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 3gij_1_A DATA FIRST_RESID 1 DATA SEQUENCE GIVLFVDFDY FYAQVEEVLN PSLKGKPVVV CVFSGRFEDS GAVATANYEA DATA SEQUENCE RKFGVKAGIP IVEAKKILPN AVYLPMRKEV YQQVSSRIMN LLREYSEKIE DATA SEQUENCE IASIDEAYLD ISDKVRDYRE AYNLGLEIKN KILEKEKITV TVGISKNKVF DATA SEQUENCE AKIAADMAKP NGIKVIDDEE VKRLIRELDI ADVPGIGNIT AEKLKKLGIN DATA SEQUENCE KLVDTLSIEF DKLKGMIGEA KAKYLISLAR DEYNEPIRTR VRKSIGRIVT DATA SEQUENCE MKRNSRNLEE IKPYLFRAIE ESYYKLDKRI PKAIHVVAVT EDLDIVSRGR DATA SEQUENCE TFPHGISKET AYSESVKLLQ KILEEDERKI RRIGVRFSKF I VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.818 3.960 -0.236 0.000 0.244 1 G C 0.000 174.897 174.900 -0.005 0.000 0.946 1 G CA 0.000 45.095 45.100 -0.008 0.000 0.502 2 I N 2.071 122.640 120.570 -0.001 0.000 2.466 2 I HA 0.443 4.471 4.170 -0.236 0.000 0.289 2 I C -0.384 175.803 176.117 0.117 0.000 1.026 2 I CA -1.245 60.072 61.300 0.028 0.000 1.078 2 I CB 2.455 40.400 38.000 -0.093 0.000 1.249 2 I HN 0.180 nan 8.210 nan 0.000 0.429 3 V N 7.031 127.063 119.914 0.198 0.000 2.384 3 V HA 0.379 4.358 4.120 -0.236 0.000 0.287 3 V C -0.233 176.019 176.094 0.263 0.000 1.020 3 V CA -0.587 61.854 62.300 0.235 0.000 0.850 3 V CB 2.012 33.998 31.823 0.273 0.000 0.987 3 V HN 0.502 nan 8.190 nan 0.000 0.436 4 L N 5.928 127.287 121.223 0.227 0.000 2.265 4 L HA 0.607 4.805 4.340 -0.236 0.000 0.289 4 L C -1.014 175.980 176.870 0.207 0.000 1.033 4 L CA -0.422 54.530 54.840 0.187 0.000 0.814 4 L CB 0.889 43.005 42.059 0.094 0.000 1.203 4 L HN 0.635 nan 8.230 nan 0.000 0.423 5 F N 5.947 125.908 119.950 0.019 0.000 2.420 5 F HA 0.628 5.007 4.527 -0.247 0.000 0.342 5 F C -0.960 174.749 175.800 -0.152 0.000 1.113 5 F CA -0.563 57.350 58.000 -0.146 0.000 1.059 5 F CB 1.481 40.391 39.000 -0.151 0.000 1.128 5 F HN 0.102 nan 8.300 nan 0.000 0.475 6 V N 5.457 124.848 119.914 -0.872 0.000 2.495 6 V HA 0.368 4.347 4.120 -0.236 0.000 0.298 6 V C -1.136 174.298 176.094 -1.100 0.000 1.031 6 V CA -0.720 61.172 62.300 -0.679 0.000 0.871 6 V CB 1.656 33.312 31.823 -0.279 0.000 0.988 6 V HN 0.680 nan 8.190 nan 0.000 0.432 7 D N 3.535 123.487 120.400 -0.747 0.000 2.620 7 D HA 0.404 4.902 4.640 -0.236 0.000 0.252 7 D C -0.834 175.342 176.300 -0.207 0.000 1.207 7 D CA -0.411 53.203 54.000 -0.643 0.000 0.884 7 D CB 1.327 41.899 40.800 -0.380 0.000 1.262 7 D HN 0.153 nan 8.370 nan 0.000 0.552 8 F N 1.617 121.378 119.950 -0.316 0.000 2.529 8 F HA 0.171 4.551 4.527 -0.244 0.000 0.365 8 F C 1.344 177.100 175.800 -0.073 0.000 1.102 8 F CA -0.573 57.288 58.000 -0.231 0.000 1.271 8 F CB 0.120 38.860 39.000 -0.434 0.000 1.120 8 F HN 0.130 nan 8.300 nan 0.000 0.579 9 D N 2.127 122.612 120.400 0.142 0.000 2.382 9 D HA 0.019 4.517 4.640 -0.236 0.000 0.245 9 D C 0.303 176.640 176.300 0.060 0.000 1.120 9 D CA 0.023 54.116 54.000 0.155 0.000 0.890 9 D CB 0.135 41.009 40.800 0.124 0.000 1.201 9 D HN 0.603 nan 8.370 nan 0.000 0.433 10 Y N 0.061 120.539 120.300 0.297 0.000 2.955 10 Y HA -0.348 4.042 4.550 -0.266 0.000 0.222 10 Y C 0.846 176.847 175.900 0.168 0.000 1.048 10 Y CA -0.465 57.759 58.100 0.207 0.000 0.865 10 Y CB -2.078 36.524 38.460 0.237 0.000 1.080 10 Y HN 0.282 nan 8.280 nan 0.000 0.484 11 F N 1.699 121.622 119.950 -0.045 0.000 2.027 11 F HA -0.315 4.059 4.527 -0.254 0.000 0.297 11 F C 2.140 177.926 175.800 -0.025 0.000 1.129 11 F CA 1.961 59.946 58.000 -0.025 0.000 1.195 11 F CB -0.833 38.246 39.000 0.132 0.000 0.960 11 F HN 0.372 nan 8.300 nan 0.000 0.485 12 Y N 0.337 120.294 120.300 -0.570 0.000 2.128 12 Y HA -0.161 4.269 4.550 -0.201 0.000 0.284 12 Y C 2.700 178.174 175.900 -0.710 0.000 1.154 12 Y CA 0.945 58.371 58.100 -1.124 0.000 1.149 12 Y CB -1.804 36.113 38.460 -0.905 0.000 0.976 12 Y HN 0.189 nan 8.280 nan 0.000 0.505 13 A N -0.503 122.257 122.820 -0.100 0.000 1.969 13 A HA -0.205 3.973 4.320 -0.236 0.000 0.218 13 A C 2.287 179.918 177.584 0.078 0.000 1.169 13 A CA 1.493 53.562 52.037 0.054 0.000 0.635 13 A CB -0.703 18.422 19.000 0.207 0.000 0.810 13 A HN 0.529 nan 8.150 nan 0.000 0.445 14 Q N -0.199 119.536 119.800 -0.108 0.000 2.079 14 Q HA -0.108 4.090 4.340 -0.236 0.000 0.200 14 Q C 1.942 177.840 176.000 -0.170 0.000 0.974 14 Q CA 1.727 57.365 55.803 -0.276 0.000 0.840 14 Q CB -0.159 28.086 28.738 -0.821 0.000 0.898 14 Q HN 0.429 nan 8.270 nan 0.000 0.430 15 V N 1.513 121.262 119.914 -0.274 0.000 2.295 15 V HA -0.248 3.730 4.120 -0.236 0.000 0.246 15 V C 2.218 178.285 176.094 -0.044 0.000 1.049 15 V CA 1.894 64.080 62.300 -0.190 0.000 1.024 15 V CB -0.599 31.047 31.823 -0.296 0.000 0.648 15 V HN 0.364 nan 8.190 nan 0.000 0.447 16 E N 0.196 120.386 120.200 -0.017 0.000 2.118 16 E HA -0.244 3.964 4.350 -0.236 0.000 0.195 16 E C 2.198 178.824 176.600 0.043 0.000 0.992 16 E CA 1.414 57.846 56.400 0.053 0.000 0.804 16 E CB -0.253 29.488 29.700 0.069 0.000 0.741 16 E HN 0.707 nan 8.360 nan 0.000 0.458 17 E N 0.127 120.354 120.200 0.046 0.000 2.152 17 E HA -0.079 4.129 4.350 -0.236 0.000 0.192 17 E C 2.144 178.768 176.600 0.039 0.000 0.983 17 E CA 0.568 57.007 56.400 0.064 0.000 0.818 17 E CB 0.207 29.982 29.700 0.124 0.000 0.758 17 E HN 0.028 nan 8.360 nan 0.000 0.467 18 V N 0.957 120.880 119.914 0.015 0.000 2.407 18 V HA -0.187 3.791 4.120 -0.236 0.000 0.245 18 V C 2.042 178.142 176.094 0.010 0.000 1.041 18 V CA 0.966 63.269 62.300 0.006 0.000 1.040 18 V CB -0.159 31.655 31.823 -0.015 0.000 0.671 18 V HN 0.207 nan 8.190 nan 0.000 0.455 19 L N 0.287 121.518 121.223 0.013 0.000 2.083 19 L HA 0.007 4.205 4.340 -0.236 0.000 0.209 19 L C 1.194 178.076 176.870 0.018 0.000 1.083 19 L CA 1.588 56.437 54.840 0.015 0.000 0.752 19 L CB -0.801 41.270 42.059 0.020 0.000 0.899 19 L HN 0.414 nan 8.230 nan 0.000 0.433 20 N N -1.108 117.608 118.700 0.025 0.000 2.762 20 N HA 0.221 4.820 4.740 -0.236 0.000 0.252 20 N C -2.247 173.281 175.510 0.030 0.000 1.269 20 N CA -1.806 51.259 53.050 0.026 0.000 0.799 20 N CB 1.209 39.715 38.487 0.031 0.000 1.173 20 N HN -0.141 nan 8.380 nan 0.000 0.516 21 P HA -0.059 nan 4.420 nan 0.000 0.231 21 P C 0.975 178.292 177.300 0.029 0.000 1.158 21 P CA 0.827 63.944 63.100 0.029 0.000 0.763 21 P CB 0.172 31.886 31.700 0.022 0.000 0.805 22 S N -1.759 113.956 115.700 0.026 0.000 2.515 22 S HA -0.045 4.284 4.470 -0.236 0.000 0.231 22 S C 1.621 176.237 174.600 0.026 0.000 0.987 22 S CA 0.629 58.843 58.200 0.023 0.000 0.936 22 S CB -0.966 62.246 63.200 0.020 0.000 0.766 22 S HN -0.028 nan 8.310 nan 0.000 0.528 23 L N 1.152 122.394 121.223 0.032 0.000 2.162 23 L HA 0.375 4.574 4.340 -0.236 0.000 0.205 23 L C 1.129 178.024 176.870 0.041 0.000 1.086 23 L CA 0.835 55.696 54.840 0.034 0.000 0.778 23 L CB -1.044 41.041 42.059 0.042 0.000 0.928 23 L HN 0.299 nan 8.230 nan 0.000 0.446 24 K N -0.184 120.247 120.400 0.053 0.000 2.524 24 K HA 0.247 4.425 4.320 -0.236 0.000 0.279 24 K C 1.173 177.797 176.600 0.040 0.000 0.993 24 K CA 1.175 57.500 56.287 0.063 0.000 1.030 24 K CB 0.021 32.560 32.500 0.065 0.000 0.891 24 K HN 0.326 nan 8.250 nan 0.000 0.488 25 G N 2.973 111.792 108.800 0.032 0.000 2.258 25 G HA2 -0.296 3.522 3.960 -0.236 0.000 0.233 25 G HA3 -0.296 3.522 3.960 -0.236 0.000 0.233 25 G C -0.322 174.591 174.900 0.021 0.000 1.006 25 G CA 0.572 45.685 45.100 0.022 0.000 0.620 25 G HN 0.787 nan 8.290 nan 0.000 0.511 26 K N 0.430 120.840 120.400 0.017 0.000 2.295 26 K HA 0.751 4.929 4.320 -0.236 0.000 0.239 26 K C -3.225 173.370 176.600 -0.009 0.000 0.991 26 K CA -2.325 53.967 56.287 0.009 0.000 0.845 26 K CB 2.556 35.057 32.500 0.002 0.000 1.197 26 K HN -0.005 nan 8.250 nan 0.000 0.441 27 P HA 0.038 nan 4.420 nan 0.000 0.267 27 P C -1.107 176.121 177.300 -0.119 0.000 1.209 27 P CA -0.359 62.703 63.100 -0.063 0.000 0.763 27 P CB 0.791 32.438 31.700 -0.088 0.000 0.816 28 V N 5.245 125.093 119.914 -0.110 0.000 2.487 28 V HA 0.314 4.292 4.120 -0.236 0.000 0.298 28 V C -0.068 175.931 176.094 -0.158 0.000 1.028 28 V CA -0.629 61.601 62.300 -0.117 0.000 0.860 28 V CB 2.274 34.090 31.823 -0.011 0.000 0.991 28 V HN 0.188 nan 8.190 nan 0.000 0.427 29 V N 5.545 125.296 119.914 -0.272 0.000 2.409 29 V HA 0.436 4.414 4.120 -0.236 0.000 0.291 29 V C -0.136 175.918 176.094 -0.067 0.000 1.020 29 V CA -0.692 61.480 62.300 -0.214 0.000 0.848 29 V CB 1.920 33.502 31.823 -0.400 0.000 0.990 29 V HN 0.586 nan 8.190 nan 0.000 0.430 30 V N 4.378 124.291 119.914 -0.003 0.000 2.383 30 V HA 0.339 4.317 4.120 -0.236 0.000 0.275 30 V C 0.043 176.151 176.094 0.024 0.000 1.036 30 V CA -0.165 62.173 62.300 0.063 0.000 0.889 30 V CB 1.107 32.992 31.823 0.104 0.000 0.985 30 V HN 1.021 nan 8.190 nan 0.000 0.459 31 C N 4.644 123.912 119.300 -0.053 0.000 2.493 31 C HA 0.641 4.959 4.460 -0.236 0.000 0.326 31 C C 0.185 174.971 174.990 -0.341 0.000 1.200 31 C CA -0.913 57.916 59.018 -0.314 0.000 1.739 31 C CB 1.556 28.809 27.740 -0.811 0.000 2.300 31 C HN 0.596 nan 8.230 nan 0.000 0.500 32 V N 2.954 122.698 119.914 -0.284 0.000 2.288 32 V HA 0.267 4.245 4.120 -0.236 0.000 0.266 32 V C -0.498 175.462 176.094 -0.224 0.000 1.048 32 V CA -0.118 62.096 62.300 -0.143 0.000 0.842 32 V CB -0.574 31.238 31.823 -0.019 0.000 1.064 32 V HN 0.678 nan 8.190 nan 0.000 0.472 33 F N 3.020 122.977 119.950 0.012 0.000 2.471 33 F HA 0.179 4.572 4.527 -0.224 0.000 0.365 33 F C 1.831 177.598 175.800 -0.055 0.000 1.095 33 F CA 0.090 58.065 58.000 -0.042 0.000 1.174 33 F CB 1.155 40.133 39.000 -0.037 0.000 1.105 33 F HN 0.596 nan 8.300 nan 0.000 0.535 34 S N 1.423 117.146 115.700 0.038 0.000 2.436 34 S HA 0.180 4.508 4.470 -0.236 0.000 0.228 34 S C 1.860 176.460 174.600 -0.000 0.000 1.014 34 S CA 0.471 58.668 58.200 -0.004 0.000 0.950 34 S CB -0.192 62.971 63.200 -0.062 0.000 0.784 34 S HN 1.179 nan 8.310 nan 0.000 0.504 35 G N 1.994 110.776 108.800 -0.031 0.000 2.234 35 G HA2 -0.300 3.518 3.960 -0.236 0.000 0.235 35 G HA3 -0.300 3.518 3.960 -0.236 0.000 0.235 35 G C 1.051 175.925 174.900 -0.043 0.000 0.997 35 G CA 0.177 45.266 45.100 -0.019 0.000 0.623 35 G HN 0.500 nan 8.290 nan 0.000 0.514 36 R N -0.173 120.270 120.500 -0.095 0.000 2.091 36 R HA 0.178 4.376 4.340 -0.236 0.000 0.238 36 R C 1.306 177.699 176.300 0.157 0.000 1.136 36 R CA 1.828 57.943 56.100 0.026 0.000 0.959 36 R CB -0.358 30.006 30.300 0.107 0.000 0.856 36 R HN 0.896 nan 8.270 nan 0.000 0.437 37 F N -2.277 117.695 119.950 0.037 0.000 2.831 37 F HA 0.341 4.726 4.527 -0.237 0.000 0.318 37 F C -0.776 175.043 175.800 0.031 0.000 1.174 37 F CA -1.667 56.348 58.000 0.026 0.000 0.918 37 F CB 0.790 39.800 39.000 0.018 0.000 1.364 37 F HN -0.307 nan 8.300 nan 0.000 0.475 38 E N 1.412 121.768 120.200 0.261 0.000 2.694 38 E HA -0.029 4.179 4.350 -0.236 0.000 0.250 38 E C -0.569 176.101 176.600 0.117 0.000 0.963 38 E CA 1.207 57.689 56.400 0.137 0.000 0.949 38 E CB -0.194 29.592 29.700 0.143 0.000 0.911 38 E HN 0.673 nan 8.360 nan 0.000 0.500 39 D N 1.833 122.248 120.400 0.026 0.000 3.012 39 D HA -0.200 4.298 4.640 -0.236 0.000 0.222 39 D C -0.082 176.170 176.300 -0.079 0.000 1.167 39 D CA 1.310 55.376 54.000 0.110 0.000 0.854 39 D CB -1.731 39.126 40.800 0.095 0.000 1.107 39 D HN 0.461 nan 8.370 nan 0.000 0.421 40 S N -0.524 114.855 115.700 -0.536 0.000 2.562 40 S HA 0.511 4.839 4.470 -0.236 0.000 0.281 40 S C 0.851 175.271 174.600 -0.299 0.000 1.333 40 S CA 0.843 58.471 58.200 -0.952 0.000 1.052 40 S CB 2.038 64.269 63.200 -1.615 0.000 0.884 40 S HN 1.164 nan 8.310 nan 0.000 0.506 41 G N 1.171 109.849 108.800 -0.204 0.000 2.334 41 G HA2 0.523 4.341 3.960 -0.236 0.000 0.315 41 G HA3 0.523 4.341 3.960 -0.236 0.000 0.315 41 G C -0.765 174.074 174.900 -0.101 0.000 1.284 41 G CA -0.296 44.728 45.100 -0.127 0.000 0.985 41 G HN 1.794 nan 8.290 nan 0.000 0.504 42 A N -1.333 121.422 122.820 -0.109 0.000 2.469 42 A HA 0.882 5.060 4.320 -0.236 0.000 0.299 42 A C -0.161 177.364 177.584 -0.097 0.000 1.098 42 A CA -0.214 51.779 52.037 -0.073 0.000 0.737 42 A CB 1.791 20.770 19.000 -0.035 0.000 1.312 42 A HN 1.887 nan 8.150 nan 0.000 0.414 43 V N 1.699 121.581 119.914 -0.054 0.000 2.508 43 V HA 0.350 4.329 4.120 -0.236 0.000 0.281 43 V C 1.416 177.489 176.094 -0.034 0.000 1.041 43 V CA 0.732 63.007 62.300 -0.041 0.000 1.016 43 V CB 0.610 32.427 31.823 -0.010 0.000 0.984 43 V HN 1.166 nan 8.190 nan 0.000 0.478 44 A N 4.124 126.935 122.820 -0.015 0.000 1.878 44 A HA 0.229 4.407 4.320 -0.236 0.000 0.213 44 A C 1.125 178.656 177.584 -0.089 0.000 1.192 44 A CA 1.401 53.436 52.037 -0.003 0.000 0.619 44 A CB 0.174 19.265 19.000 0.152 0.000 0.837 44 A HN 0.742 nan 8.150 nan 0.000 0.446 45 T N -2.743 111.774 114.554 -0.062 0.000 2.840 45 T HA 0.570 4.778 4.350 -0.236 0.000 0.317 45 T C -1.680 172.993 174.700 -0.045 0.000 1.401 45 T CA 0.136 62.185 62.100 -0.086 0.000 1.028 45 T CB 1.493 70.279 68.868 -0.136 0.000 1.317 45 T HN 1.048 nan 8.240 nan 0.000 0.495 46 A N 2.587 125.371 122.820 -0.060 0.000 2.454 46 A HA 0.817 4.996 4.320 -0.236 0.000 0.302 46 A C -0.163 177.382 177.584 -0.065 0.000 1.079 46 A CA -0.898 51.099 52.037 -0.067 0.000 0.731 46 A CB 1.203 20.147 19.000 -0.093 0.000 1.299 46 A HN 0.954 nan 8.150 nan 0.000 0.413 47 N N -0.312 118.351 118.700 -0.062 0.000 2.294 47 N HA 0.117 4.715 4.740 -0.236 0.000 0.248 47 N C 0.145 175.491 175.510 -0.273 0.000 1.300 47 N CA 0.061 52.982 53.050 -0.216 0.000 0.925 47 N CB -0.190 38.141 38.487 -0.260 0.000 1.188 47 N HN 0.537 nan 8.380 nan 0.000 0.512 48 Y N -1.154 118.852 120.300 -0.489 0.000 2.497 48 Y HA -0.033 4.516 4.550 -0.001 0.000 0.292 48 Y C 1.866 177.672 175.900 -0.156 0.000 1.137 48 Y CA 0.904 58.845 58.100 -0.266 0.000 1.285 48 Y CB -0.235 38.065 38.460 -0.266 0.000 0.991 48 Y HN 0.582 nan 8.280 nan 0.000 0.556 49 E N 0.022 120.210 120.200 -0.021 0.000 2.028 49 E HA -0.165 4.043 4.350 -0.236 0.000 0.191 49 E C 2.446 179.131 176.600 0.142 0.000 0.988 49 E CA 1.320 57.752 56.400 0.053 0.000 0.799 49 E CB -0.527 29.199 29.700 0.043 0.000 0.755 49 E HN 0.357 nan 8.360 nan 0.000 0.447 50 A N 0.879 123.731 122.820 0.053 0.000 1.908 50 A HA -0.225 3.953 4.320 -0.236 0.000 0.218 50 A C 2.064 179.700 177.584 0.086 0.000 1.181 50 A CA 1.737 53.820 52.037 0.076 0.000 0.627 50 A CB -0.455 18.512 19.000 -0.055 0.000 0.818 50 A HN 0.085 nan 8.150 nan 0.000 0.445 51 R N -0.332 120.133 120.500 -0.058 0.000 2.120 51 R HA -0.071 4.127 4.340 -0.236 0.000 0.234 51 R C 1.938 178.184 176.300 -0.091 0.000 1.123 51 R CA 1.326 57.355 56.100 -0.119 0.000 0.975 51 R CB -0.222 29.890 30.300 -0.312 0.000 0.866 51 R HN 0.489 nan 8.270 nan 0.000 0.446 52 K N -0.346 119.985 120.400 -0.114 0.000 2.360 52 K HA -0.140 4.039 4.320 -0.236 0.000 0.201 52 K C 0.592 176.910 176.600 -0.469 0.000 1.046 52 K CA 1.091 57.197 56.287 -0.301 0.000 0.940 52 K CB 0.066 32.317 32.500 -0.414 0.000 0.748 52 K HN 0.186 nan 8.250 nan 0.000 0.465 53 F N -0.920 119.009 119.950 -0.034 0.000 2.654 53 F HA 0.240 4.618 4.527 -0.248 0.000 0.303 53 F C 1.213 177.002 175.800 -0.018 0.000 1.099 53 F CA 0.016 58.005 58.000 -0.018 0.000 1.270 53 F CB 1.271 40.266 39.000 -0.009 0.000 1.024 53 F HN 0.067 nan 8.300 nan 0.000 0.548 54 G N 0.331 109.183 108.800 0.087 0.000 2.157 54 G HA2 -0.252 3.566 3.960 -0.236 0.000 0.239 54 G HA3 -0.252 3.566 3.960 -0.236 0.000 0.239 54 G C -0.013 174.912 174.900 0.041 0.000 0.982 54 G CA -0.028 45.097 45.100 0.042 0.000 0.650 54 G HN 0.097 nan 8.290 nan 0.000 0.527 55 V N 2.605 122.555 119.914 0.061 0.000 2.381 55 V HA 0.468 4.446 4.120 -0.236 0.000 0.257 55 V C 0.730 176.810 176.094 -0.023 0.000 1.057 55 V CA 0.925 63.246 62.300 0.035 0.000 1.013 55 V CB 0.344 32.193 31.823 0.043 0.000 1.069 55 V HN 0.668 nan 8.190 nan 0.000 0.484 56 K N 3.687 124.069 120.400 -0.030 0.000 2.433 56 K HA 0.895 5.073 4.320 -0.236 0.000 0.252 56 K C -0.289 176.279 176.600 -0.052 0.000 1.015 56 K CA -0.987 55.261 56.287 -0.066 0.000 0.860 56 K CB 1.862 34.316 32.500 -0.076 0.000 1.359 56 K HN 0.424 nan 8.250 nan 0.000 0.452 57 A N 0.327 123.105 122.820 -0.069 0.000 2.573 57 A HA 0.349 4.527 4.320 -0.236 0.000 0.250 57 A C 1.220 178.780 177.584 -0.041 0.000 1.049 57 A CA 1.283 53.283 52.037 -0.061 0.000 0.767 57 A CB -1.469 17.484 19.000 -0.079 0.000 0.965 57 A HN 1.271 nan 8.150 nan 0.000 0.514 58 G N 1.732 110.514 108.800 -0.030 0.000 2.339 58 G HA2 -0.208 3.610 3.960 -0.236 0.000 0.209 58 G HA3 -0.208 3.610 3.960 -0.236 0.000 0.209 58 G C 0.525 175.419 174.900 -0.010 0.000 1.015 58 G CA 0.048 45.137 45.100 -0.019 0.000 0.635 58 G HN 2.017 nan 8.290 nan 0.000 0.499 59 I N 1.201 121.767 120.570 -0.006 0.000 2.754 59 I HA 0.555 4.583 4.170 -0.236 0.000 0.285 59 I C -2.176 173.947 176.117 0.009 0.000 1.166 59 I CA -1.657 59.648 61.300 0.008 0.000 1.417 59 I CB 0.662 38.673 38.000 0.018 0.000 1.382 59 I HN -0.020 nan 8.210 nan 0.000 0.588 60 P HA 0.122 nan 4.420 nan 0.000 0.265 60 P C 0.726 178.038 177.300 0.019 0.000 1.193 60 P CA 0.160 63.273 63.100 0.022 0.000 0.765 60 P CB 0.590 32.320 31.700 0.050 0.000 0.823 61 I N 2.904 123.466 120.570 -0.014 0.000 2.185 61 I HA -0.285 3.743 4.170 -0.236 0.000 0.246 61 I C 2.144 178.249 176.117 -0.021 0.000 1.088 61 I CA 1.779 63.062 61.300 -0.027 0.000 1.347 61 I CB -0.638 37.300 38.000 -0.104 0.000 1.041 61 I HN 0.261 nan 8.210 nan 0.000 0.415 62 V N -1.819 118.110 119.914 0.024 0.000 2.515 62 V HA -0.191 3.787 4.120 -0.236 0.000 0.250 62 V C 2.072 178.183 176.094 0.027 0.000 1.058 62 V CA 1.513 63.834 62.300 0.035 0.000 1.064 62 V CB -0.814 31.077 31.823 0.115 0.000 0.675 62 V HN 0.425 nan 8.190 nan 0.000 0.461 63 E N 1.314 121.539 120.200 0.041 0.000 2.047 63 E HA -0.115 4.093 4.350 -0.236 0.000 0.191 63 E C 2.462 179.096 176.600 0.057 0.000 0.987 63 E CA 1.388 57.814 56.400 0.043 0.000 0.799 63 E CB -0.392 29.333 29.700 0.042 0.000 0.752 63 E HN 0.705 nan 8.360 nan 0.000 0.449 64 A N 1.813 124.681 122.820 0.080 0.000 1.883 64 A HA -0.227 3.951 4.320 -0.236 0.000 0.217 64 A C 1.974 179.668 177.584 0.183 0.000 1.186 64 A CA 1.584 53.715 52.037 0.157 0.000 0.624 64 A CB -0.340 18.817 19.000 0.260 0.000 0.822 64 A HN 0.051 nan 8.150 nan 0.000 0.444 65 K N -0.675 119.744 120.400 0.033 0.000 2.365 65 K HA -0.052 4.126 4.320 -0.236 0.000 0.199 65 K C 2.080 178.676 176.600 -0.008 0.000 1.045 65 K CA 1.004 57.240 56.287 -0.085 0.000 0.962 65 K CB -0.008 32.299 32.500 -0.321 0.000 0.759 65 K HN 0.464 nan 8.250 nan 0.000 0.469 66 K N 1.584 121.992 120.400 0.014 0.000 2.021 66 K HA -0.064 4.114 4.320 -0.236 0.000 0.205 66 K C 2.055 178.672 176.600 0.027 0.000 1.047 66 K CA 1.122 57.420 56.287 0.017 0.000 0.943 66 K CB 0.047 32.561 32.500 0.022 0.000 0.725 66 K HN 0.191 nan 8.250 nan 0.000 0.439 67 I N -1.559 119.038 120.570 0.046 0.000 3.059 67 I HA 0.061 4.089 4.170 -0.236 0.000 0.270 67 I C 0.625 176.750 176.117 0.014 0.000 1.238 67 I CA 0.653 61.984 61.300 0.051 0.000 1.478 67 I CB 0.246 38.296 38.000 0.082 0.000 1.097 67 I HN -0.014 nan 8.210 nan 0.000 0.455 68 L N 1.663 122.905 121.223 0.030 0.000 2.472 68 L HA 0.336 4.534 4.340 -0.236 0.000 0.256 68 L C -1.985 174.947 176.870 0.104 0.000 1.560 68 L CA -1.026 53.797 54.840 -0.029 0.000 0.805 68 L CB 1.283 43.317 42.059 -0.042 0.000 1.017 68 L HN -0.112 nan 8.230 nan 0.000 0.519 69 P HA -0.111 nan 4.420 nan 0.000 0.216 69 P C 1.055 178.440 177.300 0.141 0.000 1.153 69 P CA 1.265 64.410 63.100 0.075 0.000 0.858 69 P CB 0.307 32.015 31.700 0.013 0.000 0.789 70 N N -0.775 117.958 118.700 0.055 0.000 2.396 70 N HA 0.018 4.616 4.740 -0.236 0.000 0.180 70 N C 0.853 176.397 175.510 0.058 0.000 1.028 70 N CA 0.382 53.458 53.050 0.043 0.000 0.893 70 N CB -0.810 37.664 38.487 -0.022 0.000 0.967 70 N HN 0.059 nan 8.380 nan 0.000 0.440 71 A N 0.528 123.360 122.820 0.022 0.000 2.567 71 A HA 0.060 4.239 4.320 -0.236 0.000 0.236 71 A C 0.318 177.822 177.584 -0.133 0.000 1.088 71 A CA 0.034 51.976 52.037 -0.158 0.000 0.776 71 A CB 0.221 18.962 19.000 -0.432 0.000 1.033 71 A HN 0.006 nan 8.150 nan 0.000 0.513 72 V N 1.706 121.507 119.914 -0.188 0.000 2.408 72 V HA 0.222 4.200 4.120 -0.236 0.000 0.267 72 V C -0.826 175.142 176.094 -0.211 0.000 1.047 72 V CA 0.210 62.463 62.300 -0.079 0.000 0.937 72 V CB -0.264 31.547 31.823 -0.022 0.000 0.999 72 V HN 0.613 nan 8.190 nan 0.000 0.472 73 Y N 5.700 126.052 120.300 0.086 0.000 2.335 73 Y HA 0.627 5.038 4.550 -0.232 0.000 0.339 73 Y C 0.076 176.089 175.900 0.187 0.000 0.987 73 Y CA -0.488 57.688 58.100 0.126 0.000 1.140 73 Y CB 1.253 39.813 38.460 0.167 0.000 1.173 73 Y HN 0.428 nan 8.280 nan 0.000 0.486 74 L N 6.630 128.012 121.223 0.265 0.000 2.362 74 L HA 0.524 4.722 4.340 -0.236 0.000 0.275 74 L C -2.425 174.636 176.870 0.319 0.000 0.998 74 L CA -2.453 52.542 54.840 0.259 0.000 0.820 74 L CB 2.317 44.475 42.059 0.165 0.000 1.270 74 L HN 0.383 nan 8.230 nan 0.000 0.415 75 P HA -0.030 nan 4.420 nan 0.000 0.268 75 P C -0.501 176.946 177.300 0.245 0.000 1.205 75 P CA -0.295 63.069 63.100 0.440 0.000 0.771 75 P CB 0.773 32.702 31.700 0.382 0.000 0.858 76 M N 4.204 123.927 119.600 0.205 0.000 2.356 76 M HA -0.000 4.338 4.480 -0.236 0.000 0.348 76 M C 0.330 176.659 176.300 0.049 0.000 1.595 76 M CA 0.536 55.979 55.300 0.239 0.000 1.095 76 M CB -0.189 32.558 32.600 0.245 0.000 1.963 76 M HN 0.211 nan 8.290 nan 0.000 0.459 77 R N 4.196 124.560 120.500 -0.225 0.000 3.070 77 R HA 0.084 4.282 4.340 -0.236 0.000 0.252 77 R C 0.723 176.426 176.300 -0.994 0.000 1.370 77 R CA -0.330 55.452 56.100 -0.530 0.000 1.482 77 R CB 0.348 30.325 30.300 -0.539 0.000 1.220 77 R HN 0.633 nan 8.270 nan 0.000 0.622 78 K N 1.727 121.840 120.400 -0.479 0.000 2.152 78 K HA -0.192 3.986 4.320 -0.236 0.000 0.206 78 K C 0.947 177.370 176.600 -0.296 0.000 1.048 78 K CA 1.822 57.905 56.287 -0.339 0.000 0.933 78 K CB 0.389 32.869 32.500 -0.034 0.000 0.721 78 K HN 0.294 nan 8.250 nan 0.000 0.447 79 E N -0.017 120.039 120.200 -0.240 0.000 2.110 79 E HA -0.120 4.088 4.350 -0.236 0.000 0.193 79 E C 1.981 178.473 176.600 -0.179 0.000 0.988 79 E CA 1.252 57.572 56.400 -0.134 0.000 0.804 79 E CB -0.558 29.093 29.700 -0.081 0.000 0.745 79 E HN 0.096 nan 8.360 nan 0.000 0.458 80 V N 0.636 120.331 119.914 -0.365 0.000 2.358 80 V HA -0.256 3.722 4.120 -0.236 0.000 0.246 80 V C 1.797 177.780 176.094 -0.184 0.000 1.047 80 V CA 1.678 63.792 62.300 -0.309 0.000 1.035 80 V CB -0.635 30.933 31.823 -0.424 0.000 0.658 80 V HN 0.233 nan 8.190 nan 0.000 0.452 81 Y N 0.108 120.300 120.300 -0.180 0.000 2.242 81 Y HA -0.161 4.260 4.550 -0.216 0.000 0.291 81 Y C 2.549 178.543 175.900 0.157 0.000 1.137 81 Y CA 1.106 59.084 58.100 -0.203 0.000 1.181 81 Y CB -1.059 37.066 38.460 -0.558 0.000 0.989 81 Y HN 0.272 nan 8.280 nan 0.000 0.527 82 Q N 0.759 120.686 119.800 0.211 0.000 2.119 82 Q HA -0.171 4.027 4.340 -0.236 0.000 0.201 82 Q C 1.954 178.060 176.000 0.176 0.000 0.972 82 Q CA 1.747 57.682 55.803 0.219 0.000 0.847 82 Q CB -0.242 28.572 28.738 0.128 0.000 0.903 82 Q HN 0.572 nan 8.270 nan 0.000 0.433 83 Q N -0.972 118.892 119.800 0.107 0.000 2.050 83 Q HA -0.118 4.080 4.340 -0.236 0.000 0.202 83 Q C 2.114 178.187 176.000 0.121 0.000 0.980 83 Q CA 1.817 57.671 55.803 0.085 0.000 0.840 83 Q CB -0.093 28.666 28.738 0.035 0.000 0.898 83 Q HN 0.258 nan 8.270 nan 0.000 0.424 84 V N 0.394 120.406 119.914 0.164 0.000 2.295 84 V HA -0.284 3.694 4.120 -0.236 0.000 0.246 84 V C 2.351 178.593 176.094 0.246 0.000 1.049 84 V CA 1.936 64.350 62.300 0.191 0.000 1.024 84 V CB -0.752 31.206 31.823 0.225 0.000 0.648 84 V HN 0.382 nan 8.190 nan 0.000 0.447 85 S N -0.324 115.632 115.700 0.427 0.000 2.370 85 S HA -0.227 4.101 4.470 -0.236 0.000 0.226 85 S C 2.210 176.934 174.600 0.207 0.000 1.033 85 S CA 2.198 60.608 58.200 0.349 0.000 1.011 85 S CB -0.333 63.108 63.200 0.402 0.000 0.852 85 S HN 0.607 nan 8.310 nan 0.000 0.457 86 S N 0.939 116.738 115.700 0.165 0.000 2.402 86 S HA 0.053 4.381 4.470 -0.236 0.000 0.229 86 S C 1.972 176.619 174.600 0.079 0.000 1.021 86 S CA 0.685 58.950 58.200 0.109 0.000 0.974 86 S CB -0.246 63.007 63.200 0.088 0.000 0.800 86 S HN 0.494 nan 8.310 nan 0.000 0.484 87 R N 0.531 121.072 120.500 0.069 0.000 2.075 87 R HA 0.072 4.270 4.340 -0.236 0.000 0.232 87 R C 2.146 178.457 176.300 0.018 0.000 1.126 87 R CA 1.131 57.253 56.100 0.036 0.000 0.963 87 R CB -0.425 29.891 30.300 0.027 0.000 0.858 87 R HN 0.413 nan 8.270 nan 0.000 0.435 88 I N 0.505 121.069 120.570 -0.009 0.000 2.252 88 I HA -0.261 3.767 4.170 -0.236 0.000 0.245 88 I C 2.232 178.375 176.117 0.044 0.000 1.102 88 I CA 0.968 62.223 61.300 -0.075 0.000 1.385 88 I CB -0.199 37.566 38.000 -0.391 0.000 1.064 88 I HN 0.117 nan 8.210 nan 0.000 0.414 89 M N 0.312 119.979 119.600 0.113 0.000 2.213 89 M HA -0.163 4.175 4.480 -0.236 0.000 0.263 89 M C 1.879 178.230 176.300 0.085 0.000 1.062 89 M CA 1.511 56.883 55.300 0.121 0.000 1.105 89 M CB -1.512 31.153 32.600 0.108 0.000 1.385 89 M HN 0.279 nan 8.290 nan 0.000 0.417 90 N N 0.553 119.291 118.700 0.064 0.000 2.171 90 N HA -0.005 4.594 4.740 -0.236 0.000 0.184 90 N C 1.929 177.467 175.510 0.047 0.000 1.021 90 N CA 0.902 53.980 53.050 0.047 0.000 0.854 90 N CB -0.296 38.210 38.487 0.031 0.000 0.994 90 N HN 0.355 nan 8.380 nan 0.000 0.426 91 L N 0.883 122.139 121.223 0.055 0.000 2.013 91 L HA -0.172 4.026 4.340 -0.236 0.000 0.212 91 L C 2.147 179.129 176.870 0.186 0.000 1.073 91 L CA 1.111 56.004 54.840 0.087 0.000 0.753 91 L CB -0.542 41.568 42.059 0.086 0.000 0.890 91 L HN 0.169 nan 8.230 nan 0.000 0.432 92 L N -0.908 120.426 121.223 0.184 0.000 2.201 92 L HA -0.179 4.019 4.340 -0.236 0.000 0.212 92 L C 2.667 179.661 176.870 0.207 0.000 1.105 92 L CA 0.947 55.932 54.840 0.242 0.000 0.775 92 L CB -0.499 41.640 42.059 0.134 0.000 0.913 92 L HN 0.231 nan 8.230 nan 0.000 0.440 93 R N -0.225 120.343 120.500 0.115 0.000 2.148 93 R HA -0.101 4.098 4.340 -0.236 0.000 0.227 93 R C 1.610 177.923 176.300 0.022 0.000 1.103 93 R CA 0.536 56.678 56.100 0.069 0.000 0.983 93 R CB -0.041 30.285 30.300 0.043 0.000 0.874 93 R HN 0.209 nan 8.270 nan 0.000 0.451 94 E N -0.481 119.698 120.200 -0.035 0.000 2.485 94 E HA -0.083 4.125 4.350 -0.236 0.000 0.194 94 E C 0.191 176.538 176.600 -0.422 0.000 1.098 94 E CA 0.681 56.956 56.400 -0.208 0.000 0.878 94 E CB 0.297 29.834 29.700 -0.272 0.000 0.939 94 E HN 0.424 nan 8.360 nan 0.000 0.503 95 Y N -1.699 118.607 120.300 0.010 0.000 2.512 95 Y HA 0.214 4.623 4.550 -0.235 0.000 0.268 95 Y C 0.650 176.562 175.900 0.019 0.000 1.102 95 Y CA -0.127 57.980 58.100 0.012 0.000 1.261 95 Y CB 1.130 39.595 38.460 0.009 0.000 1.250 95 Y HN -0.192 nan 8.280 nan 0.000 0.506 96 S N -0.130 115.665 115.700 0.158 0.000 2.590 96 S HA 0.240 4.568 4.470 -0.236 0.000 0.286 96 S C -0.387 174.262 174.600 0.081 0.000 1.147 96 S CA -0.594 57.669 58.200 0.105 0.000 0.963 96 S CB 0.586 63.856 63.200 0.116 0.000 1.124 96 S HN 0.206 nan 8.310 nan 0.000 0.458 97 E N 2.815 123.048 120.200 0.054 0.000 2.268 97 E HA 0.016 4.224 4.350 -0.236 0.000 0.195 97 E C 0.577 177.209 176.600 0.054 0.000 0.995 97 E CA 0.610 57.037 56.400 0.045 0.000 0.836 97 E CB -0.035 29.682 29.700 0.029 0.000 0.763 97 E HN 0.535 nan 8.360 nan 0.000 0.491 98 K N 1.366 121.803 120.400 0.061 0.000 2.121 98 K HA 0.192 4.370 4.320 -0.236 0.000 0.235 98 K C -0.830 175.825 176.600 0.091 0.000 1.200 98 K CA -0.049 56.278 56.287 0.067 0.000 1.115 98 K CB -0.413 32.124 32.500 0.062 0.000 1.474 98 K HN 0.113 nan 8.250 nan 0.000 0.295 99 I N 1.771 122.396 120.570 0.092 0.000 2.569 99 I HA 0.229 4.257 4.170 -0.236 0.000 0.296 99 I C -1.108 175.085 176.117 0.126 0.000 1.028 99 I CA -0.764 60.605 61.300 0.115 0.000 1.082 99 I CB 1.760 39.819 38.000 0.098 0.000 1.264 99 I HN 0.453 nan 8.210 nan 0.000 0.429 100 E N 8.150 128.462 120.200 0.186 0.000 2.141 100 E HA 0.360 4.569 4.350 -0.236 0.000 0.259 100 E C -1.142 175.588 176.600 0.217 0.000 0.883 100 E CA -0.644 55.879 56.400 0.205 0.000 0.744 100 E CB 1.062 30.907 29.700 0.242 0.000 1.150 100 E HN 0.546 nan 8.360 nan 0.000 0.420 101 I N 4.691 125.337 120.570 0.127 0.000 2.406 101 I HA 0.074 4.102 4.170 -0.236 0.000 0.293 101 I C 1.004 177.183 176.117 0.104 0.000 1.101 101 I CA 0.062 61.408 61.300 0.075 0.000 1.334 101 I CB 1.045 39.075 38.000 0.050 0.000 1.421 101 I HN 0.666 nan 8.210 nan 0.000 0.513 102 A N 4.841 127.730 122.820 0.115 0.000 2.095 102 A HA 0.184 4.362 4.320 -0.236 0.000 0.212 102 A C 0.933 178.563 177.584 0.077 0.000 1.162 102 A CA 0.879 53.020 52.037 0.174 0.000 0.753 102 A CB 0.115 19.331 19.000 0.360 0.000 0.840 102 A HN 0.721 nan 8.150 nan 0.000 0.468 103 S N -2.570 113.126 115.700 -0.008 0.000 2.694 103 S HA 0.349 4.677 4.470 -0.236 0.000 0.273 103 S C 0.548 175.108 174.600 -0.067 0.000 1.180 103 S CA 0.141 58.330 58.200 -0.019 0.000 0.864 103 S CB -0.307 62.874 63.200 -0.030 0.000 1.198 103 S HN 0.385 nan 8.310 nan 0.000 0.499 104 I N 1.219 121.789 120.570 0.000 0.000 2.567 104 I HA -0.071 3.957 4.170 -0.236 0.000 0.257 104 I C 1.006 177.001 176.117 -0.202 0.000 1.184 104 I CA 2.282 63.620 61.300 0.063 0.000 1.451 104 I CB -0.100 38.089 38.000 0.315 0.000 1.089 104 I HN 0.788 nan 8.210 nan 0.000 0.441 105 D N -0.067 120.043 120.400 -0.483 0.000 2.582 105 D HA 0.053 4.551 4.640 -0.236 0.000 0.246 105 D C -0.340 174.993 176.300 -1.611 0.000 1.334 105 D CA -0.236 53.011 54.000 -1.257 0.000 0.805 105 D CB 0.047 40.403 40.800 -0.740 0.000 1.087 105 D HN 0.567 nan 8.370 nan 0.000 0.499 106 E N -0.233 119.385 120.200 -0.970 0.000 2.343 106 E HA 0.709 4.917 4.350 -0.236 0.000 0.278 106 E C -1.557 174.705 176.600 -0.563 0.000 0.910 106 E CA -1.370 54.498 56.400 -0.886 0.000 0.757 106 E CB 2.218 31.540 29.700 -0.630 0.000 1.218 106 E HN 0.090 nan 8.360 nan 0.000 0.435 107 A N 2.139 124.601 122.820 -0.598 0.000 2.475 107 A HA 0.643 4.821 4.320 -0.236 0.000 0.301 107 A C -1.811 175.597 177.584 -0.294 0.000 1.059 107 A CA -0.774 51.105 52.037 -0.263 0.000 0.710 107 A CB 0.892 19.823 19.000 -0.115 0.000 1.288 107 A HN 0.558 nan 8.150 nan 0.000 0.408 108 Y N 0.795 121.190 120.300 0.159 0.000 2.320 108 Y HA 0.553 4.963 4.550 -0.234 0.000 0.334 108 Y C -0.340 175.633 175.900 0.121 0.000 1.055 108 Y CA -0.519 57.706 58.100 0.208 0.000 1.143 108 Y CB 1.357 39.950 38.460 0.222 0.000 1.193 108 Y HN 0.422 nan 8.280 nan 0.000 0.477 109 L N 3.816 125.179 121.223 0.233 0.000 2.305 109 L HA 0.265 4.463 4.340 -0.236 0.000 0.284 109 L C -0.239 176.735 176.870 0.174 0.000 1.013 109 L CA -0.542 54.400 54.840 0.170 0.000 0.819 109 L CB 0.998 43.129 42.059 0.119 0.000 1.227 109 L HN 0.569 nan 8.230 nan 0.000 0.417 110 D N 4.092 124.580 120.400 0.147 0.000 2.346 110 D HA 0.140 4.638 4.640 -0.236 0.000 0.260 110 D C 0.595 176.951 176.300 0.093 0.000 1.252 110 D CA 0.060 54.129 54.000 0.115 0.000 0.895 110 D CB 0.832 41.685 40.800 0.088 0.000 1.097 110 D HN 0.555 nan 8.370 nan 0.000 0.489 111 I N 0.584 121.204 120.570 0.084 0.000 3.856 111 I HA 0.144 4.172 4.170 -0.236 0.000 0.330 111 I C 1.199 177.339 176.117 0.038 0.000 1.546 111 I CA -0.577 60.764 61.300 0.069 0.000 1.132 111 I CB 0.392 38.437 38.000 0.076 0.000 1.157 111 I HN -0.026 nan 8.210 nan 0.000 0.440 112 S N 1.525 117.241 115.700 0.027 0.000 2.402 112 S HA -0.157 4.171 4.470 -0.236 0.000 0.233 112 S C 1.299 175.900 174.600 0.002 0.000 1.030 112 S CA 1.808 60.008 58.200 0.000 0.000 1.003 112 S CB -0.293 62.909 63.200 0.003 0.000 0.813 112 S HN 0.598 nan 8.310 nan 0.000 0.477 113 D N 0.263 120.673 120.400 0.017 0.000 2.354 113 D HA 0.072 4.571 4.640 -0.236 0.000 0.209 113 D C 1.467 177.781 176.300 0.023 0.000 1.015 113 D CA 0.428 54.438 54.000 0.017 0.000 0.867 113 D CB 0.147 40.958 40.800 0.020 0.000 0.933 113 D HN 0.278 nan 8.370 nan 0.000 0.520 114 K N 0.630 121.051 120.400 0.034 0.000 2.323 114 K HA 0.105 4.284 4.320 -0.236 0.000 0.197 114 K C 1.039 177.662 176.600 0.038 0.000 1.043 114 K CA 0.290 56.605 56.287 0.047 0.000 0.997 114 K CB 1.096 33.642 32.500 0.077 0.000 0.807 114 K HN 0.121 nan 8.250 nan 0.000 0.497 115 V N -2.138 117.789 119.914 0.022 0.000 2.925 115 V HA 0.480 4.458 4.120 -0.236 0.000 0.311 115 V C 0.508 176.592 176.094 -0.018 0.000 1.104 115 V CA -1.042 61.264 62.300 0.010 0.000 0.954 115 V CB 2.627 34.458 31.823 0.012 0.000 1.022 115 V HN -0.079 nan 8.190 nan 0.000 0.427 116 R N 0.814 121.302 120.500 -0.019 0.000 2.312 116 R HA 0.298 4.496 4.340 -0.236 0.000 0.205 116 R C -0.470 175.788 176.300 -0.070 0.000 0.904 116 R CA 0.937 57.016 56.100 -0.036 0.000 1.052 116 R CB 0.313 30.604 30.300 -0.016 0.000 1.014 116 R HN 1.062 nan 8.270 nan 0.000 0.503 117 D N -4.095 116.257 120.400 -0.081 0.000 2.710 117 D HA -0.054 4.444 4.640 -0.236 0.000 0.276 117 D C -0.102 176.147 176.300 -0.086 0.000 1.267 117 D CA -0.713 53.215 54.000 -0.119 0.000 0.772 117 D CB -0.204 40.581 40.800 -0.025 0.000 1.299 117 D HN -0.286 nan 8.370 nan 0.000 0.421 118 Y N -0.109 120.219 120.300 0.047 0.000 2.403 118 Y HA 0.005 4.413 4.550 -0.236 0.000 0.291 118 Y C 2.525 178.480 175.900 0.092 0.000 1.143 118 Y CA 1.400 59.539 58.100 0.065 0.000 1.257 118 Y CB -0.144 38.343 38.460 0.046 0.000 0.984 118 Y HN 0.429 nan 8.280 nan 0.000 0.550 119 R N 0.335 120.952 120.500 0.195 0.000 2.075 119 R HA -0.111 4.087 4.340 -0.236 0.000 0.226 119 R C 1.856 178.262 176.300 0.176 0.000 1.114 119 R CA 1.329 57.524 56.100 0.158 0.000 0.972 119 R CB -0.030 30.323 30.300 0.088 0.000 0.869 119 R HN 0.350 nan 8.270 nan 0.000 0.437 120 E N 0.035 120.306 120.200 0.118 0.000 2.106 120 E HA -0.132 4.076 4.350 -0.236 0.000 0.192 120 E C 1.920 178.582 176.600 0.103 0.000 0.984 120 E CA 0.983 57.441 56.400 0.096 0.000 0.806 120 E CB -0.041 29.692 29.700 0.055 0.000 0.750 120 E HN 0.413 nan 8.360 nan 0.000 0.458 121 A N 1.000 123.889 122.820 0.114 0.000 1.873 121 A HA -0.267 3.912 4.320 -0.236 0.000 0.218 121 A C 2.054 179.720 177.584 0.136 0.000 1.193 121 A CA 1.751 53.861 52.037 0.122 0.000 0.629 121 A CB -1.058 18.044 19.000 0.170 0.000 0.826 121 A HN 0.441 nan 8.150 nan 0.000 0.447 122 Y N 1.431 121.783 120.300 0.086 0.000 2.081 122 Y HA -0.307 4.101 4.550 -0.237 0.000 0.280 122 Y C 2.296 178.213 175.900 0.027 0.000 1.163 122 Y CA 2.427 60.562 58.100 0.058 0.000 1.135 122 Y CB -0.318 38.179 38.460 0.062 0.000 0.970 122 Y HN 0.359 nan 8.280 nan 0.000 0.498 123 N N 0.320 119.110 118.700 0.150 0.000 2.149 123 N HA -0.192 4.406 4.740 -0.236 0.000 0.188 123 N C 1.808 177.284 175.510 -0.056 0.000 1.019 123 N CA 1.477 54.554 53.050 0.046 0.000 0.857 123 N CB -0.721 37.831 38.487 0.108 0.000 0.997 123 N HN 0.417 nan 8.380 nan 0.000 0.426 124 L N 0.846 122.047 121.223 -0.036 0.000 2.056 124 L HA 0.028 4.226 4.340 -0.236 0.000 0.207 124 L C 2.104 178.852 176.870 -0.204 0.000 1.078 124 L CA 1.584 56.376 54.840 -0.079 0.000 0.749 124 L CB -1.035 41.011 42.059 -0.022 0.000 0.901 124 L HN 0.161 nan 8.230 nan 0.000 0.433 125 G N -0.441 108.240 108.800 -0.199 0.000 2.469 125 G HA2 -0.267 3.551 3.960 -0.236 0.000 0.219 125 G HA3 -0.267 3.551 3.960 -0.236 0.000 0.219 125 G C 1.586 176.304 174.900 -0.303 0.000 1.150 125 G CA 1.220 46.168 45.100 -0.254 0.000 0.763 125 G HN 0.422 nan 8.290 nan 0.000 0.561 126 L N -0.111 120.904 121.223 -0.347 0.000 2.093 126 L HA -0.021 4.178 4.340 -0.236 0.000 0.208 126 L C 2.747 179.509 176.870 -0.179 0.000 1.085 126 L CA 1.443 56.120 54.840 -0.272 0.000 0.755 126 L CB -0.403 41.507 42.059 -0.249 0.000 0.904 126 L HN 0.355 nan 8.230 nan 0.000 0.435 127 E N 0.880 120.980 120.200 -0.166 0.000 2.051 127 E HA -0.220 3.988 4.350 -0.236 0.000 0.192 127 E C 2.341 178.818 176.600 -0.205 0.000 0.991 127 E CA 1.165 57.498 56.400 -0.111 0.000 0.799 127 E CB 0.003 29.674 29.700 -0.047 0.000 0.748 127 E HN 0.394 nan 8.360 nan 0.000 0.449 128 I N 0.743 121.048 120.570 -0.442 0.000 2.208 128 I HA -0.308 3.720 4.170 -0.236 0.000 0.245 128 I C 2.408 178.370 176.117 -0.259 0.000 1.097 128 I CA 1.295 62.258 61.300 -0.560 0.000 1.363 128 I CB -0.203 37.438 38.000 -0.598 0.000 1.051 128 I HN 0.110 nan 8.210 nan 0.000 0.413 129 K N 0.571 120.846 120.400 -0.208 0.000 2.026 129 K HA -0.154 4.025 4.320 -0.236 0.000 0.208 129 K C 1.910 178.447 176.600 -0.104 0.000 1.048 129 K CA 1.457 57.658 56.287 -0.144 0.000 0.929 129 K CB -0.197 32.221 32.500 -0.137 0.000 0.713 129 K HN 0.327 nan 8.250 nan 0.000 0.439 130 N N 1.074 119.721 118.700 -0.088 0.000 2.120 130 N HA -0.173 4.425 4.740 -0.236 0.000 0.188 130 N C 1.720 177.214 175.510 -0.026 0.000 1.024 130 N CA 1.153 54.175 53.050 -0.048 0.000 0.852 130 N CB -0.106 38.362 38.487 -0.031 0.000 1.003 130 N HN 0.058 nan 8.380 nan 0.000 0.424 131 K N 1.476 121.871 120.400 -0.007 0.000 2.057 131 K HA 0.075 4.253 4.320 -0.236 0.000 0.207 131 K C 1.982 178.582 176.600 0.001 0.000 1.049 131 K CA 0.766 57.079 56.287 0.043 0.000 0.931 131 K CB -0.282 32.320 32.500 0.170 0.000 0.714 131 K HN 0.132 nan 8.250 nan 0.000 0.440 132 I N 0.158 120.703 120.570 -0.042 0.000 2.315 132 I HA -0.218 3.810 4.170 -0.236 0.000 0.248 132 I C 1.999 178.063 176.117 -0.088 0.000 1.117 132 I CA 0.518 61.763 61.300 -0.092 0.000 1.404 132 I CB -0.200 37.700 38.000 -0.167 0.000 1.071 132 I HN 0.137 nan 8.210 nan 0.000 0.419 133 L N 0.921 122.102 121.223 -0.070 0.000 2.109 133 L HA -0.152 4.046 4.340 -0.236 0.000 0.207 133 L C 2.369 179.218 176.870 -0.034 0.000 1.086 133 L CA 1.807 56.614 54.840 -0.054 0.000 0.760 133 L CB -0.522 41.511 42.059 -0.045 0.000 0.910 133 L HN 0.185 nan 8.230 nan 0.000 0.437 134 E N -0.797 119.388 120.200 -0.024 0.000 2.031 134 E HA -0.204 4.005 4.350 -0.236 0.000 0.193 134 E C 1.967 178.558 176.600 -0.014 0.000 0.994 134 E CA 1.162 57.554 56.400 -0.013 0.000 0.800 134 E CB -0.094 29.605 29.700 -0.002 0.000 0.752 134 E HN 0.304 nan 8.360 nan 0.000 0.447 135 K N 0.223 120.613 120.400 -0.018 0.000 2.137 135 K HA 0.004 4.182 4.320 -0.236 0.000 0.202 135 K C 1.450 178.035 176.600 -0.025 0.000 1.052 135 K CA 0.854 57.131 56.287 -0.017 0.000 0.961 135 K CB 0.347 32.840 32.500 -0.012 0.000 0.741 135 K HN 0.063 nan 8.250 nan 0.000 0.452 136 E N 0.001 120.176 120.200 -0.042 0.000 2.641 136 E HA 0.072 4.280 4.350 -0.236 0.000 0.224 136 E C -0.340 176.232 176.600 -0.046 0.000 0.951 136 E CA -0.109 56.264 56.400 -0.046 0.000 1.102 136 E CB 0.752 30.407 29.700 -0.075 0.000 1.091 136 E HN -0.039 nan 8.360 nan 0.000 0.507 137 K N 0.891 121.265 120.400 -0.044 0.000 3.016 137 K HA -0.172 4.006 4.320 -0.236 0.000 0.262 137 K C -0.163 176.406 176.600 -0.052 0.000 1.043 137 K CA 0.556 56.821 56.287 -0.036 0.000 0.761 137 K CB -1.390 31.099 32.500 -0.019 0.000 1.230 137 K HN 0.193 nan 8.250 nan 0.000 0.485 138 I N 1.473 121.993 120.570 -0.084 0.000 2.378 138 I HA 0.109 4.137 4.170 -0.236 0.000 0.291 138 I C 1.240 177.287 176.117 -0.116 0.000 0.992 138 I CA -0.406 60.826 61.300 -0.113 0.000 1.154 138 I CB 1.588 39.489 38.000 -0.165 0.000 1.315 138 I HN 0.115 nan 8.210 nan 0.000 0.448 139 T N 4.763 119.263 114.554 -0.090 0.000 2.909 139 T HA 0.690 4.898 4.350 -0.236 0.000 0.289 139 T C -0.105 174.563 174.700 -0.053 0.000 1.005 139 T CA -0.493 61.570 62.100 -0.061 0.000 1.084 139 T CB 1.641 70.499 68.868 -0.015 0.000 0.975 139 T HN 0.488 nan 8.240 nan 0.000 0.509 140 V N -0.521 119.369 119.914 -0.041 0.000 3.159 140 V HA 0.826 4.804 4.120 -0.236 0.000 0.308 140 V C -0.405 175.677 176.094 -0.021 0.000 1.190 140 V CA -0.943 61.359 62.300 0.003 0.000 1.037 140 V CB 1.753 33.589 31.823 0.022 0.000 1.060 140 V HN 1.012 nan 8.190 nan 0.000 0.437 141 T N 1.949 116.489 114.554 -0.023 0.000 2.824 141 T HA 0.701 4.909 4.350 -0.236 0.000 0.280 141 T C -0.534 174.127 174.700 -0.066 0.000 0.995 141 T CA -0.311 61.772 62.100 -0.028 0.000 1.009 141 T CB 1.487 70.362 68.868 0.012 0.000 0.955 141 T HN 0.747 nan 8.240 nan 0.000 0.452 142 V N 2.344 122.233 119.914 -0.041 0.000 2.513 142 V HA 0.797 4.775 4.120 -0.236 0.000 0.299 142 V C 0.475 176.605 176.094 0.060 0.000 1.035 142 V CA -0.641 61.636 62.300 -0.038 0.000 0.889 142 V CB 1.908 33.682 31.823 -0.082 0.000 0.988 142 V HN 1.034 nan 8.190 nan 0.000 0.440 143 G N 4.652 113.541 108.800 0.148 0.000 2.626 143 G HA2 0.730 4.548 3.960 -0.236 0.000 0.304 143 G HA3 0.730 4.548 3.960 -0.236 0.000 0.304 143 G C -1.221 173.813 174.900 0.225 0.000 1.385 143 G CA -0.378 44.849 45.100 0.211 0.000 0.957 143 G HN 0.568 nan 8.290 nan 0.000 0.504 144 I N 1.865 122.552 120.570 0.195 0.000 2.378 144 I HA 0.620 4.648 4.170 -0.236 0.000 0.291 144 I C 0.307 176.560 176.117 0.226 0.000 0.992 144 I CA -0.163 61.279 61.300 0.237 0.000 1.154 144 I CB 2.081 40.239 38.000 0.263 0.000 1.315 144 I HN 0.496 nan 8.210 nan 0.000 0.448 145 S N 3.217 119.096 115.700 0.300 0.000 2.843 145 S HA 0.354 4.682 4.470 -0.236 0.000 0.301 145 S C 0.412 175.253 174.600 0.401 0.000 1.206 145 S CA -0.728 57.640 58.200 0.281 0.000 0.875 145 S CB 1.198 64.524 63.200 0.210 0.000 1.248 145 S HN 0.693 nan 8.310 nan 0.000 0.555 146 K N 0.308 120.904 120.400 0.328 0.000 2.418 146 K HA 0.116 4.294 4.320 -0.236 0.000 0.195 146 K C 0.162 176.896 176.600 0.225 0.000 1.035 146 K CA 0.643 57.094 56.287 0.274 0.000 1.003 146 K CB -0.443 32.180 32.500 0.205 0.000 0.793 146 K HN 0.462 nan 8.250 nan 0.000 0.494 147 N N -0.408 118.448 118.700 0.260 0.000 2.934 147 N HA 0.143 4.741 4.740 -0.236 0.000 0.253 147 N C -0.279 175.370 175.510 0.233 0.000 1.466 147 N CA -1.066 52.151 53.050 0.277 0.000 0.858 147 N CB 1.014 39.751 38.487 0.417 0.000 1.459 147 N HN -0.268 nan 8.380 nan 0.000 0.532 148 K N -0.356 120.148 120.400 0.172 0.000 2.026 148 K HA -0.052 4.126 4.320 -0.236 0.000 0.208 148 K C 1.470 178.043 176.600 -0.045 0.000 1.048 148 K CA 1.746 58.027 56.287 -0.011 0.000 0.929 148 K CB -0.489 31.772 32.500 -0.398 0.000 0.713 148 K HN 0.324 nan 8.250 nan 0.000 0.439 149 V N 0.895 120.680 119.914 -0.215 0.000 2.282 149 V HA -0.246 3.732 4.120 -0.236 0.000 0.249 149 V C 2.041 177.902 176.094 -0.388 0.000 1.057 149 V CA 1.851 63.910 62.300 -0.400 0.000 1.032 149 V CB -0.533 30.844 31.823 -0.745 0.000 0.645 149 V HN 0.174 nan 8.190 nan 0.000 0.447 150 F N 0.088 119.956 119.950 -0.137 0.000 2.512 150 F HA 0.147 4.534 4.527 -0.233 0.000 0.296 150 F C 2.280 178.064 175.800 -0.026 0.000 1.110 150 F CA 0.835 58.787 58.000 -0.080 0.000 1.446 150 F CB -0.582 38.382 39.000 -0.061 0.000 1.092 150 F HN 0.058 nan 8.300 nan 0.000 0.554 151 A N 0.028 122.944 122.820 0.159 0.000 1.898 151 A HA -0.203 3.975 4.320 -0.236 0.000 0.216 151 A C 2.216 179.810 177.584 0.018 0.000 1.181 151 A CA 1.701 53.843 52.037 0.175 0.000 0.620 151 A CB -0.615 18.566 19.000 0.301 0.000 0.819 151 A HN 0.309 nan 8.150 nan 0.000 0.442 152 K N -0.212 120.001 120.400 -0.313 0.000 2.057 152 K HA -0.078 4.100 4.320 -0.236 0.000 0.207 152 K C 1.749 178.223 176.600 -0.210 0.000 1.049 152 K CA 1.598 57.498 56.287 -0.646 0.000 0.931 152 K CB -0.319 31.761 32.500 -0.700 0.000 0.714 152 K HN 0.502 nan 8.250 nan 0.000 0.440 153 I N 0.828 121.296 120.570 -0.171 0.000 2.252 153 I HA -0.244 3.784 4.170 -0.236 0.000 0.245 153 I C 2.469 178.590 176.117 0.007 0.000 1.102 153 I CA 1.022 62.258 61.300 -0.107 0.000 1.385 153 I CB -0.415 37.465 38.000 -0.199 0.000 1.064 153 I HN 0.267 nan 8.210 nan 0.000 0.414 154 A N 1.046 123.903 122.820 0.062 0.000 1.873 154 A HA -0.272 3.906 4.320 -0.236 0.000 0.218 154 A C 2.572 180.220 177.584 0.107 0.000 1.193 154 A CA 2.325 54.420 52.037 0.097 0.000 0.629 154 A CB -1.059 18.015 19.000 0.124 0.000 0.826 154 A HN 0.440 nan 8.150 nan 0.000 0.447 155 A N -0.115 122.801 122.820 0.160 0.000 1.883 155 A HA -0.229 3.949 4.320 -0.236 0.000 0.217 155 A C 1.766 179.431 177.584 0.135 0.000 1.186 155 A CA 2.016 54.170 52.037 0.194 0.000 0.624 155 A CB -0.753 18.500 19.000 0.421 0.000 0.822 155 A HN 0.500 nan 8.150 nan 0.000 0.444 156 D N -0.386 120.077 120.400 0.106 0.000 2.182 156 D HA -0.149 4.349 4.640 -0.236 0.000 0.201 156 D C 1.841 178.178 176.300 0.061 0.000 0.986 156 D CA 1.363 55.407 54.000 0.074 0.000 0.847 156 D CB -0.359 40.459 40.800 0.029 0.000 0.942 156 D HN 0.522 nan 8.370 nan 0.000 0.467 157 M N -0.290 119.342 119.600 0.053 0.000 2.557 157 M HA 0.025 4.364 4.480 -0.236 0.000 0.259 157 M C 1.631 177.960 176.300 0.048 0.000 1.086 157 M CA 0.642 55.969 55.300 0.045 0.000 1.096 157 M CB 0.354 32.979 32.600 0.041 0.000 1.424 157 M HN -0.037 nan 8.290 nan 0.000 0.488 158 A N -0.615 122.240 122.820 0.058 0.000 2.358 158 A HA 0.187 4.365 4.320 -0.236 0.000 0.223 158 A C 0.551 178.156 177.584 0.036 0.000 1.218 158 A CA -0.269 51.797 52.037 0.049 0.000 0.942 158 A CB 0.234 19.270 19.000 0.059 0.000 1.005 158 A HN 0.186 nan 8.150 nan 0.000 0.514 159 K N 1.771 122.203 120.400 0.054 0.000 2.489 159 K HA 0.224 4.402 4.320 -0.236 0.000 0.278 159 K C -2.401 174.198 176.600 -0.001 0.000 1.000 159 K CA -0.776 55.543 56.287 0.054 0.000 1.012 159 K CB 0.381 32.960 32.500 0.132 0.000 0.903 159 K HN 0.295 nan 8.250 nan 0.000 0.485 160 P HA 0.163 nan 4.420 nan 0.000 0.285 160 P C -0.761 176.475 177.300 -0.105 0.000 1.280 160 P CA -0.578 62.414 63.100 -0.180 0.000 0.862 160 P CB 0.698 32.020 31.700 -0.630 0.000 1.153 161 N N -1.305 117.367 118.700 -0.046 0.000 2.721 161 N HA -0.141 4.457 4.740 -0.236 0.000 0.249 161 N C -0.006 175.486 175.510 -0.030 0.000 1.072 161 N CA 1.293 54.323 53.050 -0.033 0.000 0.710 161 N CB -1.389 37.077 38.487 -0.034 0.000 0.993 161 N HN 0.756 nan 8.380 nan 0.000 0.547 162 G N -0.383 108.407 108.800 -0.018 0.000 2.820 162 G HA2 0.776 4.594 3.960 -0.236 0.000 0.291 162 G HA3 0.776 4.594 3.960 -0.236 0.000 0.291 162 G C -0.687 174.213 174.900 0.000 0.000 1.323 162 G CA -0.387 44.713 45.100 0.001 0.000 1.055 162 G HN 0.523 nan 8.290 nan 0.000 0.520 163 I N -0.801 119.788 120.570 0.032 0.000 2.710 163 I HA 0.669 4.697 4.170 -0.236 0.000 0.290 163 I C -1.693 174.507 176.117 0.138 0.000 1.318 163 I CA -0.919 60.399 61.300 0.029 0.000 1.045 163 I CB 2.157 40.094 38.000 -0.106 0.000 1.307 163 I HN 0.542 nan 8.210 nan 0.000 0.424 164 K N 6.266 126.752 120.400 0.143 0.000 2.553 164 K HA 0.598 4.776 4.320 -0.236 0.000 0.250 164 K C -2.212 174.475 176.600 0.146 0.000 0.953 164 K CA -0.518 55.858 56.287 0.148 0.000 0.800 164 K CB 2.157 34.715 32.500 0.096 0.000 1.243 164 K HN 0.377 nan 8.250 nan 0.000 0.435 165 V N 5.976 125.969 119.914 0.131 0.000 2.407 165 V HA 0.417 4.395 4.120 -0.236 0.000 0.278 165 V C -0.029 176.022 176.094 -0.072 0.000 1.037 165 V CA -0.566 61.763 62.300 0.047 0.000 0.900 165 V CB 1.226 33.076 31.823 0.043 0.000 0.983 165 V HN 0.716 nan 8.190 nan 0.000 0.459 166 I N 5.500 126.000 120.570 -0.118 0.000 2.347 166 I HA 0.250 4.278 4.170 -0.236 0.000 0.283 166 I C 0.089 175.943 176.117 -0.438 0.000 1.058 166 I CA -0.654 60.544 61.300 -0.170 0.000 1.202 166 I CB 0.961 38.952 38.000 -0.016 0.000 1.386 166 I HN 0.730 nan 8.210 nan 0.000 0.475 167 D N 3.346 123.422 120.400 -0.541 0.000 2.398 167 D HA 0.008 4.506 4.640 -0.236 0.000 0.247 167 D C 0.679 176.748 176.300 -0.385 0.000 1.227 167 D CA -0.341 53.173 54.000 -0.810 0.000 0.980 167 D CB 0.788 41.293 40.800 -0.492 0.000 1.106 167 D HN 0.257 nan 8.370 nan 0.000 0.493 168 D N -0.701 119.599 120.400 -0.167 0.000 2.190 168 D HA -0.159 4.339 4.640 -0.236 0.000 0.200 168 D C 1.595 177.823 176.300 -0.120 0.000 0.992 168 D CA 1.134 55.091 54.000 -0.071 0.000 0.854 168 D CB 0.090 40.919 40.800 0.048 0.000 0.936 168 D HN 0.424 nan 8.370 nan 0.000 0.462 169 E N 0.264 120.399 120.200 -0.108 0.000 2.072 169 E HA -0.119 4.090 4.350 -0.236 0.000 0.190 169 E C 1.980 178.510 176.600 -0.117 0.000 0.982 169 E CA 0.434 56.778 56.400 -0.094 0.000 0.803 169 E CB -0.152 29.508 29.700 -0.066 0.000 0.755 169 E HN 0.467 nan 8.360 nan 0.000 0.453 170 E N 0.734 120.849 120.200 -0.141 0.000 2.150 170 E HA -0.113 4.095 4.350 -0.236 0.000 0.193 170 E C 2.168 178.666 176.600 -0.169 0.000 0.985 170 E CA 0.484 56.809 56.400 -0.124 0.000 0.814 170 E CB 0.267 29.901 29.700 -0.109 0.000 0.752 170 E HN -0.041 nan 8.360 nan 0.000 0.466 171 V N 1.681 121.419 119.914 -0.294 0.000 2.282 171 V HA -0.300 3.678 4.120 -0.236 0.000 0.249 171 V C 2.378 178.243 176.094 -0.382 0.000 1.057 171 V CA 1.786 63.743 62.300 -0.572 0.000 1.032 171 V CB -0.383 31.037 31.823 -0.672 0.000 0.645 171 V HN 0.204 nan 8.190 nan 0.000 0.447 172 K N -0.291 119.971 120.400 -0.229 0.000 2.097 172 K HA -0.147 4.031 4.320 -0.236 0.000 0.205 172 K C 2.221 178.771 176.600 -0.083 0.000 1.050 172 K CA 1.317 57.522 56.287 -0.135 0.000 0.938 172 K CB -0.447 31.995 32.500 -0.096 0.000 0.718 172 K HN 0.438 nan 8.250 nan 0.000 0.442 173 R N 1.003 121.457 120.500 -0.077 0.000 2.081 173 R HA -0.042 4.156 4.340 -0.236 0.000 0.235 173 R C 2.290 178.582 176.300 -0.013 0.000 1.131 173 R CA 0.996 57.072 56.100 -0.040 0.000 0.960 173 R CB -0.173 30.104 30.300 -0.038 0.000 0.856 173 R HN 0.078 nan 8.270 nan 0.000 0.436 174 L N 0.347 121.570 121.223 -0.000 0.000 2.156 174 L HA -0.091 4.107 4.340 -0.236 0.000 0.208 174 L C 2.383 179.319 176.870 0.110 0.000 1.095 174 L CA 0.803 55.693 54.840 0.084 0.000 0.770 174 L CB -0.274 41.908 42.059 0.205 0.000 0.914 174 L HN 0.242 nan 8.230 nan 0.000 0.439 175 I N -0.177 120.443 120.570 0.083 0.000 2.315 175 I HA -0.313 3.715 4.170 -0.236 0.000 0.251 175 I C 2.555 178.693 176.117 0.036 0.000 1.125 175 I CA 1.460 62.806 61.300 0.078 0.000 1.392 175 I CB -0.191 37.824 38.000 0.025 0.000 1.065 175 I HN 0.256 nan 8.210 nan 0.000 0.424 176 R N -0.289 120.221 120.500 0.017 0.000 2.156 176 R HA 0.059 4.257 4.340 -0.236 0.000 0.207 176 R C 1.683 177.988 176.300 0.009 0.000 1.040 176 R CA 0.604 56.709 56.100 0.007 0.000 1.013 176 R CB 0.097 30.395 30.300 -0.003 0.000 0.931 176 R HN 0.360 nan 8.270 nan 0.000 0.465 177 E N 0.095 120.303 120.200 0.014 0.000 2.434 177 E HA 0.072 4.280 4.350 -0.236 0.000 0.207 177 E C -0.348 176.260 176.600 0.014 0.000 0.929 177 E CA -0.278 56.128 56.400 0.010 0.000 1.001 177 E CB 0.561 30.265 29.700 0.006 0.000 1.016 177 E HN -0.071 nan 8.360 nan 0.000 0.502 178 L N 2.773 124.011 121.223 0.026 0.000 2.410 178 L HA 0.070 4.268 4.340 -0.236 0.000 0.273 178 L C -0.089 176.783 176.870 0.004 0.000 1.144 178 L CA -0.029 54.823 54.840 0.020 0.000 0.863 178 L CB 0.609 42.691 42.059 0.037 0.000 1.140 178 L HN -0.130 nan 8.230 nan 0.000 0.463 179 D N 4.164 124.562 120.400 -0.004 0.000 2.531 179 D HA -0.149 4.349 4.640 -0.236 0.000 0.239 179 D C 1.259 177.547 176.300 -0.020 0.000 1.144 179 D CA 0.540 54.535 54.000 -0.010 0.000 0.869 179 D CB 0.574 41.368 40.800 -0.010 0.000 1.160 179 D HN 0.708 nan 8.370 nan 0.000 0.484 180 I N 3.713 124.272 120.570 -0.019 0.000 2.567 180 I HA -0.251 3.777 4.170 -0.236 0.000 0.257 180 I C 2.023 178.122 176.117 -0.029 0.000 1.184 180 I CA 0.990 62.273 61.300 -0.029 0.000 1.451 180 I CB 0.102 38.091 38.000 -0.019 0.000 1.089 180 I HN 0.543 nan 8.210 nan 0.000 0.441 181 A N 0.061 122.868 122.820 -0.021 0.000 2.024 181 A HA -0.234 3.944 4.320 -0.236 0.000 0.220 181 A C 1.671 179.238 177.584 -0.030 0.000 1.164 181 A CA 1.948 53.973 52.037 -0.020 0.000 0.643 181 A CB -0.489 18.501 19.000 -0.015 0.000 0.806 181 A HN 0.454 nan 8.150 nan 0.000 0.451 182 D N -0.600 119.776 120.400 -0.040 0.000 2.349 182 D HA 0.119 4.617 4.640 -0.236 0.000 0.224 182 D C 0.191 176.436 176.300 -0.091 0.000 1.029 182 D CA 0.187 54.155 54.000 -0.053 0.000 0.879 182 D CB -0.004 40.769 40.800 -0.044 0.000 0.906 182 D HN 0.178 nan 8.370 nan 0.000 0.528 183 V N 2.763 122.618 119.914 -0.098 0.000 2.508 183 V HA 0.120 4.098 4.120 -0.236 0.000 0.281 183 V C -2.029 174.026 176.094 -0.065 0.000 1.041 183 V CA -1.525 60.689 62.300 -0.143 0.000 1.016 183 V CB 0.963 32.698 31.823 -0.146 0.000 0.984 183 V HN -0.099 nan 8.190 nan 0.000 0.478 184 P HA 0.165 nan 4.420 nan 0.000 0.262 184 P C 0.962 178.274 177.300 0.020 0.000 1.182 184 P CA 1.487 64.558 63.100 -0.048 0.000 0.761 184 P CB 0.457 32.103 31.700 -0.091 0.000 0.795 185 G N 2.889 111.666 108.800 -0.038 0.000 2.213 185 G HA2 -0.185 3.633 3.960 -0.236 0.000 0.236 185 G HA3 -0.185 3.633 3.960 -0.236 0.000 0.236 185 G C -0.009 174.880 174.900 -0.019 0.000 0.991 185 G CA -0.496 44.553 45.100 -0.085 0.000 0.629 185 G HN 0.472 nan 8.290 nan 0.000 0.517 186 I N 2.837 123.417 120.570 0.017 0.000 2.347 186 I HA 0.536 4.565 4.170 -0.236 0.000 0.283 186 I C 1.294 177.407 176.117 -0.008 0.000 1.058 186 I CA -0.556 60.753 61.300 0.014 0.000 1.202 186 I CB -0.016 37.998 38.000 0.024 0.000 1.386 186 I HN 0.164 nan 8.210 nan 0.000 0.475 187 G N 4.768 113.560 108.800 -0.014 0.000 2.509 187 G HA2 0.173 3.991 3.960 -0.236 0.000 0.269 187 G HA3 0.173 3.991 3.960 -0.236 0.000 0.269 187 G C 0.697 175.589 174.900 -0.014 0.000 1.416 187 G CA -0.368 44.721 45.100 -0.017 0.000 1.052 187 G HN 0.560 nan 8.290 nan 0.000 0.542 188 N N -0.544 118.148 118.700 -0.014 0.000 2.166 188 N HA -0.113 4.486 4.740 -0.236 0.000 0.186 188 N C 2.108 177.611 175.510 -0.012 0.000 1.019 188 N CA 0.859 53.902 53.050 -0.012 0.000 0.856 188 N CB -0.035 38.444 38.487 -0.012 0.000 0.993 188 N HN 0.265 nan 8.380 nan 0.000 0.426 189 I N 1.009 121.572 120.570 -0.013 0.000 2.142 189 I HA -0.190 3.838 4.170 -0.236 0.000 0.240 189 I C 1.995 178.105 176.117 -0.012 0.000 1.078 189 I CA 1.511 62.803 61.300 -0.013 0.000 1.343 189 I CB -1.644 36.347 38.000 -0.016 0.000 1.046 189 I HN 0.173 nan 8.210 nan 0.000 0.405 190 T N 1.429 115.977 114.554 -0.010 0.000 2.777 190 T HA -0.060 4.148 4.350 -0.236 0.000 0.266 190 T C 2.078 176.776 174.700 -0.004 0.000 1.040 190 T CA 1.425 63.522 62.100 -0.005 0.000 1.141 190 T CB -0.332 68.537 68.868 0.002 0.000 0.868 190 T HN 0.437 nan 8.240 nan 0.000 0.444 191 A N 1.814 124.631 122.820 -0.005 0.000 1.883 191 A HA -0.129 4.049 4.320 -0.236 0.000 0.217 191 A C 2.210 179.790 177.584 -0.007 0.000 1.186 191 A CA 1.278 53.312 52.037 -0.006 0.000 0.624 191 A CB -0.343 18.652 19.000 -0.008 0.000 0.822 191 A HN 0.299 nan 8.150 nan 0.000 0.444 192 E N -0.300 119.894 120.200 -0.009 0.000 2.482 192 E HA -0.025 4.183 4.350 -0.236 0.000 0.196 192 E C 1.564 178.158 176.600 -0.010 0.000 1.047 192 E CA 0.644 57.039 56.400 -0.009 0.000 0.869 192 E CB -0.009 29.685 29.700 -0.009 0.000 0.836 192 E HN 0.681 nan 8.360 nan 0.000 0.520 193 K N -0.163 120.231 120.400 -0.010 0.000 2.242 193 K HA 0.167 4.345 4.320 -0.236 0.000 0.200 193 K C 2.106 178.699 176.600 -0.012 0.000 1.050 193 K CA 0.113 56.393 56.287 -0.013 0.000 0.981 193 K CB 0.267 32.758 32.500 -0.015 0.000 0.795 193 K HN 0.012 nan 8.250 nan 0.000 0.477 194 L N 1.236 122.454 121.223 -0.008 0.000 2.109 194 L HA -0.128 4.070 4.340 -0.236 0.000 0.207 194 L C 2.155 179.021 176.870 -0.006 0.000 1.086 194 L CA 1.159 55.995 54.840 -0.006 0.000 0.760 194 L CB -0.286 41.772 42.059 -0.002 0.000 0.910 194 L HN 0.097 nan 8.230 nan 0.000 0.437 195 K N 0.484 120.880 120.400 -0.007 0.000 1.991 195 K HA -0.228 3.950 4.320 -0.236 0.000 0.212 195 K C 2.122 178.718 176.600 -0.007 0.000 1.049 195 K CA 1.503 57.786 56.287 -0.006 0.000 0.932 195 K CB -0.229 32.267 32.500 -0.007 0.000 0.717 195 K HN 0.194 nan 8.250 nan 0.000 0.441 196 K N 0.897 121.292 120.400 -0.008 0.000 2.097 196 K HA -0.177 4.001 4.320 -0.236 0.000 0.214 196 K C 2.018 178.612 176.600 -0.009 0.000 1.052 196 K CA 1.535 57.816 56.287 -0.009 0.000 0.932 196 K CB -0.287 32.206 32.500 -0.011 0.000 0.716 196 K HN 0.142 nan 8.250 nan 0.000 0.455 197 L N -0.334 120.883 121.223 -0.010 0.000 2.551 197 L HA -0.031 4.167 4.340 -0.236 0.000 0.228 197 L C 1.197 178.064 176.870 -0.006 0.000 1.153 197 L CA 0.632 55.467 54.840 -0.010 0.000 0.851 197 L CB -0.391 41.661 42.059 -0.012 0.000 0.959 197 L HN 0.573 nan 8.230 nan 0.000 0.451 198 G N 0.931 109.728 108.800 -0.005 0.000 2.153 198 G HA2 -0.299 3.519 3.960 -0.236 0.000 0.252 198 G HA3 -0.299 3.519 3.960 -0.236 0.000 0.252 198 G C 0.208 175.107 174.900 -0.002 0.000 0.994 198 G CA -0.120 44.978 45.100 -0.003 0.000 0.698 198 G HN 0.350 nan 8.290 nan 0.000 0.521 199 I N 1.267 121.835 120.570 -0.002 0.000 2.291 199 I HA 0.232 4.260 4.170 -0.236 0.000 0.290 199 I C 0.731 176.847 176.117 -0.002 0.000 1.050 199 I CA -0.598 60.701 61.300 -0.000 0.000 1.245 199 I CB 0.660 38.661 38.000 0.001 0.000 1.405 199 I HN 0.069 nan 8.210 nan 0.000 0.478 200 N N 5.226 123.925 118.700 -0.002 0.000 2.227 200 N HA 0.152 4.750 4.740 -0.236 0.000 0.196 200 N C 0.041 175.549 175.510 -0.003 0.000 1.142 200 N CA 0.090 53.138 53.050 -0.003 0.000 0.887 200 N CB 0.971 39.456 38.487 -0.003 0.000 1.022 200 N HN 0.454 nan 8.380 nan 0.000 0.500 201 K N 0.498 120.897 120.400 -0.001 0.000 2.477 201 K HA 0.361 4.539 4.320 -0.236 0.000 0.255 201 K C 1.032 177.632 176.600 0.001 0.000 0.952 201 K CA -0.595 55.693 56.287 0.001 0.000 0.826 201 K CB 2.057 34.560 32.500 0.005 0.000 1.331 201 K HN -0.184 nan 8.250 nan 0.000 0.437 202 L N 0.917 122.142 121.223 0.003 0.000 2.081 202 L HA -0.201 3.998 4.340 -0.236 0.000 0.212 202 L C 2.271 179.146 176.870 0.009 0.000 1.080 202 L CA 1.181 56.021 54.840 -0.000 0.000 0.754 202 L CB -0.287 41.783 42.059 0.018 0.000 0.893 202 L HN 0.437 nan 8.230 nan 0.000 0.433 203 V N 0.015 119.937 119.914 0.013 0.000 2.490 203 V HA -0.279 3.699 4.120 -0.236 0.000 0.250 203 V C 1.808 177.909 176.094 0.011 0.000 1.061 203 V CA 2.056 64.362 62.300 0.011 0.000 1.064 203 V CB -0.392 31.436 31.823 0.007 0.000 0.670 203 V HN 0.486 nan 8.190 nan 0.000 0.461 204 D N 0.058 120.464 120.400 0.009 0.000 2.351 204 D HA -0.110 4.388 4.640 -0.236 0.000 0.216 204 D C 2.110 178.419 176.300 0.016 0.000 0.968 204 D CA 1.618 55.624 54.000 0.010 0.000 0.899 204 D CB -0.157 40.647 40.800 0.006 0.000 0.907 204 D HN 0.735 nan 8.370 nan 0.000 0.514 205 T N -2.019 112.547 114.554 0.020 0.000 3.088 205 T HA 0.066 4.274 4.350 -0.236 0.000 0.259 205 T C 2.058 176.786 174.700 0.046 0.000 1.122 205 T CA 0.093 62.213 62.100 0.033 0.000 1.095 205 T CB -0.176 68.713 68.868 0.035 0.000 0.930 205 T HN 0.125 nan 8.240 nan 0.000 0.508 206 L N 0.975 122.218 121.223 0.034 0.000 2.375 206 L HA 0.183 4.382 4.340 -0.236 0.000 0.215 206 L C 2.152 179.040 176.870 0.031 0.000 1.108 206 L CA 0.439 55.299 54.840 0.034 0.000 0.830 206 L CB -0.271 41.801 42.059 0.022 0.000 0.959 206 L HN 0.240 nan 8.230 nan 0.000 0.457 207 S N -0.083 115.632 115.700 0.024 0.000 2.671 207 S HA 0.249 4.577 4.470 -0.236 0.000 0.220 207 S C 0.402 175.015 174.600 0.023 0.000 0.951 207 S CA 0.058 58.270 58.200 0.020 0.000 0.932 207 S CB -0.098 63.110 63.200 0.013 0.000 0.777 207 S HN 0.245 nan 8.310 nan 0.000 0.508 208 I N 1.534 122.123 120.570 0.032 0.000 2.647 208 I HA 0.302 4.330 4.170 -0.236 0.000 0.295 208 I C -0.951 175.199 176.117 0.055 0.000 1.078 208 I CA -0.944 60.376 61.300 0.033 0.000 1.048 208 I CB 1.977 39.991 38.000 0.022 0.000 1.239 208 I HN -0.005 nan 8.210 nan 0.000 0.421 209 E N 5.044 125.274 120.200 0.050 0.000 2.437 209 E HA -0.067 4.141 4.350 -0.236 0.000 0.263 209 E C 0.086 176.753 176.600 0.112 0.000 1.030 209 E CA 0.174 56.621 56.400 0.079 0.000 0.934 209 E CB 0.761 30.493 29.700 0.054 0.000 0.943 209 E HN 0.549 nan 8.360 nan 0.000 0.444 210 F N 3.055 123.009 119.950 0.008 0.000 2.046 210 F HA -0.220 4.164 4.527 -0.237 0.000 0.297 210 F C 1.240 177.046 175.800 0.010 0.000 1.123 210 F CA 2.327 60.334 58.000 0.010 0.000 1.199 210 F CB -0.301 38.705 39.000 0.011 0.000 0.972 210 F HN 0.488 nan 8.300 nan 0.000 0.474 211 D N -0.205 120.127 120.400 -0.112 0.000 2.182 211 D HA -0.201 4.297 4.640 -0.236 0.000 0.201 211 D C 2.088 178.274 176.300 -0.190 0.000 0.986 211 D CA 1.501 55.374 54.000 -0.212 0.000 0.847 211 D CB -0.380 40.396 40.800 -0.040 0.000 0.942 211 D HN 0.323 nan 8.370 nan 0.000 0.467 212 K N -0.153 120.181 120.400 -0.110 0.000 2.103 212 K HA -0.064 4.114 4.320 -0.236 0.000 0.204 212 K C 1.830 178.367 176.600 -0.105 0.000 1.052 212 K CA 0.406 56.644 56.287 -0.081 0.000 0.945 212 K CB -0.019 32.458 32.500 -0.037 0.000 0.722 212 K HN 0.054 nan 8.250 nan 0.000 0.443 213 L N 1.813 122.958 121.223 -0.131 0.000 2.023 213 L HA -0.111 4.088 4.340 -0.236 0.000 0.205 213 L C 2.213 178.958 176.870 -0.208 0.000 1.073 213 L CA 1.848 56.612 54.840 -0.126 0.000 0.745 213 L CB -0.709 41.309 42.059 -0.069 0.000 0.900 213 L HN 0.081 nan 8.230 nan 0.000 0.435 214 K N -0.483 119.657 120.400 -0.433 0.000 2.034 214 K HA -0.199 3.979 4.320 -0.236 0.000 0.214 214 K C 1.784 178.236 176.600 -0.247 0.000 1.051 214 K CA 1.817 57.817 56.287 -0.480 0.000 0.931 214 K CB -0.915 31.047 32.500 -0.897 0.000 0.715 214 K HN 0.488 nan 8.250 nan 0.000 0.446 215 G N 0.142 108.818 108.800 -0.207 0.000 2.653 215 G HA2 -0.155 3.663 3.960 -0.236 0.000 0.212 215 G HA3 -0.155 3.663 3.960 -0.236 0.000 0.212 215 G C 1.053 175.901 174.900 -0.086 0.000 1.138 215 G CA 0.625 45.653 45.100 -0.121 0.000 0.782 215 G HN 0.348 nan 8.290 nan 0.000 0.535 216 M N -0.350 119.197 119.600 -0.089 0.000 2.971 216 M HA 0.351 4.689 4.480 -0.236 0.000 0.238 216 M C 1.850 178.120 176.300 -0.050 0.000 1.582 216 M CA 0.625 55.890 55.300 -0.059 0.000 1.223 216 M CB 0.298 32.868 32.600 -0.050 0.000 1.238 216 M HN 0.218 nan 8.290 nan 0.000 0.568 217 I N -2.358 118.178 120.570 -0.055 0.000 4.082 217 I HA 0.640 4.668 4.170 -0.236 0.000 0.337 217 I C 0.641 176.738 176.117 -0.033 0.000 1.352 217 I CA 0.137 61.418 61.300 -0.032 0.000 1.097 217 I CB -0.087 37.907 38.000 -0.011 0.000 1.048 217 I HN 0.332 nan 8.210 nan 0.000 0.393 218 G N 1.960 110.723 108.800 -0.062 0.000 2.662 218 G HA2 -0.207 3.611 3.960 -0.236 0.000 0.686 218 G HA3 -0.207 3.611 3.960 -0.236 0.000 0.686 218 G C 0.046 174.915 174.900 -0.050 0.000 1.271 218 G CA 0.108 45.177 45.100 -0.052 0.000 0.816 218 G HN 0.375 nan 8.290 nan 0.000 0.608 219 E N 0.087 120.276 120.200 -0.017 0.000 2.051 219 E HA -0.060 4.148 4.350 -0.236 0.000 0.192 219 E C 2.843 179.559 176.600 0.192 0.000 0.991 219 E CA 1.921 58.373 56.400 0.086 0.000 0.799 219 E CB -0.184 29.602 29.700 0.143 0.000 0.748 219 E HN 0.973 nan 8.360 nan 0.000 0.449 220 A N 1.076 123.965 122.820 0.115 0.000 1.902 220 A HA -0.193 3.985 4.320 -0.236 0.000 0.217 220 A C 2.076 179.749 177.584 0.149 0.000 1.181 220 A CA 1.635 53.740 52.037 0.112 0.000 0.623 220 A CB -0.331 18.695 19.000 0.043 0.000 0.818 220 A HN 0.104 nan 8.150 nan 0.000 0.443 221 K N -0.611 119.857 120.400 0.113 0.000 2.031 221 K HA 0.032 4.211 4.320 -0.236 0.000 0.205 221 K C 2.305 179.042 176.600 0.228 0.000 1.049 221 K CA 0.920 57.303 56.287 0.159 0.000 0.939 221 K CB -0.302 32.245 32.500 0.080 0.000 0.717 221 K HN 0.388 nan 8.250 nan 0.000 0.438 222 A N 1.779 124.696 122.820 0.162 0.000 1.869 222 A HA -0.286 3.892 4.320 -0.236 0.000 0.218 222 A C 1.927 179.711 177.584 0.334 0.000 1.203 222 A CA 2.070 54.224 52.037 0.195 0.000 0.638 222 A CB -0.539 18.487 19.000 0.044 0.000 0.831 222 A HN 0.263 nan 8.150 nan 0.000 0.450 223 K N -1.937 118.713 120.400 0.416 0.000 2.009 223 K HA -0.210 3.969 4.320 -0.236 0.000 0.210 223 K C 1.992 178.735 176.600 0.238 0.000 1.049 223 K CA 1.827 58.284 56.287 0.283 0.000 0.929 223 K CB -0.536 32.084 32.500 0.199 0.000 0.714 223 K HN 0.563 nan 8.250 nan 0.000 0.440 224 Y N 2.146 122.527 120.300 0.135 0.000 2.002 224 Y HA -0.339 4.068 4.550 -0.238 0.000 0.268 224 Y C 1.855 177.829 175.900 0.124 0.000 1.177 224 Y CA 1.766 59.953 58.100 0.144 0.000 1.111 224 Y CB -0.677 37.844 38.460 0.102 0.000 0.952 224 Y HN -0.017 nan 8.280 nan 0.000 0.491 225 L N -0.415 120.805 121.223 -0.006 0.000 1.989 225 L HA -0.284 3.914 4.340 -0.236 0.000 0.211 225 L C 2.600 179.438 176.870 -0.053 0.000 1.071 225 L CA 2.005 56.768 54.840 -0.128 0.000 0.749 225 L CB -0.793 41.272 42.059 0.010 0.000 0.890 225 L HN 0.329 nan 8.230 nan 0.000 0.431 226 I N -0.540 120.059 120.570 0.048 0.000 2.208 226 I HA -0.318 3.710 4.170 -0.236 0.000 0.245 226 I C 2.900 179.038 176.117 0.035 0.000 1.097 226 I CA 1.601 62.934 61.300 0.056 0.000 1.363 226 I CB -0.373 37.687 38.000 0.100 0.000 1.051 226 I HN 0.294 nan 8.210 nan 0.000 0.413 227 S N 1.098 116.828 115.700 0.050 0.000 2.382 227 S HA -0.134 4.194 4.470 -0.236 0.000 0.228 227 S C 2.064 176.719 174.600 0.092 0.000 1.027 227 S CA 1.137 59.382 58.200 0.075 0.000 0.991 227 S CB -0.281 62.994 63.200 0.124 0.000 0.823 227 S HN 0.356 nan 8.310 nan 0.000 0.469 228 L N 0.952 122.181 121.223 0.009 0.000 2.027 228 L HA 0.015 4.214 4.340 -0.236 0.000 0.206 228 L C 3.091 179.999 176.870 0.063 0.000 1.074 228 L CA 1.225 56.066 54.840 0.002 0.000 0.745 228 L CB -0.738 41.166 42.059 -0.259 0.000 0.898 228 L HN 0.455 nan 8.230 nan 0.000 0.433 229 A N -0.084 122.746 122.820 0.018 0.000 1.972 229 A HA -0.190 3.988 4.320 -0.236 0.000 0.219 229 A C 2.240 179.836 177.584 0.020 0.000 1.169 229 A CA 1.354 53.406 52.037 0.025 0.000 0.635 229 A CB -0.468 18.541 19.000 0.014 0.000 0.810 229 A HN 0.350 nan 8.150 nan 0.000 0.446 230 R N -1.027 119.488 120.500 0.024 0.000 2.313 230 R HA -0.005 4.193 4.340 -0.236 0.000 0.199 230 R C 0.073 176.382 176.300 0.014 0.000 0.958 230 R CA 0.514 56.623 56.100 0.016 0.000 1.047 230 R CB -0.080 30.230 30.300 0.016 0.000 0.955 230 R HN 0.419 nan 8.270 nan 0.000 0.481 231 D N 0.932 121.344 120.400 0.021 0.000 2.811 231 D HA -0.199 4.299 4.640 -0.236 0.000 0.231 231 D C 0.145 176.470 176.300 0.040 0.000 1.157 231 D CA 1.101 55.105 54.000 0.007 0.000 0.716 231 D CB -0.719 40.054 40.800 -0.046 0.000 1.077 231 D HN 0.473 nan 8.370 nan 0.000 0.428 232 E N -1.307 118.934 120.200 0.069 0.000 2.389 232 E HA -0.014 4.194 4.350 -0.236 0.000 0.199 232 E C 0.554 177.208 176.600 0.090 0.000 0.978 232 E CA -0.421 56.012 56.400 0.056 0.000 0.912 232 E CB 0.354 30.071 29.700 0.029 0.000 0.907 232 E HN 0.499 nan 8.360 nan 0.000 0.494 233 Y N 1.938 122.249 120.300 0.019 0.000 2.802 233 Y HA -0.115 4.294 4.550 -0.234 0.000 0.333 233 Y C 0.321 176.245 175.900 0.039 0.000 1.244 233 Y CA 0.583 58.702 58.100 0.032 0.000 1.558 233 Y CB 0.223 38.706 38.460 0.039 0.000 1.233 233 Y HN -0.128 nan 8.280 nan 0.000 0.547 234 N N 3.827 122.349 118.700 -0.297 0.000 2.545 234 N HA 0.028 4.626 4.740 -0.236 0.000 0.283 234 N C -1.457 173.887 175.510 -0.276 0.000 1.596 234 N CA -0.175 52.787 53.050 -0.147 0.000 0.862 234 N CB 0.137 38.583 38.487 -0.068 0.000 1.422 234 N HN 0.589 nan 8.380 nan 0.000 0.489 235 E N 1.762 121.596 120.200 -0.610 0.000 2.480 235 E HA 0.095 4.303 4.350 -0.236 0.000 0.258 235 E C -2.057 174.456 176.600 -0.144 0.000 0.984 235 E CA -0.962 55.203 56.400 -0.392 0.000 0.930 235 E CB 0.426 29.855 29.700 -0.452 0.000 0.936 235 E HN 0.342 nan 8.360 nan 0.000 0.466 236 P HA 0.185 nan 4.420 nan 0.000 0.276 236 P C -0.088 177.195 177.300 -0.029 0.000 1.244 236 P CA -0.632 62.443 63.100 -0.041 0.000 0.801 236 P CB 0.662 32.343 31.700 -0.032 0.000 1.006 237 I N 2.694 123.268 120.570 0.006 0.000 2.471 237 I HA 0.032 4.061 4.170 -0.236 0.000 0.294 237 I C 1.344 177.483 176.117 0.036 0.000 1.123 237 I CA 0.477 61.797 61.300 0.033 0.000 1.336 237 I CB -0.888 37.168 38.000 0.094 0.000 1.430 237 I HN 0.242 nan 8.210 nan 0.000 0.533 238 R N 3.009 123.524 120.500 0.025 0.000 2.514 238 R HA 0.591 4.789 4.340 -0.236 0.000 0.301 238 R C -0.306 176.023 176.300 0.049 0.000 0.962 238 R CA -0.790 55.328 56.100 0.030 0.000 0.882 238 R CB 0.436 30.743 30.300 0.012 0.000 1.143 238 R HN 0.288 nan 8.270 nan 0.000 0.452 239 T N 3.503 118.087 114.554 0.049 0.000 2.866 239 T HA 0.004 4.213 4.350 -0.236 0.000 0.293 239 T C 0.313 175.044 174.700 0.052 0.000 1.005 239 T CA 0.259 62.392 62.100 0.054 0.000 1.162 239 T CB 0.070 68.965 68.868 0.044 0.000 0.968 239 T HN 0.299 nan 8.240 nan 0.000 0.530 240 R N 2.109 122.646 120.500 0.062 0.000 2.490 240 R HA 0.460 4.658 4.340 -0.236 0.000 0.278 240 R C -0.681 175.654 176.300 0.060 0.000 1.069 240 R CA -0.568 55.569 56.100 0.061 0.000 1.080 240 R CB 0.881 31.225 30.300 0.073 0.000 1.030 240 R HN 0.339 nan 8.270 nan 0.000 0.491 241 V N 3.514 123.468 119.914 0.066 0.000 2.407 241 V HA 0.216 4.194 4.120 -0.236 0.000 0.291 241 V C 0.058 176.219 176.094 0.113 0.000 1.018 241 V CA -0.987 61.361 62.300 0.081 0.000 0.842 241 V CB 1.343 33.214 31.823 0.081 0.000 0.996 241 V HN 0.611 nan 8.190 nan 0.000 0.426 242 R N 3.338 123.916 120.500 0.130 0.000 2.504 242 R HA 0.047 4.245 4.340 -0.236 0.000 0.291 242 R C 0.897 177.386 176.300 0.315 0.000 0.974 242 R CA 0.801 57.014 56.100 0.188 0.000 1.077 242 R CB 0.128 30.528 30.300 0.167 0.000 0.926 242 R HN 0.653 nan 8.270 nan 0.000 0.407 243 K N 0.668 121.185 120.400 0.195 0.000 2.334 243 K HA 0.115 4.293 4.320 -0.236 0.000 0.195 243 K C -0.262 176.239 176.600 -0.164 0.000 1.045 243 K CA 0.748 57.061 56.287 0.043 0.000 1.004 243 K CB 0.464 32.952 32.500 -0.020 0.000 0.837 243 K HN 0.737 nan 8.250 nan 0.000 0.510 244 S N -0.090 115.661 115.700 0.086 0.000 2.536 244 S HA 0.535 4.863 4.470 -0.236 0.000 0.271 244 S C -0.924 173.866 174.600 0.318 0.000 1.134 244 S CA -1.075 57.177 58.200 0.086 0.000 0.897 244 S CB 1.606 64.801 63.200 -0.009 0.000 1.094 244 S HN -0.066 nan 8.310 nan 0.000 0.473 245 I N 1.800 122.633 120.570 0.438 0.000 2.498 245 I HA 0.776 4.804 4.170 -0.236 0.000 0.290 245 I C 0.438 176.738 176.117 0.304 0.000 1.032 245 I CA -0.406 61.093 61.300 0.330 0.000 1.073 245 I CB 1.545 39.723 38.000 0.298 0.000 1.251 245 I HN 1.065 nan 8.210 nan 0.000 0.426 246 G N 4.553 113.480 108.800 0.210 0.000 2.684 246 G HA2 0.738 4.556 3.960 -0.236 0.000 0.290 246 G HA3 0.738 4.556 3.960 -0.236 0.000 0.290 246 G C -1.747 173.244 174.900 0.151 0.000 1.425 246 G CA -0.642 44.558 45.100 0.167 0.000 0.822 246 G HN 0.518 nan 8.290 nan 0.000 0.482 247 R N -0.475 120.104 120.500 0.131 0.000 2.548 247 R HA 0.715 4.913 4.340 -0.236 0.000 0.280 247 R C -1.982 174.376 176.300 0.098 0.000 1.061 247 R CA -0.690 55.487 56.100 0.128 0.000 0.915 247 R CB 1.390 31.788 30.300 0.163 0.000 1.210 247 R HN 0.752 nan 8.270 nan 0.000 0.442 248 I N 4.962 125.583 120.570 0.085 0.000 2.619 248 I HA 0.697 4.725 4.170 -0.236 0.000 0.292 248 I C -1.258 174.901 176.117 0.070 0.000 1.100 248 I CA -1.016 60.323 61.300 0.066 0.000 1.043 248 I CB 2.131 40.155 38.000 0.041 0.000 1.239 248 I HN 0.604 nan 8.210 nan 0.000 0.420 249 V N 2.254 122.209 119.914 0.067 0.000 2.823 249 V HA 0.632 4.610 4.120 -0.236 0.000 0.312 249 V C -0.141 175.948 176.094 -0.009 0.000 1.072 249 V CA -0.395 61.947 62.300 0.071 0.000 0.937 249 V CB 1.480 33.403 31.823 0.166 0.000 1.013 249 V HN 0.731 nan 8.190 nan 0.000 0.430 250 T N 5.392 119.933 114.554 -0.021 0.000 2.897 250 T HA 0.498 4.706 4.350 -0.236 0.000 0.294 250 T C 0.107 174.668 174.700 -0.232 0.000 1.004 250 T CA -0.124 61.920 62.100 -0.094 0.000 1.106 250 T CB 0.718 69.556 68.868 -0.049 0.000 0.949 250 T HN 0.714 nan 8.240 nan 0.000 0.520 251 M N 2.433 121.782 119.600 -0.418 0.000 2.274 251 M HA 0.282 4.620 4.480 -0.236 0.000 0.344 251 M C 1.475 177.621 176.300 -0.257 0.000 1.161 251 M CA -0.744 54.103 55.300 -0.755 0.000 1.126 251 M CB 0.832 32.896 32.600 -0.893 0.000 1.522 251 M HN 0.428 nan 8.290 nan 0.000 0.461 252 K N 1.476 121.828 120.400 -0.081 0.000 2.173 252 K HA -0.129 4.049 4.320 -0.236 0.000 0.207 252 K C 0.127 176.751 176.600 0.040 0.000 1.046 252 K CA 1.502 57.827 56.287 0.062 0.000 0.929 252 K CB 0.083 32.678 32.500 0.159 0.000 0.720 252 K HN 0.701 nan 8.250 nan 0.000 0.453 253 R N -1.412 119.083 120.500 -0.008 0.000 2.690 253 R HA 0.297 4.496 4.340 -0.236 0.000 0.269 253 R C -1.260 175.017 176.300 -0.038 0.000 1.037 253 R CA -0.945 55.159 56.100 0.006 0.000 0.877 253 R CB 0.383 30.704 30.300 0.035 0.000 1.255 253 R HN -0.240 nan 8.270 nan 0.000 0.467 254 N N 0.573 119.260 118.700 -0.022 0.000 2.479 254 N HA 0.165 4.763 4.740 -0.236 0.000 0.257 254 N C -0.789 174.706 175.510 -0.026 0.000 1.232 254 N CA 0.115 53.144 53.050 -0.035 0.000 0.920 254 N CB 1.419 39.895 38.487 -0.018 0.000 1.105 254 N HN 0.553 nan 8.380 nan 0.000 0.444 255 S N -0.028 115.653 115.700 -0.032 0.000 2.541 255 S HA 0.386 4.714 4.470 -0.236 0.000 0.271 255 S C 0.005 174.598 174.600 -0.011 0.000 1.133 255 S CA -0.724 57.468 58.200 -0.013 0.000 0.876 255 S CB 1.179 64.377 63.200 -0.003 0.000 1.105 255 S HN 0.529 nan 8.310 nan 0.000 0.470 256 R N 1.700 122.199 120.500 -0.002 0.000 2.468 256 R HA 0.213 4.411 4.340 -0.236 0.000 0.280 256 R C -0.375 175.928 176.300 0.006 0.000 0.963 256 R CA -0.101 55.999 56.100 0.000 0.000 1.083 256 R CB 0.077 30.378 30.300 0.002 0.000 1.200 256 R HN 0.496 nan 8.270 nan 0.000 0.541 257 N N 1.228 119.934 118.700 0.009 0.000 2.485 257 N HA 0.031 4.630 4.740 -0.236 0.000 0.243 257 N C 0.886 176.405 175.510 0.015 0.000 0.987 257 N CA -0.194 52.865 53.050 0.015 0.000 0.940 257 N CB 0.968 39.466 38.487 0.019 0.000 1.122 257 N HN -0.040 nan 8.380 nan 0.000 0.509 258 L N 3.169 124.400 121.223 0.013 0.000 2.054 258 L HA -0.266 3.932 4.340 -0.236 0.000 0.220 258 L C 1.680 178.549 176.870 -0.003 0.000 1.081 258 L CA 1.897 56.742 54.840 0.007 0.000 0.780 258 L CB -0.171 41.901 42.059 0.022 0.000 0.893 258 L HN 0.637 nan 8.230 nan 0.000 0.438 259 E N -0.770 119.437 120.200 0.012 0.000 2.150 259 E HA -0.252 3.956 4.350 -0.236 0.000 0.193 259 E C 2.037 178.643 176.600 0.010 0.000 0.985 259 E CA 1.368 57.776 56.400 0.013 0.000 0.814 259 E CB -0.364 29.351 29.700 0.025 0.000 0.752 259 E HN 0.732 nan 8.360 nan 0.000 0.466 260 E N 0.564 120.783 120.200 0.032 0.000 2.170 260 E HA -0.025 4.183 4.350 -0.236 0.000 0.191 260 E C 2.087 178.772 176.600 0.142 0.000 0.981 260 E CA 0.251 56.695 56.400 0.074 0.000 0.830 260 E CB 0.131 29.875 29.700 0.075 0.000 0.775 260 E HN 0.188 nan 8.360 nan 0.000 0.470 261 I N 0.634 121.254 120.570 0.084 0.000 2.406 261 I HA -0.182 3.846 4.170 -0.236 0.000 0.249 261 I C 2.250 178.379 176.117 0.021 0.000 1.122 261 I CA 0.694 62.056 61.300 0.104 0.000 1.431 261 I CB -0.187 37.820 38.000 0.012 0.000 1.087 261 I HN -0.001 nan 8.210 nan 0.000 0.424 262 K N 0.996 121.292 120.400 -0.174 0.000 2.059 262 K HA -0.192 3.987 4.320 -0.236 0.000 0.212 262 K C -0.430 175.747 176.600 -0.705 0.000 1.050 262 K CA 1.931 57.853 56.287 -0.609 0.000 0.927 262 K CB -1.377 30.738 32.500 -0.641 0.000 0.714 262 K HN 0.236 nan 8.250 nan 0.000 0.447 263 P HA -0.196 nan 4.420 nan 0.000 0.216 263 P C 0.852 178.031 177.300 -0.203 0.000 1.154 263 P CA 1.458 64.421 63.100 -0.228 0.000 0.865 263 P CB -0.055 31.471 31.700 -0.290 0.000 0.789 264 Y N -1.186 119.065 120.300 -0.081 0.000 2.163 264 Y HA -0.131 4.277 4.550 -0.237 0.000 0.288 264 Y C 2.358 178.250 175.900 -0.014 0.000 1.136 264 Y CA 0.837 58.921 58.100 -0.026 0.000 1.147 264 Y CB -1.436 37.006 38.460 -0.030 0.000 0.987 264 Y HN -0.139 nan 8.280 nan 0.000 0.509 265 L N -0.909 120.353 121.223 0.065 0.000 2.042 265 L HA -0.220 3.979 4.340 -0.236 0.000 0.210 265 L C 1.877 178.861 176.870 0.189 0.000 1.076 265 L CA 1.812 56.680 54.840 0.046 0.000 0.749 265 L CB -0.852 41.162 42.059 -0.075 0.000 0.893 265 L HN 0.070 nan 8.230 nan 0.000 0.432 266 F N -0.211 119.832 119.950 0.154 0.000 2.259 266 F HA -0.027 4.358 4.527 -0.237 0.000 0.298 266 F C 2.744 178.640 175.800 0.159 0.000 1.088 266 F CA 1.038 59.165 58.000 0.212 0.000 1.358 266 F CB -1.078 38.174 39.000 0.419 0.000 1.040 266 F HN 0.115 nan 8.300 nan 0.000 0.505 267 R N 0.236 120.915 120.500 0.299 0.000 2.081 267 R HA -0.098 4.100 4.340 -0.236 0.000 0.235 267 R C 2.375 178.785 176.300 0.184 0.000 1.131 267 R CA 1.243 57.460 56.100 0.195 0.000 0.960 267 R CB -0.407 29.963 30.300 0.116 0.000 0.856 267 R HN 0.209 nan 8.270 nan 0.000 0.436 268 A N 0.642 123.573 122.820 0.185 0.000 1.933 268 A HA -0.139 4.039 4.320 -0.236 0.000 0.218 268 A C 2.062 179.775 177.584 0.216 0.000 1.175 268 A CA 1.250 53.393 52.037 0.177 0.000 0.628 268 A CB -0.406 18.683 19.000 0.147 0.000 0.814 268 A HN 0.288 nan 8.150 nan 0.000 0.444 269 I N -0.604 120.087 120.570 0.201 0.000 2.202 269 I HA -0.199 3.829 4.170 -0.236 0.000 0.242 269 I C 2.536 178.763 176.117 0.184 0.000 1.091 269 I CA 1.242 62.664 61.300 0.204 0.000 1.368 269 I CB -0.316 37.611 38.000 -0.122 0.000 1.058 269 I HN 0.231 nan 8.210 nan 0.000 0.410 270 E N 0.863 121.144 120.200 0.136 0.000 2.058 270 E HA -0.252 3.957 4.350 -0.236 0.000 0.194 270 E C 2.116 178.852 176.600 0.227 0.000 0.997 270 E CA 1.559 58.067 56.400 0.180 0.000 0.801 270 E CB -0.182 29.635 29.700 0.196 0.000 0.746 270 E HN 0.565 nan 8.360 nan 0.000 0.450 271 E N 0.128 120.454 120.200 0.211 0.000 2.046 271 E HA -0.071 4.137 4.350 -0.236 0.000 0.190 271 E C 2.246 179.017 176.600 0.285 0.000 0.982 271 E CA 1.050 57.586 56.400 0.227 0.000 0.800 271 E CB 0.002 29.801 29.700 0.165 0.000 0.756 271 E HN 0.045 nan 8.360 nan 0.000 0.449 272 S N 0.438 116.313 115.700 0.292 0.000 2.359 272 S HA -0.216 4.112 4.470 -0.236 0.000 0.224 272 S C 1.821 176.531 174.600 0.184 0.000 1.035 272 S CA 1.226 59.619 58.200 0.322 0.000 1.018 272 S CB -0.450 63.104 63.200 0.590 0.000 0.876 272 S HN 0.317 nan 8.310 nan 0.000 0.448 273 Y N 0.365 120.692 120.300 0.046 0.000 2.242 273 Y HA -0.179 4.230 4.550 -0.236 0.000 0.291 273 Y C 2.330 178.204 175.900 -0.045 0.000 1.137 273 Y CA 1.526 59.539 58.100 -0.144 0.000 1.181 273 Y CB -0.380 37.980 38.460 -0.165 0.000 0.989 273 Y HN 0.353 nan 8.280 nan 0.000 0.527 274 Y N 1.051 121.431 120.300 0.134 0.000 2.165 274 Y HA -0.249 4.158 4.550 -0.238 0.000 0.286 274 Y C 1.870 177.774 175.900 0.008 0.000 1.155 274 Y CA 1.995 60.138 58.100 0.073 0.000 1.164 274 Y CB -0.327 38.176 38.460 0.073 0.000 0.978 274 Y HN -0.046 nan 8.280 nan 0.000 0.513 275 K N 0.103 120.481 120.400 -0.037 0.000 2.486 275 K HA 0.002 4.180 4.320 -0.236 0.000 0.194 275 K C 1.865 178.341 176.600 -0.207 0.000 1.033 275 K CA 0.658 56.861 56.287 -0.140 0.000 1.004 275 K CB -0.048 32.497 32.500 0.075 0.000 0.798 275 K HN 0.381 nan 8.250 nan 0.000 0.495 276 L N 0.900 121.964 121.223 -0.265 0.000 2.056 276 L HA -0.127 4.071 4.340 -0.236 0.000 0.207 276 L C 0.193 176.824 176.870 -0.399 0.000 1.078 276 L CA 0.561 55.154 54.840 -0.412 0.000 0.749 276 L CB -0.460 41.237 42.059 -0.604 0.000 0.901 276 L HN 0.308 nan 8.230 nan 0.000 0.433 277 D N 0.748 120.942 120.400 -0.343 0.000 3.478 277 D HA -0.226 4.272 4.640 -0.236 0.000 0.219 277 D C 0.622 176.776 176.300 -0.244 0.000 1.143 277 D CA 0.650 54.478 54.000 -0.287 0.000 1.047 277 D CB -0.111 40.515 40.800 -0.289 0.000 0.820 277 D HN 0.303 nan 8.370 nan 0.000 0.393 278 K N -0.268 120.013 120.400 -0.197 0.000 3.300 278 K HA -0.252 3.926 4.320 -0.236 0.000 0.378 278 K C 0.633 177.117 176.600 -0.192 0.000 0.579 278 K CA 1.427 57.621 56.287 -0.155 0.000 1.666 278 K CB -1.268 31.152 32.500 -0.133 0.000 1.092 278 K HN 0.608 nan 8.250 nan 0.000 0.451 279 R N 1.691 122.006 120.500 -0.308 0.000 2.489 279 R HA 0.169 4.367 4.340 -0.236 0.000 0.287 279 R C 0.404 176.512 176.300 -0.320 0.000 1.053 279 R CA 0.069 55.935 56.100 -0.390 0.000 1.036 279 R CB 0.278 30.083 30.300 -0.825 0.000 0.966 279 R HN 0.076 nan 8.270 nan 0.000 0.432 280 I N 6.012 126.511 120.570 -0.120 0.000 2.312 280 I HA 0.285 4.313 4.170 -0.236 0.000 0.290 280 I C -2.098 174.112 176.117 0.156 0.000 1.008 280 I CA -3.130 58.148 61.300 -0.037 0.000 1.226 280 I CB 1.092 39.104 38.000 0.021 0.000 1.371 280 I HN 0.358 nan 8.210 nan 0.000 0.468 281 P HA 0.346 nan 4.420 nan 0.000 0.284 281 P C -0.178 177.236 177.300 0.189 0.000 1.253 281 P CA -0.507 62.777 63.100 0.307 0.000 0.800 281 P CB 1.750 33.663 31.700 0.355 0.000 0.961 282 K N 0.896 121.391 120.400 0.158 0.000 2.352 282 K HA 0.323 4.501 4.320 -0.236 0.000 0.194 282 K C 0.700 177.427 176.600 0.212 0.000 1.038 282 K CA 0.198 56.577 56.287 0.153 0.000 1.023 282 K CB 0.545 33.108 32.500 0.105 0.000 0.840 282 K HN 0.516 nan 8.250 nan 0.000 0.519 283 A N 1.348 124.280 122.820 0.187 0.000 2.350 283 A HA 0.663 4.841 4.320 -0.236 0.000 0.324 283 A C -1.269 176.443 177.584 0.213 0.000 1.118 283 A CA -0.650 51.491 52.037 0.174 0.000 0.783 283 A CB 0.886 19.965 19.000 0.131 0.000 1.236 283 A HN 0.223 nan 8.150 nan 0.000 0.457 284 I N 1.894 122.516 120.570 0.085 0.000 2.582 284 I HA 0.498 4.526 4.170 -0.236 0.000 0.292 284 I C -1.433 174.515 176.117 -0.281 0.000 1.066 284 I CA -0.448 60.816 61.300 -0.061 0.000 1.053 284 I CB 1.565 39.603 38.000 0.064 0.000 1.241 284 I HN 0.746 nan 8.210 nan 0.000 0.421 285 H N 6.223 125.186 119.070 -0.178 0.000 2.589 285 H HA 0.379 4.793 4.556 -0.236 0.000 0.351 285 H C -1.063 174.185 175.328 -0.134 0.000 1.074 285 H CA -0.601 55.380 56.048 -0.111 0.000 1.203 285 H CB 2.587 32.295 29.762 -0.091 0.000 1.558 285 H HN 0.271 nan 8.280 nan 0.000 0.522 286 V N 4.538 124.454 119.914 0.004 0.000 2.406 286 V HA 0.106 4.084 4.120 -0.236 0.000 0.272 286 V C 0.243 176.355 176.094 0.028 0.000 1.043 286 V CA -0.542 61.760 62.300 0.003 0.000 0.915 286 V CB 1.332 33.163 31.823 0.013 0.000 0.988 286 V HN 0.414 nan 8.190 nan 0.000 0.466 287 V N 4.669 124.591 119.914 0.015 0.000 2.398 287 V HA 0.774 4.752 4.120 -0.236 0.000 0.286 287 V C 0.352 176.449 176.094 0.005 0.000 1.026 287 V CA -0.474 61.833 62.300 0.012 0.000 0.868 287 V CB 1.480 33.303 31.823 0.002 0.000 0.982 287 V HN 0.952 nan 8.190 nan 0.000 0.443 288 A N 4.756 127.577 122.820 0.002 0.000 2.318 288 A HA 0.815 4.993 4.320 -0.236 0.000 0.317 288 A C -0.696 176.883 177.584 -0.009 0.000 1.159 288 A CA -0.546 51.487 52.037 -0.006 0.000 0.799 288 A CB 1.472 20.469 19.000 -0.006 0.000 1.194 288 A HN 0.629 nan 8.150 nan 0.000 0.479 289 V N 3.088 122.993 119.914 -0.015 0.000 2.465 289 V HA 0.437 4.415 4.120 -0.236 0.000 0.279 289 V C 1.041 177.124 176.094 -0.018 0.000 1.045 289 V CA 0.070 62.361 62.300 -0.014 0.000 0.938 289 V CB 1.168 32.983 31.823 -0.014 0.000 0.986 289 V HN 1.096 nan 8.190 nan 0.000 0.467 290 T N 1.100 115.646 114.554 -0.013 0.000 2.814 290 T HA 0.286 4.494 4.350 -0.236 0.000 0.284 290 T C 1.065 175.759 174.700 -0.011 0.000 0.998 290 T CA -0.444 61.648 62.100 -0.013 0.000 0.935 290 T CB 0.884 69.747 68.868 -0.009 0.000 1.167 290 T HN 0.630 nan 8.240 nan 0.000 0.545 291 E N 0.949 121.143 120.200 -0.010 0.000 2.097 291 E HA -0.181 4.027 4.350 -0.236 0.000 0.196 291 E C 1.229 177.829 176.600 -0.001 0.000 1.000 291 E CA 1.747 58.144 56.400 -0.005 0.000 0.804 291 E CB -0.208 29.489 29.700 -0.005 0.000 0.740 291 E HN 0.833 nan 8.360 nan 0.000 0.454 292 D N -0.388 120.011 120.400 -0.003 0.000 2.336 292 D HA 0.012 4.510 4.640 -0.236 0.000 0.228 292 D C 0.728 177.028 176.300 -0.001 0.000 1.120 292 D CA -0.045 53.954 54.000 -0.001 0.000 0.839 292 D CB -0.240 40.558 40.800 -0.003 0.000 0.932 292 D HN 0.151 nan 8.370 nan 0.000 0.509 293 L N -1.212 120.010 121.223 -0.001 0.000 4.696 293 L HA -0.245 3.953 4.340 -0.236 0.000 0.425 293 L C -0.112 176.756 176.870 -0.004 0.000 1.115 293 L CA 0.429 55.268 54.840 -0.002 0.000 0.996 293 L CB -1.558 40.502 42.059 0.002 0.000 2.077 293 L HN 0.156 nan 8.230 nan 0.000 0.792 294 D N 0.864 121.261 120.400 -0.005 0.000 2.443 294 D HA 0.338 4.836 4.640 -0.236 0.000 0.239 294 D C 0.237 176.533 176.300 -0.007 0.000 1.136 294 D CA 0.183 54.179 54.000 -0.007 0.000 0.879 294 D CB 0.594 41.390 40.800 -0.006 0.000 1.195 294 D HN 0.169 nan 8.370 nan 0.000 0.443 295 I N 3.440 124.005 120.570 -0.009 0.000 2.321 295 I HA 0.235 4.263 4.170 -0.236 0.000 0.291 295 I C -0.357 175.755 176.117 -0.008 0.000 0.998 295 I CA -0.863 60.431 61.300 -0.009 0.000 1.227 295 I CB 1.410 39.403 38.000 -0.012 0.000 1.368 295 I HN 0.034 nan 8.210 nan 0.000 0.466 296 V N 5.072 124.983 119.914 -0.005 0.000 2.680 296 V HA 0.588 4.567 4.120 -0.236 0.000 0.309 296 V C -0.138 175.961 176.094 0.008 0.000 1.052 296 V CA -0.424 61.877 62.300 0.000 0.000 0.908 296 V CB 2.088 33.912 31.823 0.001 0.000 1.001 296 V HN 0.866 nan 8.190 nan 0.000 0.431 297 S N 5.164 120.875 115.700 0.019 0.000 2.540 297 S HA 0.775 5.103 4.470 -0.236 0.000 0.275 297 S C -1.267 173.373 174.600 0.067 0.000 1.123 297 S CA -1.013 57.214 58.200 0.044 0.000 0.907 297 S CB 2.404 65.632 63.200 0.047 0.000 1.081 297 S HN 0.541 nan 8.310 nan 0.000 0.476 298 R N 1.646 122.186 120.500 0.067 0.000 2.480 298 R HA 0.745 4.943 4.340 -0.236 0.000 0.306 298 R C 0.169 176.471 176.300 0.003 0.000 0.958 298 R CA -0.362 55.763 56.100 0.041 0.000 0.861 298 R CB 1.425 31.731 30.300 0.011 0.000 1.171 298 R HN 0.973 nan 8.270 nan 0.000 0.445 299 G N 0.932 109.682 108.800 -0.084 0.000 2.630 299 G HA2 0.724 4.542 3.960 -0.236 0.000 0.296 299 G HA3 0.724 4.542 3.960 -0.236 0.000 0.296 299 G C -1.223 173.423 174.900 -0.423 0.000 1.285 299 G CA -0.542 44.212 45.100 -0.575 0.000 0.958 299 G HN 0.344 nan 8.290 nan 0.000 0.479 300 R N -0.530 119.694 120.500 -0.459 0.000 2.584 300 R HA 0.535 4.733 4.340 -0.236 0.000 0.276 300 R C -1.495 174.689 176.300 -0.193 0.000 1.046 300 R CA -0.479 55.443 56.100 -0.296 0.000 0.906 300 R CB 2.074 32.189 30.300 -0.309 0.000 1.215 300 R HN 0.505 nan 8.270 nan 0.000 0.449 301 T N 4.747 119.196 114.554 -0.175 0.000 2.788 301 T HA 0.392 4.601 4.350 -0.236 0.000 0.296 301 T C -0.607 174.026 174.700 -0.111 0.000 1.009 301 T CA -0.261 61.819 62.100 -0.034 0.000 0.949 301 T CB 0.008 68.867 68.868 -0.015 0.000 0.946 301 T HN 0.223 nan 8.240 nan 0.000 0.453 302 F N 3.901 123.778 119.950 -0.121 0.000 2.406 302 F HA 0.307 4.692 4.527 -0.237 0.000 0.327 302 F C -1.155 174.495 175.800 -0.249 0.000 1.153 302 F CA -2.016 55.837 58.000 -0.245 0.000 1.218 302 F CB 0.104 38.858 39.000 -0.410 0.000 1.215 302 F HN 0.361 nan 8.300 nan 0.000 0.570 303 P HA -0.140 nan 4.420 nan 0.000 0.202 303 P C 0.319 177.607 177.300 -0.020 0.000 1.171 303 P CA 1.408 64.483 63.100 -0.043 0.000 0.925 303 P CB -0.399 31.308 31.700 0.011 0.000 0.760 304 H N -0.386 118.769 119.070 0.141 0.000 2.889 304 H HA 0.123 4.537 4.556 -0.236 0.000 0.383 304 H C 0.730 176.117 175.328 0.099 0.000 1.433 304 H CA -0.094 56.016 56.048 0.103 0.000 1.461 304 H CB -0.788 29.021 29.762 0.078 0.000 1.475 304 H HN 0.111 nan 8.280 nan 0.000 0.611 305 G N -0.255 108.709 108.800 0.274 0.000 2.594 305 G HA2 0.374 4.192 3.960 -0.236 0.000 0.243 305 G HA3 0.374 4.192 3.960 -0.236 0.000 0.243 305 G C -0.095 174.906 174.900 0.170 0.000 1.229 305 G CA -0.719 44.487 45.100 0.176 0.000 0.843 305 G HN 0.608 nan 8.290 nan 0.000 0.578 306 I N 1.079 121.682 120.570 0.055 0.000 2.336 306 I HA 0.227 4.255 4.170 -0.236 0.000 0.292 306 I C 0.853 177.024 176.117 0.089 0.000 0.991 306 I CA -0.477 60.792 61.300 -0.051 0.000 1.227 306 I CB 1.707 39.684 38.000 -0.038 0.000 1.366 306 I HN 0.552 nan 8.210 nan 0.000 0.466 307 S N 4.666 120.390 115.700 0.040 0.000 2.652 307 S HA 0.277 4.605 4.470 -0.236 0.000 0.270 307 S C 0.921 175.481 174.600 -0.068 0.000 1.243 307 S CA -0.693 57.543 58.200 0.060 0.000 0.999 307 S CB 1.736 64.919 63.200 -0.029 0.000 0.973 307 S HN 0.710 nan 8.310 nan 0.000 0.544 308 K N 0.540 120.620 120.400 -0.533 0.000 2.063 308 K HA -0.149 4.029 4.320 -0.236 0.000 0.208 308 K C 1.894 178.398 176.600 -0.161 0.000 1.048 308 K CA 1.711 57.478 56.287 -0.867 0.000 0.928 308 K CB -0.301 31.566 32.500 -1.055 0.000 0.713 308 K HN 0.715 nan 8.250 nan 0.000 0.442 309 E N -0.402 119.755 120.200 -0.072 0.000 2.038 309 E HA -0.148 4.060 4.350 -0.236 0.000 0.195 309 E C 1.849 178.481 176.600 0.053 0.000 1.000 309 E CA 2.058 58.474 56.400 0.026 0.000 0.803 309 E CB -0.249 29.428 29.700 -0.038 0.000 0.750 309 E HN 0.292 nan 8.360 nan 0.000 0.448 310 T N 0.255 114.811 114.554 0.003 0.000 2.833 310 T HA -0.139 4.069 4.350 -0.236 0.000 0.269 310 T C 1.815 176.553 174.700 0.064 0.000 1.054 310 T CA 1.098 63.199 62.100 0.002 0.000 1.135 310 T CB -0.316 68.469 68.868 -0.138 0.000 0.869 310 T HN 0.278 nan 8.240 nan 0.000 0.466 311 A N 0.568 123.443 122.820 0.092 0.000 1.877 311 A HA -0.073 4.105 4.320 -0.236 0.000 0.216 311 A C 2.008 179.673 177.584 0.134 0.000 1.186 311 A CA 1.302 53.463 52.037 0.206 0.000 0.620 311 A CB -1.052 18.142 19.000 0.323 0.000 0.822 311 A HN 0.493 nan 8.150 nan 0.000 0.443 312 Y N 1.121 121.453 120.300 0.054 0.000 2.097 312 Y HA -0.236 4.173 4.550 -0.236 0.000 0.282 312 Y C 3.135 179.068 175.900 0.055 0.000 1.152 312 Y CA 1.990 60.067 58.100 -0.039 0.000 1.136 312 Y CB -0.544 37.742 38.460 -0.290 0.000 0.975 312 Y HN 0.314 nan 8.280 nan 0.000 0.498 313 S N -0.583 115.240 115.700 0.206 0.000 2.355 313 S HA -0.206 4.122 4.470 -0.236 0.000 0.222 313 S C 1.908 176.627 174.600 0.199 0.000 1.031 313 S CA 1.438 59.743 58.200 0.175 0.000 0.993 313 S CB -0.355 62.924 63.200 0.131 0.000 0.859 313 S HN 0.365 nan 8.310 nan 0.000 0.453 314 E N 1.937 122.268 120.200 0.219 0.000 2.106 314 E HA -0.112 4.096 4.350 -0.236 0.000 0.192 314 E C 2.215 178.927 176.600 0.188 0.000 0.984 314 E CA 1.378 57.923 56.400 0.242 0.000 0.806 314 E CB -0.352 29.577 29.700 0.381 0.000 0.750 314 E HN 0.553 nan 8.360 nan 0.000 0.458 315 S N -0.830 114.987 115.700 0.196 0.000 2.356 315 S HA -0.140 4.188 4.470 -0.236 0.000 0.223 315 S C 2.167 176.873 174.600 0.178 0.000 1.032 315 S CA 1.268 59.567 58.200 0.166 0.000 1.005 315 S CB -0.793 62.523 63.200 0.193 0.000 0.867 315 S HN 0.120 nan 8.310 nan 0.000 0.449 316 V N 2.570 122.638 119.914 0.256 0.000 2.332 316 V HA -0.204 3.774 4.120 -0.236 0.000 0.248 316 V C 2.744 178.922 176.094 0.140 0.000 1.055 316 V CA 2.235 64.671 62.300 0.226 0.000 1.038 316 V CB -0.763 31.244 31.823 0.307 0.000 0.651 316 V HN 0.533 nan 8.190 nan 0.000 0.450 317 K N -0.283 120.195 120.400 0.132 0.000 2.026 317 K HA -0.122 4.056 4.320 -0.236 0.000 0.208 317 K C 2.076 178.714 176.600 0.064 0.000 1.048 317 K CA 1.397 57.738 56.287 0.090 0.000 0.929 317 K CB -0.317 32.236 32.500 0.089 0.000 0.713 317 K HN 0.366 nan 8.250 nan 0.000 0.439 318 L N 0.663 121.924 121.223 0.064 0.000 2.093 318 L HA -0.168 4.030 4.340 -0.236 0.000 0.208 318 L C 2.426 179.317 176.870 0.034 0.000 1.085 318 L CA 0.444 55.304 54.840 0.034 0.000 0.755 318 L CB -0.435 41.636 42.059 0.020 0.000 0.904 318 L HN 0.161 nan 8.230 nan 0.000 0.435 319 L N -0.187 121.065 121.223 0.048 0.000 2.046 319 L HA -0.221 3.977 4.340 -0.236 0.000 0.208 319 L C 2.563 179.453 176.870 0.033 0.000 1.077 319 L CA 1.706 56.568 54.840 0.037 0.000 0.747 319 L CB -0.564 41.518 42.059 0.040 0.000 0.896 319 L HN 0.239 nan 8.230 nan 0.000 0.432 320 Q N -0.300 119.527 119.800 0.044 0.000 2.077 320 Q HA -0.308 3.890 4.340 -0.236 0.000 0.206 320 Q C 2.288 178.303 176.000 0.026 0.000 0.989 320 Q CA 2.301 58.126 55.803 0.037 0.000 0.853 320 Q CB -0.351 28.415 28.738 0.046 0.000 0.907 320 Q HN 0.535 nan 8.270 nan 0.000 0.418 321 K N 0.637 121.052 120.400 0.024 0.000 2.211 321 K HA -0.105 4.073 4.320 -0.236 0.000 0.203 321 K C 1.881 178.488 176.600 0.012 0.000 1.050 321 K CA 0.713 57.008 56.287 0.015 0.000 0.945 321 K CB 0.054 32.560 32.500 0.009 0.000 0.732 321 K HN 0.166 nan 8.250 nan 0.000 0.451 322 I N 0.666 121.244 120.570 0.014 0.000 2.193 322 I HA -0.257 3.772 4.170 -0.236 0.000 0.240 322 I C 1.907 178.029 176.117 0.008 0.000 1.084 322 I CA 0.551 61.857 61.300 0.010 0.000 1.365 322 I CB -0.129 37.878 38.000 0.011 0.000 1.064 322 I HN 0.141 nan 8.210 nan 0.000 0.410 323 L N 0.642 121.871 121.223 0.010 0.000 2.127 323 L HA -0.211 3.987 4.340 -0.236 0.000 0.211 323 L C 2.345 179.220 176.870 0.008 0.000 1.089 323 L CA 1.790 56.635 54.840 0.008 0.000 0.757 323 L CB -0.864 41.202 42.059 0.011 0.000 0.899 323 L HN 0.267 nan 8.230 nan 0.000 0.434 324 E N -0.910 119.295 120.200 0.010 0.000 2.086 324 E HA -0.118 4.091 4.350 -0.236 0.000 0.190 324 E C 1.439 178.043 176.600 0.006 0.000 0.975 324 E CA 0.788 57.193 56.400 0.009 0.000 0.813 324 E CB 0.075 29.781 29.700 0.011 0.000 0.768 324 E HN 0.558 nan 8.360 nan 0.000 0.457 325 E N 0.348 120.551 120.200 0.005 0.000 2.463 325 E HA 0.038 4.246 4.350 -0.236 0.000 0.193 325 E C -0.252 176.350 176.600 0.002 0.000 1.041 325 E CA -0.000 56.402 56.400 0.003 0.000 0.879 325 E CB 0.520 30.221 29.700 0.003 0.000 0.997 325 E HN 0.001 nan 8.360 nan 0.000 0.478 326 D N 0.530 120.931 120.400 0.003 0.000 2.936 326 D HA 0.014 4.512 4.640 -0.236 0.000 0.238 326 D C 0.106 176.406 176.300 0.001 0.000 1.248 326 D CA -0.168 53.833 54.000 0.001 0.000 0.903 326 D CB 1.535 42.336 40.800 0.001 0.000 1.544 326 D HN -0.053 nan 8.370 nan 0.000 0.543 327 E N 2.190 122.390 120.200 -0.000 0.000 2.427 327 E HA 0.042 4.250 4.350 -0.236 0.000 0.196 327 E C 0.398 176.998 176.600 -0.001 0.000 1.028 327 E CA 0.414 56.814 56.400 0.000 0.000 0.864 327 E CB 0.087 29.787 29.700 -0.000 0.000 0.813 327 E HN 0.204 nan 8.360 nan 0.000 0.514 328 R N 1.360 121.859 120.500 -0.002 0.000 2.641 328 R HA 0.214 4.412 4.340 -0.236 0.000 0.269 328 R C 0.075 176.372 176.300 -0.006 0.000 1.074 328 R CA -0.267 55.830 56.100 -0.004 0.000 1.133 328 R CB 0.565 30.862 30.300 -0.005 0.000 1.029 328 R HN 0.043 nan 8.270 nan 0.000 0.488 329 K N 1.518 121.913 120.400 -0.007 0.000 2.258 329 K HA 0.181 4.359 4.320 -0.236 0.000 0.264 329 K C 0.032 176.622 176.600 -0.017 0.000 1.007 329 K CA 0.020 56.301 56.287 -0.011 0.000 0.941 329 K CB 0.602 33.096 32.500 -0.010 0.000 0.966 329 K HN 0.367 nan 8.250 nan 0.000 0.480 330 I N 2.222 122.777 120.570 -0.025 0.000 2.359 330 I HA 0.183 4.211 4.170 -0.236 0.000 0.294 330 I C 1.402 177.484 176.117 -0.058 0.000 0.987 330 I CA -0.151 61.127 61.300 -0.036 0.000 1.225 330 I CB 1.557 39.535 38.000 -0.036 0.000 1.366 330 I HN 0.689 nan 8.210 nan 0.000 0.466 331 R N 5.657 126.123 120.500 -0.058 0.000 2.191 331 R HA 0.308 4.506 4.340 -0.236 0.000 0.196 331 R C 0.060 176.297 176.300 -0.106 0.000 0.991 331 R CA 0.152 56.210 56.100 -0.070 0.000 1.075 331 R CB 0.627 30.907 30.300 -0.033 0.000 1.040 331 R HN 0.548 nan 8.270 nan 0.000 0.526 332 R N 0.426 120.878 120.500 -0.079 0.000 2.686 332 R HA 0.424 4.622 4.340 -0.236 0.000 0.286 332 R C -1.483 174.781 176.300 -0.059 0.000 0.969 332 R CA -0.879 55.173 56.100 -0.080 0.000 0.898 332 R CB 2.246 32.522 30.300 -0.040 0.000 1.183 332 R HN 0.017 nan 8.270 nan 0.000 0.456 333 I N 0.677 121.216 120.570 -0.052 0.000 2.545 333 I HA 0.707 4.736 4.170 -0.236 0.000 0.292 333 I C -0.568 175.562 176.117 0.022 0.000 1.040 333 I CA -0.207 61.084 61.300 -0.014 0.000 1.068 333 I CB 2.202 40.195 38.000 -0.012 0.000 1.251 333 I HN 0.771 nan 8.210 nan 0.000 0.424 334 G N 4.899 113.712 108.800 0.022 0.000 2.727 334 G HA2 0.696 4.514 3.960 -0.236 0.000 0.289 334 G HA3 0.696 4.514 3.960 -0.236 0.000 0.289 334 G C -2.106 172.800 174.900 0.010 0.000 1.418 334 G CA -0.584 44.537 45.100 0.034 0.000 0.818 334 G HN 0.671 nan 8.290 nan 0.000 0.486 335 V N -0.688 119.221 119.914 -0.009 0.000 3.007 335 V HA 0.936 4.914 4.120 -0.236 0.000 0.311 335 V C -1.064 174.932 176.094 -0.164 0.000 1.120 335 V CA -1.035 61.191 62.300 -0.123 0.000 0.980 335 V CB 2.236 33.961 31.823 -0.163 0.000 1.033 335 V HN 1.030 nan 8.190 nan 0.000 0.429 336 R N 3.764 124.084 120.500 -0.300 0.000 2.533 336 R HA 0.609 4.807 4.340 -0.236 0.000 0.288 336 R C -2.200 173.911 176.300 -0.315 0.000 1.039 336 R CA -0.375 55.620 56.100 -0.175 0.000 0.909 336 R CB 1.513 31.784 30.300 -0.049 0.000 1.195 336 R HN 0.555 nan 8.270 nan 0.000 0.438 337 F N 1.970 122.002 119.950 0.137 0.000 2.470 337 F HA 0.685 5.070 4.527 -0.237 0.000 0.329 337 F C 0.404 176.209 175.800 0.008 0.000 1.072 337 F CA -0.044 58.037 58.000 0.135 0.000 0.989 337 F CB 2.303 41.416 39.000 0.188 0.000 1.193 337 F HN 0.745 nan 8.300 nan 0.000 0.481 338 S N -0.582 115.120 115.700 0.003 0.000 2.683 338 S HA 0.484 4.812 4.470 -0.236 0.000 0.269 338 S C -1.350 172.956 174.600 -0.491 0.000 1.165 338 S CA -1.476 56.401 58.200 -0.538 0.000 0.840 338 S CB 1.431 64.486 63.200 -0.242 0.000 1.169 338 S HN 0.625 nan 8.310 nan 0.000 0.490 339 K N 0.299 120.387 120.400 -0.520 0.000 3.619 339 K HA -0.137 4.041 4.320 -0.236 0.000 0.275 339 K C -1.274 175.255 176.600 -0.119 0.000 0.993 339 K CA 0.413 56.565 56.287 -0.226 0.000 0.787 339 K CB -1.976 30.487 32.500 -0.061 0.000 1.431 339 K HN 0.418 nan 8.250 nan 0.000 0.451 340 F N 1.126 121.099 119.950 0.039 0.000 2.429 340 F HA 0.266 4.650 4.527 -0.238 0.000 0.348 340 F C 1.838 177.646 175.800 0.015 0.000 1.109 340 F CA -1.023 56.986 58.000 0.014 0.000 1.232 340 F CB 0.260 39.257 39.000 -0.004 0.000 1.157 340 F HN 0.046 nan 8.300 nan 0.000 0.564 341 I N 0.000 120.696 120.570 0.211 0.000 2.984 341 I HA 0.000 4.028 4.170 -0.236 0.000 0.288 341 I CA 0.000 61.373 61.300 0.121 0.000 1.566 341 I CB 0.000 38.055 38.000 0.092 0.000 1.214 341 I HN 0.000 nan 8.210 nan 0.000 0.494