.683 128.945 121.223 0.065 0.000 2.436 144 L HA 0.268 4.620 4.340 0.020 0.000 0.265 144 L C -1.109 175.786 176.870 0.042 0.000 1.168 144 L CA -1.627 53.240 54.840 0.045 0.000 0.815 144 L CB 0.214 42.291 42.059 0.030 0.000 1.109 144 L HN 0.461 nan 8.230 nan 0.000 0.462 145 P HA -0.252 nan 4.420 nan 0.000 0.217 145 P C 1.340 178.637 177.300 -0.005 0.000 1.158 145 P CA 1.272 64.381 63.100 0.015 0.000 0.887 145 P CB 0.163 31.866 31.700 0.005 0.000 0.792 146 E N -0.904 119.291 120.200 -0.007 0.000 2.070 146 E HA -0.187 4.175 4.350 0.020 0.000 0.197 146 E C 1.579 178.170 176.600 -0.014 0.000 1.004 146 E CA 2.055 58.442 56.400 -0.020 0.000 0.805 146 E CB -0.453 29.235 29.700 -0.020 0.000 0.744 146 E HN 0.191 nan 8.360 nan 0.000 0.451 147 T N 0.598 115.163 114.554 0.018 0.000 2.821 147 T HA -0.103 4.259 4.350 0.020 0.000 0.267 147 T C 2.003 176.746 174.700 0.073 0.000 1.046 147 T CA 1.184 63.319 62.100 0.059 0.000 1.139 147 T CB -0.191 68.742 68.868 0.108 0.000 0.871 147 T HN 0.033 nan 8.240 nan 0.000 0.454 148 V N 1.679 121.616 119.914 0.037 0.000 2.392 148 V HA -0.134 3.998 4.120 0.020 0.000 0.249 148 V C 2.885 178.909 176.094 -0.116 0.000 1.059 148 V CA 1.944 64.240 62.300 -0.006 0.000 1.051 148 V CB -1.443 30.387 31.823 0.012 0.000 0.658 148 V HN 0.600 nan 8.190 nan 0.000 0.455 149 G N -0.291 108.443 108.800 -0.110 0.000 2.440 149 G HA2 -0.251 3.721 3.960 0.020 0.000 0.218 149 G HA3 -0.251 3.721 3.960 0.020 0.000 0.218 149 G C 1.749 176.589 174.900 -0.099 0.000 1.154 149 G CA 0.766 45.779 45.100 -0.145 0.000 0.767 149 G HN 0.421 nan 8.290 nan 0.000 0.552 150 R N -0.331 120.147 120.500 -0.036 0.000 2.083 150 R HA 0.037 4.389 4.340 0.020 0.000 0.237 150 R C 2.649 179.041 176.300 0.155 0.000 1.137 150 R CA 1.136 57.245 56.100 0.016 0.000 0.951 150 R CB -0.516 29.750 30.300 -0.055 0.000 0.851 150 R HN 0.333 nan 8.270 nan 0.000 0.434 151 L N 0.034 121.360 121.223 0.172 0.000 2.217 151 L HA -0.062 4.290 4.340 0.020 0.000 0.211 151 L C 2.484 179.389 176.870 0.059 0.000 1.107 151 L CA 0.714 55.656 54.840 0.169 0.000 0.783 151 L CB -0.386 41.755 42.059 0.136 0.000 0.919 151 L HN 0.237 nan 8.230 nan 0.000 0.442 152 A N 0.718 123.482 122.820 -0.093 0.000 2.125 152 A HA -0.177 4.155 4.320 0.020 0.000 0.219 152 A C 2.079 179.631 177.584 -0.054 0.000 1.156 152 A CA 1.312 53.221 52.037 -0.214 0.000 0.671 152 A CB -0.374 18.189 19.000 -0.730 0.000 0.794 152 A HN 0.526 nan 8.150 nan 0.000 0.459 153 K N -0.518 119.878 120.400 -0.005 0.000 2.444 153 K HA 0.238 4.570 4.320 0.020 0.000 0.193 153 K C -0.149 176.482 176.600 0.052 0.000 1.024 153 K CA -0.034 56.268 56.287 0.024 0.000 1.077 153 K CB -0.179 32.333 32.500 0.018 0.000 0.833 153 K HN 0.165 nan 8.250 nan 0.000 0.517 154 V N 2.693 122.647 119.914 0.067 0.000 2.572 154 V HA 0.021 4.153 4.120 0.020 0.000 0.291 154 V C 1.938 178.059 176.094 0.046 0.000 1.039 154 V CA 0.738 63.069 62.300 0.052 0.000 1.055 154 V CB 0.868 32.714 31.823 0.039 0.000 0.969 154 V HN 0.461 nan 8.190 nan 0.000 0.482 155 K N 4.565 124.984 120.400 0.031 0.000 2.020 155 K HA -0.209 4.123 4.320 0.020 0.000 0.212 155 K C 1.255 177.869 176.600 0.022 0.000 1.050 155 K CA 2.168 58.470 56.287 0.026 0.000 0.929 155 K CB -0.820 31.690 32.500 0.016 0.000 0.714 155 K HN 0.936 nan 8.250 nan 0.000 0.443 156 N N 0.075 118.783 118.700 0.014 0.000 2.268 156 N HA 0.114 4.866 4.740 0.020 0.000 0.204 156 N C -0.215 175.286 175.510 -0.016 0.000 1.124 156 N CA -0.120 52.927 53.050 -0.004 0.000 0.838 156 N CB -0.079 38.407 38.487 -0.001 0.000 0.994 156 N HN 0.510 nan 8.380 nan 0.000 0.489 157 I N 1.627 122.211 120.570 0.023 0.000 2.312 157 I HA 0.149 4.331 4.170 0.020 0.000 0.291 157 I C 0.868 177.038 176.117 0.088 0.000 1.031 157 I CA -0.578 60.745 61.300 0.038 0.000 1.293 157 I CB 0.830 38.880 38.000 0.084 0.000 1.403 157 I HN 0.025 nan 8.210 nan 0.000 0.484 158 I N 2.460 122.947 120.570 -0.138 0.000 4.403 158 I HA 0.611 4.793 4.170 0.020 0.000 0.331 158 I C 0.633 176.175 176.117 -0.958 0.000 1.327 158 I CA -0.114 60.989 61.300 -0.328 0.000 1.175 158 I CB 0.582 38.350 38.000 -0.386 0.000 1.165 158 I HN 0.448 nan 8.210 nan 0.000 0.413 159 G N 0.864 109.008 108.800 -1.094 0.000 2.559 159 G HA2 0.645 4.617 3.960 0.020 0.000 0.291 159 G HA3 0.645 4.617 3.960 0.020 0.000 0.291 159 G C -2.159 172.380 174.900 -0.601 0.000 1.424 159 G CA -0.609 43.703 45.100 -1.314 0.000 0.786 159 G HN 0.165 nan 8.290 nan 0.000 0.485 160 I N -0.457 119.949 120.570 -0.273 0.000 2.545 160 I HA 0.820 5.002 4.170 0.020 0.000 0.292 160 I C 0.255 176.406 176.117 0.057 0.000 1.040 160 I CA -1.000 60.316 61.300 0.027 0.000 1.068 160 I CB 1.640 39.774 38.000 0.223 0.000 1.251 160 I HN 0.862 nan 8.210 nan 0.000 0.424 161 R N 5.314 125.864 120.500 0.083 0.000 2.255 161 R HA 0.555 4.907 4.340 0.020 0.000 0.326 161 R C -0.746 175.666 176.300 0.186 0.000 0.986 161 R CA -0.604 55.551 56.100 0.091 0.000 0.847 161 R CB 0.994 31.316 30.300 0.036 0.000 1.111 161 R HN 0.679 nan 8.270 nan 0.000 0.452 162 E N 2.096 122.352 120.200 0.093 0.000 2.114 162 E HA 0.459 4.821 4.350 0.020 0.000 0.266 162 E C -0.233 176.394 176.600 0.045 0.000 0.896 162 E CA -0.221 56.254 56.400 0.124 0.000 0.750 162 E CB 1.782 31.641 29.700 0.264 0.000 1.121 162 E HN 0.710 nan 8.360 nan 0.000 0.413 163 A N 2.686 125.550 122.820 0.074 0.000 2.348 163 A HA -0.008 4.324 4.320 0.020 0.000 0.224 163 A C 1.706 179.289 177.584 -0.001 0.000 1.227 163 A CA 0.581 52.641 52.037 0.039 0.000 0.885 163 A CB -0.155 18.907 19.000 0.105 0.000 0.933 163 A HN 0.566 nan 8.150 nan 0.000 0.506 164 T N -3.486 111.080 114.554 0.020 0.000 2.915 164 T HA 0.186 4.548 4.350 0.020 0.000 0.269 164 T C 1.667 176.372 174.700 0.008 0.000 1.071 164 T CA 1.359 63.465 62.100 0.010 0.000 1.132 164 T CB -0.558 68.328 68.868 0.029 0.000 0.878 164 T HN 1.615 nan 8.240 nan 0.000 0.479 165 G N 1.668 110.486 108.800 0.030 0.000 2.153 165 G HA2 -0.287 3.685 3.960 0.020 0.000 0.252 165 G HA3 -0.287 3.685 3.960 0.020 0.000 0.252 165 G C 0.035 174.967 174.900 0.052 0.000 0.994 165 G CA 0.156 45.277 45.100 0.035 0.000 0.698 165 G HN 0.799 nan 8.290 nan 0.000 0.521 166 N N 0.605 119.345 118.700 0.065 0.000 2.602 166 N HA 0.401 5.153 4.740 0.020 0.000 0.238 166 N C 1.684 177.231 175.510 0.061 0.000 1.084 166 N CA -0.473 52.606 53.050 0.049 0.000 0.952 166 N CB 0.152 38.661 38.487 0.036 0.000 1.244 166 N HN 0.254 nan 8.380 nan 0.000 0.512 167 L N 1.408 122.658 121.223 0.045 0.000 2.265 167 L HA -0.124 4.228 4.340 0.020 0.000 0.215 167 L C 1.804 178.642 176.870 -0.053 0.000 1.117 167 L CA 0.854 55.702 54.840 0.012 0.000 0.782 167 L CB -0.370 41.689 42.059 0.000 0.000 0.914 167 L HN 0.421 nan 8.230 nan 0.000 0.441 168 T N -0.735 113.801 114.554 -0.030 0.000 2.849 168 T HA -0.144 4.218 4.350 0.020 0.000 0.270 168 T C 1.994 176.666 174.700 -0.047 0.000 1.066 168 T CA 0.951 63.027 62.100 -0.041 0.000 1.130 168 T CB -0.138 68.717 68.868 -0.022 0.000 0.864 168 T HN 0.272 nan 8.240 nan 0.000 0.481 169 R N 0.700 121.186 120.500 -0.023 0.000 2.148 169 R HA 0.032 4.384 4.340 0.020 0.000 0.223 169 R C 2.416 178.683 176.300 -0.055 0.000 1.088 169 R CA 0.559 56.656 56.100 -0.005 0.000 0.985 169 R CB -1.041 29.296 30.300 0.062 0.000 0.880 169 R HN 0.351 nan 8.270 nan 0.000 0.451 170 V N 2.234 122.038 119.914 -0.183 0.000 2.252 170 V HA -0.275 3.857 4.120 0.020 0.000 0.249 170 V C 1.941 177.930 176.094 -0.175 0.000 1.056 170 V CA 1.938 64.043 62.300 -0.326 0.000 1.022 170 V CB -0.472 30.988 31.823 -0.606 0.000 0.641 170 V HN 0.363 nan 8.190 nan 0.000 0.445 171 N N -0.699 117.914 118.700 -0.144 0.000 2.416 171 N HA -0.070 4.682 4.740 0.020 0.000 0.177 171 N C 1.921 177.396 175.510 -0.058 0.000 1.036 171 N CA 0.630 53.623 53.050 -0.095 0.000 0.901 171 N CB 0.020 38.450 38.487 -0.094 0.000 0.976 171 N HN 0.623 nan 8.380 nan 0.000 0.444 172 Q N 0.650 120.421 119.800 -0.049 0.000 2.084 172 Q HA -0.021 4.331 4.340 0.020 0.000 0.202 172 Q C 1.976 177.961 176.000 -0.026 0.000 0.978 172 Q CA 1.006 56.790 55.803 -0.032 0.000 0.844 172 Q CB 0.075 28.800 28.738 -0.022 0.000 0.898 172 Q HN 0.367 nan 8.270 nan 0.000 0.426 173 I N 0.522 121.083 120.570 -0.015 0.000 2.233 173 I HA -0.235 3.947 4.170 0.020 0.000 0.243 173 I C 2.346 178.458 176.117 -0.007 0.000 1.093 173 I CA 0.921 62.221 61.300 -0.001 0.000 1.380 173 I CB -0.180 37.858 38.000 0.062 0.000 1.067 173 I HN 0.095 nan 8.210 nan 0.000 0.413 174 K N 0.529 120.933 120.400 0.007 0.000 2.089 174 K HA -0.301 4.031 4.320 0.020 0.000 0.210 174 K C 2.009 178.605 176.600 -0.006 0.000 1.048 174 K CA 1.967 58.265 56.287 0.018 0.000 0.926 174 K CB -0.137 32.358 32.500 -0.009 0.000 0.714 174 K HN 0.104 nan 8.250 nan 0.000 0.448 175 E N 0.641 120.827 120.200 -0.023 0.000 2.333 175 E HA -0.120 4.242 4.350 0.020 0.000 0.198 175 E C 1.272 177.850 176.600 -0.036 0.000 1.007 175 E CA 1.020 57.404 56.400 -0.027 0.000 0.845 175 E CB 0.104 29.786 29.700 -0.030 0.000 0.766 175 E HN 0.314 nan 8.360 nan 0.000 0.507 176 L N -0.629 120.561 121.223 -0.054 0.000 2.731 176 L HA 0.255 4.607 4.340 0.020 0.000 0.240 176 L C 0.287 177.086 176.870 -0.117 0.000 1.120 176 L CA -0.265 54.529 54.840 -0.076 0.000 0.913 176 L CB 0.895 42.905 42.059 -0.082 0.000 1.213 176 L HN -0.021 nan 8.230 nan 0.000 0.515 177 V N -4.666 115.174 119.914 -0.123 0.000 3.113 177 V HA 0.551 4.683 4.120 0.020 0.000 0.316 177 V C 0.309 176.369 176.094 -0.056 0.000 1.125 177 V CA -0.859 61.327 62.300 -0.190 0.000 1.026 177 V CB 1.806 33.376 31.823 -0.421 0.000 1.080 177 V HN -0.013 nan 8.190 nan 0.000 0.444 178 S N -0.026 115.657 115.700 -0.028 0.000 2.566 178 S HA 0.027 4.509 4.470 0.020 0.000 0.280 178 S C 0.877 175.542 174.600 0.109 0.000 1.343 178 S CA 0.853 59.082 58.200 0.049 0.000 1.036 178 S CB 0.381 63.623 63.200 0.070 0.000 0.866 178 S HN 1.106 nan 8.310 nan 0.000 0.526 179 D N 0.819 121.271 120.400 0.087 0.000 2.310 179 D HA -0.085 4.567 4.640 0.020 0.000 0.212 179 D C 0.909 177.270 176.300 0.101 0.000 0.965 179 D CA 1.368 55.432 54.000 0.107 0.000 0.879 179 D CB 0.035 40.881 40.800 0.077 0.000 0.921 179 D HN 0.731 nan 8.370 nan 0.000 0.510 180 D N -1.286 119.161 120.400 0.079 0.000 2.339 180 D HA -0.034 4.618 4.640 0.020 0.000 0.217 180 D C 0.193 176.505 176.300 0.020 0.000 1.050 180 D CA -0.397 53.616 54.000 0.021 0.000 0.856 180 D CB -0.633 40.174 40.800 0.013 0.000 0.922 180 D HN 0.150 nan 8.370 nan 0.000 0.518 181 F N 1.608 121.534 119.950 -0.040 0.000 2.543 181 F HA 0.221 4.760 4.527 0.019 0.000 0.375 181 F C 0.026 175.817 175.800 -0.015 0.000 1.075 181 F CA -0.595 57.386 58.000 -0.032 0.000 1.225 181 F CB 0.732 39.736 39.000 0.007 0.000 1.099 181 F HN -0.273 nan 8.300 nan 0.000 0.561 182 V N 7.612 127.223 119.914 -0.505 0.000 2.465 182 V HA 0.284 4.416 4.120 0.020 0.000 0.279 182 V C -0.083 175.990 176.094 -0.036 0.000 1.045 182 V CA -0.743 61.403 62.300 -0.256 0.000 0.938 182 V CB 1.323 32.977 31.823 -0.283 0.000 0.986 182 V HN 0.516 nan 8.190 nan 0.000 0.467 183 L N 6.575 128.053 121.223 0.424 0.000 2.319 183 L HA 0.614 4.966 4.340 0.020 0.000 0.281 183 L C -0.756 176.379 176.870 0.443 0.000 1.005 183 L CA -0.273 54.806 54.840 0.399 0.000 0.828 183 L CB 1.270 43.550 42.059 0.369 0.000 1.227 183 L HN 0.398 nan 8.230 nan 0.000 0.415 184 L N 1.908 123.271 121.223 0.232 0.000 2.346 184 L HA 0.486 4.838 4.340 0.020 0.000 0.276 184 L C 0.392 176.931 176.870 -0.552 0.000 1.006 184 L CA -0.468 54.356 54.840 -0.028 0.000 0.817 184 L CB 2.124 44.161 42.059 -0.035 0.000 1.272 184 L HN 0.553 nan 8.230 nan 0.000 0.421 185 S N 0.919 115.994 115.700 -1.042 0.000 2.564 185 S HA 0.357 4.839 4.470 0.020 0.000 0.278 185 S C 0.826 175.156 174.600 -0.451 0.000 1.333 185 S CA -0.009 57.465 58.200 -1.210 0.000 1.048 185 S CB 1.039 63.653 63.200 -0.978 0.000 0.900 185 S HN 0.812 nan 8.310 nan 0.000 0.505 186 G N 2.354 110.990 108.800 -0.275 0.000 3.575 186 G HA2 0.245 4.217 3.960 0.020 0.000 0.273 186 G HA3 0.245 4.217 3.960 0.020 0.000 0.273 186 G C -0.524 174.346 174.900 -0.050 0.000 1.053 186 G CA -0.324 44.735 45.100 -0.069 0.000 0.803 186 G HN 0.702 nan 8.290 nan 0.000 0.528 187 D N -0.389 119.937 120.400 -0.124 0.000 2.358 187 D HA 0.218 4.870 4.640 0.020 0.000 0.253 187 D C 0.737 176.959 176.300 -0.130 0.000 1.288 187 D CA -0.536 53.396 54.000 -0.114 0.000 0.950 187 D CB 1.025 41.760 40.800 -0.107 0.000 1.197 187 D HN -0.154 nan 8.370 nan 0.000 0.550 188 D N 2.522 122.868 120.400 -0.091 0.000 2.133 188 D HA -0.246 4.406 4.640 0.020 0.000 0.192 188 D C 1.745 177.763 176.300 -0.470 0.000 1.001 188 D CA 1.517 55.379 54.000 -0.230 0.000 0.844 188 D CB 0.156 40.965 40.800 0.014 0.000 0.944 188 D HN 0.560 nan 8.370 nan 0.000 0.447 189 A N 0.557 123.256 122.820 -0.201 0.000 2.015 189 A HA -0.117 4.215 4.320 0.020 0.000 0.219 189 A C 2.168 179.712 177.584 -0.066 0.000 1.163 189 A CA 1.931 53.914 52.037 -0.089 0.000 0.646 189 A CB -0.150 18.872 19.000 0.036 0.000 0.806 189 A HN 0.317 nan 8.150 nan 0.000 0.448 190 S N -1.699 113.961 115.700 -0.067 0.000 2.539 190 S HA 0.509 4.991 4.470 0.020 0.000 0.221 190 S C 1.657 176.276 174.600 0.032 0.000 0.987 190 S CA 0.664 58.864 58.200 0.000 0.000 0.929 190 S CB 0.107 63.325 63.200 0.030 0.000 0.832 190 S HN 0.682 nan 8.310 nan 0.000 0.492 191 A N 2.044 124.835 122.820 -0.049 0.000 1.933 191 A HA 0.062 4.394 4.320 0.020 0.000 0.218 191 A C 2.083 179.723 177.584 0.094 0.000 1.175 191 A CA 1.508 53.531 52.037 -0.022 0.000 0.628 191 A CB -0.741 18.189 19.000 -0.117 0.000 0.814 191 A HN 0.527 nan 8.150 nan 0.000 0.444 192 L N 0.042 121.310 121.223 0.075 0.000 2.056 192 L HA -0.108 4.244 4.340 0.020 0.000 0.207 192 L C 1.607 178.553 176.870 0.126 0.000 1.078 192 L CA 2.250 57.171 54.840 0.135 0.000 0.749 192 L CB -0.773 41.372 42.059 0.144 0.000 0.901 192 L HN 0.320 nan 8.230 nan 0.000 0.433 193 D N -0.778 119.675 120.400 0.088 0.000 2.104 193 D HA -0.280 4.372 4.640 0.020 0.000 0.194 193 D C 2.092 178.427 176.300 0.060 0.000 0.994 193 D CA 1.642 55.666 54.000 0.041 0.000 0.830 193 D CB -0.383 40.439 40.800 0.036 0.000 0.959 193 D HN 0.409 nan 8.370 nan 0.000 0.452 194 F N 0.733 120.665 119.950 -0.030 0.000 2.126 194 F HA -0.203 4.336 4.527 0.020 0.000 0.299 194 F C 2.414 178.196 175.800 -0.029 0.000 1.096 194 F CA 1.347 59.330 58.000 -0.028 0.000 1.255 194 F CB -0.033 38.959 39.000 -0.013 0.000 0.997 194 F HN -0.120 nan 8.300 nan 0.000 0.479 195 M N -0.666 119.093 119.600 0.265 0.000 2.236 195 M HA -0.174 4.318 4.480 0.020 0.000 0.266 195 M C 2.240 178.596 176.300 0.093 0.000 1.070 195 M CA 1.374 56.795 55.300 0.201 0.000 1.137 195 M CB -0.536 32.221 32.600 0.261 0.000 1.378 195 M HN 0.200 nan 8.290 nan 0.000 0.426 196 Q N 1.058 120.839 119.800 -0.031 0.000 2.234 196 Q HA -0.126 4.226 4.340 0.020 0.000 0.206 196 Q C 1.671 177.471 176.000 -0.334 0.000 0.980 196 Q CA 1.167 56.689 55.803 -0.467 0.000 0.869 196 Q CB -0.030 28.296 28.738 -0.688 0.000 0.912 196 Q HN 0.518 nan 8.270 nan 0.000 0.436 197 L N -1.447 119.641 121.223 -0.226 0.000 2.554 197 L HA 0.126 4.478 4.340 0.020 0.000 0.226 197 L C 1.140 177.876 176.870 -0.223 0.000 1.137 197 L CA 0.635 55.337 54.840 -0.229 0.000 0.863 197 L CB 0.316 42.224 42.059 -0.251 0.000 0.985 197 L HN 0.543 nan 8.230 nan 0.000 0.451 198 G N -1.112 107.567 108.800 -0.201 0.000 2.227 198 G HA2 -0.172 3.800 3.960 0.020 0.000 0.168 198 G HA3 -0.172 3.800 3.960 0.020 0.000 0.168 198 G C 0.566 175.253 174.900 -0.355 0.000 1.006 198 G CA -0.428 44.543 45.100 -0.215 0.000 0.684 198 G HN 0.431 nan 8.290 nan 0.000 0.489 199 G N -0.801 107.817 108.800 -0.303 0.000 2.554 199 G HA2 0.438 4.410 3.960 0.020 0.000 0.238 199 G HA3 0.438 4.410 3.960 0.020 0.000 0.238 199 G C 0.357 175.208 174.900 -0.081 0.000 1.259 199 G CA 0.320 45.350 45.100 -0.117 0.000 0.843 199 G HN 0.479 nan 8.290 nan 0.000 0.582 200 H N -0.192 119.019 119.070 0.235 0.000 2.648 200 H HA 0.396 4.963 4.556 0.019 0.000 0.265 200 H C 1.325 176.729 175.328 0.127 0.000 0.961 200 H CA 0.634 56.771 56.048 0.148 0.000 1.185 200 H CB 0.964 30.791 29.762 0.108 0.000 1.449 200 H HN 0.850 nan 8.280 nan 0.000 0.523 201 G N -0.452 108.484 108.800 0.226 0.000 2.336 201 G HA2 0.313 4.285 3.960 0.020 0.000 0.286 201 G HA3 0.313 4.285 3.960 0.020 0.000 0.286 201 G C -1.958 172.958 174.900 0.028 0.000 1.269 201 G CA -0.091 45.081 45.100 0.119 0.000 0.873 201 G HN 0.113 nan 8.290 nan 0.000 0.494 202 V N 0.055 119.959 119.914 -0.017 0.000 2.808 202 V HA 0.693 4.825 4.120 0.020 0.000 0.308 202 V C -1.010 175.042 176.094 -0.070 0.000 1.099 202 V CA -0.926 61.323 62.300 -0.085 0.000 0.920 202 V CB 1.685 33.469 31.823 -0.066 0.000 1.014 202 V HN 0.732 nan 8.190 nan 0.000 0.425 203 I N 5.741 126.251 120.570 -0.100 0.000 2.291 203 I HA 0.393 4.575 4.170 0.020 0.000 0.290 203 I C 0.283 176.364 176.117 -0.059 0.000 1.050 203 I CA 0.163 61.407 61.300 -0.093 0.000 1.245 203 I CB 1.398 39.313 38.000 -0.142 0.000 1.405 203 I HN 0.634 nan 8.210 nan 0.000 0.478 204 S N 4.624 120.309 115.700 -0.026 0.000 2.509 204 S HA 0.410 4.892 4.470 0.020 0.000 0.297 204 S C 0.764 175.401 174.600 0.062 0.000 1.118 204 S CA -0.674 57.544 58.200 0.031 0.000 1.074 204 S CB 1.900 65.131 63.200 0.052 0.000 1.038 204 S HN 0.363 nan 8.310 nan 0.000 0.498 205 V N 4.398 124.385 119.914 0.122 0.000 2.446 205 V HA -0.041 4.091 4.120 0.020 0.000 0.244 205 V C 2.496 178.650 176.094 0.100 0.000 1.039 205 V CA 1.962 64.324 62.300 0.103 0.000 1.045 205 V CB -1.038 30.857 31.823 0.120 0.000 0.681 205 V HN 0.957 nan 8.190 nan 0.000 0.459 206 T N 1.049 115.704 114.554 0.168 0.000 2.803 206 T HA -0.196 4.166 4.350 0.020 0.000 0.269 206 T C 1.950 176.747 174.700 0.161 0.000 1.052 206 T CA 1.582 63.791 62.100 0.181 0.000 1.136 206 T CB -0.407 68.663 68.868 0.336 0.000 0.864 206 T HN 0.544 nan 8.240 nan 0.000 0.467 207 A N 1.882 124.799 122.820 0.162 0.000 2.178 207 A HA -0.103 4.229 4.320 0.020 0.000 0.218 207 A C 2.195 179.963 177.584 0.306 0.000 1.157 207 A CA 0.934 53.085 52.037 0.189 0.000 0.689 207 A CB -0.507 18.572 19.000 0.132 0.000 0.787 207 A HN 0.425 nan 8.150 nan 0.000 0.465 208 N N -0.059 118.787 118.700 0.243 0.000 2.223 208 N HA -0.127 4.625 4.740 0.020 0.000 0.185 208 N C 1.441 177.077 175.510 0.211 0.000 1.016 208 N CA 2.085 55.299 53.050 0.273 0.000 0.863 208 N CB 0.075 38.641 38.487 0.133 0.000 0.983 208 N HN 0.598 nan 8.380 nan 0.000 0.429 209 V N -4.387 115.615 119.914 0.146 0.000 3.432 209 V HA 0.635 4.767 4.120 0.020 0.000 0.298 209 V C 0.518 176.685 176.094 0.121 0.000 1.464 209 V CA 0.097 62.430 62.300 0.055 0.000 1.046 209 V CB 0.540 32.361 31.823 -0.003 0.000 0.887 209 V HN 0.067 nan 8.190 nan 0.000 0.441 210 A N 0.023 122.954 122.820 0.184 0.000 3.106 210 A HA 0.866 5.198 4.320 0.020 0.000 0.227 210 A C 1.342 179.011 177.584 0.142 0.000 0.920 210 A CA 0.519 52.644 52.037 0.146 0.000 1.088 210 A CB 0.308 19.362 19.000 0.090 0.000 1.233 210 A HN 0.780 nan 8.150 nan 0.000 0.503 211 A N 0.063 122.980 122.820 0.161 0.000 1.933 211 A HA -0.085 4.247 4.320 0.020 0.000 0.218 211 A C 2.245 179.808 177.584 -0.034 0.000 1.175 211 A CA 1.958 54.009 52.037 0.023 0.000 0.628 211 A CB -0.453 18.393 19.000 -0.258 0.000 0.814 211 A HN 0.625 nan 8.150 nan 0.000 0.444 212 R N 0.079 120.546 120.500 -0.055 0.000 2.080 212 R HA -0.140 4.212 4.340 0.020 0.000 0.236 212 R C 1.883 178.186 176.300 0.005 0.000 1.137 212 R CA 2.132 58.209 56.100 -0.038 0.000 0.943 212 R CB -1.455 28.830 30.300 -0.024 0.000 0.846 212 R HN 0.764 nan 8.270 nan 0.000 0.431 213 D N -0.311 120.108 120.400 0.032 0.000 2.117 213 D HA -0.114 4.538 4.640 0.020 0.000 0.197 213 D C 2.095 178.432 176.300 0.062 0.000 0.987 213 D CA 1.587 55.614 54.000 0.045 0.000 0.829 213 D CB -0.186 40.645 40.800 0.051 0.000 0.961 213 D HN 0.269 nan 8.370 nan 0.000 0.460 214 M N 0.891 120.537 119.600 0.078 0.000 2.086 214 M HA -0.101 4.391 4.480 0.020 0.000 0.261 214 M C 2.436 178.772 176.300 0.061 0.000 1.067 214 M CA 0.784 56.140 55.300 0.094 0.000 1.116 214 M CB -1.119 31.547 32.600 0.111 0.000 1.348 214 M HN -0.062 nan 8.290 nan 0.000 0.407 215 A N -0.417 122.424 122.820 0.035 0.000 1.883 215 A HA -0.248 4.084 4.320 0.020 0.000 0.217 215 A C 2.115 179.709 177.584 0.017 0.000 1.186 215 A CA 2.123 54.168 52.037 0.014 0.000 0.624 215 A CB -0.777 18.217 19.000 -0.011 0.000 0.822 215 A HN 0.503 nan 8.150 nan 0.000 0.444 216 Q N -0.629 119.182 119.800 0.019 0.000 2.050 216 Q HA -0.142 4.210 4.340 0.020 0.000 0.202 216 Q C 2.076 178.095 176.000 0.031 0.000 0.980 216 Q CA 2.176 57.990 55.803 0.019 0.000 0.840 216 Q CB -0.389 28.358 28.738 0.015 0.000 0.898 216 Q HN 0.672 nan 8.270 nan 0.000 0.424 217 M N -0.988 118.642 119.600 0.050 0.000 2.117 217 M HA -0.200 4.292 4.480 0.020 0.000 0.262 217 M C 1.798 178.135 176.300 0.061 0.000 1.065 217 M CA 1.753 57.093 55.300 0.067 0.000 1.114 217 M CB -0.186 32.475 32.600 0.100 0.000 1.361 217 M HN 0.418 nan 8.290 nan 0.000 0.408 218 C N -0.136 119.198 119.300 0.057 0.000 2.435 218 C HA -0.100 4.372 4.460 0.020 0.000 0.279 218 C C 2.896 177.903 174.990 0.028 0.000 1.321 218 C CA 1.167 60.217 59.018 0.054 0.000 1.752 218 C CB -1.089 26.682 27.740 0.051 0.000 1.959 218 C HN 0.622 nan 8.230 nan 0.000 0.500 219 K N 0.722 121.132 120.400 0.017 0.000 2.001 219 K HA -0.008 4.324 4.320 0.020 0.000 0.208 219 K C 1.812 178.403 176.600 -0.014 0.000 1.048 219 K CA 1.233 57.522 56.287 0.004 0.000 0.932 219 K CB -0.784 31.721 32.500 0.008 0.000 0.715 219 K HN 0.667 nan 8.250 nan 0.000 0.437 220 L N 0.267 121.488 121.223 -0.004 0.000 2.042 220 L HA -0.146 4.206 4.340 0.020 0.000 0.210 220 L C 2.826 179.577 176.870 -0.198 0.000 1.076 220 L CA 1.700 56.530 54.840 -0.017 0.000 0.749 220 L CB -0.701 41.369 42.059 0.017 0.000 0.893 220 L HN 0.435 nan 8.230 nan 0.000 0.432 221 A N 0.086 122.802 122.820 -0.172 0.000 1.865 221 A HA -0.230 4.102 4.320 0.020 0.000 0.217 221 A C 2.532 179.941 177.584 -0.291 0.000 1.191 221 A CA 1.971 53.841 52.037 -0.279 0.000 0.623 221 A CB -0.905 18.145 19.000 0.083 0.000 0.826 221 A HN 0.411 nan 8.150 nan 0.000 0.444 222 A N -0.491 122.267 122.820 -0.103 0.000 1.978 222 A HA -0.161 4.171 4.320 0.020 0.000 0.220 222 A C 1.805 179.311 177.584 -0.131 0.000 1.170 222 A CA 1.715 53.720 52.037 -0.053 0.000 0.636 222 A CB -0.464 18.538 19.000 0.002 0.000 0.810 222 A HN 0.660 nan 8.150 nan 0.000 0.448 223 E N -1.751 118.316 120.200 -0.221 0.000 2.489 223 E HA 0.267 4.629 4.350 0.020 0.000 0.193 223 E C 1.135 177.395 176.600 -0.566 0.000 1.057 223 E CA 0.306 56.517 56.400 -0.315 0.000 0.866 223 E CB -0.051 29.507 29.700 -0.237 0.000 0.916 223 E HN 0.727 nan 8.360 nan 0.000 0.500 224 G N 1.704 110.097 108.800 -0.679 0.000 2.143 224 G HA2 -0.248 3.724 3.960 0.020 0.000 0.249 224 G HA3 -0.248 3.724 3.960 0.020 0.000 0.249 224 G C -0.086 174.334 174.900 -0.801 0.000 0.981 224 G CA -0.097 44.510 45.100 -0.821 0.000 0.665 224 G HN 0.370 nan 8.290 nan 0.000 0.528 225 H N 0.145 118.903 119.070 -0.520 0.000 2.855 225 H HA 0.403 4.968 4.556 0.014 0.000 0.238 225 H C 1.213 176.374 175.328 -0.278 0.000 1.847 225 H CA -0.631 55.253 56.048 -0.273 0.000 1.368 225 H CB -0.623 29.047 29.762 -0.153 0.000 1.758 225 H HN 0.386 nan 8.280 nan 0.000 0.546 226 F N 0.781 120.791 119.950 0.100 0.000 2.234 226 F HA -0.067 4.468 4.527 0.012 0.000 0.296 226 F C 2.560 178.404 175.800 0.073 0.000 1.089 226 F CA 0.742 58.785 58.000 0.072 0.000 1.343 226 F CB -0.067 38.960 39.000 0.044 0.000 1.040 226 F HN 0.470 nan 8.300 nan 0.000 0.498 227 A N 0.363 123.321 122.820 0.230 0.000 1.908 227 A HA -0.232 4.100 4.320 0.020 0.000 0.218 227 A C 1.971 179.621 177.584 0.110 0.000 1.181 227 A CA 2.113 54.238 52.037 0.148 0.000 0.627 227 A CB -0.680 18.388 19.000 0.113 0.000 0.818 227 A HN 0.358 nan 8.150 nan 0.000 0.445 228 E N -0.178 120.076 120.200 0.091 0.000 2.072 228 E HA 0.106 4.468 4.350 0.020 0.000 0.190 228 E C 2.241 178.882 176.600 0.068 0.000 0.982 228 E CA 1.060 57.493 56.400 0.055 0.000 0.803 228 E CB -0.419 29.288 29.700 0.011 0.000 0.755 228 E HN 0.565 nan 8.360 nan 0.000 0.453 229 A N 1.044 123.916 122.820 0.087 0.000 1.940 229 A HA -0.216 4.116 4.320 0.020 0.000 0.219 229 A C 2.066 179.724 177.584 0.124 0.000 1.176 229 A CA 1.558 53.656 52.037 0.100 0.000 0.631 229 A CB -0.396 18.672 19.000 0.113 0.000 0.814 229 A HN 0.063 nan 8.150 nan 0.000 0.446 230 R N -0.774 119.810 120.500 0.139 0.000 2.120 230 R HA -0.075 4.277 4.340 0.020 0.000 0.234 230 R C 2.021 178.384 176.300 0.105 0.000 1.123 230 R CA 1.305 57.483 56.100 0.129 0.000 0.975 230 R CB -0.451 29.926 30.300 0.127 0.000 0.866 230 R HN 0.406 nan 8.270 nan 0.000 0.446 231 V N 1.292 121.257 119.914 0.085 0.000 2.287 231 V HA -0.293 3.839 4.120 0.020 0.000 0.248 231 V C 2.198 178.335 176.094 0.072 0.000 1.053 231 V CA 1.896 64.237 62.300 0.068 0.000 1.027 231 V CB -0.353 31.498 31.823 0.046 0.000 0.646 231 V HN 0.302 nan 8.190 nan 0.000 0.447 232 I N 0.178 120.793 120.570 0.075 0.000 2.179 232 I HA -0.243 3.939 4.170 0.020 0.000 0.242 232 I C 2.425 178.604 176.117 0.104 0.000 1.088 232 I CA 1.925 63.271 61.300 0.077 0.000 1.357 232 I CB -0.568 37.477 38.000 0.076 0.000 1.051 232 I HN 0.360 nan 8.210 nan 0.000 0.409 233 N N 0.517 119.300 118.700 0.138 0.000 2.094 233 N HA -0.229 4.523 4.740 0.020 0.000 0.191 233 N C 1.889 177.492 175.510 0.154 0.000 1.023 233 N CA 1.422 54.587 53.050 0.191 0.000 0.857 233 N CB -0.006 38.603 38.487 0.203 0.000 1.013 233 N HN 0.210 nan 8.380 nan 0.000 0.426 234 Q N 0.080 119.958 119.800 0.131 0.000 2.167 234 Q HA -0.073 4.279 4.340 0.020 0.000 0.202 234 Q C 2.069 178.181 176.000 0.186 0.000 0.970 234 Q CA 0.896 56.779 55.803 0.134 0.000 0.855 234 Q CB -0.317 28.493 28.738 0.121 0.000 0.911 234 Q HN 0.447 nan 8.270 nan 0.000 0.438 235 R N 0.206 120.799 120.500 0.154 0.000 2.081 235 R HA -0.033 4.319 4.340 0.020 0.000 0.235 235 R C 2.071 178.471 176.300 0.167 0.000 1.131 235 R CA 0.920 57.122 56.100 0.171 0.000 0.960 235 R CB -0.059 30.277 30.300 0.059 0.000 0.856 235 R HN 0.200 nan 8.270 nan 0.000 0.436 236 L N 0.043 121.275 121.223 0.015 0.000 2.492 236 L HA -0.002 4.350 4.340 0.020 0.000 0.223 236 L C 2.206 178.840 176.870 -0.394 0.000 1.132 236 L CA -0.135 54.578 54.840 -0.211 0.000 0.850 236 L CB -0.189 41.663 42.059 -0.345 0.000 0.966 236 L HN 0.251 nan 8.230 nan 0.000 0.454 237 M N 1.332 120.849 119.600 -0.139 0.000 2.082 237 M HA -0.114 4.378 4.480 0.020 0.000 0.258 237 M C -0.674 175.591 176.300 -0.058 0.000 1.069 237 M CA 2.164 57.453 55.300 -0.018 0.000 1.102 237 M CB -1.246 31.393 32.600 0.065 0.000 1.336 237 M HN -0.078 nan 8.290 nan 0.000 0.404 238 P HA -0.135 nan 4.420 nan 0.000 0.218 238 P C 1.724 178.994 177.300 -0.050 0.000 1.148 238 P CA 1.284 64.305 63.100 -0.130 0.000 0.822 238 P CB -0.187 31.354 31.700 -0.266 0.000 0.784 239 L N -1.733 119.441 121.223 -0.081 0.000 2.044 239 L HA -0.176 4.176 4.340 0.020 0.000 0.205 239 L C 2.555 179.463 176.870 0.063 0.000 1.075 239 L CA 1.323 56.140 54.840 -0.039 0.000 0.747 239 L CB -1.128 40.888 42.059 -0.072 0.000 0.903 239 L HN 0.113 nan 8.230 nan 0.000 0.435 240 H N 0.141 119.280 119.070 0.115 0.000 2.460 240 H HA -0.140 4.428 4.556 0.019 0.000 0.297 240 H C 1.910 177.391 175.328 0.255 0.000 1.103 240 H CA 1.256 57.412 56.048 0.180 0.000 1.292 240 H CB -0.294 29.546 29.762 0.129 0.000 1.376 240 H HN 0.425 nan 8.280 nan 0.000 0.531 241 N N 0.221 119.087 118.700 0.277 0.000 2.333 241 N HA -0.056 4.696 4.740 0.020 0.000 0.183 241 N C 1.723 177.375 175.510 0.237 0.000 1.030 241 N CA 0.396 53.589 53.050 0.238 0.000 0.867 241 N CB 0.153 38.712 38.487 0.121 0.000 1.027 241 N HN 0.140 nan 8.380 nan 0.000 0.435 242 K N 1.448 121.922 120.400 0.123 0.000 2.439 242 K HA 0.135 4.467 4.320 0.020 0.000 0.197 242 K C 1.735 178.347 176.600 0.020 0.000 1.041 242 K CA 0.114 56.440 56.287 0.064 0.000 0.970 242 K CB -0.309 32.202 32.500 0.018 0.000 0.773 242 K HN 0.249 nan 8.250 nan 0.000 0.479 243 L N -0.194 121.014 121.223 -0.024 0.000 2.622 243 L HA -0.004 4.348 4.340 0.020 0.000 0.233 243 L C 0.630 177.182 176.870 -0.531 0.000 1.156 243 L CA 0.591 55.273 54.840 -0.263 0.000 0.866 243 L CB -0.215 41.636 42.059 -0.347 0.000 0.980 243 L HN 0.011 nan 8.230 nan 0.000 0.448 244 F N -2.869 117.106 119.950 0.042 0.000 2.698 244 F HA 0.122 4.661 4.527 0.019 0.000 0.304 244 F C 1.540 177.350 175.800 0.018 0.000 1.108 244 F CA -0.082 57.938 58.000 0.033 0.000 1.263 244 F CB 0.075 39.098 39.000 0.037 0.000 1.013 244 F HN -0.268 nan 8.300 nan 0.000 0.532 245 V N -0.089 119.885 119.914 0.100 0.000 2.626 245 V HA -0.097 4.035 4.120 0.020 0.000 0.252 245 V C 0.817 176.931 176.094 0.033 0.000 1.067 245 V CA 1.820 64.152 62.300 0.054 0.000 1.081 245 V CB -0.104 31.723 31.823 0.006 0.000 0.686 245 V HN 0.283 nan 8.190 nan 0.000 0.468 246 E N -0.666 119.546 120.200 0.021 0.000 2.359 246 E HA 0.401 4.763 4.350 0.020 0.000 0.266 246 E C -2.738 173.889 176.600 0.044 0.000 0.920 246 E CA -2.498 53.913 56.400 0.019 0.000 0.788 246 E CB 1.718 31.409 29.700 -0.016 0.000 1.279 246 E HN 0.043 nan 8.360 nan 0.000 0.438 247 P HA -0.050 nan 4.420 nan 0.000 0.262 247 P C -0.725 176.607 177.300 0.054 0.000 1.199 247 P CA 0.142 63.288 63.100 0.077 0.000 0.763 247 P CB 0.167 31.901 31.700 0.057 0.000 0.790 248 N N 5.256 124.008 118.700 0.086 0.000 2.412 248 N HA -0.017 4.735 4.740 0.020 0.000 0.258 248 N C -1.673 173.861 175.510 0.039 0.000 1.236 248 N CA -0.915 52.142 53.050 0.011 0.000 0.882 248 N CB 0.067 38.615 38.487 0.102 0.000 1.066 248 N HN 0.280 nan 8.380 nan 0.000 0.465 249 P HA 0.208 nan 4.420 nan 0.000 0.274 249 P C 0.872 178.164 177.300 -0.013 0.000 1.673 249 P CA -0.038 63.047 63.100 -0.025 0.000 1.193 249 P CB 0.040 31.735 31.700 -0.009 0.000 1.571 250 I N 1.277 121.847 120.570 -0.001 0.000 2.087 250 I HA -0.202 3.980 4.170 0.020 0.000 0.240 250 I C -0.594 175.547 176.117 0.039 0.000 1.054 250 I CA 2.027 63.339 61.300 0.020 0.000 1.311 250 I CB -1.984 36.022 38.000 0.011 0.000 1.024 250 I HN 0.077 nan 8.210 nan 0.000 0.402 251 P HA -0.091 nan 4.420 nan 0.000 0.218 251 P C 1.980 179.326 177.300 0.077 0.000 1.152 251 P CA 0.895 64.013 63.100 0.029 0.000 0.826 251 P CB 0.067 31.734 31.700 -0.054 0.000 0.790 252 V N 0.194 120.098 119.914 -0.018 0.000 2.427 252 V HA -0.224 3.908 4.120 0.020 0.000 0.248 252 V C 2.101 178.206 176.094 0.019 0.000 1.051 252 V CA 1.902 64.194 62.300 -0.013 0.000 1.048 252 V CB -0.794 30.988 31.823 -0.069 0.000 0.666 252 V HN 0.027 nan 8.190 nan 0.000 0.456 253 K N -1.320 119.098 120.400 0.030 0.000 2.057 253 K HA -0.252 4.080 4.320 0.020 0.000 0.207 253 K C 1.859 178.484 176.600 0.042 0.000 1.049 253 K CA 2.130 58.431 56.287 0.024 0.000 0.931 253 K CB -0.388 32.131 32.500 0.031 0.000 0.714 253 K HN 0.710 nan 8.250 nan 0.000 0.440 254 W N 1.434 122.704 121.300 -0.050 0.000 2.358 254 W HA -0.219 4.452 4.660 0.019 0.000 0.303 254 W C 2.118 178.606 176.519 -0.051 0.000 1.208 254 W CA 2.094 59.412 57.345 -0.045 0.000 1.274 254 W CB -0.242 29.194 29.460 -0.041 0.000 1.138 254 W HN 0.081 nan 8.180 nan 0.000 0.515 255 A N -0.392 122.477 122.820 0.081 0.000 1.902 255 A HA -0.247 4.085 4.320 0.020 0.000 0.217 255 A C 1.986 179.412 177.584 -0.262 0.000 1.181 255 A CA 1.937 53.919 52.037 -0.091 0.000 0.623 255 A CB -1.530 17.509 19.000 0.065 0.000 0.818 255 A HN 0.412 nan 8.150 nan 0.000 0.443 256 C N -0.711 118.477 119.300 -0.187 0.000 2.413 256 C HA -0.110 4.362 4.460 0.020 0.000 0.276 256 C C 2.714 177.539 174.990 -0.276 0.000 1.248 256 C CA 1.463 60.354 59.018 -0.213 0.000 1.742 256 C CB -1.053 26.601 27.740 -0.143 0.000 2.017 256 C HN 0.750 nan 8.230 nan 0.000 0.481 257 K N 0.993 121.198 120.400 -0.325 0.000 2.026 257 K HA -0.221 4.111 4.320 0.020 0.000 0.208 257 K C 1.996 178.329 176.600 -0.446 0.000 1.048 257 K CA 1.971 58.046 56.287 -0.353 0.000 0.929 257 K CB -0.231 32.057 32.500 -0.353 0.000 0.713 257 K HN 0.404 nan 8.250 nan 0.000 0.439 258 E N 0.764 120.543 120.200 -0.702 0.000 2.110 258 E HA -0.133 4.229 4.350 0.020 0.000 0.193 258 E C 1.720 178.094 176.600 -0.376 0.000 0.988 258 E CA 1.195 57.189 56.400 -0.677 0.000 0.804 258 E CB -0.077 28.961 29.700 -1.103 0.000 0.745 258 E HN 0.377 nan 8.360 nan 0.000 0.458 259 L N -1.209 119.817 121.223 -0.329 0.000 2.478 259 L HA 0.165 4.517 4.340 0.020 0.000 0.223 259 L C 1.431 178.168 176.870 -0.222 0.000 1.140 259 L CA 0.522 55.218 54.840 -0.240 0.000 0.842 259 L CB -0.225 41.692 42.059 -0.236 0.000 0.953 259 L HN 0.478 nan 8.230 nan 0.000 0.452 260 G N -0.036 108.625 108.800 -0.230 0.000 2.132 260 G HA2 -0.277 3.695 3.960 0.020 0.000 0.234 260 G HA3 -0.277 3.695 3.960 0.020 0.000 0.234 260 G C 0.695 175.483 174.900 -0.187 0.000 0.989 260 G CA 0.234 45.223 45.100 -0.185 0.000 0.676 260 G HN 0.311 nan 8.290 nan 0.000 0.522 261 L N -0.396 120.689 121.223 -0.230 0.000 2.270 261 L HA 0.346 4.698 4.340 0.020 0.000 0.210 261 L C 1.485 178.255 176.870 -0.167 0.000 1.104 261 L CA 1.277 55.972 54.840 -0.242 0.000 0.804 261 L CB 0.207 42.054 42.059 -0.354 0.000 0.937 261 L HN 0.526 nan 8.230 nan 0.000 0.450 262 V N -5.422 114.401 119.914 -0.152 0.000 2.962 262 V HA 0.695 4.827 4.120 0.020 0.000 0.313 262 V C 0.689 176.720 176.094 -0.105 0.000 1.099 262 V CA -0.423 61.811 62.300 -0.109 0.000 0.971 262 V CB 1.538 33.305 31.823 -0.093 0.000 1.028 262 V HN -0.076 nan 8.190 nan 0.000 0.430 263 A N 2.289 125.064 122.820 -0.075 0.000 1.969 263 A HA 0.298 4.630 4.320 0.020 0.000 0.218 263 A C 1.164 178.710 177.584 -0.064 0.000 1.169 263 A CA 1.782 53.780 52.037 -0.065 0.000 0.635 263 A CB -0.383 18.590 19.000 -0.045 0.000 0.810 263 A HN 1.040 nan 8.150 nan 0.000 0.445 264 T N -0.458 114.062 114.554 -0.057 0.000 2.916 264 T HA 0.390 4.752 4.350 0.020 0.000 0.305 264 T C -0.791 173.886 174.700 -0.038 0.000 1.119 264 T CA -0.013 62.062 62.100 -0.040 0.000 1.008 264 T CB 1.673 70.528 68.868 -0.021 0.000 1.129 264 T HN 0.345 nan 8.240 nan 0.000 0.480 265 D N 0.361 120.751 120.400 -0.016 0.000 2.358 265 D HA 0.063 4.715 4.640 0.020 0.000 0.224 265 D C 0.312 176.633 176.300 0.034 0.000 1.123 265 D CA -0.234 53.775 54.000 0.014 0.000 0.833 265 D CB -0.296 40.543 40.800 0.065 0.000 0.946 265 D HN 0.321 nan 8.370 nan 0.000 0.505 266 T N 1.025 115.590 114.554 0.019 0.000 2.934 266 T HA 0.312 4.674 4.350 0.020 0.000 0.306 266 T C 0.261 174.971 174.700 0.017 0.000 1.042 266 T CA 0.113 62.225 62.100 0.020 0.000 1.145 266 T CB 0.611 69.486 68.868 0.012 0.000 0.982 266 T HN 0.066 nan 8.240 nan 0.000 0.544 267 L N 2.092 123.327 121.223 0.020 0.000 2.257 267 L HA 0.622 4.974 4.340 0.020 0.000 0.257 267 L C 0.372 177.250 176.870 0.013 0.000 1.033 267 L CA -1.155 53.694 54.840 0.016 0.000 0.835 267 L CB 1.247 43.318 42.059 0.019 0.000 1.398 267 L HN 0.392 nan 8.230 nan 0.000 0.429 268 R N 0.416 120.923 120.500 0.012 0.000 2.368 268 R HA 0.568 4.920 4.340 0.020 0.000 0.302 268 R C -0.928 175.378 176.300 0.010 0.000 1.002 268 R CA -0.791 55.315 56.100 0.011 0.000 0.929 268 R CB 0.880 31.186 30.300 0.011 0.000 1.073 268 R HN 0.426 nan 8.270 nan 0.000 0.464 269 L N 4.651 125.879 121.223 0.009 0.000 2.543 269 L HA 0.004 4.356 4.340 0.020 0.000 0.285 269 L C -0.936 175.938 176.870 0.007 0.000 1.236 269 L CA -0.735 54.110 54.840 0.008 0.000 0.871 269 L CB 0.388 42.451 42.059 0.007 0.000 1.121 269 L HN 0.523 nan 8.230 nan 0.000 0.501 270 P HA 0.048 nan 4.420 nan 0.000 0.257 270 P C -0.100 177.207 177.300 0.012 0.000 1.281 270 P CA 0.135 63.240 63.100 0.009 0.000 0.826 270 P CB 0.400 32.105 31.700 0.009 0.000 1.237 271 M N 1.105 120.712 119.600 0.013 0.000 2.228 271 M HA 0.187 4.679 4.480 0.020 0.000 0.351 271 M C 0.801 177.109 176.300 0.014 0.000 1.233 271 M CA 0.545 55.854 55.300 0.015 0.000 1.129 271 M CB 0.294 32.904 32.600 0.017 0.000 1.604 271 M HN -0.037 nan 8.290 nan 0.000 0.457 272 T N 0.903 115.464 114.554 0.013 0.000 2.924 272 T HA 0.741 5.103 4.350 0.020 0.000 0.291 272 T C -2.735 171.972 174.700 0.012 0.000 1.045 272 T CA -2.078 60.028 62.100 0.011 0.000 1.015 272 T CB 1.361 70.232 68.868 0.006 0.000 1.103 272 T HN 0.311 nan 8.240 nan 0.000 0.496 273 P HA 0.178 nan 4.420 nan 0.000 0.266 273 P C 0.222 177.519 177.300 -0.006 0.000 1.195 273 P CA -0.483 62.629 63.100 0.020 0.000 0.768 273 P CB 0.207 31.921 31.700 0.023 0.000 0.838 274 I N 2.101 122.663 120.570 -0.014 0.000 2.880 274 I HA -0.064 4.118 4.170 0.020 0.000 0.296 274 I C 0.906 176.949 176.117 -0.124 0.000 1.220 274 I CA 0.515 61.759 61.300 -0.094 0.000 1.435 274 I CB 0.505 38.388 38.000 -0.195 0.000 1.339 274 I HN 0.450 nan 8.210 nan 0.000 0.583 275 T N 2.028 116.504 114.554 -0.130 0.000 2.882 275 T HA 0.134 4.496 4.350 0.020 0.000 0.287 275 T C 0.889 175.486 174.700 -0.172 0.000 1.014 275 T CA -0.591 61.439 62.100 -0.116 0.000 1.049 275 T CB 1.121 69.940 68.868 -0.083 0.000 1.001 275 T HN 0.622 nan 8.240 nan 0.000 0.525 276 D N 0.865 121.188 120.400 -0.129 0.000 2.133 276 D HA -0.147 4.505 4.640 0.020 0.000 0.192 276 D C 2.203 178.409 176.300 -0.156 0.000 1.001 276 D CA 1.899 55.819 54.000 -0.133 0.000 0.844 276 D CB -0.586 40.168 40.800 -0.077 0.000 0.944 276 D HN 0.655 nan 8.370 nan 0.000 0.447 277 S N -0.505 115.121 115.700 -0.124 0.000 2.383 277 S HA -0.062 4.420 4.470 0.020 0.000 0.227 277 S C 2.109 176.618 174.600 -0.152 0.000 1.026 277 S CA 1.653 59.785 58.200 -0.113 0.000 0.981 277 S CB -0.471 62.683 63.200 -0.076 0.000 0.818 277 S HN 0.305 nan 8.310 nan 0.000 0.472 278 G N 1.593 110.283 108.800 -0.184 0.000 2.418 278 G HA2 -0.167 3.805 3.960 0.020 0.000 0.217 278 G HA3 -0.167 3.805 3.960 0.020 0.000 0.217 278 G C 1.634 176.303 174.900 -0.384 0.000 1.158 278 G CA 0.491 45.455 45.100 -0.226 0.000 0.771 278 G HN 0.514 nan 8.290 nan 0.000 0.545 279 R N 0.245 120.396 120.500 -0.582 0.000 2.094 279 R HA -0.105 4.247 4.340 0.020 0.000 0.239 279 R C 2.546 178.503 176.300 -0.572 0.000 1.137 279 R CA 1.566 57.059 56.100 -1.013 0.000 0.943 279 R CB -0.323 29.435 30.300 -0.903 0.000 0.850 279 R HN 0.294 nan 8.270 nan 0.000 0.433 280 E N 0.044 120.063 120.200 -0.301 0.000 2.077 280 E HA -0.133 4.229 4.350 0.020 0.000 0.193 280 E C 2.094 178.633 176.600 -0.102 0.000 0.989 280 E CA 1.496 57.810 56.400 -0.143 0.000 0.800 280 E CB -0.578 29.067 29.700 -0.091 0.000 0.746 280 E HN 0.330 nan 8.360 nan 0.000 0.452 281 T N 1.582 116.066 114.554 -0.118 0.000 2.665 281 T HA -0.129 4.233 4.350 0.020 0.000 0.268 281 T C 2.165 176.834 174.700 -0.052 0.000 1.035 281 T CA 1.662 63.718 62.100 -0.074 0.000 1.151 281 T CB -0.327 68.496 68.868 -0.074 0.000 0.862 281 T HN -0.016 nan 8.240 nan 0.000 0.438 282 V N 1.146 121.006 119.914 -0.091 0.000 2.358 282 V HA -0.131 4.001 4.120 0.020 0.000 0.246 282 V C 2.585 178.756 176.094 0.128 0.000 1.047 282 V CA 1.693 64.001 62.300 0.013 0.000 1.035 282 V CB -0.626 31.218 31.823 0.034 0.000 0.658 282 V HN 0.347 nan 8.190 nan 0.000 0.452 283 R N 0.354 120.937 120.500 0.137 0.000 2.094 283 R HA -0.242 4.110 4.340 0.020 0.000 0.239 283 R C 2.328 178.696 176.300 0.114 0.000 1.137 283 R CA 2.001 58.224 56.100 0.205 0.000 0.943 283 R CB -0.556 29.858 30.300 0.190 0.000 0.850 283 R HN 0.489 nan 8.270 nan 0.000 0.433 284 A N 0.482 123.341 122.820 0.065 0.000 1.908 284 A HA -0.156 4.176 4.320 0.020 0.000 0.218 284 A C 2.361 179.991 177.584 0.077 0.000 1.181 284 A CA 1.895 53.968 52.037 0.060 0.000 0.627 284 A CB -0.872 18.148 19.000 0.033 0.000 0.818 284 A HN 0.579 nan 8.150 nan 0.000 0.445 285 A N -0.490 122.364 122.820 0.056 0.000 1.933 285 A HA -0.004 4.328 4.320 0.020 0.000 0.218 285 A C 2.157 179.792 177.584 0.084 0.000 1.175 285 A CA 1.439 53.505 52.037 0.049 0.000 0.628 285 A CB -0.553 18.455 19.000 0.013 0.000 0.814 285 A HN 0.478 nan 8.150 nan 0.000 0.444 286 L N -0.845 120.431 121.223 0.088 0.000 2.093 286 L HA -0.190 4.162 4.340 0.020 0.000 0.208 286 L C 2.599 179.512 176.870 0.072 0.000 1.085 286 L CA 1.587 56.473 54.840 0.077 0.000 0.755 286 L CB -0.384 41.726 42.059 0.085 0.000 0.904 286 L HN 0.348 nan 8.230 nan 0.000 0.435 287 K N -1.097 119.352 120.400 0.082 0.000 2.002 287 K HA -0.226 4.106 4.320 0.020 0.000 0.209 287 K C 2.239 178.882 176.600 0.072 0.000 1.048 287 K CA 1.256 57.583 56.287 0.066 0.000 0.930 287 K CB -0.351 32.188 32.500 0.064 0.000 0.714 287 K HN 0.317 nan 8.250 nan 0.000 0.438 288 H N 0.513 119.590 119.070 0.011 0.000 2.353 288 H HA -0.112 4.455 4.556 0.019 0.000 0.298 288 H C 1.576 176.904 175.328 0.000 0.000 1.103 288 H CA 1.837 57.888 56.048 0.006 0.000 1.293 288 H CB 0.127 29.892 29.762 0.005 0.000 1.372 288 H HN 0.226 nan 8.280 nan 0.000 0.501 289 A N -0.213 122.688 122.820 0.136 0.000 2.168 289 A HA 0.148 4.480 4.320 0.020 0.000 0.215 289 A C 1.927 179.521 177.584 0.017 0.000 1.152 289 A CA 1.201 53.281 52.037 0.071 0.000 0.716 289 A CB -0.562 18.474 19.000 0.060 0.000 0.794 289 A HN 0.681 nan 8.150 nan 0.000 0.465 290 G N -1.486 107.317 108.800 0.005 0.000 2.147 290 G HA2 -0.239 3.733 3.960 0.020 0.000 0.244 290 G HA3 -0.239 3.733 3.960 0.020 0.000 0.244 290 G C 0.533 175.434 174.900 0.002 0.000 1.005 290 G CA 0.525 45.620 45.100 -0.008 0.000 0.713 290 G HN 0.534 nan 8.290 nan 0.000 0.515 291 L N -1.785 119.444 121.223 0.010 0.000 2.556 291 L HA 0.549 4.901 4.340 0.020 0.000 0.226 291 L C 1.329 178.193 176.870 -0.009 0.000 1.089 291 L CA 0.045 54.887 54.840 0.003 0.000 0.864 291 L CB 0.175 42.239 42.059 0.008 0.000 1.067 291 L HN 0.275 nan 8.230 nan 0.000 0.477 292 L N 0.000 121.224 121.223 0.002 0.000 2.949 292 L HA 0.000 4.352 4.340 0.020 0.000 0.249 292 L CA 0.000 54.840 54.840 0.000 0.000 0.813 292 L CB 0.000 42.071 42.059 0.021 0.000 0.961 292 L HN 0.000 nan 8.230 nan 0.000 0.502