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 2w4i_1_B DATA FIRST_RESID 1 DATA SEQUENCE MKIGVFDSGV GGFSVLKSLL KARLFDEIIY YGDSARVPYG TKDPTTIKQF DATA SEQUENCE GLEALDFFKP HEIELLIVAC NTASALALEE MQKYSKIPIV GVIEPSILAI DATA SEQUENCE KRQVEDKNAP ILVLGTKATI QSNAYDNALK QQGYLNISHL ATSLFVPLIE DATA SEQUENCE ESILEGELLE TCMHYYFTPL EILPEVIILG CTHFPLIAQK IEGYFMGHFA DATA SEQUENCE LPTPPLLIHS GDAIVEYLQQ KYALKNNACT FPKVEFHASG DVIWLERQAK DATA SEQUENCE EWLK 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 0.000 176.360 176.300 0.099 0.000 1.140 1 M CA 0.000 55.368 55.300 0.114 0.000 0.988 1 M CB 0.000 32.708 32.600 0.181 0.000 1.302 2 K N 5.728 126.144 120.400 0.028 0.000 2.240 2 K HA 0.732 4.858 4.320 -0.323 0.000 0.271 2 K C -1.238 175.292 176.600 -0.116 0.000 1.018 2 K CA -0.518 55.764 56.287 -0.009 0.000 0.874 2 K CB 0.819 33.333 32.500 0.023 0.000 1.098 2 K HN 0.644 nan 8.250 nan 0.000 0.458 3 I N -0.175 120.266 120.570 -0.214 0.000 3.002 3 I HA 0.716 4.692 4.170 -0.323 0.000 0.310 3 I C -0.173 175.808 176.117 -0.227 0.000 1.087 3 I CA -1.025 60.064 61.300 -0.351 0.000 1.017 3 I CB 2.234 39.770 38.000 -0.772 0.000 1.226 3 I HN 0.537 nan 8.210 nan 0.000 0.443 4 G N 1.859 110.479 108.800 -0.302 0.000 2.432 4 G HA2 0.656 4.422 3.960 -0.323 0.000 0.331 4 G HA3 0.656 4.422 3.960 -0.323 0.000 0.331 4 G C -1.364 173.360 174.900 -0.294 0.000 1.170 4 G CA -0.756 44.168 45.100 -0.294 0.000 0.943 4 G HN 0.527 nan 8.290 nan 0.000 0.483 5 V N 1.656 121.525 119.914 -0.074 0.000 2.483 5 V HA 0.492 4.418 4.120 -0.323 0.000 0.297 5 V C -1.235 174.828 176.094 -0.052 0.000 1.027 5 V CA -0.721 61.529 62.300 -0.083 0.000 0.855 5 V CB 1.390 33.223 31.823 0.017 0.000 0.995 5 V HN 0.662 nan 8.190 nan 0.000 0.424 6 F N 4.697 124.518 119.950 -0.215 0.000 2.444 6 F HA 0.808 5.146 4.527 -0.315 0.000 0.342 6 F C -0.510 175.112 175.800 -0.296 0.000 1.121 6 F CA -0.707 57.209 58.000 -0.140 0.000 0.997 6 F CB 1.547 40.599 39.000 0.086 0.000 1.130 6 F HN 0.621 nan 8.300 nan 0.000 0.454 7 D N 1.797 121.558 120.400 -1.066 0.000 2.570 7 D HA 0.288 4.734 4.640 -0.323 0.000 0.244 7 D C 0.366 175.915 176.300 -1.251 0.000 1.178 7 D CA -0.015 53.314 54.000 -1.119 0.000 0.881 7 D CB 2.176 42.564 40.800 -0.687 0.000 1.453 7 D HN 0.382 nan 8.370 nan 0.000 0.447 8 S N 0.127 115.128 115.700 -1.165 0.000 2.442 8 S HA 0.250 4.526 4.470 -0.323 0.000 0.236 8 S C 1.158 175.344 174.600 -0.689 0.000 1.007 8 S CA 1.108 58.584 58.200 -1.207 0.000 0.965 8 S CB -0.070 62.275 63.200 -1.425 0.000 0.773 8 S HN 0.629 nan 8.310 nan 0.000 0.504 9 G N 0.565 109.026 108.800 -0.564 0.000 3.218 9 G HA2 0.311 4.077 3.960 -0.323 0.000 0.143 9 G HA3 0.311 4.077 3.960 -0.323 0.000 0.143 9 G C 0.482 175.075 174.900 -0.513 0.000 1.220 9 G CA 0.074 44.927 45.100 -0.410 0.000 1.382 9 G HN 0.811 nan 8.290 nan 0.000 0.682 10 V N -0.227 119.323 119.914 -0.607 0.000 3.590 10 V HA 0.419 4.345 4.120 -0.323 0.000 0.265 10 V C 2.350 177.498 176.094 -1.578 0.000 1.239 10 V CA 1.770 63.366 62.300 -1.173 0.000 1.117 10 V CB -0.019 31.360 31.823 -0.740 0.000 0.818 10 V HN 0.968 nan 8.190 nan 0.000 0.451 11 G N 1.651 109.819 108.800 -1.054 0.000 2.442 11 G HA2 -0.153 3.613 3.960 -0.323 0.000 0.219 11 G HA3 -0.153 3.613 3.960 -0.323 0.000 0.219 11 G C 1.498 176.019 174.900 -0.632 0.000 1.141 11 G CA 0.891 45.396 45.100 -0.991 0.000 0.763 11 G HN 0.752 nan 8.290 nan 0.000 0.554 12 G N 0.190 108.693 108.800 -0.495 0.000 2.527 12 G HA2 -0.113 3.653 3.960 -0.323 0.000 0.219 12 G HA3 -0.113 3.653 3.960 -0.323 0.000 0.219 12 G C 1.471 176.392 174.900 0.034 0.000 1.117 12 G CA 0.294 45.299 45.100 -0.157 0.000 0.759 12 G HN 0.490 nan 8.290 nan 0.000 0.556 13 F N 1.723 121.559 119.950 -0.189 0.000 2.333 13 F HA -0.126 4.190 4.527 -0.352 0.000 0.300 13 F C 3.028 178.911 175.800 0.138 0.000 1.083 13 F CA 0.727 58.654 58.000 -0.122 0.000 1.395 13 F CB 0.087 38.902 39.000 -0.308 0.000 1.056 13 F HN 0.273 nan 8.300 nan 0.000 0.529 14 S N -0.203 115.721 115.700 0.373 0.000 2.402 14 S HA -0.119 4.158 4.470 -0.323 0.000 0.229 14 S C 1.848 176.641 174.600 0.321 0.000 1.021 14 S CA 1.169 59.609 58.200 0.400 0.000 0.974 14 S CB -0.943 62.475 63.200 0.364 0.000 0.800 14 S HN 0.163 nan 8.310 nan 0.000 0.484 15 V N 1.641 121.700 119.914 0.241 0.000 2.379 15 V HA -0.021 3.905 4.120 -0.323 0.000 0.245 15 V C 2.466 178.704 176.094 0.241 0.000 1.044 15 V CA 1.418 63.854 62.300 0.226 0.000 1.036 15 V CB -0.923 30.991 31.823 0.151 0.000 0.664 15 V HN 0.444 nan 8.190 nan 0.000 0.453 16 L N 0.683 122.075 121.223 0.281 0.000 2.043 16 L HA -0.214 3.932 4.340 -0.323 0.000 0.212 16 L C 2.436 179.434 176.870 0.213 0.000 1.075 16 L CA 2.228 57.233 54.840 0.274 0.000 0.752 16 L CB -0.800 41.465 42.059 0.343 0.000 0.891 16 L HN 0.297 nan 8.230 nan 0.000 0.432 17 K N -1.080 119.455 120.400 0.224 0.000 2.009 17 K HA -0.182 3.945 4.320 -0.323 0.000 0.210 17 K C 2.064 178.743 176.600 0.131 0.000 1.049 17 K CA 1.852 58.242 56.287 0.171 0.000 0.929 17 K CB -0.188 32.431 32.500 0.199 0.000 0.714 17 K HN 0.405 nan 8.250 nan 0.000 0.440 18 S N 1.434 117.228 115.700 0.156 0.000 2.365 18 S HA -0.167 4.109 4.470 -0.323 0.000 0.225 18 S C 1.933 176.591 174.600 0.097 0.000 1.039 18 S CA 1.504 59.768 58.200 0.105 0.000 1.033 18 S CB -0.344 62.942 63.200 0.143 0.000 0.887 18 S HN 0.266 nan 8.310 nan 0.000 0.447 19 L N 0.849 122.158 121.223 0.143 0.000 2.046 19 L HA -0.119 4.027 4.340 -0.323 0.000 0.208 19 L C 2.324 179.258 176.870 0.107 0.000 1.077 19 L CA 1.124 56.060 54.840 0.160 0.000 0.747 19 L CB -0.559 41.638 42.059 0.229 0.000 0.896 19 L HN 0.292 nan 8.230 nan 0.000 0.432 20 L N -0.374 120.904 121.223 0.091 0.000 2.056 20 L HA -0.226 3.920 4.340 -0.323 0.000 0.207 20 L C 2.650 179.506 176.870 -0.024 0.000 1.078 20 L CA 1.233 56.096 54.840 0.037 0.000 0.749 20 L CB -0.430 41.653 42.059 0.040 0.000 0.901 20 L HN 0.219 nan 8.230 nan 0.000 0.433 21 K N 0.365 120.757 120.400 -0.012 0.000 2.103 21 K HA -0.173 3.953 4.320 -0.323 0.000 0.207 21 K C 1.933 178.501 176.600 -0.052 0.000 1.048 21 K CA 1.395 57.658 56.287 -0.040 0.000 0.930 21 K CB -0.062 32.426 32.500 -0.020 0.000 0.716 21 K HN 0.291 nan 8.250 nan 0.000 0.444 22 A N 0.734 123.530 122.820 -0.039 0.000 2.169 22 A HA 0.019 4.145 4.320 -0.323 0.000 0.212 22 A C 0.118 177.640 177.584 -0.104 0.000 1.153 22 A CA 0.524 52.524 52.037 -0.062 0.000 0.756 22 A CB -0.275 18.696 19.000 -0.049 0.000 0.813 22 A HN 0.449 nan 8.150 nan 0.000 0.471 23 R N -1.426 119.013 120.500 -0.101 0.000 3.251 23 R HA -0.189 3.957 4.340 -0.323 0.000 0.249 23 R C 0.236 176.419 176.300 -0.196 0.000 0.949 23 R CA 0.753 56.781 56.100 -0.120 0.000 0.645 23 R CB -2.348 27.888 30.300 -0.107 0.000 1.065 23 R HN 0.555 nan 8.270 nan 0.000 0.452 24 L N -1.018 120.000 121.223 -0.342 0.000 2.298 24 L HA 0.202 4.348 4.340 -0.323 0.000 0.209 24 L C 0.694 177.095 176.870 -0.781 0.000 1.084 24 L CA 0.896 55.315 54.840 -0.703 0.000 0.816 24 L CB 0.118 41.457 42.059 -1.200 0.000 0.967 24 L HN 0.081 nan 8.230 nan 0.000 0.460 25 F N -0.962 118.965 119.950 -0.038 0.000 2.546 25 F HA 0.276 4.606 4.527 -0.327 0.000 0.320 25 F C 0.654 176.446 175.800 -0.013 0.000 1.076 25 F CA -0.985 56.992 58.000 -0.038 0.000 0.928 25 F CB 1.357 40.329 39.000 -0.047 0.000 1.189 25 F HN -0.228 nan 8.300 nan 0.000 0.465 26 D N 0.226 120.740 120.400 0.190 0.000 2.305 26 D HA -0.003 4.443 4.640 -0.323 0.000 0.206 26 D C 0.023 176.393 176.300 0.117 0.000 0.974 26 D CA 0.945 55.016 54.000 0.118 0.000 0.871 26 D CB 0.482 41.335 40.800 0.088 0.000 0.947 26 D HN 0.577 nan 8.370 nan 0.000 0.516 27 E N 0.163 120.438 120.200 0.124 0.000 2.304 27 E HA 0.445 4.601 4.350 -0.323 0.000 0.277 27 E C -1.501 175.133 176.600 0.056 0.000 0.898 27 E CA -0.456 55.997 56.400 0.088 0.000 0.764 27 E CB 1.704 31.450 29.700 0.076 0.000 1.216 27 E HN -0.151 nan 8.360 nan 0.000 0.419 28 I N 5.047 125.646 120.570 0.048 0.000 2.499 28 I HA 0.359 4.336 4.170 -0.323 0.000 0.288 28 I C -0.713 175.429 176.117 0.041 0.000 1.048 28 I CA -0.979 60.332 61.300 0.019 0.000 1.062 28 I CB 1.598 39.619 38.000 0.035 0.000 1.238 28 I HN 0.455 nan 8.210 nan 0.000 0.426 29 I N 6.442 127.063 120.570 0.086 0.000 2.330 29 I HA 0.223 4.200 4.170 -0.323 0.000 0.286 29 I C -0.585 175.708 176.117 0.293 0.000 1.025 29 I CA -0.565 60.834 61.300 0.165 0.000 1.197 29 I CB 0.609 38.669 38.000 0.101 0.000 1.358 29 I HN 0.505 nan 8.210 nan 0.000 0.467 30 Y N 7.752 128.115 120.300 0.105 0.000 2.320 30 Y HA 0.361 4.719 4.550 -0.320 0.000 0.334 30 Y C -1.151 174.905 175.900 0.261 0.000 1.055 30 Y CA -0.465 57.728 58.100 0.155 0.000 1.143 30 Y CB 1.085 39.543 38.460 -0.003 0.000 1.193 30 Y HN 0.493 nan 8.280 nan 0.000 0.477 31 Y N 5.269 125.445 120.300 -0.208 0.000 2.338 31 Y HA 0.637 4.995 4.550 -0.319 0.000 0.333 31 Y C -0.592 175.100 175.900 -0.347 0.000 0.968 31 Y CA -1.354 56.554 58.100 -0.319 0.000 1.123 31 Y CB 1.458 39.418 38.460 -0.833 0.000 1.165 31 Y HN 0.749 nan 8.280 nan 0.000 0.452 32 G N 3.881 112.285 108.800 -0.660 0.000 2.422 32 G HA2 0.217 3.983 3.960 -0.323 0.000 0.317 32 G HA3 0.217 3.983 3.960 -0.323 0.000 0.317 32 G C -1.018 173.370 174.900 -0.853 0.000 1.210 32 G CA -0.685 44.032 45.100 -0.637 0.000 0.930 32 G HN 0.635 nan 8.290 nan 0.000 0.468 33 D N 2.069 122.012 120.400 -0.762 0.000 2.934 33 D HA 0.024 4.470 4.640 -0.323 0.000 0.237 33 D C 2.014 178.122 176.300 -0.319 0.000 1.158 33 D CA 0.146 53.839 54.000 -0.512 0.000 0.971 33 D CB 0.000 40.697 40.800 -0.172 0.000 1.123 33 D HN 0.280 nan 8.370 nan 0.000 0.467 34 S N -0.491 115.041 115.700 -0.280 0.000 2.507 34 S HA -0.114 4.162 4.470 -0.323 0.000 0.235 34 S C 2.009 176.546 174.600 -0.105 0.000 0.988 34 S CA 0.485 58.587 58.200 -0.164 0.000 0.944 34 S CB -0.001 63.138 63.200 -0.102 0.000 0.762 34 S HN 0.307 nan 8.310 nan 0.000 0.526 35 A N 2.064 124.819 122.820 -0.109 0.000 2.015 35 A HA 0.100 4.227 4.320 -0.323 0.000 0.219 35 A C 2.290 179.837 177.584 -0.061 0.000 1.163 35 A CA 0.815 52.806 52.037 -0.076 0.000 0.646 35 A CB -0.244 18.717 19.000 -0.065 0.000 0.806 35 A HN 0.598 nan 8.150 nan 0.000 0.448 36 R N -1.539 118.907 120.500 -0.090 0.000 2.446 36 R HA 0.233 4.380 4.340 -0.323 0.000 0.254 36 R C 0.159 176.485 176.300 0.043 0.000 0.918 36 R CA -0.143 55.914 56.100 -0.072 0.000 1.069 36 R CB 0.257 30.365 30.300 -0.322 0.000 1.194 36 R HN 0.257 nan 8.270 nan 0.000 0.534 37 V N 4.452 124.361 119.914 -0.008 0.000 2.814 37 V HA 0.037 3.963 4.120 -0.323 0.000 0.307 37 V C -1.869 174.262 176.094 0.061 0.000 1.089 37 V CA -1.003 61.293 62.300 -0.006 0.000 1.212 37 V CB 0.719 32.468 31.823 -0.122 0.000 0.912 37 V HN 0.108 nan 8.190 nan 0.000 0.497 38 P HA 0.255 nan 4.420 nan 0.000 0.279 38 P C -0.480 177.005 177.300 0.308 0.000 1.252 38 P CA -0.214 62.941 63.100 0.092 0.000 0.811 38 P CB 0.810 32.538 31.700 0.046 0.000 1.035 39 Y N 0.250 120.573 120.300 0.039 0.000 2.436 39 Y HA 0.116 4.477 4.550 -0.316 0.000 0.288 39 Y C 2.663 178.593 175.900 0.051 0.000 1.112 39 Y CA 1.045 59.218 58.100 0.122 0.000 1.220 39 Y CB -1.474 37.055 38.460 0.115 0.000 1.073 39 Y HN 0.471 nan 8.280 nan 0.000 0.552 40 G N -0.377 108.519 108.800 0.161 0.000 2.462 40 G HA2 -0.260 3.506 3.960 -0.323 0.000 0.220 40 G HA3 -0.260 3.506 3.960 -0.323 0.000 0.220 40 G C 1.545 176.476 174.900 0.052 0.000 1.121 40 G CA 1.796 46.936 45.100 0.068 0.000 0.758 40 G HN 0.456 nan 8.290 nan 0.000 0.559 41 T N -2.509 112.084 114.554 0.065 0.000 3.107 41 T HA 0.360 4.517 4.350 -0.323 0.000 0.249 41 T C 0.923 175.645 174.700 0.036 0.000 1.096 41 T CA -0.005 62.123 62.100 0.047 0.000 1.012 41 T CB 0.380 69.280 68.868 0.053 0.000 0.977 41 T HN 0.209 nan 8.240 nan 0.000 0.527 42 K N 1.756 122.178 120.400 0.037 0.000 2.393 42 K HA 0.425 4.551 4.320 -0.323 0.000 0.241 42 K C -0.348 176.221 176.600 -0.050 0.000 1.055 42 K CA -1.034 55.248 56.287 -0.009 0.000 0.951 42 K CB 0.728 33.221 32.500 -0.011 0.000 1.285 42 K HN 0.359 nan 8.250 nan 0.000 0.500 43 D N -0.082 120.258 120.400 -0.100 0.000 2.277 43 D HA 0.139 4.586 4.640 -0.323 0.000 0.250 43 D C -2.148 174.074 176.300 -0.129 0.000 1.032 43 D CA -1.754 52.189 54.000 -0.096 0.000 0.947 43 D CB 1.370 42.116 40.800 -0.091 0.000 1.159 43 D HN 0.040 nan 8.370 nan 0.000 0.460 44 P HA -0.143 nan 4.420 nan 0.000 0.216 44 P C 1.367 178.591 177.300 -0.127 0.000 1.153 44 P CA 1.756 64.801 63.100 -0.092 0.000 0.858 44 P CB 0.049 31.713 31.700 -0.060 0.000 0.789 45 T N -1.292 113.183 114.554 -0.130 0.000 2.708 45 T HA -0.125 4.031 4.350 -0.323 0.000 0.266 45 T C 1.781 176.339 174.700 -0.237 0.000 1.037 45 T CA 1.983 63.997 62.100 -0.143 0.000 1.146 45 T CB -1.342 67.458 68.868 -0.114 0.000 0.865 45 T HN 0.178 nan 8.240 nan 0.000 0.435 46 T N 2.180 116.538 114.554 -0.327 0.000 2.684 46 T HA -0.016 4.140 4.350 -0.323 0.000 0.267 46 T C 1.989 176.138 174.700 -0.918 0.000 1.036 46 T CA 1.056 62.788 62.100 -0.613 0.000 1.148 46 T CB -0.466 68.037 68.868 -0.608 0.000 0.863 46 T HN 0.314 nan 8.240 nan 0.000 0.436 47 I N 0.604 120.809 120.570 -0.608 0.000 2.226 47 I HA -0.180 3.797 4.170 -0.323 0.000 0.245 47 I C 2.530 178.521 176.117 -0.211 0.000 1.100 47 I CA 1.350 62.383 61.300 -0.445 0.000 1.374 47 I CB -0.277 37.617 38.000 -0.177 0.000 1.057 47 I HN 0.182 nan 8.210 nan 0.000 0.413 48 K N 0.445 120.751 120.400 -0.157 0.000 2.032 48 K HA -0.246 3.881 4.320 -0.323 0.000 0.209 48 K C 2.182 178.740 176.600 -0.069 0.000 1.048 48 K CA 1.588 57.834 56.287 -0.067 0.000 0.927 48 K CB -0.229 32.236 32.500 -0.058 0.000 0.712 48 K HN 0.397 nan 8.250 nan 0.000 0.441 49 Q N -0.258 119.454 119.800 -0.146 0.000 2.084 49 Q HA -0.145 4.002 4.340 -0.323 0.000 0.202 49 Q C 2.037 178.070 176.000 0.055 0.000 0.978 49 Q CA 1.272 57.019 55.803 -0.094 0.000 0.844 49 Q CB -0.143 28.512 28.738 -0.138 0.000 0.898 49 Q HN 0.206 nan 8.270 nan 0.000 0.426 50 F N 0.438 120.318 119.950 -0.116 0.000 2.091 50 F HA -0.161 4.172 4.527 -0.323 0.000 0.299 50 F C 2.392 178.215 175.800 0.038 0.000 1.103 50 F CA 1.399 59.347 58.000 -0.086 0.000 1.228 50 F CB -1.415 37.348 39.000 -0.395 0.000 0.984 50 F HN 0.141 nan 8.300 nan 0.000 0.477 51 G N 0.181 109.136 108.800 0.258 0.000 2.421 51 G HA2 -0.200 3.566 3.960 -0.323 0.000 0.216 51 G HA3 -0.200 3.566 3.960 -0.323 0.000 0.216 51 G C 1.900 176.812 174.900 0.020 0.000 1.171 51 G CA 0.809 46.018 45.100 0.182 0.000 0.775 51 G HN 0.328 nan 8.290 nan 0.000 0.543 52 L N 0.194 121.416 121.223 -0.001 0.000 2.042 52 L HA -0.130 4.017 4.340 -0.323 0.000 0.210 52 L C 2.894 179.723 176.870 -0.069 0.000 1.076 52 L CA 1.593 56.385 54.840 -0.079 0.000 0.749 52 L CB -0.540 41.410 42.059 -0.182 0.000 0.893 52 L HN 0.326 nan 8.230 nan 0.000 0.432 53 E N 0.093 120.280 120.200 -0.021 0.000 2.150 53 E HA -0.171 3.985 4.350 -0.323 0.000 0.193 53 E C 2.307 178.882 176.600 -0.043 0.000 0.985 53 E CA 0.952 57.346 56.400 -0.011 0.000 0.814 53 E CB -0.146 29.586 29.700 0.053 0.000 0.752 53 E HN 0.497 nan 8.360 nan 0.000 0.466 54 A N 1.348 124.097 122.820 -0.119 0.000 1.940 54 A HA -0.175 3.951 4.320 -0.323 0.000 0.219 54 A C 2.174 179.727 177.584 -0.051 0.000 1.176 54 A CA 1.018 52.887 52.037 -0.279 0.000 0.631 54 A CB -0.628 17.708 19.000 -1.107 0.000 0.814 54 A HN 0.145 nan 8.150 nan 0.000 0.446 55 L N -0.423 120.780 121.223 -0.033 0.000 2.042 55 L HA -0.229 3.917 4.340 -0.323 0.000 0.210 55 L C 2.085 178.975 176.870 0.034 0.000 1.076 55 L CA 1.535 56.404 54.840 0.049 0.000 0.749 55 L CB -0.857 41.213 42.059 0.018 0.000 0.893 55 L HN 0.320 nan 8.230 nan 0.000 0.432 56 D N -0.062 120.323 120.400 -0.024 0.000 2.123 56 D HA -0.241 4.206 4.640 -0.323 0.000 0.196 56 D C 1.914 178.138 176.300 -0.127 0.000 0.992 56 D CA 1.310 55.273 54.000 -0.062 0.000 0.833 56 D CB -0.292 40.471 40.800 -0.062 0.000 0.954 56 D HN 0.260 nan 8.370 nan 0.000 0.455 57 F N 0.442 120.211 119.950 -0.301 0.000 2.126 57 F HA -0.189 4.146 4.527 -0.320 0.000 0.299 57 F C 1.937 177.458 175.800 -0.465 0.000 1.096 57 F CA 1.327 58.997 58.000 -0.551 0.000 1.255 57 F CB -0.401 37.914 39.000 -1.141 0.000 0.997 57 F HN -0.148 nan 8.300 nan 0.000 0.479 58 F N 0.395 120.210 119.950 -0.224 0.000 2.615 58 F HA 0.032 4.364 4.527 -0.326 0.000 0.297 58 F C 2.321 178.027 175.800 -0.156 0.000 1.124 58 F CA 0.699 58.596 58.000 -0.172 0.000 1.451 58 F CB -0.529 38.444 39.000 -0.044 0.000 1.103 58 F HN -0.127 nan 8.300 nan 0.000 0.569 59 K N 1.199 121.576 120.400 -0.038 0.000 2.034 59 K HA -0.206 3.921 4.320 -0.323 0.000 0.214 59 K C -0.700 175.833 176.600 -0.113 0.000 1.051 59 K CA 1.906 58.158 56.287 -0.058 0.000 0.931 59 K CB -1.283 31.172 32.500 -0.075 0.000 0.715 59 K HN 0.135 nan 8.250 nan 0.000 0.446 60 P HA -0.095 nan 4.420 nan 0.000 0.230 60 P C 0.179 177.271 177.300 -0.346 0.000 1.158 60 P CA 1.317 64.236 63.100 -0.302 0.000 0.769 60 P CB -0.059 31.388 31.700 -0.422 0.000 0.807 61 H N 0.183 119.140 119.070 -0.188 0.000 2.548 61 H HA 0.102 4.465 4.556 -0.321 0.000 0.268 61 H C 0.213 175.519 175.328 -0.038 0.000 0.975 61 H CA 0.177 56.155 56.048 -0.115 0.000 1.195 61 H CB -0.393 29.303 29.762 -0.109 0.000 1.397 61 H HN 0.141 nan 8.280 nan 0.000 0.572 62 E N 0.519 120.744 120.200 0.042 0.000 2.210 62 E HA -0.207 3.949 4.350 -0.323 0.000 0.201 62 E C -0.459 176.167 176.600 0.042 0.000 1.339 62 E CA 0.347 56.762 56.400 0.026 0.000 0.699 62 E CB -1.775 27.924 29.700 -0.001 0.000 1.126 62 E HN 0.623 nan 8.360 nan 0.000 0.355 63 I N -2.921 117.680 120.570 0.052 0.000 2.764 63 I HA 0.188 4.164 4.170 -0.323 0.000 0.294 63 I C 1.189 177.290 176.117 -0.026 0.000 1.045 63 I CA -0.426 60.877 61.300 0.005 0.000 1.340 63 I CB 0.801 38.781 38.000 -0.032 0.000 1.436 63 I HN -0.047 nan 8.210 nan 0.000 0.567 64 E N 1.885 122.053 120.200 -0.052 0.000 2.415 64 E HA 0.269 4.425 4.350 -0.323 0.000 0.197 64 E C -0.504 176.076 176.600 -0.034 0.000 1.007 64 E CA 0.161 56.546 56.400 -0.025 0.000 0.890 64 E CB 0.825 30.520 29.700 -0.008 0.000 0.891 64 E HN 0.544 nan 8.360 nan 0.000 0.496 65 L N 0.302 121.454 121.223 -0.118 0.000 2.549 65 L HA 0.388 4.534 4.340 -0.323 0.000 0.259 65 L C -2.283 174.450 176.870 -0.227 0.000 0.934 65 L CA -0.989 53.775 54.840 -0.127 0.000 0.865 65 L CB 1.822 43.768 42.059 -0.189 0.000 1.352 65 L HN -0.131 nan 8.230 nan 0.000 0.410 66 L N 5.306 126.411 121.223 -0.197 0.000 2.305 66 L HA 0.658 4.804 4.340 -0.323 0.000 0.284 66 L C -1.076 175.687 176.870 -0.179 0.000 1.013 66 L CA -0.112 54.548 54.840 -0.301 0.000 0.819 66 L CB 1.264 43.115 42.059 -0.347 0.000 1.227 66 L HN 0.604 nan 8.230 nan 0.000 0.417 67 I N 5.689 126.147 120.570 -0.187 0.000 2.342 67 I HA 0.266 4.243 4.170 -0.323 0.000 0.291 67 I C -0.421 175.674 176.117 -0.036 0.000 1.010 67 I CA -0.754 60.500 61.300 -0.076 0.000 1.308 67 I CB 1.588 39.551 38.000 -0.061 0.000 1.400 67 I HN 0.271 nan 8.210 nan 0.000 0.488 68 V N 7.115 127.038 119.914 0.016 0.000 2.304 68 V HA 0.178 4.104 4.120 -0.323 0.000 0.262 68 V C 1.103 177.180 176.094 -0.028 0.000 1.061 68 V CA -0.094 62.237 62.300 0.051 0.000 0.872 68 V CB 0.770 32.661 31.823 0.114 0.000 1.077 68 V HN 0.986 nan 8.190 nan 0.000 0.480 69 A N 3.279 126.043 122.820 -0.094 0.000 2.014 69 A HA -0.077 4.049 4.320 -0.323 0.000 0.218 69 A C 1.369 178.872 177.584 -0.135 0.000 1.163 69 A CA 0.569 52.553 52.037 -0.089 0.000 0.652 69 A CB -0.184 18.764 19.000 -0.085 0.000 0.808 69 A HN 0.715 nan 8.150 nan 0.000 0.449 70 C N 1.269 120.429 119.300 -0.234 0.000 2.627 70 C HA 0.227 4.494 4.460 -0.323 0.000 0.404 70 C C 1.468 176.388 174.990 -0.117 0.000 1.340 70 C CA -0.355 58.518 59.018 -0.242 0.000 1.758 70 C CB -1.480 26.017 27.740 -0.405 0.000 2.501 70 C HN 0.646 nan 8.230 nan 0.000 0.588 71 N N 2.422 121.069 118.700 -0.089 0.000 2.244 71 N HA -0.093 4.453 4.740 -0.323 0.000 0.183 71 N C 1.742 177.242 175.510 -0.016 0.000 1.016 71 N CA 1.853 54.884 53.050 -0.031 0.000 0.866 71 N CB -0.087 38.404 38.487 0.007 0.000 0.980 71 N HN 0.773 nan 8.380 nan 0.000 0.430 72 T N 0.148 114.690 114.554 -0.019 0.000 2.701 72 T HA -0.049 4.107 4.350 -0.323 0.000 0.263 72 T C 2.035 176.789 174.700 0.090 0.000 1.040 72 T CA 1.314 63.437 62.100 0.039 0.000 1.147 72 T CB -0.503 68.408 68.868 0.073 0.000 0.865 72 T HN 0.331 nan 8.240 nan 0.000 0.426 73 A N 1.340 124.240 122.820 0.133 0.000 1.933 73 A HA -0.105 4.021 4.320 -0.323 0.000 0.218 73 A C 2.604 180.255 177.584 0.111 0.000 1.175 73 A CA 1.987 54.147 52.037 0.205 0.000 0.628 73 A CB -0.916 18.267 19.000 0.305 0.000 0.814 73 A HN 0.430 nan 8.150 nan 0.000 0.444 74 S N -0.195 115.528 115.700 0.039 0.000 2.359 74 S HA -0.089 4.187 4.470 -0.323 0.000 0.224 74 S C 2.290 176.866 174.600 -0.040 0.000 1.035 74 S CA 1.319 59.516 58.200 -0.006 0.000 1.018 74 S CB -0.454 62.716 63.200 -0.050 0.000 0.876 74 S HN 0.816 nan 8.310 nan 0.000 0.448 75 A N 0.590 123.380 122.820 -0.051 0.000 1.930 75 A HA 0.073 4.199 4.320 -0.323 0.000 0.217 75 A C 1.883 179.445 177.584 -0.036 0.000 1.175 75 A CA 1.034 53.025 52.037 -0.077 0.000 0.627 75 A CB -0.220 18.743 19.000 -0.062 0.000 0.815 75 A HN 0.392 nan 8.150 nan 0.000 0.443 76 L N -2.491 118.733 121.223 0.002 0.000 2.500 76 L HA 0.295 4.441 4.340 -0.323 0.000 0.219 76 L C 2.375 179.257 176.870 0.021 0.000 1.057 76 L CA 1.610 56.453 54.840 0.005 0.000 0.854 76 L CB -0.900 41.162 42.059 0.004 0.000 1.078 76 L HN 0.395 nan 8.230 nan 0.000 0.480 77 A N -1.252 121.602 122.820 0.057 0.000 2.259 77 A HA 0.077 4.203 4.320 -0.323 0.000 0.213 77 A C 1.930 179.562 177.584 0.081 0.000 1.209 77 A CA 0.020 52.105 52.037 0.079 0.000 0.910 77 A CB -0.009 19.078 19.000 0.144 0.000 0.946 77 A HN 0.201 nan 8.150 nan 0.000 0.497 78 L N 0.628 121.889 121.223 0.063 0.000 2.012 78 L HA -0.165 3.981 4.340 -0.323 0.000 0.210 78 L C 2.073 178.969 176.870 0.042 0.000 1.073 78 L CA 2.678 57.549 54.840 0.052 0.000 0.748 78 L CB -0.500 41.570 42.059 0.018 0.000 0.891 78 L HN 0.563 nan 8.230 nan 0.000 0.431 79 E N -0.963 119.253 120.200 0.027 0.000 2.085 79 E HA -0.232 3.924 4.350 -0.323 0.000 0.194 79 E C 1.968 178.598 176.600 0.049 0.000 0.994 79 E CA 1.345 57.759 56.400 0.022 0.000 0.801 79 E CB 0.059 29.763 29.700 0.007 0.000 0.743 79 E HN 0.543 nan 8.360 nan 0.000 0.453 80 E N 0.270 120.515 120.200 0.076 0.000 2.051 80 E HA -0.203 3.954 4.350 -0.323 0.000 0.192 80 E C 2.139 178.868 176.600 0.215 0.000 0.991 80 E CA 1.136 57.623 56.400 0.146 0.000 0.799 80 E CB -0.441 29.335 29.700 0.126 0.000 0.748 80 E HN 0.416 nan 8.360 nan 0.000 0.449 81 M N 0.800 120.487 119.600 0.144 0.000 2.106 81 M HA -0.241 4.046 4.480 -0.323 0.000 0.259 81 M C 2.392 178.765 176.300 0.123 0.000 1.068 81 M CA 1.702 57.083 55.300 0.134 0.000 1.100 81 M CB -0.436 32.216 32.600 0.087 0.000 1.351 81 M HN 0.078 nan 8.290 nan 0.000 0.404 82 Q N 0.122 119.968 119.800 0.077 0.000 2.124 82 Q HA -0.224 3.922 4.340 -0.323 0.000 0.202 82 Q C 2.035 178.043 176.000 0.012 0.000 0.977 82 Q CA 1.542 57.369 55.803 0.039 0.000 0.850 82 Q CB -0.257 28.493 28.738 0.021 0.000 0.901 82 Q HN 0.449 nan 8.270 nan 0.000 0.429 83 K N 0.019 120.417 120.400 -0.003 0.000 2.147 83 K HA -0.172 3.954 4.320 -0.323 0.000 0.205 83 K C 0.750 177.170 176.600 -0.299 0.000 1.049 83 K CA 1.268 57.458 56.287 -0.161 0.000 0.936 83 K CB 0.057 32.430 32.500 -0.213 0.000 0.722 83 K HN 0.209 nan 8.250 nan 0.000 0.446 84 Y N -0.231 120.067 120.300 -0.004 0.000 2.485 84 Y HA 0.276 4.633 4.550 -0.323 0.000 0.260 84 Y C 0.253 176.149 175.900 -0.007 0.000 1.173 84 Y CA -0.445 57.652 58.100 -0.006 0.000 1.252 84 Y CB 0.985 39.441 38.460 -0.006 0.000 1.123 84 Y HN -0.080 nan 8.280 nan 0.000 0.524 85 S N 0.254 116.009 115.700 0.091 0.000 2.472 85 S HA 0.304 4.580 4.470 -0.323 0.000 0.303 85 S C 0.779 175.393 174.600 0.024 0.000 1.099 85 S CA -0.770 57.463 58.200 0.055 0.000 1.077 85 S CB 0.783 64.009 63.200 0.043 0.000 1.031 85 S HN 0.080 nan 8.310 nan 0.000 0.487 86 K N 3.031 123.443 120.400 0.020 0.000 2.400 86 K HA 0.197 4.323 4.320 -0.323 0.000 0.194 86 K C 0.893 177.501 176.600 0.014 0.000 1.033 86 K CA 0.372 56.666 56.287 0.011 0.000 1.021 86 K CB -0.610 31.896 32.500 0.010 0.000 0.808 86 K HN 0.794 nan 8.250 nan 0.000 0.505 87 I N -0.935 119.644 120.570 0.015 0.000 2.676 87 I HA 0.421 4.397 4.170 -0.323 0.000 0.309 87 I C -2.592 173.541 176.117 0.027 0.000 0.990 87 I CA -2.927 58.385 61.300 0.019 0.000 1.168 87 I CB 1.203 39.206 38.000 0.004 0.000 1.343 87 I HN -0.296 nan 8.210 nan 0.000 0.482 88 P HA 0.288 nan 4.420 nan 0.000 0.268 88 P C -0.890 176.442 177.300 0.053 0.000 1.204 88 P CA 0.302 63.448 63.100 0.076 0.000 0.768 88 P CB 0.437 32.227 31.700 0.150 0.000 0.842 89 I N 2.718 123.317 120.570 0.048 0.000 2.406 89 I HA 0.315 4.292 4.170 -0.323 0.000 0.290 89 I C -0.454 175.698 176.117 0.058 0.000 0.999 89 I CA -1.037 60.280 61.300 0.028 0.000 1.124 89 I CB 1.973 39.982 38.000 0.016 0.000 1.289 89 I HN -0.045 nan 8.210 nan 0.000 0.441 90 V N 5.250 125.204 119.914 0.067 0.000 2.448 90 V HA 0.624 4.550 4.120 -0.323 0.000 0.295 90 V C 0.638 176.753 176.094 0.036 0.000 1.025 90 V CA -0.391 61.959 62.300 0.084 0.000 0.859 90 V CB 1.486 33.433 31.823 0.207 0.000 0.988 90 V HN 0.920 nan 8.190 nan 0.000 0.431 91 G N 2.141 110.937 108.800 -0.006 0.000 2.642 91 G HA2 0.510 4.277 3.960 -0.323 0.000 0.291 91 G HA3 0.510 4.277 3.960 -0.323 0.000 0.291 91 G C 0.685 175.564 174.900 -0.036 0.000 1.345 91 G CA 0.104 45.193 45.100 -0.018 0.000 1.043 91 G HN 0.915 nan 8.290 nan 0.000 0.528 92 V N -1.628 118.265 119.914 -0.036 0.000 3.621 92 V HA 0.253 4.179 4.120 -0.323 0.000 0.285 92 V C 1.725 177.804 176.094 -0.026 0.000 1.346 92 V CA -0.056 62.241 62.300 -0.006 0.000 1.104 92 V CB -0.539 31.300 31.823 0.026 0.000 0.913 92 V HN 0.498 nan 8.190 nan 0.000 0.432 93 I N 0.251 120.737 120.570 -0.140 0.000 2.260 93 I HA 0.036 4.013 4.170 -0.323 0.000 0.237 93 I C 2.777 178.786 176.117 -0.181 0.000 1.075 93 I CA 1.061 62.179 61.300 -0.302 0.000 1.376 93 I CB -1.087 36.601 38.000 -0.521 0.000 1.107 93 I HN 0.264 nan 8.210 nan 0.000 0.420 94 E N 0.955 121.041 120.200 -0.191 0.000 2.085 94 E HA -0.183 3.973 4.350 -0.323 0.000 0.194 94 E C -0.118 176.380 176.600 -0.170 0.000 0.994 94 E CA 1.525 57.817 56.400 -0.180 0.000 0.801 94 E CB -1.788 27.776 29.700 -0.226 0.000 0.743 94 E HN 0.378 nan 8.360 nan 0.000 0.453 95 P HA -0.042 nan 4.420 nan 0.000 0.218 95 P C 1.406 178.719 177.300 0.021 0.000 1.148 95 P CA 1.285 64.328 63.100 -0.096 0.000 0.822 95 P CB 0.051 31.739 31.700 -0.020 0.000 0.784 96 S N -0.935 114.795 115.700 0.049 0.000 2.406 96 S HA -0.078 4.199 4.470 -0.323 0.000 0.228 96 S C 1.781 176.422 174.600 0.068 0.000 1.020 96 S CA 0.798 59.056 58.200 0.098 0.000 0.965 96 S CB -0.797 62.520 63.200 0.196 0.000 0.798 96 S HN 0.036 nan 8.310 nan 0.000 0.488 97 I N 1.969 122.568 120.570 0.049 0.000 2.179 97 I HA -0.140 3.836 4.170 -0.323 0.000 0.242 97 I C 2.124 178.258 176.117 0.029 0.000 1.088 97 I CA 1.288 62.603 61.300 0.026 0.000 1.357 97 I CB -1.606 36.406 38.000 0.019 0.000 1.051 97 I HN 0.290 nan 8.210 nan 0.000 0.409 98 L N 0.677 121.922 121.223 0.036 0.000 2.083 98 L HA -0.170 3.976 4.340 -0.323 0.000 0.209 98 L C 2.828 179.741 176.870 0.070 0.000 1.083 98 L CA 1.287 56.167 54.840 0.066 0.000 0.752 98 L CB -0.759 41.353 42.059 0.088 0.000 0.899 98 L HN 0.197 nan 8.230 nan 0.000 0.433 99 A N 0.491 123.348 122.820 0.062 0.000 1.877 99 A HA -0.178 3.948 4.320 -0.323 0.000 0.216 99 A C 2.216 179.817 177.584 0.029 0.000 1.186 99 A CA 1.519 53.589 52.037 0.055 0.000 0.620 99 A CB -0.627 18.409 19.000 0.060 0.000 0.822 99 A HN 0.323 nan 8.150 nan 0.000 0.443 100 I N -0.449 120.115 120.570 -0.009 0.000 2.179 100 I HA -0.299 3.677 4.170 -0.323 0.000 0.242 100 I C 2.490 178.608 176.117 0.001 0.000 1.088 100 I CA 1.698 62.949 61.300 -0.082 0.000 1.357 100 I CB -0.268 37.587 38.000 -0.242 0.000 1.051 100 I HN 0.285 nan 8.210 nan 0.000 0.409 101 K N 0.422 120.869 120.400 0.078 0.000 2.044 101 K HA -0.216 3.910 4.320 -0.323 0.000 0.210 101 K C 2.275 178.955 176.600 0.133 0.000 1.049 101 K CA 1.586 57.987 56.287 0.190 0.000 0.927 101 K CB -0.210 32.388 32.500 0.163 0.000 0.713 101 K HN 0.287 nan 8.250 nan 0.000 0.443 102 R N 0.523 121.076 120.500 0.088 0.000 2.081 102 R HA -0.137 4.009 4.340 -0.323 0.000 0.235 102 R C 2.154 178.490 176.300 0.060 0.000 1.131 102 R CA 1.486 57.627 56.100 0.069 0.000 0.960 102 R CB -0.057 30.278 30.300 0.059 0.000 0.856 102 R HN 0.346 nan 8.270 nan 0.000 0.436 103 Q N -0.471 119.361 119.800 0.053 0.000 2.378 103 Q HA 0.125 4.271 4.340 -0.323 0.000 0.216 103 Q C -0.371 175.656 176.000 0.044 0.000 0.892 103 Q CA 0.201 56.026 55.803 0.038 0.000 0.931 103 Q CB 1.398 30.148 28.738 0.020 0.000 1.086 103 Q HN 0.017 nan 8.270 nan 0.000 0.528 104 V N 1.394 121.354 119.914 0.076 0.000 2.289 104 V HA 0.108 4.034 4.120 -0.323 0.000 0.272 104 V C 0.277 176.488 176.094 0.195 0.000 1.026 104 V CA -0.188 62.178 62.300 0.110 0.000 0.807 104 V CB 1.319 33.180 31.823 0.062 0.000 1.044 104 V HN 0.086 nan 8.190 nan 0.000 0.443 105 E N 2.422 122.691 120.200 0.114 0.000 2.107 105 E HA -0.107 4.049 4.350 -0.323 0.000 0.191 105 E C 0.982 177.618 176.600 0.060 0.000 0.982 105 E CA 0.764 57.213 56.400 0.081 0.000 0.809 105 E CB 0.183 29.910 29.700 0.044 0.000 0.756 105 E HN 0.747 nan 8.360 nan 0.000 0.459 106 D N 0.221 120.666 120.400 0.075 0.000 2.352 106 D HA -0.006 4.440 4.640 -0.323 0.000 0.245 106 D C 0.399 176.742 176.300 0.072 0.000 1.224 106 D CA 0.018 54.046 54.000 0.047 0.000 0.879 106 D CB 0.624 41.450 40.800 0.044 0.000 1.057 106 D HN -0.103 nan 8.370 nan 0.000 0.491 107 K N 2.938 123.298 120.400 -0.068 0.000 2.360 107 K HA -0.153 3.973 4.320 -0.323 0.000 0.201 107 K C 0.894 177.497 176.600 0.006 0.000 1.046 107 K CA 0.499 56.660 56.287 -0.210 0.000 0.945 107 K CB 0.012 32.315 32.500 -0.327 0.000 0.750 107 K HN 0.333 nan 8.250 nan 0.000 0.464 108 N N 0.592 119.308 118.700 0.027 0.000 2.268 108 N HA 0.054 4.600 4.740 -0.323 0.000 0.204 108 N C -0.729 174.816 175.510 0.058 0.000 1.124 108 N CA -0.136 52.940 53.050 0.043 0.000 0.838 108 N CB 0.235 38.731 38.487 0.014 0.000 0.994 108 N HN 0.054 nan 8.380 nan 0.000 0.489 109 A N 1.617 124.492 122.820 0.091 0.000 2.524 109 A HA 0.213 4.339 4.320 -0.323 0.000 0.250 109 A C -2.138 175.465 177.584 0.031 0.000 1.078 109 A CA -0.866 51.205 52.037 0.057 0.000 0.761 109 A CB -0.228 18.815 19.000 0.071 0.000 1.012 109 A HN 0.210 nan 8.150 nan 0.000 0.500 110 P HA 0.193 nan 4.420 nan 0.000 0.269 110 P C -0.731 176.521 177.300 -0.080 0.000 1.252 110 P CA 0.638 63.712 63.100 -0.043 0.000 0.780 110 P CB 0.178 31.839 31.700 -0.065 0.000 0.829 111 I N 4.456 124.983 120.570 -0.071 0.000 2.377 111 I HA 0.302 4.279 4.170 -0.323 0.000 0.293 111 I C 0.258 176.311 176.117 -0.107 0.000 0.987 111 I CA -1.046 60.189 61.300 -0.107 0.000 1.185 111 I CB 1.707 39.639 38.000 -0.113 0.000 1.341 111 I HN 0.163 nan 8.210 nan 0.000 0.455 112 L N 8.220 129.359 121.223 -0.141 0.000 2.305 112 L HA 0.512 4.658 4.340 -0.323 0.000 0.284 112 L C -0.696 176.113 176.870 -0.102 0.000 1.013 112 L CA -0.391 54.381 54.840 -0.112 0.000 0.819 112 L CB 1.538 43.506 42.059 -0.150 0.000 1.227 112 L HN 0.290 nan 8.230 nan 0.000 0.417 113 V N 6.674 126.549 119.914 -0.065 0.000 2.406 113 V HA 0.378 4.304 4.120 -0.323 0.000 0.272 113 V C 0.229 176.308 176.094 -0.025 0.000 1.043 113 V CA -0.416 61.809 62.300 -0.125 0.000 0.915 113 V CB 1.023 32.777 31.823 -0.116 0.000 0.988 113 V HN 0.606 nan 8.190 nan 0.000 0.466 114 L N 4.724 125.949 121.223 0.004 0.000 2.325 114 L HA 0.973 5.120 4.340 -0.323 0.000 0.278 114 L C 0.573 177.576 176.870 0.220 0.000 1.023 114 L CA -0.130 54.808 54.840 0.164 0.000 0.811 114 L CB 1.841 44.081 42.059 0.302 0.000 1.249 114 L HN 0.815 nan 8.230 nan 0.000 0.431 115 G N 0.052 108.995 108.800 0.238 0.000 2.550 115 G HA2 0.456 4.223 3.960 -0.323 0.000 0.293 115 G HA3 0.456 4.223 3.960 -0.323 0.000 0.293 115 G C -0.773 174.177 174.900 0.083 0.000 1.402 115 G CA -0.339 44.822 45.100 0.102 0.000 0.784 115 G HN 0.549 nan 8.290 nan 0.000 0.482 116 T N -1.197 113.353 114.554 -0.006 0.000 2.748 116 T HA 0.249 4.405 4.350 -0.323 0.000 0.304 116 T C 1.377 176.072 174.700 -0.008 0.000 1.041 116 T CA 0.294 62.391 62.100 -0.005 0.000 1.033 116 T CB 1.175 70.028 68.868 -0.026 0.000 0.995 116 T HN 0.547 nan 8.240 nan 0.000 0.536 117 K N 0.683 121.078 120.400 -0.009 0.000 2.044 117 K HA -0.150 3.976 4.320 -0.323 0.000 0.210 117 K C 2.657 179.248 176.600 -0.015 0.000 1.049 117 K CA 1.516 57.796 56.287 -0.011 0.000 0.927 117 K CB -0.744 31.758 32.500 0.004 0.000 0.713 117 K HN 0.735 nan 8.250 nan 0.000 0.443 118 A N 0.873 123.691 122.820 -0.003 0.000 1.877 118 A HA -0.157 3.970 4.320 -0.323 0.000 0.216 118 A C 2.274 179.853 177.584 -0.008 0.000 1.186 118 A CA 2.083 54.117 52.037 -0.005 0.000 0.620 118 A CB -0.976 18.030 19.000 0.011 0.000 0.822 118 A HN 0.273 nan 8.150 nan 0.000 0.443 119 T N 0.509 115.066 114.554 0.006 0.000 2.684 119 T HA -0.125 4.031 4.350 -0.323 0.000 0.267 119 T C 1.792 176.505 174.700 0.021 0.000 1.036 119 T CA 1.560 63.678 62.100 0.030 0.000 1.148 119 T CB -0.285 68.623 68.868 0.066 0.000 0.863 119 T HN 0.296 nan 8.240 nan 0.000 0.436 120 I N 1.530 122.089 120.570 -0.018 0.000 2.202 120 I HA -0.093 3.884 4.170 -0.323 0.000 0.242 120 I C 2.565 178.565 176.117 -0.196 0.000 1.091 120 I CA 1.306 62.540 61.300 -0.110 0.000 1.368 120 I CB -1.381 36.545 38.000 -0.123 0.000 1.058 120 I HN 0.367 nan 8.210 nan 0.000 0.410 121 Q N 0.521 120.247 119.800 -0.124 0.000 2.181 121 Q HA -0.180 3.966 4.340 -0.323 0.000 0.205 121 Q C 2.279 178.232 176.000 -0.078 0.000 0.980 121 Q CA 1.977 57.717 55.803 -0.104 0.000 0.862 121 Q CB -0.259 28.445 28.738 -0.057 0.000 0.905 121 Q HN 0.625 nan 8.270 nan 0.000 0.429 122 S N 0.350 116.016 115.700 -0.058 0.000 2.447 122 S HA -0.169 4.108 4.470 -0.323 0.000 0.233 122 S C 0.758 175.335 174.600 -0.038 0.000 1.006 122 S CA 0.836 59.011 58.200 -0.041 0.000 0.957 122 S CB -0.358 62.822 63.200 -0.034 0.000 0.773 122 S HN 0.475 nan 8.310 nan 0.000 0.507 123 N N 0.422 119.092 118.700 -0.050 0.000 2.681 123 N HA -0.267 4.279 4.740 -0.323 0.000 0.250 123 N C 1.012 176.530 175.510 0.014 0.000 1.133 123 N CA 0.287 53.331 53.050 -0.011 0.000 0.732 123 N CB -1.225 37.267 38.487 0.008 0.000 1.107 123 N HN 0.689 nan 8.380 nan 0.000 0.559 124 A N -0.181 122.626 122.820 -0.023 0.000 1.883 124 A HA -0.205 3.921 4.320 -0.323 0.000 0.217 124 A C 1.586 179.106 177.584 -0.107 0.000 1.186 124 A CA 1.613 53.591 52.037 -0.097 0.000 0.624 124 A CB -0.635 18.252 19.000 -0.188 0.000 0.822 124 A HN 0.542 nan 8.150 nan 0.000 0.444 125 Y N 0.428 120.722 120.300 -0.009 0.000 2.114 125 Y HA -0.237 4.119 4.550 -0.324 0.000 0.284 125 Y C 2.410 178.321 175.900 0.018 0.000 1.143 125 Y CA 1.735 59.835 58.100 -0.001 0.000 1.135 125 Y CB -0.483 37.977 38.460 0.001 0.000 0.980 125 Y HN 0.368 nan 8.280 nan 0.000 0.499 126 D N -0.293 120.234 120.400 0.212 0.000 2.116 126 D HA -0.204 4.242 4.640 -0.323 0.000 0.193 126 D C 1.729 178.095 176.300 0.110 0.000 0.998 126 D CA 1.639 55.734 54.000 0.158 0.000 0.836 126 D CB -0.461 40.447 40.800 0.180 0.000 0.951 126 D HN 0.262 nan 8.370 nan 0.000 0.449 127 N N 0.316 119.061 118.700 0.076 0.000 2.084 127 N HA -0.098 4.449 4.740 -0.323 0.000 0.190 127 N C 1.723 177.260 175.510 0.046 0.000 1.030 127 N CA 1.409 54.488 53.050 0.049 0.000 0.849 127 N CB -0.549 37.951 38.487 0.021 0.000 1.012 127 N HN 0.196 nan 8.380 nan 0.000 0.423 128 A N 1.072 123.912 122.820 0.033 0.000 1.902 128 A HA -0.032 4.095 4.320 -0.323 0.000 0.217 128 A C 2.413 180.045 177.584 0.080 0.000 1.181 128 A CA 0.900 52.954 52.037 0.029 0.000 0.623 128 A CB -0.716 18.271 19.000 -0.021 0.000 0.818 128 A HN 0.204 nan 8.150 nan 0.000 0.443 129 L N -0.700 120.589 121.223 0.109 0.000 2.027 129 L HA -0.193 3.953 4.340 -0.323 0.000 0.206 129 L C 2.570 179.573 176.870 0.221 0.000 1.074 129 L CA 1.708 56.648 54.840 0.165 0.000 0.745 129 L CB -0.405 41.722 42.059 0.113 0.000 0.898 129 L HN 0.330 nan 8.230 nan 0.000 0.433 130 K N -0.297 120.190 120.400 0.144 0.000 2.103 130 K HA -0.275 3.851 4.320 -0.323 0.000 0.207 130 K C 2.115 178.764 176.600 0.082 0.000 1.048 130 K CA 1.600 57.953 56.287 0.109 0.000 0.930 130 K CB -0.167 32.380 32.500 0.078 0.000 0.716 130 K HN 0.181 nan 8.250 nan 0.000 0.444 131 Q N 1.044 120.890 119.800 0.076 0.000 2.135 131 Q HA -0.168 3.978 4.340 -0.323 0.000 0.204 131 Q C 1.394 177.429 176.000 0.058 0.000 0.981 131 Q CA 1.472 57.307 55.803 0.053 0.000 0.856 131 Q CB 0.172 28.936 28.738 0.043 0.000 0.902 131 Q HN 0.156 nan 8.270 nan 0.000 0.425 132 Q N -1.107 118.757 119.800 0.107 0.000 2.280 132 Q HA 0.215 4.361 4.340 -0.323 0.000 0.202 132 Q C 0.696 176.688 176.000 -0.013 0.000 0.903 132 Q CA 0.683 56.551 55.803 0.108 0.000 0.948 132 Q CB 0.776 29.654 28.738 0.232 0.000 1.058 132 Q HN 0.590 nan 8.270 nan 0.000 0.493 133 G N 0.268 109.051 108.800 -0.028 0.000 2.175 133 G HA2 -0.290 3.476 3.960 -0.323 0.000 0.244 133 G HA3 -0.290 3.476 3.960 -0.323 0.000 0.244 133 G C -0.284 174.487 174.900 -0.215 0.000 0.982 133 G CA -0.326 44.691 45.100 -0.139 0.000 0.641 133 G HN 0.343 nan 8.290 nan 0.000 0.527 134 Y N 0.060 120.369 120.300 0.015 0.000 2.377 134 Y HA 0.519 4.878 4.550 -0.320 0.000 0.330 134 Y C 1.762 177.669 175.900 0.012 0.000 1.108 134 Y CA 0.092 58.200 58.100 0.013 0.000 1.308 134 Y CB 0.814 39.285 38.460 0.018 0.000 1.216 134 Y HN 0.056 nan 8.280 nan 0.000 0.518 135 L N 1.920 123.215 121.223 0.119 0.000 2.609 135 L HA 0.185 4.331 4.340 -0.323 0.000 0.230 135 L C 0.623 177.528 176.870 0.058 0.000 1.087 135 L CA 0.194 55.071 54.840 0.061 0.000 0.874 135 L CB 0.223 42.294 42.059 0.019 0.000 1.114 135 L HN 0.528 nan 8.230 nan 0.000 0.488 136 N N 1.154 119.899 118.700 0.076 0.000 2.844 136 N HA 0.360 4.907 4.740 -0.323 0.000 0.268 136 N C -1.105 174.421 175.510 0.027 0.000 1.574 136 N CA -0.152 52.922 53.050 0.040 0.000 0.838 136 N CB 0.391 38.898 38.487 0.033 0.000 1.177 136 N HN 0.043 nan 8.380 nan 0.000 0.495 137 I N 0.447 121.031 120.570 0.023 0.000 2.378 137 I HA 0.347 4.323 4.170 -0.323 0.000 0.291 137 I C 0.164 176.257 176.117 -0.040 0.000 0.992 137 I CA -0.397 60.908 61.300 0.009 0.000 1.154 137 I CB 1.755 39.786 38.000 0.052 0.000 1.315 137 I HN 0.050 nan 8.210 nan 0.000 0.448 138 S N 4.540 120.203 115.700 -0.062 0.000 2.568 138 S HA 0.592 4.868 4.470 -0.323 0.000 0.302 138 S C -0.895 173.666 174.600 -0.064 0.000 1.082 138 S CA -0.683 57.442 58.200 -0.125 0.000 1.009 138 S CB 1.286 64.433 63.200 -0.089 0.000 1.069 138 S HN 0.712 nan 8.310 nan 0.000 0.500 139 H N 0.168 119.241 119.070 0.006 0.000 2.895 139 H HA 0.821 5.183 4.556 -0.324 0.000 0.373 139 H C -1.927 173.404 175.328 0.006 0.000 1.174 139 H CA -1.075 54.975 56.048 0.003 0.000 1.144 139 H CB 1.370 31.142 29.762 0.016 0.000 1.793 139 H HN 0.430 nan 8.280 nan 0.000 0.551 140 L N 2.074 123.411 121.223 0.191 0.000 2.580 140 L HA 0.481 4.628 4.340 -0.323 0.000 0.266 140 L C -0.986 175.864 176.870 -0.034 0.000 0.955 140 L CA -0.261 54.627 54.840 0.081 0.000 0.886 140 L CB 1.750 43.844 42.059 0.058 0.000 1.263 140 L HN 0.932 nan 8.230 nan 0.000 0.406 141 A N 2.592 125.368 122.820 -0.073 0.000 2.539 141 A HA 0.502 4.628 4.320 -0.323 0.000 0.306 141 A C 0.558 177.857 177.584 -0.474 0.000 1.392 141 A CA 0.259 52.204 52.037 -0.153 0.000 1.060 141 A CB -0.621 18.338 19.000 -0.069 0.000 1.134 141 A HN 0.752 nan 8.150 nan 0.000 0.542 142 T N 0.603 114.723 114.554 -0.723 0.000 3.783 142 T HA 0.222 4.378 4.350 -0.323 0.000 0.262 142 T C 1.127 175.214 174.700 -1.022 0.000 1.381 142 T CA 0.056 61.096 62.100 -1.766 0.000 1.155 142 T CB -0.010 67.629 68.868 -2.049 0.000 1.256 142 T HN 0.408 nan 8.240 nan 0.000 0.807 143 S N 1.523 116.919 115.700 -0.506 0.000 2.370 143 S HA -0.054 4.222 4.470 -0.323 0.000 0.226 143 S C 1.797 176.409 174.600 0.021 0.000 1.033 143 S CA 1.017 59.164 58.200 -0.089 0.000 1.011 143 S CB -0.367 62.846 63.200 0.022 0.000 0.852 143 S HN 0.626 nan 8.310 nan 0.000 0.457 144 L N 0.398 121.690 121.223 0.115 0.000 2.362 144 L HA 0.034 4.180 4.340 -0.323 0.000 0.219 144 L C 1.885 178.925 176.870 0.283 0.000 1.134 144 L CA 0.657 55.615 54.840 0.198 0.000 0.807 144 L CB -0.616 41.572 42.059 0.214 0.000 0.927 144 L HN 0.311 nan 8.230 nan 0.000 0.447 145 F N -0.627 119.355 119.950 0.055 0.000 2.161 145 F HA -0.272 4.070 4.527 -0.309 0.000 0.300 145 F C 2.431 178.325 175.800 0.156 0.000 1.089 145 F CA 0.660 58.663 58.000 0.004 0.000 1.282 145 F CB -0.294 38.510 39.000 -0.326 0.000 1.010 145 F HN -0.086 nan 8.300 nan 0.000 0.485 146 V N 1.105 121.246 119.914 0.379 0.000 2.220 146 V HA -0.246 3.681 4.120 -0.323 0.000 0.246 146 V C -0.378 175.830 176.094 0.190 0.000 1.049 146 V CA 2.110 64.522 62.300 0.187 0.000 1.003 146 V CB -2.099 29.671 31.823 -0.090 0.000 0.634 146 V HN 0.165 nan 8.190 nan 0.000 0.444 147 P HA -0.134 nan 4.420 nan 0.000 0.216 147 P C 1.882 179.274 177.300 0.153 0.000 1.150 147 P CA 1.303 64.487 63.100 0.141 0.000 0.837 147 P CB -0.067 31.694 31.700 0.102 0.000 0.786 148 L N -0.619 120.700 121.223 0.160 0.000 2.012 148 L HA -0.158 3.989 4.340 -0.323 0.000 0.210 148 L C 2.741 179.684 176.870 0.120 0.000 1.073 148 L CA 1.791 56.705 54.840 0.124 0.000 0.748 148 L CB -1.345 40.788 42.059 0.124 0.000 0.891 148 L HN -0.127 nan 8.230 nan 0.000 0.431 149 I N -1.206 119.473 120.570 0.181 0.000 2.315 149 I HA -0.215 3.761 4.170 -0.323 0.000 0.248 149 I C 2.359 178.600 176.117 0.207 0.000 1.117 149 I CA 0.791 62.194 61.300 0.172 0.000 1.404 149 I CB -0.355 37.809 38.000 0.274 0.000 1.071 149 I HN 0.289 nan 8.210 nan 0.000 0.419 150 E N 0.795 121.185 120.200 0.317 0.000 2.118 150 E HA -0.208 3.949 4.350 -0.323 0.000 0.195 150 E C 1.566 178.271 176.600 0.175 0.000 0.992 150 E CA 0.999 57.578 56.400 0.299 0.000 0.804 150 E CB -0.146 29.719 29.700 0.276 0.000 0.741 150 E HN 0.469 nan 8.360 nan 0.000 0.458 151 E N 0.199 120.472 120.200 0.123 0.000 2.476 151 E HA 0.047 4.203 4.350 -0.323 0.000 0.191 151 E C 0.121 176.741 176.600 0.035 0.000 1.064 151 E CA -0.050 56.392 56.400 0.070 0.000 0.866 151 E CB 0.174 29.910 29.700 0.059 0.000 0.952 151 E HN -0.020 nan 8.360 nan 0.000 0.492 152 S N 0.198 115.912 115.700 0.024 0.000 3.587 152 S HA -0.200 4.076 4.470 -0.323 0.000 0.337 152 S C 0.410 174.994 174.600 -0.027 0.000 1.119 152 S CA 0.308 58.491 58.200 -0.029 0.000 0.976 152 S CB -1.752 61.424 63.200 -0.040 0.000 0.922 152 S HN 0.327 nan 8.310 nan 0.000 0.503 153 I N 1.735 122.301 120.570 -0.007 0.000 2.241 153 I HA 0.165 4.141 4.170 -0.323 0.000 0.294 153 I C 0.961 177.058 176.117 -0.033 0.000 1.145 153 I CA 0.118 61.411 61.300 -0.012 0.000 1.261 153 I CB 0.167 38.172 38.000 0.008 0.000 1.475 153 I HN 0.281 nan 8.210 nan 0.000 0.533 154 L N 4.599 125.793 121.223 -0.049 0.000 2.728 154 L HA 0.431 4.577 4.340 -0.323 0.000 0.238 154 L C 0.397 177.236 176.870 -0.051 0.000 1.143 154 L CA 0.197 54.997 54.840 -0.067 0.000 0.937 154 L CB -0.097 41.910 42.059 -0.087 0.000 1.225 154 L HN 0.529 nan 8.230 nan 0.000 0.507 155 E N -0.793 119.386 120.200 -0.035 0.000 2.439 155 E HA 0.595 4.751 4.350 -0.323 0.000 0.279 155 E C -0.579 176.016 176.600 -0.008 0.000 1.077 155 E CA -0.370 56.019 56.400 -0.018 0.000 0.849 155 E CB 2.386 32.077 29.700 -0.016 0.000 1.408 155 E HN 0.017 nan 8.360 nan 0.000 0.457 156 G N 0.718 109.519 108.800 0.003 0.000 2.728 156 G HA2 -0.218 3.549 3.960 -0.323 0.000 0.294 156 G HA3 -0.218 3.549 3.960 -0.323 0.000 0.294 156 G C 0.418 175.326 174.900 0.014 0.000 1.342 156 G CA -0.027 45.076 45.100 0.006 0.000 0.866 156 G HN 0.518 nan 8.290 nan 0.000 0.534 157 E N -0.717 119.489 120.200 0.011 0.000 2.077 157 E HA -0.117 4.039 4.350 -0.323 0.000 0.193 157 E C 2.718 179.330 176.600 0.019 0.000 0.989 157 E CA 1.482 57.891 56.400 0.015 0.000 0.800 157 E CB -0.103 29.600 29.700 0.005 0.000 0.746 157 E HN 0.422 nan 8.360 nan 0.000 0.452 158 L N 1.172 122.403 121.223 0.012 0.000 1.989 158 L HA -0.181 3.965 4.340 -0.323 0.000 0.211 158 L C 2.389 179.274 176.870 0.024 0.000 1.071 158 L CA 1.397 56.245 54.840 0.012 0.000 0.749 158 L CB -0.925 41.138 42.059 0.007 0.000 0.890 158 L HN 0.116 nan 8.230 nan 0.000 0.431 159 L N -0.263 120.970 121.223 0.017 0.000 1.989 159 L HA -0.216 3.930 4.340 -0.323 0.000 0.211 159 L C 2.545 179.436 176.870 0.035 0.000 1.071 159 L CA 2.214 57.055 54.840 0.002 0.000 0.749 159 L CB -0.872 41.165 42.059 -0.038 0.000 0.890 159 L HN 0.502 nan 8.230 nan 0.000 0.431 160 E N -0.948 119.291 120.200 0.065 0.000 2.058 160 E HA -0.215 3.941 4.350 -0.323 0.000 0.194 160 E C 1.970 178.666 176.600 0.159 0.000 0.997 160 E CA 2.261 58.743 56.400 0.137 0.000 0.801 160 E CB -0.519 29.259 29.700 0.129 0.000 0.746 160 E HN 0.546 nan 8.360 nan 0.000 0.450 161 T N -0.383 114.233 114.554 0.103 0.000 2.746 161 T HA -0.195 3.961 4.350 -0.323 0.000 0.267 161 T C 2.021 176.794 174.700 0.122 0.000 1.039 161 T CA 1.236 63.401 62.100 0.107 0.000 1.142 161 T CB -0.812 68.084 68.868 0.045 0.000 0.866 161 T HN 0.381 nan 8.240 nan 0.000 0.444 162 C N 1.196 120.551 119.300 0.092 0.000 2.446 162 C HA 0.056 4.322 4.460 -0.323 0.000 0.277 162 C C 2.732 177.830 174.990 0.181 0.000 1.275 162 C CA 0.573 59.660 59.018 0.115 0.000 1.727 162 C CB -1.240 26.614 27.740 0.191 0.000 2.010 162 C HN 0.534 nan 8.230 nan 0.000 0.486 163 M N -0.591 119.091 119.600 0.135 0.000 2.108 163 M HA -0.159 4.128 4.480 -0.323 0.000 0.261 163 M C 2.095 178.184 176.300 -0.352 0.000 1.066 163 M CA 2.208 57.409 55.300 -0.164 0.000 1.107 163 M CB -0.912 31.594 32.600 -0.156 0.000 1.356 163 M HN 0.589 nan 8.290 nan 0.000 0.406 164 H N -0.401 118.609 119.070 -0.100 0.000 2.319 164 H HA -0.241 4.120 4.556 -0.325 0.000 0.299 164 H C 1.861 177.159 175.328 -0.049 0.000 1.092 164 H CA 2.346 58.409 56.048 0.024 0.000 1.302 164 H CB -0.344 29.512 29.762 0.156 0.000 1.373 164 H HN 0.383 nan 8.280 nan 0.000 0.497 165 Y N -0.045 120.165 120.300 -0.150 0.000 2.069 165 Y HA -0.386 3.968 4.550 -0.325 0.000 0.278 165 Y C 1.752 177.401 175.900 -0.418 0.000 1.175 165 Y CA 2.323 60.234 58.100 -0.316 0.000 1.134 165 Y CB -0.813 37.387 38.460 -0.434 0.000 0.965 165 Y HN 0.359 nan 8.280 nan 0.000 0.498 166 Y N -2.187 117.849 120.300 -0.440 0.000 2.314 166 Y HA -0.075 4.280 4.550 -0.324 0.000 0.294 166 Y C 2.034 177.691 175.900 -0.405 0.000 1.119 166 Y CA 1.055 58.803 58.100 -0.586 0.000 1.179 166 Y CB -0.348 37.650 38.460 -0.771 0.000 1.025 166 Y HN 0.057 nan 8.280 nan 0.000 0.541 167 F N -0.814 119.040 119.950 -0.160 0.000 2.569 167 F HA -0.107 4.222 4.527 -0.331 0.000 0.295 167 F C 2.512 178.264 175.800 -0.081 0.000 1.115 167 F CA 0.673 58.575 58.000 -0.164 0.000 1.450 167 F CB -0.354 38.324 39.000 -0.538 0.000 1.107 167 F HN 0.031 nan 8.300 nan 0.000 0.563 168 T N -1.382 113.126 114.554 -0.077 0.000 2.759 168 T HA -0.125 4.031 4.350 -0.323 0.000 0.269 168 T C -0.455 174.234 174.700 -0.018 0.000 1.042 168 T CA 0.820 62.839 62.100 -0.134 0.000 1.140 168 T CB -1.830 66.747 68.868 -0.485 0.000 0.864 168 T HN 0.087 nan 8.240 nan 0.000 0.455 169 P HA 0.242 nan 4.420 nan 0.000 0.234 169 P C 0.174 177.517 177.300 0.071 0.000 1.167 169 P CA 0.127 63.225 63.100 -0.004 0.000 0.763 169 P CB -0.298 31.369 31.700 -0.056 0.000 0.835 170 L N 0.714 122.029 121.223 0.153 0.000 2.499 170 L HA -0.020 4.126 4.340 -0.323 0.000 0.273 170 L C 1.422 178.413 176.870 0.202 0.000 1.195 170 L CA 0.590 55.544 54.840 0.192 0.000 0.882 170 L CB 0.279 42.505 42.059 0.279 0.000 1.133 170 L HN 0.067 nan 8.230 nan 0.000 0.483 171 E N 3.536 123.813 120.200 0.129 0.000 2.431 171 E HA 0.217 4.373 4.350 -0.323 0.000 0.200 171 E C -0.106 176.557 176.600 0.106 0.000 0.995 171 E CA 0.252 56.722 56.400 0.116 0.000 0.915 171 E CB 0.696 30.435 29.700 0.066 0.000 0.930 171 E HN 0.520 nan 8.360 nan 0.000 0.496 172 I N 1.986 122.597 120.570 0.070 0.000 2.433 172 I HA 0.161 4.137 4.170 -0.323 0.000 0.292 172 I C -0.769 175.318 176.117 -0.051 0.000 1.001 172 I CA -1.154 60.156 61.300 0.017 0.000 1.119 172 I CB 1.955 39.946 38.000 -0.014 0.000 1.289 172 I HN -0.041 nan 8.210 nan 0.000 0.438 173 L N 9.830 130.990 121.223 -0.105 0.000 2.315 173 L HA 0.483 4.629 4.340 -0.323 0.000 0.283 173 L C -2.227 174.471 176.870 -0.287 0.000 1.089 173 L CA -1.412 53.236 54.840 -0.319 0.000 0.833 173 L CB 0.010 41.904 42.059 -0.276 0.000 1.170 173 L HN 0.296 nan 8.230 nan 0.000 0.442 174 P HA 0.104 nan 4.420 nan 0.000 0.271 174 P C -0.308 176.803 177.300 -0.314 0.000 1.216 174 P CA -0.037 62.851 63.100 -0.353 0.000 0.776 174 P CB 0.848 32.261 31.700 -0.478 0.000 0.881 175 E N 0.401 120.480 120.200 -0.202 0.000 2.250 175 E HA 0.068 4.225 4.350 -0.323 0.000 0.192 175 E C -0.027 176.476 176.600 -0.163 0.000 0.986 175 E CA 0.611 56.919 56.400 -0.154 0.000 0.849 175 E CB 0.347 29.995 29.700 -0.087 0.000 0.797 175 E HN 0.214 nan 8.360 nan 0.000 0.482 176 V N 1.645 121.451 119.914 -0.180 0.000 2.638 176 V HA 0.365 4.291 4.120 -0.323 0.000 0.306 176 V C -0.672 175.300 176.094 -0.204 0.000 1.052 176 V CA -0.636 61.566 62.300 -0.164 0.000 0.885 176 V CB 2.067 33.811 31.823 -0.132 0.000 0.999 176 V HN 0.041 nan 8.190 nan 0.000 0.424 177 I N 5.133 125.586 120.570 -0.194 0.000 2.418 177 I HA 0.486 4.463 4.170 -0.323 0.000 0.287 177 I C -0.547 175.502 176.117 -0.114 0.000 1.008 177 I CA -0.444 60.745 61.300 -0.186 0.000 1.104 177 I CB 1.962 39.821 38.000 -0.234 0.000 1.264 177 I HN 0.435 nan 8.210 nan 0.000 0.438 178 I N 6.774 127.264 120.570 -0.133 0.000 2.352 178 I HA 0.174 4.151 4.170 -0.323 0.000 0.290 178 I C 0.189 176.262 176.117 -0.074 0.000 1.036 178 I CA -0.440 60.767 61.300 -0.154 0.000 1.336 178 I CB 0.839 38.634 38.000 -0.342 0.000 1.407 178 I HN 0.382 nan 8.210 nan 0.000 0.497 179 L N 7.138 128.365 121.223 0.008 0.000 2.391 179 L HA 0.177 4.324 4.340 -0.323 0.000 0.249 179 L C 1.383 178.252 176.870 -0.001 0.000 1.308 179 L CA -0.184 54.734 54.840 0.129 0.000 1.209 179 L CB -0.361 41.778 42.059 0.133 0.000 1.401 179 L HN 0.795 nan 8.230 nan 0.000 0.416 180 G N 0.627 109.381 108.800 -0.077 0.000 3.397 180 G HA2 0.162 3.928 3.960 -0.323 0.000 0.248 180 G HA3 0.162 3.928 3.960 -0.323 0.000 0.248 180 G C -0.128 174.660 174.900 -0.186 0.000 1.284 180 G CA -0.044 44.967 45.100 -0.148 0.000 1.570 180 G HN 0.568 nan 8.290 nan 0.000 0.587 181 C N -0.167 118.894 119.300 -0.399 0.000 3.006 181 C HA 0.461 4.727 4.460 -0.323 0.000 0.359 181 C C 1.917 176.677 174.990 -0.383 0.000 1.103 181 C CA 0.188 58.831 59.018 -0.624 0.000 1.286 181 C CB 0.777 27.526 27.740 -1.651 0.000 1.694 181 C HN 0.533 nan 8.230 nan 0.000 0.511 182 T N 0.994 115.455 114.554 -0.155 0.000 2.778 182 T HA -0.233 3.923 4.350 -0.323 0.000 0.269 182 T C 1.148 175.955 174.700 0.180 0.000 1.050 182 T CA 2.317 64.422 62.100 0.010 0.000 1.137 182 T CB -0.444 68.430 68.868 0.011 0.000 0.860 182 T HN 0.900 nan 8.240 nan 0.000 0.468 183 H N 0.196 119.282 119.070 0.027 0.000 2.470 183 H HA 0.323 4.700 4.556 -0.298 0.000 0.289 183 H C 1.789 177.332 175.328 0.358 0.000 1.033 183 H CA 0.331 56.574 56.048 0.325 0.000 1.331 183 H CB -0.596 29.387 29.762 0.368 0.000 1.414 183 H HN 0.523 nan 8.280 nan 0.000 0.545 184 F N 0.380 120.456 119.950 0.209 0.000 2.234 184 F HA -0.050 4.268 4.527 -0.348 0.000 0.299 184 F C -0.511 175.317 175.800 0.047 0.000 1.087 184 F CA -0.155 57.920 58.000 0.124 0.000 1.340 184 F CB -1.164 37.922 39.000 0.143 0.000 1.031 184 F HN 0.202 nan 8.300 nan 0.000 0.500 185 P HA -0.199 nan 4.420 nan 0.000 0.218 185 P C 1.363 178.722 177.300 0.097 0.000 1.146 185 P CA 1.243 64.414 63.100 0.119 0.000 0.820 185 P CB -0.098 31.627 31.700 0.041 0.000 0.778 186 L N -1.250 119.997 121.223 0.040 0.000 2.465 186 L HA -0.048 4.098 4.340 -0.323 0.000 0.224 186 L C 1.880 178.717 176.870 -0.055 0.000 1.145 186 L CA 1.421 56.216 54.840 -0.076 0.000 0.834 186 L CB -0.948 40.950 42.059 -0.268 0.000 0.944 186 L HN 0.107 nan 8.230 nan 0.000 0.451 187 I N -5.714 114.846 120.570 -0.018 0.000 3.947 187 I HA 0.420 4.397 4.170 -0.323 0.000 0.327 187 I C 1.821 177.931 176.117 -0.012 0.000 1.519 187 I CA 0.031 61.293 61.300 -0.063 0.000 1.122 187 I CB -0.209 37.674 38.000 -0.194 0.000 1.146 187 I HN -0.079 nan 8.210 nan 0.000 0.442 188 A N 1.759 124.605 122.820 0.045 0.000 1.873 188 A HA -0.242 3.885 4.320 -0.323 0.000 0.218 188 A C 2.316 179.941 177.584 0.069 0.000 1.193 188 A CA 2.184 54.267 52.037 0.077 0.000 0.629 188 A CB -0.645 18.420 19.000 0.109 0.000 0.826 188 A HN 0.663 nan 8.150 nan 0.000 0.447 189 Q N -0.737 119.095 119.800 0.054 0.000 2.124 189 Q HA -0.164 3.982 4.340 -0.323 0.000 0.202 189 Q C 1.986 178.029 176.000 0.071 0.000 0.977 189 Q CA 1.311 57.147 55.803 0.056 0.000 0.850 189 Q CB -0.192 28.570 28.738 0.039 0.000 0.901 189 Q HN 0.473 nan 8.270 nan 0.000 0.429 190 K N 0.770 121.202 120.400 0.054 0.000 2.097 190 K HA -0.077 4.049 4.320 -0.323 0.000 0.205 190 K C 2.023 178.710 176.600 0.146 0.000 1.050 190 K CA 0.929 57.260 56.287 0.073 0.000 0.938 190 K CB -0.246 32.261 32.500 0.011 0.000 0.718 190 K HN 0.272 nan 8.250 nan 0.000 0.442 191 I N 1.242 121.891 120.570 0.132 0.000 2.179 191 I HA -0.271 3.705 4.170 -0.323 0.000 0.242 191 I C 2.242 178.544 176.117 0.307 0.000 1.088 191 I CA 1.312 62.754 61.300 0.237 0.000 1.357 191 I CB -0.261 37.857 38.000 0.197 0.000 1.051 191 I HN 0.219 nan 8.210 nan 0.000 0.409 192 E N 0.717 121.037 120.200 0.200 0.000 2.070 192 E HA -0.224 3.933 4.350 -0.323 0.000 0.197 192 E C 2.278 179.011 176.600 0.222 0.000 1.004 192 E CA 1.404 57.915 56.400 0.184 0.000 0.805 192 E CB -0.424 29.339 29.700 0.105 0.000 0.744 192 E HN 0.619 nan 8.360 nan 0.000 0.451 193 G N 0.107 109.020 108.800 0.188 0.000 2.422 193 G HA2 -0.303 3.464 3.960 -0.323 0.000 0.218 193 G HA3 -0.303 3.464 3.960 -0.323 0.000 0.218 193 G C 1.366 176.395 174.900 0.214 0.000 1.146 193 G CA 0.850 46.050 45.100 0.166 0.000 0.769 193 G HN 0.300 nan 8.290 nan 0.000 0.547 194 Y N 0.452 120.842 120.300 0.151 0.000 2.145 194 Y HA -0.072 4.283 4.550 -0.324 0.000 0.286 194 Y C 2.406 178.373 175.900 0.111 0.000 1.145 194 Y CA 1.708 59.889 58.100 0.135 0.000 1.148 194 Y CB -0.211 38.261 38.460 0.020 0.000 0.981 194 Y HN 0.172 nan 8.280 nan 0.000 0.507 195 F N -0.452 119.712 119.950 0.357 0.000 2.186 195 F HA -0.241 4.088 4.527 -0.329 0.000 0.299 195 F C 2.412 178.353 175.800 0.234 0.000 1.090 195 F CA 1.542 59.716 58.000 0.289 0.000 1.307 195 F CB -0.465 38.550 39.000 0.025 0.000 1.019 195 F HN 0.068 nan 8.300 nan 0.000 0.489 196 M N -0.315 119.463 119.600 0.296 0.000 2.086 196 M HA -0.125 4.161 4.480 -0.323 0.000 0.261 196 M C 2.603 178.969 176.300 0.111 0.000 1.067 196 M CA 1.897 57.304 55.300 0.179 0.000 1.116 196 M CB -1.169 31.505 32.600 0.123 0.000 1.348 196 M HN 0.265 nan 8.290 nan 0.000 0.407 197 G N -0.652 108.181 108.800 0.055 0.000 2.453 197 G HA2 -0.205 3.562 3.960 -0.323 0.000 0.215 197 G HA3 -0.205 3.562 3.960 -0.323 0.000 0.215 197 G C 1.294 176.084 174.900 -0.182 0.000 1.201 197 G CA 0.795 45.845 45.100 -0.083 0.000 0.784 197 G HN 0.492 nan 8.290 nan 0.000 0.545 198 H N -0.935 117.982 119.070 -0.256 0.000 2.462 198 H HA 0.070 4.432 4.556 -0.324 0.000 0.292 198 H C 1.496 176.597 175.328 -0.378 0.000 1.049 198 H CA 0.825 56.639 56.048 -0.389 0.000 1.334 198 H CB 0.147 29.491 29.762 -0.697 0.000 1.404 198 H HN 0.411 nan 8.280 nan 0.000 0.544 199 F N -0.353 119.626 119.950 0.047 0.000 2.678 199 F HA 0.406 4.738 4.527 -0.324 0.000 0.305 199 F C 1.111 176.938 175.800 0.046 0.000 1.090 199 F CA 0.372 58.418 58.000 0.077 0.000 1.272 199 F CB 0.552 39.645 39.000 0.155 0.000 1.060 199 F HN -0.033 nan 8.300 nan 0.000 0.576 200 A N 1.275 124.174 122.820 0.132 0.000 2.546 200 A HA -0.198 3.928 4.320 -0.323 0.000 0.295 200 A C -0.541 177.101 177.584 0.096 0.000 1.455 200 A CA 0.286 52.367 52.037 0.073 0.000 0.730 200 A CB -2.310 16.711 19.000 0.035 0.000 1.111 200 A HN 0.348 nan 8.150 nan 0.000 0.411 201 L N 1.222 122.510 121.223 0.109 0.000 2.322 201 L HA 0.489 4.635 4.340 -0.323 0.000 0.281 201 L C -0.706 176.202 176.870 0.063 0.000 1.014 201 L CA -1.992 52.903 54.840 0.093 0.000 0.815 201 L CB 1.713 43.841 42.059 0.115 0.000 1.247 201 L HN 0.308 nan 8.230 nan 0.000 0.421 202 P HA -0.018 nan 4.420 nan 0.000 0.220 202 P C 0.213 177.533 177.300 0.033 0.000 1.152 202 P CA 0.798 63.918 63.100 0.033 0.000 0.812 202 P CB 0.253 31.968 31.700 0.025 0.000 0.792 203 T N 1.795 116.369 114.554 0.033 0.000 2.841 203 T HA 0.450 4.607 4.350 -0.323 0.000 0.283 203 T C -2.695 172.024 174.700 0.031 0.000 1.000 203 T CA -1.710 60.406 62.100 0.026 0.000 0.977 203 T CB 2.168 71.044 68.868 0.014 0.000 0.979 203 T HN -0.014 nan 8.240 nan 0.000 0.446 204 P HA 0.391 nan 4.420 nan 0.000 0.276 204 P C -2.713 174.571 177.300 -0.027 0.000 1.252 204 P CA -1.639 61.479 63.100 0.030 0.000 0.802 204 P CB -0.559 31.168 31.700 0.045 0.000 1.035 205 P HA 0.061 nan 4.420 nan 0.000 0.269 205 P C -0.260 176.977 177.300 -0.105 0.000 1.217 205 P CA -0.181 62.824 63.100 -0.159 0.000 0.783 205 P CB 0.121 31.617 31.700 -0.339 0.000 0.898 206 L N 2.208 123.373 121.223 -0.096 0.000 2.360 206 L HA 0.206 4.352 4.340 -0.323 0.000 0.276 206 L C -0.881 175.949 176.870 -0.067 0.000 1.121 206 L CA 0.123 54.927 54.840 -0.060 0.000 0.845 206 L CB -0.453 41.577 42.059 -0.048 0.000 1.143 206 L HN 0.098 nan 8.230 nan 0.000 0.452 207 L N 6.497 127.704 121.223 -0.026 0.000 2.295 207 L HA 0.439 4.585 4.340 -0.323 0.000 0.285 207 L C -0.374 176.515 176.870 0.031 0.000 1.035 207 L CA -0.070 54.768 54.840 -0.004 0.000 0.806 207 L CB 1.390 43.469 42.059 0.033 0.000 1.214 207 L HN 0.443 nan 8.230 nan 0.000 0.426 208 I N 3.688 124.273 120.570 0.023 0.000 2.312 208 I HA 0.190 4.167 4.170 -0.323 0.000 0.290 208 I C 0.095 176.278 176.117 0.109 0.000 1.008 208 I CA -0.367 60.965 61.300 0.054 0.000 1.226 208 I CB 0.712 38.718 38.000 0.009 0.000 1.371 208 I HN 0.519 nan 8.210 nan 0.000 0.468 209 H N 5.618 124.716 119.070 0.047 0.000 2.562 209 H HA 0.269 4.618 4.556 -0.346 0.000 0.314 209 H C 0.620 175.995 175.328 0.078 0.000 1.079 209 H CA 0.043 56.133 56.048 0.071 0.000 1.349 209 H CB 1.516 31.320 29.762 0.071 0.000 1.432 209 H HN 0.573 nan 8.280 nan 0.000 0.479 210 S N 3.002 118.725 115.700 0.039 0.000 2.382 210 S HA -0.125 4.151 4.470 -0.323 0.000 0.228 210 S C 2.221 176.945 174.600 0.206 0.000 1.027 210 S CA 1.068 59.331 58.200 0.106 0.000 0.991 210 S CB -0.144 63.078 63.200 0.037 0.000 0.823 210 S HN 0.849 nan 8.310 nan 0.000 0.469 211 G N 2.095 111.092 108.800 0.329 0.000 2.421 211 G HA2 -0.214 3.552 3.960 -0.323 0.000 0.216 211 G HA3 -0.214 3.552 3.960 -0.323 0.000 0.216 211 G C 1.009 176.090 174.900 0.303 0.000 1.171 211 G CA 1.002 46.326 45.100 0.373 0.000 0.775 211 G HN 0.393 nan 8.290 nan 0.000 0.543 212 D N 1.057 121.656 120.400 0.333 0.000 2.144 212 D HA -0.017 4.430 4.640 -0.323 0.000 0.200 212 D C 2.785 179.165 176.300 0.135 0.000 0.978 212 D CA 1.157 55.220 54.000 0.105 0.000 0.833 212 D CB -0.406 40.371 40.800 -0.039 0.000 0.961 212 D HN 0.318 nan 8.370 nan 0.000 0.470 213 A N 0.981 123.903 122.820 0.171 0.000 1.898 213 A HA -0.099 4.027 4.320 -0.323 0.000 0.216 213 A C 2.294 179.980 177.584 0.171 0.000 1.181 213 A CA 0.690 52.815 52.037 0.146 0.000 0.620 213 A CB -0.707 18.372 19.000 0.131 0.000 0.819 213 A HN 0.249 nan 8.150 nan 0.000 0.442 214 I N -0.472 120.206 120.570 0.179 0.000 2.315 214 I HA -0.184 3.792 4.170 -0.323 0.000 0.248 214 I C 2.212 178.472 176.117 0.238 0.000 1.117 214 I CA 1.068 62.497 61.300 0.216 0.000 1.404 214 I CB -0.003 38.106 38.000 0.182 0.000 1.071 214 I HN 0.166 nan 8.210 nan 0.000 0.419 215 V N 1.259 121.282 119.914 0.180 0.000 2.282 215 V HA -0.341 3.585 4.120 -0.323 0.000 0.249 215 V C 2.314 178.476 176.094 0.113 0.000 1.057 215 V CA 2.392 64.771 62.300 0.133 0.000 1.032 215 V CB -0.728 31.147 31.823 0.087 0.000 0.645 215 V HN 0.491 nan 8.190 nan 0.000 0.447 216 E N -1.122 119.149 120.200 0.119 0.000 2.085 216 E HA -0.286 3.870 4.350 -0.323 0.000 0.194 216 E C 2.118 178.798 176.600 0.133 0.000 0.994 216 E CA 1.886 58.348 56.400 0.104 0.000 0.801 216 E CB -0.321 29.441 29.700 0.103 0.000 0.743 216 E HN 0.754 nan 8.360 nan 0.000 0.453 217 Y N 1.415 121.761 120.300 0.077 0.000 2.145 217 Y HA -0.212 4.143 4.550 -0.325 0.000 0.286 217 Y C 1.929 177.902 175.900 0.122 0.000 1.145 217 Y CA 1.448 59.601 58.100 0.088 0.000 1.148 217 Y CB -0.281 38.234 38.460 0.091 0.000 0.981 217 Y HN -0.058 nan 8.280 nan 0.000 0.507 218 L N -0.072 121.185 121.223 0.057 0.000 2.046 218 L HA -0.254 3.892 4.340 -0.323 0.000 0.208 218 L C 2.670 179.553 176.870 0.022 0.000 1.077 218 L CA 1.853 56.731 54.840 0.063 0.000 0.747 218 L CB -0.715 41.482 42.059 0.229 0.000 0.896 218 L HN 0.274 nan 8.230 nan 0.000 0.432 219 Q N -0.127 119.666 119.800 -0.012 0.000 2.077 219 Q HA -0.288 3.858 4.340 -0.323 0.000 0.206 219 Q C 2.260 178.235 176.000 -0.041 0.000 0.989 219 Q CA 1.945 57.727 55.803 -0.036 0.000 0.853 219 Q CB 0.021 28.736 28.738 -0.038 0.000 0.907 219 Q HN 0.503 nan 8.270 nan 0.000 0.418 220 Q N -0.352 119.403 119.800 -0.075 0.000 2.079 220 Q HA -0.183 3.963 4.340 -0.323 0.000 0.200 220 Q C 2.010 177.920 176.000 -0.151 0.000 0.974 220 Q CA 1.436 57.184 55.803 -0.092 0.000 0.840 220 Q CB -0.040 28.654 28.738 -0.072 0.000 0.898 220 Q HN 0.071 nan 8.270 nan 0.000 0.430 221 K N 0.094 120.318 120.400 -0.293 0.000 2.057 221 K HA -0.140 3.986 4.320 -0.323 0.000 0.206 221 K C 0.848 177.265 176.600 -0.305 0.000 1.050 221 K CA 1.387 57.450 56.287 -0.374 0.000 0.935 221 K CB -0.032 32.065 32.500 -0.672 0.000 0.715 221 K HN 0.196 nan 8.250 nan 0.000 0.439 222 Y N -0.215 120.005 120.300 -0.134 0.000 2.485 222 Y HA 0.409 4.766 4.550 -0.322 0.000 0.260 222 Y C 0.234 176.099 175.900 -0.059 0.000 1.173 222 Y CA 0.083 58.146 58.100 -0.061 0.000 1.252 222 Y CB 0.337 38.790 38.460 -0.011 0.000 1.123 222 Y HN 0.138 nan 8.280 nan 0.000 0.524 223 A N 0.839 123.677 122.820 0.031 0.000 2.466 223 A HA -0.237 3.890 4.320 -0.323 0.000 0.295 223 A C -0.398 177.192 177.584 0.010 0.000 1.465 223 A CA 0.464 52.504 52.037 0.004 0.000 0.744 223 A CB -2.326 16.671 19.000 -0.006 0.000 1.098 223 A HN 0.445 nan 8.150 nan 0.000 0.402 224 L N 0.799 122.018 121.223 -0.006 0.000 2.325 224 L HA 0.471 4.617 4.340 -0.323 0.000 0.279 224 L C 0.746 177.577 176.870 -0.066 0.000 1.054 224 L CA -0.818 53.990 54.840 -0.054 0.000 0.804 224 L CB 1.055 43.033 42.059 -0.134 0.000 1.200 224 L HN 0.254 nan 8.230 nan 0.000 0.436 225 K N 1.592 121.952 120.400 -0.068 0.000 2.095 225 K HA 0.250 4.376 4.320 -0.323 0.000 0.252 225 K C -0.335 176.211 176.600 -0.089 0.000 0.977 225 K CA -0.550 55.699 56.287 -0.063 0.000 0.900 225 K CB 0.946 33.420 32.500 -0.043 0.000 1.060 225 K HN 0.406 nan 8.250 nan 0.000 0.449 226 N N 2.089 120.743 118.700 -0.077 0.000 3.111 226 N HA -0.043 4.503 4.740 -0.323 0.000 0.302 226 N C 0.119 175.582 175.510 -0.078 0.000 1.317 226 N CA -0.104 52.893 53.050 -0.089 0.000 1.151 226 N CB -0.182 38.262 38.487 -0.071 0.000 1.456 226 N HN 0.431 nan 8.380 nan 0.000 0.547 227 N N -0.688 117.964 118.700 -0.080 0.000 2.240 227 N HA 0.128 4.674 4.740 -0.323 0.000 0.240 227 N C -0.056 175.423 175.510 -0.051 0.000 1.277 227 N CA -0.394 52.623 53.050 -0.056 0.000 0.873 227 N CB 0.002 38.465 38.487 -0.039 0.000 1.222 227 N HN 0.095 nan 8.380 nan 0.000 0.507 228 A N 0.557 123.332 122.820 -0.075 0.000 2.260 228 A HA 0.396 4.522 4.320 -0.323 0.000 0.278 228 A C 0.313 177.878 177.584 -0.032 0.000 1.269 228 A CA -0.302 51.704 52.037 -0.052 0.000 0.824 228 A CB -0.224 18.729 19.000 -0.078 0.000 1.238 228 A HN 0.427 nan 8.150 nan 0.000 0.507 229 C N 0.310 119.610 119.300 0.001 0.000 2.334 229 C HA 0.089 4.355 4.460 -0.323 0.000 0.395 229 C C 2.146 177.116 174.990 -0.033 0.000 1.507 229 C CA 0.728 59.759 59.018 0.021 0.000 1.494 229 C CB -1.245 26.534 27.740 0.064 0.000 2.509 229 C HN 0.874 nan 8.230 nan 0.000 0.599 230 T N 2.231 116.750 114.554 -0.059 0.000 2.746 230 T HA -0.120 4.037 4.350 -0.323 0.000 0.267 230 T C 0.381 174.809 174.700 -0.453 0.000 1.039 230 T CA 1.612 63.558 62.100 -0.256 0.000 1.142 230 T CB -0.143 68.575 68.868 -0.250 0.000 0.866 230 T HN 0.621 nan 8.240 nan 0.000 0.444 231 F N 2.618 122.587 119.950 0.030 0.000 2.453 231 F HA 0.348 4.680 4.527 -0.325 0.000 0.358 231 F C -2.132 173.695 175.800 0.045 0.000 1.129 231 F CA -2.551 55.472 58.000 0.038 0.000 1.200 231 F CB 0.889 39.909 39.000 0.033 0.000 1.431 231 F HN -0.035 nan 8.300 nan 0.000 0.503 232 P HA 0.051 nan 4.420 nan 0.000 0.274 232 P C -0.593 176.789 177.300 0.137 0.000 1.256 232 P CA -0.663 62.516 63.100 0.131 0.000 0.795 232 P CB 1.058 32.825 31.700 0.112 0.000 1.038 233 K N 0.735 121.201 120.400 0.111 0.000 2.383 233 K HA 0.277 4.403 4.320 -0.323 0.000 0.286 233 K C -1.102 175.546 176.600 0.079 0.000 1.051 233 K CA -0.275 56.072 56.287 0.099 0.000 0.974 233 K CB 0.045 32.599 32.500 0.090 0.000 0.968 233 K HN 0.173 nan 8.250 nan 0.000 0.475 234 V N 4.918 124.871 119.914 0.064 0.000 2.531 234 V HA 0.258 4.184 4.120 -0.323 0.000 0.301 234 V C -0.607 175.443 176.094 -0.074 0.000 1.034 234 V CA -0.856 61.419 62.300 -0.041 0.000 0.865 234 V CB 1.629 33.395 31.823 -0.096 0.000 0.995 234 V HN 0.817 nan 8.190 nan 0.000 0.424 235 E N 3.628 123.772 120.200 -0.094 0.000 2.191 235 E HA 0.595 4.751 4.350 -0.323 0.000 0.274 235 E C -1.609 174.888 176.600 -0.170 0.000 0.948 235 E CA -0.525 55.872 56.400 -0.005 0.000 0.802 235 E CB 2.326 32.163 29.700 0.227 0.000 1.137 235 E HN 0.509 nan 8.360 nan 0.000 0.397 236 F N 1.992 121.973 119.950 0.051 0.000 2.444 236 F HA 0.336 4.666 4.527 -0.328 0.000 0.342 236 F C 0.481 176.222 175.800 -0.099 0.000 1.121 236 F CA -0.553 57.513 58.000 0.109 0.000 0.997 236 F CB 1.119 40.154 39.000 0.059 0.000 1.130 236 F HN 0.298 nan 8.300 nan 0.000 0.454 237 H N 1.569 120.870 119.070 0.384 0.000 2.768 237 H HA 0.863 5.225 4.556 -0.324 0.000 0.371 237 H C -0.990 174.457 175.328 0.199 0.000 1.151 237 H CA -1.091 55.127 56.048 0.283 0.000 1.165 237 H CB 2.219 32.142 29.762 0.268 0.000 1.722 237 H HN 0.724 nan 8.280 nan 0.000 0.543 238 A N 0.669 123.634 122.820 0.241 0.000 2.572 238 A HA 0.357 4.483 4.320 -0.323 0.000 0.295 238 A C 0.650 178.284 177.584 0.083 0.000 1.072 238 A CA -0.180 51.879 52.037 0.037 0.000 0.691 238 A CB 1.229 20.248 19.000 0.032 0.000 1.291 238 A HN 0.701 nan 8.150 nan 0.000 0.404 239 S N 0.715 116.395 115.700 -0.033 0.000 2.446 239 S HA 0.244 4.520 4.470 -0.323 0.000 0.225 239 S C 1.172 175.759 174.600 -0.021 0.000 1.016 239 S CA 0.881 59.102 58.200 0.036 0.000 0.943 239 S CB -0.381 62.827 63.200 0.014 0.000 0.786 239 S HN 1.495 nan 8.310 nan 0.000 0.508 240 G N 1.156 109.916 108.800 -0.066 0.000 2.509 240 G HA2 0.300 4.066 3.960 -0.323 0.000 0.269 240 G HA3 0.300 4.066 3.960 -0.323 0.000 0.269 240 G C -0.911 173.926 174.900 -0.105 0.000 1.416 240 G CA -0.498 44.539 45.100 -0.104 0.000 1.052 240 G HN 0.262 nan 8.290 nan 0.000 0.542 241 D N -0.340 119.932 120.400 -0.214 0.000 2.358 241 D HA -0.005 4.441 4.640 -0.323 0.000 0.258 241 D C 1.396 177.683 176.300 -0.021 0.000 1.223 241 D CA -0.211 53.664 54.000 -0.209 0.000 0.886 241 D CB 1.543 41.997 40.800 -0.577 0.000 1.120 241 D HN -0.033 nan 8.370 nan 0.000 0.482 242 V N 6.231 126.163 119.914 0.029 0.000 2.626 242 V HA -0.197 3.729 4.120 -0.323 0.000 0.252 242 V C 2.061 178.217 176.094 0.102 0.000 1.067 242 V CA 0.896 63.246 62.300 0.083 0.000 1.081 242 V CB -0.282 31.591 31.823 0.084 0.000 0.686 242 V HN 0.591 nan 8.190 nan 0.000 0.468 243 I N -1.065 119.578 120.570 0.120 0.000 2.226 243 I HA -0.187 3.789 4.170 -0.323 0.000 0.245 243 I C 2.327 178.588 176.117 0.241 0.000 1.100 243 I CA 1.527 62.918 61.300 0.152 0.000 1.374 243 I CB -1.488 36.624 38.000 0.186 0.000 1.057 243 I HN 0.440 nan 8.210 nan 0.000 0.413 244 W N 1.025 122.319 121.300 -0.010 0.000 2.338 244 W HA -0.168 4.299 4.660 -0.322 0.000 0.304 244 W C 2.590 179.109 176.519 -0.001 0.000 1.212 244 W CA 0.743 58.086 57.345 -0.003 0.000 1.264 244 W CB -1.344 28.120 29.460 0.006 0.000 1.142 244 W HN 0.080 nan 8.180 nan 0.000 0.512 245 L N 0.556 121.922 121.223 0.238 0.000 1.994 245 L HA -0.202 3.945 4.340 -0.323 0.000 0.208 245 L C 2.277 179.197 176.870 0.083 0.000 1.071 245 L CA 2.052 56.996 54.840 0.173 0.000 0.745 245 L CB -0.759 41.403 42.059 0.172 0.000 0.892 245 L HN -0.035 nan 8.230 nan 0.000 0.431 246 E N -0.787 119.374 120.200 -0.065 0.000 2.110 246 E HA -0.266 3.890 4.350 -0.323 0.000 0.193 246 E C 2.293 178.709 176.600 -0.306 0.000 0.988 246 E CA 0.911 57.083 56.400 -0.381 0.000 0.804 246 E CB -0.186 29.298 29.700 -0.360 0.000 0.745 246 E HN 0.403 nan 8.360 nan 0.000 0.458 247 R N 0.650 121.073 120.500 -0.128 0.000 2.103 247 R HA -0.199 3.947 4.340 -0.323 0.000 0.242 247 R C 2.278 178.528 176.300 -0.083 0.000 1.142 247 R CA 1.448 57.487 56.100 -0.103 0.000 0.960 247 R CB 0.087 30.343 30.300 -0.074 0.000 0.858 247 R HN 0.130 nan 8.270 nan 0.000 0.439 248 Q N -0.452 119.342 119.800 -0.009 0.000 2.123 248 Q HA -0.041 4.105 4.340 -0.323 0.000 0.199 248 Q C 2.037 178.070 176.000 0.056 0.000 0.966 248 Q CA 1.406 57.286 55.803 0.129 0.000 0.845 248 Q CB -0.327 28.554 28.738 0.238 0.000 0.907 248 Q HN 0.379 nan 8.270 nan 0.000 0.439 249 A N 1.821 124.407 122.820 -0.390 0.000 1.892 249 A HA -0.246 3.881 4.320 -0.323 0.000 0.218 249 A C 2.071 179.362 177.584 -0.489 0.000 1.188 249 A CA 1.835 53.194 52.037 -1.130 0.000 0.631 249 A CB -0.441 17.547 19.000 -1.687 0.000 0.822 249 A HN 0.312 nan 8.150 nan 0.000 0.447 250 K N -0.653 119.546 120.400 -0.336 0.000 2.103 250 K HA -0.161 3.965 4.320 -0.323 0.000 0.207 250 K C 1.822 178.378 176.600 -0.074 0.000 1.048 250 K CA 1.404 57.580 56.287 -0.186 0.000 0.930 250 K CB -0.139 32.268 32.500 -0.155 0.000 0.716 250 K HN 0.470 nan 8.250 nan 0.000 0.444 251 E N -0.265 119.933 120.200 -0.004 0.000 2.112 251 E HA -0.125 4.031 4.350 -0.323 0.000 0.190 251 E C 1.811 178.454 176.600 0.071 0.000 0.979 251 E CA 0.924 57.345 56.400 0.036 0.000 0.814 251 E CB -0.144 29.589 29.700 0.054 0.000 0.762 251 E HN 0.404 nan 8.360 nan 0.000 0.460 252 W N 1.082 122.342 121.300 -0.067 0.000 2.476 252 W HA 0.084 4.773 4.660 0.047 0.000 0.281 252 W C 2.141 178.649 176.519 -0.017 0.000 1.230 252 W CA 0.396 57.739 57.345 -0.002 0.000 1.287 252 W CB -0.418 29.112 29.460 0.118 0.000 1.108 252 W HN -0.006 nan 8.180 nan 0.000 0.567 253 L N 0.032 121.333 121.223 0.130 0.000 2.240 253 L HA -0.021 4.125 4.340 -0.323 0.000 0.211 253 L C 1.700 178.601 176.870 0.052 0.000 1.106 253 L CA 0.453 55.335 54.840 0.070 0.000 0.793 253 L CB -0.829 41.220 42.059 -0.017 0.000 0.927 253 L HN -0.226 nan 8.230 nan 0.000 0.446 254 K N 0.000 120.416 120.400 0.027 0.000 2.780 254 K HA 0.000 4.126 4.320 -0.323 0.000 0.191 254 K CA 0.000 56.295 56.287 0.014 0.000 0.838 254 K CB 0.000 32.497 32.500 -0.005 0.000 1.064 254 K HN 0.000 nan 8.250 nan 0.000 0.543