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 3lb0_1_B DATA FIRST_RESID -7 DATA SEQUENCE NLYFQSNAMK TVTVRDLVVG EGAPKIIVSL MGKTITDVKS EALAYREADF DATA SEQUENCE DILEWRVDHF ANVTTAESVL EAAGAIREII TDKPLLFTFR SAKEGGEQAL DATA SEQUENCE TTGQYIDLNR AAVDSGLVDM IDLELFTGDD EVKATVGYAH QHNVAVIMSN DATA SEQUENCE HDFHKTPAAE EIVQRLRKMQ ELGADIPKIA VMPQTKADVL TLLTATVEMQ DATA SEQUENCE ERYADRPIIT MSMSKTGVIS RLAGEVFGSA ATFGAVXXXX XXXXISVADL DATA SEQUENCE RTVLTILHQ 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 -7 N HA 0.000 nan 4.740 nan 0.000 0.220 -7 N C 0.000 175.507 175.510 -0.004 0.000 1.280 -7 N CA 0.000 53.066 53.050 0.027 0.000 0.885 -7 N CB 0.000 38.521 38.487 0.057 0.000 1.341 -6 L N 1.907 123.119 121.223 -0.018 0.000 2.751 -6 L HA 0.479 4.822 4.340 0.004 0.000 0.261 -6 L C -1.807 174.937 176.870 -0.209 0.000 0.927 -6 L CA -0.712 54.029 54.840 -0.166 0.000 0.968 -6 L CB 1.031 42.944 42.059 -0.243 0.000 1.432 -6 L HN 0.705 nan 8.230 nan 0.000 0.439 -5 Y N 2.349 122.430 120.300 -0.364 0.000 2.598 -5 Y HA 0.859 5.411 4.550 0.004 0.000 0.340 -5 Y C -1.499 174.099 175.900 -0.504 0.000 1.038 -5 Y CA -1.247 56.671 58.100 -0.304 0.000 1.100 -5 Y CB 1.335 39.742 38.460 -0.089 0.000 1.281 -5 Y HN 0.296 nan 8.280 nan 0.000 0.488 -4 F N 0.788 120.774 119.950 0.059 0.000 2.598 -4 F HA 0.624 5.154 4.527 0.004 0.000 0.327 -4 F C -0.560 175.285 175.800 0.075 0.000 1.057 -4 F CA -0.933 57.045 58.000 -0.038 0.000 0.957 -4 F CB 2.346 41.338 39.000 -0.013 0.000 1.278 -4 F HN 0.663 nan 8.300 nan 0.000 0.484 -3 Q N 0.228 120.159 119.800 0.218 0.000 2.386 -3 Q HA 0.635 4.977 4.340 0.004 0.000 0.274 -3 Q C -1.783 174.279 176.000 0.104 0.000 1.011 -3 Q CA -0.960 54.941 55.803 0.163 0.000 0.867 -3 Q CB 2.248 31.081 28.738 0.159 0.000 1.409 -3 Q HN 0.569 nan 8.270 nan 0.000 0.395 -2 S N 0.927 116.676 115.700 0.082 0.000 2.575 -2 S HA 0.345 4.818 4.470 0.004 0.000 0.278 -2 S C -0.435 174.192 174.600 0.046 0.000 1.139 -2 S CA -0.464 57.768 58.200 0.053 0.000 0.954 -2 S CB 0.985 64.208 63.200 0.038 0.000 1.054 -2 S HN 0.782 nan 8.310 nan 0.000 0.483 -1 N N 3.694 122.416 118.700 0.037 0.000 2.383 -1 N HA 0.207 4.949 4.740 0.004 0.000 0.192 -1 N C 1.111 176.638 175.510 0.028 0.000 1.141 -1 N CA 0.571 53.642 53.050 0.035 0.000 0.851 -1 N CB 0.012 38.519 38.487 0.034 0.000 0.976 -1 N HN 0.473 nan 8.380 nan 0.000 0.465 0 A N 0.861 123.696 122.820 0.023 0.000 1.843 0 A HA 0.142 4.465 4.320 0.004 0.000 0.213 0 A C 1.946 179.541 177.584 0.019 0.000 1.239 0 A CA 0.981 53.028 52.037 0.017 0.000 0.606 0 A CB -0.388 18.619 19.000 0.010 0.000 0.903 0 A HN 0.348 nan 8.150 nan 0.000 0.455 1 M N -0.870 118.742 119.600 0.020 0.000 2.495 1 M HA 0.165 4.648 4.480 0.004 0.000 0.237 1 M C -0.666 175.652 176.300 0.030 0.000 1.131 1 M CA 0.337 55.650 55.300 0.022 0.000 1.032 1 M CB -0.116 32.494 32.600 0.017 0.000 1.513 1 M HN 0.354 nan 8.290 nan 0.000 0.488 2 K N 2.157 122.579 120.400 0.036 0.000 3.939 2 K HA -0.128 4.194 4.320 0.004 0.000 0.281 2 K C -0.534 176.095 176.600 0.048 0.000 0.981 2 K CA 0.824 57.138 56.287 0.044 0.000 0.833 2 K CB -2.491 30.036 32.500 0.044 0.000 1.501 2 K HN 0.610 nan 8.250 nan 0.000 0.445 3 T N -3.092 111.495 114.554 0.055 0.000 2.916 3 T HA 0.728 5.080 4.350 0.004 0.000 0.292 3 T C -0.241 174.513 174.700 0.091 0.000 1.055 3 T CA -0.952 61.185 62.100 0.062 0.000 1.009 3 T CB 2.543 71.442 68.868 0.051 0.000 1.118 3 T HN -0.001 nan 8.240 nan 0.000 0.497 4 V N 1.717 121.691 119.914 0.099 0.000 2.525 4 V HA 0.556 4.678 4.120 0.004 0.000 0.299 4 V C -0.284 175.899 176.094 0.148 0.000 1.034 4 V CA -0.696 61.691 62.300 0.146 0.000 0.863 4 V CB 2.051 33.939 31.823 0.109 0.000 0.999 4 V HN 1.163 nan 8.190 nan 0.000 0.423 5 T N 4.608 119.299 114.554 0.229 0.000 2.770 5 T HA 0.663 5.016 4.350 0.004 0.000 0.283 5 T C -0.444 174.418 174.700 0.271 0.000 0.988 5 T CA -0.384 61.850 62.100 0.223 0.000 0.957 5 T CB 1.396 70.407 68.868 0.238 0.000 0.930 5 T HN 0.368 nan 8.240 nan 0.000 0.443 6 V N 4.565 124.581 119.914 0.170 0.000 2.588 6 V HA 0.505 4.628 4.120 0.004 0.000 0.304 6 V C 0.424 176.583 176.094 0.109 0.000 1.042 6 V CA -1.350 61.034 62.300 0.140 0.000 0.877 6 V CB 1.708 33.570 31.823 0.065 0.000 0.996 6 V HN 0.826 nan 8.190 nan 0.000 0.425 7 R N 3.288 123.853 120.500 0.110 0.000 3.266 7 R HA -0.241 4.101 4.340 0.004 0.000 0.245 7 R C 0.408 176.747 176.300 0.066 0.000 0.941 7 R CA 1.013 57.161 56.100 0.079 0.000 0.638 7 R CB -1.537 28.794 30.300 0.052 0.000 1.019 7 R HN 1.061 nan 8.270 nan 0.000 0.462 8 D N -3.124 117.331 120.400 0.092 0.000 2.265 8 D HA -0.235 4.408 4.640 0.004 0.000 0.165 8 D C 0.312 176.633 176.300 0.036 0.000 1.190 8 D CA 1.563 55.597 54.000 0.057 0.000 1.121 8 D CB -1.013 39.804 40.800 0.028 0.000 1.158 8 D HN 0.339 nan 8.370 nan 0.000 0.481 9 L N 2.087 123.332 121.223 0.036 0.000 2.369 9 L HA 0.303 4.645 4.340 0.004 0.000 0.279 9 L C -0.108 176.782 176.870 0.034 0.000 1.108 9 L CA -0.147 54.704 54.840 0.018 0.000 0.852 9 L CB 1.101 43.165 42.059 0.009 0.000 1.169 9 L HN -0.071 nan 8.230 nan 0.000 0.452 10 V N 6.873 126.798 119.914 0.018 0.000 2.322 10 V HA 0.185 4.307 4.120 0.004 0.000 0.258 10 V C 0.167 176.272 176.094 0.018 0.000 1.074 10 V CA -0.658 61.658 62.300 0.026 0.000 0.909 10 V CB 0.733 32.562 31.823 0.011 0.000 1.090 10 V HN 0.497 nan 8.190 nan 0.000 0.486 11 V N 4.699 124.632 119.914 0.031 0.000 2.508 11 V HA 0.594 4.716 4.120 0.004 0.000 0.281 11 V C 1.362 177.474 176.094 0.030 0.000 1.041 11 V CA 1.142 63.456 62.300 0.023 0.000 1.016 11 V CB 0.435 32.273 31.823 0.025 0.000 0.984 11 V HN 1.112 nan 8.190 nan 0.000 0.478 12 G N 3.864 112.677 108.800 0.022 0.000 2.211 12 G HA2 -0.169 3.794 3.960 0.004 0.000 0.201 12 G HA3 -0.169 3.794 3.960 0.004 0.000 0.201 12 G C 0.043 174.957 174.900 0.024 0.000 0.997 12 G CA 0.152 45.269 45.100 0.029 0.000 0.652 12 G HN 0.727 nan 8.290 nan 0.000 0.500 13 E N 0.112 120.321 120.200 0.014 0.000 2.212 13 E HA 0.542 4.895 4.350 0.004 0.000 0.268 13 E C 1.069 177.668 176.600 -0.002 0.000 0.902 13 E CA 0.237 56.645 56.400 0.013 0.000 0.779 13 E CB 1.298 31.003 29.700 0.009 0.000 1.172 13 E HN 1.529 nan 8.360 nan 0.000 0.409 14 G N 2.288 111.103 108.800 0.025 0.000 2.564 14 G HA2 -0.258 3.704 3.960 0.004 0.000 0.273 14 G HA3 -0.258 3.704 3.960 0.004 0.000 0.273 14 G C 0.036 174.905 174.900 -0.051 0.000 1.242 14 G CA -0.243 44.855 45.100 -0.004 0.000 0.951 14 G HN 0.961 nan 8.290 nan 0.000 0.564 15 A N 1.323 124.000 122.820 -0.238 0.000 2.407 15 A HA 0.656 4.978 4.320 0.004 0.000 0.248 15 A C -1.456 176.084 177.584 -0.073 0.000 1.082 15 A CA -0.027 51.927 52.037 -0.139 0.000 0.785 15 A CB -0.118 18.741 19.000 -0.236 0.000 1.020 15 A HN 0.658 nan 8.150 nan 0.000 0.489 16 P HA 0.086 nan 4.420 nan 0.000 0.267 16 P C -0.537 176.744 177.300 -0.031 0.000 1.200 16 P CA 0.132 63.224 63.100 -0.014 0.000 0.772 16 P CB 0.363 32.069 31.700 0.010 0.000 0.855 17 K N 2.483 122.864 120.400 -0.033 0.000 2.118 17 K HA 0.418 4.741 4.320 0.004 0.000 0.267 17 K C 0.212 176.779 176.600 -0.056 0.000 0.991 17 K CA -0.452 55.810 56.287 -0.042 0.000 0.916 17 K CB 0.722 33.198 32.500 -0.040 0.000 1.041 17 K HN 0.422 nan 8.250 nan 0.000 0.455 18 I N 3.809 124.358 120.570 -0.035 0.000 2.331 18 I HA 0.294 4.467 4.170 0.004 0.000 0.292 18 I C 0.204 176.285 176.117 -0.060 0.000 0.998 18 I CA -0.597 60.679 61.300 -0.041 0.000 1.267 18 I CB 0.664 38.681 38.000 0.028 0.000 1.386 18 I HN 0.266 nan 8.210 nan 0.000 0.476 19 I N 6.816 127.222 120.570 -0.274 0.000 2.359 19 I HA 0.393 4.565 4.170 0.004 0.000 0.294 19 I C -0.385 175.539 176.117 -0.322 0.000 0.987 19 I CA -0.763 60.304 61.300 -0.389 0.000 1.225 19 I CB 1.804 39.220 38.000 -0.973 0.000 1.366 19 I HN 0.204 nan 8.210 nan 0.000 0.466 20 V N 4.816 124.544 119.914 -0.309 0.000 2.555 20 V HA 0.398 4.520 4.120 0.004 0.000 0.302 20 V C -0.080 175.891 176.094 -0.204 0.000 1.038 20 V CA -0.432 61.635 62.300 -0.390 0.000 0.887 20 V CB 2.067 33.347 31.823 -0.905 0.000 0.991 20 V HN 0.764 nan 8.190 nan 0.000 0.434 21 S N 4.969 120.623 115.700 -0.076 0.000 2.475 21 S HA 0.683 5.155 4.470 0.004 0.000 0.298 21 S C -0.526 174.135 174.600 0.101 0.000 1.119 21 S CA -0.542 57.687 58.200 0.048 0.000 1.085 21 S CB 1.224 64.474 63.200 0.083 0.000 1.028 21 S HN 0.499 nan 8.310 nan 0.000 0.489 22 L N 3.552 124.872 121.223 0.162 0.000 2.265 22 L HA 0.390 4.732 4.340 0.004 0.000 0.288 22 L C 0.613 177.569 176.870 0.143 0.000 1.058 22 L CA -0.236 54.715 54.840 0.185 0.000 0.809 22 L CB 0.599 42.729 42.059 0.119 0.000 1.179 22 L HN 0.586 nan 8.230 nan 0.000 0.429 23 M N 1.853 121.481 119.600 0.046 0.000 2.346 23 M HA 0.204 4.687 4.480 0.004 0.000 0.280 23 M C 0.902 177.249 176.300 0.078 0.000 1.075 23 M CA -0.147 55.074 55.300 -0.132 0.000 0.989 23 M CB 0.145 32.553 32.600 -0.321 0.000 1.447 23 M HN 0.612 nan 8.290 nan 0.000 0.511 24 G N 1.193 110.095 108.800 0.170 0.000 2.414 24 G HA2 0.056 4.019 3.960 0.004 0.000 0.236 24 G HA3 0.056 4.019 3.960 0.004 0.000 0.236 24 G C 0.759 175.859 174.900 0.332 0.000 1.293 24 G CA -0.144 45.081 45.100 0.208 0.000 0.869 24 G HN 0.397 nan 8.290 nan 0.000 0.556 25 K N 0.032 120.566 120.400 0.223 0.000 2.137 25 K HA 0.038 4.361 4.320 0.004 0.000 0.202 25 K C 1.595 178.243 176.600 0.080 0.000 1.052 25 K CA 1.282 57.666 56.287 0.162 0.000 0.961 25 K CB 0.067 32.609 32.500 0.071 0.000 0.741 25 K HN 0.669 nan 8.250 nan 0.000 0.452 26 T N -2.600 112.027 114.554 0.120 0.000 2.940 26 T HA 0.301 4.653 4.350 0.004 0.000 0.288 26 T C 1.028 175.896 174.700 0.280 0.000 1.045 26 T CA -0.871 61.279 62.100 0.084 0.000 1.018 26 T CB 1.512 70.398 68.868 0.031 0.000 1.151 26 T HN 0.010 nan 8.240 nan 0.000 0.529 27 I N 0.461 121.207 120.570 0.292 0.000 2.361 27 I HA -0.141 4.032 4.170 0.004 0.000 0.251 27 I C 2.256 178.426 176.117 0.089 0.000 1.133 27 I CA 1.435 62.878 61.300 0.238 0.000 1.413 27 I CB -0.280 37.839 38.000 0.199 0.000 1.073 27 I HN 0.846 nan 8.210 nan 0.000 0.424 28 T N 0.612 115.207 114.554 0.067 0.000 2.684 28 T HA -0.188 4.165 4.350 0.004 0.000 0.267 28 T C 1.471 176.177 174.700 0.009 0.000 1.036 28 T CA 1.777 63.892 62.100 0.024 0.000 1.148 28 T CB -0.316 68.565 68.868 0.021 0.000 0.863 28 T HN 0.411 nan 8.240 nan 0.000 0.436 29 D N 0.755 121.175 120.400 0.034 0.000 2.097 29 D HA -0.050 4.592 4.640 0.004 0.000 0.195 29 D C 2.317 178.606 176.300 -0.018 0.000 0.989 29 D CA 0.693 54.705 54.000 0.020 0.000 0.827 29 D CB -0.626 40.212 40.800 0.063 0.000 0.966 29 D HN 0.185 nan 8.370 nan 0.000 0.456 30 V N 1.135 121.054 119.914 0.008 0.000 2.332 30 V HA -0.250 3.872 4.120 0.004 0.000 0.248 30 V C 2.322 178.315 176.094 -0.167 0.000 1.055 30 V CA 1.653 63.897 62.300 -0.095 0.000 1.038 30 V CB -0.334 31.398 31.823 -0.152 0.000 0.651 30 V HN 0.173 nan 8.190 nan 0.000 0.450 31 K N 0.608 120.936 120.400 -0.121 0.000 2.057 31 K HA -0.134 4.189 4.320 0.004 0.000 0.206 31 K C 2.443 178.964 176.600 -0.131 0.000 1.050 31 K CA 1.637 57.850 56.287 -0.122 0.000 0.935 31 K CB -0.358 32.095 32.500 -0.078 0.000 0.715 31 K HN 0.636 nan 8.250 nan 0.000 0.439 32 S N 1.354 116.985 115.700 -0.115 0.000 2.356 32 S HA -0.193 4.279 4.470 0.004 0.000 0.223 32 S C 1.875 176.339 174.600 -0.227 0.000 1.032 32 S CA 1.218 59.344 58.200 -0.124 0.000 1.005 32 S CB -0.340 62.811 63.200 -0.081 0.000 0.867 32 S HN 0.282 nan 8.310 nan 0.000 0.449 33 E N 2.010 122.022 120.200 -0.312 0.000 2.051 33 E HA -0.055 4.297 4.350 0.004 0.000 0.192 33 E C 2.507 178.582 176.600 -0.875 0.000 0.991 33 E CA 1.133 57.130 56.400 -0.672 0.000 0.799 33 E CB -0.517 28.856 29.700 -0.544 0.000 0.748 33 E HN 0.701 nan 8.360 nan 0.000 0.449 34 A N 1.199 123.746 122.820 -0.456 0.000 1.908 34 A HA -0.184 4.138 4.320 0.004 0.000 0.218 34 A C 2.191 179.681 177.584 -0.156 0.000 1.181 34 A CA 1.213 53.094 52.037 -0.260 0.000 0.627 34 A CB -0.579 18.325 19.000 -0.159 0.000 0.818 34 A HN 0.235 nan 8.150 nan 0.000 0.445 35 L N -0.259 120.874 121.223 -0.151 0.000 2.046 35 L HA -0.044 4.298 4.340 0.004 0.000 0.208 35 L C 2.637 179.479 176.870 -0.046 0.000 1.077 35 L CA 2.212 57.009 54.840 -0.072 0.000 0.747 35 L CB -0.796 41.223 42.059 -0.066 0.000 0.896 35 L HN 0.333 nan 8.230 nan 0.000 0.432 36 A N -1.384 121.363 122.820 -0.121 0.000 1.972 36 A HA -0.201 4.122 4.320 0.004 0.000 0.219 36 A C 1.859 179.555 177.584 0.187 0.000 1.169 36 A CA 1.692 53.716 52.037 -0.022 0.000 0.635 36 A CB -0.875 18.071 19.000 -0.091 0.000 0.810 36 A HN 0.581 nan 8.150 nan 0.000 0.446 37 Y N -0.832 119.492 120.300 0.040 0.000 2.511 37 Y HA 0.156 4.708 4.550 0.005 0.000 0.279 37 Y C 2.077 178.117 175.900 0.233 0.000 1.157 37 Y CA -0.091 58.062 58.100 0.089 0.000 1.300 37 Y CB -0.738 37.700 38.460 -0.035 0.000 1.052 37 Y HN 0.339 nan 8.280 nan 0.000 0.529 38 R N 1.633 122.299 120.500 0.277 0.000 2.139 38 R HA -0.199 4.143 4.340 0.004 0.000 0.243 38 R C 1.719 178.108 176.300 0.149 0.000 1.145 38 R CA 2.054 58.273 56.100 0.199 0.000 0.976 38 R CB 0.020 30.375 30.300 0.093 0.000 0.866 38 R HN 0.613 nan 8.270 nan 0.000 0.449 39 E N -0.296 119.991 120.200 0.145 0.000 2.318 39 E HA 0.088 4.440 4.350 0.004 0.000 0.193 39 E C 0.295 176.958 176.600 0.104 0.000 0.998 39 E CA 0.250 56.705 56.400 0.091 0.000 0.859 39 E CB 0.018 29.762 29.700 0.074 0.000 0.812 39 E HN 0.240 nan 8.360 nan 0.000 0.492 40 A N 2.151 125.091 122.820 0.201 0.000 2.507 40 A HA -0.032 4.291 4.320 0.004 0.000 0.235 40 A C -0.032 177.652 177.584 0.167 0.000 1.070 40 A CA 0.218 52.387 52.037 0.219 0.000 0.768 40 A CB 0.238 19.421 19.000 0.304 0.000 1.011 40 A HN 0.168 nan 8.150 nan 0.000 0.502 41 D N 1.385 121.853 120.400 0.114 0.000 2.563 41 D HA 0.451 5.094 4.640 0.004 0.000 0.222 41 D C -0.558 175.784 176.300 0.070 0.000 1.145 41 D CA 0.009 54.021 54.000 0.018 0.000 1.001 41 D CB -0.690 40.114 40.800 0.005 0.000 1.049 41 D HN 0.343 nan 8.370 nan 0.000 0.515 42 F N -0.529 119.401 119.950 -0.034 0.000 2.654 42 F HA 0.596 5.125 4.527 0.004 0.000 0.334 42 F C 0.485 176.259 175.800 -0.043 0.000 1.078 42 F CA -0.853 57.117 58.000 -0.051 0.000 0.986 42 F CB 1.141 40.101 39.000 -0.067 0.000 1.362 42 F HN -0.201 nan 8.300 nan 0.000 0.498 43 D N 0.308 120.740 120.400 0.054 0.000 2.514 43 D HA 0.287 4.930 4.640 0.004 0.000 0.249 43 D C 0.144 176.474 176.300 0.050 0.000 1.036 43 D CA 0.980 54.948 54.000 -0.053 0.000 0.911 43 D CB 1.341 42.126 40.800 -0.026 0.000 1.145 43 D HN 0.332 nan 8.370 nan 0.000 0.495 44 I N 1.433 122.145 120.570 0.238 0.000 2.545 44 I HA 0.228 4.400 4.170 0.004 0.000 0.292 44 I C -1.204 175.091 176.117 0.296 0.000 1.040 44 I CA -1.008 60.410 61.300 0.197 0.000 1.068 44 I CB 3.025 41.051 38.000 0.042 0.000 1.251 44 I HN -0.209 nan 8.210 nan 0.000 0.424 45 L N 6.254 127.651 121.223 0.290 0.000 2.272 45 L HA 0.424 4.766 4.340 0.004 0.000 0.289 45 L C -0.154 176.799 176.870 0.139 0.000 1.032 45 L CA 0.108 55.065 54.840 0.195 0.000 0.810 45 L CB 1.108 43.329 42.059 0.270 0.000 1.205 45 L HN 0.594 nan 8.230 nan 0.000 0.422 46 E N 4.452 124.712 120.200 0.100 0.000 2.175 46 E HA 0.147 4.500 4.350 0.004 0.000 0.278 46 E C -1.731 175.001 176.600 0.220 0.000 0.969 46 E CA -0.772 55.723 56.400 0.158 0.000 0.796 46 E CB 0.776 30.579 29.700 0.172 0.000 1.104 46 E HN 0.644 nan 8.360 nan 0.000 0.395 47 W N 6.437 127.737 121.300 -0.001 0.000 2.308 47 W HA 0.288 4.950 4.660 0.004 0.000 0.311 47 W C -0.753 175.692 176.519 -0.124 0.000 1.088 47 W CA -1.300 56.009 57.345 -0.061 0.000 1.309 47 W CB 0.732 30.149 29.460 -0.071 0.000 1.229 47 W HN 0.445 nan 8.180 nan 0.000 0.427 48 R N 5.826 126.331 120.500 0.008 0.000 2.429 48 R HA 0.101 4.443 4.340 0.004 0.000 0.302 48 R C 0.802 176.860 176.300 -0.404 0.000 1.268 48 R CA -0.078 55.904 56.100 -0.197 0.000 1.090 48 R CB 0.234 30.478 30.300 -0.093 0.000 1.102 48 R HN 0.523 nan 8.270 nan 0.000 0.522 49 V N 1.850 121.266 119.914 -0.830 0.000 2.759 49 V HA -0.213 3.910 4.120 0.004 0.000 0.256 49 V C 1.934 177.862 176.094 -0.278 0.000 1.080 49 V CA 1.907 63.660 62.300 -0.911 0.000 1.101 49 V CB -0.442 30.636 31.823 -1.241 0.000 0.698 49 V HN 0.638 nan 8.190 nan 0.000 0.477 50 D N -0.664 119.455 120.400 -0.469 0.000 2.310 50 D HA -0.237 4.405 4.640 0.004 0.000 0.212 50 D C 1.591 177.753 176.300 -0.229 0.000 0.965 50 D CA 1.114 54.732 54.000 -0.636 0.000 0.879 50 D CB -0.449 39.645 40.800 -1.178 0.000 0.921 50 D HN 0.572 nan 8.370 nan 0.000 0.510 51 H N -1.111 117.878 119.070 -0.136 0.000 2.548 51 H HA 0.068 4.626 4.556 0.004 0.000 0.265 51 H C -0.162 175.247 175.328 0.135 0.000 0.969 51 H CA -0.186 55.861 56.048 -0.003 0.000 1.155 51 H CB 0.184 29.965 29.762 0.031 0.000 1.394 51 H HN 0.094 nan 8.280 nan 0.000 0.570 52 F N 1.435 121.448 119.950 0.106 0.000 2.424 52 F HA 0.321 4.850 4.527 0.004 0.000 0.356 52 F C 1.184 177.053 175.800 0.115 0.000 1.110 52 F CA -0.670 57.428 58.000 0.163 0.000 1.161 52 F CB 0.849 39.985 39.000 0.225 0.000 1.115 52 F HN -0.052 nan 8.300 nan 0.000 0.507 53 A N 4.327 126.965 122.820 -0.304 0.000 1.972 53 A HA -0.172 4.150 4.320 0.004 0.000 0.219 53 A C 1.496 178.922 177.584 -0.263 0.000 1.169 53 A CA 1.428 53.321 52.037 -0.240 0.000 0.635 53 A CB -0.440 18.433 19.000 -0.212 0.000 0.810 53 A HN 0.718 nan 8.150 nan 0.000 0.446 54 N N -0.079 118.282 118.700 -0.565 0.000 2.327 54 N HA 0.094 4.837 4.740 0.004 0.000 0.231 54 N C 1.001 176.591 175.510 0.133 0.000 1.130 54 N CA 0.248 53.164 53.050 -0.224 0.000 0.845 54 N CB 0.532 38.880 38.487 -0.232 0.000 1.073 54 N HN 0.220 nan 8.380 nan 0.000 0.496 55 V N 0.858 120.908 119.914 0.227 0.000 2.469 55 V HA -0.208 3.914 4.120 0.004 0.000 0.251 55 V C 2.052 178.256 176.094 0.183 0.000 1.064 55 V CA 2.474 64.975 62.300 0.335 0.000 1.066 55 V CB -0.637 31.381 31.823 0.325 0.000 0.667 55 V HN 0.491 nan 8.190 nan 0.000 0.461 56 T N -3.133 111.486 114.554 0.109 0.000 3.160 56 T HA 0.023 4.375 4.350 0.004 0.000 0.257 56 T C 0.780 175.520 174.700 0.066 0.000 1.147 56 T CA 0.741 62.877 62.100 0.060 0.000 1.064 56 T CB -0.576 68.310 68.868 0.031 0.000 0.949 56 T HN 0.472 nan 8.240 nan 0.000 0.526 57 T N 2.082 116.698 114.554 0.103 0.000 2.781 57 T HA 0.663 5.016 4.350 0.004 0.000 0.305 57 T C 1.507 176.288 174.700 0.135 0.000 1.001 57 T CA -0.179 61.981 62.100 0.100 0.000 0.950 57 T CB 1.252 70.177 68.868 0.096 0.000 0.955 57 T HN 0.287 nan 8.240 nan 0.000 0.471 58 A N 3.621 126.497 122.820 0.094 0.000 1.917 58 A HA -0.164 4.158 4.320 0.004 0.000 0.219 58 A C 2.045 179.696 177.584 0.111 0.000 1.182 58 A CA 1.686 53.777 52.037 0.090 0.000 0.633 58 A CB -0.399 18.629 19.000 0.047 0.000 0.819 58 A HN 0.764 nan 8.150 nan 0.000 0.448 59 E N 0.166 120.427 120.200 0.101 0.000 2.106 59 E HA -0.079 4.274 4.350 0.004 0.000 0.192 59 E C 2.180 178.867 176.600 0.145 0.000 0.984 59 E CA 1.339 57.799 56.400 0.100 0.000 0.806 59 E CB -0.353 29.393 29.700 0.076 0.000 0.750 59 E HN 0.531 nan 8.360 nan 0.000 0.458 60 S N 0.094 115.913 115.700 0.199 0.000 2.383 60 S HA -0.100 4.372 4.470 0.004 0.000 0.227 60 S C 2.108 176.950 174.600 0.403 0.000 1.026 60 S CA 0.902 59.288 58.200 0.309 0.000 0.981 60 S CB -0.187 63.224 63.200 0.351 0.000 0.818 60 S HN 0.065 nan 8.310 nan 0.000 0.472 61 V N 2.375 122.521 119.914 0.387 0.000 2.295 61 V HA -0.146 3.976 4.120 0.004 0.000 0.246 61 V C 2.192 178.468 176.094 0.304 0.000 1.049 61 V CA 1.509 64.042 62.300 0.388 0.000 1.024 61 V CB -0.767 31.258 31.823 0.336 0.000 0.648 61 V HN 0.423 nan 8.190 nan 0.000 0.447 62 L N -0.162 121.176 121.223 0.191 0.000 2.046 62 L HA -0.216 4.126 4.340 0.004 0.000 0.208 62 L C 2.610 179.528 176.870 0.080 0.000 1.077 62 L CA 2.044 56.955 54.840 0.117 0.000 0.747 62 L CB -0.664 41.438 42.059 0.073 0.000 0.896 62 L HN 0.451 nan 8.230 nan 0.000 0.432 63 E N 0.542 120.797 120.200 0.091 0.000 2.058 63 E HA -0.264 4.089 4.350 0.004 0.000 0.194 63 E C 2.208 178.801 176.600 -0.010 0.000 0.997 63 E CA 1.398 57.831 56.400 0.055 0.000 0.801 63 E CB 0.012 29.768 29.700 0.093 0.000 0.746 63 E HN 0.463 nan 8.360 nan 0.000 0.450 64 A N 1.041 123.835 122.820 -0.043 0.000 1.898 64 A HA -0.026 4.296 4.320 0.004 0.000 0.216 64 A C 2.379 179.660 177.584 -0.504 0.000 1.181 64 A CA 1.610 53.459 52.037 -0.315 0.000 0.620 64 A CB -0.683 17.970 19.000 -0.580 0.000 0.819 64 A HN 0.413 nan 8.150 nan 0.000 0.442 65 A N -0.345 122.297 122.820 -0.297 0.000 1.902 65 A HA 0.093 4.416 4.320 0.004 0.000 0.217 65 A C 2.397 179.910 177.584 -0.117 0.000 1.181 65 A CA 1.968 53.910 52.037 -0.158 0.000 0.623 65 A CB -1.371 17.727 19.000 0.164 0.000 0.818 65 A HN 0.716 nan 8.150 nan 0.000 0.443 66 G N -0.631 108.126 108.800 -0.071 0.000 2.418 66 G HA2 0.025 3.987 3.960 0.004 0.000 0.217 66 G HA3 0.025 3.987 3.960 0.004 0.000 0.217 66 G C 1.732 176.586 174.900 -0.077 0.000 1.158 66 G CA 1.399 46.470 45.100 -0.050 0.000 0.771 66 G HN 0.792 nan 8.290 nan 0.000 0.545 67 A N 0.762 123.513 122.820 -0.115 0.000 1.902 67 A HA 0.041 4.363 4.320 0.004 0.000 0.217 67 A C 2.399 179.898 177.584 -0.143 0.000 1.181 67 A CA 1.304 53.270 52.037 -0.118 0.000 0.623 67 A CB -0.345 18.578 19.000 -0.130 0.000 0.818 67 A HN 0.380 nan 8.150 nan 0.000 0.443 68 I N -1.170 119.269 120.570 -0.218 0.000 2.179 68 I HA -0.240 3.933 4.170 0.004 0.000 0.242 68 I C 2.751 178.812 176.117 -0.094 0.000 1.088 68 I CA 1.059 62.239 61.300 -0.200 0.000 1.357 68 I CB -0.360 37.455 38.000 -0.307 0.000 1.051 68 I HN 0.226 nan 8.210 nan 0.000 0.409 69 R N 0.972 121.429 120.500 -0.072 0.000 2.103 69 R HA -0.205 4.137 4.340 0.004 0.000 0.242 69 R C 2.058 178.345 176.300 -0.021 0.000 1.142 69 R CA 1.606 57.691 56.100 -0.025 0.000 0.960 69 R CB -0.554 29.738 30.300 -0.014 0.000 0.858 69 R HN 0.535 nan 8.270 nan 0.000 0.439 70 E N -0.140 120.040 120.200 -0.034 0.000 2.153 70 E HA -0.128 4.224 4.350 0.004 0.000 0.194 70 E C 1.995 178.582 176.600 -0.022 0.000 0.988 70 E CA 0.962 57.347 56.400 -0.025 0.000 0.811 70 E CB -0.021 29.661 29.700 -0.030 0.000 0.746 70 E HN 0.362 nan 8.360 nan 0.000 0.466 71 I N 0.463 121.015 120.570 -0.030 0.000 2.429 71 I HA -0.064 4.108 4.170 0.004 0.000 0.247 71 I C 0.702 176.820 176.117 0.002 0.000 1.099 71 I CA 0.355 61.642 61.300 -0.021 0.000 1.422 71 I CB 0.423 38.398 38.000 -0.041 0.000 1.112 71 I HN -0.013 nan 8.210 nan 0.000 0.430 72 I N 2.080 122.657 120.570 0.013 0.000 2.347 72 I HA 0.092 4.264 4.170 0.004 0.000 0.283 72 I C 1.240 177.373 176.117 0.027 0.000 1.058 72 I CA 0.186 61.512 61.300 0.044 0.000 1.202 72 I CB 0.429 38.489 38.000 0.101 0.000 1.386 72 I HN 0.198 nan 8.210 nan 0.000 0.475 73 T N -0.464 114.097 114.554 0.012 0.000 3.037 73 T HA -0.012 4.340 4.350 0.004 0.000 0.251 73 T C 0.995 175.697 174.700 0.004 0.000 1.079 73 T CA 0.276 62.380 62.100 0.007 0.000 1.067 73 T CB 0.173 69.041 68.868 0.001 0.000 0.948 73 T HN 0.476 nan 8.240 nan 0.000 0.496 74 D N 1.247 121.642 120.400 -0.008 0.000 2.277 74 D HA 0.069 4.711 4.640 0.004 0.000 0.209 74 D C 0.571 176.857 176.300 -0.024 0.000 0.970 74 D CA 0.316 54.302 54.000 -0.022 0.000 0.874 74 D CB -0.073 40.698 40.800 -0.049 0.000 0.982 74 D HN 0.343 nan 8.370 nan 0.000 0.504 75 K N 1.222 121.608 120.400 -0.023 0.000 2.110 75 K HA 0.429 4.751 4.320 0.004 0.000 0.263 75 K C -2.623 174.006 176.600 0.048 0.000 0.975 75 K CA -2.119 54.161 56.287 -0.013 0.000 0.895 75 K CB 1.346 33.808 32.500 -0.063 0.000 1.060 75 K HN -0.094 nan 8.250 nan 0.000 0.448 76 P HA -0.095 nan 4.420 nan 0.000 0.264 76 P C -1.013 176.348 177.300 0.101 0.000 1.183 76 P CA -0.168 62.971 63.100 0.067 0.000 0.763 76 P CB 0.345 32.076 31.700 0.052 0.000 0.807 77 L N 5.149 126.436 121.223 0.106 0.000 2.280 77 L HA 0.473 4.816 4.340 0.004 0.000 0.287 77 L C -1.145 175.822 176.870 0.163 0.000 1.023 77 L CA -0.784 54.142 54.840 0.143 0.000 0.819 77 L CB 0.678 42.821 42.059 0.140 0.000 1.212 77 L HN 0.136 nan 8.230 nan 0.000 0.420 78 L N 5.848 127.180 121.223 0.182 0.000 2.282 78 L HA 0.518 4.860 4.340 0.004 0.000 0.288 78 L C -1.329 175.706 176.870 0.274 0.000 1.033 78 L CA -0.058 54.897 54.840 0.192 0.000 0.807 78 L CB 1.087 43.231 42.059 0.141 0.000 1.209 78 L HN 0.584 nan 8.230 nan 0.000 0.423 79 F N 4.467 124.487 119.950 0.116 0.000 2.385 79 F HA 0.598 5.128 4.527 0.004 0.000 0.360 79 F C -0.390 175.438 175.800 0.048 0.000 1.122 79 F CA 0.013 58.072 58.000 0.097 0.000 1.090 79 F CB 0.980 40.024 39.000 0.073 0.000 1.150 79 F HN 0.544 nan 8.300 nan 0.000 0.472 80 T N 7.650 122.032 114.554 -0.286 0.000 2.906 80 T HA 0.243 4.596 4.350 0.004 0.000 0.302 80 T C -1.243 173.291 174.700 -0.277 0.000 1.002 80 T CA -0.291 61.721 62.100 -0.146 0.000 0.988 80 T CB 0.393 69.258 68.868 -0.005 0.000 0.972 80 T HN 0.444 nan 8.240 nan 0.000 0.447 81 F N 4.237 124.054 119.950 -0.222 0.000 2.350 81 F HA 0.607 5.137 4.527 0.004 0.000 0.365 81 F C 0.399 176.235 175.800 0.060 0.000 1.122 81 F CA -1.168 56.759 58.000 -0.121 0.000 1.139 81 F CB 0.481 39.477 39.000 -0.007 0.000 1.220 81 F HN 0.316 nan 8.300 nan 0.000 0.499 82 R N 4.234 124.522 120.500 -0.353 0.000 2.316 82 R HA 0.247 4.590 4.340 0.004 0.000 0.314 82 R C -0.166 175.968 176.300 -0.278 0.000 1.069 82 R CA -0.057 55.920 56.100 -0.205 0.000 0.959 82 R CB 0.338 30.495 30.300 -0.238 0.000 0.987 82 R HN 0.703 nan 8.270 nan 0.000 0.446 83 S N 3.370 119.048 115.700 -0.037 0.000 2.584 83 S HA 0.225 4.697 4.470 0.004 0.000 0.270 83 S C 1.377 175.941 174.600 -0.060 0.000 1.346 83 S CA -0.236 57.975 58.200 0.019 0.000 1.018 83 S CB 1.468 64.608 63.200 -0.100 0.000 0.899 83 S HN 0.713 nan 8.310 nan 0.000 0.542 84 A N 2.090 124.902 122.820 -0.014 0.000 1.908 84 A HA -0.146 4.176 4.320 0.004 0.000 0.218 84 A C 2.165 179.720 177.584 -0.049 0.000 1.181 84 A CA 1.903 53.908 52.037 -0.054 0.000 0.627 84 A CB -0.996 17.993 19.000 -0.018 0.000 0.818 84 A HN 0.973 nan 8.150 nan 0.000 0.445 85 K N -0.069 120.316 120.400 -0.025 0.000 2.113 85 K HA -0.169 4.154 4.320 0.004 0.000 0.208 85 K C 0.663 177.282 176.600 0.032 0.000 1.047 85 K CA 1.719 58.005 56.287 -0.001 0.000 0.928 85 K CB -0.115 32.385 32.500 -0.001 0.000 0.716 85 K HN 0.618 nan 8.250 nan 0.000 0.446 86 E N -0.952 119.264 120.200 0.026 0.000 2.499 86 E HA 0.121 4.474 4.350 0.004 0.000 0.207 86 E C 0.157 176.767 176.600 0.017 0.000 1.034 86 E CA 0.251 56.708 56.400 0.095 0.000 1.098 86 E CB 0.929 30.710 29.700 0.136 0.000 1.148 86 E HN 0.576 nan 8.360 nan 0.000 0.447 87 G N 0.911 109.634 108.800 -0.129 0.000 2.176 87 G HA2 -0.240 3.722 3.960 0.004 0.000 0.232 87 G HA3 -0.240 3.722 3.960 0.004 0.000 0.232 87 G C 0.623 175.297 174.900 -0.377 0.000 0.986 87 G CA -0.353 44.504 45.100 -0.405 0.000 0.643 87 G HN 0.511 nan 8.290 nan 0.000 0.522 88 G N -0.470 108.165 108.800 -0.276 0.000 2.636 88 G HA2 0.468 4.431 3.960 0.004 0.000 0.246 88 G HA3 0.468 4.431 3.960 0.004 0.000 0.246 88 G C 0.717 175.430 174.900 -0.312 0.000 1.216 88 G CA 0.206 45.112 45.100 -0.324 0.000 0.854 88 G HN 0.149 nan 8.290 nan 0.000 0.572 89 E N -0.225 119.742 120.200 -0.389 0.000 2.481 89 E HA 0.025 4.377 4.350 0.004 0.000 0.195 89 E C 0.780 177.242 176.600 -0.229 0.000 1.047 89 E CA 0.722 56.907 56.400 -0.358 0.000 0.867 89 E CB 0.398 29.752 29.700 -0.576 0.000 0.858 89 E HN 0.554 nan 8.360 nan 0.000 0.513 90 Q N -0.892 118.805 119.800 -0.171 0.000 2.501 90 Q HA 0.647 4.989 4.340 0.004 0.000 0.288 90 Q C -1.347 174.722 176.000 0.116 0.000 1.051 90 Q CA -0.716 55.085 55.803 -0.002 0.000 0.788 90 Q CB 2.516 31.314 28.738 0.100 0.000 1.469 90 Q HN 0.016 nan 8.270 nan 0.000 0.416 91 A N 1.757 124.645 122.820 0.114 0.000 2.317 91 A HA 0.841 5.164 4.320 0.004 0.000 0.327 91 A C -1.102 176.546 177.584 0.108 0.000 1.178 91 A CA -0.396 51.704 52.037 0.106 0.000 0.817 91 A CB 0.581 19.602 19.000 0.035 0.000 1.189 91 A HN 0.580 nan 8.150 nan 0.000 0.489 92 L N 1.435 122.701 121.223 0.071 0.000 2.409 92 L HA 0.497 4.840 4.340 0.004 0.000 0.262 92 L C 0.687 177.543 176.870 -0.024 0.000 0.992 92 L CA -0.891 53.933 54.840 -0.026 0.000 0.817 92 L CB 2.665 44.604 42.059 -0.200 0.000 1.350 92 L HN 0.922 nan 8.230 nan 0.000 0.411 93 T N -2.766 111.775 114.554 -0.023 0.000 2.802 93 T HA 0.051 4.403 4.350 0.004 0.000 0.305 93 T C 1.117 175.819 174.700 0.003 0.000 1.053 93 T CA -0.150 61.943 62.100 -0.012 0.000 1.058 93 T CB 0.959 69.820 68.868 -0.010 0.000 0.988 93 T HN 0.658 nan 8.240 nan 0.000 0.539 94 T N 1.960 116.521 114.554 0.013 0.000 2.665 94 T HA -0.053 4.300 4.350 0.004 0.000 0.268 94 T C 2.301 177.047 174.700 0.076 0.000 1.035 94 T CA 1.773 63.906 62.100 0.055 0.000 1.151 94 T CB -1.108 67.785 68.868 0.040 0.000 0.862 94 T HN 0.869 nan 8.240 nan 0.000 0.438 95 G N 0.699 109.514 108.800 0.024 0.000 2.440 95 G HA2 -0.245 3.717 3.960 0.004 0.000 0.218 95 G HA3 -0.245 3.717 3.960 0.004 0.000 0.218 95 G C 1.523 176.411 174.900 -0.020 0.000 1.154 95 G CA 0.719 45.818 45.100 -0.002 0.000 0.767 95 G HN 0.485 nan 8.290 nan 0.000 0.552 96 Q N -1.108 118.678 119.800 -0.023 0.000 2.084 96 Q HA -0.128 4.214 4.340 0.004 0.000 0.202 96 Q C 2.243 178.193 176.000 -0.083 0.000 0.978 96 Q CA 1.372 57.139 55.803 -0.059 0.000 0.844 96 Q CB -0.297 28.397 28.738 -0.074 0.000 0.898 96 Q HN 0.638 nan 8.270 nan 0.000 0.426 97 Y N 1.139 121.319 120.300 -0.200 0.000 2.145 97 Y HA -0.261 4.292 4.550 0.004 0.000 0.286 97 Y C 1.899 177.725 175.900 -0.123 0.000 1.145 97 Y CA 1.317 59.281 58.100 -0.227 0.000 1.148 97 Y CB -0.110 38.255 38.460 -0.159 0.000 0.981 97 Y HN 0.043 nan 8.280 nan 0.000 0.507 98 I N 0.528 121.040 120.570 -0.096 0.000 2.226 98 I HA -0.268 3.905 4.170 0.004 0.000 0.245 98 I C 1.847 177.834 176.117 -0.217 0.000 1.100 98 I CA 1.576 62.762 61.300 -0.190 0.000 1.374 98 I CB -1.337 36.618 38.000 -0.074 0.000 1.057 98 I HN 0.285 nan 8.210 nan 0.000 0.413 99 D N 0.629 120.931 120.400 -0.164 0.000 2.144 99 D HA -0.153 4.490 4.640 0.004 0.000 0.200 99 D C 2.187 178.386 176.300 -0.167 0.000 0.978 99 D CA 0.764 54.665 54.000 -0.165 0.000 0.833 99 D CB -0.262 40.469 40.800 -0.116 0.000 0.961 99 D HN 0.185 nan 8.370 nan 0.000 0.470 100 L N 1.259 122.385 121.223 -0.162 0.000 2.012 100 L HA -0.141 4.202 4.340 0.004 0.000 0.210 100 L C 1.649 178.417 176.870 -0.170 0.000 1.073 100 L CA 1.653 56.420 54.840 -0.120 0.000 0.748 100 L CB -0.538 41.453 42.059 -0.114 0.000 0.891 100 L HN -0.064 nan 8.230 nan 0.000 0.431 101 N N -0.301 118.263 118.700 -0.228 0.000 2.166 101 N HA -0.166 4.576 4.740 0.004 0.000 0.186 101 N C 1.925 177.279 175.510 -0.260 0.000 1.019 101 N CA 1.357 54.256 53.050 -0.252 0.000 0.856 101 N CB -0.160 38.159 38.487 -0.280 0.000 0.993 101 N HN 0.439 nan 8.380 nan 0.000 0.426 102 R N 0.870 121.223 120.500 -0.244 0.000 2.081 102 R HA 0.005 4.348 4.340 0.004 0.000 0.235 102 R C 2.299 178.501 176.300 -0.163 0.000 1.131 102 R CA 1.280 57.242 56.100 -0.230 0.000 0.960 102 R CB -0.279 29.763 30.300 -0.429 0.000 0.856 102 R HN 0.160 nan 8.270 nan 0.000 0.436 103 A N 1.282 123.988 122.820 -0.190 0.000 1.902 103 A HA -0.112 4.210 4.320 0.004 0.000 0.217 103 A C 2.375 179.827 177.584 -0.220 0.000 1.181 103 A CA 1.661 53.605 52.037 -0.156 0.000 0.623 103 A CB -0.642 18.288 19.000 -0.116 0.000 0.818 103 A HN 0.399 nan 8.150 nan 0.000 0.443 104 A N -0.531 122.044 122.820 -0.408 0.000 1.902 104 A HA -0.017 4.306 4.320 0.004 0.000 0.217 104 A C 2.239 179.621 177.584 -0.336 0.000 1.181 104 A CA 1.826 53.505 52.037 -0.596 0.000 0.623 104 A CB -0.979 17.141 19.000 -1.467 0.000 0.818 104 A HN 0.391 nan 8.150 nan 0.000 0.443 105 V N 0.732 120.490 119.914 -0.261 0.000 2.295 105 V HA -0.252 3.871 4.120 0.004 0.000 0.246 105 V C 2.116 178.084 176.094 -0.210 0.000 1.049 105 V CA 2.345 64.536 62.300 -0.182 0.000 1.024 105 V CB -0.814 30.931 31.823 -0.129 0.000 0.648 105 V HN 0.504 nan 8.190 nan 0.000 0.447 106 D N 0.288 120.563 120.400 -0.208 0.000 2.218 106 D HA -0.117 4.526 4.640 0.004 0.000 0.204 106 D C 2.404 178.665 176.300 -0.064 0.000 0.976 106 D CA 1.600 55.501 54.000 -0.165 0.000 0.853 106 D CB -0.244 40.516 40.800 -0.067 0.000 0.939 106 D HN 0.614 nan 8.370 nan 0.000 0.481 107 S N -0.379 115.277 115.700 -0.073 0.000 2.399 107 S HA -0.040 4.433 4.470 0.004 0.000 0.231 107 S C 1.988 176.580 174.600 -0.013 0.000 1.022 107 S CA 1.475 59.653 58.200 -0.036 0.000 0.983 107 S CB -0.389 62.785 63.200 -0.044 0.000 0.803 107 S HN 0.341 nan 8.310 nan 0.000 0.480 108 G N 0.856 109.647 108.800 -0.015 0.000 2.184 108 G HA2 -0.247 3.715 3.960 0.004 0.000 0.264 108 G HA3 -0.247 3.715 3.960 0.004 0.000 0.264 108 G C 0.553 175.461 174.900 0.013 0.000 0.975 108 G CA 0.555 45.661 45.100 0.009 0.000 0.642 108 G HN 0.575 nan 8.290 nan 0.000 0.536 109 L N 0.134 121.362 121.223 0.007 0.000 2.529 109 L HA 0.360 4.702 4.340 0.004 0.000 0.223 109 L C 1.292 178.190 176.870 0.047 0.000 1.113 109 L CA 0.740 55.595 54.840 0.024 0.000 0.861 109 L CB 0.403 42.478 42.059 0.027 0.000 1.012 109 L HN 0.420 nan 8.230 nan 0.000 0.461 110 V N -5.138 114.799 119.914 0.037 0.000 2.680 110 V HA 0.403 4.525 4.120 0.004 0.000 0.309 110 V C 0.069 176.194 176.094 0.053 0.000 1.052 110 V CA -0.740 61.604 62.300 0.073 0.000 0.908 110 V CB 2.073 33.959 31.823 0.104 0.000 1.001 110 V HN -0.007 nan 8.190 nan 0.000 0.431 111 D N 3.142 123.581 120.400 0.065 0.000 2.271 111 D HA 0.215 4.857 4.640 0.004 0.000 0.206 111 D C 0.377 176.678 176.300 0.001 0.000 0.967 111 D CA 1.385 55.409 54.000 0.039 0.000 0.867 111 D CB 0.541 41.367 40.800 0.044 0.000 0.960 111 D HN 0.584 nan 8.370 nan 0.000 0.509 112 M N 0.405 120.025 119.600 0.033 0.000 2.520 112 M HA 0.402 4.885 4.480 0.004 0.000 0.283 112 M C -1.113 175.241 176.300 0.091 0.000 1.237 112 M CA -0.795 54.515 55.300 0.016 0.000 0.885 112 M CB 3.546 36.150 32.600 0.006 0.000 1.727 112 M HN -0.216 nan 8.290 nan 0.000 0.468 113 I N -2.120 118.497 120.570 0.078 0.000 2.740 113 I HA 0.670 4.843 4.170 0.004 0.000 0.303 113 I C -1.259 174.933 176.117 0.126 0.000 1.044 113 I CA -0.648 60.738 61.300 0.144 0.000 1.064 113 I CB 2.122 40.176 38.000 0.091 0.000 1.249 113 I HN 0.527 nan 8.210 nan 0.000 0.433 114 D N 5.695 126.195 120.400 0.166 0.000 2.303 114 D HA 0.489 5.131 4.640 0.004 0.000 0.236 114 D C -1.378 175.026 176.300 0.173 0.000 1.068 114 D CA -0.237 53.856 54.000 0.155 0.000 0.830 114 D CB 1.711 42.613 40.800 0.170 0.000 1.109 114 D HN 0.593 nan 8.370 nan 0.000 0.496 115 L N 3.139 124.452 121.223 0.150 0.000 2.341 115 L HA 0.349 4.691 4.340 0.004 0.000 0.278 115 L C 0.372 177.356 176.870 0.191 0.000 1.005 115 L CA -0.870 54.086 54.840 0.194 0.000 0.818 115 L CB 2.126 44.245 42.059 0.100 0.000 1.259 115 L HN 0.281 nan 8.230 nan 0.000 0.418 116 E N 2.185 122.545 120.200 0.267 0.000 2.290 116 E HA 0.010 4.362 4.350 0.004 0.000 0.277 116 E C 0.628 177.256 176.600 0.046 0.000 1.035 116 E CA -0.400 56.084 56.400 0.140 0.000 0.873 116 E CB 1.714 31.487 29.700 0.121 0.000 1.029 116 E HN 0.411 nan 8.360 nan 0.000 0.419 117 L N 3.857 125.028 121.223 -0.087 0.000 2.021 117 L HA -0.215 4.128 4.340 0.004 0.000 0.215 117 L C 1.013 177.701 176.870 -0.304 0.000 1.074 117 L CA 1.940 56.607 54.840 -0.287 0.000 0.760 117 L CB -0.198 41.517 42.059 -0.574 0.000 0.889 117 L HN 0.541 nan 8.230 nan 0.000 0.433 118 F N -0.562 119.409 119.950 0.035 0.000 2.663 118 F HA 0.161 4.691 4.527 0.004 0.000 0.299 118 F C 2.013 177.820 175.800 0.012 0.000 1.143 118 F CA 0.288 58.300 58.000 0.020 0.000 1.387 118 F CB -1.306 37.703 39.000 0.014 0.000 1.019 118 F HN -0.027 nan 8.300 nan 0.000 0.523 119 T N -0.429 114.208 114.554 0.138 0.000 2.788 119 T HA 0.199 4.552 4.350 0.004 0.000 0.268 119 T C 1.069 175.830 174.700 0.101 0.000 1.044 119 T CA 1.422 63.580 62.100 0.096 0.000 1.139 119 T CB -0.381 68.583 68.868 0.161 0.000 0.867 119 T HN 0.450 nan 8.240 nan 0.000 0.454 120 G N 0.321 109.187 108.800 0.110 0.000 2.326 120 G HA2 0.154 4.117 3.960 0.004 0.000 0.299 120 G HA3 0.154 4.117 3.960 0.004 0.000 0.299 120 G C -0.496 174.447 174.900 0.072 0.000 1.643 120 G CA -0.529 44.625 45.100 0.090 0.000 0.916 120 G HN -0.057 nan 8.290 nan 0.000 0.700 121 D N 0.844 121.283 120.400 0.066 0.000 2.117 121 D HA -0.056 4.587 4.640 0.004 0.000 0.197 121 D C 1.924 178.245 176.300 0.036 0.000 0.987 121 D CA 1.481 55.509 54.000 0.046 0.000 0.829 121 D CB 0.216 41.042 40.800 0.045 0.000 0.961 121 D HN 0.460 nan 8.370 nan 0.000 0.460 122 D N 0.480 120.900 120.400 0.035 0.000 2.097 122 D HA -0.123 4.520 4.640 0.004 0.000 0.195 122 D C 2.008 178.322 176.300 0.024 0.000 0.989 122 D CA 0.921 54.937 54.000 0.027 0.000 0.827 122 D CB -0.202 40.612 40.800 0.023 0.000 0.966 122 D HN 0.222 nan 8.370 nan 0.000 0.456 123 E N 0.149 120.368 120.200 0.032 0.000 2.072 123 E HA -0.083 4.269 4.350 0.004 0.000 0.191 123 E C 2.315 178.934 176.600 0.030 0.000 0.985 123 E CA 0.291 56.709 56.400 0.030 0.000 0.801 123 E CB -0.262 29.471 29.700 0.055 0.000 0.750 123 E HN 0.077 nan 8.360 nan 0.000 0.452 124 V N 1.157 121.096 119.914 0.042 0.000 2.307 124 V HA -0.275 3.847 4.120 0.004 0.000 0.245 124 V C 1.960 178.059 176.094 0.009 0.000 1.045 124 V CA 1.867 64.186 62.300 0.032 0.000 1.024 124 V CB -0.393 31.449 31.823 0.030 0.000 0.651 124 V HN 0.212 nan 8.190 nan 0.000 0.449 125 K N 0.375 120.783 120.400 0.014 0.000 2.057 125 K HA -0.127 4.195 4.320 0.004 0.000 0.207 125 K C 2.298 178.906 176.600 0.014 0.000 1.049 125 K CA 1.516 57.811 56.287 0.013 0.000 0.931 125 K CB -0.435 32.078 32.500 0.022 0.000 0.714 125 K HN 0.473 nan 8.250 nan 0.000 0.440 126 A N 0.905 123.735 122.820 0.016 0.000 1.898 126 A HA -0.131 4.191 4.320 0.004 0.000 0.216 126 A C 2.181 179.783 177.584 0.030 0.000 1.181 126 A CA 1.929 53.979 52.037 0.023 0.000 0.620 126 A CB -0.808 18.195 19.000 0.004 0.000 0.819 126 A HN 0.257 nan 8.150 nan 0.000 0.442 127 T N -0.578 113.975 114.554 -0.002 0.000 2.896 127 T HA -0.046 4.306 4.350 0.004 0.000 0.263 127 T C 1.855 176.546 174.700 -0.014 0.000 1.050 127 T CA 1.241 63.337 62.100 -0.007 0.000 1.140 127 T CB -0.312 68.525 68.868 -0.052 0.000 0.877 127 T HN 0.128 nan 8.240 nan 0.000 0.457 128 V N 1.725 121.594 119.914 -0.075 0.000 2.287 128 V HA -0.129 3.994 4.120 0.004 0.000 0.248 128 V C 2.878 178.788 176.094 -0.307 0.000 1.053 128 V CA 2.087 64.243 62.300 -0.240 0.000 1.027 128 V CB -1.353 30.355 31.823 -0.191 0.000 0.646 128 V HN 0.595 nan 8.190 nan 0.000 0.447 129 G N -1.744 107.010 108.800 -0.076 0.000 2.418 129 G HA2 -0.338 3.624 3.960 0.004 0.000 0.217 129 G HA3 -0.338 3.624 3.960 0.004 0.000 0.217 129 G C 1.569 176.525 174.900 0.093 0.000 1.158 129 G CA 1.140 46.257 45.100 0.030 0.000 0.771 129 G HN 0.537 nan 8.290 nan 0.000 0.545 130 Y N 1.926 122.226 120.300 -0.000 0.000 2.181 130 Y HA -0.018 4.534 4.550 0.004 0.000 0.288 130 Y C 2.972 178.947 175.900 0.125 0.000 1.146 130 Y CA 1.468 59.610 58.100 0.068 0.000 1.164 130 Y CB -0.309 38.152 38.460 0.000 0.000 0.982 130 Y HN 0.256 nan 8.280 nan 0.000 0.515 131 A N -0.548 122.334 122.820 0.103 0.000 1.877 131 A HA -0.237 4.086 4.320 0.004 0.000 0.216 131 A C 1.927 179.605 177.584 0.156 0.000 1.186 131 A CA 2.020 54.092 52.037 0.057 0.000 0.620 131 A CB -1.308 17.681 19.000 -0.018 0.000 0.822 131 A HN 0.745 nan 8.150 nan 0.000 0.443 132 H N -0.377 118.757 119.070 0.107 0.000 2.387 132 H HA -0.170 4.389 4.556 0.004 0.000 0.299 132 H C 2.355 177.695 175.328 0.020 0.000 1.099 132 H CA 1.391 57.501 56.048 0.104 0.000 1.315 132 H CB -0.003 29.814 29.762 0.092 0.000 1.380 132 H HN 0.831 nan 8.280 nan 0.000 0.513 133 Q N 0.852 120.702 119.800 0.084 0.000 2.364 133 Q HA -0.144 4.198 4.340 0.004 0.000 0.207 133 Q C 0.542 176.381 176.000 -0.269 0.000 0.970 133 Q CA 1.517 57.256 55.803 -0.106 0.000 0.888 133 Q CB 0.022 28.653 28.738 -0.178 0.000 0.951 133 Q HN 0.601 nan 8.270 nan 0.000 0.469 134 H N 0.350 119.337 119.070 -0.138 0.000 2.505 134 H HA 0.245 4.804 4.556 0.004 0.000 0.289 134 H C -0.501 174.813 175.328 -0.023 0.000 1.052 134 H CA -0.042 55.933 56.048 -0.122 0.000 1.156 134 H CB 0.500 30.146 29.762 -0.194 0.000 1.507 134 H HN 0.302 nan 8.280 nan 0.000 0.548 135 N N -0.024 118.745 118.700 0.114 0.000 2.747 135 N HA -0.152 4.590 4.740 0.004 0.000 0.249 135 N C -1.106 174.593 175.510 0.316 0.000 1.107 135 N CA 0.606 53.754 53.050 0.163 0.000 0.707 135 N CB -1.559 36.945 38.487 0.029 0.000 1.054 135 N HN 0.137 nan 8.380 nan 0.000 0.555 136 V N -0.059 120.026 119.914 0.286 0.000 2.417 136 V HA 0.769 4.891 4.120 0.004 0.000 0.291 136 V C 0.749 176.886 176.094 0.072 0.000 1.024 136 V CA -0.803 61.578 62.300 0.136 0.000 0.861 136 V CB 1.766 33.628 31.823 0.065 0.000 0.985 136 V HN 0.362 nan 8.190 nan 0.000 0.436 137 A N 4.714 127.341 122.820 -0.322 0.000 2.322 137 A HA 0.747 5.070 4.320 0.004 0.000 0.269 137 A C -0.436 177.076 177.584 -0.119 0.000 1.094 137 A CA -0.367 51.377 52.037 -0.489 0.000 0.807 137 A CB 0.899 19.336 19.000 -0.937 0.000 1.047 137 A HN 0.698 nan 8.150 nan 0.000 0.487 138 V N 2.992 122.900 119.914 -0.010 0.000 2.409 138 V HA 0.292 4.415 4.120 0.004 0.000 0.291 138 V C -0.253 175.861 176.094 0.033 0.000 1.020 138 V CA -0.148 62.164 62.300 0.020 0.000 0.848 138 V CB 1.206 33.037 31.823 0.013 0.000 0.990 138 V HN 0.704 nan 8.190 nan 0.000 0.430 139 I N 5.496 126.091 120.570 0.042 0.000 2.325 139 I HA 0.393 4.565 4.170 0.004 0.000 0.291 139 I C 0.049 176.204 176.117 0.063 0.000 1.019 139 I CA 0.003 61.337 61.300 0.057 0.000 1.302 139 I CB 1.272 39.320 38.000 0.080 0.000 1.401 139 I HN 0.564 nan 8.210 nan 0.000 0.485 140 M N 7.131 126.757 119.600 0.044 0.000 2.238 140 M HA 0.381 4.863 4.480 0.004 0.000 0.350 140 M C -0.317 175.993 176.300 0.017 0.000 1.138 140 M CA -0.154 55.164 55.300 0.031 0.000 1.040 140 M CB 1.183 33.784 32.600 0.002 0.000 1.639 140 M HN 0.690 nan 8.290 nan 0.000 0.451 141 S N 4.168 119.888 115.700 0.032 0.000 2.600 141 S HA 0.672 5.144 4.470 0.004 0.000 0.300 141 S C -1.099 173.497 174.600 -0.005 0.000 1.087 141 S CA -0.924 57.285 58.200 0.015 0.000 0.965 141 S CB 1.969 65.228 63.200 0.098 0.000 1.089 141 S HN 0.865 nan 8.310 nan 0.000 0.496 142 N N 0.198 118.858 118.700 -0.067 0.000 2.308 142 N HA 0.343 5.085 4.740 0.004 0.000 0.283 142 N C -2.260 173.158 175.510 -0.154 0.000 1.105 142 N CA -0.284 52.751 53.050 -0.025 0.000 0.840 142 N CB 1.892 40.347 38.487 -0.054 0.000 1.633 142 N HN 0.848 nan 8.380 nan 0.000 0.476 143 H N 0.295 119.344 119.070 -0.035 0.000 2.771 143 H HA 0.311 4.869 4.556 0.004 0.000 0.361 143 H C -1.389 173.864 175.328 -0.125 0.000 1.108 143 H CA -0.537 55.404 56.048 -0.179 0.000 1.201 143 H CB 1.915 31.568 29.762 -0.181 0.000 1.681 143 H HN 0.346 nan 8.280 nan 0.000 0.534 144 D N 3.382 123.702 120.400 -0.133 0.000 2.440 144 D HA 0.094 4.737 4.640 0.004 0.000 0.252 144 D C -0.353 175.821 176.300 -0.209 0.000 1.180 144 D CA -0.369 53.598 54.000 -0.054 0.000 0.894 144 D CB 0.405 41.196 40.800 -0.016 0.000 1.111 144 D HN 0.424 nan 8.370 nan 0.000 0.544 145 F N 1.539 121.367 119.950 -0.203 0.000 2.811 145 F HA 0.095 4.624 4.527 0.004 0.000 0.301 145 F C 1.758 177.141 175.800 -0.696 0.000 1.151 145 F CA 0.456 58.183 58.000 -0.456 0.000 1.412 145 F CB 0.353 39.006 39.000 -0.578 0.000 1.113 145 F HN 0.486 nan 8.300 nan 0.000 0.579 146 H N -0.811 118.339 119.070 0.135 0.000 3.457 146 H HA 0.269 4.827 4.556 0.004 0.000 0.255 146 H C 0.311 175.662 175.328 0.038 0.000 1.082 146 H CA 0.192 56.288 56.048 0.081 0.000 1.189 146 H CB 0.630 30.435 29.762 0.072 0.000 1.511 146 H HN 0.211 nan 8.280 nan 0.000 0.527 147 K N 0.050 120.506 120.400 0.094 0.000 2.571 147 K HA 0.467 4.790 4.320 0.004 0.000 0.289 147 K C -1.295 175.308 176.600 0.005 0.000 1.028 147 K CA -0.809 55.508 56.287 0.049 0.000 0.895 147 K CB 1.821 34.355 32.500 0.057 0.000 1.534 147 K HN -0.244 nan 8.250 nan 0.000 0.421 148 T N 2.807 117.359 114.554 -0.002 0.000 2.788 148 T HA 0.376 4.728 4.350 0.004 0.000 0.296 148 T C -2.501 172.194 174.700 -0.008 0.000 1.009 148 T CA -1.242 60.847 62.100 -0.018 0.000 0.949 148 T CB 1.168 70.021 68.868 -0.026 0.000 0.946 148 T HN 0.395 nan 8.240 nan 0.000 0.453 149 P HA 0.337 nan 4.420 nan 0.000 0.271 149 P C -0.349 176.950 177.300 -0.002 0.000 1.244 149 P CA -0.574 62.527 63.100 0.002 0.000 0.793 149 P CB 0.362 32.068 31.700 0.010 0.000 0.984 150 A N 1.060 123.881 122.820 0.003 0.000 2.520 150 A HA 0.325 4.647 4.320 0.004 0.000 0.235 150 A C 1.680 179.266 177.584 0.003 0.000 1.065 150 A CA 0.442 52.480 52.037 0.002 0.000 0.764 150 A CB -0.598 18.406 19.000 0.007 0.000 1.002 150 A HN 0.599 nan 8.150 nan 0.000 0.502 151 A N 0.837 123.657 122.820 0.000 0.000 1.917 151 A HA -0.183 4.139 4.320 0.004 0.000 0.219 151 A C 1.880 179.475 177.584 0.018 0.000 1.182 151 A CA 2.366 54.404 52.037 0.002 0.000 0.633 151 A CB -0.589 18.410 19.000 -0.002 0.000 0.819 151 A HN 0.972 nan 8.150 nan 0.000 0.448 152 E N -0.106 120.108 120.200 0.024 0.000 2.153 152 E HA -0.198 4.154 4.350 0.004 0.000 0.194 152 E C 1.881 178.500 176.600 0.032 0.000 0.988 152 E CA 1.617 58.039 56.400 0.038 0.000 0.811 152 E CB -0.197 29.526 29.700 0.039 0.000 0.746 152 E HN 0.623 nan 8.360 nan 0.000 0.466 153 E N 0.226 120.440 120.200 0.025 0.000 2.072 153 E HA -0.119 4.233 4.350 0.004 0.000 0.191 153 E C 1.929 178.544 176.600 0.025 0.000 0.985 153 E CA 1.482 57.899 56.400 0.028 0.000 0.801 153 E CB -0.358 29.359 29.700 0.028 0.000 0.750 153 E HN 0.436 nan 8.360 nan 0.000 0.452 154 I N -0.249 120.330 120.570 0.015 0.000 2.163 154 I HA -0.277 3.896 4.170 0.004 0.000 0.243 154 I C 2.259 178.377 176.117 0.002 0.000 1.085 154 I CA 0.977 62.279 61.300 0.004 0.000 1.347 154 I CB -0.366 37.629 38.000 -0.009 0.000 1.044 154 I HN 0.047 nan 8.210 nan 0.000 0.408 155 V N 0.387 120.312 119.914 0.019 0.000 2.287 155 V HA -0.285 3.837 4.120 0.004 0.000 0.248 155 V C 2.529 178.602 176.094 -0.035 0.000 1.053 155 V CA 1.692 64.011 62.300 0.032 0.000 1.027 155 V CB -0.711 31.174 31.823 0.102 0.000 0.646 155 V HN 0.454 nan 8.190 nan 0.000 0.447 156 Q N -0.193 119.586 119.800 -0.035 0.000 2.170 156 Q HA -0.150 4.193 4.340 0.004 0.000 0.203 156 Q C 2.378 178.335 176.000 -0.071 0.000 0.976 156 Q CA 1.427 57.182 55.803 -0.080 0.000 0.858 156 Q CB -0.391 28.327 28.738 -0.033 0.000 0.907 156 Q HN 0.622 nan 8.270 nan 0.000 0.433 157 R N 0.010 120.490 120.500 -0.033 0.000 2.075 157 R HA -0.015 4.327 4.340 0.004 0.000 0.232 157 R C 2.500 178.744 176.300 -0.093 0.000 1.126 157 R CA 0.825 56.893 56.100 -0.053 0.000 0.963 157 R CB -0.338 29.950 30.300 -0.020 0.000 0.858 157 R HN 0.197 nan 8.270 nan 0.000 0.435 158 L N 0.214 121.394 121.223 -0.071 0.000 2.046 158 L HA -0.164 4.178 4.340 0.004 0.000 0.208 158 L C 2.809 179.629 176.870 -0.084 0.000 1.077 158 L CA 1.286 56.089 54.840 -0.062 0.000 0.747 158 L CB -0.412 41.632 42.059 -0.025 0.000 0.896 158 L HN 0.183 nan 8.230 nan 0.000 0.432 159 R N 0.747 121.160 120.500 -0.146 0.000 2.081 159 R HA -0.224 4.119 4.340 0.004 0.000 0.235 159 R C 2.367 178.576 176.300 -0.151 0.000 1.131 159 R CA 1.742 57.706 56.100 -0.227 0.000 0.960 159 R CB -0.099 29.908 30.300 -0.487 0.000 0.856 159 R HN 0.207 nan 8.270 nan 0.000 0.436 160 K N 0.175 120.497 120.400 -0.129 0.000 2.097 160 K HA -0.134 4.188 4.320 0.004 0.000 0.206 160 K C 2.117 178.665 176.600 -0.086 0.000 1.049 160 K CA 1.689 57.918 56.287 -0.097 0.000 0.933 160 K CB -0.019 32.425 32.500 -0.093 0.000 0.717 160 K HN 0.202 nan 8.250 nan 0.000 0.442 161 M N 0.493 120.036 119.600 -0.094 0.000 2.117 161 M HA -0.214 4.268 4.480 0.004 0.000 0.262 161 M C 2.206 178.491 176.300 -0.026 0.000 1.065 161 M CA 1.688 56.947 55.300 -0.069 0.000 1.114 161 M CB -0.201 32.358 32.600 -0.068 0.000 1.361 161 M HN 0.196 nan 8.290 nan 0.000 0.408 162 Q N 0.261 120.048 119.800 -0.022 0.000 2.046 162 Q HA -0.184 4.158 4.340 0.004 0.000 0.200 162 Q C 1.888 177.895 176.000 0.012 0.000 0.975 162 Q CA 1.451 57.258 55.803 0.008 0.000 0.836 162 Q CB -0.252 28.492 28.738 0.011 0.000 0.896 162 Q HN 0.597 nan 8.270 nan 0.000 0.428 163 E N 0.808 121.001 120.200 -0.012 0.000 2.097 163 E HA -0.182 4.170 4.350 0.004 0.000 0.196 163 E C 1.757 178.365 176.600 0.012 0.000 1.000 163 E CA 0.912 57.310 56.400 -0.002 0.000 0.804 163 E CB -0.117 29.571 29.700 -0.020 0.000 0.740 163 E HN 0.313 nan 8.360 nan 0.000 0.454 164 L N -0.420 120.805 121.223 0.003 0.000 2.610 164 L HA 0.072 4.415 4.340 0.004 0.000 0.232 164 L C 1.271 178.163 176.870 0.036 0.000 1.149 164 L CA 0.435 55.281 54.840 0.011 0.000 0.872 164 L CB -0.142 41.910 42.059 -0.011 0.000 0.992 164 L HN 0.372 nan 8.230 nan 0.000 0.447 165 G N -0.101 108.736 108.800 0.061 0.000 2.141 165 G HA2 -0.239 3.724 3.960 0.004 0.000 0.231 165 G HA3 -0.239 3.724 3.960 0.004 0.000 0.231 165 G C 0.403 175.400 174.900 0.162 0.000 0.984 165 G CA -0.093 45.084 45.100 0.128 0.000 0.660 165 G HN 0.478 nan 8.290 nan 0.000 0.525 166 A N 0.259 123.133 122.820 0.090 0.000 2.546 166 A HA 0.463 4.785 4.320 0.004 0.000 0.243 166 A C 1.321 178.976 177.584 0.119 0.000 1.063 166 A CA 0.954 53.043 52.037 0.087 0.000 0.757 166 A CB 0.264 19.288 19.000 0.040 0.000 0.991 166 A HN 0.314 nan 8.150 nan 0.000 0.503 167 D N 1.170 121.655 120.400 0.141 0.000 2.183 167 D HA 0.003 4.645 4.640 0.004 0.000 0.203 167 D C 0.172 176.515 176.300 0.070 0.000 0.969 167 D CA 1.528 55.596 54.000 0.114 0.000 0.842 167 D CB 0.140 40.993 40.800 0.089 0.000 0.957 167 D HN 0.576 nan 8.370 nan 0.000 0.484 168 I N 1.344 121.947 120.570 0.054 0.000 2.540 168 I HA 0.192 4.364 4.170 0.004 0.000 0.280 168 I C -2.739 173.401 176.117 0.038 0.000 1.083 168 I CA -1.985 59.342 61.300 0.045 0.000 1.080 168 I CB 2.736 40.759 38.000 0.039 0.000 1.205 168 I HN -0.412 nan 8.210 nan 0.000 0.459 169 P HA 0.117 nan 4.420 nan 0.000 0.268 169 P C -0.914 176.392 177.300 0.009 0.000 1.205 169 P CA -0.120 62.985 63.100 0.009 0.000 0.771 169 P CB 0.642 32.343 31.700 0.001 0.000 0.858 170 K N 3.470 123.864 120.400 -0.010 0.000 2.482 170 K HA 0.669 4.991 4.320 0.004 0.000 0.251 170 K C -1.749 174.796 176.600 -0.092 0.000 0.936 170 K CA -0.774 55.500 56.287 -0.020 0.000 0.791 170 K CB 1.478 33.989 32.500 0.018 0.000 1.213 170 K HN 0.401 nan 8.250 nan 0.000 0.428 171 I N 2.397 122.893 120.570 -0.124 0.000 2.656 171 I HA 0.597 4.770 4.170 0.004 0.000 0.292 171 I C -1.807 174.146 176.117 -0.272 0.000 1.144 171 I CA -0.502 60.674 61.300 -0.206 0.000 1.038 171 I CB 2.138 40.059 38.000 -0.131 0.000 1.244 171 I HN 0.803 nan 8.210 nan 0.000 0.420 172 A N 7.235 129.783 122.820 -0.452 0.000 2.343 172 A HA 0.793 5.115 4.320 0.004 0.000 0.308 172 A C -1.274 176.076 177.584 -0.390 0.000 1.092 172 A CA -0.465 51.305 52.037 -0.444 0.000 0.751 172 A CB 1.494 20.117 19.000 -0.628 0.000 1.203 172 A HN 0.850 nan 8.150 nan 0.000 0.452 173 V N -0.011 119.744 119.914 -0.263 0.000 3.040 173 V HA 0.895 5.017 4.120 0.004 0.000 0.312 173 V C -0.551 175.439 176.094 -0.173 0.000 1.115 173 V CA -1.009 61.168 62.300 -0.206 0.000 0.998 173 V CB 1.870 33.619 31.823 -0.124 0.000 1.042 173 V HN 0.998 nan 8.190 nan 0.000 0.433 174 M N 5.414 124.932 119.600 -0.136 0.000 2.129 174 M HA 0.668 5.150 4.480 0.004 0.000 0.348 174 M C -2.755 173.522 176.300 -0.038 0.000 1.116 174 M CA -2.338 52.912 55.300 -0.083 0.000 1.022 174 M CB 1.720 34.281 32.600 -0.065 0.000 1.599 174 M HN 0.633 nan 8.290 nan 0.000 0.449 175 P HA 0.186 nan 4.420 nan 0.000 0.279 175 P C -1.091 176.210 177.300 0.002 0.000 1.239 175 P CA -0.002 63.089 63.100 -0.016 0.000 0.789 175 P CB 0.928 32.617 31.700 -0.019 0.000 0.933 176 Q N 0.271 120.074 119.800 0.006 0.000 2.350 176 Q HA 0.118 4.461 4.340 0.004 0.000 0.225 176 Q C 0.612 176.617 176.000 0.008 0.000 0.878 176 Q CA 0.581 56.392 55.803 0.014 0.000 0.935 176 Q CB 0.577 29.326 28.738 0.019 0.000 1.099 176 Q HN 0.633 nan 8.270 nan 0.000 0.527 177 T N -3.848 110.707 114.554 0.002 0.000 2.841 177 T HA 0.354 4.706 4.350 0.004 0.000 0.296 177 T C 0.341 175.038 174.700 -0.005 0.000 1.166 177 T CA -0.902 61.198 62.100 -0.001 0.000 1.007 177 T CB 1.818 70.685 68.868 -0.002 0.000 1.253 177 T HN -0.179 nan 8.240 nan 0.000 0.511 178 K N 0.242 120.639 120.400 -0.005 0.000 2.097 178 K HA 0.021 4.343 4.320 0.004 0.000 0.205 178 K C 2.541 179.132 176.600 -0.016 0.000 1.050 178 K CA 1.242 57.524 56.287 -0.009 0.000 0.938 178 K CB -0.573 31.925 32.500 -0.005 0.000 0.718 178 K HN 0.678 nan 8.250 nan 0.000 0.442 179 A N 2.132 124.943 122.820 -0.015 0.000 1.940 179 A HA -0.233 4.089 4.320 0.004 0.000 0.219 179 A C 1.566 179.133 177.584 -0.027 0.000 1.176 179 A CA 1.990 54.015 52.037 -0.020 0.000 0.631 179 A CB -0.453 18.538 19.000 -0.015 0.000 0.814 179 A HN 0.189 nan 8.150 nan 0.000 0.446 180 D N -0.322 120.064 120.400 -0.023 0.000 2.178 180 D HA -0.098 4.545 4.640 0.004 0.000 0.201 180 D C 2.036 178.312 176.300 -0.040 0.000 0.980 180 D CA 1.338 55.321 54.000 -0.028 0.000 0.842 180 D CB -0.346 40.442 40.800 -0.020 0.000 0.948 180 D HN 0.263 nan 8.370 nan 0.000 0.472 181 V N 0.999 120.889 119.914 -0.040 0.000 2.295 181 V HA -0.213 3.910 4.120 0.004 0.000 0.246 181 V C 2.633 178.680 176.094 -0.078 0.000 1.049 181 V CA 1.126 63.396 62.300 -0.051 0.000 1.024 181 V CB -0.514 31.287 31.823 -0.037 0.000 0.648 181 V HN 0.207 nan 8.190 nan 0.000 0.447 182 L N -0.265 120.912 121.223 -0.078 0.000 2.131 182 L HA -0.170 4.172 4.340 0.004 0.000 0.210 182 L C 2.609 179.414 176.870 -0.109 0.000 1.092 182 L CA 1.767 56.541 54.840 -0.110 0.000 0.759 182 L CB -1.096 40.915 42.059 -0.081 0.000 0.903 182 L HN 0.352 nan 8.230 nan 0.000 0.435 183 T N 0.386 114.896 114.554 -0.073 0.000 2.746 183 T HA -0.167 4.186 4.350 0.004 0.000 0.267 183 T C 1.905 176.563 174.700 -0.069 0.000 1.039 183 T CA 1.057 63.121 62.100 -0.060 0.000 1.142 183 T CB -0.158 68.686 68.868 -0.039 0.000 0.866 183 T HN 0.182 nan 8.240 nan 0.000 0.444 184 L N 0.997 122.175 121.223 -0.076 0.000 2.056 184 L HA 0.017 4.359 4.340 0.004 0.000 0.207 184 L C 2.128 178.939 176.870 -0.099 0.000 1.078 184 L CA 1.710 56.505 54.840 -0.075 0.000 0.749 184 L CB -0.996 41.020 42.059 -0.072 0.000 0.901 184 L HN 0.336 nan 8.230 nan 0.000 0.433 185 L N -0.583 120.543 121.223 -0.162 0.000 2.093 185 L HA -0.186 4.157 4.340 0.004 0.000 0.208 185 L C 2.475 179.200 176.870 -0.241 0.000 1.085 185 L CA 1.480 56.153 54.840 -0.279 0.000 0.755 185 L CB -0.952 40.784 42.059 -0.538 0.000 0.904 185 L HN 0.221 nan 8.230 nan 0.000 0.435 186 T N 0.047 114.494 114.554 -0.177 0.000 2.708 186 T HA -0.185 4.167 4.350 0.004 0.000 0.266 186 T C 2.028 176.699 174.700 -0.048 0.000 1.037 186 T CA 1.446 63.483 62.100 -0.104 0.000 1.146 186 T CB -0.204 68.619 68.868 -0.074 0.000 0.865 186 T HN 0.452 nan 8.240 nan 0.000 0.435 187 A N 1.134 123.930 122.820 -0.039 0.000 1.933 187 A HA -0.123 4.199 4.320 0.004 0.000 0.218 187 A C 2.538 180.130 177.584 0.012 0.000 1.175 187 A CA 2.087 54.121 52.037 -0.004 0.000 0.628 187 A CB -1.203 17.792 19.000 -0.009 0.000 0.814 187 A HN 0.487 nan 8.150 nan 0.000 0.444 188 T N -0.258 114.292 114.554 -0.005 0.000 2.674 188 T HA -0.137 4.215 4.350 0.004 0.000 0.265 188 T C 1.886 176.621 174.700 0.058 0.000 1.039 188 T CA 1.699 63.815 62.100 0.027 0.000 1.150 188 T CB -0.512 68.371 68.868 0.026 0.000 0.864 188 T HN 0.162 nan 8.240 nan 0.000 0.427 189 V N 1.492 121.437 119.914 0.051 0.000 2.343 189 V HA -0.177 3.946 4.120 0.004 0.000 0.247 189 V C 2.509 178.639 176.094 0.060 0.000 1.051 189 V CA 1.703 64.055 62.300 0.086 0.000 1.036 189 V CB -0.623 31.258 31.823 0.096 0.000 0.654 189 V HN 0.541 nan 8.190 nan 0.000 0.451 190 E N -0.564 119.662 120.200 0.044 0.000 2.051 190 E HA -0.283 4.069 4.350 0.004 0.000 0.192 190 E C 2.122 178.766 176.600 0.074 0.000 0.991 190 E CA 1.677 58.103 56.400 0.043 0.000 0.799 190 E CB -0.258 29.469 29.700 0.045 0.000 0.748 190 E HN 0.466 nan 8.360 nan 0.000 0.449 191 M N 0.952 120.617 119.600 0.109 0.000 2.117 191 M HA -0.190 4.293 4.480 0.004 0.000 0.262 191 M C 1.955 178.331 176.300 0.127 0.000 1.065 191 M CA 1.587 56.987 55.300 0.166 0.000 1.114 191 M CB -0.043 32.628 32.600 0.118 0.000 1.361 191 M HN -0.088 nan 8.290 nan 0.000 0.408 192 Q N 0.552 120.404 119.800 0.086 0.000 1.975 192 Q HA -0.203 4.139 4.340 0.004 0.000 0.205 192 Q C 2.036 178.063 176.000 0.045 0.000 0.990 192 Q CA 2.367 58.212 55.803 0.070 0.000 0.845 192 Q CB -0.682 28.099 28.738 0.071 0.000 0.913 192 Q HN 0.696 nan 8.270 nan 0.000 0.420 193 E N -0.206 120.009 120.200 0.026 0.000 2.427 193 E HA -0.074 4.279 4.350 0.004 0.000 0.196 193 E C 1.949 178.513 176.600 -0.060 0.000 1.028 193 E CA 0.324 56.721 56.400 -0.005 0.000 0.864 193 E CB 0.134 29.835 29.700 0.001 0.000 0.813 193 E HN 0.194 nan 8.360 nan 0.000 0.514 194 R N -1.124 119.312 120.500 -0.107 0.000 2.221 194 R HA 0.108 4.450 4.340 0.004 0.000 0.195 194 R C 0.833 176.892 176.300 -0.401 0.000 0.956 194 R CA 0.619 56.524 56.100 -0.325 0.000 1.064 194 R CB 0.431 30.390 30.300 -0.569 0.000 1.049 194 R HN 0.140 nan 8.270 nan 0.000 0.534 195 Y N -0.881 119.431 120.300 0.019 0.000 2.476 195 Y HA 0.428 4.980 4.550 0.004 0.000 0.274 195 Y C 0.436 176.349 175.900 0.021 0.000 1.120 195 Y CA -0.713 57.398 58.100 0.019 0.000 1.214 195 Y CB 0.372 38.843 38.460 0.018 0.000 1.285 195 Y HN -0.098 nan 8.280 nan 0.000 0.520 196 A N 1.635 124.561 122.820 0.177 0.000 2.488 196 A HA 0.269 4.591 4.320 0.004 0.000 0.249 196 A C 0.212 177.848 177.584 0.086 0.000 1.083 196 A CA 0.633 52.740 52.037 0.116 0.000 0.768 196 A CB -0.240 18.815 19.000 0.091 0.000 1.017 196 A HN 0.429 nan 8.150 nan 0.000 0.496 197 D N 1.110 121.556 120.400 0.077 0.000 2.599 197 D HA 0.174 4.816 4.640 0.004 0.000 0.249 197 D C 0.220 176.555 176.300 0.058 0.000 1.313 197 D CA -0.256 53.781 54.000 0.061 0.000 0.815 197 D CB -0.079 40.756 40.800 0.059 0.000 1.077 197 D HN 0.721 nan 8.370 nan 0.000 0.492 198 R N -1.903 118.633 120.500 0.060 0.000 2.728 198 R HA 0.567 4.909 4.340 0.004 0.000 0.274 198 R C -3.403 172.932 176.300 0.057 0.000 1.030 198 R CA -1.575 54.562 56.100 0.060 0.000 0.876 198 R CB -0.092 30.247 30.300 0.065 0.000 1.259 198 R HN -0.286 nan 8.270 nan 0.000 0.468 199 P HA 0.236 nan 4.420 nan 0.000 0.272 199 P C -0.488 176.841 177.300 0.049 0.000 1.223 199 P CA -0.347 62.784 63.100 0.050 0.000 0.784 199 P CB 0.468 32.196 31.700 0.046 0.000 0.923 200 I N -1.220 119.379 120.570 0.049 0.000 2.785 200 I HA 0.644 4.816 4.170 0.004 0.000 0.302 200 I C -0.983 175.162 176.117 0.047 0.000 1.069 200 I CA -1.380 59.947 61.300 0.044 0.000 1.045 200 I CB 2.269 40.295 38.000 0.044 0.000 1.236 200 I HN 0.097 nan 8.210 nan 0.000 0.429 201 I N 3.704 124.300 120.570 0.044 0.000 2.418 201 I HA 0.487 4.660 4.170 0.004 0.000 0.287 201 I C -0.354 175.785 176.117 0.036 0.000 1.008 201 I CA -0.297 61.038 61.300 0.059 0.000 1.104 201 I CB 2.250 40.305 38.000 0.092 0.000 1.264 201 I HN 0.821 nan 8.210 nan 0.000 0.438 202 T N 4.031 118.606 114.554 0.036 0.000 2.903 202 T HA 0.808 5.160 4.350 0.004 0.000 0.299 202 T C -0.718 173.983 174.700 0.001 0.000 1.093 202 T CA -0.800 61.298 62.100 -0.003 0.000 1.002 202 T CB 2.435 71.300 68.868 -0.005 0.000 1.127 202 T HN 0.647 nan 8.240 nan 0.000 0.488 203 M N 1.760 121.330 119.600 -0.048 0.000 2.471 203 M HA 0.554 5.036 4.480 0.004 0.000 0.284 203 M C -1.732 174.518 176.300 -0.083 0.000 1.203 203 M CA -0.511 54.762 55.300 -0.045 0.000 0.915 203 M CB 2.284 34.858 32.600 -0.044 0.000 1.734 203 M HN 0.802 nan 8.290 nan 0.000 0.485 204 S N 4.735 120.400 115.700 -0.059 0.000 2.438 204 S HA 0.619 5.091 4.470 0.004 0.000 0.316 204 S C -0.362 174.204 174.600 -0.056 0.000 1.084 204 S CA -0.735 57.425 58.200 -0.067 0.000 1.107 204 S CB 0.681 63.851 63.200 -0.050 0.000 0.981 204 S HN 0.777 nan 8.310 nan 0.000 0.466 205 M N 3.439 122.992 119.600 -0.078 0.000 2.114 205 M HA 0.347 4.830 4.480 0.004 0.000 0.293 205 M C 0.682 176.971 176.300 -0.018 0.000 1.201 205 M CA 0.170 55.438 55.300 -0.053 0.000 1.107 205 M CB 0.701 33.252 32.600 -0.081 0.000 1.405 205 M HN 1.083 nan 8.290 nan 0.000 0.486 206 S N -0.737 114.964 115.700 0.003 0.000 3.860 206 S HA -0.127 4.345 4.470 0.004 0.000 0.712 206 S C 0.177 174.784 174.600 0.012 0.000 1.287 206 S CA 0.412 58.620 58.200 0.014 0.000 1.330 206 S CB -0.426 62.782 63.200 0.014 0.000 0.442 206 S HN 0.864 nan 8.310 nan 0.000 0.798 207 K N 0.443 120.852 120.400 0.015 0.000 2.103 207 K HA -0.098 4.224 4.320 0.004 0.000 0.207 207 K C 2.292 178.900 176.600 0.013 0.000 1.048 207 K CA 1.989 58.285 56.287 0.015 0.000 0.930 207 K CB -0.784 31.725 32.500 0.015 0.000 0.716 207 K HN 0.695 nan 8.250 nan 0.000 0.444 208 T N 0.133 114.693 114.554 0.010 0.000 2.803 208 T HA -0.117 4.236 4.350 0.004 0.000 0.269 208 T C 1.703 176.405 174.700 0.003 0.000 1.052 208 T CA 1.528 63.632 62.100 0.006 0.000 1.136 208 T CB -0.190 68.680 68.868 0.004 0.000 0.864 208 T HN 0.472 nan 8.240 nan 0.000 0.467 209 G N 0.212 109.012 108.800 0.000 0.000 3.189 209 G HA2 0.194 4.156 3.960 0.004 0.000 0.225 209 G HA3 0.194 4.156 3.960 0.004 0.000 0.225 209 G C 1.398 176.302 174.900 0.008 0.000 1.159 209 G CA -0.192 44.905 45.100 -0.004 0.000 0.763 209 G HN 0.373 nan 8.290 nan 0.000 0.549 210 V N 0.764 120.688 119.914 0.016 0.000 2.453 210 V HA -0.209 3.913 4.120 0.004 0.000 0.252 210 V C 2.581 178.697 176.094 0.038 0.000 1.068 210 V CA 1.370 63.686 62.300 0.027 0.000 1.070 210 V CB -0.297 31.542 31.823 0.027 0.000 0.664 210 V HN 0.429 nan 8.190 nan 0.000 0.461 211 I N 1.041 121.635 120.570 0.039 0.000 2.454 211 I HA -0.186 3.987 4.170 0.004 0.000 0.254 211 I C 2.573 178.736 176.117 0.077 0.000 1.156 211 I CA 1.736 63.072 61.300 0.060 0.000 1.433 211 I CB -0.294 37.744 38.000 0.063 0.000 1.082 211 I HN 0.466 nan 8.210 nan 0.000 0.432 212 S N -0.021 115.710 115.700 0.052 0.000 2.474 212 S HA -0.101 4.371 4.470 0.004 0.000 0.235 212 S C 2.002 176.646 174.600 0.073 0.000 0.997 212 S CA 0.496 58.730 58.200 0.056 0.000 0.949 212 S CB -0.499 62.709 63.200 0.013 0.000 0.766 212 S HN 0.491 nan 8.310 nan 0.000 0.517 213 R N 0.248 120.788 120.500 0.067 0.000 2.246 213 R HA 0.338 4.680 4.340 0.004 0.000 0.199 213 R C 1.587 177.931 176.300 0.072 0.000 0.984 213 R CA 0.555 56.700 56.100 0.075 0.000 1.015 213 R CB -0.220 30.123 30.300 0.071 0.000 0.930 213 R HN 0.443 nan 8.270 nan 0.000 0.475 214 L N -0.758 120.510 121.223 0.074 0.000 2.470 214 L HA 0.269 4.611 4.340 0.004 0.000 0.219 214 L C 1.684 178.599 176.870 0.074 0.000 1.071 214 L CA 0.150 55.030 54.840 0.066 0.000 0.850 214 L CB 0.169 42.263 42.059 0.058 0.000 1.040 214 L HN 0.001 nan 8.230 nan 0.000 0.475 215 A N 0.199 123.090 122.820 0.117 0.000 2.462 215 A HA 0.349 4.671 4.320 0.004 0.000 0.261 215 A C 1.907 179.572 177.584 0.134 0.000 1.323 215 A CA 0.456 52.572 52.037 0.131 0.000 0.913 215 A CB -0.641 18.541 19.000 0.303 0.000 1.028 215 A HN 0.321 nan 8.150 nan 0.000 0.511 216 G N 0.001 108.865 108.800 0.108 0.000 2.448 216 G HA2 -0.239 3.724 3.960 0.004 0.000 0.219 216 G HA3 -0.239 3.724 3.960 0.004 0.000 0.219 216 G C 1.281 176.216 174.900 0.058 0.000 1.127 216 G CA 1.058 46.219 45.100 0.102 0.000 0.766 216 G HN 0.659 nan 8.290 nan 0.000 0.552 217 E N -0.396 119.816 120.200 0.019 0.000 2.072 217 E HA -0.080 4.273 4.350 0.004 0.000 0.191 217 E C 2.459 179.030 176.600 -0.049 0.000 0.985 217 E CA 1.090 57.494 56.400 0.006 0.000 0.801 217 E CB -0.161 29.559 29.700 0.033 0.000 0.750 217 E HN 0.202 nan 8.360 nan 0.000 0.452 218 V N -0.369 119.447 119.914 -0.162 0.000 2.488 218 V HA -0.115 4.007 4.120 0.004 0.000 0.246 218 V C 1.393 177.297 176.094 -0.318 0.000 1.046 218 V CA 1.332 63.440 62.300 -0.320 0.000 1.053 218 V CB -0.278 31.202 31.823 -0.573 0.000 0.679 218 V HN 0.286 nan 8.190 nan 0.000 0.458 219 F N 0.933 120.895 119.950 0.020 0.000 2.619 219 F HA 0.482 5.010 4.527 0.002 0.000 0.293 219 F C 1.781 177.593 175.800 0.020 0.000 1.119 219 F CA 0.647 58.658 58.000 0.018 0.000 1.445 219 F CB -0.103 38.907 39.000 0.016 0.000 1.119 219 F HN 0.291 nan 8.300 nan 0.000 0.573 220 G N 0.264 109.162 108.800 0.164 0.000 2.181 220 G HA2 -0.138 3.824 3.960 0.004 0.000 0.152 220 G HA3 -0.138 3.824 3.960 0.004 0.000 0.152 220 G C -0.074 174.883 174.900 0.095 0.000 1.026 220 G CA 0.023 45.188 45.100 0.109 0.000 0.699 220 G HN 0.369 nan 8.290 nan 0.000 0.497 221 S N -0.375 115.384 115.700 0.098 0.000 2.437 221 S HA 0.749 5.221 4.470 0.004 0.000 0.305 221 S C 1.259 175.896 174.600 0.061 0.000 1.109 221 S CA 0.688 58.935 58.200 0.078 0.000 1.099 221 S CB 1.421 64.672 63.200 0.085 0.000 1.004 221 S HN 1.542 nan 8.310 nan 0.000 0.475 222 A N 3.655 126.504 122.820 0.049 0.000 2.178 222 A HA 0.701 5.023 4.320 0.004 0.000 0.211 222 A C 0.839 178.434 177.584 0.017 0.000 1.157 222 A CA 0.608 52.665 52.037 0.033 0.000 0.780 222 A CB -0.279 18.740 19.000 0.032 0.000 0.828 222 A HN 1.318 nan 8.150 nan 0.000 0.476 223 A N -2.339 120.495 122.820 0.023 0.000 2.610 223 A HA 0.705 5.027 4.320 0.004 0.000 0.291 223 A C -0.498 177.102 177.584 0.026 0.000 1.086 223 A CA 0.205 52.236 52.037 -0.011 0.000 0.677 223 A CB 0.735 19.697 19.000 -0.063 0.000 1.278 223 A HN 0.484 nan 8.150 nan 0.000 0.414 224 T N -0.479 114.062 114.554 -0.021 0.000 2.868 224 T HA 0.699 5.051 4.350 0.004 0.000 0.306 224 T C -1.829 172.866 174.700 -0.008 0.000 1.224 224 T CA -0.282 61.870 62.100 0.087 0.000 1.012 224 T CB 0.606 69.522 68.868 0.080 0.000 1.221 224 T HN 0.561 nan 8.240 nan 0.000 0.499 225 F N 1.016 120.970 119.950 0.007 0.000 2.458 225 F HA 0.805 5.334 4.527 0.003 0.000 0.330 225 F C 1.023 176.810 175.800 -0.020 0.000 1.082 225 F CA -0.244 57.752 58.000 -0.007 0.000 0.995 225 F CB 2.285 41.284 39.000 -0.001 0.000 1.170 225 F HN 0.795 nan 8.300 nan 0.000 0.478 226 G N 0.092 108.954 108.800 0.103 0.000 2.690 226 G HA2 0.726 4.688 3.960 0.004 0.000 0.291 226 G HA3 0.726 4.688 3.960 0.004 0.000 0.291 226 G C -2.140 172.727 174.900 -0.054 0.000 1.403 226 G CA -0.875 44.240 45.100 0.026 0.000 0.864 226 G HN 0.829 nan 8.290 nan 0.000 0.480 227 A N -0.185 122.588 122.820 -0.079 0.000 2.355 227 A HA 0.847 5.170 4.320 0.004 0.000 0.324 227 A C 0.032 177.499 177.584 -0.195 0.000 1.117 227 A CA -0.514 51.425 52.037 -0.163 0.000 0.785 227 A CB 1.570 20.513 19.000 -0.096 0.000 1.254 227 A HN 1.060 nan 8.150 nan 0.000 0.453 238 S N 1.817 117.518 115.700 0.003 0.000 2.584 238 S HA 0.308 4.780 4.470 0.004 0.000 0.270 238 S C 0.923 175.518 174.600 -0.007 0.000 1.346 238 S CA -0.037 58.157 58.200 -0.009 0.000 1.018 238 S CB 1.661 64.858 63.200 -0.005 0.000 0.899 238 S HN 0.616 nan 8.310 nan 0.000 0.542 239 V N 2.448 122.348 119.914 -0.024 0.000 2.407 239 V HA -0.162 3.960 4.120 0.004 0.000 0.248 239 V C 2.917 179.019 176.094 0.013 0.000 1.055 239 V CA 2.321 64.616 62.300 -0.008 0.000 1.049 239 V CB -1.761 30.051 31.823 -0.019 0.000 0.662 239 V HN 1.022 nan 8.190 nan 0.000 0.455 240 A N -0.124 122.702 122.820 0.011 0.000 1.877 240 A HA -0.250 4.073 4.320 0.004 0.000 0.216 240 A C 2.020 179.612 177.584 0.015 0.000 1.186 240 A CA 2.056 54.103 52.037 0.016 0.000 0.620 240 A CB -0.642 18.367 19.000 0.016 0.000 0.822 240 A HN 0.527 nan 8.150 nan 0.000 0.443 241 D N -0.541 119.866 120.400 0.013 0.000 2.144 241 D HA -0.111 4.532 4.640 0.004 0.000 0.199 241 D C 1.830 178.140 176.300 0.017 0.000 0.984 241 D CA 1.086 55.095 54.000 0.015 0.000 0.834 241 D CB -0.381 40.428 40.800 0.014 0.000 0.955 241 D HN 0.311 nan 8.370 nan 0.000 0.465 242 L N 0.843 122.077 121.223 0.018 0.000 2.017 242 L HA -0.120 4.222 4.340 0.004 0.000 0.208 242 L C 2.279 179.159 176.870 0.018 0.000 1.073 242 L CA 1.596 56.448 54.840 0.021 0.000 0.745 242 L CB -0.402 41.670 42.059 0.022 0.000 0.894 242 L HN -0.183 nan 8.230 nan 0.000 0.432 243 R N -0.951 119.559 120.500 0.015 0.000 2.081 243 R HA -0.125 4.217 4.340 0.004 0.000 0.235 243 R C 2.148 178.455 176.300 0.011 0.000 1.131 243 R CA 2.096 58.202 56.100 0.010 0.000 0.960 243 R CB -0.943 29.363 30.300 0.009 0.000 0.856 243 R HN 0.419 nan 8.270 nan 0.000 0.436 244 T N -0.221 114.341 114.554 0.014 0.000 2.635 244 T HA -0.148 4.204 4.350 0.004 0.000 0.267 244 T C 1.761 176.472 174.700 0.019 0.000 1.040 244 T CA 1.807 63.916 62.100 0.016 0.000 1.156 244 T CB -0.333 68.544 68.868 0.015 0.000 0.863 244 T HN 0.036 nan 8.240 nan 0.000 0.430 245 V N 1.422 121.348 119.914 0.020 0.000 2.307 245 V HA -0.084 4.038 4.120 0.004 0.000 0.245 245 V C 2.516 178.627 176.094 0.028 0.000 1.045 245 V CA 1.373 63.688 62.300 0.024 0.000 1.024 245 V CB -0.752 31.087 31.823 0.026 0.000 0.651 245 V HN 0.430 nan 8.190 nan 0.000 0.449 246 L N -0.171 121.067 121.223 0.025 0.000 2.079 246 L HA -0.198 4.144 4.340 0.004 0.000 0.210 246 L C 2.612 179.507 176.870 0.042 0.000 1.081 246 L CA 1.975 56.831 54.840 0.026 0.000 0.752 246 L CB -1.069 40.995 42.059 0.008 0.000 0.896 246 L HN 0.357 nan 8.230 nan 0.000 0.433 247 T N 0.041 114.616 114.554 0.034 0.000 2.777 247 T HA -0.099 4.253 4.350 0.004 0.000 0.266 247 T C 1.936 176.680 174.700 0.073 0.000 1.040 247 T CA 1.187 63.320 62.100 0.054 0.000 1.141 247 T CB -0.157 68.728 68.868 0.030 0.000 0.868 247 T HN 0.180 nan 8.240 nan 0.000 0.444 248 I N 0.785 121.382 120.570 0.045 0.000 2.208 248 I HA -0.138 4.035 4.170 0.004 0.000 0.245 248 I C 2.125 178.261 176.117 0.032 0.000 1.097 248 I CA 1.280 62.599 61.300 0.032 0.000 1.363 248 I CB -0.326 37.686 38.000 0.021 0.000 1.051 248 I HN 0.192 nan 8.210 nan 0.000 0.413 249 L N -0.436 120.811 121.223 0.039 0.000 2.376 249 L HA -0.205 4.137 4.340 0.004 0.000 0.219 249 L C 2.489 179.388 176.870 0.049 0.000 1.133 249 L CA 0.847 55.703 54.840 0.027 0.000 0.816 249 L CB -0.620 41.452 42.059 0.021 0.000 0.933 249 L HN 0.326 nan 8.230 nan 0.000 0.449 250 H N -0.159 118.898 119.070 -0.021 0.000 2.436 250 H HA 0.026 4.584 4.556 0.004 0.000 0.294 250 H C 1.205 176.521 175.328 -0.021 0.000 1.048 250 H CA 0.310 56.345 56.048 -0.022 0.000 1.353 250 H CB 0.191 29.943 29.762 -0.017 0.000 1.414 250 H HN 0.280 nan 8.280 nan 0.000 0.536 251 Q N 0.000 119.774 119.800 -0.043 0.000 2.315 251 Q HA 0.000 4.342 4.340 0.004 0.000 0.214 251 Q CA 0.000 55.754 55.803 -0.082 0.000 1.022 251 Q CB 0.000 28.725 28.738 -0.022 0.000 1.108 251 Q HN 0.000 nan 8.270 nan 0.000 0.481