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 1sva_1_1 DATA FIRST_RESID 14 DATA SEQUENCE PKKPKEPVQV PKLVIKGGIE VLGVKTGVDS FTEVECFLNP QMGNPDEHQK DATA SEQUENCE GLSKSLAAEK QFTDDSPDKE QLPCYSVARI PLPNINEDLT CGNILMWEAV DATA SEQUENCE TVKTEVIGVT AMLNLHSGTQ KTHENGAGKP IQGSNFHFFA VGGEPLELQG DATA SEQUENCE VLANYRTKYP AQTVTPKNAT VDSQQMNTDH KAVLDKDNAY PVECWVPDPS DATA SEQUENCE KNENTRYFGT YTGGENVPPV LHITNTATTV LLDEQGVGPL CKADSLYVSA DATA SEQUENCE VDICGLFTNT SGTQQWKGLP RYFKITLRKR SVKNPYPISF LLSDLINRRT DATA SEQUENCE QRVDGQPMIG MSSQVEEVRV YEDTEELPGD PDMIRYIDEF GQTTTRMQ 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 14 P HA 0.000 nan 4.420 nan 0.000 0.216 14 P C 0.000 177.300 177.300 0.000 0.000 1.155 14 P CA 0.000 63.100 63.100 0.000 0.000 0.800 14 P CB 0.000 31.700 31.700 -0.000 0.000 0.726 15 K N 0.972 121.372 120.400 0.000 0.000 2.265 15 K HA 0.409 4.729 4.320 0.000 0.000 0.267 15 K C -0.001 176.599 176.600 0.000 0.000 0.994 15 K CA -0.372 55.915 56.287 0.000 0.000 0.860 15 K CB 1.968 34.468 32.500 0.000 0.000 1.099 15 K HN 0.397 nan 8.250 nan 0.000 0.448 16 K N 4.087 124.487 120.400 0.001 0.000 2.202 16 K HA 0.247 4.567 4.320 0.000 0.000 0.264 16 K C -1.875 174.726 176.600 0.001 0.000 1.010 16 K CA -1.178 55.109 56.287 0.001 0.000 0.940 16 K CB 0.497 32.998 32.500 0.001 0.000 0.983 16 K HN 0.319 nan 8.250 nan 0.000 0.475 17 P HA 0.078 nan 4.420 nan 0.000 0.273 17 P C -1.192 176.109 177.300 0.002 0.000 1.250 17 P CA -0.274 62.827 63.100 0.001 0.000 0.793 17 P CB 0.596 32.297 31.700 0.001 0.000 1.011 18 K N 0.001 120.402 120.400 0.002 0.000 2.155 18 K HA 0.290 4.610 4.320 0.000 0.000 0.237 18 K C 0.446 177.048 176.600 0.003 0.000 1.040 18 K CA -0.369 55.920 56.287 0.002 0.000 0.912 18 K CB 0.113 32.614 32.500 0.002 0.000 1.137 18 K HN 0.360 nan 8.250 nan 0.000 0.498 19 E N 0.845 121.047 120.200 0.004 0.000 2.301 19 E HA 0.214 4.564 4.350 0.000 0.000 0.275 19 E C -2.146 174.457 176.600 0.005 0.000 1.030 19 E CA -1.928 54.475 56.400 0.004 0.000 0.852 19 E CB 0.312 30.015 29.700 0.005 0.000 1.060 19 E HN 0.337 nan 8.360 nan 0.000 0.401 20 P HA -0.043 nan 4.420 nan 0.000 0.265 20 P C -0.918 176.387 177.300 0.009 0.000 1.193 20 P CA -0.151 62.953 63.100 0.007 0.000 0.765 20 P CB 0.327 32.031 31.700 0.007 0.000 0.823 21 V N 2.339 122.259 119.914 0.009 0.000 2.872 21 V HA 0.005 4.125 4.120 0.000 0.000 0.307 21 V C 0.732 176.835 176.094 0.015 0.000 1.072 21 V CA -0.409 61.898 62.300 0.012 0.000 1.148 21 V CB -0.035 31.795 31.823 0.012 0.000 0.954 21 V HN 0.461 nan 8.190 nan 0.000 0.490 22 Q N 1.867 121.678 119.800 0.018 0.000 2.340 22 Q HA 0.591 4.931 4.340 0.000 0.000 0.249 22 Q C -0.257 175.762 176.000 0.030 0.000 0.957 22 Q CA -0.035 55.781 55.803 0.023 0.000 0.882 22 Q CB 1.820 30.572 28.738 0.023 0.000 1.235 22 Q HN 0.921 nan 8.270 nan 0.000 0.439 23 V N 0.708 120.644 119.914 0.037 0.000 3.120 23 V HA 0.542 4.662 4.120 0.000 0.000 0.303 23 V C -2.570 173.562 176.094 0.063 0.000 1.238 23 V CA -1.904 60.427 62.300 0.052 0.000 1.008 23 V CB 1.995 33.846 31.823 0.045 0.000 1.064 23 V HN 0.729 nan 8.190 nan 0.000 0.434 24 P HA -0.026 nan 4.420 nan 0.000 0.257 24 P C -0.547 176.775 177.300 0.036 0.000 1.153 24 P CA 0.303 63.474 63.100 0.119 0.000 0.762 24 P CB 0.257 32.111 31.700 0.257 0.000 0.743 25 K N 4.091 124.497 120.400 0.011 0.000 2.363 25 K HA 0.095 4.415 4.320 0.000 0.000 0.289 25 K C 0.243 176.807 176.600 -0.061 0.000 1.063 25 K CA -0.679 55.599 56.287 -0.016 0.000 0.967 25 K CB 0.039 32.534 32.500 -0.008 0.000 0.987 25 K HN 0.388 nan 8.250 nan 0.000 0.473 26 L N 5.221 126.410 121.223 -0.056 0.000 2.490 26 L HA -0.013 4.327 4.340 0.000 0.000 0.274 26 L C 0.369 177.198 176.870 -0.069 0.000 1.201 26 L CA 0.426 55.218 54.840 -0.081 0.000 0.869 26 L CB 1.278 43.305 42.059 -0.054 0.000 1.123 26 L HN 0.603 nan 8.230 nan 0.000 0.484 27 V N 5.850 125.712 119.914 -0.087 0.000 2.788 27 V HA 0.341 4.461 4.120 0.000 0.000 0.241 27 V C 0.537 176.603 176.094 -0.046 0.000 1.083 27 V CA 1.006 63.269 62.300 -0.061 0.000 1.103 27 V CB 0.310 32.092 31.823 -0.068 0.000 0.800 27 V HN 0.799 nan 8.190 nan 0.000 0.476 28 I N -0.320 120.217 120.570 -0.055 0.000 2.842 28 I HA 0.415 4.585 4.170 0.000 0.000 0.296 28 I C -1.807 174.282 176.117 -0.046 0.000 1.538 28 I CA -0.619 60.657 61.300 -0.040 0.000 0.994 28 I CB 1.892 39.875 38.000 -0.030 0.000 1.372 28 I HN 0.083 nan 8.210 nan 0.000 0.478 29 K N 5.043 125.422 120.400 -0.035 0.000 2.508 29 K HA 0.906 5.226 4.320 0.000 0.000 0.260 29 K C -0.897 175.688 176.600 -0.025 0.000 0.949 29 K CA 0.092 56.359 56.287 -0.033 0.000 0.834 29 K CB 2.477 34.961 32.500 -0.027 0.000 1.365 29 K HN 1.086 nan 8.250 nan 0.000 0.437 30 G N 0.992 109.777 108.800 -0.025 0.000 2.455 30 G HA2 0.300 4.260 3.960 0.000 0.000 0.223 30 G HA3 0.300 4.260 3.960 0.000 0.000 0.223 30 G C -0.585 174.302 174.900 -0.022 0.000 1.226 30 G CA -0.333 44.756 45.100 -0.019 0.000 0.948 30 G HN 0.823 nan 8.290 nan 0.000 0.478 31 G N -1.019 107.768 108.800 -0.021 0.000 2.531 31 G HA2 0.527 4.487 3.960 0.000 0.000 0.281 31 G HA3 0.527 4.487 3.960 0.000 0.000 0.281 31 G C 1.155 176.032 174.900 -0.039 0.000 1.382 31 G CA 0.313 45.398 45.100 -0.026 0.000 1.045 31 G HN 1.117 nan 8.290 nan 0.000 0.533 32 I N -0.055 120.488 120.570 -0.045 0.000 2.315 32 I HA -0.159 4.011 4.170 0.000 0.000 0.251 32 I C 2.455 178.543 176.117 -0.049 0.000 1.125 32 I CA 1.750 63.014 61.300 -0.061 0.000 1.392 32 I CB -0.329 37.630 38.000 -0.069 0.000 1.065 32 I HN 0.608 nan 8.210 nan 0.000 0.424 33 E N 0.010 120.189 120.200 -0.034 0.000 2.058 33 E HA -0.214 4.136 4.350 0.000 0.000 0.194 33 E C 2.205 178.793 176.600 -0.019 0.000 0.997 33 E CA 1.842 58.228 56.400 -0.023 0.000 0.801 33 E CB -0.878 28.812 29.700 -0.017 0.000 0.746 33 E HN 0.366 nan 8.360 nan 0.000 0.450 34 V N 1.328 121.228 119.914 -0.024 0.000 2.511 34 V HA -0.320 3.800 4.120 0.000 0.000 0.257 34 V C 2.195 178.279 176.094 -0.016 0.000 1.088 34 V CA 1.624 63.911 62.300 -0.021 0.000 1.098 34 V CB -0.654 31.150 31.823 -0.031 0.000 0.674 34 V HN 0.282 nan 8.190 nan 0.000 0.470 35 L N 0.343 121.551 121.223 -0.025 0.000 2.013 35 L HA -0.187 4.153 4.340 0.000 0.000 0.212 35 L C 2.629 179.521 176.870 0.037 0.000 1.073 35 L CA 1.911 56.744 54.840 -0.012 0.000 0.753 35 L CB -1.125 40.910 42.059 -0.041 0.000 0.890 35 L HN 0.497 nan 8.230 nan 0.000 0.432 36 G N -0.547 108.269 108.800 0.026 0.000 2.516 36 G HA2 -0.172 3.788 3.960 0.000 0.000 0.221 36 G HA3 -0.172 3.788 3.960 0.000 0.000 0.221 36 G C 0.746 175.671 174.900 0.042 0.000 1.107 36 G CA 0.100 45.222 45.100 0.037 0.000 0.747 36 G HN 0.167 nan 8.290 nan 0.000 0.567 37 V N 0.983 120.918 119.914 0.035 0.000 2.540 37 V HA 0.049 4.169 4.120 0.000 0.000 0.297 37 V C 0.706 176.832 176.094 0.053 0.000 1.024 37 V CA 0.023 62.343 62.300 0.033 0.000 1.105 37 V CB 1.088 32.922 31.823 0.019 0.000 0.938 37 V HN 0.189 nan 8.190 nan 0.000 0.482 38 K N 4.382 124.807 120.400 0.041 0.000 2.262 38 K HA 0.213 4.533 4.320 0.000 0.000 0.288 38 K C 0.603 177.226 176.600 0.039 0.000 1.090 38 K CA -0.147 56.165 56.287 0.043 0.000 0.918 38 K CB 0.455 32.971 32.500 0.026 0.000 1.139 38 K HN 0.938 nan 8.250 nan 0.000 0.462 39 T N -0.413 114.177 114.554 0.060 0.000 2.810 39 T HA 0.423 4.773 4.350 0.000 0.000 0.277 39 T C 0.926 175.649 174.700 0.039 0.000 0.973 39 T CA -0.979 61.154 62.100 0.056 0.000 0.949 39 T CB 1.362 70.291 68.868 0.102 0.000 1.075 39 T HN 0.439 nan 8.240 nan 0.000 0.537 40 G N -0.752 108.070 108.800 0.037 0.000 2.510 40 G HA2 0.409 4.369 3.960 0.000 0.000 0.280 40 G HA3 0.409 4.369 3.960 0.000 0.000 0.280 40 G C 0.910 175.821 174.900 0.018 0.000 1.386 40 G CA -0.469 44.645 45.100 0.024 0.000 1.047 40 G HN 0.591 nan 8.290 nan 0.000 0.527 41 V N 0.298 120.218 119.914 0.011 0.000 2.379 41 V HA -0.047 4.073 4.120 0.000 0.000 0.245 41 V C 1.714 177.830 176.094 0.037 0.000 1.044 41 V CA 1.832 64.131 62.300 -0.002 0.000 1.036 41 V CB -0.281 31.540 31.823 -0.002 0.000 0.664 41 V HN 0.557 nan 8.190 nan 0.000 0.453 42 D N 0.146 120.586 120.400 0.067 0.000 2.342 42 D HA 0.093 4.733 4.640 0.000 0.000 0.221 42 D C 1.137 177.552 176.300 0.191 0.000 1.101 42 D CA 0.327 54.397 54.000 0.115 0.000 0.837 42 D CB 0.223 41.082 40.800 0.097 0.000 0.938 42 D HN 0.521 nan 8.370 nan 0.000 0.508 43 S N 0.773 116.572 115.700 0.165 0.000 2.596 43 S HA 0.404 4.874 4.470 0.000 0.000 0.260 43 S C -0.095 174.709 174.600 0.341 0.000 1.336 43 S CA -0.520 57.781 58.200 0.169 0.000 0.993 43 S CB 0.508 63.782 63.200 0.123 0.000 0.923 43 S HN 0.185 nan 8.310 nan 0.000 0.567 44 F N -1.432 118.597 119.950 0.131 0.000 2.631 44 F HA 0.779 5.306 4.527 0.000 0.000 0.308 44 F C -0.621 175.226 175.800 0.078 0.000 1.097 44 F CA -0.490 57.593 58.000 0.138 0.000 0.952 44 F CB 1.506 40.565 39.000 0.098 0.000 1.307 44 F HN 0.836 nan 8.300 nan 0.000 0.450 45 T N -0.766 113.929 114.554 0.235 0.000 2.903 45 T HA 0.585 4.935 4.350 0.000 0.000 0.299 45 T C -1.627 173.101 174.700 0.047 0.000 1.093 45 T CA -0.686 61.421 62.100 0.012 0.000 1.002 45 T CB 2.123 70.921 68.868 -0.117 0.000 1.127 45 T HN 0.829 nan 8.240 nan 0.000 0.488 46 E N 1.810 122.013 120.200 0.006 0.000 2.158 46 E HA 0.569 4.919 4.350 0.000 0.000 0.271 46 E C -1.016 175.556 176.600 -0.046 0.000 0.911 46 E CA -1.058 55.353 56.400 0.020 0.000 0.767 46 E CB 2.307 32.045 29.700 0.064 0.000 1.120 46 E HN 0.461 nan 8.360 nan 0.000 0.405 47 V N 3.652 123.527 119.914 -0.066 0.000 2.334 47 V HA 0.170 4.290 4.120 0.000 0.000 0.281 47 V C -0.163 175.867 176.094 -0.107 0.000 1.016 47 V CA -0.681 61.559 62.300 -0.101 0.000 0.832 47 V CB 1.019 32.757 31.823 -0.141 0.000 0.999 47 V HN 0.624 nan 8.190 nan 0.000 0.439 48 E N 3.957 124.078 120.200 -0.132 0.000 2.231 48 E HA 0.743 5.093 4.350 0.000 0.000 0.277 48 E C -0.316 176.149 176.600 -0.225 0.000 0.999 48 E CA -0.455 55.780 56.400 -0.274 0.000 0.827 48 E CB 2.121 31.684 29.700 -0.227 0.000 1.101 48 E HN 0.910 nan 8.360 nan 0.000 0.393 49 C N 0.528 119.668 119.300 -0.265 0.000 3.279 49 C HA 0.794 5.254 4.460 0.000 0.000 0.362 49 C C -1.802 173.276 174.990 0.147 0.000 1.706 49 C CA -0.994 57.999 59.018 -0.042 0.000 1.128 49 C CB 0.088 27.739 27.740 -0.149 0.000 1.990 49 C HN 0.970 nan 8.230 nan 0.000 0.416 50 F N -1.007 118.915 119.950 -0.046 0.000 2.978 50 F HA 0.852 5.379 4.527 0.000 0.000 0.324 50 F C -2.279 173.553 175.800 0.053 0.000 1.157 50 F CA -1.369 56.687 58.000 0.093 0.000 0.879 50 F CB 0.426 39.478 39.000 0.087 0.000 1.364 50 F HN 0.751 nan 8.300 nan 0.000 0.465 51 L N 1.758 123.145 121.223 0.274 0.000 2.424 51 L HA 0.502 4.842 4.340 0.000 0.000 0.258 51 L C -1.118 175.957 176.870 0.342 0.000 0.995 51 L CA -0.983 53.929 54.840 0.119 0.000 0.821 51 L CB 2.381 44.506 42.059 0.111 0.000 1.383 51 L HN 0.650 nan 8.230 nan 0.000 0.410 52 N N 1.734 120.572 118.700 0.230 0.000 2.472 52 N HA 0.496 5.236 4.740 0.000 0.000 0.289 52 N C -2.596 173.019 175.510 0.175 0.000 1.156 52 N CA -1.188 52.003 53.050 0.236 0.000 0.940 52 N CB 1.932 40.544 38.487 0.207 0.000 1.200 52 N HN 0.322 nan 8.380 nan 0.000 0.511 53 P HA 0.180 nan 4.420 nan 0.000 0.285 53 P C -1.055 176.323 177.300 0.130 0.000 1.259 53 P CA -0.297 62.889 63.100 0.142 0.000 0.794 53 P CB 0.996 32.778 31.700 0.136 0.000 0.940 54 Q N 3.617 123.493 119.800 0.126 0.000 2.706 54 Q HA 0.265 4.605 4.340 0.000 0.000 0.250 54 Q C 0.463 176.538 176.000 0.125 0.000 1.120 54 Q CA -0.427 55.448 55.803 0.121 0.000 0.972 54 Q CB 1.147 29.958 28.738 0.121 0.000 1.173 54 Q HN 0.445 nan 8.270 nan 0.000 0.522 55 M N -0.585 119.097 119.600 0.137 0.000 2.563 55 M HA 0.162 4.642 4.480 0.000 0.000 0.231 55 M C 1.089 177.501 176.300 0.185 0.000 1.136 55 M CA 0.408 55.811 55.300 0.172 0.000 1.026 55 M CB -0.245 32.484 32.600 0.215 0.000 1.597 55 M HN 0.675 nan 8.290 nan 0.000 0.495 56 G N 0.687 109.572 108.800 0.141 0.000 3.102 56 G HA2 -0.231 3.729 3.960 0.000 0.000 0.200 56 G HA3 -0.231 3.729 3.960 0.000 0.000 0.200 56 G C 0.052 175.010 174.900 0.096 0.000 1.685 56 G CA -0.177 44.996 45.100 0.121 0.000 1.299 56 G HN 0.366 nan 8.290 nan 0.000 0.576 57 N N 0.673 119.433 118.700 0.100 0.000 2.606 57 N HA -0.097 4.643 4.740 0.000 0.000 0.274 57 N C -1.018 174.525 175.510 0.055 0.000 1.242 57 N CA 1.009 54.105 53.050 0.077 0.000 0.648 57 N CB -0.669 37.858 38.487 0.067 0.000 0.904 57 N HN 0.530 nan 8.380 nan 0.000 0.550 58 P HA -0.239 nan 4.420 nan 0.000 0.211 58 P C 0.509 177.821 177.300 0.020 0.000 1.181 58 P CA 1.826 64.946 63.100 0.033 0.000 0.929 58 P CB 0.267 31.983 31.700 0.025 0.000 0.789 59 D N -1.264 119.146 120.400 0.016 0.000 2.489 59 D HA 0.046 4.686 4.640 0.000 0.000 0.232 59 D C 1.415 177.688 176.300 -0.045 0.000 1.230 59 D CA -0.319 53.674 54.000 -0.012 0.000 1.101 59 D CB -0.429 40.377 40.800 0.010 0.000 1.198 59 D HN 0.162 nan 8.370 nan 0.000 0.611 60 E N -0.642 119.471 120.200 -0.144 0.000 2.290 60 E HA -0.062 4.288 4.350 0.000 0.000 0.199 60 E C 1.406 177.926 176.600 -0.133 0.000 0.912 60 E CA 0.518 56.821 56.400 -0.162 0.000 0.924 60 E CB -0.920 28.640 29.700 -0.234 0.000 0.901 60 E HN 0.578 nan 8.360 nan 0.000 0.487 61 H N 1.073 120.158 119.070 0.025 0.000 2.568 61 H HA 0.125 4.681 4.556 0.000 0.000 0.275 61 H C 0.134 175.482 175.328 0.032 0.000 1.028 61 H CA 0.718 56.782 56.048 0.026 0.000 1.173 61 H CB 0.048 29.820 29.762 0.017 0.000 1.335 61 H HN 0.167 nan 8.280 nan 0.000 0.614 62 Q N 0.651 120.513 119.800 0.104 0.000 3.394 62 Q HA 0.197 4.537 4.340 0.000 0.000 0.285 62 Q C -0.613 175.437 176.000 0.083 0.000 0.866 62 Q CA -0.275 55.583 55.803 0.091 0.000 0.844 62 Q CB 1.158 29.936 28.738 0.067 0.000 1.472 62 Q HN 0.244 nan 8.270 nan 0.000 0.401 63 K N -0.333 120.119 120.400 0.086 0.000 2.118 63 K HA 0.440 4.760 4.320 0.000 0.000 0.264 63 K C 0.770 177.437 176.600 0.111 0.000 1.000 63 K CA 0.270 56.609 56.287 0.086 0.000 0.929 63 K CB 0.901 33.446 32.500 0.075 0.000 1.021 63 K HN 0.600 nan 8.250 nan 0.000 0.463 64 G N 1.805 110.675 108.800 0.118 0.000 2.295 64 G HA2 -0.250 3.710 3.960 0.000 0.000 0.287 64 G HA3 -0.250 3.710 3.960 0.000 0.000 0.287 64 G C -0.435 174.566 174.900 0.168 0.000 1.055 64 G CA 0.148 45.330 45.100 0.137 0.000 0.922 64 G HN 0.403 nan 8.290 nan 0.000 0.503 65 L N -0.597 120.727 121.223 0.169 0.000 2.518 65 L HA 0.642 4.982 4.340 0.000 0.000 0.257 65 L C 0.513 177.493 176.870 0.183 0.000 0.980 65 L CA -0.527 54.429 54.840 0.194 0.000 0.837 65 L CB 2.229 44.383 42.059 0.158 0.000 1.410 65 L HN 0.409 nan 8.230 nan 0.000 0.410 66 S N 0.472 116.302 115.700 0.217 0.000 2.713 66 S HA 0.503 4.973 4.470 0.000 0.000 0.283 66 S C -0.431 174.224 174.600 0.091 0.000 1.161 66 S CA -0.794 57.527 58.200 0.203 0.000 0.999 66 S CB 1.912 65.315 63.200 0.339 0.000 1.039 66 S HN 0.591 nan 8.310 nan 0.000 0.548 67 K N 0.550 120.991 120.400 0.069 0.000 2.276 67 K HA 0.204 4.524 4.320 0.000 0.000 0.259 67 K C -0.073 176.509 176.600 -0.029 0.000 1.001 67 K CA -0.253 56.045 56.287 0.019 0.000 0.927 67 K CB 0.223 32.739 32.500 0.026 0.000 0.969 67 K HN 0.658 nan 8.250 nan 0.000 0.490 68 S N 2.013 117.678 115.700 -0.057 0.000 2.573 68 S HA -0.046 4.424 4.470 0.000 0.000 0.297 68 S C 0.085 174.623 174.600 -0.104 0.000 1.280 68 S CA -0.157 57.986 58.200 -0.095 0.000 1.061 68 S CB 0.031 63.180 63.200 -0.084 0.000 0.812 68 S HN 0.361 nan 8.310 nan 0.000 0.500 69 L N 2.706 123.828 121.223 -0.167 0.000 2.349 69 L HA 0.392 4.732 4.340 0.000 0.000 0.275 69 L C 0.727 177.523 176.870 -0.123 0.000 1.115 69 L CA -0.690 54.040 54.840 -0.184 0.000 0.820 69 L CB 0.625 42.465 42.059 -0.366 0.000 1.135 69 L HN 0.712 nan 8.230 nan 0.000 0.445 70 A N 2.836 125.606 122.820 -0.083 0.000 2.440 70 A HA 0.547 4.867 4.320 0.000 0.000 0.251 70 A C 0.461 178.004 177.584 -0.069 0.000 1.089 70 A CA 0.369 52.369 52.037 -0.061 0.000 0.779 70 A CB 0.727 19.704 19.000 -0.038 0.000 1.022 70 A HN 0.932 nan 8.150 nan 0.000 0.492 71 A N 1.889 124.669 122.820 -0.065 0.000 3.669 71 A HA 0.346 4.666 4.320 0.000 0.000 0.190 71 A C 0.751 178.293 177.584 -0.070 0.000 1.964 71 A CA 0.156 52.154 52.037 -0.064 0.000 1.580 71 A CB -0.495 18.472 19.000 -0.054 0.000 1.200 71 A HN 0.761 nan 8.150 nan 0.000 0.359 72 E N 1.262 121.424 120.200 -0.063 0.000 2.888 72 E HA 0.059 4.409 4.350 0.000 0.000 0.271 72 E C -0.311 176.234 176.600 -0.090 0.000 1.527 72 E CA -0.074 56.284 56.400 -0.070 0.000 1.700 72 E CB -0.372 29.302 29.700 -0.043 0.000 1.410 72 E HN 0.231 nan 8.360 nan 0.000 0.445 73 K N 1.176 121.503 120.400 -0.121 0.000 2.344 73 K HA -0.023 4.297 4.320 0.000 0.000 0.260 73 K C 0.386 176.882 176.600 -0.173 0.000 0.988 73 K CA 0.165 56.371 56.287 -0.135 0.000 0.909 73 K CB 0.419 32.828 32.500 -0.152 0.000 0.968 73 K HN 0.037 nan 8.250 nan 0.000 0.505 74 Q N 1.204 120.934 119.800 -0.116 0.000 2.230 74 Q HA 0.122 4.462 4.340 0.000 0.000 0.253 74 Q C 0.090 176.043 176.000 -0.077 0.000 0.919 74 Q CA 0.151 55.924 55.803 -0.050 0.000 0.908 74 Q CB 0.723 29.473 28.738 0.020 0.000 1.245 74 Q HN 0.473 nan 8.270 nan 0.000 0.437 75 F N 0.805 120.714 119.950 -0.068 0.000 2.147 75 F HA -0.292 4.235 4.527 0.000 0.000 0.301 75 F C 1.947 177.664 175.800 -0.138 0.000 1.084 75 F CA 2.118 60.057 58.000 -0.101 0.000 1.268 75 F CB -0.765 38.180 39.000 -0.092 0.000 1.009 75 F HN 0.645 nan 8.300 nan 0.000 0.486 76 T N -2.283 112.320 114.554 0.081 0.000 2.732 76 T HA -0.176 4.174 4.350 0.000 0.000 0.261 76 T C 1.181 175.849 174.700 -0.053 0.000 1.040 76 T CA 1.261 63.352 62.100 -0.015 0.000 1.145 76 T CB -0.470 68.395 68.868 -0.006 0.000 0.866 76 T HN 0.009 nan 8.240 nan 0.000 0.427 77 D N 2.135 122.508 120.400 -0.044 0.000 2.856 77 D HA 0.129 4.769 4.640 0.000 0.000 0.242 77 D C -0.780 175.465 176.300 -0.092 0.000 1.226 77 D CA -0.168 53.795 54.000 -0.061 0.000 0.855 77 D CB -0.498 40.276 40.800 -0.044 0.000 1.065 77 D HN 0.156 nan 8.370 nan 0.000 0.462 78 D N -0.015 120.309 120.400 -0.126 0.000 2.454 78 D HA 0.284 4.924 4.640 0.000 0.000 0.225 78 D C -1.344 174.842 176.300 -0.190 0.000 1.081 78 D CA -0.370 53.530 54.000 -0.166 0.000 0.864 78 D CB 0.438 41.107 40.800 -0.219 0.000 1.040 78 D HN -0.115 nan 8.370 nan 0.000 0.517 79 S N 4.852 120.473 115.700 -0.133 0.000 2.653 79 S HA 0.489 4.959 4.470 0.000 0.000 0.268 79 S C -2.929 171.646 174.600 -0.041 0.000 1.153 79 S CA -0.907 57.229 58.200 -0.106 0.000 1.036 79 S CB 1.383 64.535 63.200 -0.079 0.000 1.103 79 S HN 0.275 nan 8.310 nan 0.000 0.466 80 P HA 0.574 nan 4.420 nan 0.000 0.314 80 P C -1.352 175.987 177.300 0.064 0.000 1.306 80 P CA -0.559 62.564 63.100 0.038 0.000 0.782 80 P CB 0.975 32.720 31.700 0.074 0.000 1.337 81 D N -0.307 120.132 120.400 0.066 0.000 2.163 81 D HA 0.110 4.750 4.640 0.000 0.000 0.248 81 D C 0.975 177.327 176.300 0.087 0.000 1.035 81 D CA -0.383 53.656 54.000 0.065 0.000 0.872 81 D CB 2.029 42.856 40.800 0.045 0.000 1.183 81 D HN 0.395 nan 8.370 nan 0.000 0.445 82 K N 1.178 121.626 120.400 0.080 0.000 2.286 82 K HA -0.212 4.108 4.320 0.000 0.000 0.203 82 K C 0.830 177.483 176.600 0.089 0.000 1.045 82 K CA 1.484 57.819 56.287 0.081 0.000 0.935 82 K CB 0.189 32.723 32.500 0.056 0.000 0.737 82 K HN 0.168 nan 8.250 nan 0.000 0.460 83 E N 0.377 120.624 120.200 0.078 0.000 2.516 83 E HA -0.097 4.253 4.350 0.000 0.000 0.199 83 E C 0.827 177.493 176.600 0.110 0.000 1.069 83 E CA 0.792 57.241 56.400 0.082 0.000 0.876 83 E CB 0.261 29.995 29.700 0.057 0.000 0.843 83 E HN 0.454 nan 8.360 nan 0.000 0.530 84 Q N -0.562 119.314 119.800 0.127 0.000 2.189 84 Q HA 0.248 4.588 4.340 0.000 0.000 0.223 84 Q C -0.282 175.871 176.000 0.255 0.000 0.828 84 Q CA -0.059 55.846 55.803 0.170 0.000 0.967 84 Q CB 0.959 29.767 28.738 0.116 0.000 1.139 84 Q HN 0.154 nan 8.270 nan 0.000 0.497 85 L N 2.777 124.121 121.223 0.202 0.000 2.321 85 L HA 0.439 4.779 4.340 0.000 0.000 0.272 85 L C -2.488 174.477 176.870 0.158 0.000 1.050 85 L CA -1.817 53.133 54.840 0.185 0.000 0.893 85 L CB 0.610 42.744 42.059 0.124 0.000 1.272 85 L HN -0.214 nan 8.230 nan 0.000 0.435 86 P HA 0.115 nan 4.420 nan 0.000 0.269 86 P C -0.749 176.623 177.300 0.120 0.000 1.209 86 P CA -0.117 63.039 63.100 0.094 0.000 0.776 86 P CB 0.796 32.454 31.700 -0.070 0.000 0.876 87 C N 1.810 121.205 119.300 0.158 0.000 2.994 87 C HA 0.394 4.854 4.460 0.000 0.000 0.304 87 C C -0.656 174.524 174.990 0.316 0.000 1.273 87 C CA -0.677 58.493 59.018 0.254 0.000 1.537 87 C CB 0.601 28.460 27.740 0.199 0.000 2.001 87 C HN 0.460 nan 8.230 nan 0.000 0.471 88 Y N 1.741 122.103 120.300 0.104 0.000 2.729 88 Y HA 0.165 4.715 4.550 0.000 0.000 0.331 88 Y C 1.117 177.085 175.900 0.114 0.000 1.208 88 Y CA 0.507 58.677 58.100 0.116 0.000 1.521 88 Y CB -0.009 38.471 38.460 0.034 0.000 1.233 88 Y HN 0.613 nan 8.280 nan 0.000 0.539 89 S N 3.074 118.921 115.700 0.244 0.000 2.499 89 S HA 0.618 5.088 4.470 0.000 0.000 0.279 89 S C -0.273 174.420 174.600 0.156 0.000 1.219 89 S CA -0.739 57.564 58.200 0.173 0.000 1.062 89 S CB 1.699 64.991 63.200 0.152 0.000 0.978 89 S HN 0.515 nan 8.310 nan 0.000 0.489 90 V N 1.143 121.116 119.914 0.099 0.000 3.182 90 V HA 1.007 5.127 4.120 0.000 0.000 0.308 90 V C -1.367 174.726 176.094 -0.002 0.000 1.240 90 V CA -0.394 61.945 62.300 0.064 0.000 1.063 90 V CB 2.031 33.905 31.823 0.086 0.000 1.076 90 V HN 1.218 nan 8.190 nan 0.000 0.446 91 A N 2.690 125.491 122.820 -0.031 0.000 2.567 91 A HA 0.822 5.142 4.320 0.000 0.000 0.291 91 A C -1.325 176.185 177.584 -0.124 0.000 1.048 91 A CA -0.447 51.536 52.037 -0.090 0.000 0.661 91 A CB 1.465 20.366 19.000 -0.165 0.000 1.288 91 A HN 1.101 nan 8.150 nan 0.000 0.424 92 R N 1.836 122.225 120.500 -0.184 0.000 2.435 92 R HA 0.584 4.924 4.340 0.000 0.000 0.308 92 R C -1.669 174.447 176.300 -0.305 0.000 0.975 92 R CA -0.526 55.369 56.100 -0.342 0.000 0.867 92 R CB 0.601 30.633 30.300 -0.447 0.000 1.171 92 R HN 0.673 nan 8.270 nan 0.000 0.470 93 I N 6.958 127.341 120.570 -0.312 0.000 2.421 93 I HA 0.183 4.353 4.170 0.000 0.000 0.291 93 I C -1.960 174.008 176.117 -0.248 0.000 1.089 93 I CA -2.126 59.023 61.300 -0.251 0.000 1.354 93 I CB 1.374 39.231 38.000 -0.238 0.000 1.413 93 I HN 0.373 nan 8.210 nan 0.000 0.513 94 P HA 0.216 nan 4.420 nan 0.000 0.271 94 P C -0.817 176.419 177.300 -0.107 0.000 1.220 94 P CA 0.059 63.079 63.100 -0.133 0.000 0.768 94 P CB 0.582 32.225 31.700 -0.094 0.000 0.848 95 L N 4.917 126.112 121.223 -0.047 0.000 2.303 95 L HA 0.579 4.919 4.340 0.000 0.000 0.266 95 L C -2.297 174.684 176.870 0.185 0.000 1.011 95 L CA -2.735 52.105 54.840 0.001 0.000 0.818 95 L CB 1.579 43.581 42.059 -0.095 0.000 1.326 95 L HN 0.082 nan 8.230 nan 0.000 0.435 96 P HA 0.059 nan 4.420 nan 0.000 0.271 96 P C -0.753 176.710 177.300 0.272 0.000 1.226 96 P CA -0.071 63.202 63.100 0.288 0.000 0.765 96 P CB 0.302 32.201 31.700 0.333 0.000 0.835 97 N N 3.027 121.804 118.700 0.128 0.000 2.431 97 N HA 0.016 4.756 4.740 0.000 0.000 0.265 97 N C 0.836 176.338 175.510 -0.014 0.000 1.184 97 N CA -0.311 52.772 53.050 0.055 0.000 0.943 97 N CB 0.246 38.761 38.487 0.047 0.000 1.080 97 N HN 0.337 nan 8.380 nan 0.000 0.477 98 I N 2.612 123.103 120.570 -0.130 0.000 3.684 98 I HA 0.167 4.337 4.170 0.000 0.000 0.304 98 I C -0.775 175.275 176.117 -0.111 0.000 1.278 98 I CA 0.137 61.329 61.300 -0.180 0.000 1.272 98 I CB -0.233 37.512 38.000 -0.425 0.000 1.029 98 I HN 0.396 nan 8.210 nan 0.000 0.458 99 N N 2.322 120.984 118.700 -0.063 0.000 2.696 99 N HA 0.246 4.986 4.740 0.000 0.000 0.246 99 N C -0.486 175.020 175.510 -0.007 0.000 1.057 99 N CA -0.057 52.976 53.050 -0.030 0.000 0.867 99 N CB 1.211 39.695 38.487 -0.005 0.000 1.141 99 N HN 0.418 nan 8.380 nan 0.000 0.517 100 E N -0.521 119.672 120.200 -0.012 0.000 2.921 100 E HA 0.172 4.522 4.350 0.000 0.000 0.203 100 E C -1.015 175.578 176.600 -0.011 0.000 0.975 100 E CA -0.472 55.924 56.400 -0.007 0.000 1.225 100 E CB 0.484 30.183 29.700 -0.001 0.000 1.048 100 E HN 0.300 nan 8.360 nan 0.000 0.477 101 D N 0.701 121.092 120.400 -0.014 0.000 2.365 101 D HA 0.175 4.815 4.640 0.000 0.000 0.235 101 D C -0.366 175.925 176.300 -0.015 0.000 1.368 101 D CA -0.387 53.604 54.000 -0.015 0.000 1.001 101 D CB 0.759 41.550 40.800 -0.014 0.000 1.364 101 D HN 0.079 nan 8.370 nan 0.000 0.577 102 L N 3.167 124.380 121.223 -0.018 0.000 2.688 102 L HA 0.174 4.514 4.340 0.000 0.000 0.234 102 L C 1.261 178.123 176.870 -0.013 0.000 1.192 102 L CA 0.199 55.029 54.840 -0.015 0.000 0.984 102 L CB -0.236 41.807 42.059 -0.027 0.000 1.232 102 L HN 0.478 nan 8.230 nan 0.000 0.465 103 T N -2.302 112.244 114.554 -0.013 0.000 2.937 103 T HA -0.123 4.227 4.350 0.000 0.000 0.260 103 T C 1.871 176.567 174.700 -0.008 0.000 1.051 103 T CA 0.553 62.647 62.100 -0.011 0.000 1.141 103 T CB -0.147 68.715 68.868 -0.011 0.000 0.879 103 T HN 0.403 nan 8.240 nan 0.000 0.459 104 C N 0.707 120.002 119.300 -0.008 0.000 2.437 104 C HA 0.346 4.806 4.460 0.000 0.000 0.283 104 C C 2.385 177.372 174.990 -0.005 0.000 1.424 104 C CA 0.798 59.812 59.018 -0.007 0.000 1.782 104 C CB -1.396 26.338 27.740 -0.010 0.000 1.833 104 C HN 0.887 nan 8.230 nan 0.000 0.532 105 G N 0.706 109.505 108.800 -0.002 0.000 2.792 105 G HA2 -0.199 3.761 3.960 0.000 0.000 0.201 105 G HA3 -0.199 3.761 3.960 0.000 0.000 0.201 105 G C -0.053 174.851 174.900 0.006 0.000 1.322 105 G CA 0.116 45.218 45.100 0.002 0.000 0.910 105 G HN 0.691 nan 8.290 nan 0.000 0.535 106 N N 1.072 119.772 118.700 0.001 0.000 2.399 106 N HA 0.626 5.366 4.740 0.000 0.000 0.295 106 N C 0.103 175.610 175.510 -0.005 0.000 1.048 106 N CA -0.943 52.108 53.050 0.002 0.000 0.886 106 N CB 1.488 39.974 38.487 -0.002 0.000 1.185 106 N HN 0.229 nan 8.380 nan 0.000 0.487 107 I N 1.253 121.824 120.570 0.002 0.000 3.004 107 I HA 0.288 4.458 4.170 0.000 0.000 0.287 107 I C 0.303 176.400 176.117 -0.033 0.000 1.144 107 I CA -0.657 60.640 61.300 -0.005 0.000 1.353 107 I CB 0.098 38.108 38.000 0.017 0.000 1.417 107 I HN 0.633 nan 8.210 nan 0.000 0.602 108 L N 4.383 125.568 121.223 -0.064 0.000 2.464 108 L HA 0.541 4.881 4.340 0.000 0.000 0.266 108 L C -0.613 176.171 176.870 -0.143 0.000 0.965 108 L CA -0.312 54.461 54.840 -0.112 0.000 0.833 108 L CB 2.277 44.234 42.059 -0.169 0.000 1.296 108 L HN 0.514 nan 8.230 nan 0.000 0.405 109 M N 1.367 120.898 119.600 -0.116 0.000 2.572 109 M HA 0.427 4.907 4.480 0.000 0.000 0.299 109 M C -1.677 174.609 176.300 -0.024 0.000 1.205 109 M CA -0.439 54.813 55.300 -0.080 0.000 0.876 109 M CB 2.640 35.244 32.600 0.006 0.000 1.728 109 M HN 0.490 nan 8.290 nan 0.000 0.458 110 W N 3.059 124.381 121.300 0.037 0.000 2.446 110 W HA 0.188 4.848 4.660 0.000 0.000 0.316 110 W C 0.138 176.685 176.519 0.047 0.000 1.376 110 W CA -0.088 57.282 57.345 0.041 0.000 1.300 110 W CB 0.306 29.787 29.460 0.034 0.000 1.351 110 W HN 0.491 nan 8.180 nan 0.000 0.530 111 E N 3.088 123.507 120.200 0.365 0.000 2.166 111 E HA 0.556 4.906 4.350 0.000 0.000 0.275 111 E C -0.728 175.985 176.600 0.189 0.000 0.941 111 E CA -0.743 55.789 56.400 0.220 0.000 0.784 111 E CB 1.138 30.931 29.700 0.156 0.000 1.115 111 E HN 0.453 nan 8.360 nan 0.000 0.399 112 A N 3.859 126.766 122.820 0.144 0.000 2.320 112 A HA 0.346 4.666 4.320 0.000 0.000 0.287 112 A C 0.295 177.942 177.584 0.105 0.000 1.181 112 A CA -0.498 51.607 52.037 0.114 0.000 0.831 112 A CB 1.142 20.213 19.000 0.118 0.000 1.102 112 A HN 0.560 nan 8.150 nan 0.000 0.513 113 V N 1.888 121.854 119.914 0.086 0.000 3.307 113 V HA 0.200 4.320 4.120 0.000 0.000 0.244 113 V C 0.854 176.983 176.094 0.058 0.000 1.196 113 V CA 1.479 63.817 62.300 0.064 0.000 1.132 113 V CB 0.501 32.346 31.823 0.036 0.000 0.875 113 V HN 0.862 nan 8.190 nan 0.000 0.468 114 T N -0.524 114.067 114.554 0.061 0.000 2.889 114 T HA 0.614 4.964 4.350 0.000 0.000 0.315 114 T C -1.881 172.857 174.700 0.063 0.000 1.291 114 T CA -0.172 61.958 62.100 0.050 0.000 1.028 114 T CB 2.515 71.394 68.868 0.019 0.000 1.235 114 T HN -0.041 nan 8.240 nan 0.000 0.491 115 V N 2.560 122.502 119.914 0.046 0.000 2.971 115 V HA 0.749 4.869 4.120 0.000 0.000 0.309 115 V C -1.787 174.284 176.094 -0.037 0.000 1.130 115 V CA -0.678 61.648 62.300 0.043 0.000 0.964 115 V CB 2.168 34.050 31.823 0.100 0.000 1.029 115 V HN 0.797 nan 8.190 nan 0.000 0.427 116 K N 3.035 123.415 120.400 -0.035 0.000 2.345 116 K HA 0.738 5.058 4.320 0.000 0.000 0.255 116 K C -0.996 175.508 176.600 -0.160 0.000 0.934 116 K CA -0.479 55.748 56.287 -0.101 0.000 0.801 116 K CB 2.091 34.574 32.500 -0.029 0.000 1.137 116 K HN 0.920 nan 8.250 nan 0.000 0.424 117 T N 0.062 114.382 114.554 -0.389 0.000 2.868 117 T HA 0.509 4.859 4.350 0.000 0.000 0.306 117 T C -1.618 172.767 174.700 -0.526 0.000 1.224 117 T CA -0.588 61.156 62.100 -0.595 0.000 1.012 117 T CB 2.170 70.248 68.868 -1.316 0.000 1.221 117 T HN 0.754 nan 8.240 nan 0.000 0.499 118 E N 1.116 121.038 120.200 -0.464 0.000 2.409 118 E HA 0.484 4.834 4.350 0.000 0.000 0.280 118 E C -1.891 174.563 176.600 -0.243 0.000 1.079 118 E CA -0.882 55.308 56.400 -0.350 0.000 0.840 118 E CB 1.867 31.348 29.700 -0.365 0.000 1.309 118 E HN 0.548 nan 8.360 nan 0.000 0.447 119 V N 3.154 122.951 119.914 -0.196 0.000 2.385 119 V HA 0.251 4.371 4.120 0.000 0.000 0.269 119 V C -0.053 175.981 176.094 -0.100 0.000 1.043 119 V CA -0.358 61.868 62.300 -0.123 0.000 0.906 119 V CB 0.585 32.335 31.823 -0.122 0.000 0.995 119 V HN 0.430 nan 8.190 nan 0.000 0.467 120 I N 4.771 125.308 120.570 -0.055 0.000 2.396 120 I HA 0.521 4.691 4.170 0.000 0.000 0.289 120 I C 1.164 177.251 176.117 -0.049 0.000 1.056 120 I CA 0.961 62.225 61.300 -0.060 0.000 1.365 120 I CB 0.691 38.660 38.000 -0.053 0.000 1.407 120 I HN 0.854 nan 8.210 nan 0.000 0.509 121 G N 3.687 112.451 108.800 -0.060 0.000 2.131 121 G HA2 -0.195 3.765 3.960 0.000 0.000 0.201 121 G HA3 -0.195 3.765 3.960 0.000 0.000 0.201 121 G C 0.749 175.620 174.900 -0.047 0.000 1.000 121 G CA 0.207 45.279 45.100 -0.047 0.000 0.680 121 G HN 0.845 nan 8.290 nan 0.000 0.514 122 V N -0.902 118.973 119.914 -0.065 0.000 2.407 122 V HA -0.119 4.001 4.120 0.000 0.000 0.248 122 V C 2.818 178.873 176.094 -0.066 0.000 1.055 122 V CA 3.288 65.546 62.300 -0.071 0.000 1.049 122 V CB -1.271 30.492 31.823 -0.101 0.000 0.662 122 V HN 1.060 nan 8.190 nan 0.000 0.455 123 T N -0.771 113.745 114.554 -0.063 0.000 2.849 123 T HA -0.128 4.222 4.350 0.000 0.000 0.270 123 T C 2.089 176.757 174.700 -0.053 0.000 1.066 123 T CA 1.742 63.808 62.100 -0.056 0.000 1.130 123 T CB -0.986 67.854 68.868 -0.046 0.000 0.864 123 T HN 1.043 nan 8.240 nan 0.000 0.481 124 A N 2.744 125.534 122.820 -0.050 0.000 1.915 124 A HA -0.173 4.147 4.320 0.000 0.000 0.220 124 A C 2.356 179.893 177.584 -0.078 0.000 1.198 124 A CA 2.218 54.225 52.037 -0.050 0.000 0.647 124 A CB -1.086 17.893 19.000 -0.036 0.000 0.825 124 A HN 0.639 nan 8.150 nan 0.000 0.456 125 M N -0.450 119.098 119.600 -0.086 0.000 2.763 125 M HA 0.028 4.508 4.480 0.000 0.000 0.244 125 M C 1.101 177.327 176.300 -0.122 0.000 1.065 125 M CA 0.526 55.752 55.300 -0.123 0.000 1.070 125 M CB -0.459 32.079 32.600 -0.103 0.000 1.494 125 M HN 0.325 nan 8.290 nan 0.000 0.546 126 L N -0.385 120.782 121.223 -0.094 0.000 2.599 126 L HA -0.002 4.338 4.340 0.000 0.000 0.230 126 L C 0.729 177.546 176.870 -0.088 0.000 1.141 126 L CA 0.081 54.877 54.840 -0.073 0.000 0.877 126 L CB -0.414 41.619 42.059 -0.042 0.000 1.009 126 L HN 0.337 nan 8.230 nan 0.000 0.447 127 N N 0.928 119.531 118.700 -0.160 0.000 2.466 127 N HA 0.072 4.812 4.740 0.000 0.000 0.263 127 N C 0.115 175.386 175.510 -0.398 0.000 1.178 127 N CA -0.100 52.748 53.050 -0.335 0.000 0.983 127 N CB 0.334 38.597 38.487 -0.372 0.000 1.331 127 N HN 0.187 nan 8.380 nan 0.000 0.500 128 L N 5.003 126.074 121.223 -0.253 0.000 3.035 128 L HA 0.161 4.501 4.340 0.000 0.000 0.232 128 L C 0.460 177.292 176.870 -0.064 0.000 1.341 128 L CA -0.054 54.704 54.840 -0.137 0.000 1.177 128 L CB -0.668 41.368 42.059 -0.038 0.000 1.555 128 L HN 0.783 nan 8.230 nan 0.000 0.473 129 H N -3.224 115.843 119.070 -0.006 0.000 3.538 129 H HA 0.120 4.676 4.556 0.000 0.000 0.264 129 H C 0.620 175.972 175.328 0.041 0.000 1.146 129 H CA 0.314 56.370 56.048 0.013 0.000 1.097 129 H CB -0.312 29.450 29.762 0.001 0.000 2.087 129 H HN 0.255 nan 8.280 nan 0.000 0.797 130 S N 0.807 116.456 115.700 -0.086 0.000 3.164 130 S HA 0.237 4.707 4.470 0.000 0.000 0.198 130 S C 1.992 176.677 174.600 0.141 0.000 1.108 130 S CA 0.348 58.594 58.200 0.077 0.000 1.501 130 S CB -0.788 62.455 63.200 0.072 0.000 0.788 130 S HN 0.320 nan 8.310 nan 0.000 0.552 131 G N 1.218 110.145 108.800 0.212 0.000 2.780 131 G HA2 0.127 4.087 3.960 0.000 0.000 0.205 131 G HA3 0.127 4.087 3.960 0.000 0.000 0.205 131 G C 0.488 175.506 174.900 0.196 0.000 1.158 131 G CA 0.475 45.654 45.100 0.131 0.000 0.812 131 G HN 0.632 nan 8.290 nan 0.000 0.521 132 T N 0.080 114.791 114.554 0.262 0.000 2.897 132 T HA 0.036 4.386 4.350 0.000 0.000 0.304 132 T C 0.395 175.172 174.700 0.129 0.000 1.051 132 T CA 0.647 62.870 62.100 0.205 0.000 1.132 132 T CB 0.573 69.492 68.868 0.086 0.000 1.066 132 T HN 0.559 nan 8.240 nan 0.000 0.518 133 Q N 2.381 122.251 119.800 0.118 0.000 2.245 133 Q HA 0.373 4.713 4.340 0.000 0.000 0.256 133 Q C -0.242 175.780 176.000 0.037 0.000 0.942 133 Q CA -0.927 54.915 55.803 0.066 0.000 0.896 133 Q CB 0.855 29.631 28.738 0.063 0.000 1.272 133 Q HN 0.491 nan 8.270 nan 0.000 0.442 134 K N 1.609 122.019 120.400 0.018 0.000 2.436 134 K HA 0.019 4.339 4.320 0.000 0.000 0.275 134 K C 0.397 176.986 176.600 -0.018 0.000 0.999 134 K CA 0.386 56.665 56.287 -0.014 0.000 0.980 134 K CB 0.708 33.200 32.500 -0.013 0.000 0.919 134 K HN 0.774 nan 8.250 nan 0.000 0.484 135 T N 3.595 118.102 114.554 -0.078 0.000 2.737 135 T HA -0.106 4.244 4.350 0.000 0.000 0.265 135 T C 0.368 175.091 174.700 0.038 0.000 1.038 135 T CA 1.348 63.417 62.100 -0.051 0.000 1.144 135 T CB -0.313 68.458 68.868 -0.162 0.000 0.866 135 T HN 0.845 nan 8.240 nan 0.000 0.434 136 H N -2.222 116.858 119.070 0.016 0.000 2.848 136 H HA 0.160 4.716 4.556 0.000 0.000 0.257 136 H C 0.142 175.478 175.328 0.013 0.000 1.477 136 H CA -0.399 55.657 56.048 0.014 0.000 1.143 136 H CB 0.130 29.899 29.762 0.011 0.000 1.820 136 H HN -0.149 nan 8.280 nan 0.000 0.594 137 E N 1.018 121.414 120.200 0.327 0.000 2.813 137 E HA -0.311 4.039 4.350 0.000 0.000 0.233 137 E C 0.282 176.932 176.600 0.083 0.000 0.922 137 E CA 2.745 59.275 56.400 0.217 0.000 1.351 137 E CB -1.065 28.810 29.700 0.293 0.000 1.349 137 E HN 0.723 nan 8.360 nan 0.000 0.485 138 N N -0.070 118.661 118.700 0.052 0.000 2.466 138 N HA 0.384 5.124 4.740 0.000 0.000 0.272 138 N C 0.057 175.484 175.510 -0.139 0.000 1.455 138 N CA 0.480 53.516 53.050 -0.024 0.000 0.875 138 N CB 1.303 39.806 38.487 0.026 0.000 1.372 138 N HN 0.268 nan 8.380 nan 0.000 0.492 139 G N -0.281 108.269 108.800 -0.418 0.000 2.599 139 G HA2 0.602 4.562 3.960 0.000 0.000 0.264 139 G HA3 0.602 4.562 3.960 0.000 0.000 0.264 139 G C 0.356 175.089 174.900 -0.279 0.000 1.200 139 G CA -0.224 44.479 45.100 -0.662 0.000 0.896 139 G HN 0.308 nan 8.290 nan 0.000 0.536 140 A N -0.400 122.304 122.820 -0.194 0.000 2.599 140 A HA 0.762 5.082 4.320 0.000 0.000 0.257 140 A C 1.163 178.705 177.584 -0.069 0.000 1.641 140 A CA 0.334 52.322 52.037 -0.081 0.000 0.842 140 A CB -0.492 18.483 19.000 -0.042 0.000 1.599 140 A HN 1.371 nan 8.150 nan 0.000 0.585 141 G N -1.239 107.542 108.800 -0.031 0.000 2.562 141 G HA2 0.457 4.417 3.960 0.000 0.000 0.275 141 G HA3 0.457 4.417 3.960 0.000 0.000 0.275 141 G C -0.200 174.683 174.900 -0.028 0.000 1.196 141 G CA -0.470 44.617 45.100 -0.022 0.000 0.908 141 G HN 0.715 nan 8.290 nan 0.000 0.524 142 K N 1.641 122.036 120.400 -0.008 0.000 2.264 142 K HA 0.293 4.613 4.320 0.000 0.000 0.277 142 K C -2.048 174.531 176.600 -0.034 0.000 1.067 142 K CA -1.642 54.643 56.287 -0.003 0.000 0.900 142 K CB 1.062 33.578 32.500 0.025 0.000 1.124 142 K HN 0.234 nan 8.250 nan 0.000 0.469 143 P HA 0.003 nan 4.420 nan 0.000 0.272 143 P C 0.011 177.259 177.300 -0.088 0.000 1.223 143 P CA -0.105 62.936 63.100 -0.098 0.000 0.784 143 P CB 0.666 32.324 31.700 -0.069 0.000 0.923 144 I N 1.845 122.331 120.570 -0.139 0.000 2.826 144 I HA -0.091 4.079 4.170 0.000 0.000 0.295 144 I C 1.300 177.414 176.117 -0.005 0.000 1.213 144 I CA 1.057 62.312 61.300 -0.075 0.000 1.436 144 I CB -0.323 37.631 38.000 -0.077 0.000 1.348 144 I HN 0.510 nan 8.210 nan 0.000 0.570 145 Q N 4.981 124.805 119.800 0.040 0.000 2.833 145 Q HA 0.702 5.042 4.340 0.000 0.000 0.340 145 Q C -0.231 175.824 176.000 0.091 0.000 0.800 145 Q CA -0.700 55.135 55.803 0.054 0.000 0.821 145 Q CB 1.665 30.424 28.738 0.034 0.000 1.340 145 Q HN 0.795 nan 8.270 nan 0.000 0.515 146 G N 0.384 109.233 108.800 0.082 0.000 2.796 146 G HA2 -0.170 3.790 3.960 0.000 0.000 0.571 146 G HA3 -0.170 3.790 3.960 0.000 0.000 0.571 146 G C -0.499 174.480 174.900 0.132 0.000 1.370 146 G CA -0.388 44.775 45.100 0.105 0.000 0.856 146 G HN 0.893 nan 8.290 nan 0.000 0.538 147 S N 0.507 116.300 115.700 0.156 0.000 2.605 147 S HA 0.286 4.756 4.470 0.000 0.000 0.309 147 S C 0.613 175.278 174.600 0.108 0.000 1.257 147 S CA 1.446 59.718 58.200 0.120 0.000 1.033 147 S CB 0.011 63.370 63.200 0.264 0.000 0.742 147 S HN 1.918 nan 8.310 nan 0.000 0.487 148 N N 0.117 118.798 118.700 -0.032 0.000 2.859 148 N HA 0.661 5.401 4.740 0.000 0.000 0.250 148 N C -1.622 173.879 175.510 -0.015 0.000 1.341 148 N CA -0.920 52.102 53.050 -0.047 0.000 0.881 148 N CB 0.735 39.231 38.487 0.016 0.000 1.516 148 N HN 0.463 nan 8.380 nan 0.000 0.503 149 F N 0.480 120.217 119.950 -0.355 0.000 2.622 149 F HA 0.505 5.032 4.527 0.000 0.000 0.318 149 F C -1.871 173.692 175.800 -0.395 0.000 1.135 149 F CA -0.271 57.621 58.000 -0.181 0.000 1.015 149 F CB 1.467 40.473 39.000 0.010 0.000 1.275 149 F HN 0.607 nan 8.300 nan 0.000 0.457 150 H N 6.558 125.332 119.070 -0.493 0.000 2.667 150 H HA 0.572 5.128 4.556 0.000 0.000 0.353 150 H C -1.649 173.351 175.328 -0.546 0.000 1.072 150 H CA -0.493 55.331 56.048 -0.375 0.000 1.214 150 H CB 2.452 32.134 29.762 -0.133 0.000 1.600 150 H HN 0.722 nan 8.280 nan 0.000 0.527 151 F N 4.099 123.812 119.950 -0.394 0.000 2.686 151 F HA 0.607 5.134 4.527 0.000 0.000 0.311 151 F C -2.163 173.736 175.800 0.165 0.000 1.128 151 F CA -1.031 56.819 58.000 -0.250 0.000 0.946 151 F CB 1.895 40.576 39.000 -0.531 0.000 1.336 151 F HN 0.459 nan 8.300 nan 0.000 0.457 152 F N 1.282 120.222 119.950 -1.684 0.000 2.799 152 F HA 0.889 5.416 4.527 0.000 0.000 0.316 152 F C -1.776 173.557 175.800 -0.780 0.000 1.155 152 F CA -0.616 56.786 58.000 -0.997 0.000 0.916 152 F CB 0.752 39.647 39.000 -0.175 0.000 1.294 152 F HN 1.046 nan 8.300 nan 0.000 0.447 153 A N 0.980 123.769 122.820 -0.052 0.000 2.610 153 A HA 0.859 5.179 4.320 0.000 0.000 0.291 153 A C -2.286 175.535 177.584 0.396 0.000 1.086 153 A CA -0.710 51.385 52.037 0.097 0.000 0.677 153 A CB 1.759 20.898 19.000 0.233 0.000 1.278 153 A HN 1.551 nan 8.150 nan 0.000 0.414 154 V N 0.239 120.365 119.914 0.353 0.000 2.711 154 V HA 0.799 4.919 4.120 0.000 0.000 0.304 154 V C 0.308 176.544 176.094 0.236 0.000 1.097 154 V CA 0.368 62.855 62.300 0.312 0.000 0.906 154 V CB 1.704 33.761 31.823 0.389 0.000 1.015 154 V HN 1.884 nan 8.190 nan 0.000 0.427 155 G N 2.103 111.031 108.800 0.213 0.000 2.649 155 G HA2 0.554 4.514 3.960 0.000 0.000 0.290 155 G HA3 0.554 4.514 3.960 0.000 0.000 0.290 155 G C 0.431 175.477 174.900 0.244 0.000 1.426 155 G CA 0.141 45.350 45.100 0.181 0.000 0.794 155 G HN 0.926 nan 8.290 nan 0.000 0.483 156 G N -1.287 107.624 108.800 0.185 0.000 2.985 156 G HA2 0.423 4.383 3.960 0.000 0.000 0.209 156 G HA3 0.423 4.383 3.960 0.000 0.000 0.209 156 G C 0.356 175.376 174.900 0.201 0.000 1.165 156 G CA 0.392 45.635 45.100 0.239 0.000 0.776 156 G HN 0.575 nan 8.290 nan 0.000 0.541 157 E N -0.592 119.528 120.200 -0.133 0.000 2.450 157 E HA 0.344 4.694 4.350 0.000 0.000 0.272 157 E C -2.899 173.087 176.600 -1.024 0.000 0.967 157 E CA -2.131 53.944 56.400 -0.542 0.000 0.818 157 E CB 1.801 31.346 29.700 -0.259 0.000 1.401 157 E HN -0.120 nan 8.360 nan 0.000 0.450 158 P HA 0.104 nan 4.420 nan 0.000 0.277 158 P C -0.911 176.191 177.300 -0.331 0.000 1.271 158 P CA -0.659 62.014 63.100 -0.712 0.000 0.795 158 P CB 0.430 31.850 31.700 -0.466 0.000 1.101 159 L N 1.033 122.134 121.223 -0.203 0.000 2.369 159 L HA 0.144 4.484 4.340 0.000 0.000 0.279 159 L C -0.038 176.712 176.870 -0.200 0.000 1.108 159 L CA 0.299 55.062 54.840 -0.127 0.000 0.852 159 L CB -0.844 41.195 42.059 -0.033 0.000 1.169 159 L HN 0.259 nan 8.230 nan 0.000 0.452 160 E N 5.880 125.984 120.200 -0.160 0.000 2.290 160 E HA 0.314 4.664 4.350 0.000 0.000 0.277 160 E C -0.594 175.907 176.600 -0.165 0.000 1.035 160 E CA -0.189 56.116 56.400 -0.159 0.000 0.873 160 E CB 0.947 30.586 29.700 -0.102 0.000 1.029 160 E HN 0.585 nan 8.360 nan 0.000 0.419 161 L N 1.859 122.978 121.223 -0.173 0.000 2.421 161 L HA 0.540 4.880 4.340 0.000 0.000 0.267 161 L C -0.298 176.639 176.870 0.111 0.000 1.036 161 L CA -1.153 53.640 54.840 -0.078 0.000 0.829 161 L CB 1.128 43.081 42.059 -0.176 0.000 1.437 161 L HN 0.425 nan 8.230 nan 0.000 0.488 162 Q N -0.130 119.831 119.800 0.268 0.000 2.313 162 Q HA 0.495 4.835 4.340 0.000 0.000 0.255 162 Q C -0.998 175.074 176.000 0.119 0.000 0.944 162 Q CA -0.235 55.689 55.803 0.201 0.000 0.881 162 Q CB 1.825 30.589 28.738 0.044 0.000 1.375 162 Q HN 0.706 nan 8.270 nan 0.000 0.422 163 G N 1.125 109.850 108.800 -0.124 0.000 2.504 163 G HA2 0.744 4.704 3.960 0.000 0.000 0.288 163 G HA3 0.744 4.704 3.960 0.000 0.000 0.288 163 G C -1.061 173.653 174.900 -0.309 0.000 1.182 163 G CA -0.320 44.310 45.100 -0.783 0.000 0.894 163 G HN 0.759 nan 8.290 nan 0.000 0.521 164 V N 0.240 119.941 119.914 -0.355 0.000 3.002 164 V HA 0.492 4.612 4.120 0.000 0.000 0.259 164 V C -0.899 175.091 176.094 -0.173 0.000 1.748 164 V CA -0.552 61.648 62.300 -0.166 0.000 0.954 164 V CB 1.626 33.366 31.823 -0.139 0.000 1.323 164 V HN 1.308 nan 8.190 nan 0.000 0.458 165 L N 1.617 122.799 121.223 -0.068 0.000 2.794 165 L HA 1.067 5.407 4.340 0.000 0.000 0.261 165 L C -0.511 176.385 176.870 0.044 0.000 0.989 165 L CA -0.714 54.113 54.840 -0.022 0.000 0.900 165 L CB 1.844 43.915 42.059 0.020 0.000 1.473 165 L HN 0.953 nan 8.230 nan 0.000 0.414 166 A N 1.619 124.471 122.820 0.053 0.000 2.327 166 A HA 0.621 4.941 4.320 0.000 0.000 0.283 166 A C 0.399 178.069 177.584 0.143 0.000 1.127 166 A CA 0.343 52.442 52.037 0.103 0.000 0.810 166 A CB 0.256 19.309 19.000 0.087 0.000 1.066 166 A HN 1.396 nan 8.150 nan 0.000 0.492 167 N N 0.167 119.011 118.700 0.240 0.000 2.621 167 N HA -0.231 4.509 4.740 0.000 0.000 0.269 167 N C -0.026 175.537 175.510 0.087 0.000 1.154 167 N CA 1.203 54.398 53.050 0.242 0.000 0.696 167 N CB -1.688 36.904 38.487 0.176 0.000 0.878 167 N HN 0.997 nan 8.380 nan 0.000 0.550 168 Y N 0.062 120.386 120.300 0.040 0.000 2.483 168 Y HA 0.052 4.602 4.550 0.000 0.000 0.291 168 Y C 1.511 177.398 175.900 -0.022 0.000 1.143 168 Y CA 1.068 59.172 58.100 0.008 0.000 1.289 168 Y CB -0.362 38.110 38.460 0.021 0.000 0.983 168 Y HN 0.335 nan 8.280 nan 0.000 0.556 169 R N 0.769 120.814 120.500 -0.759 0.000 2.535 169 R HA 0.142 4.482 4.340 0.000 0.000 0.233 169 R C -0.296 175.812 176.300 -0.320 0.000 1.202 169 R CA 0.247 55.998 56.100 -0.582 0.000 1.205 169 R CB -0.451 29.526 30.300 -0.539 0.000 1.153 169 R HN 0.147 nan 8.270 nan 0.000 0.512 170 T N 1.306 115.654 114.554 -0.343 0.000 2.767 170 T HA 0.200 4.550 4.350 0.000 0.000 0.288 170 T C -0.100 174.292 174.700 -0.514 0.000 0.963 170 T CA -0.600 61.219 62.100 -0.467 0.000 1.019 170 T CB 1.177 69.620 68.868 -0.709 0.000 0.923 170 T HN 0.070 nan 8.240 nan 0.000 0.468 171 K N 3.154 123.332 120.400 -0.370 0.000 2.310 171 K HA 0.211 4.531 4.320 0.000 0.000 0.290 171 K C -0.965 175.493 176.600 -0.237 0.000 1.077 171 K CA -0.398 55.755 56.287 -0.224 0.000 0.922 171 K CB 0.347 32.767 32.500 -0.133 0.000 1.057 171 K HN 0.480 nan 8.250 nan 0.000 0.479 172 Y N 4.407 124.695 120.300 -0.021 0.000 2.477 172 Y HA 0.141 4.691 4.550 0.000 0.000 0.349 172 Y C -1.800 174.097 175.900 -0.006 0.000 0.977 172 Y CA -2.953 55.141 58.100 -0.011 0.000 1.214 172 Y CB 0.078 38.534 38.460 -0.007 0.000 1.124 172 Y HN 0.537 nan 8.280 nan 0.000 0.521 173 P HA -0.189 nan 4.420 nan 0.000 0.266 173 P C 0.706 178.053 177.300 0.078 0.000 1.162 173 P CA 0.927 64.096 63.100 0.116 0.000 0.758 173 P CB 0.662 32.432 31.700 0.117 0.000 0.774 174 A N 4.776 127.623 122.820 0.045 0.000 2.261 174 A HA -0.354 3.966 4.320 0.000 0.000 0.271 174 A C 2.058 179.642 177.584 0.001 0.000 2.785 174 A CA 2.872 54.922 52.037 0.021 0.000 1.014 174 A CB -1.700 17.309 19.000 0.014 0.000 0.645 174 A HN 0.690 nan 8.150 nan 0.000 0.482 175 Q N 0.086 119.882 119.800 -0.008 0.000 2.226 175 Q HA -0.057 4.283 4.340 0.000 0.000 0.204 175 Q C 1.248 177.204 176.000 -0.073 0.000 0.975 175 Q CA 1.137 56.920 55.803 -0.035 0.000 0.866 175 Q CB -1.417 27.307 28.738 -0.023 0.000 0.915 175 Q HN 0.931 nan 8.270 nan 0.000 0.440 176 T N -0.668 113.851 114.554 -0.058 0.000 2.934 176 T HA 0.214 4.564 4.350 0.000 0.000 0.306 176 T C 0.276 174.880 174.700 -0.160 0.000 1.042 176 T CA -0.463 61.575 62.100 -0.104 0.000 1.145 176 T CB 0.907 69.731 68.868 -0.074 0.000 0.982 176 T HN -0.081 nan 8.240 nan 0.000 0.544 177 V N 5.478 125.210 119.914 -0.303 0.000 2.353 177 V HA 0.423 4.543 4.120 0.000 0.000 0.264 177 V C 1.105 177.151 176.094 -0.079 0.000 1.049 177 V CA -0.409 61.671 62.300 -0.366 0.000 0.896 177 V CB 0.108 31.319 31.823 -1.019 0.000 1.025 177 V HN 1.258 nan 8.190 nan 0.000 0.475 178 T N 4.084 118.663 114.554 0.042 0.000 2.938 178 T HA 0.683 5.033 4.350 0.000 0.000 0.285 178 T C -2.657 172.191 174.700 0.248 0.000 1.028 178 T CA -2.153 60.033 62.100 0.142 0.000 1.005 178 T CB 2.117 70.946 68.868 -0.065 0.000 1.157 178 T HN 0.428 nan 8.240 nan 0.000 0.550 179 P HA 0.349 nan 4.420 nan 0.000 0.274 179 P C -0.785 176.395 177.300 -0.201 0.000 1.231 179 P CA -0.583 62.378 63.100 -0.231 0.000 0.790 179 P CB 0.645 31.775 31.700 -0.949 0.000 0.951 180 K N 1.423 121.722 120.400 -0.169 0.000 2.087 180 K HA 0.207 4.527 4.320 0.000 0.000 0.255 180 K C 0.238 176.856 176.600 0.030 0.000 0.988 180 K CA -0.597 55.674 56.287 -0.028 0.000 0.915 180 K CB -0.002 32.526 32.500 0.047 0.000 1.043 180 K HN 0.542 nan 8.250 nan 0.000 0.457 181 N N -0.074 118.670 118.700 0.073 0.000 2.708 181 N HA -0.227 4.513 4.740 0.000 0.000 0.255 181 N C -0.826 174.780 175.510 0.160 0.000 1.046 181 N CA 0.367 53.485 53.050 0.113 0.000 0.715 181 N CB -0.899 37.663 38.487 0.125 0.000 0.895 181 N HN 0.635 nan 8.380 nan 0.000 0.545 182 A N 1.115 124.031 122.820 0.160 0.000 2.526 182 A HA 0.256 4.576 4.320 0.000 0.000 0.287 182 A C 1.164 178.976 177.584 0.380 0.000 1.232 182 A CA 0.937 53.142 52.037 0.279 0.000 0.900 182 A CB -0.195 18.967 19.000 0.270 0.000 1.077 182 A HN 0.487 nan 8.150 nan 0.000 0.535 183 T N -0.782 113.828 114.554 0.094 0.000 2.910 183 T HA 0.406 4.756 4.350 0.000 0.000 0.279 183 T C 1.224 175.350 174.700 -0.958 0.000 0.989 183 T CA -0.007 61.960 62.100 -0.222 0.000 0.968 183 T CB 0.712 69.493 68.868 -0.146 0.000 1.135 183 T HN 0.434 nan 8.240 nan 0.000 0.562 184 V N 0.974 120.260 119.914 -1.046 0.000 2.515 184 V HA -0.064 4.056 4.120 0.000 0.000 0.250 184 V C 2.297 178.089 176.094 -0.502 0.000 1.058 184 V CA 1.867 63.517 62.300 -1.083 0.000 1.064 184 V CB -1.164 30.345 31.823 -0.523 0.000 0.675 184 V HN 0.825 nan 8.190 nan 0.000 0.461 185 D N 0.610 120.810 120.400 -0.333 0.000 2.265 185 D HA -0.133 4.507 4.640 0.000 0.000 0.208 185 D C 2.296 178.495 176.300 -0.168 0.000 0.977 185 D CA 1.476 55.352 54.000 -0.207 0.000 0.871 185 D CB -0.287 40.405 40.800 -0.180 0.000 0.925 185 D HN 0.396 nan 8.370 nan 0.000 0.485 186 S N 0.186 115.800 115.700 -0.143 0.000 2.423 186 S HA -0.135 4.335 4.470 0.000 0.000 0.231 186 S C 1.744 176.340 174.600 -0.008 0.000 1.014 186 S CA 0.553 58.752 58.200 -0.001 0.000 0.965 186 S CB -0.102 63.212 63.200 0.189 0.000 0.785 186 S HN 0.371 nan 8.310 nan 0.000 0.495 187 Q N 0.654 120.432 119.800 -0.036 0.000 2.291 187 Q HA -0.111 4.229 4.340 0.000 0.000 0.206 187 Q C 1.424 177.407 176.000 -0.030 0.000 0.976 187 Q CA 0.860 56.667 55.803 0.007 0.000 0.875 187 Q CB -0.014 28.739 28.738 0.025 0.000 0.927 187 Q HN 0.802 nan 8.270 nan 0.000 0.450 188 Q N -1.378 118.384 119.800 -0.063 0.000 3.317 188 Q HA 0.378 4.718 4.340 0.000 0.000 0.322 188 Q C -0.563 175.386 176.000 -0.085 0.000 0.945 188 Q CA -0.859 54.904 55.803 -0.066 0.000 0.793 188 Q CB 0.456 29.155 28.738 -0.064 0.000 2.225 188 Q HN -0.043 nan 8.270 nan 0.000 0.392 189 M N 2.212 121.761 119.600 -0.085 0.000 2.227 189 M HA 0.205 4.685 4.480 0.000 0.000 0.349 189 M C -1.170 175.043 176.300 -0.145 0.000 1.443 189 M CA 0.783 56.023 55.300 -0.100 0.000 1.110 189 M CB -0.336 32.218 32.600 -0.077 0.000 1.773 189 M HN 0.689 nan 8.290 nan 0.000 0.463 190 N N 2.676 121.250 118.700 -0.210 0.000 2.727 190 N HA 0.165 4.905 4.740 0.000 0.000 0.252 190 N C -0.113 175.150 175.510 -0.413 0.000 1.283 190 N CA -0.129 52.716 53.050 -0.341 0.000 0.782 190 N CB 0.649 38.848 38.487 -0.481 0.000 1.199 190 N HN 0.827 nan 8.380 nan 0.000 0.520 191 T N -0.563 113.855 114.554 -0.227 0.000 2.950 191 T HA -0.200 4.150 4.350 0.000 0.000 0.264 191 T C 0.704 175.327 174.700 -0.128 0.000 1.133 191 T CA 1.075 63.087 62.100 -0.147 0.000 1.127 191 T CB -0.129 68.684 68.868 -0.092 0.000 0.792 191 T HN 0.516 nan 8.240 nan 0.000 0.570 192 D N 0.574 120.833 120.400 -0.235 0.000 2.349 192 D HA -0.021 4.619 4.640 0.000 0.000 0.224 192 D C 0.678 177.129 176.300 0.252 0.000 1.029 192 D CA 0.550 54.528 54.000 -0.038 0.000 0.879 192 D CB -0.042 40.747 40.800 -0.018 0.000 0.906 192 D HN 0.524 nan 8.370 nan 0.000 0.528 193 H N 0.592 119.677 119.070 0.024 0.000 2.550 193 H HA 0.195 4.751 4.556 0.000 0.000 0.304 193 H C 0.317 175.760 175.328 0.193 0.000 1.086 193 H CA -0.269 55.823 56.048 0.073 0.000 1.089 193 H CB -0.105 29.592 29.762 -0.108 0.000 1.528 193 H HN -0.204 nan 8.280 nan 0.000 0.539 194 K N 1.174 121.718 120.400 0.239 0.000 2.270 194 K HA 0.609 4.929 4.320 0.000 0.000 0.276 194 K C 0.499 177.215 176.600 0.194 0.000 1.023 194 K CA -0.117 56.273 56.287 0.172 0.000 0.955 194 K CB 1.601 34.147 32.500 0.077 0.000 0.975 194 K HN 0.393 nan 8.250 nan 0.000 0.471 195 A N 1.148 124.028 122.820 0.101 0.000 2.765 195 A HA 0.738 5.058 4.320 0.000 0.000 0.305 195 A C -1.479 175.975 177.584 -0.217 0.000 1.229 195 A CA -0.580 51.413 52.037 -0.074 0.000 0.653 195 A CB 1.528 20.342 19.000 -0.309 0.000 1.375 195 A HN 0.393 nan 8.150 nan 0.000 0.540 196 V N -0.147 119.550 119.914 -0.362 0.000 2.969 196 V HA 0.557 4.677 4.120 0.000 0.000 0.304 196 V C -1.938 173.752 176.094 -0.672 0.000 1.192 196 V CA -0.575 61.489 62.300 -0.393 0.000 0.962 196 V CB 1.796 33.486 31.823 -0.221 0.000 1.045 196 V HN 1.155 nan 8.190 nan 0.000 0.428 197 L N 6.199 127.016 121.223 -0.677 0.000 2.295 197 L HA 0.591 4.931 4.340 0.000 0.000 0.288 197 L C 0.344 177.005 176.870 -0.350 0.000 1.079 197 L CA 0.695 55.046 54.840 -0.814 0.000 0.830 197 L CB 0.520 42.274 42.059 -0.508 0.000 1.200 197 L HN 0.902 nan 8.230 nan 0.000 0.438 198 D N 1.958 122.255 120.400 -0.171 0.000 2.510 198 D HA 0.132 4.772 4.640 0.000 0.000 0.234 198 D C 0.175 176.549 176.300 0.123 0.000 1.178 198 D CA -0.102 53.914 54.000 0.026 0.000 0.816 198 D CB 0.200 41.022 40.800 0.036 0.000 1.143 198 D HN 0.318 nan 8.370 nan 0.000 0.526 199 K N 0.593 121.156 120.400 0.273 0.000 2.427 199 K HA 0.248 4.568 4.320 0.000 0.000 0.252 199 K C -1.419 175.293 176.600 0.187 0.000 0.931 199 K CA -0.728 55.673 56.287 0.189 0.000 0.793 199 K CB 1.967 34.531 32.500 0.107 0.000 1.211 199 K HN -0.104 nan 8.250 nan 0.000 0.426 200 D N 2.339 122.802 120.400 0.106 0.000 2.313 200 D HA 0.026 4.666 4.640 0.000 0.000 0.247 200 D C 0.098 176.454 176.300 0.095 0.000 1.094 200 D CA 0.627 54.689 54.000 0.103 0.000 0.925 200 D CB 0.758 41.596 40.800 0.065 0.000 1.188 200 D HN 0.889 nan 8.370 nan 0.000 0.430 201 N N 0.207 118.974 118.700 0.111 0.000 2.661 201 N HA -0.325 4.415 4.740 0.000 0.000 0.249 201 N C 0.278 175.828 175.510 0.067 0.000 1.142 201 N CA 0.689 53.796 53.050 0.094 0.000 0.727 201 N CB -0.393 38.136 38.487 0.069 0.000 1.099 201 N HN 0.417 nan 8.380 nan 0.000 0.558 202 A N -0.390 122.483 122.820 0.088 0.000 2.383 202 A HA 0.210 4.530 4.320 0.000 0.000 0.225 202 A C -0.116 177.432 177.584 -0.059 0.000 1.946 202 A CA 0.347 52.361 52.037 -0.038 0.000 0.739 202 A CB -0.370 18.564 19.000 -0.110 0.000 1.405 202 A HN 0.316 nan 8.150 nan 0.000 0.548 203 Y N 2.210 122.420 120.300 -0.149 0.000 2.537 203 Y HA 0.291 4.841 4.550 0.000 0.000 0.339 203 Y C -2.160 173.703 175.900 -0.063 0.000 1.066 203 Y CA -2.845 55.120 58.100 -0.224 0.000 1.357 203 Y CB -0.478 37.595 38.460 -0.645 0.000 1.175 203 Y HN 0.272 nan 8.280 nan 0.000 0.525 204 P HA -0.011 nan 4.420 nan 0.000 0.271 204 P C 0.967 178.411 177.300 0.240 0.000 1.218 204 P CA -0.118 63.072 63.100 0.149 0.000 0.780 204 P CB 1.677 33.378 31.700 0.002 0.000 0.901 205 V N 1.677 121.772 119.914 0.302 0.000 2.282 205 V HA -0.274 3.846 4.120 0.000 0.000 0.249 205 V C 1.899 178.094 176.094 0.169 0.000 1.057 205 V CA 2.322 64.881 62.300 0.431 0.000 1.032 205 V CB -2.108 29.822 31.823 0.178 0.000 0.645 205 V HN 0.658 nan 8.190 nan 0.000 0.447 206 E N -0.708 119.509 120.200 0.028 0.000 2.533 206 E HA -0.071 4.279 4.350 0.000 0.000 0.201 206 E C 1.530 178.052 176.600 -0.130 0.000 1.097 206 E CA 1.041 57.406 56.400 -0.057 0.000 0.887 206 E CB -0.518 29.183 29.700 0.002 0.000 0.855 206 E HN 0.676 nan 8.360 nan 0.000 0.540 207 C N -0.670 118.509 119.300 -0.202 0.000 3.364 207 C HA 0.293 4.753 4.460 0.000 0.000 0.340 207 C C -0.184 174.194 174.990 -1.020 0.000 1.336 207 C CA -0.643 58.013 59.018 -0.603 0.000 1.778 207 C CB -0.585 26.729 27.740 -0.710 0.000 2.398 207 C HN 0.511 nan 8.230 nan 0.000 0.667 208 W N -0.037 121.131 121.300 -0.221 0.000 3.032 208 W HA 0.679 5.339 4.660 0.000 0.000 0.341 208 W C -0.635 175.747 176.519 -0.227 0.000 1.202 208 W CA -0.698 56.474 57.345 -0.288 0.000 1.132 208 W CB 0.467 29.623 29.460 -0.506 0.000 1.465 208 W HN -0.142 nan 8.180 nan 0.000 0.576 209 V N -1.618 118.312 119.914 0.028 0.000 3.147 209 V HA 0.666 4.786 4.120 0.000 0.000 0.299 209 V C -2.815 173.210 176.094 -0.116 0.000 1.302 209 V CA -2.860 59.421 62.300 -0.033 0.000 1.015 209 V CB 1.710 33.490 31.823 -0.072 0.000 1.086 209 V HN 0.394 nan 8.190 nan 0.000 0.437 210 P HA 0.191 nan 4.420 nan 0.000 0.269 210 P C -1.146 175.980 177.300 -0.289 0.000 1.215 210 P CA 0.463 63.336 63.100 -0.379 0.000 0.780 210 P CB 0.698 31.903 31.700 -0.825 0.000 0.898 211 D N 2.755 123.041 120.400 -0.191 0.000 2.373 211 D HA 0.156 4.796 4.640 0.000 0.000 0.227 211 D C -1.373 174.895 176.300 -0.054 0.000 1.091 211 D CA -2.664 51.281 54.000 -0.093 0.000 0.840 211 D CB 0.750 41.531 40.800 -0.032 0.000 1.060 211 D HN 0.093 nan 8.370 nan 0.000 0.502 212 P HA -0.238 nan 4.420 nan 0.000 0.216 212 P C 1.193 178.533 177.300 0.066 0.000 1.150 212 P CA 1.116 64.279 63.100 0.106 0.000 0.843 212 P CB 0.051 31.812 31.700 0.103 0.000 0.787 213 S N 0.290 116.008 115.700 0.030 0.000 2.507 213 S HA -0.104 4.366 4.470 0.000 0.000 0.235 213 S C 1.530 176.140 174.600 0.016 0.000 0.988 213 S CA 1.010 59.221 58.200 0.019 0.000 0.944 213 S CB -0.843 62.361 63.200 0.006 0.000 0.762 213 S HN 0.450 nan 8.310 nan 0.000 0.526 214 K N -0.979 119.431 120.400 0.016 0.000 2.585 214 K HA 0.266 4.586 4.320 0.000 0.000 0.210 214 K C -0.209 176.398 176.600 0.011 0.000 1.294 214 K CA -0.448 55.844 56.287 0.008 0.000 1.025 214 K CB -0.182 32.313 32.500 -0.007 0.000 1.076 214 K HN 0.012 nan 8.250 nan 0.000 0.613 215 N N 2.550 121.274 118.700 0.039 0.000 3.115 215 N HA 0.003 4.743 4.740 0.000 0.000 0.305 215 N C -0.159 175.381 175.510 0.050 0.000 1.305 215 N CA 0.355 53.434 53.050 0.048 0.000 1.154 215 N CB 0.721 39.267 38.487 0.099 0.000 1.454 215 N HN 0.269 nan 8.380 nan 0.000 0.551 216 E N 0.238 120.453 120.200 0.025 0.000 2.187 216 E HA -0.169 4.181 4.350 0.000 0.000 0.199 216 E C 0.899 177.513 176.600 0.023 0.000 1.004 216 E CA 1.115 57.527 56.400 0.020 0.000 0.813 216 E CB 0.032 29.738 29.700 0.009 0.000 0.736 216 E HN 0.269 nan 8.360 nan 0.000 0.468 217 N N -0.626 118.087 118.700 0.022 0.000 2.282 217 N HA 0.049 4.789 4.740 0.000 0.000 0.240 217 N C -1.059 174.482 175.510 0.052 0.000 1.182 217 N CA 0.104 53.173 53.050 0.032 0.000 0.874 217 N CB 0.710 39.209 38.487 0.020 0.000 1.126 217 N HN 0.104 nan 8.380 nan 0.000 0.516 218 T N -1.848 112.744 114.554 0.063 0.000 2.778 218 T HA 0.596 4.946 4.350 0.000 0.000 0.293 218 T C -1.607 173.149 174.700 0.092 0.000 1.144 218 T CA -0.766 61.392 62.100 0.098 0.000 1.010 218 T CB 1.308 70.234 68.868 0.097 0.000 1.325 218 T HN -0.110 nan 8.240 nan 0.000 0.515 219 R N 1.337 121.895 120.500 0.097 0.000 2.604 219 R HA 0.481 4.821 4.340 0.000 0.000 0.281 219 R C -1.582 174.591 176.300 -0.212 0.000 1.020 219 R CA -0.624 55.404 56.100 -0.120 0.000 0.899 219 R CB 1.427 31.712 30.300 -0.024 0.000 1.205 219 R HN 0.881 nan 8.270 nan 0.000 0.450 220 Y N -0.207 119.671 120.300 -0.704 0.000 2.576 220 Y HA 0.865 5.415 4.550 0.000 0.000 0.346 220 Y C -1.189 173.992 175.900 -1.199 0.000 1.018 220 Y CA -1.632 56.095 58.100 -0.622 0.000 1.050 220 Y CB 1.569 40.096 38.460 0.111 0.000 1.280 220 Y HN 0.380 nan 8.280 nan 0.000 0.474 221 F N 0.308 120.049 119.950 -0.348 0.000 2.615 221 F HA 0.791 5.318 4.527 0.000 0.000 0.312 221 F C 0.042 175.779 175.800 -0.105 0.000 1.119 221 F CA -0.941 56.882 58.000 -0.294 0.000 0.979 221 F CB 2.445 41.109 39.000 -0.559 0.000 1.266 221 F HN 0.970 nan 8.300 nan 0.000 0.444 222 G N 0.273 109.252 108.800 0.298 0.000 2.579 222 G HA2 0.576 4.536 3.960 0.000 0.000 0.292 222 G HA3 0.576 4.536 3.960 0.000 0.000 0.292 222 G C -1.786 173.287 174.900 0.288 0.000 1.484 222 G CA -0.706 44.546 45.100 0.253 0.000 0.813 222 G HN 0.883 nan 8.290 nan 0.000 0.515 223 T N -1.193 113.494 114.554 0.222 0.000 3.143 223 T HA 0.560 4.910 4.350 0.000 0.000 0.312 223 T C -1.381 173.603 174.700 0.473 0.000 0.986 223 T CA -0.610 61.689 62.100 0.331 0.000 1.024 223 T CB 1.209 70.205 68.868 0.213 0.000 1.030 223 T HN 1.062 nan 8.240 nan 0.000 0.448 224 Y N 3.312 123.891 120.300 0.464 0.000 2.301 224 Y HA 0.597 5.147 4.550 0.000 0.000 0.325 224 Y C -0.142 175.894 175.900 0.226 0.000 1.203 224 Y CA -0.217 58.122 58.100 0.400 0.000 1.255 224 Y CB 1.541 40.112 38.460 0.186 0.000 1.232 224 Y HN 0.793 nan 8.280 nan 0.000 0.501 225 T N 5.391 119.527 114.554 -0.697 0.000 3.133 225 T HA 0.351 4.701 4.350 0.000 0.000 0.368 225 T C -0.043 174.214 174.700 -0.738 0.000 1.190 225 T CA -0.453 61.373 62.100 -0.456 0.000 1.282 225 T CB 0.142 68.921 68.868 -0.148 0.000 1.042 225 T HN 1.009 nan 8.240 nan 0.000 0.536 226 G N 0.841 109.149 108.800 -0.820 0.000 2.442 226 G HA2 0.585 4.545 3.960 0.000 0.000 0.249 226 G HA3 0.585 4.545 3.960 0.000 0.000 0.249 226 G C 0.145 175.009 174.900 -0.061 0.000 1.263 226 G CA -0.228 44.687 45.100 -0.308 0.000 0.846 226 G HN 0.937 nan 8.290 nan 0.000 0.555 227 G N 0.776 109.589 108.800 0.020 0.000 2.380 227 G HA2 0.260 4.220 3.960 0.000 0.000 0.305 227 G HA3 0.260 4.220 3.960 0.000 0.000 0.305 227 G C 0.158 175.098 174.900 0.066 0.000 1.672 227 G CA -0.133 44.992 45.100 0.042 0.000 0.904 227 G HN 0.559 nan 8.290 nan 0.000 0.686 228 E N 0.318 120.556 120.200 0.064 0.000 2.106 228 E HA -0.088 4.262 4.350 0.000 0.000 0.192 228 E C 1.049 177.684 176.600 0.057 0.000 0.984 228 E CA 1.463 57.901 56.400 0.063 0.000 0.806 228 E CB -0.014 29.716 29.700 0.050 0.000 0.750 228 E HN 0.635 nan 8.360 nan 0.000 0.458 229 N N -0.287 118.442 118.700 0.047 0.000 2.646 229 N HA 0.122 4.862 4.740 0.000 0.000 0.296 229 N C -0.397 175.135 175.510 0.036 0.000 1.886 229 N CA -0.404 52.672 53.050 0.043 0.000 0.855 229 N CB 1.047 39.556 38.487 0.036 0.000 1.336 229 N HN -0.110 nan 8.380 nan 0.000 0.496 230 V N -1.016 118.920 119.914 0.036 0.000 2.715 230 V HA 0.487 4.607 4.120 0.000 0.000 0.299 230 V C -2.435 173.676 176.094 0.029 0.000 1.054 230 V CA -1.347 60.969 62.300 0.025 0.000 1.077 230 V CB 0.749 32.579 31.823 0.011 0.000 0.972 230 V HN 0.206 nan 8.190 nan 0.000 0.484 231 P HA 0.440 nan 4.420 nan 0.000 0.296 231 P C -2.725 174.584 177.300 0.015 0.000 1.306 231 P CA -1.848 61.261 63.100 0.015 0.000 0.818 231 P CB 1.186 32.890 31.700 0.005 0.000 0.969 232 P HA 0.200 nan 4.420 nan 0.000 0.277 232 P C -0.920 176.360 177.300 -0.033 0.000 1.240 232 P CA -0.320 62.796 63.100 0.027 0.000 0.798 232 P CB 0.947 32.682 31.700 0.058 0.000 0.979 233 V N 3.065 122.939 119.914 -0.067 0.000 2.569 233 V HA 0.426 4.546 4.120 0.000 0.000 0.301 233 V C 0.022 175.959 176.094 -0.261 0.000 1.044 233 V CA -0.506 61.702 62.300 -0.153 0.000 0.874 233 V CB 1.588 33.344 31.823 -0.111 0.000 1.002 233 V HN 0.419 nan 8.190 nan 0.000 0.424 234 L N 4.013 125.017 121.223 -0.364 0.000 2.381 234 L HA 0.687 5.027 4.340 0.000 0.000 0.268 234 L C -1.032 175.501 176.870 -0.561 0.000 0.997 234 L CA -0.652 53.950 54.840 -0.397 0.000 0.818 234 L CB 2.567 44.463 42.059 -0.272 0.000 1.310 234 L HN 0.690 nan 8.230 nan 0.000 0.416 235 H N 2.326 121.314 119.070 -0.136 0.000 2.489 235 H HA 0.569 5.125 4.556 0.000 0.000 0.343 235 H C -1.001 174.240 175.328 -0.145 0.000 1.086 235 H CA -0.368 55.607 56.048 -0.123 0.000 1.198 235 H CB 2.510 32.205 29.762 -0.112 0.000 1.490 235 H HN 0.410 nan 8.280 nan 0.000 0.504 236 I N 2.772 123.324 120.570 -0.030 0.000 2.406 236 I HA 0.505 4.675 4.170 0.000 0.000 0.290 236 I C -1.068 175.001 176.117 -0.080 0.000 0.999 236 I CA 0.104 61.348 61.300 -0.094 0.000 1.124 236 I CB 0.889 38.823 38.000 -0.110 0.000 1.289 236 I HN 0.626 nan 8.210 nan 0.000 0.441 237 T N 5.393 119.873 114.554 -0.123 0.000 3.159 237 T HA 0.200 4.550 4.350 0.000 0.000 0.343 237 T C -0.084 174.520 174.700 -0.161 0.000 1.364 237 T CA -0.719 61.309 62.100 -0.121 0.000 1.102 237 T CB 1.069 69.878 68.868 -0.098 0.000 1.263 237 T HN 0.692 nan 8.240 nan 0.000 0.477 238 N N 0.178 118.792 118.700 -0.143 0.000 2.276 238 N HA 0.018 4.758 4.740 0.000 0.000 0.212 238 N C 0.804 176.247 175.510 -0.112 0.000 1.127 238 N CA -0.252 52.706 53.050 -0.154 0.000 0.834 238 N CB 0.019 38.425 38.487 -0.136 0.000 1.014 238 N HN 0.630 nan 8.380 nan 0.000 0.491 239 T N -3.685 110.808 114.554 -0.102 0.000 3.023 239 T HA 0.452 4.802 4.350 0.000 0.000 0.253 239 T C 0.716 175.366 174.700 -0.084 0.000 1.038 239 T CA -0.274 61.778 62.100 -0.080 0.000 0.962 239 T CB 0.321 69.148 68.868 -0.068 0.000 1.018 239 T HN 0.351 nan 8.240 nan 0.000 0.521 240 A N 1.788 124.544 122.820 -0.106 0.000 2.289 240 A HA 0.648 4.968 4.320 0.000 0.000 0.298 240 A C 0.098 177.617 177.584 -0.108 0.000 1.208 240 A CA -0.374 51.598 52.037 -0.109 0.000 0.845 240 A CB 0.322 19.243 19.000 -0.131 0.000 1.125 240 A HN 0.254 nan 8.150 nan 0.000 0.517 241 T N 1.737 116.239 114.554 -0.086 0.000 2.887 241 T HA 0.658 5.008 4.350 0.000 0.000 0.288 241 T C -0.216 174.438 174.700 -0.077 0.000 1.021 241 T CA -0.264 61.791 62.100 -0.075 0.000 1.000 241 T CB 1.673 70.512 68.868 -0.048 0.000 1.034 241 T HN 0.575 nan 8.240 nan 0.000 0.467 242 T N 1.802 116.310 114.554 -0.076 0.000 2.841 242 T HA 0.554 4.904 4.350 0.000 0.000 0.283 242 T C -0.350 174.341 174.700 -0.015 0.000 1.000 242 T CA -0.504 61.551 62.100 -0.074 0.000 0.977 242 T CB 1.380 70.157 68.868 -0.152 0.000 0.979 242 T HN 0.334 nan 8.240 nan 0.000 0.446 243 V N 4.422 124.344 119.914 0.014 0.000 2.481 243 V HA 0.319 4.439 4.120 0.000 0.000 0.286 243 V C 0.790 176.948 176.094 0.108 0.000 1.042 243 V CA -0.398 61.931 62.300 0.049 0.000 0.928 243 V CB 1.363 33.208 31.823 0.037 0.000 0.986 243 V HN 0.816 nan 8.190 nan 0.000 0.462 244 L N 4.197 125.488 121.223 0.115 0.000 2.616 244 L HA 0.266 4.606 4.340 0.000 0.000 0.229 244 L C 0.709 177.644 176.870 0.108 0.000 1.110 244 L CA 0.080 55.013 54.840 0.155 0.000 0.884 244 L CB -0.028 42.127 42.059 0.160 0.000 1.115 244 L HN 0.430 nan 8.230 nan 0.000 0.481 245 L N 1.695 122.964 121.223 0.077 0.000 2.506 245 L HA -0.033 4.307 4.340 0.000 0.000 0.281 245 L C 0.333 177.231 176.870 0.048 0.000 1.228 245 L CA 0.368 55.242 54.840 0.055 0.000 0.850 245 L CB 0.173 42.255 42.059 0.038 0.000 1.110 245 L HN 0.271 nan 8.230 nan 0.000 0.496 246 D N 1.289 121.712 120.400 0.037 0.000 2.529 246 D HA 0.088 4.728 4.640 0.000 0.000 0.273 246 D C 0.653 176.965 176.300 0.019 0.000 1.197 246 D CA -0.503 53.513 54.000 0.026 0.000 1.070 246 D CB 0.622 41.436 40.800 0.023 0.000 1.134 246 D HN 0.412 nan 8.370 nan 0.000 0.590 247 E N -0.846 119.362 120.200 0.012 0.000 2.058 247 E HA -0.202 4.148 4.350 0.000 0.000 0.194 247 E C 1.881 178.487 176.600 0.011 0.000 0.997 247 E CA 1.673 58.079 56.400 0.009 0.000 0.801 247 E CB -0.125 29.578 29.700 0.006 0.000 0.746 247 E HN 0.419 nan 8.360 nan 0.000 0.450 248 Q N -0.832 118.975 119.800 0.012 0.000 2.369 248 Q HA 0.045 4.385 4.340 0.000 0.000 0.206 248 Q C 0.879 176.887 176.000 0.013 0.000 0.963 248 Q CA 1.076 56.886 55.803 0.012 0.000 0.894 248 Q CB 0.351 29.096 28.738 0.012 0.000 0.965 248 Q HN 0.361 nan 8.270 nan 0.000 0.475 249 G N 0.796 109.606 108.800 0.017 0.000 2.427 249 G HA2 -0.142 3.818 3.960 0.000 0.000 0.193 249 G HA3 -0.142 3.818 3.960 0.000 0.000 0.193 249 G C -0.409 174.506 174.900 0.024 0.000 1.086 249 G CA 0.098 45.209 45.100 0.018 0.000 0.818 249 G HN 0.528 nan 8.290 nan 0.000 0.490 250 V N -0.815 119.117 119.914 0.030 0.000 2.655 250 V HA 0.924 5.044 4.120 0.000 0.000 0.301 250 V C 0.548 176.671 176.094 0.050 0.000 1.082 250 V CA 0.555 62.878 62.300 0.039 0.000 0.899 250 V CB 1.554 33.398 31.823 0.035 0.000 1.014 250 V HN 1.454 nan 8.190 nan 0.000 0.429 251 G N 5.275 114.113 108.800 0.063 0.000 2.563 251 G HA2 0.612 4.572 3.960 0.000 0.000 0.283 251 G HA3 0.612 4.572 3.960 0.000 0.000 0.283 251 G C -2.789 172.163 174.900 0.085 0.000 1.309 251 G CA -1.687 43.461 45.100 0.080 0.000 1.022 251 G HN 0.704 nan 8.290 nan 0.000 0.501 252 P HA 0.090 nan 4.420 nan 0.000 0.265 252 P C -0.438 176.931 177.300 0.116 0.000 1.187 252 P CA 0.385 63.548 63.100 0.105 0.000 0.766 252 P CB 0.475 32.252 31.700 0.128 0.000 0.820 253 L N 3.497 124.783 121.223 0.106 0.000 2.296 253 L HA 0.304 4.644 4.340 0.000 0.000 0.286 253 L C -0.124 176.830 176.870 0.140 0.000 1.023 253 L CA -0.790 54.119 54.840 0.115 0.000 0.812 253 L CB 1.177 43.282 42.059 0.077 0.000 1.223 253 L HN 0.362 nan 8.230 nan 0.000 0.421 254 C N 3.978 123.389 119.300 0.184 0.000 2.492 254 C HA 0.084 4.544 4.460 0.000 0.000 0.362 254 C C 1.657 176.753 174.990 0.177 0.000 1.207 254 C CA -0.540 58.603 59.018 0.209 0.000 1.626 254 C CB -0.490 27.390 27.740 0.233 0.000 2.239 254 C HN 0.874 nan 8.230 nan 0.000 0.547 255 K N 2.666 123.166 120.400 0.166 0.000 1.975 255 K HA 0.018 4.338 4.320 0.000 0.000 0.217 255 K C 1.163 177.833 176.600 0.117 0.000 1.037 255 K CA 1.215 57.567 56.287 0.109 0.000 0.971 255 K CB -0.172 32.371 32.500 0.070 0.000 0.749 255 K HN 0.726 nan 8.250 nan 0.000 0.444 256 A N 2.383 125.297 122.820 0.156 0.000 2.451 256 A HA 0.014 4.334 4.320 0.000 0.000 0.266 256 A C -0.845 176.821 177.584 0.137 0.000 1.119 256 A CA -0.228 51.890 52.037 0.135 0.000 0.786 256 A CB -0.019 19.084 19.000 0.172 0.000 1.061 256 A HN 0.308 nan 8.150 nan 0.000 0.503 257 D N 2.540 123.010 120.400 0.116 0.000 2.552 257 D HA 0.113 4.753 4.640 0.000 0.000 0.274 257 D C -0.179 176.165 176.300 0.073 0.000 1.406 257 D CA 1.344 55.431 54.000 0.145 0.000 1.311 257 D CB -0.364 40.538 40.800 0.169 0.000 1.146 257 D HN 0.366 nan 8.370 nan 0.000 0.541 258 S N 0.814 116.530 115.700 0.028 0.000 2.550 258 S HA 0.506 4.976 4.470 0.000 0.000 0.270 258 S C -1.037 173.427 174.600 -0.226 0.000 1.145 258 S CA -0.822 57.248 58.200 -0.216 0.000 0.852 258 S CB 2.243 65.155 63.200 -0.481 0.000 1.119 258 S HN 0.250 nan 8.310 nan 0.000 0.465 259 L N 2.519 123.525 121.223 -0.363 0.000 2.341 259 L HA 0.703 5.043 4.340 0.000 0.000 0.278 259 L C -2.043 174.628 176.870 -0.332 0.000 1.005 259 L CA -0.271 54.456 54.840 -0.188 0.000 0.818 259 L CB 0.786 42.742 42.059 -0.170 0.000 1.259 259 L HN 0.689 nan 8.230 nan 0.000 0.418 260 Y N 3.807 124.087 120.300 -0.033 0.000 2.393 260 Y HA 0.732 5.282 4.550 0.000 0.000 0.341 260 Y C -0.314 175.547 175.900 -0.064 0.000 0.988 260 Y CA -0.886 57.186 58.100 -0.047 0.000 1.078 260 Y CB 2.101 40.552 38.460 -0.014 0.000 1.203 260 Y HN 0.286 nan 8.280 nan 0.000 0.453 261 V N 2.694 122.606 119.914 -0.003 0.000 2.656 261 V HA 0.735 4.855 4.120 0.000 0.000 0.307 261 V C -0.984 175.079 176.094 -0.052 0.000 1.051 261 V CA -0.780 61.423 62.300 -0.162 0.000 0.893 261 V CB 2.129 33.601 31.823 -0.585 0.000 0.999 261 V HN 0.853 nan 8.190 nan 0.000 0.426 262 S N 2.412 118.156 115.700 0.073 0.000 2.536 262 S HA 0.985 5.455 4.470 0.000 0.000 0.271 262 S C -0.577 174.229 174.600 0.344 0.000 1.134 262 S CA -0.397 57.946 58.200 0.239 0.000 0.897 262 S CB 2.145 65.562 63.200 0.361 0.000 1.094 262 S HN 1.454 nan 8.310 nan 0.000 0.473 263 A N 1.049 124.092 122.820 0.372 0.000 2.586 263 A HA 0.920 5.240 4.320 0.000 0.000 0.290 263 A C -1.758 176.008 177.584 0.303 0.000 1.086 263 A CA -0.865 51.394 52.037 0.369 0.000 0.665 263 A CB 1.143 20.396 19.000 0.422 0.000 1.279 263 A HN 1.250 nan 8.150 nan 0.000 0.423 264 V N 0.482 120.537 119.914 0.236 0.000 3.000 264 V HA 0.547 4.667 4.120 0.000 0.000 0.300 264 V C -1.733 174.396 176.094 0.057 0.000 1.251 264 V CA -0.694 61.669 62.300 0.105 0.000 0.972 264 V CB 2.432 34.270 31.823 0.026 0.000 1.065 264 V HN 0.899 nan 8.190 nan 0.000 0.431 265 D N 3.379 123.803 120.400 0.040 0.000 2.978 265 D HA 0.268 4.908 4.640 0.000 0.000 0.268 265 D C -0.817 175.424 176.300 -0.098 0.000 1.252 265 D CA -0.223 53.790 54.000 0.022 0.000 0.771 265 D CB 1.583 42.523 40.800 0.235 0.000 1.361 265 D HN 0.310 nan 8.370 nan 0.000 0.558 266 I N 1.360 121.779 120.570 -0.251 0.000 2.494 266 I HA -0.014 4.156 4.170 0.000 0.000 0.289 266 I C 1.633 177.605 176.117 -0.241 0.000 1.106 266 I CA 0.000 61.182 61.300 -0.198 0.000 1.369 266 I CB 0.424 38.231 38.000 -0.323 0.000 1.410 266 I HN 0.326 nan 8.210 nan 0.000 0.523 267 C N 4.322 123.642 119.300 0.033 0.000 2.514 267 C HA 0.522 4.982 4.460 0.000 0.000 0.271 267 C C 1.388 176.470 174.990 0.154 0.000 1.399 267 C CA 0.477 59.608 59.018 0.188 0.000 1.765 267 C CB -1.780 26.084 27.740 0.208 0.000 1.893 267 C HN 1.050 nan 8.230 nan 0.000 0.531 268 G N -0.356 108.554 108.800 0.183 0.000 2.334 268 G HA2 0.199 4.159 3.960 0.000 0.000 0.249 268 G HA3 0.199 4.159 3.960 0.000 0.000 0.249 268 G C -1.802 173.326 174.900 0.379 0.000 1.327 268 G CA -0.786 44.469 45.100 0.258 0.000 0.979 268 G HN 0.084 nan 8.290 nan 0.000 0.471 269 L N 0.587 121.962 121.223 0.252 0.000 2.319 269 L HA 0.541 4.881 4.340 0.000 0.000 0.281 269 L C -0.700 176.275 176.870 0.175 0.000 1.005 269 L CA -0.781 54.178 54.840 0.198 0.000 0.828 269 L CB 1.697 43.807 42.059 0.084 0.000 1.227 269 L HN 0.485 nan 8.230 nan 0.000 0.415 270 F N 2.794 122.769 119.950 0.040 0.000 2.472 270 F HA 0.232 4.759 4.527 0.000 0.000 0.364 270 F C 0.329 176.119 175.800 -0.017 0.000 1.090 270 F CA -0.352 57.658 58.000 0.017 0.000 1.188 270 F CB 0.877 39.893 39.000 0.026 0.000 1.105 270 F HN 0.280 nan 8.300 nan 0.000 0.536 271 T N 7.031 121.926 114.554 0.569 0.000 2.853 271 T HA 0.217 4.567 4.350 0.000 0.000 0.317 271 T C 0.128 174.993 174.700 0.276 0.000 1.059 271 T CA -0.736 61.530 62.100 0.277 0.000 0.954 271 T CB -0.119 68.832 68.868 0.139 0.000 0.994 271 T HN 0.429 nan 8.240 nan 0.000 0.479 272 N N 1.919 120.641 118.700 0.036 0.000 2.416 272 N HA 0.005 4.745 4.740 0.000 0.000 0.246 272 N C 1.558 177.069 175.510 0.003 0.000 1.260 272 N CA 0.189 53.189 53.050 -0.084 0.000 0.897 272 N CB 0.778 39.158 38.487 -0.179 0.000 1.110 272 N HN 0.459 nan 8.380 nan 0.000 0.439 273 T N 0.251 114.806 114.554 0.001 0.000 2.721 273 T HA -0.203 4.147 4.350 0.000 0.000 0.268 273 T C 2.027 176.728 174.700 0.001 0.000 1.038 273 T CA 1.994 64.103 62.100 0.015 0.000 1.145 273 T CB -0.225 68.647 68.868 0.007 0.000 0.858 273 T HN 0.700 nan 8.240 nan 0.000 0.459 274 S N 0.724 116.412 115.700 -0.020 0.000 2.345 274 S HA 0.182 4.652 4.470 0.000 0.000 0.220 274 S C 2.053 176.644 174.600 -0.016 0.000 1.031 274 S CA 1.199 59.386 58.200 -0.022 0.000 0.996 274 S CB -0.535 62.642 63.200 -0.038 0.000 0.882 274 S HN 0.787 nan 8.310 nan 0.000 0.445 275 G N 0.114 108.903 108.800 -0.019 0.000 2.370 275 G HA2 -0.044 3.916 3.960 0.000 0.000 0.174 275 G HA3 -0.044 3.916 3.960 0.000 0.000 0.174 275 G C 0.143 175.025 174.900 -0.029 0.000 1.002 275 G CA -0.079 45.014 45.100 -0.012 0.000 0.730 275 G HN 0.710 nan 8.290 nan 0.000 0.497 276 T N 0.564 115.088 114.554 -0.050 0.000 2.766 276 T HA 0.607 4.957 4.350 0.000 0.000 0.295 276 T C 0.010 174.664 174.700 -0.077 0.000 1.024 276 T CA 0.147 62.203 62.100 -0.073 0.000 1.018 276 T CB 1.543 70.355 68.868 -0.092 0.000 1.002 276 T HN 0.376 nan 8.240 nan 0.000 0.532 277 Q N 0.297 120.033 119.800 -0.107 0.000 2.379 277 Q HA 0.453 4.793 4.340 0.000 0.000 0.278 277 Q C -1.179 174.713 176.000 -0.179 0.000 1.068 277 Q CA -0.952 54.789 55.803 -0.103 0.000 0.816 277 Q CB 2.563 31.234 28.738 -0.111 0.000 1.387 277 Q HN 0.764 nan 8.270 nan 0.000 0.413 278 Q N 0.209 119.936 119.800 -0.122 0.000 2.456 278 Q HA 0.393 4.733 4.340 0.000 0.000 0.284 278 Q C -1.355 174.670 176.000 0.041 0.000 1.061 278 Q CA -0.939 54.776 55.803 -0.146 0.000 0.799 278 Q CB 1.462 30.160 28.738 -0.067 0.000 1.445 278 Q HN 0.623 nan 8.270 nan 0.000 0.411 279 W N 2.040 123.406 121.300 0.111 0.000 2.565 279 W HA 0.218 4.878 4.660 0.000 0.000 0.325 279 W C 0.415 177.016 176.519 0.136 0.000 1.408 279 W CA -0.333 57.083 57.345 0.118 0.000 1.350 279 W CB 0.558 30.079 29.460 0.103 0.000 1.426 279 W HN 0.464 nan 8.180 nan 0.000 0.538 280 K N 3.329 123.977 120.400 0.413 0.000 2.172 280 K HA 0.607 4.927 4.320 0.000 0.000 0.276 280 K C 0.381 177.106 176.600 0.209 0.000 1.013 280 K CA -0.261 56.193 56.287 0.278 0.000 0.913 280 K CB 0.776 33.396 32.500 0.200 0.000 1.055 280 K HN 0.526 nan 8.250 nan 0.000 0.461 281 G N 2.757 111.662 108.800 0.174 0.000 3.013 281 G HA2 0.762 4.722 3.960 0.000 0.000 0.278 281 G HA3 0.762 4.722 3.960 0.000 0.000 0.278 281 G C -1.507 173.469 174.900 0.126 0.000 1.353 281 G CA -0.758 44.425 45.100 0.139 0.000 1.043 281 G HN 0.546 nan 8.290 nan 0.000 0.523 282 L N 0.389 121.687 121.223 0.124 0.000 2.612 282 L HA 0.406 4.746 4.340 0.000 0.000 0.256 282 L C -2.407 174.535 176.870 0.121 0.000 0.949 282 L CA -1.670 53.233 54.840 0.104 0.000 0.867 282 L CB 3.469 45.576 42.059 0.080 0.000 1.417 282 L HN 0.393 nan 8.230 nan 0.000 0.414 283 P HA 0.255 nan 4.420 nan 0.000 0.276 283 P C -1.602 175.790 177.300 0.152 0.000 1.252 283 P CA -0.520 62.684 63.100 0.173 0.000 0.802 283 P CB 1.352 33.154 31.700 0.171 0.000 1.035 284 R N 0.875 121.520 120.500 0.242 0.000 2.686 284 R HA 0.406 4.746 4.340 0.000 0.000 0.283 284 R C -1.430 175.060 176.300 0.317 0.000 0.978 284 R CA -0.763 55.433 56.100 0.160 0.000 0.897 284 R CB 1.176 31.537 30.300 0.101 0.000 1.192 284 R HN 0.460 nan 8.270 nan 0.000 0.457 285 Y N 3.646 123.911 120.300 -0.059 0.000 2.403 285 Y HA 0.612 5.162 4.550 0.000 0.000 0.323 285 Y C -1.669 174.087 175.900 -0.239 0.000 1.226 285 Y CA -0.945 57.180 58.100 0.041 0.000 1.235 285 Y CB 1.041 39.457 38.460 -0.073 0.000 1.248 285 Y HN 0.519 nan 8.280 nan 0.000 0.489 286 F N 3.075 122.929 119.950 -0.160 0.000 2.608 286 F HA 0.409 4.936 4.527 0.000 0.000 0.309 286 F C -0.867 174.751 175.800 -0.304 0.000 1.103 286 F CA -1.157 56.782 58.000 -0.103 0.000 0.954 286 F CB 2.148 41.073 39.000 -0.124 0.000 1.267 286 F HN 0.406 nan 8.300 nan 0.000 0.444 287 K N 3.914 124.397 120.400 0.138 0.000 2.621 287 K HA 0.645 4.965 4.320 0.000 0.000 0.233 287 K C -1.814 174.841 176.600 0.091 0.000 0.972 287 K CA -0.375 55.962 56.287 0.084 0.000 0.988 287 K CB 0.529 33.179 32.500 0.251 0.000 1.187 287 K HN 0.514 nan 8.250 nan 0.000 0.471 288 I N 2.418 123.024 120.570 0.059 0.000 2.428 288 I HA 0.262 4.432 4.170 0.000 0.000 0.296 288 I C -0.005 176.133 176.117 0.037 0.000 0.985 288 I CA -0.243 61.093 61.300 0.060 0.000 1.260 288 I CB 1.989 40.016 38.000 0.044 0.000 1.389 288 I HN 0.445 nan 8.210 nan 0.000 0.484 289 T N 6.631 121.218 114.554 0.056 0.000 2.786 289 T HA 0.728 5.078 4.350 0.000 0.000 0.283 289 T C -0.217 174.525 174.700 0.071 0.000 0.992 289 T CA -0.558 61.589 62.100 0.078 0.000 0.954 289 T CB 0.547 69.459 68.868 0.072 0.000 0.934 289 T HN 0.230 nan 8.240 nan 0.000 0.440 290 L N 3.362 124.627 121.223 0.070 0.000 2.322 290 L HA 0.834 5.174 4.340 0.000 0.000 0.269 290 L C 0.344 177.367 176.870 0.255 0.000 1.012 290 L CA -1.229 53.667 54.840 0.094 0.000 0.815 290 L CB 1.706 43.687 42.059 -0.130 0.000 1.295 290 L HN 0.675 nan 8.230 nan 0.000 0.438 291 R N -0.296 120.431 120.500 0.378 0.000 2.795 291 R HA 0.571 4.911 4.340 0.000 0.000 0.268 291 R C -1.538 175.015 176.300 0.421 0.000 1.041 291 R CA -1.182 55.170 56.100 0.421 0.000 0.927 291 R CB 1.401 31.831 30.300 0.216 0.000 1.235 291 R HN 0.289 nan 8.270 nan 0.000 0.463 292 K N 1.182 121.705 120.400 0.205 0.000 2.267 292 K HA 0.273 4.593 4.320 0.000 0.000 0.282 292 K C -0.632 175.966 176.600 -0.004 0.000 1.078 292 K CA -0.780 55.489 56.287 -0.031 0.000 0.903 292 K CB 1.205 33.609 32.500 -0.160 0.000 1.111 292 K HN 0.248 nan 8.250 nan 0.000 0.475 293 R N 1.826 122.321 120.500 -0.009 0.000 2.255 293 R HA 0.153 4.493 4.340 0.000 0.000 0.326 293 R C -0.802 175.484 176.300 -0.023 0.000 0.986 293 R CA -0.451 55.652 56.100 0.004 0.000 0.847 293 R CB 0.734 31.055 30.300 0.035 0.000 1.111 293 R HN 0.619 nan 8.270 nan 0.000 0.452 294 S N 2.698 118.388 115.700 -0.017 0.000 2.548 294 S HA 0.538 5.008 4.470 0.000 0.000 0.277 294 S C 0.241 174.836 174.600 -0.008 0.000 1.315 294 S CA -0.700 57.488 58.200 -0.019 0.000 1.050 294 S CB 0.888 64.080 63.200 -0.013 0.000 0.918 294 S HN 0.407 nan 8.310 nan 0.000 0.497 295 V N 0.087 119.995 119.914 -0.009 0.000 3.156 295 V HA 0.665 4.785 4.120 0.000 0.000 0.310 295 V C 0.498 176.593 176.094 0.001 0.000 1.234 295 V CA -1.103 61.195 62.300 -0.003 0.000 1.065 295 V CB 1.535 33.355 31.823 -0.006 0.000 1.088 295 V HN 0.650 nan 8.190 nan 0.000 0.451 296 K N 0.447 120.850 120.400 0.004 0.000 2.564 296 K HA 0.414 4.734 4.320 0.000 0.000 0.204 296 K C 0.095 176.708 176.600 0.023 0.000 1.073 296 K CA 0.635 56.928 56.287 0.011 0.000 1.137 296 K CB -0.143 32.363 32.500 0.011 0.000 1.490 296 K HN 0.774 nan 8.250 nan 0.000 0.466 297 N N 1.029 119.743 118.700 0.024 0.000 2.531 297 N HA 0.246 4.986 4.740 0.000 0.000 0.268 297 N C -2.121 173.405 175.510 0.027 0.000 1.023 297 N CA -1.199 51.882 53.050 0.051 0.000 0.896 297 N CB 1.738 40.262 38.487 0.061 0.000 1.233 297 N HN 0.174 nan 8.380 nan 0.000 0.512 298 P HA -0.056 nan 4.420 nan 0.000 0.214 298 P C -0.212 176.972 177.300 -0.192 0.000 1.162 298 P CA 1.455 64.411 63.100 -0.239 0.000 0.874 298 P CB 0.126 31.471 31.700 -0.591 0.000 0.784 299 Y N -1.513 118.794 120.300 0.011 0.000 2.517 299 Y HA 0.477 5.027 4.550 0.000 0.000 0.330 299 Y C -1.823 174.086 175.900 0.014 0.000 0.917 299 Y CA -4.478 53.630 58.100 0.013 0.000 1.131 299 Y CB -1.858 36.609 38.460 0.010 0.000 1.175 299 Y HN 0.038 nan 8.280 nan 0.000 0.620 300 P HA 0.008 nan 4.420 nan 0.000 0.262 300 P C 0.443 177.795 177.300 0.087 0.000 1.339 300 P CA -0.200 62.974 63.100 0.124 0.000 0.706 300 P CB 0.840 32.595 31.700 0.093 0.000 1.424 301 I N -0.403 120.207 120.570 0.068 0.000 2.752 301 I HA 0.141 4.311 4.170 0.000 0.000 0.289 301 I C 0.144 176.311 176.117 0.084 0.000 1.197 301 I CA 0.957 62.295 61.300 0.062 0.000 1.432 301 I CB -0.220 37.809 38.000 0.048 0.000 1.359 301 I HN 0.230 nan 8.210 nan 0.000 0.571 302 S N 5.329 121.086 115.700 0.095 0.000 2.570 302 S HA 0.527 4.998 4.470 0.000 0.000 0.270 302 S C -0.320 174.393 174.600 0.189 0.000 1.149 302 S CA -0.556 57.721 58.200 0.128 0.000 0.837 302 S CB 0.898 64.161 63.200 0.104 0.000 1.124 302 S HN 0.574 nan 8.310 nan 0.000 0.465 303 F N 3.039 123.001 119.950 0.020 0.000 2.282 303 F HA 0.535 5.062 4.527 0.000 0.000 0.255 303 F C 0.238 176.047 175.800 0.015 0.000 0.959 303 F CA 0.266 58.274 58.000 0.014 0.000 1.170 303 F CB -0.456 38.551 39.000 0.012 0.000 1.376 303 F HN 0.646 nan 8.300 nan 0.000 0.709 304 L N -0.273 120.820 121.223 -0.216 0.000 2.805 304 L HA 0.346 4.686 4.340 0.000 0.000 0.242 304 L C 1.052 177.867 176.870 -0.091 0.000 1.180 304 L CA -0.870 53.787 54.840 -0.305 0.000 1.001 304 L CB -0.237 41.665 42.059 -0.260 0.000 1.864 304 L HN 0.125 nan 8.230 nan 0.000 0.551 305 L N -0.373 120.808 121.223 -0.070 0.000 1.961 305 L HA 0.082 4.422 4.340 0.000 0.000 0.210 305 L C 0.912 177.792 176.870 0.015 0.000 1.072 305 L CA 1.251 56.079 54.840 -0.019 0.000 0.749 305 L CB -1.483 40.565 42.059 -0.018 0.000 0.889 305 L HN 0.884 nan 8.230 nan 0.000 0.432 306 S N -2.354 113.358 115.700 0.021 0.000 2.787 306 S HA 0.257 4.727 4.470 0.000 0.000 0.280 306 S C -1.464 173.156 174.600 0.034 0.000 0.889 306 S CA -1.031 57.192 58.200 0.038 0.000 0.926 306 S CB 1.474 64.692 63.200 0.030 0.000 1.167 306 S HN 0.445 nan 8.310 nan 0.000 0.471 307 D N -0.037 120.387 120.400 0.041 0.000 2.599 307 D HA 0.801 5.441 4.640 0.000 0.000 0.252 307 D C 0.128 176.445 176.300 0.029 0.000 1.232 307 D CA -0.473 53.547 54.000 0.034 0.000 0.819 307 D CB 1.189 42.016 40.800 0.044 0.000 1.401 307 D HN 0.468 nan 8.370 nan 0.000 0.429 308 L N 0.001 121.236 121.223 0.021 0.000 2.604 308 L HA 0.556 4.896 4.340 0.000 0.000 0.150 308 L C 0.752 177.630 176.870 0.012 0.000 1.292 308 L CA -0.652 54.197 54.840 0.015 0.000 0.977 308 L CB -0.693 41.371 42.059 0.009 0.000 1.943 308 L HN 0.391 nan 8.230 nan 0.000 0.508 309 I N 3.122 123.697 120.570 0.009 0.000 3.185 309 I HA -0.260 3.910 4.170 0.000 0.000 0.300 309 I C 1.565 177.687 176.117 0.008 0.000 1.245 309 I CA 1.120 62.424 61.300 0.007 0.000 1.413 309 I CB 0.706 38.709 38.000 0.005 0.000 1.324 309 I HN 0.710 nan 8.210 nan 0.000 0.588 310 N N 4.543 123.247 118.700 0.005 0.000 2.037 310 N HA -0.226 4.514 4.740 0.000 0.000 0.196 310 N C 0.372 175.885 175.510 0.006 0.000 1.034 310 N CA 1.530 54.583 53.050 0.005 0.000 0.861 310 N CB -0.028 38.460 38.487 0.003 0.000 1.039 310 N HN 0.579 nan 8.380 nan 0.000 0.427 311 R N -0.769 119.735 120.500 0.006 0.000 2.797 311 R HA 0.238 4.578 4.340 0.000 0.000 0.274 311 R C -1.038 175.266 176.300 0.006 0.000 1.652 311 R CA -0.385 55.718 56.100 0.006 0.000 1.175 311 R CB 0.857 31.160 30.300 0.004 0.000 1.283 311 R HN 0.146 nan 8.270 nan 0.000 0.513 312 R N 1.973 122.478 120.500 0.009 0.000 4.609 312 R HA 0.080 4.420 4.340 0.000 0.000 0.235 312 R C -0.660 175.645 176.300 0.009 0.000 1.836 312 R CA 0.086 56.191 56.100 0.009 0.000 1.564 312 R CB -0.039 30.268 30.300 0.011 0.000 1.382 312 R HN 0.368 nan 8.270 nan 0.000 0.776 313 T N 2.419 116.977 114.554 0.007 0.000 3.057 313 T HA -0.058 4.292 4.350 0.000 0.000 0.232 313 T C 0.227 174.931 174.700 0.007 0.000 1.018 313 T CA 0.499 62.604 62.100 0.007 0.000 1.506 313 T CB -0.087 68.784 68.868 0.005 0.000 1.063 313 T HN 0.197 nan 8.240 nan 0.000 0.613 314 Q N 4.284 124.089 119.800 0.008 0.000 2.513 314 Q HA 0.060 4.400 4.340 0.000 0.000 0.227 314 Q C 0.916 176.921 176.000 0.007 0.000 1.257 314 Q CA -0.250 55.558 55.803 0.008 0.000 0.915 314 Q CB 0.141 28.884 28.738 0.008 0.000 1.507 314 Q HN 0.601 nan 8.270 nan 0.000 0.543 315 R N 0.797 121.301 120.500 0.006 0.000 2.822 315 R HA 0.406 4.746 4.340 0.000 0.000 0.277 315 R C -0.145 176.158 176.300 0.006 0.000 1.102 315 R CA -0.186 55.918 56.100 0.006 0.000 1.207 315 R CB 0.073 30.376 30.300 0.004 0.000 1.139 315 R HN 0.106 nan 8.270 nan 0.000 0.557 316 V N -3.275 116.642 119.914 0.005 0.000 3.204 316 V HA 0.284 4.404 4.120 0.000 0.000 0.298 316 V C -0.293 175.804 176.094 0.005 0.000 1.328 316 V CA -0.905 61.398 62.300 0.005 0.000 1.035 316 V CB 1.960 33.786 31.823 0.006 0.000 1.095 316 V HN 0.666 nan 8.190 nan 0.000 0.442 317 D N 1.700 122.103 120.400 0.005 0.000 1.989 317 D HA 0.392 5.032 4.640 0.000 0.000 0.259 317 D C 1.214 177.516 176.300 0.004 0.000 0.992 317 D CA 2.068 56.070 54.000 0.004 0.000 0.912 317 D CB -0.700 40.102 40.800 0.004 0.000 1.083 317 D HN 1.723 nan 8.370 nan 0.000 0.441 318 G N 0.105 108.908 108.800 0.004 0.000 3.374 318 G HA2 -0.307 3.653 3.960 0.000 0.000 0.630 318 G HA3 -0.307 3.653 3.960 0.000 0.000 0.630 318 G C -0.569 174.334 174.900 0.005 0.000 1.657 318 G CA 0.049 45.152 45.100 0.005 0.000 1.236 318 G HN 0.430 nan 8.290 nan 0.000 0.593 319 Q N 1.255 121.058 119.800 0.005 0.000 2.748 319 Q HA -0.006 4.334 4.340 0.000 0.000 0.385 319 Q C -1.482 174.521 176.000 0.006 0.000 1.156 319 Q CA 0.841 56.648 55.803 0.005 0.000 1.143 319 Q CB 0.204 28.945 28.738 0.006 0.000 1.138 319 Q HN 0.581 nan 8.270 nan 0.000 0.445 320 P HA 0.001 nan 4.420 nan 0.000 0.276 320 P C -0.581 176.722 177.300 0.006 0.000 1.264 320 P CA -0.022 63.081 63.100 0.005 0.000 0.769 320 P CB 0.742 32.445 31.700 0.005 0.000 0.840 321 M N 3.810 123.414 119.600 0.007 0.000 2.560 321 M HA 0.365 4.845 4.480 0.000 0.000 0.297 321 M C 0.243 176.548 176.300 0.008 0.000 1.201 321 M CA -0.538 54.767 55.300 0.008 0.000 0.973 321 M CB -0.816 31.788 32.600 0.008 0.000 1.401 321 M HN 0.380 nan 8.290 nan 0.000 0.497 322 I N -1.793 118.781 120.570 0.007 0.000 3.093 322 I HA 0.655 4.825 4.170 0.000 0.000 0.308 322 I C 0.771 176.891 176.117 0.006 0.000 1.303 322 I CA -0.087 61.217 61.300 0.006 0.000 0.975 322 I CB 1.907 39.910 38.000 0.005 0.000 1.286 322 I HN 0.448 nan 8.210 nan 0.000 0.459 323 G N 4.530 113.333 108.800 0.006 0.000 2.566 323 G HA2 -0.304 3.656 3.960 0.000 0.000 0.280 323 G HA3 -0.304 3.656 3.960 0.000 0.000 0.280 323 G C 0.746 175.650 174.900 0.006 0.000 1.225 323 G CA 0.364 45.467 45.100 0.005 0.000 0.966 323 G HN 0.540 nan 8.290 nan 0.000 0.560 324 M N 0.379 119.981 119.600 0.004 0.000 2.337 324 M HA -0.042 4.438 4.480 0.000 0.000 0.261 324 M C 2.074 178.376 176.300 0.004 0.000 1.067 324 M CA 2.325 57.627 55.300 0.003 0.000 1.074 324 M CB -0.854 31.747 32.600 0.002 0.000 1.395 324 M HN 0.434 nan 8.290 nan 0.000 0.431 325 S N -0.981 114.722 115.700 0.005 0.000 2.846 325 S HA 0.091 4.561 4.470 0.000 0.000 0.249 325 S C 0.444 175.048 174.600 0.007 0.000 1.028 325 S CA -0.317 57.887 58.200 0.005 0.000 1.043 325 S CB 0.382 63.584 63.200 0.004 0.000 0.990 325 S HN 0.422 nan 8.310 nan 0.000 0.564 326 S N 2.164 117.868 115.700 0.008 0.000 2.810 326 S HA -0.103 4.367 4.470 0.000 0.000 0.329 326 S C 1.044 175.650 174.600 0.010 0.000 1.231 326 S CA 0.316 58.521 58.200 0.009 0.000 1.042 326 S CB 0.260 63.467 63.200 0.011 0.000 0.756 326 S HN 0.505 nan 8.310 nan 0.000 0.504 327 Q N 2.701 122.507 119.800 0.009 0.000 2.320 327 Q HA 0.112 4.452 4.340 0.000 0.000 0.201 327 Q C 0.469 176.476 176.000 0.012 0.000 0.910 327 Q CA -0.017 55.792 55.803 0.010 0.000 0.946 327 Q CB 0.276 29.020 28.738 0.009 0.000 1.062 327 Q HN 0.700 nan 8.270 nan 0.000 0.503 328 V N 0.502 120.423 119.914 0.013 0.000 2.408 328 V HA 0.069 4.189 4.120 0.000 0.000 0.267 328 V C 0.692 176.797 176.094 0.017 0.000 1.047 328 V CA -0.147 62.162 62.300 0.015 0.000 0.937 328 V CB 0.853 32.684 31.823 0.014 0.000 0.999 328 V HN 0.284 nan 8.190 nan 0.000 0.472 329 E N 3.914 124.124 120.200 0.018 0.000 2.489 329 E HA 0.289 4.639 4.350 0.000 0.000 0.193 329 E C 0.359 176.973 176.600 0.025 0.000 1.057 329 E CA 0.125 56.537 56.400 0.020 0.000 0.866 329 E CB 0.475 30.186 29.700 0.018 0.000 0.916 329 E HN 0.885 nan 8.360 nan 0.000 0.500 330 E N -0.004 120.212 120.200 0.026 0.000 2.419 330 E HA 0.279 4.629 4.350 0.000 0.000 0.285 330 E C -2.101 174.516 176.600 0.029 0.000 1.079 330 E CA -0.511 55.907 56.400 0.030 0.000 0.864 330 E CB 2.072 31.792 29.700 0.033 0.000 1.216 330 E HN -0.033 nan 8.360 nan 0.000 0.428 331 V N 3.500 123.429 119.914 0.025 0.000 2.668 331 V HA 0.592 4.712 4.120 0.000 0.000 0.304 331 V C -0.616 175.484 176.094 0.011 0.000 1.071 331 V CA -0.713 61.599 62.300 0.020 0.000 0.894 331 V CB 1.937 33.763 31.823 0.005 0.000 1.008 331 V HN 0.605 nan 8.190 nan 0.000 0.425 332 R N 2.716 123.245 120.500 0.048 0.000 2.803 332 R HA 0.922 5.262 4.340 0.000 0.000 0.276 332 R C -1.698 174.643 176.300 0.069 0.000 0.978 332 R CA -0.904 55.215 56.100 0.032 0.000 0.939 332 R CB 2.722 33.116 30.300 0.156 0.000 1.179 332 R HN 0.443 nan 8.270 nan 0.000 0.472 333 V N 2.685 122.563 119.914 -0.060 0.000 2.612 333 V HA 0.368 4.488 4.120 0.000 0.000 0.301 333 V C -1.400 174.655 176.094 -0.066 0.000 1.059 333 V CA -0.885 61.433 62.300 0.030 0.000 0.886 333 V CB 1.316 33.115 31.823 -0.040 0.000 1.007 333 V HN 0.598 nan 8.190 nan 0.000 0.426 334 Y N 1.732 122.019 120.300 -0.022 0.000 2.602 334 Y HA 0.834 5.384 4.550 0.000 0.000 0.330 334 Y C 0.279 176.168 175.900 -0.017 0.000 1.114 334 Y CA -1.536 56.553 58.100 -0.018 0.000 1.182 334 Y CB 1.615 40.068 38.460 -0.012 0.000 1.305 334 Y HN 0.708 nan 8.280 nan 0.000 0.502 335 E N 1.500 121.791 120.200 0.151 0.000 2.830 335 E HA 0.269 4.619 4.350 0.000 0.000 0.333 335 E C -1.555 175.082 176.600 0.062 0.000 0.974 335 E CA -0.355 56.092 56.400 0.079 0.000 0.819 335 E CB 1.153 30.875 29.700 0.037 0.000 1.293 335 E HN 0.603 nan 8.360 nan 0.000 0.419 336 D N 1.123 121.554 120.400 0.053 0.000 3.841 336 D HA -0.180 4.460 4.640 0.000 0.000 0.276 336 D C -1.045 175.289 176.300 0.057 0.000 2.088 336 D CA 2.083 56.107 54.000 0.040 0.000 1.152 336 D CB -0.681 40.135 40.800 0.026 0.000 0.944 336 D HN 0.724 nan 8.370 nan 0.000 1.144 337 T N -2.873 111.707 114.554 0.044 0.000 2.792 337 T HA 0.724 5.074 4.350 0.000 0.000 0.303 337 T C -0.626 174.096 174.700 0.037 0.000 1.310 337 T CA -0.087 62.044 62.100 0.052 0.000 1.007 337 T CB 2.025 70.918 68.868 0.042 0.000 1.335 337 T HN 0.757 nan 8.240 nan 0.000 0.504 338 E N -0.151 120.073 120.200 0.040 0.000 2.446 338 E HA 0.541 4.891 4.350 0.000 0.000 0.267 338 E C -1.155 175.461 176.600 0.027 0.000 0.955 338 E CA -1.250 55.166 56.400 0.028 0.000 0.842 338 E CB 1.366 31.080 29.700 0.024 0.000 1.504 338 E HN 0.713 nan 8.360 nan 0.000 0.438 339 E N 0.471 120.684 120.200 0.021 0.000 2.366 339 E HA 0.146 4.496 4.350 0.000 0.000 0.266 339 E C -0.298 176.316 176.600 0.023 0.000 1.051 339 E CA -0.819 55.592 56.400 0.019 0.000 0.884 339 E CB 0.900 30.609 29.700 0.014 0.000 1.006 339 E HN 0.274 nan 8.360 nan 0.000 0.417 340 L N 5.178 126.415 121.223 0.022 0.000 2.737 340 L HA 0.022 4.362 4.340 0.000 0.000 0.275 340 L C -2.032 174.851 176.870 0.022 0.000 1.179 340 L CA -0.737 54.118 54.840 0.025 0.000 0.970 340 L CB -0.484 41.587 42.059 0.020 0.000 1.268 340 L HN 0.343 nan 8.230 nan 0.000 0.485 341 P HA 0.218 nan 4.420 nan 0.000 0.286 341 P C 0.712 178.024 177.300 0.020 0.000 1.269 341 P CA -0.294 62.819 63.100 0.021 0.000 0.787 341 P CB 1.334 33.047 31.700 0.022 0.000 0.920 342 G N 2.825 111.634 108.800 0.015 0.000 2.469 342 G HA2 -0.215 3.745 3.960 0.000 0.000 0.220 342 G HA3 -0.215 3.745 3.960 0.000 0.000 0.220 342 G C 0.395 175.304 174.900 0.015 0.000 1.136 342 G CA 0.586 45.694 45.100 0.014 0.000 0.759 342 G HN 0.568 nan 8.290 nan 0.000 0.562 343 D N -0.017 120.392 120.400 0.015 0.000 2.485 343 D HA 0.284 4.924 4.640 0.000 0.000 0.229 343 D C -1.298 175.014 176.300 0.019 0.000 1.101 343 D CA -2.516 51.493 54.000 0.016 0.000 0.906 343 D CB 1.507 42.315 40.800 0.013 0.000 1.019 343 D HN 0.070 nan 8.370 nan 0.000 0.516 344 P HA -0.015 nan 4.420 nan 0.000 0.239 344 P C -0.032 177.286 177.300 0.030 0.000 1.184 344 P CA 0.458 63.577 63.100 0.032 0.000 0.760 344 P CB 0.538 32.258 31.700 0.033 0.000 0.884 345 D N -0.751 119.663 120.400 0.023 0.000 2.369 345 D HA 0.098 4.738 4.640 0.000 0.000 0.211 345 D C 1.307 177.619 176.300 0.019 0.000 1.077 345 D CA -0.055 53.958 54.000 0.022 0.000 0.842 345 D CB -0.339 40.472 40.800 0.019 0.000 0.947 345 D HN 0.259 nan 8.370 nan 0.000 0.509 346 M N -0.208 119.401 119.600 0.016 0.000 2.203 346 M HA 0.047 4.527 4.480 0.000 0.000 0.285 346 M C -0.375 175.932 176.300 0.012 0.000 1.093 346 M CA 0.767 56.074 55.300 0.012 0.000 1.126 346 M CB 0.663 33.268 32.600 0.007 0.000 1.374 346 M HN -0.249 nan 8.290 nan 0.000 0.426 347 I N 0.666 121.246 120.570 0.018 0.000 2.582 347 I HA 0.501 4.671 4.170 0.000 0.000 0.292 347 I C -0.616 175.524 176.117 0.039 0.000 1.066 347 I CA -0.769 60.552 61.300 0.034 0.000 1.053 347 I CB 2.174 40.210 38.000 0.059 0.000 1.241 347 I HN 0.778 nan 8.210 nan 0.000 0.421 348 R N 4.752 125.267 120.500 0.025 0.000 2.561 348 R HA 0.617 4.957 4.340 0.000 0.000 0.297 348 R C -1.692 174.629 176.300 0.035 0.000 0.969 348 R CA -0.786 55.323 56.100 0.015 0.000 0.879 348 R CB 2.847 33.113 30.300 -0.057 0.000 1.178 348 R HN 0.490 nan 8.270 nan 0.000 0.445 349 Y N 1.596 121.879 120.300 -0.028 0.000 2.805 349 Y HA 0.536 5.086 4.550 0.000 0.000 0.323 349 Y C -0.966 174.928 175.900 -0.010 0.000 1.279 349 Y CA -1.016 57.071 58.100 -0.022 0.000 1.103 349 Y CB 1.811 40.262 38.460 -0.014 0.000 1.324 349 Y HN 0.295 nan 8.280 nan 0.000 0.498 350 I N 2.763 123.434 120.570 0.168 0.000 2.500 350 I HA 0.170 4.340 4.170 0.000 0.000 0.286 350 I C -0.333 175.935 176.117 0.253 0.000 1.063 350 I CA -0.828 60.556 61.300 0.140 0.000 1.062 350 I CB 1.086 39.090 38.000 0.007 0.000 1.223 350 I HN 0.766 nan 8.210 nan 0.000 0.435 351 D N 6.442 126.966 120.400 0.207 0.000 2.144 351 D HA -0.213 4.427 4.640 0.000 0.000 0.247 351 D C 0.433 176.712 176.300 -0.034 0.000 1.166 351 D CA 1.616 55.705 54.000 0.148 0.000 1.014 351 D CB 0.224 41.192 40.800 0.279 0.000 1.532 351 D HN 0.590 nan 8.370 nan 0.000 0.551 352 E N -2.016 117.995 120.200 -0.315 0.000 2.945 352 E HA 0.285 4.635 4.350 0.000 0.000 0.196 352 E C -0.668 175.332 176.600 -0.999 0.000 0.965 352 E CA -0.330 55.590 56.400 -0.800 0.000 1.270 352 E CB 0.700 29.650 29.700 -1.250 0.000 1.045 352 E HN 0.355 nan 8.360 nan 0.000 0.474 353 F N -2.861 117.105 119.950 0.028 0.000 1.745 353 F HA 0.222 4.749 4.527 0.000 0.000 0.246 353 F C 1.135 176.944 175.800 0.015 0.000 1.254 353 F CA -0.395 57.615 58.000 0.017 0.000 1.282 353 F CB -0.682 38.325 39.000 0.012 0.000 2.009 353 F HN -0.048 nan 8.300 nan 0.000 0.139 354 G N 1.199 110.215 108.800 0.358 0.000 2.562 354 G HA2 0.483 4.443 3.960 0.000 0.000 0.275 354 G HA3 0.483 4.443 3.960 0.000 0.000 0.275 354 G C -1.046 173.933 174.900 0.132 0.000 1.196 354 G CA -0.310 44.893 45.100 0.171 0.000 0.908 354 G HN 0.399 nan 8.290 nan 0.000 0.524 355 Q N -0.641 119.206 119.800 0.079 0.000 2.274 355 Q HA 0.432 4.772 4.340 0.000 0.000 0.256 355 Q C -0.452 175.586 176.000 0.063 0.000 0.927 355 Q CA -0.201 55.638 55.803 0.059 0.000 0.939 355 Q CB 1.013 29.767 28.738 0.026 0.000 1.201 355 Q HN 0.442 nan 8.270 nan 0.000 0.426 356 T N 2.713 117.316 114.554 0.083 0.000 2.807 356 T HA 0.465 4.815 4.350 0.000 0.000 0.279 356 T C -0.869 173.870 174.700 0.065 0.000 0.993 356 T CA -0.450 61.697 62.100 0.078 0.000 0.970 356 T CB 0.922 69.849 68.868 0.098 0.000 0.950 356 T HN 0.591 nan 8.240 nan 0.000 0.441 357 T N 3.783 118.361 114.554 0.040 0.000 2.829 357 T HA 0.674 5.024 4.350 0.000 0.000 0.282 357 T C -0.003 174.713 174.700 0.028 0.000 0.990 357 T CA -0.649 61.468 62.100 0.028 0.000 1.028 357 T CB 1.611 70.488 68.868 0.015 0.000 0.951 357 T HN 0.710 nan 8.240 nan 0.000 0.460 358 T N 0.657 115.227 114.554 0.027 0.000 2.626 358 T HA 0.501 4.851 4.350 0.000 0.000 0.299 358 T C 0.082 174.792 174.700 0.016 0.000 1.181 358 T CA -0.671 61.441 62.100 0.020 0.000 1.053 358 T CB 1.764 70.645 68.868 0.020 0.000 1.566 358 T HN 0.481 nan 8.240 nan 0.000 0.486 359 R N -0.405 120.101 120.500 0.011 0.000 2.470 359 R HA 0.322 4.662 4.340 0.000 0.000 0.210 359 R C 0.880 177.185 176.300 0.008 0.000 0.873 359 R CA -0.209 55.896 56.100 0.009 0.000 1.015 359 R CB 0.183 30.488 30.300 0.007 0.000 1.348 359 R HN 0.670 nan 8.270 nan 0.000 0.650 360 M N 3.620 123.222 119.600 0.004 0.000 2.751 360 M HA -0.091 4.389 4.480 0.000 0.000 0.374 360 M C -0.016 176.288 176.300 0.007 0.000 1.801 360 M CA 0.841 56.143 55.300 0.002 0.000 1.188 360 M CB 0.041 32.639 32.600 -0.004 0.000 2.134 360 M HN 0.172 nan 8.290 nan 0.000 0.470 361 Q N 0.000 119.805 119.800 0.008 0.000 2.315 361 Q HA 0.000 4.340 4.340 0.000 0.000 0.214 361 Q CA 0.000 55.810 55.803 0.012 0.000 1.022 361 Q CB 0.000 28.744 28.738 0.010 0.000 1.108 361 Q HN 0.000 nan 8.270 nan 0.000 0.481