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 3nux_1_A DATA FIRST_RESID 10 DATA SEQUENCE DQQYECVAEI GEGAXGKVFK ARDLKNGGRF VALKRVRXXX XXXXXPLSTI DATA SEQUENCE REVAVLRHLE TFEHPNVVRL FDVCTXXXXX XXXKLTLVFE HVDQDLTTYL DATA SEQUENCE DKVPEPGVPT ETIKDMMFQL LRGLDFLHSH RVVHRDLKPQ NILVTSSGQI DATA SEQUENCE KLADFGLAXX XXXXXXXXXX XVTLWYRAPE VLLQSSYATP VDLWSVGCIF DATA SEQUENCE AEMFRRKPLF RGSSDVDQLG KILDVIGLPG EEDWPRDVAL PRQAFHXKSA DATA SEQUENCE QPIEKFVTDI DELGKDLLLK CLTFNPAKRI SAYSALSHPY FQ 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 10 D HA 0.000 nan 4.640 nan 0.000 0.175 10 D C 0.000 176.364 176.300 0.106 0.000 2.045 10 D CA 0.000 54.090 54.000 0.150 0.000 0.868 10 D CB 0.000 40.902 40.800 0.170 0.000 0.688 11 Q N 0.375 120.200 119.800 0.041 0.000 2.282 11 Q HA 0.008 4.350 4.340 0.003 0.000 0.205 11 Q C 0.645 176.608 176.000 -0.062 0.000 0.915 11 Q CA 0.483 56.284 55.803 -0.002 0.000 0.949 11 Q CB 0.347 29.078 28.738 -0.012 0.000 1.035 11 Q HN 0.422 nan 8.270 nan 0.000 0.484 12 Q N -0.891 118.835 119.800 -0.124 0.000 2.189 12 Q HA 0.075 4.417 4.340 0.003 0.000 0.223 12 Q C -0.851 174.783 176.000 -0.610 0.000 0.828 12 Q CA 0.024 55.598 55.803 -0.382 0.000 0.967 12 Q CB 0.737 29.156 28.738 -0.532 0.000 1.139 12 Q HN 0.100 nan 8.270 nan 0.000 0.497 13 Y N 0.311 120.623 120.300 0.021 0.000 2.442 13 Y HA 0.427 4.977 4.550 -0.000 0.000 0.344 13 Y C -0.959 174.956 175.900 0.024 0.000 0.976 13 Y CA -1.095 57.027 58.100 0.037 0.000 1.040 13 Y CB 1.927 40.422 38.460 0.058 0.000 1.228 13 Y HN -0.024 nan 8.280 nan 0.000 0.451 14 E N 2.325 122.632 120.200 0.178 0.000 2.185 14 E HA 0.443 4.795 4.350 0.003 0.000 0.261 14 E C -1.417 175.240 176.600 0.094 0.000 0.879 14 E CA -0.607 55.850 56.400 0.096 0.000 0.756 14 E CB 0.849 30.586 29.700 0.061 0.000 1.152 14 E HN 0.768 nan 8.360 nan 0.000 0.416 15 C N 4.623 123.936 119.300 0.021 0.000 2.627 15 C HA 0.088 4.550 4.460 0.003 0.000 0.404 15 C C 1.812 176.801 174.990 -0.003 0.000 1.340 15 C CA -0.463 58.541 59.018 -0.024 0.000 1.758 15 C CB -0.567 27.018 27.740 -0.258 0.000 2.501 15 C HN 0.718 nan 8.230 nan 0.000 0.588 16 V N 1.620 121.566 119.914 0.054 0.000 3.263 16 V HA 0.570 4.691 4.120 0.003 0.000 0.248 16 V C 0.740 176.858 176.094 0.040 0.000 1.145 16 V CA 1.004 63.336 62.300 0.052 0.000 1.107 16 V CB -0.623 31.256 31.823 0.094 0.000 0.797 16 V HN 0.997 nan 8.190 nan 0.000 0.467 17 A N -0.336 122.527 122.820 0.072 0.000 2.536 17 A HA 0.696 5.018 4.320 0.003 0.000 0.293 17 A C -1.224 176.510 177.584 0.251 0.000 1.119 17 A CA -0.471 51.628 52.037 0.103 0.000 0.654 17 A CB 1.228 20.253 19.000 0.042 0.000 1.291 17 A HN 0.249 nan 8.150 nan 0.000 0.439 18 E N 0.726 121.064 120.200 0.229 0.000 2.102 18 E HA 0.483 4.835 4.350 0.003 0.000 0.263 18 E C 0.076 176.713 176.600 0.062 0.000 0.894 18 E CA -0.462 56.091 56.400 0.255 0.000 0.746 18 E CB 0.701 30.547 29.700 0.243 0.000 1.129 18 E HN 0.547 nan 8.360 nan 0.000 0.416 19 I N 2.556 123.127 120.570 0.002 0.000 2.133 19 I HA -0.008 4.164 4.170 0.003 0.000 0.238 19 I C 1.264 177.335 176.117 -0.077 0.000 1.074 19 I CA 1.161 62.440 61.300 -0.035 0.000 1.342 19 I CB 0.047 38.017 38.000 -0.050 0.000 1.053 19 I HN 0.485 nan 8.210 nan 0.000 0.404 20 G N -0.346 108.368 108.800 -0.143 0.000 2.660 20 G HA2 0.549 4.511 3.960 0.003 0.000 0.290 20 G HA3 0.549 4.511 3.960 0.003 0.000 0.290 20 G C -1.747 173.040 174.900 -0.187 0.000 1.432 20 G CA -0.306 44.713 45.100 -0.135 0.000 0.807 20 G HN 0.109 nan 8.290 nan 0.000 0.485 21 E N -1.152 118.966 120.200 -0.137 0.000 2.413 21 E HA 0.666 5.018 4.350 0.003 0.000 0.277 21 E C -0.080 176.463 176.600 -0.095 0.000 0.958 21 E CA -0.130 56.189 56.400 -0.134 0.000 0.779 21 E CB 2.358 31.997 29.700 -0.101 0.000 1.278 21 E HN 1.425 nan 8.360 nan 0.000 0.456 22 G N 0.785 109.534 108.800 -0.086 0.000 2.441 22 G HA2 0.416 4.378 3.960 0.003 0.000 0.222 22 G HA3 0.416 4.378 3.960 0.003 0.000 0.222 22 G C -0.726 174.137 174.900 -0.061 0.000 1.254 22 G CA -0.218 44.842 45.100 -0.067 0.000 0.959 22 G HN 0.754 nan 8.290 nan 0.000 0.474 26 K N -1.790 118.528 120.400 -0.137 0.000 2.261 26 K HA 0.871 5.193 4.320 0.003 0.000 0.242 26 K C -1.261 175.038 176.600 -0.501 0.000 1.083 26 K CA -0.945 55.158 56.287 -0.307 0.000 0.880 26 K CB 2.053 34.337 32.500 -0.360 0.000 1.353 26 K HN 0.425 nan 8.250 nan 0.000 0.486 27 V N 1.074 120.597 119.914 -0.652 0.000 2.604 27 V HA 0.523 4.645 4.120 0.003 0.000 0.305 27 V C -1.234 174.401 176.094 -0.767 0.000 1.043 27 V CA -0.709 61.247 62.300 -0.574 0.000 0.888 27 V CB 0.852 32.503 31.823 -0.288 0.000 0.995 27 V HN 0.598 nan 8.190 nan 0.000 0.429 28 F N 1.567 121.528 119.950 0.018 0.000 2.611 28 F HA 0.616 5.145 4.527 0.003 0.000 0.324 28 F C 0.087 175.923 175.800 0.061 0.000 1.061 28 F CA -1.097 56.921 58.000 0.030 0.000 0.954 28 F CB 1.769 40.788 39.000 0.031 0.000 1.301 28 F HN 0.301 nan 8.300 nan 0.000 0.482 29 K N 1.356 121.916 120.400 0.266 0.000 2.240 29 K HA 0.830 5.152 4.320 0.003 0.000 0.271 29 K C -1.276 175.418 176.600 0.155 0.000 1.018 29 K CA -0.269 56.109 56.287 0.150 0.000 0.874 29 K CB 1.013 33.493 32.500 -0.033 0.000 1.098 29 K HN 0.830 nan 8.250 nan 0.000 0.458 30 A N 3.836 126.786 122.820 0.217 0.000 2.532 30 A HA 0.651 4.973 4.320 0.003 0.000 0.290 30 A C -1.192 176.604 177.584 0.353 0.000 1.143 30 A CA -1.001 51.191 52.037 0.257 0.000 0.728 30 A CB 1.312 20.460 19.000 0.248 0.000 1.317 30 A HN 0.666 nan 8.150 nan 0.000 0.414 31 R N 1.301 121.972 120.500 0.285 0.000 2.312 31 R HA 0.283 4.624 4.340 0.003 0.000 0.311 31 R C -1.333 175.085 176.300 0.198 0.000 1.004 31 R CA -0.467 55.755 56.100 0.203 0.000 0.902 31 R CB 1.209 31.570 30.300 0.101 0.000 1.073 31 R HN 0.720 nan 8.270 nan 0.000 0.457 32 D N 4.658 125.150 120.400 0.152 0.000 2.483 32 D HA 0.068 4.710 4.640 0.003 0.000 0.220 32 D C 1.293 177.552 176.300 -0.069 0.000 1.173 32 D CA -0.119 53.935 54.000 0.090 0.000 0.964 32 D CB 0.382 41.258 40.800 0.127 0.000 1.046 32 D HN 0.435 nan 8.370 nan 0.000 0.517 33 L N 2.436 123.584 121.223 -0.125 0.000 2.043 33 L HA -0.179 4.163 4.340 0.003 0.000 0.212 33 L C 2.370 179.158 176.870 -0.137 0.000 1.075 33 L CA 1.095 55.862 54.840 -0.122 0.000 0.752 33 L CB -0.249 41.736 42.059 -0.122 0.000 0.891 33 L HN 0.283 nan 8.230 nan 0.000 0.432 34 K N 0.339 120.623 120.400 -0.193 0.000 2.288 34 K HA -0.068 4.253 4.320 0.003 0.000 0.201 34 K C -0.040 176.484 176.600 -0.126 0.000 1.048 34 K CA 0.731 56.923 56.287 -0.159 0.000 0.956 34 K CB 0.179 32.564 32.500 -0.192 0.000 0.746 34 K HN 0.273 nan 8.250 nan 0.000 0.461 35 N N -0.268 118.358 118.700 -0.123 0.000 2.918 35 N HA 0.198 4.939 4.740 0.003 0.000 0.270 35 N C -0.627 174.826 175.510 -0.094 0.000 1.536 35 N CA 0.290 53.274 53.050 -0.109 0.000 0.877 35 N CB 1.537 39.946 38.487 -0.131 0.000 1.190 35 N HN 0.217 nan 8.380 nan 0.000 0.492 36 G N 0.418 109.166 108.800 -0.088 0.000 2.187 36 G HA2 -0.275 3.687 3.960 0.003 0.000 0.261 36 G HA3 -0.275 3.687 3.960 0.003 0.000 0.261 36 G C 0.907 175.746 174.900 -0.102 0.000 1.000 36 G CA 0.474 45.522 45.100 -0.086 0.000 0.718 36 G HN 1.036 nan 8.290 nan 0.000 0.519 37 G N -0.708 108.032 108.800 -0.100 0.000 2.249 37 G HA2 -0.163 3.799 3.960 0.003 0.000 0.273 37 G HA3 -0.163 3.799 3.960 0.003 0.000 0.273 37 G C 0.482 175.262 174.900 -0.200 0.000 1.036 37 G CA 1.388 46.414 45.100 -0.123 0.000 0.824 37 G HN 1.881 nan 8.290 nan 0.000 0.504 38 R N -1.104 119.318 120.500 -0.130 0.000 2.615 38 R HA 0.643 4.984 4.340 0.003 0.000 0.270 38 R C 0.035 176.312 176.300 -0.038 0.000 1.081 38 R CA -0.799 55.220 56.100 -0.134 0.000 1.154 38 R CB 0.768 31.061 30.300 -0.012 0.000 1.063 38 R HN 0.069 nan 8.270 nan 0.000 0.519 39 F N 1.220 121.197 119.950 0.045 0.000 2.429 39 F HA 0.295 4.823 4.527 0.002 0.000 0.348 39 F C 0.651 176.551 175.800 0.166 0.000 1.109 39 F CA -0.548 57.450 58.000 -0.003 0.000 1.232 39 F CB 1.525 40.356 39.000 -0.281 0.000 1.157 39 F HN 0.357 nan 8.300 nan 0.000 0.564 40 V N -0.141 120.032 119.914 0.431 0.000 3.181 40 V HA 0.905 5.027 4.120 0.003 0.000 0.308 40 V C -1.042 175.266 176.094 0.358 0.000 1.214 40 V CA -1.369 61.183 62.300 0.420 0.000 1.053 40 V CB 1.440 33.509 31.823 0.411 0.000 1.069 40 V HN 0.833 nan 8.190 nan 0.000 0.441 41 A N 2.203 125.194 122.820 0.284 0.000 2.285 41 A HA 0.817 5.139 4.320 0.003 0.000 0.310 41 A C -0.669 177.027 177.584 0.186 0.000 1.266 41 A CA -0.529 51.641 52.037 0.222 0.000 0.832 41 A CB 0.365 19.441 19.000 0.127 0.000 1.163 41 A HN 0.867 nan 8.150 nan 0.000 0.499 42 L N 2.190 123.507 121.223 0.157 0.000 2.275 42 L HA 0.486 4.828 4.340 0.003 0.000 0.288 42 L C 0.195 177.140 176.870 0.125 0.000 1.046 42 L CA -0.473 54.434 54.840 0.110 0.000 0.805 42 L CB 1.563 43.692 42.059 0.117 0.000 1.193 42 L HN 0.755 nan 8.230 nan 0.000 0.426 43 K N 3.663 124.123 120.400 0.100 0.000 2.358 43 K HA 0.417 4.739 4.320 0.003 0.000 0.260 43 K C -0.727 175.905 176.600 0.053 0.000 0.956 43 K CA -0.582 55.733 56.287 0.048 0.000 0.834 43 K CB 1.105 33.656 32.500 0.084 0.000 1.102 43 K HN 0.453 nan 8.250 nan 0.000 0.431 44 R N 3.435 123.969 120.500 0.057 0.000 2.471 44 R HA 0.243 4.585 4.340 0.003 0.000 0.292 44 R C -0.254 176.065 176.300 0.032 0.000 1.192 44 R CA -0.682 55.461 56.100 0.072 0.000 1.257 44 R CB 0.878 31.271 30.300 0.154 0.000 1.130 44 R HN 0.299 nan 8.270 nan 0.000 0.558 45 V N 2.370 122.292 119.914 0.014 0.000 3.546 45 V HA 0.279 4.400 4.120 0.003 0.000 0.296 45 V C 0.949 177.046 176.094 0.005 0.000 1.082 45 V CA -0.064 62.236 62.300 -0.001 0.000 1.086 45 V CB 0.682 32.500 31.823 -0.007 0.000 1.174 45 V HN 0.714 nan 8.190 nan 0.000 0.464 56 L N 0.250 121.468 121.223 -0.009 0.000 2.253 56 L HA 0.004 4.345 4.340 0.003 0.000 0.205 56 L C 2.209 179.073 176.870 -0.009 0.000 1.078 56 L CA 2.064 56.900 54.840 -0.008 0.000 0.805 56 L CB -0.771 41.283 42.059 -0.008 0.000 0.963 56 L HN 0.625 nan 8.230 nan 0.000 0.459 57 S N -2.058 113.635 115.700 -0.011 0.000 2.383 57 S HA -0.215 4.257 4.470 0.003 0.000 0.229 57 S C 1.937 176.530 174.600 -0.012 0.000 1.030 57 S CA 1.886 60.078 58.200 -0.013 0.000 1.002 57 S CB -0.963 62.227 63.200 -0.017 0.000 0.829 57 S HN 0.408 nan 8.310 nan 0.000 0.467 58 T N 2.845 117.392 114.554 -0.012 0.000 2.777 58 T HA 0.123 4.475 4.350 0.003 0.000 0.266 58 T C 1.755 176.451 174.700 -0.007 0.000 1.040 58 T CA 1.168 63.262 62.100 -0.011 0.000 1.141 58 T CB -0.339 68.522 68.868 -0.012 0.000 0.868 58 T HN 0.271 nan 8.240 nan 0.000 0.444 59 I N 1.642 122.208 120.570 -0.006 0.000 2.194 59 I HA -0.156 4.016 4.170 0.003 0.000 0.246 59 I C 2.441 178.558 176.117 0.000 0.000 1.093 59 I CA 1.567 62.865 61.300 -0.003 0.000 1.355 59 I CB -0.941 37.057 38.000 -0.003 0.000 1.046 59 I HN 0.272 nan 8.210 nan 0.000 0.413 60 R N 0.352 120.851 120.500 -0.001 0.000 2.090 60 R HA -0.099 4.242 4.340 0.003 0.000 0.228 60 R C 2.095 178.400 176.300 0.009 0.000 1.110 60 R CA 0.840 56.941 56.100 0.001 0.000 0.973 60 R CB -0.129 30.169 30.300 -0.004 0.000 0.869 60 R HN 0.493 nan 8.270 nan 0.000 0.440 61 E N 0.341 120.544 120.200 0.006 0.000 2.106 61 E HA -0.122 4.229 4.350 0.003 0.000 0.192 61 E C 2.003 178.614 176.600 0.020 0.000 0.984 61 E CA 1.120 57.527 56.400 0.011 0.000 0.806 61 E CB 0.084 29.783 29.700 -0.003 0.000 0.750 61 E HN 0.097 nan 8.360 nan 0.000 0.458 62 V N 1.445 121.366 119.914 0.011 0.000 2.427 62 V HA -0.228 3.893 4.120 0.003 0.000 0.248 62 V C 2.326 178.438 176.094 0.030 0.000 1.051 62 V CA 1.681 63.988 62.300 0.010 0.000 1.048 62 V CB -0.592 31.230 31.823 -0.002 0.000 0.666 62 V HN 0.277 nan 8.190 nan 0.000 0.456 63 A N -0.040 122.800 122.820 0.033 0.000 1.902 63 A HA -0.149 4.173 4.320 0.003 0.000 0.217 63 A C 2.392 180.034 177.584 0.097 0.000 1.181 63 A CA 2.032 54.099 52.037 0.050 0.000 0.623 63 A CB -0.656 18.360 19.000 0.026 0.000 0.818 63 A HN 0.331 nan 8.150 nan 0.000 0.443 64 V N 0.170 120.136 119.914 0.087 0.000 2.295 64 V HA -0.271 3.851 4.120 0.003 0.000 0.246 64 V C 2.570 178.763 176.094 0.166 0.000 1.049 64 V CA 1.954 64.333 62.300 0.131 0.000 1.024 64 V CB -0.809 31.069 31.823 0.091 0.000 0.648 64 V HN 0.563 nan 8.190 nan 0.000 0.447 65 L N -0.696 120.600 121.223 0.121 0.000 2.012 65 L HA -0.164 4.178 4.340 0.003 0.000 0.210 65 L C 2.945 179.889 176.870 0.123 0.000 1.073 65 L CA 1.456 56.370 54.840 0.124 0.000 0.748 65 L CB -0.568 41.529 42.059 0.063 0.000 0.891 65 L HN 0.253 nan 8.230 nan 0.000 0.431 66 R N -0.747 119.812 120.500 0.097 0.000 2.091 66 R HA -0.217 4.124 4.340 0.003 0.000 0.238 66 R C 2.168 178.552 176.300 0.141 0.000 1.136 66 R CA 1.579 57.732 56.100 0.088 0.000 0.959 66 R CB -1.091 29.251 30.300 0.071 0.000 0.856 66 R HN 0.440 nan 8.270 nan 0.000 0.437 67 H N 0.929 120.058 119.070 0.099 0.000 2.321 67 H HA 0.014 4.571 4.556 0.002 0.000 0.300 67 H C 2.044 177.534 175.328 0.270 0.000 1.087 67 H CA 1.722 57.859 56.048 0.148 0.000 1.319 67 H CB -0.282 29.557 29.762 0.128 0.000 1.379 67 H HN 0.043 nan 8.280 nan 0.000 0.501 68 L N 0.059 121.351 121.223 0.115 0.000 2.141 68 L HA -0.118 4.224 4.340 0.003 0.000 0.209 68 L C 2.523 179.593 176.870 0.334 0.000 1.094 68 L CA 1.458 56.388 54.840 0.149 0.000 0.763 68 L CB -0.447 41.701 42.059 0.149 0.000 0.908 68 L HN 0.333 nan 8.230 nan 0.000 0.437 69 E N 0.821 121.151 120.200 0.217 0.000 2.085 69 E HA -0.247 4.105 4.350 0.003 0.000 0.194 69 E C 2.094 178.772 176.600 0.129 0.000 0.994 69 E CA 2.182 58.684 56.400 0.169 0.000 0.801 69 E CB -0.410 29.352 29.700 0.103 0.000 0.743 69 E HN 0.485 nan 8.360 nan 0.000 0.453 70 T N -2.022 112.568 114.554 0.061 0.000 2.869 70 T HA -0.191 4.160 4.350 0.003 0.000 0.270 70 T C 1.651 176.255 174.700 -0.159 0.000 1.082 70 T CA 1.439 63.486 62.100 -0.090 0.000 1.123 70 T CB -0.712 68.017 68.868 -0.231 0.000 0.856 70 T HN 0.218 nan 8.240 nan 0.000 0.499 71 F N 1.628 121.554 119.950 -0.040 0.000 2.743 71 F HA 0.291 4.819 4.527 0.002 0.000 0.297 71 F C 1.023 176.774 175.800 -0.080 0.000 1.131 71 F CA -0.044 57.942 58.000 -0.024 0.000 1.426 71 F CB -0.441 38.605 39.000 0.077 0.000 1.116 71 F HN 0.213 nan 8.300 nan 0.000 0.583 72 E N 0.766 121.030 120.200 0.107 0.000 2.149 72 E HA -0.304 4.047 4.350 0.003 0.000 0.191 72 E C 0.002 176.551 176.600 -0.084 0.000 1.384 72 E CA -0.005 56.410 56.400 0.024 0.000 0.698 72 E CB -1.819 27.892 29.700 0.018 0.000 1.086 72 E HN 0.421 nan 8.360 nan 0.000 0.338 73 H N 1.650 120.520 119.070 -0.332 0.000 3.004 73 H HA 0.003 4.561 4.556 0.003 0.000 0.316 73 H C -1.076 174.087 175.328 -0.274 0.000 1.014 73 H CA -1.226 54.507 56.048 -0.526 0.000 1.454 73 H CB 1.100 30.084 29.762 -1.297 0.000 1.472 73 H HN 0.106 nan 8.280 nan 0.000 0.571 74 P HA -0.163 nan 4.420 nan 0.000 0.218 74 P C 0.032 177.316 177.300 -0.025 0.000 1.146 74 P CA 1.394 64.385 63.100 -0.182 0.000 0.813 74 P CB 0.292 31.848 31.700 -0.240 0.000 0.778 75 N N -0.327 118.476 118.700 0.172 0.000 2.295 75 N HA 0.158 4.900 4.740 0.003 0.000 0.221 75 N C -0.123 175.433 175.510 0.077 0.000 1.129 75 N CA -0.366 52.768 53.050 0.140 0.000 0.836 75 N CB 0.469 39.040 38.487 0.139 0.000 1.040 75 N HN 0.114 nan 8.380 nan 0.000 0.494 76 V N -2.896 117.073 119.914 0.091 0.000 3.007 76 V HA 0.591 4.713 4.120 0.003 0.000 0.311 76 V C 0.250 176.415 176.094 0.119 0.000 1.120 76 V CA -1.343 61.029 62.300 0.121 0.000 0.980 76 V CB 1.373 33.307 31.823 0.186 0.000 1.033 76 V HN -0.104 nan 8.190 nan 0.000 0.429 77 V N 1.324 121.314 119.914 0.127 0.000 2.585 77 V HA 0.483 4.605 4.120 0.003 0.000 0.296 77 V C 0.727 176.870 176.094 0.081 0.000 1.035 77 V CA -0.563 61.765 62.300 0.048 0.000 1.084 77 V CB -0.039 31.754 31.823 -0.050 0.000 0.953 77 V HN 0.962 nan 8.190 nan 0.000 0.483 78 R N 3.002 123.482 120.500 -0.034 0.000 2.623 78 R HA 0.271 4.613 4.340 0.003 0.000 0.271 78 R C -0.367 175.809 176.300 -0.207 0.000 1.043 78 R CA -0.469 55.570 56.100 -0.102 0.000 1.083 78 R CB 0.618 30.818 30.300 -0.166 0.000 0.974 78 R HN 0.802 nan 8.270 nan 0.000 0.436 79 L N 4.320 125.475 121.223 -0.113 0.000 2.272 79 L HA 0.242 4.584 4.340 0.003 0.000 0.284 79 L C 0.132 176.920 176.870 -0.137 0.000 1.045 79 L CA 0.073 54.742 54.840 -0.284 0.000 0.842 79 L CB 0.379 42.296 42.059 -0.236 0.000 1.224 79 L HN 0.430 nan 8.230 nan 0.000 0.430 80 F N 1.805 121.682 119.950 -0.121 0.000 2.367 80 F HA 0.234 4.762 4.527 0.002 0.000 0.298 80 F C 0.835 176.598 175.800 -0.061 0.000 1.094 80 F CA -0.028 57.945 58.000 -0.045 0.000 1.409 80 F CB -0.294 38.721 39.000 0.026 0.000 1.064 80 F HN 0.631 nan 8.300 nan 0.000 0.528 81 D N -2.068 118.343 120.400 0.018 0.000 2.783 81 D HA 0.377 5.018 4.640 0.003 0.000 0.253 81 D C -1.826 174.398 176.300 -0.127 0.000 1.206 81 D CA -0.311 53.684 54.000 -0.010 0.000 0.740 81 D CB 1.439 42.303 40.800 0.107 0.000 1.313 81 D HN -0.290 nan 8.370 nan 0.000 0.427 82 V N 1.400 121.270 119.914 -0.074 0.000 2.483 82 V HA 0.448 4.570 4.120 0.003 0.000 0.297 82 V C -0.349 175.728 176.094 -0.028 0.000 1.027 82 V CA -0.742 61.507 62.300 -0.085 0.000 0.855 82 V CB 1.486 33.263 31.823 -0.076 0.000 0.995 82 V HN 0.821 nan 8.190 nan 0.000 0.424 83 C N 3.979 123.264 119.300 -0.025 0.000 2.273 83 C HA 0.586 5.048 4.460 0.003 0.000 0.328 83 C C 1.213 176.208 174.990 0.008 0.000 1.275 83 C CA -0.453 58.573 59.018 0.013 0.000 1.704 83 C CB 0.413 28.174 27.740 0.035 0.000 2.326 83 C HN 0.931 nan 8.230 nan 0.000 0.517 94 L N 1.871 123.100 121.223 0.011 0.000 2.381 94 L HA 0.547 4.889 4.340 0.003 0.000 0.274 94 L C -1.659 175.212 176.870 0.003 0.000 0.988 94 L CA 0.076 54.917 54.840 0.003 0.000 0.824 94 L CB 2.244 44.301 42.059 -0.004 0.000 1.263 94 L HN 0.125 nan 8.230 nan 0.000 0.410 95 T N 6.307 120.856 114.554 -0.009 0.000 2.791 95 T HA 0.576 4.928 4.350 0.003 0.000 0.288 95 T C -0.522 174.130 174.700 -0.080 0.000 0.999 95 T CA -0.273 61.813 62.100 -0.024 0.000 0.952 95 T CB 0.519 69.375 68.868 -0.020 0.000 0.938 95 T HN 0.414 nan 8.240 nan 0.000 0.444 96 L N 3.718 124.888 121.223 -0.089 0.000 2.307 96 L HA 0.666 5.008 4.340 0.003 0.000 0.284 96 L C -0.431 176.264 176.870 -0.292 0.000 1.023 96 L CA -1.153 53.545 54.840 -0.236 0.000 0.810 96 L CB 1.651 43.587 42.059 -0.204 0.000 1.231 96 L HN 0.289 nan 8.230 nan 0.000 0.423 97 V N 3.620 123.272 119.914 -0.436 0.000 2.384 97 V HA 0.464 4.586 4.120 0.003 0.000 0.287 97 V C -0.385 175.464 176.094 -0.408 0.000 1.020 97 V CA -0.335 61.779 62.300 -0.309 0.000 0.850 97 V CB 1.215 32.866 31.823 -0.286 0.000 0.987 97 V HN 0.410 nan 8.190 nan 0.000 0.436 98 F N 1.834 121.698 119.950 -0.144 0.000 2.556 98 F HA 0.523 5.052 4.527 0.003 0.000 0.327 98 F C 0.712 176.291 175.800 -0.368 0.000 1.059 98 F CA -1.075 56.737 58.000 -0.313 0.000 0.953 98 F CB 1.352 40.211 39.000 -0.236 0.000 1.227 98 F HN 0.612 nan 8.300 nan 0.000 0.478 99 E N -0.317 119.575 120.200 -0.515 0.000 2.398 99 E HA 0.095 4.447 4.350 0.003 0.000 0.263 99 E C -1.191 175.454 176.600 0.075 0.000 1.046 99 E CA -0.433 55.809 56.400 -0.264 0.000 0.908 99 E CB 0.731 30.252 29.700 -0.298 0.000 0.963 99 E HN 0.693 nan 8.360 nan 0.000 0.431 100 H N 1.314 120.469 119.070 0.143 0.000 2.467 100 H HA 0.412 4.970 4.556 0.002 0.000 0.331 100 H C -1.229 174.158 175.328 0.098 0.000 1.120 100 H CA -0.783 55.336 56.048 0.119 0.000 1.270 100 H CB 1.199 31.076 29.762 0.193 0.000 1.466 100 H HN 0.296 nan 8.280 nan 0.000 0.504 101 V N 5.272 124.983 119.914 -0.338 0.000 2.540 101 V HA 0.054 4.176 4.120 0.003 0.000 0.302 101 V C 0.333 176.301 176.094 -0.210 0.000 1.035 101 V CA -0.711 61.511 62.300 -0.130 0.000 0.873 101 V CB 1.756 33.506 31.823 -0.121 0.000 0.992 101 V HN 0.933 nan 8.190 nan 0.000 0.428 102 D N 2.211 122.655 120.400 0.072 0.000 2.158 102 D HA -0.119 4.522 4.640 0.003 0.000 0.197 102 D C 0.916 177.235 176.300 0.031 0.000 0.995 102 D CA 1.599 55.676 54.000 0.128 0.000 0.846 102 D CB 0.280 41.169 40.800 0.148 0.000 0.941 102 D HN 0.846 nan 8.370 nan 0.000 0.456 103 Q N -0.121 119.678 119.800 -0.001 0.000 2.553 103 Q HA 0.428 4.770 4.340 0.003 0.000 0.293 103 Q C -1.635 174.353 176.000 -0.020 0.000 1.038 103 Q CA -1.036 54.768 55.803 0.002 0.000 0.777 103 Q CB 1.949 30.721 28.738 0.056 0.000 1.487 103 Q HN -0.078 nan 8.270 nan 0.000 0.426 104 D N 0.271 120.667 120.400 -0.007 0.000 2.442 104 D HA 0.175 4.817 4.640 0.003 0.000 0.254 104 D C 0.622 176.941 176.300 0.032 0.000 1.069 104 D CA -0.907 53.084 54.000 -0.017 0.000 1.017 104 D CB 0.796 41.576 40.800 -0.034 0.000 1.172 104 D HN 0.506 nan 8.370 nan 0.000 0.561 105 L N -0.104 121.125 121.223 0.010 0.000 2.131 105 L HA -0.096 4.246 4.340 0.003 0.000 0.210 105 L C 1.789 178.734 176.870 0.126 0.000 1.092 105 L CA 2.042 56.918 54.840 0.060 0.000 0.759 105 L CB -0.962 41.097 42.059 0.000 0.000 0.903 105 L HN 0.593 nan 8.230 nan 0.000 0.435 106 T N -1.313 113.285 114.554 0.074 0.000 2.701 106 T HA -0.152 4.200 4.350 0.003 0.000 0.263 106 T C 1.716 176.464 174.700 0.080 0.000 1.040 106 T CA 1.936 64.083 62.100 0.080 0.000 1.147 106 T CB -0.530 68.376 68.868 0.063 0.000 0.865 106 T HN 0.404 nan 8.240 nan 0.000 0.426 107 T N 1.268 115.865 114.554 0.073 0.000 2.699 107 T HA -0.170 4.182 4.350 0.003 0.000 0.268 107 T C 1.642 176.386 174.700 0.073 0.000 1.036 107 T CA 1.570 63.707 62.100 0.062 0.000 1.147 107 T CB -0.604 68.299 68.868 0.058 0.000 0.862 107 T HN 0.486 nan 8.240 nan 0.000 0.446 108 Y N 1.806 122.108 120.300 0.003 0.000 2.165 108 Y HA -0.096 4.456 4.550 0.003 0.000 0.286 108 Y C 1.975 177.878 175.900 0.005 0.000 1.155 108 Y CA 1.171 59.273 58.100 0.003 0.000 1.164 108 Y CB -0.477 37.981 38.460 -0.002 0.000 0.978 108 Y HN 0.147 nan 8.280 nan 0.000 0.513 109 L N -0.451 120.753 121.223 -0.032 0.000 2.156 109 L HA -0.149 4.193 4.340 0.003 0.000 0.208 109 L C 1.987 178.793 176.870 -0.106 0.000 1.095 109 L CA 1.181 55.959 54.840 -0.104 0.000 0.770 109 L CB -0.621 41.462 42.059 0.040 0.000 0.914 109 L HN 0.176 nan 8.230 nan 0.000 0.439 110 D N 0.822 121.193 120.400 -0.049 0.000 2.084 110 D HA -0.155 4.487 4.640 0.003 0.000 0.194 110 D C 2.035 178.295 176.300 -0.067 0.000 0.990 110 D CA 1.341 55.321 54.000 -0.034 0.000 0.826 110 D CB -0.020 40.780 40.800 -0.000 0.000 0.971 110 D HN 0.218 nan 8.370 nan 0.000 0.453 111 K N 0.241 120.587 120.400 -0.091 0.000 2.486 111 K HA 0.063 4.385 4.320 0.003 0.000 0.194 111 K C 0.452 176.959 176.600 -0.156 0.000 1.033 111 K CA -0.155 56.074 56.287 -0.096 0.000 1.004 111 K CB 0.595 33.059 32.500 -0.061 0.000 0.798 111 K HN -0.020 nan 8.250 nan 0.000 0.495 112 V N 3.378 123.139 119.914 -0.255 0.000 2.529 112 V HA 0.057 4.179 4.120 0.003 0.000 0.292 112 V C -2.247 173.761 176.094 -0.144 0.000 1.028 112 V CA -1.803 60.326 62.300 -0.285 0.000 1.074 112 V CB 0.637 32.214 31.823 -0.411 0.000 0.958 112 V HN 0.077 nan 8.190 nan 0.000 0.481 113 P HA 0.173 nan 4.420 nan 0.000 0.272 113 P C -0.483 176.791 177.300 -0.044 0.000 1.223 113 P CA -0.302 62.764 63.100 -0.056 0.000 0.784 113 P CB 0.384 32.061 31.700 -0.038 0.000 0.923 114 E N 2.684 122.867 120.200 -0.028 0.000 2.422 114 E HA 0.016 4.367 4.350 0.003 0.000 0.260 114 E C -1.371 175.223 176.600 -0.010 0.000 1.108 114 E CA -1.006 55.383 56.400 -0.018 0.000 0.943 114 E CB -0.398 29.295 29.700 -0.012 0.000 0.961 114 E HN 0.411 nan 8.360 nan 0.000 0.443 115 P HA 0.169 nan 4.420 nan 0.000 0.256 115 P C 0.274 177.578 177.300 0.006 0.000 1.384 115 P CA 0.314 63.416 63.100 0.003 0.000 0.879 115 P CB 0.513 32.219 31.700 0.010 0.000 1.403 116 G N -0.773 108.024 108.800 -0.007 0.000 2.240 116 G HA2 -0.020 3.942 3.960 0.003 0.000 0.199 116 G HA3 -0.020 3.942 3.960 0.003 0.000 0.199 116 G C -1.633 173.256 174.900 -0.019 0.000 1.342 116 G CA -0.506 44.587 45.100 -0.012 0.000 1.145 116 G HN -0.042 nan 8.290 nan 0.000 0.477 117 V N 2.416 122.327 119.914 -0.004 0.000 2.427 117 V HA 0.515 4.636 4.120 0.003 0.000 0.286 117 V C -1.922 174.197 176.094 0.041 0.000 1.034 117 V CA -1.119 61.192 62.300 0.019 0.000 0.893 117 V CB 1.391 33.235 31.823 0.035 0.000 0.982 117 V HN 0.542 nan 8.190 nan 0.000 0.452 118 P HA 0.028 nan 4.420 nan 0.000 0.258 118 P C 1.212 178.559 177.300 0.078 0.000 1.187 118 P CA 0.480 63.620 63.100 0.066 0.000 0.767 118 P CB 0.348 32.087 31.700 0.066 0.000 0.770 119 T N 2.088 116.704 114.554 0.105 0.000 2.701 119 T HA -0.234 4.118 4.350 0.003 0.000 0.265 119 T C 1.386 176.164 174.700 0.131 0.000 1.032 119 T CA 1.579 63.773 62.100 0.157 0.000 1.158 119 T CB -0.291 68.675 68.868 0.163 0.000 0.854 119 T HN 0.496 nan 8.240 nan 0.000 0.463 120 E N 0.132 120.382 120.200 0.083 0.000 2.285 120 E HA 0.021 4.373 4.350 0.003 0.000 0.194 120 E C 2.378 179.018 176.600 0.066 0.000 0.997 120 E CA 0.660 57.094 56.400 0.058 0.000 0.845 120 E CB -0.457 29.260 29.700 0.029 0.000 0.782 120 E HN 0.466 nan 8.360 nan 0.000 0.491 121 T N 1.356 115.954 114.554 0.073 0.000 2.904 121 T HA 0.038 4.389 4.350 0.003 0.000 0.267 121 T C 2.054 176.801 174.700 0.078 0.000 1.059 121 T CA 0.416 62.560 62.100 0.073 0.000 1.137 121 T CB -0.000 68.931 68.868 0.105 0.000 0.879 121 T HN 0.094 nan 8.240 nan 0.000 0.467 122 I N 1.019 121.637 120.570 0.081 0.000 2.113 122 I HA -0.171 4.001 4.170 0.003 0.000 0.238 122 I C 2.643 178.899 176.117 0.231 0.000 1.070 122 I CA 1.315 62.663 61.300 0.080 0.000 1.332 122 I CB -0.345 37.611 38.000 -0.074 0.000 1.044 122 I HN 0.159 nan 8.210 nan 0.000 0.402 123 K N 0.881 121.459 120.400 0.296 0.000 2.074 123 K HA -0.311 4.010 4.320 0.003 0.000 0.209 123 K C 1.735 178.535 176.600 0.333 0.000 1.048 123 K CA 2.500 59.001 56.287 0.357 0.000 0.926 123 K CB -0.194 32.317 32.500 0.019 0.000 0.713 123 K HN 0.264 nan 8.250 nan 0.000 0.444 124 D N -0.112 120.393 120.400 0.175 0.000 2.097 124 D HA -0.122 4.520 4.640 0.003 0.000 0.197 124 D C 2.043 178.425 176.300 0.137 0.000 0.984 124 D CA 1.455 55.533 54.000 0.130 0.000 0.826 124 D CB 0.088 40.923 40.800 0.059 0.000 0.973 124 D HN 0.212 nan 8.370 nan 0.000 0.460 125 M N -0.606 119.047 119.600 0.088 0.000 2.159 125 M HA -0.133 4.349 4.480 0.003 0.000 0.263 125 M C 2.083 178.415 176.300 0.053 0.000 1.063 125 M CA 0.880 56.197 55.300 0.027 0.000 1.110 125 M CB -0.218 32.362 32.600 -0.033 0.000 1.374 125 M HN 0.178 nan 8.290 nan 0.000 0.411 126 M N -0.540 119.142 119.600 0.138 0.000 2.117 126 M HA -0.178 4.304 4.480 0.003 0.000 0.262 126 M C 2.212 178.563 176.300 0.085 0.000 1.065 126 M CA 1.767 57.141 55.300 0.123 0.000 1.114 126 M CB -1.166 31.546 32.600 0.187 0.000 1.361 126 M HN 0.211 nan 8.290 nan 0.000 0.408 127 F N 1.488 121.389 119.950 -0.082 0.000 2.102 127 F HA -0.229 4.300 4.527 0.003 0.000 0.298 127 F C 2.437 178.086 175.800 -0.252 0.000 1.105 127 F CA 1.734 59.468 58.000 -0.443 0.000 1.239 127 F CB -0.447 38.257 39.000 -0.494 0.000 0.991 127 F HN 0.258 nan 8.300 nan 0.000 0.474 128 Q N -0.383 119.386 119.800 -0.052 0.000 2.181 128 Q HA -0.219 4.122 4.340 0.003 0.000 0.205 128 Q C 2.157 178.067 176.000 -0.151 0.000 0.980 128 Q CA 1.643 57.386 55.803 -0.101 0.000 0.862 128 Q CB -0.498 28.225 28.738 -0.025 0.000 0.905 128 Q HN 0.454 nan 8.270 nan 0.000 0.429 129 L N 0.490 121.632 121.223 -0.136 0.000 2.027 129 L HA -0.140 4.202 4.340 0.003 0.000 0.206 129 L C 1.913 178.655 176.870 -0.213 0.000 1.074 129 L CA 1.580 56.332 54.840 -0.147 0.000 0.745 129 L CB -0.306 41.688 42.059 -0.108 0.000 0.898 129 L HN 0.164 nan 8.230 nan 0.000 0.433 130 L N -1.023 120.039 121.223 -0.268 0.000 2.141 130 L HA -0.125 4.217 4.340 0.003 0.000 0.209 130 L C 2.762 179.414 176.870 -0.363 0.000 1.094 130 L CA 0.843 55.496 54.840 -0.312 0.000 0.763 130 L CB -0.470 41.386 42.059 -0.339 0.000 0.908 130 L HN 0.243 nan 8.230 nan 0.000 0.437 131 R N -0.100 120.146 120.500 -0.425 0.000 2.066 131 R HA -0.089 4.253 4.340 0.003 0.000 0.232 131 R C 2.350 178.489 176.300 -0.268 0.000 1.131 131 R CA 1.339 57.252 56.100 -0.311 0.000 0.955 131 R CB -0.613 29.534 30.300 -0.255 0.000 0.851 131 R HN 0.403 nan 8.270 nan 0.000 0.432 132 G N 1.015 109.647 108.800 -0.280 0.000 2.422 132 G HA2 -0.234 3.728 3.960 0.003 0.000 0.218 132 G HA3 -0.234 3.728 3.960 0.003 0.000 0.218 132 G C 1.291 175.987 174.900 -0.341 0.000 1.146 132 G CA 0.270 45.127 45.100 -0.405 0.000 0.769 132 G HN 0.107 nan 8.290 nan 0.000 0.547 133 L N 0.941 121.959 121.223 -0.342 0.000 2.027 133 L HA 0.056 4.398 4.340 0.003 0.000 0.206 133 L C 2.303 178.840 176.870 -0.555 0.000 1.074 133 L CA 2.219 56.779 54.840 -0.466 0.000 0.745 133 L CB -0.650 41.145 42.059 -0.439 0.000 0.898 133 L HN 0.290 nan 8.230 nan 0.000 0.433 134 D N -1.622 118.568 120.400 -0.350 0.000 2.178 134 D HA -0.294 4.348 4.640 0.003 0.000 0.201 134 D C 2.124 178.350 176.300 -0.124 0.000 0.980 134 D CA 0.995 54.883 54.000 -0.187 0.000 0.842 134 D CB -0.169 40.595 40.800 -0.060 0.000 0.948 134 D HN 0.308 nan 8.370 nan 0.000 0.472 135 F N 0.829 120.594 119.950 -0.309 0.000 2.102 135 F HA -0.092 4.436 4.527 0.002 0.000 0.298 135 F C 1.759 177.471 175.800 -0.146 0.000 1.105 135 F CA 1.348 59.188 58.000 -0.268 0.000 1.239 135 F CB -0.401 38.209 39.000 -0.651 0.000 0.991 135 F HN 0.006 nan 8.300 nan 0.000 0.474 136 L N -0.593 120.353 121.223 -0.462 0.000 2.056 136 L HA -0.219 4.123 4.340 0.003 0.000 0.207 136 L C 2.610 179.376 176.870 -0.174 0.000 1.078 136 L CA 1.648 56.221 54.840 -0.446 0.000 0.749 136 L CB -1.152 40.694 42.059 -0.356 0.000 0.901 136 L HN 0.246 nan 8.230 nan 0.000 0.433 137 H N -0.515 118.416 119.070 -0.231 0.000 2.353 137 H HA -0.145 4.412 4.556 0.003 0.000 0.300 137 H C 2.588 177.787 175.328 -0.215 0.000 1.090 137 H CA 1.258 57.203 56.048 -0.172 0.000 1.327 137 H CB 0.119 29.812 29.762 -0.115 0.000 1.383 137 H HN 0.417 nan 8.280 nan 0.000 0.508 138 S N 0.512 116.122 115.700 -0.149 0.000 2.400 138 S HA -0.188 4.284 4.470 0.003 0.000 0.232 138 S C 1.386 175.691 174.600 -0.492 0.000 1.025 138 S CA 1.193 59.201 58.200 -0.320 0.000 0.993 138 S CB -0.272 62.702 63.200 -0.377 0.000 0.808 138 S HN 0.552 nan 8.310 nan 0.000 0.478 139 H N 1.374 120.257 119.070 -0.311 0.000 2.519 139 H HA 0.352 4.910 4.556 0.003 0.000 0.289 139 H C 0.130 175.350 175.328 -0.180 0.000 1.040 139 H CA -0.043 55.831 56.048 -0.289 0.000 1.165 139 H CB 0.035 29.502 29.762 -0.491 0.000 1.462 139 H HN 0.318 nan 8.280 nan 0.000 0.555 140 R N 0.182 120.625 120.500 -0.095 0.000 3.416 140 R HA -0.123 4.218 4.340 0.003 0.000 0.263 140 R C -0.807 175.467 176.300 -0.044 0.000 1.053 140 R CA 0.193 56.250 56.100 -0.072 0.000 0.705 140 R CB -2.185 28.078 30.300 -0.062 0.000 1.124 140 R HN 0.009 nan 8.270 nan 0.000 0.444 141 V N 0.933 120.827 119.914 -0.032 0.000 2.555 141 V HA 0.411 4.533 4.120 0.003 0.000 0.302 141 V C 0.432 176.545 176.094 0.032 0.000 1.038 141 V CA -0.693 61.603 62.300 -0.007 0.000 0.887 141 V CB 2.418 34.228 31.823 -0.023 0.000 0.991 141 V HN 0.011 nan 8.190 nan 0.000 0.434 142 V N 4.522 124.455 119.914 0.032 0.000 2.334 142 V HA 0.268 4.390 4.120 0.003 0.000 0.281 142 V C 1.112 177.281 176.094 0.125 0.000 1.016 142 V CA -0.389 61.952 62.300 0.069 0.000 0.832 142 V CB 0.898 32.730 31.823 0.016 0.000 0.999 142 V HN 0.988 nan 8.190 nan 0.000 0.439 143 H N 5.309 124.419 119.070 0.066 0.000 2.289 143 H HA -0.166 4.392 4.556 0.003 0.000 0.294 143 H C 1.801 177.176 175.328 0.079 0.000 1.095 143 H CA 2.672 58.764 56.048 0.072 0.000 1.256 143 H CB 0.317 30.091 29.762 0.020 0.000 1.359 143 H HN 0.756 nan 8.280 nan 0.000 0.487 144 R N -1.285 119.408 120.500 0.320 0.000 3.769 144 R HA -0.206 4.136 4.340 0.003 0.000 0.443 144 R C -0.157 176.278 176.300 0.224 0.000 0.647 144 R CA 1.500 57.731 56.100 0.218 0.000 1.563 144 R CB -1.507 28.872 30.300 0.132 0.000 2.174 144 R HN 0.398 nan 8.270 nan 0.000 0.403 145 D N 0.281 120.902 120.400 0.369 0.000 2.952 145 D HA 0.208 4.850 4.640 0.003 0.000 0.373 145 D C -1.111 175.175 176.300 -0.024 0.000 1.360 145 D CA -0.421 53.695 54.000 0.194 0.000 0.788 145 D CB 0.468 41.376 40.800 0.180 0.000 1.192 145 D HN 0.041 nan 8.370 nan 0.000 0.462 146 L N 2.173 123.209 121.223 -0.313 0.000 2.410 146 L HA 0.387 4.729 4.340 0.003 0.000 0.273 146 L C -0.208 176.454 176.870 -0.347 0.000 1.152 146 L CA 0.740 55.222 54.840 -0.596 0.000 0.855 146 L CB 0.011 41.783 42.059 -0.479 0.000 1.129 146 L HN 0.273 nan 8.230 nan 0.000 0.463 147 K N 2.588 122.743 120.400 -0.409 0.000 2.660 147 K HA 0.367 4.688 4.320 0.003 0.000 0.285 147 K C -2.810 173.543 176.600 -0.413 0.000 0.997 147 K CA -1.412 54.496 56.287 -0.631 0.000 0.861 147 K CB 0.593 32.750 32.500 -0.572 0.000 1.469 147 K HN 0.068 nan 8.250 nan 0.000 0.395 148 P HA -0.239 nan 4.420 nan 0.000 0.218 148 P C 0.662 177.893 177.300 -0.115 0.000 1.150 148 P CA 1.542 64.533 63.100 -0.181 0.000 0.841 148 P CB 0.145 31.789 31.700 -0.093 0.000 0.784 149 Q N -1.039 118.688 119.800 -0.121 0.000 2.369 149 Q HA -0.089 4.253 4.340 0.003 0.000 0.206 149 Q C 0.810 176.763 176.000 -0.079 0.000 0.963 149 Q CA 1.230 56.987 55.803 -0.076 0.000 0.894 149 Q CB -0.779 27.920 28.738 -0.065 0.000 0.965 149 Q HN 0.506 nan 8.270 nan 0.000 0.475 150 N N -0.930 117.718 118.700 -0.086 0.000 2.291 150 N HA 0.180 4.922 4.740 0.003 0.000 0.244 150 N C -0.680 174.808 175.510 -0.036 0.000 1.216 150 N CA -0.053 52.969 53.050 -0.046 0.000 0.879 150 N CB 0.488 38.993 38.487 0.030 0.000 1.167 150 N HN 0.028 nan 8.380 nan 0.000 0.515 151 I N 1.609 122.134 120.570 -0.075 0.000 2.359 151 I HA 0.288 4.460 4.170 0.003 0.000 0.284 151 I C -0.631 175.442 176.117 -0.072 0.000 1.018 151 I CA -0.773 60.482 61.300 -0.076 0.000 1.173 151 I CB 1.107 39.045 38.000 -0.103 0.000 1.326 151 I HN -0.015 nan 8.210 nan 0.000 0.462 152 L N 6.993 128.175 121.223 -0.069 0.000 2.292 152 L HA 0.473 4.815 4.340 0.003 0.000 0.284 152 L C -0.270 176.553 176.870 -0.079 0.000 1.065 152 L CA -0.872 53.922 54.840 -0.076 0.000 0.806 152 L CB 1.298 43.303 42.059 -0.090 0.000 1.175 152 L HN 0.219 nan 8.230 nan 0.000 0.431 153 V N 1.890 121.755 119.914 -0.082 0.000 2.370 153 V HA 0.241 4.363 4.120 0.003 0.000 0.279 153 V C 0.534 176.594 176.094 -0.056 0.000 1.029 153 V CA -0.366 61.867 62.300 -0.112 0.000 0.870 153 V CB 1.293 32.993 31.823 -0.205 0.000 0.984 153 V HN 0.801 nan 8.190 nan 0.000 0.451 154 T N 2.882 117.410 114.554 -0.043 0.000 2.849 154 T HA 0.145 4.497 4.350 0.003 0.000 0.284 154 T C 1.547 176.257 174.700 0.017 0.000 1.004 154 T CA 0.304 62.404 62.100 -0.000 0.000 1.021 154 T CB 1.121 69.994 68.868 0.008 0.000 1.013 154 T HN 1.026 nan 8.240 nan 0.000 0.527 155 S N 1.426 117.155 115.700 0.048 0.000 2.441 155 S HA -0.133 4.338 4.470 0.003 0.000 0.242 155 S C 1.648 176.274 174.600 0.044 0.000 1.018 155 S CA 1.483 59.717 58.200 0.058 0.000 0.988 155 S CB -0.557 62.687 63.200 0.073 0.000 0.778 155 S HN 0.745 nan 8.310 nan 0.000 0.498 156 S N -0.152 115.566 115.700 0.029 0.000 2.614 156 S HA 0.570 5.042 4.470 0.003 0.000 0.230 156 S C 1.294 175.896 174.600 0.003 0.000 0.952 156 S CA 0.020 58.233 58.200 0.021 0.000 0.949 156 S CB -0.197 63.014 63.200 0.020 0.000 0.786 156 S HN 1.400 nan 8.310 nan 0.000 0.478 157 G N 0.929 109.720 108.800 -0.015 0.000 2.143 157 G HA2 -0.308 3.654 3.960 0.003 0.000 0.248 157 G HA3 -0.308 3.654 3.960 0.003 0.000 0.248 157 G C -0.185 174.669 174.900 -0.077 0.000 0.991 157 G CA 0.269 45.333 45.100 -0.060 0.000 0.689 157 G HN 0.680 nan 8.290 nan 0.000 0.522 158 Q N -0.056 119.712 119.800 -0.053 0.000 2.261 158 Q HA 0.573 4.915 4.340 0.003 0.000 0.252 158 Q C 0.426 176.387 176.000 -0.065 0.000 0.915 158 Q CA -0.880 54.895 55.803 -0.046 0.000 0.915 158 Q CB 0.494 29.219 28.738 -0.022 0.000 1.204 158 Q HN 0.219 nan 8.270 nan 0.000 0.421 159 I N 3.748 124.281 120.570 -0.063 0.000 2.395 159 I HA 0.286 4.458 4.170 0.003 0.000 0.289 159 I C -0.253 175.837 176.117 -0.044 0.000 1.023 159 I CA 0.083 61.341 61.300 -0.071 0.000 1.350 159 I CB 0.995 38.950 38.000 -0.075 0.000 1.409 159 I HN 0.619 nan 8.210 nan 0.000 0.507 160 K N 6.652 127.027 120.400 -0.042 0.000 2.565 160 K HA 0.513 4.835 4.320 0.003 0.000 0.249 160 K C -1.040 175.558 176.600 -0.004 0.000 0.958 160 K CA -0.665 55.613 56.287 -0.014 0.000 0.806 160 K CB 2.499 34.993 32.500 -0.009 0.000 1.194 160 K HN 0.417 nan 8.250 nan 0.000 0.434 161 L N 2.415 123.654 121.223 0.026 0.000 2.397 161 L HA 0.581 4.922 4.340 0.003 0.000 0.271 161 L C 0.251 177.265 176.870 0.239 0.000 1.148 161 L CA -0.205 54.688 54.840 0.089 0.000 0.825 161 L CB 1.067 43.135 42.059 0.015 0.000 1.117 161 L HN 0.749 nan 8.230 nan 0.000 0.456 162 A N 1.356 124.317 122.820 0.235 0.000 2.564 162 A HA 0.555 4.876 4.320 0.003 0.000 0.288 162 A C -0.540 177.064 177.584 0.034 0.000 1.164 162 A CA -0.368 51.695 52.037 0.043 0.000 0.712 162 A CB 1.362 20.253 19.000 -0.181 0.000 1.303 162 A HN 0.714 nan 8.150 nan 0.000 0.418 163 D N -1.382 118.793 120.400 -0.374 0.000 2.718 163 D HA -0.117 4.524 4.640 0.003 0.000 0.242 163 D C -0.545 175.548 176.300 -0.345 0.000 1.123 163 D CA 2.050 55.852 54.000 -0.331 0.000 0.690 163 D CB -1.524 39.194 40.800 -0.137 0.000 1.059 163 D HN 1.165 nan 8.370 nan 0.000 0.429 164 F N -3.235 116.479 119.950 -0.392 0.000 2.692 164 F HA 0.709 5.239 4.527 0.005 0.000 0.320 164 F C 1.437 177.101 175.800 -0.227 0.000 1.123 164 F CA -0.399 57.305 58.000 -0.493 0.000 0.961 164 F CB 1.002 39.608 39.000 -0.657 0.000 1.383 164 F HN 0.082 nan 8.300 nan 0.000 0.483 165 G N 0.345 109.180 108.800 0.059 0.000 2.184 165 G HA2 -0.221 3.741 3.960 0.003 0.000 0.264 165 G HA3 -0.221 3.741 3.960 0.003 0.000 0.264 165 G C -0.687 174.187 174.900 -0.044 0.000 0.975 165 G CA 0.317 45.444 45.100 0.045 0.000 0.642 165 G HN 0.752 nan 8.290 nan 0.000 0.536 166 L N 0.525 121.694 121.223 -0.089 0.000 2.415 166 L HA 0.675 5.017 4.340 0.003 0.000 0.268 166 L C 1.033 177.864 176.870 -0.065 0.000 0.984 166 L CA -0.514 54.282 54.840 -0.074 0.000 0.853 166 L CB 1.443 43.447 42.059 -0.092 0.000 1.215 166 L HN 0.341 nan 8.230 nan 0.000 0.419 182 T N 1.914 116.323 114.554 -0.241 0.000 2.906 182 T HA 0.547 4.899 4.350 0.003 0.000 0.302 182 T C 0.323 174.892 174.700 -0.218 0.000 1.002 182 T CA -0.186 61.645 62.100 -0.450 0.000 0.988 182 T CB 1.557 70.091 68.868 -0.556 0.000 0.972 182 T HN 0.155 nan 8.240 nan 0.000 0.447 183 L N 1.360 122.465 121.223 -0.196 0.000 2.592 183 L HA 0.142 4.484 4.340 0.003 0.000 0.227 183 L C 1.700 178.662 176.870 0.153 0.000 1.127 183 L CA -0.046 54.808 54.840 0.024 0.000 0.884 183 L CB -0.135 41.962 42.059 0.064 0.000 1.065 183 L HN 0.657 nan 8.230 nan 0.000 0.457 184 W N -0.136 121.121 121.300 -0.072 0.000 2.389 184 W HA -0.181 4.482 4.660 0.004 0.000 0.267 184 W C 1.591 177.829 176.519 -0.469 0.000 1.219 184 W CA 0.591 57.760 57.345 -0.292 0.000 1.189 184 W CB -1.121 28.034 29.460 -0.509 0.000 1.129 184 W HN 0.281 nan 8.180 nan 0.000 0.581 185 Y N -0.896 119.629 120.300 0.375 0.000 2.445 185 Y HA 0.245 4.796 4.550 0.003 0.000 0.247 185 Y C 1.422 177.540 175.900 0.362 0.000 1.129 185 Y CA -0.844 57.459 58.100 0.338 0.000 1.251 185 Y CB -0.396 38.185 38.460 0.201 0.000 1.176 185 Y HN -0.405 nan 8.280 nan 0.000 0.522 186 R N 1.677 122.363 120.500 0.309 0.000 2.640 186 R HA 0.308 4.650 4.340 0.003 0.000 0.270 186 R C 0.293 176.575 176.300 -0.031 0.000 1.024 186 R CA 0.223 56.415 56.100 0.154 0.000 1.085 186 R CB 0.403 30.736 30.300 0.054 0.000 0.963 186 R HN 0.186 nan 8.270 nan 0.000 0.426 187 A N 4.806 127.478 122.820 -0.247 0.000 2.322 187 A HA 0.345 4.667 4.320 0.003 0.000 0.269 187 A C -1.467 175.596 177.584 -0.869 0.000 1.094 187 A CA -1.500 49.986 52.037 -0.918 0.000 0.807 187 A CB 0.350 19.067 19.000 -0.471 0.000 1.047 187 A HN 0.403 nan 8.150 nan 0.000 0.487 188 P HA -0.266 nan 4.420 nan 0.000 0.216 188 P C 1.340 178.181 177.300 -0.766 0.000 1.157 188 P CA 2.006 64.505 63.100 -1.000 0.000 0.880 188 P CB 0.084 30.914 31.700 -1.451 0.000 0.791 189 E N -0.429 119.315 120.200 -0.759 0.000 2.077 189 E HA -0.122 4.230 4.350 0.003 0.000 0.193 189 E C 2.013 178.334 176.600 -0.464 0.000 0.989 189 E CA 1.340 57.383 56.400 -0.596 0.000 0.800 189 E CB -1.490 27.880 29.700 -0.550 0.000 0.746 189 E HN 0.090 nan 8.360 nan 0.000 0.452 190 V N 2.043 121.731 119.914 -0.377 0.000 2.295 190 V HA -0.251 3.871 4.120 0.003 0.000 0.246 190 V C 2.700 178.723 176.094 -0.118 0.000 1.049 190 V CA 1.645 63.842 62.300 -0.172 0.000 1.024 190 V CB -0.558 31.235 31.823 -0.051 0.000 0.648 190 V HN 0.199 nan 8.190 nan 0.000 0.447 191 L N -0.790 120.319 121.223 -0.189 0.000 2.017 191 L HA -0.195 4.147 4.340 0.003 0.000 0.208 191 L C 2.315 179.122 176.870 -0.106 0.000 1.073 191 L CA 1.572 56.336 54.840 -0.127 0.000 0.745 191 L CB -0.518 41.439 42.059 -0.170 0.000 0.894 191 L HN 0.298 nan 8.230 nan 0.000 0.432 192 L N -0.988 120.118 121.223 -0.195 0.000 2.376 192 L HA -0.086 4.256 4.340 0.003 0.000 0.219 192 L C 0.483 177.285 176.870 -0.114 0.000 1.133 192 L CA 0.269 55.018 54.840 -0.151 0.000 0.816 192 L CB -0.299 41.582 42.059 -0.297 0.000 0.933 192 L HN 0.373 nan 8.230 nan 0.000 0.449 193 Q N -0.035 119.683 119.800 -0.136 0.000 2.456 193 Q HA -0.195 4.147 4.340 0.003 0.000 0.325 193 Q C 0.828 176.736 176.000 -0.154 0.000 1.453 193 Q CA 0.413 56.178 55.803 -0.065 0.000 0.848 193 Q CB -1.312 27.456 28.738 0.050 0.000 1.123 193 Q HN 0.657 nan 8.270 nan 0.000 0.374 194 S N -2.398 113.082 115.700 -0.366 0.000 3.019 194 S HA 0.262 4.734 4.470 0.003 0.000 0.258 194 S C 0.438 174.762 174.600 -0.461 0.000 1.082 194 S CA 0.467 58.476 58.200 -0.319 0.000 0.836 194 S CB 0.947 63.988 63.200 -0.265 0.000 0.834 194 S HN 0.607 nan 8.310 nan 0.000 0.457 195 S N 0.169 115.439 115.700 -0.717 0.000 2.546 195 S HA 0.731 5.203 4.470 0.003 0.000 0.274 195 S C -1.459 172.590 174.600 -0.917 0.000 1.121 195 S CA -0.704 57.106 58.200 -0.650 0.000 0.887 195 S CB 1.091 64.078 63.200 -0.355 0.000 1.094 195 S HN 0.285 nan 8.310 nan 0.000 0.474 196 Y N 0.490 120.734 120.300 -0.093 0.000 2.696 196 Y HA 0.624 5.177 4.550 0.004 0.000 0.255 196 Y C 1.043 176.894 175.900 -0.081 0.000 1.103 196 Y CA -0.552 57.499 58.100 -0.081 0.000 1.126 196 Y CB -0.102 38.321 38.460 -0.061 0.000 1.197 196 Y HN 1.017 nan 8.280 nan 0.000 0.574 197 A N 0.404 123.199 122.820 -0.041 0.000 2.251 197 A HA 0.189 4.511 4.320 0.003 0.000 0.277 197 A C 1.826 179.349 177.584 -0.101 0.000 1.313 197 A CA 0.620 52.615 52.037 -0.069 0.000 0.813 197 A CB -0.216 18.725 19.000 -0.098 0.000 1.210 197 A HN 0.458 nan 8.150 nan 0.000 0.509 198 T N -3.240 111.191 114.554 -0.204 0.000 3.035 198 T HA 0.040 4.391 4.350 0.003 0.000 0.268 198 T C -1.093 173.499 174.700 -0.180 0.000 1.109 198 T CA 1.097 62.964 62.100 -0.387 0.000 1.119 198 T CB -1.141 67.174 68.868 -0.923 0.000 0.900 198 T HN 0.406 nan 8.240 nan 0.000 0.503 199 P HA 0.040 nan 4.420 nan 0.000 0.220 199 P C 1.688 179.032 177.300 0.073 0.000 1.148 199 P CA 0.259 63.364 63.100 0.009 0.000 0.803 199 P CB -0.243 31.441 31.700 -0.026 0.000 0.782 200 V N 0.642 120.577 119.914 0.036 0.000 2.380 200 V HA -0.271 3.850 4.120 0.003 0.000 0.251 200 V C 1.788 177.989 176.094 0.178 0.000 1.063 200 V CA 2.218 64.565 62.300 0.079 0.000 1.055 200 V CB -1.083 30.772 31.823 0.055 0.000 0.657 200 V HN 0.174 nan 8.190 nan 0.000 0.455 201 D N -0.692 119.813 120.400 0.174 0.000 2.277 201 D HA -0.032 4.610 4.640 0.003 0.000 0.208 201 D C 2.022 178.411 176.300 0.149 0.000 0.962 201 D CA 0.537 54.641 54.000 0.172 0.000 0.865 201 D CB 0.030 40.967 40.800 0.229 0.000 0.939 201 D HN 0.254 nan 8.370 nan 0.000 0.510 202 L N 0.141 121.471 121.223 0.179 0.000 2.179 202 L HA -0.064 4.277 4.340 0.003 0.000 0.208 202 L C 2.171 179.112 176.870 0.118 0.000 1.096 202 L CA 0.775 55.689 54.840 0.123 0.000 0.779 202 L CB -0.911 41.224 42.059 0.127 0.000 0.922 202 L HN 0.308 nan 8.230 nan 0.000 0.443 203 W N 0.999 122.328 121.300 0.048 0.000 2.355 203 W HA -0.218 4.443 4.660 0.003 0.000 0.309 203 W C 2.334 178.922 176.519 0.114 0.000 1.206 203 W CA 1.726 59.107 57.345 0.061 0.000 1.284 203 W CB -0.216 29.251 29.460 0.013 0.000 1.145 203 W HN 0.122 nan 8.180 nan 0.000 0.502 204 S N 0.944 116.796 115.700 0.253 0.000 2.370 204 S HA -0.204 4.267 4.470 0.003 0.000 0.226 204 S C 1.891 176.541 174.600 0.082 0.000 1.033 204 S CA 1.672 60.004 58.200 0.221 0.000 1.011 204 S CB -0.897 62.412 63.200 0.181 0.000 0.852 204 S HN 0.142 nan 8.310 nan 0.000 0.457 205 V N 1.745 121.674 119.914 0.025 0.000 2.287 205 V HA -0.204 3.918 4.120 0.003 0.000 0.248 205 V C 2.625 178.728 176.094 0.016 0.000 1.053 205 V CA 2.105 64.399 62.300 -0.009 0.000 1.027 205 V CB -1.453 30.345 31.823 -0.041 0.000 0.646 205 V HN 0.609 nan 8.190 nan 0.000 0.447 206 G N -1.697 107.078 108.800 -0.043 0.000 2.442 206 G HA2 -0.286 3.676 3.960 0.003 0.000 0.219 206 G HA3 -0.286 3.676 3.960 0.003 0.000 0.219 206 G C 1.723 176.602 174.900 -0.035 0.000 1.141 206 G CA 1.267 46.354 45.100 -0.022 0.000 0.763 206 G HN 0.548 nan 8.290 nan 0.000 0.554 207 C N 0.134 119.373 119.300 -0.102 0.000 2.422 207 C HA 0.095 4.557 4.460 0.003 0.000 0.279 207 C C 2.787 177.861 174.990 0.140 0.000 1.305 207 C CA 0.423 59.433 59.018 -0.013 0.000 1.757 207 C CB -0.799 27.029 27.740 0.147 0.000 1.962 207 C HN 0.481 nan 8.230 nan 0.000 0.499 208 I N -0.759 119.914 120.570 0.172 0.000 2.480 208 I HA -0.076 4.096 4.170 0.003 0.000 0.251 208 I C 2.311 178.528 176.117 0.165 0.000 1.124 208 I CA 0.863 62.257 61.300 0.155 0.000 1.444 208 I CB -0.503 37.527 38.000 0.049 0.000 1.098 208 I HN 0.198 nan 8.210 nan 0.000 0.428 209 F N 2.474 122.413 119.950 -0.019 0.000 2.126 209 F HA -0.248 4.281 4.527 0.003 0.000 0.299 209 F C 2.415 178.249 175.800 0.056 0.000 1.096 209 F CA 1.328 59.317 58.000 -0.019 0.000 1.255 209 F CB -0.671 38.306 39.000 -0.040 0.000 0.997 209 F HN 0.023 nan 8.300 nan 0.000 0.479 210 A N -0.160 122.676 122.820 0.028 0.000 1.873 210 A HA -0.224 4.098 4.320 0.003 0.000 0.215 210 A C 2.243 179.856 177.584 0.047 0.000 1.186 210 A CA 1.567 53.584 52.037 -0.033 0.000 0.616 210 A CB -1.106 17.809 19.000 -0.141 0.000 0.823 210 A HN 0.498 nan 8.150 nan 0.000 0.442 211 E N -0.888 119.333 120.200 0.035 0.000 2.331 211 E HA -0.184 4.168 4.350 0.003 0.000 0.199 211 E C 1.825 178.443 176.600 0.030 0.000 1.008 211 E CA 0.939 57.369 56.400 0.050 0.000 0.843 211 E CB -0.114 29.655 29.700 0.116 0.000 0.761 211 E HN 0.480 nan 8.360 nan 0.000 0.507 212 M N -0.524 119.057 119.600 -0.032 0.000 2.117 212 M HA -0.131 4.351 4.480 0.003 0.000 0.262 212 M C 1.752 177.927 176.300 -0.209 0.000 1.065 212 M CA 1.416 56.627 55.300 -0.147 0.000 1.114 212 M CB -0.895 31.523 32.600 -0.303 0.000 1.361 212 M HN 0.165 nan 8.290 nan 0.000 0.408 213 F N 0.201 120.127 119.950 -0.040 0.000 2.118 213 F HA -0.028 4.501 4.527 0.003 0.000 0.293 213 F C 2.639 178.408 175.800 -0.052 0.000 1.102 213 F CA 1.104 59.068 58.000 -0.061 0.000 1.247 213 F CB -0.818 38.103 39.000 -0.131 0.000 1.017 213 F HN 0.073 nan 8.300 nan 0.000 0.475 214 R N -0.111 120.475 120.500 0.143 0.000 2.081 214 R HA -0.067 4.275 4.340 0.003 0.000 0.235 214 R C 0.914 177.232 176.300 0.030 0.000 1.131 214 R CA 1.252 57.383 56.100 0.053 0.000 0.960 214 R CB -0.285 30.020 30.300 0.008 0.000 0.856 214 R HN 0.139 nan 8.270 nan 0.000 0.436 215 R N 0.099 120.618 120.500 0.031 0.000 3.994 215 R HA -0.173 4.168 4.340 0.003 0.000 0.403 215 R C -0.940 175.374 176.300 0.024 0.000 1.126 215 R CA 1.628 57.742 56.100 0.023 0.000 1.143 215 R CB -1.188 29.116 30.300 0.007 0.000 1.695 215 R HN 0.377 nan 8.270 nan 0.000 0.555 216 K N -0.986 119.421 120.400 0.012 0.000 2.523 216 K HA 0.509 4.831 4.320 0.003 0.000 0.257 216 K C -3.127 173.447 176.600 -0.043 0.000 0.932 216 K CA -2.217 54.063 56.287 -0.012 0.000 0.812 216 K CB 2.585 35.061 32.500 -0.040 0.000 1.326 216 K HN -0.338 nan 8.250 nan 0.000 0.433 217 P HA -0.135 nan 4.420 nan 0.000 0.264 217 P C 0.309 177.450 177.300 -0.265 0.000 1.179 217 P CA -0.281 62.730 63.100 -0.147 0.000 0.763 217 P CB 0.398 31.901 31.700 -0.329 0.000 0.806 218 L N 4.245 125.271 121.223 -0.327 0.000 2.022 218 L HA 0.167 4.509 4.340 0.003 0.000 0.204 218 L C 0.448 176.970 176.870 -0.581 0.000 1.076 218 L CA 1.762 56.275 54.840 -0.544 0.000 0.749 218 L CB -0.590 40.961 42.059 -0.846 0.000 0.903 218 L HN 0.155 nan 8.230 nan 0.000 0.439 219 F N 0.985 120.806 119.950 -0.216 0.000 2.303 219 F HA 0.444 4.973 4.527 0.003 0.000 0.368 219 F C 0.521 176.116 175.800 -0.340 0.000 1.105 219 F CA -0.536 57.347 58.000 -0.196 0.000 1.153 219 F CB 0.077 39.047 39.000 -0.051 0.000 1.362 219 F HN -0.037 nan 8.300 nan 0.000 0.511 220 R N 2.124 122.413 120.500 -0.351 0.000 2.937 220 R HA 0.507 4.849 4.340 0.003 0.000 0.264 220 R C 0.375 176.491 176.300 -0.305 0.000 1.334 220 R CA -0.238 55.329 56.100 -0.887 0.000 1.516 220 R CB -0.119 29.571 30.300 -1.016 0.000 1.187 220 R HN 0.779 nan 8.270 nan 0.000 0.609 221 G N -0.473 108.355 108.800 0.047 0.000 2.522 221 G HA2 0.188 4.149 3.960 0.003 0.000 0.304 221 G HA3 0.188 4.149 3.960 0.003 0.000 0.304 221 G C 0.337 175.420 174.900 0.304 0.000 1.210 221 G CA -0.511 44.692 45.100 0.171 0.000 0.960 221 G HN 0.503 nan 8.290 nan 0.000 0.497 222 S N -2.086 113.733 115.700 0.197 0.000 2.603 222 S HA 0.435 4.907 4.470 0.003 0.000 0.232 222 S C 0.483 175.157 174.600 0.123 0.000 1.016 222 S CA 0.454 58.762 58.200 0.179 0.000 0.976 222 S CB -0.065 63.215 63.200 0.135 0.000 0.921 222 S HN 1.379 nan 8.310 nan 0.000 0.516 223 S N 0.735 116.504 115.700 0.115 0.000 2.587 223 S HA 0.362 4.834 4.470 0.003 0.000 0.269 223 S C -0.070 174.580 174.600 0.084 0.000 1.154 223 S CA -0.311 57.939 58.200 0.083 0.000 0.824 223 S CB 0.911 64.152 63.200 0.069 0.000 1.118 223 S HN 0.071 nan 8.310 nan 0.000 0.462 224 D N 1.728 122.168 120.400 0.066 0.000 2.104 224 D HA -0.191 4.451 4.640 0.003 0.000 0.194 224 D C 2.144 178.496 176.300 0.087 0.000 0.994 224 D CA 2.131 56.166 54.000 0.059 0.000 0.830 224 D CB -1.360 39.466 40.800 0.044 0.000 0.959 224 D HN 0.675 nan 8.370 nan 0.000 0.452 225 V N -0.274 119.705 119.914 0.109 0.000 2.307 225 V HA -0.219 3.902 4.120 0.003 0.000 0.245 225 V C 2.306 178.507 176.094 0.179 0.000 1.045 225 V CA 2.233 64.635 62.300 0.171 0.000 1.024 225 V CB -1.162 30.723 31.823 0.105 0.000 0.651 225 V HN 0.050 nan 8.190 nan 0.000 0.449 226 D N 0.147 120.619 120.400 0.119 0.000 2.104 226 D HA -0.259 4.383 4.640 0.003 0.000 0.194 226 D C 2.183 178.546 176.300 0.103 0.000 0.994 226 D CA 2.063 56.129 54.000 0.110 0.000 0.830 226 D CB -0.281 40.574 40.800 0.092 0.000 0.959 226 D HN 0.550 nan 8.370 nan 0.000 0.452 227 Q N -0.367 119.491 119.800 0.096 0.000 2.030 227 Q HA -0.123 4.219 4.340 0.003 0.000 0.204 227 Q C 2.082 178.069 176.000 -0.021 0.000 0.986 227 Q CA 1.316 57.160 55.803 0.067 0.000 0.843 227 Q CB -0.839 27.951 28.738 0.086 0.000 0.904 227 Q HN 0.376 nan 8.270 nan 0.000 0.420 228 L N 0.036 121.246 121.223 -0.022 0.000 2.127 228 L HA -0.028 4.314 4.340 0.003 0.000 0.211 228 L C 1.971 178.747 176.870 -0.157 0.000 1.089 228 L CA 2.329 57.086 54.840 -0.139 0.000 0.757 228 L CB -1.227 40.774 42.059 -0.096 0.000 0.899 228 L HN 0.366 nan 8.230 nan 0.000 0.434 229 G N -0.855 107.985 108.800 0.067 0.000 2.433 229 G HA2 -0.284 3.678 3.960 0.003 0.000 0.216 229 G HA3 -0.284 3.678 3.960 0.003 0.000 0.216 229 G C 1.698 176.607 174.900 0.015 0.000 1.186 229 G CA 0.764 45.946 45.100 0.136 0.000 0.779 229 G HN 0.393 nan 8.290 nan 0.000 0.543 230 K N -0.167 120.234 120.400 0.003 0.000 2.147 230 K HA 0.035 4.357 4.320 0.003 0.000 0.205 230 K C 2.411 178.945 176.600 -0.110 0.000 1.049 230 K CA 0.681 56.968 56.287 -0.001 0.000 0.936 230 K CB -0.194 32.341 32.500 0.058 0.000 0.722 230 K HN 0.356 nan 8.250 nan 0.000 0.446 231 I N 0.995 121.357 120.570 -0.347 0.000 2.133 231 I HA -0.295 3.877 4.170 0.003 0.000 0.238 231 I C 2.069 178.025 176.117 -0.269 0.000 1.074 231 I CA 1.299 62.178 61.300 -0.703 0.000 1.342 231 I CB -0.251 37.372 38.000 -0.629 0.000 1.053 231 I HN 0.090 nan 8.210 nan 0.000 0.404 232 L N 0.301 121.411 121.223 -0.188 0.000 2.349 232 L HA -0.228 4.114 4.340 0.003 0.000 0.220 232 L C 1.922 178.768 176.870 -0.039 0.000 1.130 232 L CA 0.819 55.593 54.840 -0.109 0.000 0.791 232 L CB -0.711 41.231 42.059 -0.195 0.000 0.918 232 L HN 0.317 nan 8.230 nan 0.000 0.444 233 D N -0.371 120.013 120.400 -0.027 0.000 2.144 233 D HA -0.124 4.517 4.640 0.003 0.000 0.199 233 D C 2.213 178.531 176.300 0.030 0.000 0.984 233 D CA 1.145 55.159 54.000 0.022 0.000 0.834 233 D CB 0.228 41.047 40.800 0.032 0.000 0.955 233 D HN 0.162 nan 8.370 nan 0.000 0.465 234 V N 1.394 121.309 119.914 0.001 0.000 2.492 234 V HA -0.064 4.057 4.120 0.003 0.000 0.241 234 V C 2.342 178.485 176.094 0.081 0.000 1.041 234 V CA 0.850 63.148 62.300 -0.003 0.000 1.057 234 V CB -0.227 31.547 31.823 -0.083 0.000 0.711 234 V HN 0.227 nan 8.190 nan 0.000 0.468 235 I N -0.964 119.663 120.570 0.095 0.000 3.578 235 I HA 0.521 4.693 4.170 0.003 0.000 0.295 235 I C 1.011 177.174 176.117 0.076 0.000 1.280 235 I CA 0.669 62.040 61.300 0.119 0.000 1.347 235 I CB -0.693 37.421 38.000 0.191 0.000 1.051 235 I HN 0.337 nan 8.210 nan 0.000 0.460 236 G N 2.326 111.151 108.800 0.042 0.000 2.785 236 G HA2 -0.207 3.754 3.960 0.003 0.000 0.685 236 G HA3 -0.207 3.754 3.960 0.003 0.000 0.685 236 G C -0.516 174.362 174.900 -0.036 0.000 1.480 236 G CA -0.498 44.611 45.100 0.015 0.000 0.915 236 G HN 0.378 nan 8.290 nan 0.000 0.576 237 L N 2.843 124.033 121.223 -0.056 0.000 2.578 237 L HA 0.222 4.563 4.340 0.003 0.000 0.279 237 L C -0.695 176.093 176.870 -0.137 0.000 1.227 237 L CA -0.894 53.876 54.840 -0.117 0.000 0.900 237 L CB 0.054 42.063 42.059 -0.084 0.000 1.144 237 L HN 0.580 nan 8.230 nan 0.000 0.496 238 P HA 0.177 nan 4.420 nan 0.000 0.281 238 P C -0.099 177.149 177.300 -0.087 0.000 1.264 238 P CA -0.478 62.499 63.100 -0.205 0.000 0.824 238 P CB 0.840 32.231 31.700 -0.516 0.000 1.092 239 G N 0.761 109.551 108.800 -0.017 0.000 2.562 239 G HA2 -0.128 3.833 3.960 0.003 0.000 0.233 239 G HA3 -0.128 3.833 3.960 0.003 0.000 0.233 239 G C 0.920 175.841 174.900 0.034 0.000 1.266 239 G CA 0.040 45.146 45.100 0.010 0.000 0.852 239 G HN 0.616 nan 8.290 nan 0.000 0.581 240 E N 0.256 120.469 120.200 0.022 0.000 2.160 240 E HA -0.188 4.164 4.350 0.003 0.000 0.195 240 E C 2.344 179.008 176.600 0.107 0.000 0.991 240 E CA 1.730 58.152 56.400 0.037 0.000 0.810 240 E CB 0.080 29.778 29.700 -0.003 0.000 0.742 240 E HN 0.664 nan 8.360 nan 0.000 0.466 241 E N -0.115 120.137 120.200 0.086 0.000 2.502 241 E HA -0.127 4.224 4.350 0.003 0.000 0.194 241 E C 0.405 177.076 176.600 0.119 0.000 1.062 241 E CA 0.653 57.109 56.400 0.093 0.000 0.867 241 E CB 0.093 29.829 29.700 0.061 0.000 0.888 241 E HN 0.248 nan 8.360 nan 0.000 0.510 242 D N -0.250 120.239 120.400 0.149 0.000 2.360 242 D HA 0.001 4.642 4.640 0.003 0.000 0.210 242 D C -0.411 176.054 176.300 0.276 0.000 1.047 242 D CA -0.014 54.097 54.000 0.184 0.000 0.854 242 D CB -0.086 40.822 40.800 0.179 0.000 0.936 242 D HN 0.246 nan 8.370 nan 0.000 0.514 243 W N 4.076 125.425 121.300 0.081 0.000 2.335 243 W HA 0.204 4.866 4.660 0.003 0.000 0.306 243 W C -2.167 174.404 176.519 0.087 0.000 1.216 243 W CA -1.810 55.606 57.345 0.119 0.000 1.237 243 W CB 0.843 30.315 29.460 0.020 0.000 1.243 243 W HN -0.103 nan 8.180 nan 0.000 0.493 244 P HA 0.014 nan 4.420 nan 0.000 0.265 244 P C -0.504 176.836 177.300 0.066 0.000 1.187 244 P CA 0.563 63.611 63.100 -0.086 0.000 0.766 244 P CB 0.823 32.378 31.700 -0.241 0.000 0.820 245 R N 1.879 122.412 120.500 0.055 0.000 2.404 245 R HA 0.171 4.512 4.340 0.003 0.000 0.291 245 R C -0.152 176.183 176.300 0.058 0.000 1.025 245 R CA -0.459 55.693 56.100 0.085 0.000 0.991 245 R CB 0.337 30.673 30.300 0.060 0.000 1.053 245 R HN 0.526 nan 8.270 nan 0.000 0.479 246 D N 0.434 120.882 120.400 0.080 0.000 2.778 246 D HA -0.119 4.523 4.640 0.003 0.000 0.246 246 D C -0.627 175.706 176.300 0.056 0.000 1.107 246 D CA 0.841 54.877 54.000 0.060 0.000 0.732 246 D CB -1.294 39.527 40.800 0.035 0.000 1.055 246 D HN 0.297 nan 8.370 nan 0.000 0.429 247 V N -3.887 116.083 119.914 0.093 0.000 2.789 247 V HA 0.837 4.958 4.120 0.003 0.000 0.311 247 V C 1.470 177.638 176.094 0.123 0.000 1.073 247 V CA -0.229 62.122 62.300 0.085 0.000 0.921 247 V CB 1.926 33.787 31.823 0.064 0.000 1.009 247 V HN 0.115 nan 8.190 nan 0.000 0.426 248 A N 4.084 126.959 122.820 0.093 0.000 1.927 248 A HA -0.038 4.284 4.320 0.003 0.000 0.220 248 A C 1.072 178.731 177.584 0.125 0.000 1.185 248 A CA 1.600 53.690 52.037 0.089 0.000 0.639 248 A CB -0.705 18.335 19.000 0.066 0.000 0.820 248 A HN 0.848 nan 8.150 nan 0.000 0.451 249 L N 1.603 122.945 121.223 0.199 0.000 2.260 249 L HA 0.292 4.633 4.340 0.003 0.000 0.289 249 L C -2.189 174.941 176.870 0.433 0.000 1.057 249 L CA -2.043 52.969 54.840 0.287 0.000 0.811 249 L CB 1.343 43.642 42.059 0.400 0.000 1.184 249 L HN 0.193 nan 8.230 nan 0.000 0.429 250 P HA 0.160 nan 4.420 nan 0.000 0.281 250 P C 0.075 177.132 177.300 -0.405 0.000 1.249 250 P CA -0.735 62.350 63.100 -0.025 0.000 0.810 250 P CB 1.378 33.035 31.700 -0.072 0.000 1.008 251 R N 1.386 121.170 120.500 -1.194 0.000 2.105 251 R HA -0.211 4.131 4.340 0.003 0.000 0.239 251 R C 1.778 177.734 176.300 -0.573 0.000 1.135 251 R CA 1.826 56.991 56.100 -1.557 0.000 0.967 251 R CB -0.357 29.129 30.300 -1.357 0.000 0.861 251 R HN 0.356 nan 8.270 nan 0.000 0.442 252 Q N 0.015 119.596 119.800 -0.364 0.000 2.297 252 Q HA -0.040 4.301 4.340 0.003 0.000 0.208 252 Q C 1.831 177.729 176.000 -0.171 0.000 0.981 252 Q CA 1.505 57.200 55.803 -0.181 0.000 0.876 252 Q CB -0.221 28.442 28.738 -0.126 0.000 0.921 252 Q HN 0.481 nan 8.270 nan 0.000 0.446 253 A N -0.757 121.903 122.820 -0.267 0.000 2.125 253 A HA -0.045 4.277 4.320 0.003 0.000 0.219 253 A C 0.120 177.149 177.584 -0.926 0.000 1.156 253 A CA 0.824 52.555 52.037 -0.509 0.000 0.671 253 A CB -0.220 18.446 19.000 -0.557 0.000 0.794 253 A HN 0.233 nan 8.150 nan 0.000 0.459 254 F N -2.327 117.410 119.950 -0.356 0.000 2.575 254 F HA 0.615 5.143 4.527 0.003 0.000 0.330 254 F C 0.593 176.166 175.800 -0.378 0.000 1.056 254 F CA -0.851 56.893 58.000 -0.426 0.000 0.964 254 F CB 1.196 40.075 39.000 -0.202 0.000 1.258 254 F HN 0.127 nan 8.300 nan 0.000 0.484 258 S N 0.860 116.590 115.700 0.049 0.000 2.578 258 S HA 0.582 5.054 4.470 0.003 0.000 0.301 258 S C -0.379 174.258 174.600 0.061 0.000 1.091 258 S CA -0.840 57.387 58.200 0.045 0.000 1.032 258 S CB 1.734 64.960 63.200 0.042 0.000 1.064 258 S HN 0.672 nan 8.310 nan 0.000 0.508 259 A N 2.892 125.746 122.820 0.057 0.000 2.513 259 A HA 0.148 4.470 4.320 0.003 0.000 0.274 259 A C 0.460 178.099 177.584 0.092 0.000 1.115 259 A CA 0.135 52.216 52.037 0.074 0.000 0.792 259 A CB -0.265 18.772 19.000 0.063 0.000 1.053 259 A HN 0.688 nan 8.150 nan 0.000 0.515 260 Q N 2.111 121.994 119.800 0.138 0.000 2.260 260 Q HA 0.273 4.615 4.340 0.003 0.000 0.242 260 Q C -2.266 173.837 176.000 0.173 0.000 0.932 260 Q CA -1.681 54.230 55.803 0.180 0.000 0.891 260 Q CB 0.535 29.474 28.738 0.335 0.000 1.222 260 Q HN 0.479 nan 8.270 nan 0.000 0.453 261 P HA -0.050 nan 4.420 nan 0.000 0.263 261 P C 0.464 177.820 177.300 0.093 0.000 1.195 261 P CA 0.114 63.244 63.100 0.051 0.000 0.762 261 P CB 0.366 32.057 31.700 -0.016 0.000 0.799 262 I N 4.446 125.069 120.570 0.088 0.000 2.315 262 I HA -0.215 3.957 4.170 0.003 0.000 0.248 262 I C 1.887 178.022 176.117 0.030 0.000 1.117 262 I CA 1.460 62.830 61.300 0.116 0.000 1.404 262 I CB -0.547 37.474 38.000 0.035 0.000 1.071 262 I HN 0.394 nan 8.210 nan 0.000 0.419 263 E N 0.928 121.090 120.200 -0.062 0.000 2.396 263 E HA -0.309 4.043 4.350 0.003 0.000 0.200 263 E C 1.907 178.408 176.600 -0.166 0.000 1.023 263 E CA 1.064 57.386 56.400 -0.130 0.000 0.857 263 E CB -0.782 28.842 29.700 -0.127 0.000 0.775 263 E HN 0.614 nan 8.360 nan 0.000 0.525 264 K N 0.527 120.797 120.400 -0.217 0.000 2.025 264 K HA -0.092 4.230 4.320 0.003 0.000 0.207 264 K C 1.567 177.855 176.600 -0.519 0.000 1.049 264 K CA 1.337 57.363 56.287 -0.434 0.000 0.933 264 K CB -0.117 31.978 32.500 -0.676 0.000 0.714 264 K HN 0.103 nan 8.250 nan 0.000 0.438 265 F N 0.415 120.304 119.950 -0.101 0.000 2.569 265 F HA 0.102 4.631 4.527 0.003 0.000 0.295 265 F C 0.363 176.073 175.800 -0.149 0.000 1.115 265 F CA -0.186 57.743 58.000 -0.119 0.000 1.450 265 F CB 0.655 39.578 39.000 -0.129 0.000 1.107 265 F HN -0.265 nan 8.300 nan 0.000 0.563 266 V N 0.160 120.053 119.914 -0.036 0.000 2.305 266 V HA 0.185 4.307 4.120 0.003 0.000 0.275 266 V C 0.651 176.600 176.094 -0.241 0.000 1.020 266 V CA -0.613 61.593 62.300 -0.157 0.000 0.811 266 V CB 0.238 31.910 31.823 -0.253 0.000 1.031 266 V HN 0.119 nan 8.190 nan 0.000 0.439 267 T N 2.129 116.572 114.554 -0.186 0.000 2.452 267 T HA -0.222 4.130 4.350 0.003 0.000 0.251 267 T C 1.464 176.026 174.700 -0.229 0.000 1.232 267 T CA 2.303 64.298 62.100 -0.175 0.000 1.226 267 T CB -0.172 68.634 68.868 -0.103 0.000 0.864 267 T HN 0.741 nan 8.240 nan 0.000 0.399 268 D N 0.949 121.207 120.400 -0.236 0.000 2.263 268 D HA 0.034 4.676 4.640 0.003 0.000 0.208 268 D C 1.137 177.215 176.300 -0.370 0.000 0.971 268 D CA 0.090 53.961 54.000 -0.216 0.000 0.867 268 D CB -0.613 40.162 40.800 -0.041 0.000 0.929 268 D HN 0.381 nan 8.370 nan 0.000 0.492 269 I N 2.730 122.823 120.570 -0.796 0.000 3.017 269 I HA -0.165 4.007 4.170 0.003 0.000 0.310 269 I C 0.911 176.842 176.117 -0.309 0.000 1.220 269 I CA 0.154 60.977 61.300 -0.794 0.000 1.450 269 I CB 0.552 37.989 38.000 -0.937 0.000 1.317 269 I HN -0.002 nan 8.210 nan 0.000 0.570 270 D N 6.366 126.688 120.400 -0.131 0.000 2.478 270 D HA 0.043 4.685 4.640 0.003 0.000 0.269 270 D C 0.493 176.779 176.300 -0.023 0.000 1.232 270 D CA -0.436 53.550 54.000 -0.024 0.000 1.059 270 D CB 0.475 41.323 40.800 0.080 0.000 1.104 270 D HN 0.489 nan 8.370 nan 0.000 0.566 271 E N -0.307 119.901 120.200 0.014 0.000 2.077 271 E HA -0.079 4.273 4.350 0.003 0.000 0.193 271 E C 2.149 178.788 176.600 0.065 0.000 0.989 271 E CA 0.683 57.096 56.400 0.022 0.000 0.800 271 E CB -0.221 29.495 29.700 0.027 0.000 0.746 271 E HN 0.489 nan 8.360 nan 0.000 0.452 272 L N 0.045 121.345 121.223 0.128 0.000 2.056 272 L HA -0.060 4.282 4.340 0.003 0.000 0.207 272 L C 2.545 179.501 176.870 0.144 0.000 1.078 272 L CA 1.264 56.246 54.840 0.237 0.000 0.749 272 L CB -0.773 41.471 42.059 0.308 0.000 0.901 272 L HN 0.182 nan 8.230 nan 0.000 0.433 273 G N 0.024 108.867 108.800 0.073 0.000 2.432 273 G HA2 -0.279 3.682 3.960 0.003 0.000 0.219 273 G HA3 -0.279 3.682 3.960 0.003 0.000 0.219 273 G C 1.679 176.500 174.900 -0.132 0.000 1.135 273 G CA 0.773 45.752 45.100 -0.202 0.000 0.767 273 G HN 0.311 nan 8.290 nan 0.000 0.550 274 K N 0.500 120.836 120.400 -0.106 0.000 2.025 274 K HA -0.129 4.193 4.320 0.003 0.000 0.207 274 K C 2.080 178.659 176.600 -0.035 0.000 1.049 274 K CA 1.734 57.962 56.287 -0.099 0.000 0.933 274 K CB -0.304 32.149 32.500 -0.077 0.000 0.714 274 K HN 0.216 nan 8.250 nan 0.000 0.438 275 D N 0.527 120.939 120.400 0.020 0.000 2.087 275 D HA -0.224 4.417 4.640 0.003 0.000 0.192 275 D C 2.011 178.329 176.300 0.030 0.000 0.993 275 D CA 1.450 55.501 54.000 0.085 0.000 0.828 275 D CB -0.214 40.719 40.800 0.221 0.000 0.968 275 D HN 0.202 nan 8.370 nan 0.000 0.448 276 L N 0.275 121.386 121.223 -0.185 0.000 1.990 276 L HA -0.134 4.208 4.340 0.003 0.000 0.213 276 L C 2.279 179.076 176.870 -0.122 0.000 1.072 276 L CA 1.817 56.404 54.840 -0.422 0.000 0.755 276 L CB -1.294 40.218 42.059 -0.911 0.000 0.889 276 L HN 0.324 nan 8.230 nan 0.000 0.432 277 L N -0.924 120.309 121.223 0.016 0.000 2.081 277 L HA -0.219 4.123 4.340 0.003 0.000 0.212 277 L C 2.283 179.155 176.870 0.004 0.000 1.080 277 L CA 1.891 56.794 54.840 0.106 0.000 0.754 277 L CB -0.583 41.501 42.059 0.042 0.000 0.893 277 L HN 0.372 nan 8.230 nan 0.000 0.433 278 L N -0.951 120.273 121.223 0.002 0.000 2.072 278 L HA -0.167 4.175 4.340 0.003 0.000 0.205 278 L C 2.530 179.426 176.870 0.044 0.000 1.079 278 L CA 1.160 56.014 54.840 0.023 0.000 0.752 278 L CB -0.542 41.541 42.059 0.040 0.000 0.906 278 L HN 0.211 nan 8.230 nan 0.000 0.436 279 K N -0.776 119.651 120.400 0.046 0.000 2.280 279 K HA -0.145 4.177 4.320 0.003 0.000 0.202 279 K C 2.070 178.707 176.600 0.061 0.000 1.047 279 K CA 1.062 57.389 56.287 0.068 0.000 0.942 279 K CB -0.164 32.387 32.500 0.086 0.000 0.739 279 K HN 0.395 nan 8.250 nan 0.000 0.457 280 C N 0.065 119.378 119.300 0.021 0.000 2.507 280 C HA 0.097 4.559 4.460 0.003 0.000 0.280 280 C C 1.657 176.642 174.990 -0.008 0.000 1.345 280 C CA 0.056 59.078 59.018 0.007 0.000 1.736 280 C CB -0.197 27.518 27.740 -0.041 0.000 2.060 280 C HN 0.342 nan 8.230 nan 0.000 0.498 281 L N 1.148 122.321 121.223 -0.083 0.000 2.805 281 L HA 0.121 4.463 4.340 0.003 0.000 0.237 281 L C 0.309 177.341 176.870 0.270 0.000 1.252 281 L CA 0.119 54.841 54.840 -0.196 0.000 1.064 281 L CB -0.889 40.954 42.059 -0.360 0.000 1.361 281 L HN 0.230 nan 8.230 nan 0.000 0.474 282 T N -0.399 114.324 114.554 0.282 0.000 2.901 282 T HA -0.006 4.346 4.350 0.003 0.000 0.301 282 T C 0.850 175.754 174.700 0.340 0.000 1.012 282 T CA -0.122 62.143 62.100 0.275 0.000 1.135 282 T CB 1.079 70.053 68.868 0.177 0.000 0.936 282 T HN 0.155 nan 8.240 nan 0.000 0.539 283 F N 2.743 122.780 119.950 0.145 0.000 2.186 283 F HA -0.008 4.521 4.527 0.003 0.000 0.299 283 F C 1.395 177.146 175.800 -0.083 0.000 1.090 283 F CA 0.859 58.852 58.000 -0.010 0.000 1.307 283 F CB 0.185 39.156 39.000 -0.049 0.000 1.019 283 F HN 0.414 nan 8.300 nan 0.000 0.489 284 N N 1.900 120.676 118.700 0.126 0.000 2.406 284 N HA 0.090 4.832 4.740 0.003 0.000 0.251 284 N C -1.817 173.669 175.510 -0.040 0.000 1.069 284 N CA -1.997 51.060 53.050 0.012 0.000 0.947 284 N CB 1.015 39.560 38.487 0.096 0.000 1.111 284 N HN 0.040 nan 8.380 nan 0.000 0.497 285 P HA -0.146 nan 4.420 nan 0.000 0.220 285 P C 0.657 177.934 177.300 -0.038 0.000 1.144 285 P CA 0.938 63.984 63.100 -0.090 0.000 0.800 285 P CB 0.280 31.883 31.700 -0.162 0.000 0.772 286 A N -0.095 122.705 122.820 -0.033 0.000 2.119 286 A HA -0.046 4.276 4.320 0.003 0.000 0.216 286 A C 2.072 179.668 177.584 0.019 0.000 1.152 286 A CA 0.984 53.015 52.037 -0.010 0.000 0.708 286 A CB -0.599 18.394 19.000 -0.011 0.000 0.805 286 A HN 0.191 nan 8.150 nan 0.000 0.460 287 K N -0.890 119.531 120.400 0.034 0.000 2.354 287 K HA 0.123 4.444 4.320 0.003 0.000 0.194 287 K C 0.875 177.518 176.600 0.071 0.000 1.038 287 K CA -0.328 55.993 56.287 0.057 0.000 1.052 287 K CB 0.372 32.914 32.500 0.071 0.000 0.861 287 K HN 0.314 nan 8.250 nan 0.000 0.535 288 R N 2.014 122.556 120.500 0.070 0.000 2.623 288 R HA 0.116 4.458 4.340 0.003 0.000 0.271 288 R C -0.001 176.350 176.300 0.085 0.000 1.043 288 R CA -0.055 56.100 56.100 0.091 0.000 1.083 288 R CB 0.321 30.682 30.300 0.102 0.000 0.974 288 R HN 0.067 nan 8.270 nan 0.000 0.436 289 I N 2.407 123.033 120.570 0.092 0.000 2.938 289 I HA -0.031 4.141 4.170 0.003 0.000 0.285 289 I C 0.114 176.291 176.117 0.100 0.000 1.182 289 I CA 0.441 61.798 61.300 0.096 0.000 1.388 289 I CB 0.853 38.912 38.000 0.099 0.000 1.390 289 I HN 0.812 nan 8.210 nan 0.000 0.600 290 S N 5.111 120.879 115.700 0.114 0.000 2.651 290 S HA 0.544 5.016 4.470 0.003 0.000 0.291 290 S C 0.817 175.495 174.600 0.131 0.000 1.141 290 S CA -0.241 58.042 58.200 0.138 0.000 1.027 290 S CB 1.708 65.000 63.200 0.153 0.000 1.043 290 S HN 0.805 nan 8.310 nan 0.000 0.530 291 A N 0.914 123.813 122.820 0.132 0.000 1.940 291 A HA -0.078 4.244 4.320 0.003 0.000 0.219 291 A C 1.871 179.487 177.584 0.053 0.000 1.176 291 A CA 1.753 53.807 52.037 0.029 0.000 0.631 291 A CB -1.416 17.529 19.000 -0.093 0.000 0.814 291 A HN 1.017 nan 8.150 nan 0.000 0.446 292 Y N 1.039 121.337 120.300 -0.002 0.000 2.145 292 Y HA -0.166 4.386 4.550 0.003 0.000 0.286 292 Y C 2.787 178.712 175.900 0.042 0.000 1.145 292 Y CA 1.721 59.822 58.100 0.002 0.000 1.148 292 Y CB -0.392 38.073 38.460 0.008 0.000 0.981 292 Y HN 0.302 nan 8.280 nan 0.000 0.507 293 S N 0.126 115.877 115.700 0.085 0.000 2.383 293 S HA -0.165 4.307 4.470 0.003 0.000 0.227 293 S C 2.263 176.898 174.600 0.060 0.000 1.026 293 S CA 0.894 59.117 58.200 0.037 0.000 0.981 293 S CB -0.742 62.526 63.200 0.113 0.000 0.818 293 S HN 0.621 nan 8.310 nan 0.000 0.472 294 A N 1.674 124.550 122.820 0.093 0.000 1.908 294 A HA -0.036 4.286 4.320 0.003 0.000 0.218 294 A C 1.999 179.736 177.584 0.255 0.000 1.181 294 A CA 1.191 53.333 52.037 0.175 0.000 0.627 294 A CB -0.838 18.226 19.000 0.107 0.000 0.818 294 A HN 0.469 nan 8.150 nan 0.000 0.445 295 L N -0.118 121.128 121.223 0.037 0.000 2.447 295 L HA -0.156 4.186 4.340 0.003 0.000 0.225 295 L C 2.004 179.000 176.870 0.211 0.000 1.148 295 L CA 1.214 56.053 54.840 -0.003 0.000 0.808 295 L CB -0.168 41.761 42.059 -0.217 0.000 0.928 295 L HN 0.338 nan 8.230 nan 0.000 0.448 296 S N -3.269 112.525 115.700 0.158 0.000 2.512 296 S HA 0.045 4.517 4.470 0.003 0.000 0.216 296 S C 0.709 175.446 174.600 0.228 0.000 1.006 296 S CA -0.430 57.855 58.200 0.142 0.000 0.915 296 S CB -0.081 63.112 63.200 -0.011 0.000 0.824 296 S HN 0.373 nan 8.310 nan 0.000 0.497 297 H N 3.038 122.249 119.070 0.236 0.000 3.092 297 H HA -0.002 4.556 4.556 0.003 0.000 0.332 297 H C -1.989 173.428 175.328 0.148 0.000 1.029 297 H CA -0.544 55.608 56.048 0.173 0.000 1.376 297 H CB 0.763 30.619 29.762 0.156 0.000 1.329 297 H HN -0.041 nan 8.280 nan 0.000 0.598 298 P HA -0.223 nan 4.420 nan 0.000 0.217 298 P C 1.211 178.594 177.300 0.137 0.000 1.151 298 P CA 1.472 64.572 63.100 0.001 0.000 0.849 298 P CB -0.278 31.345 31.700 -0.129 0.000 0.787 299 Y N -0.654 119.764 120.300 0.197 0.000 2.241 299 Y HA -0.203 4.349 4.550 0.003 0.000 0.286 299 Y C 1.389 177.135 175.900 -0.256 0.000 1.166 299 Y CA 1.518 59.556 58.100 -0.104 0.000 1.203 299 Y CB -0.838 37.403 38.460 -0.364 0.000 0.977 299 Y HN -0.116 nan 8.280 nan 0.000 0.529 300 F N 0.278 120.241 119.950 0.021 0.000 2.693 300 F HA 0.193 4.722 4.527 0.003 0.000 0.303 300 F C 1.047 176.717 175.800 -0.217 0.000 1.097 300 F CA -0.345 57.540 58.000 -0.190 0.000 1.330 300 F CB -0.506 38.435 39.000 -0.098 0.000 1.067 300 F HN 0.018 nan 8.300 nan 0.000 0.565 301 Q N 0.000 119.798 119.800 -0.004 0.000 2.315 301 Q HA 0.000 4.342 4.340 0.003 0.000 0.214 301 Q CA 0.000 55.784 55.803 -0.032 0.000 1.022 301 Q CB 0.000 28.732 28.738 -0.011 0.000 1.108 301 Q HN 0.000 nan 8.270 nan 0.000 0.481