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 1qgw_1_D DATA FIRST_RESID 1 DATA SEQUENCE MLDAFSRVVT NADSKAAYVG GADLQALKKF ISEGNKRLDS VNSIVSNASC DATA SEQUENCE IVSDAVSGMI CENPSLISPS GXCYTNRRMA ACLRDGEIIL RYVSYALLSG DATA SEQUENCE DASVLEDRCL NGLKETYSSL GVPANSNARA VSIMKACAVA FVNNTASQKK DATA SEQUENCE LSTPQGDCSG LASEVGGYFD KVTAAIS VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.402 176.300 0.170 0.000 1.140 1 M CA 0.000 55.438 55.300 0.230 0.000 0.988 1 M CB 0.000 32.679 32.600 0.132 0.000 1.302 2 L N 3.196 124.515 121.223 0.161 0.000 2.282 2 L HA 0.284 4.622 4.340 -0.003 0.000 0.287 2 L C 0.716 177.526 176.870 -0.100 0.000 1.075 2 L CA -0.552 54.282 54.840 -0.009 0.000 0.839 2 L CB 0.375 42.509 42.059 0.126 0.000 1.219 2 L HN 0.599 nan 8.230 nan 0.000 0.434 3 D N 2.698 122.973 120.400 -0.208 0.000 2.144 3 D HA -0.148 4.490 4.640 -0.003 0.000 0.199 3 D C 2.037 178.233 176.300 -0.172 0.000 0.984 3 D CA 1.416 55.322 54.000 -0.156 0.000 0.834 3 D CB 0.328 41.023 40.800 -0.175 0.000 0.955 3 D HN 0.679 nan 8.370 nan 0.000 0.465 4 A N 0.141 122.765 122.820 -0.327 0.000 2.019 4 A HA -0.139 4.179 4.320 -0.003 0.000 0.219 4 A C 1.175 178.647 177.584 -0.187 0.000 1.164 4 A CA 0.857 52.684 52.037 -0.350 0.000 0.644 4 A CB -0.541 18.109 19.000 -0.584 0.000 0.805 4 A HN 0.140 nan 8.150 nan 0.000 0.449 5 F N -0.388 119.567 119.950 0.008 0.000 2.639 5 F HA 0.260 4.786 4.527 -0.003 0.000 0.300 5 F C 1.966 177.760 175.800 -0.011 0.000 1.109 5 F CA -0.480 57.529 58.000 0.016 0.000 1.335 5 F CB -0.737 38.338 39.000 0.125 0.000 1.014 5 F HN 0.041 nan 8.300 nan 0.000 0.537 6 S N 0.175 115.941 115.700 0.110 0.000 2.368 6 S HA -0.135 4.333 4.470 -0.003 0.000 0.225 6 S C 2.233 176.850 174.600 0.028 0.000 1.030 6 S CA 1.194 59.428 58.200 0.056 0.000 0.999 6 S CB -0.058 63.153 63.200 0.019 0.000 0.844 6 S HN 0.400 nan 8.310 nan 0.000 0.459 7 R N 0.372 120.885 120.500 0.022 0.000 2.153 7 R HA 0.062 4.400 4.340 -0.003 0.000 0.218 7 R C 2.129 178.417 176.300 -0.019 0.000 1.072 7 R CA 0.656 56.755 56.100 -0.002 0.000 0.990 7 R CB -0.441 29.855 30.300 -0.007 0.000 0.889 7 R HN 0.252 nan 8.270 nan 0.000 0.452 8 V N 1.256 121.164 119.914 -0.010 0.000 2.287 8 V HA -0.223 3.895 4.120 -0.003 0.000 0.248 8 V C 2.408 178.423 176.094 -0.131 0.000 1.053 8 V CA 2.099 64.351 62.300 -0.079 0.000 1.027 8 V CB -0.418 31.344 31.823 -0.103 0.000 0.646 8 V HN 0.274 nan 8.190 nan 0.000 0.447 9 V N -1.098 118.736 119.914 -0.133 0.000 3.129 9 V HA -0.036 4.082 4.120 -0.003 0.000 0.259 9 V C 2.019 178.065 176.094 -0.080 0.000 1.116 9 V CA 1.693 63.876 62.300 -0.194 0.000 1.127 9 V CB -0.969 30.703 31.823 -0.252 0.000 0.742 9 V HN 0.676 nan 8.190 nan 0.000 0.474 10 T N -2.895 111.630 114.554 -0.048 0.000 3.122 10 T HA 0.176 4.524 4.350 -0.003 0.000 0.250 10 T C 0.732 175.416 174.700 -0.026 0.000 1.067 10 T CA 0.216 62.300 62.100 -0.026 0.000 0.966 10 T CB -0.704 68.154 68.868 -0.017 0.000 1.002 10 T HN 0.474 nan 8.240 nan 0.000 0.542 11 N N 0.875 119.551 118.700 -0.039 0.000 2.727 11 N HA -0.186 4.552 4.740 -0.003 0.000 0.249 11 N C 0.866 176.359 175.510 -0.029 0.000 1.048 11 N CA 0.779 53.807 53.050 -0.037 0.000 0.714 11 N CB -1.394 37.079 38.487 -0.023 0.000 0.959 11 N HN 0.733 nan 8.380 nan 0.000 0.544 12 A N -0.797 122.006 122.820 -0.028 0.000 2.021 12 A HA 0.089 4.407 4.320 -0.003 0.000 0.216 12 A C 0.760 178.331 177.584 -0.023 0.000 1.163 12 A CA 1.727 53.751 52.037 -0.022 0.000 0.676 12 A CB 0.237 19.226 19.000 -0.018 0.000 0.818 12 A HN 0.597 nan 8.150 nan 0.000 0.453 13 D N -3.408 116.975 120.400 -0.029 0.000 2.643 13 D HA 0.340 4.978 4.640 -0.003 0.000 0.283 13 D C 0.011 176.287 176.300 -0.039 0.000 1.242 13 D CA 0.200 54.183 54.000 -0.029 0.000 0.863 13 D CB 0.448 41.232 40.800 -0.026 0.000 1.382 13 D HN -0.022 nan 8.370 nan 0.000 0.444 14 S N -1.545 114.133 115.700 -0.037 0.000 2.582 14 S HA 0.188 4.656 4.470 -0.003 0.000 0.234 14 S C -0.019 174.549 174.600 -0.053 0.000 0.961 14 S CA -0.602 57.571 58.200 -0.045 0.000 0.953 14 S CB -0.552 62.627 63.200 -0.035 0.000 0.800 14 S HN 0.364 nan 8.310 nan 0.000 0.471 15 K N 2.049 122.415 120.400 -0.056 0.000 2.298 15 K HA 0.538 4.857 4.320 -0.003 0.000 0.280 15 K C 0.280 176.809 176.600 -0.120 0.000 1.032 15 K CA -0.094 56.150 56.287 -0.071 0.000 0.958 15 K CB 0.922 33.387 32.500 -0.059 0.000 0.978 15 K HN 0.372 nan 8.250 nan 0.000 0.472 16 A N 2.030 124.747 122.820 -0.172 0.000 2.498 16 A HA 0.398 4.717 4.320 -0.003 0.000 0.239 16 A C -0.152 177.144 177.584 -0.480 0.000 1.068 16 A CA -0.125 51.720 52.037 -0.321 0.000 0.766 16 A CB 0.233 19.006 19.000 -0.379 0.000 1.003 16 A HN 0.761 nan 8.150 nan 0.000 0.497 17 A N 1.532 124.128 122.820 -0.374 0.000 2.350 17 A HA 0.729 5.047 4.320 -0.003 0.000 0.324 17 A C -1.368 176.142 177.584 -0.124 0.000 1.118 17 A CA -0.410 51.504 52.037 -0.206 0.000 0.783 17 A CB 0.728 19.860 19.000 0.220 0.000 1.236 17 A HN 0.740 nan 8.150 nan 0.000 0.457 18 Y N 0.694 121.100 120.300 0.177 0.000 2.361 18 Y HA 0.526 5.074 4.550 -0.003 0.000 0.337 18 Y C -0.306 175.641 175.900 0.078 0.000 0.965 18 Y CA -1.128 57.053 58.100 0.135 0.000 1.091 18 Y CB 2.254 40.753 38.460 0.066 0.000 1.182 18 Y HN 0.332 nan 8.280 nan 0.000 0.450 19 V N 3.556 123.623 119.914 0.256 0.000 2.357 19 V HA 0.844 4.962 4.120 -0.003 0.000 0.281 19 V C 0.157 176.311 176.094 0.099 0.000 1.015 19 V CA -0.475 61.886 62.300 0.101 0.000 0.827 19 V CB 1.073 32.908 31.823 0.020 0.000 1.018 19 V HN 0.941 nan 8.190 nan 0.000 0.432 20 G N 1.944 110.781 108.800 0.062 0.000 2.818 20 G HA2 0.778 4.737 3.960 -0.003 0.000 0.286 20 G HA3 0.778 4.737 3.960 -0.003 0.000 0.286 20 G C 0.301 175.211 174.900 0.017 0.000 1.364 20 G CA 0.150 45.273 45.100 0.038 0.000 0.938 20 G HN 1.265 nan 8.290 nan 0.000 0.490 21 G N -0.186 108.620 108.800 0.010 0.000 2.596 21 G HA2 0.090 4.048 3.960 -0.003 0.000 0.295 21 G HA3 0.090 4.048 3.960 -0.003 0.000 0.295 21 G C 1.616 176.517 174.900 0.001 0.000 1.240 21 G CA 1.908 47.009 45.100 0.003 0.000 0.985 21 G HN 1.949 nan 8.290 nan 0.000 0.555 22 A N -1.102 121.716 122.820 -0.004 0.000 1.969 22 A HA 0.084 4.402 4.320 -0.003 0.000 0.218 22 A C 2.012 179.587 177.584 -0.014 0.000 1.169 22 A CA 2.463 54.496 52.037 -0.007 0.000 0.635 22 A CB -0.498 18.496 19.000 -0.010 0.000 0.810 22 A HN 0.639 nan 8.150 nan 0.000 0.445 23 D N -0.414 119.973 120.400 -0.020 0.000 2.144 23 D HA -0.125 4.513 4.640 -0.003 0.000 0.199 23 D C 1.795 178.076 176.300 -0.031 0.000 0.984 23 D CA 1.207 55.182 54.000 -0.041 0.000 0.834 23 D CB -0.342 40.426 40.800 -0.053 0.000 0.955 23 D HN 0.397 nan 8.370 nan 0.000 0.465 24 L N 0.691 121.911 121.223 -0.005 0.000 2.056 24 L HA -0.113 4.226 4.340 -0.003 0.000 0.207 24 L C 2.166 179.047 176.870 0.018 0.000 1.078 24 L CA 1.658 56.507 54.840 0.014 0.000 0.749 24 L CB -0.662 41.414 42.059 0.029 0.000 0.901 24 L HN -0.030 nan 8.230 nan 0.000 0.433 25 Q N -0.568 119.240 119.800 0.013 0.000 2.077 25 Q HA -0.255 4.083 4.340 -0.003 0.000 0.206 25 Q C 2.093 178.106 176.000 0.022 0.000 0.989 25 Q CA 2.215 58.028 55.803 0.017 0.000 0.853 25 Q CB -0.224 28.520 28.738 0.010 0.000 0.907 25 Q HN 0.679 nan 8.270 nan 0.000 0.418 26 A N 0.403 123.230 122.820 0.011 0.000 1.929 26 A HA -0.130 4.188 4.320 -0.003 0.000 0.216 26 A C 1.955 179.566 177.584 0.045 0.000 1.176 26 A CA 1.089 53.136 52.037 0.017 0.000 0.628 26 A CB -0.652 18.337 19.000 -0.020 0.000 0.816 26 A HN 0.492 nan 8.150 nan 0.000 0.444 27 L N 0.012 121.248 121.223 0.023 0.000 2.042 27 L HA -0.148 4.190 4.340 -0.003 0.000 0.210 27 L C 2.026 178.970 176.870 0.124 0.000 1.076 27 L CA 2.217 57.097 54.840 0.066 0.000 0.749 27 L CB -0.414 41.663 42.059 0.028 0.000 0.893 27 L HN 0.312 nan 8.230 nan 0.000 0.432 28 K N -0.911 119.537 120.400 0.080 0.000 2.365 28 K HA -0.057 4.262 4.320 -0.003 0.000 0.199 28 K C 1.555 178.197 176.600 0.070 0.000 1.045 28 K CA 0.520 56.849 56.287 0.070 0.000 0.962 28 K CB 0.090 32.618 32.500 0.047 0.000 0.759 28 K HN 0.221 nan 8.250 nan 0.000 0.469 29 K N -0.301 120.149 120.400 0.084 0.000 2.356 29 K HA 0.017 4.335 4.320 -0.003 0.000 0.195 29 K C 1.513 178.185 176.600 0.121 0.000 1.037 29 K CA 0.363 56.697 56.287 0.079 0.000 1.014 29 K CB 0.001 32.540 32.500 0.064 0.000 0.815 29 K HN 0.078 nan 8.250 nan 0.000 0.507 30 F N 2.582 122.530 119.950 -0.004 0.000 2.187 30 F HA 0.057 4.582 4.527 -0.003 0.000 0.295 30 F C 1.064 176.864 175.800 -0.000 0.000 1.091 30 F CA 0.237 58.234 58.000 -0.005 0.000 1.308 30 F CB 0.103 39.095 39.000 -0.013 0.000 1.030 30 F HN -0.144 nan 8.300 nan 0.000 0.487 31 I N -0.036 120.564 120.570 0.049 0.000 2.834 31 I HA 0.354 4.522 4.170 -0.003 0.000 0.305 31 I C 0.335 176.430 176.117 -0.037 0.000 1.008 31 I CA -0.598 60.672 61.300 -0.050 0.000 1.273 31 I CB 1.106 39.130 38.000 0.039 0.000 1.432 31 I HN 0.125 nan 8.210 nan 0.000 0.557 32 S N 1.576 117.250 115.700 -0.044 0.000 2.672 32 S HA 0.298 4.766 4.470 -0.003 0.000 0.276 32 S C 0.066 174.667 174.600 0.002 0.000 1.207 32 S CA -0.451 57.736 58.200 -0.022 0.000 1.002 32 S CB 1.091 64.274 63.200 -0.029 0.000 0.998 32 S HN 0.864 nan 8.310 nan 0.000 0.542 33 E N -0.423 119.780 120.200 0.006 0.000 2.360 33 E HA -0.205 4.144 4.350 -0.003 0.000 0.238 33 E C 1.017 177.629 176.600 0.021 0.000 1.186 33 E CA 0.323 56.732 56.400 0.014 0.000 0.719 33 E CB -2.023 27.686 29.700 0.015 0.000 1.236 33 E HN 0.886 nan 8.360 nan 0.000 0.386 34 G N 1.239 110.054 108.800 0.024 0.000 2.459 34 G HA2 -0.313 3.646 3.960 -0.003 0.000 0.217 34 G HA3 -0.313 3.646 3.960 -0.003 0.000 0.217 34 G C 1.273 176.192 174.900 0.032 0.000 1.183 34 G CA 1.017 46.136 45.100 0.032 0.000 0.776 34 G HN 0.230 nan 8.290 nan 0.000 0.552 35 N N 0.785 119.502 118.700 0.028 0.000 2.084 35 N HA -0.060 4.679 4.740 -0.003 0.000 0.190 35 N C 2.211 177.738 175.510 0.028 0.000 1.030 35 N CA 1.086 54.152 53.050 0.027 0.000 0.849 35 N CB -0.302 38.199 38.487 0.023 0.000 1.012 35 N HN 0.352 nan 8.380 nan 0.000 0.423 36 K N 0.827 121.243 120.400 0.027 0.000 2.097 36 K HA -0.088 4.231 4.320 -0.003 0.000 0.206 36 K C 2.150 178.771 176.600 0.034 0.000 1.049 36 K CA 0.796 57.101 56.287 0.030 0.000 0.933 36 K CB -0.052 32.465 32.500 0.027 0.000 0.717 36 K HN 0.124 nan 8.250 nan 0.000 0.442 37 R N 1.195 121.715 120.500 0.034 0.000 2.083 37 R HA -0.114 4.224 4.340 -0.003 0.000 0.237 37 R C 2.141 178.462 176.300 0.034 0.000 1.137 37 R CA 1.292 57.414 56.100 0.037 0.000 0.951 37 R CB -0.208 30.112 30.300 0.034 0.000 0.851 37 R HN 0.140 nan 8.270 nan 0.000 0.434 38 L N 0.464 121.706 121.223 0.031 0.000 2.093 38 L HA -0.167 4.171 4.340 -0.003 0.000 0.208 38 L C 1.948 178.833 176.870 0.025 0.000 1.085 38 L CA 1.040 55.897 54.840 0.028 0.000 0.755 38 L CB -0.526 41.553 42.059 0.034 0.000 0.904 38 L HN 0.248 nan 8.230 nan 0.000 0.435 39 D N -0.010 120.407 120.400 0.028 0.000 2.117 39 D HA -0.158 4.481 4.640 -0.003 0.000 0.197 39 D C 2.390 178.710 176.300 0.033 0.000 0.987 39 D CA 1.815 55.832 54.000 0.028 0.000 0.829 39 D CB -0.006 40.812 40.800 0.032 0.000 0.961 39 D HN 0.369 nan 8.370 nan 0.000 0.460 40 S N 0.324 116.050 115.700 0.044 0.000 2.356 40 S HA -0.119 4.349 4.470 -0.003 0.000 0.223 40 S C 2.327 176.957 174.600 0.051 0.000 1.032 40 S CA 1.033 59.270 58.200 0.061 0.000 1.005 40 S CB -0.780 62.464 63.200 0.073 0.000 0.867 40 S HN 0.083 nan 8.310 nan 0.000 0.449 41 V N 3.281 123.216 119.914 0.034 0.000 2.287 41 V HA -0.198 3.921 4.120 -0.003 0.000 0.248 41 V C 2.867 178.958 176.094 -0.006 0.000 1.053 41 V CA 2.211 64.520 62.300 0.015 0.000 1.027 41 V CB -1.338 30.483 31.823 -0.003 0.000 0.646 41 V HN 0.533 nan 8.190 nan 0.000 0.447 42 N N 0.813 119.508 118.700 -0.008 0.000 2.104 42 N HA -0.173 4.565 4.740 -0.003 0.000 0.190 42 N C 2.073 177.545 175.510 -0.064 0.000 1.024 42 N CA 2.031 55.065 53.050 -0.027 0.000 0.853 42 N CB -0.326 38.153 38.487 -0.013 0.000 1.008 42 N HN 0.621 nan 8.380 nan 0.000 0.424 43 S N -0.636 115.031 115.700 -0.054 0.000 2.423 43 S HA -0.017 4.451 4.470 -0.003 0.000 0.231 43 S C 2.116 176.542 174.600 -0.289 0.000 1.014 43 S CA 0.650 58.770 58.200 -0.134 0.000 0.965 43 S CB -0.422 62.774 63.200 -0.006 0.000 0.785 43 S HN 0.358 nan 8.310 nan 0.000 0.495 44 I N 1.914 122.406 120.570 -0.131 0.000 2.296 44 I HA -0.064 4.104 4.170 -0.003 0.000 0.242 44 I C 2.679 178.726 176.117 -0.115 0.000 1.087 44 I CA 1.060 62.299 61.300 -0.102 0.000 1.393 44 I CB -0.450 37.589 38.000 0.065 0.000 1.093 44 I HN 0.338 nan 8.210 nan 0.000 0.421 45 V N -2.360 117.511 119.914 -0.072 0.000 2.667 45 V HA -0.122 3.996 4.120 -0.003 0.000 0.252 45 V C 2.181 178.224 176.094 -0.086 0.000 1.065 45 V CA 1.762 64.025 62.300 -0.061 0.000 1.083 45 V CB -0.764 31.032 31.823 -0.046 0.000 0.692 45 V HN 0.282 nan 8.190 nan 0.000 0.468 46 S N 1.252 116.882 115.700 -0.117 0.000 2.507 46 S HA 0.009 4.477 4.470 -0.003 0.000 0.235 46 S C 1.354 175.864 174.600 -0.150 0.000 0.988 46 S CA 1.161 59.291 58.200 -0.116 0.000 0.944 46 S CB -0.492 62.641 63.200 -0.111 0.000 0.762 46 S HN 0.744 nan 8.310 nan 0.000 0.526 47 N N 0.655 119.217 118.700 -0.230 0.000 2.275 47 N HA 0.349 5.088 4.740 -0.003 0.000 0.236 47 N C 1.086 176.536 175.510 -0.099 0.000 1.154 47 N CA 0.253 53.168 53.050 -0.225 0.000 0.866 47 N CB 0.609 38.752 38.487 -0.573 0.000 1.093 47 N HN 0.310 nan 8.380 nan 0.000 0.515 48 A N 0.473 123.256 122.820 -0.061 0.000 1.902 48 A HA -0.106 4.212 4.320 -0.003 0.000 0.217 48 A C 2.359 179.953 177.584 0.017 0.000 1.181 48 A CA 1.541 53.575 52.037 -0.006 0.000 0.623 48 A CB -0.360 18.636 19.000 -0.007 0.000 0.818 48 A HN 0.211 nan 8.150 nan 0.000 0.443 49 S N -1.357 114.347 115.700 0.006 0.000 2.370 49 S HA -0.218 4.250 4.470 -0.003 0.000 0.226 49 S C 2.012 176.631 174.600 0.032 0.000 1.033 49 S CA 1.372 59.582 58.200 0.017 0.000 1.011 49 S CB -0.784 62.421 63.200 0.009 0.000 0.852 49 S HN 0.746 nan 8.310 nan 0.000 0.457 50 C N 1.209 120.532 119.300 0.037 0.000 2.457 50 C HA 0.118 4.576 4.460 -0.003 0.000 0.278 50 C C 2.409 177.450 174.990 0.084 0.000 1.309 50 C CA 0.097 59.152 59.018 0.062 0.000 1.735 50 C CB -1.443 26.344 27.740 0.079 0.000 1.992 50 C HN 0.565 nan 8.230 nan 0.000 0.493 51 I N 0.292 120.923 120.570 0.102 0.000 2.179 51 I HA -0.175 3.993 4.170 -0.003 0.000 0.242 51 I C 2.444 178.612 176.117 0.086 0.000 1.088 51 I CA 1.609 62.983 61.300 0.124 0.000 1.357 51 I CB -0.485 37.605 38.000 0.150 0.000 1.051 51 I HN 0.158 nan 8.210 nan 0.000 0.409 52 V N 0.843 120.802 119.914 0.075 0.000 2.307 52 V HA -0.261 3.857 4.120 -0.003 0.000 0.245 52 V C 2.645 178.768 176.094 0.048 0.000 1.045 52 V CA 2.217 64.556 62.300 0.065 0.000 1.024 52 V CB -0.811 31.049 31.823 0.061 0.000 0.651 52 V HN 0.601 nan 8.190 nan 0.000 0.449 53 S N 0.078 115.804 115.700 0.042 0.000 2.383 53 S HA -0.253 4.215 4.470 -0.003 0.000 0.227 53 S C 1.761 176.379 174.600 0.030 0.000 1.026 53 S CA 1.707 59.927 58.200 0.032 0.000 0.981 53 S CB -0.527 62.690 63.200 0.029 0.000 0.818 53 S HN 0.591 nan 8.310 nan 0.000 0.472 54 D N 1.970 122.392 120.400 0.036 0.000 2.144 54 D HA 0.129 4.767 4.640 -0.003 0.000 0.200 54 D C 2.067 178.378 176.300 0.019 0.000 0.978 54 D CA 1.241 55.258 54.000 0.028 0.000 0.833 54 D CB -0.489 40.331 40.800 0.035 0.000 0.961 54 D HN 0.479 nan 8.370 nan 0.000 0.470 55 A N -0.248 122.586 122.820 0.024 0.000 1.898 55 A HA -0.082 4.236 4.320 -0.003 0.000 0.216 55 A C 2.453 180.045 177.584 0.013 0.000 1.181 55 A CA 1.388 53.434 52.037 0.015 0.000 0.620 55 A CB -0.686 18.329 19.000 0.025 0.000 0.819 55 A HN 0.193 nan 8.150 nan 0.000 0.442 56 V N 0.934 120.859 119.914 0.020 0.000 2.379 56 V HA -0.200 3.919 4.120 -0.003 0.000 0.245 56 V C 2.966 179.067 176.094 0.011 0.000 1.044 56 V CA 2.246 64.555 62.300 0.014 0.000 1.036 56 V CB -0.755 31.078 31.823 0.018 0.000 0.664 56 V HN 0.791 nan 8.190 nan 0.000 0.453 57 S N 0.846 116.554 115.700 0.012 0.000 2.402 57 S HA -0.082 4.386 4.470 -0.003 0.000 0.229 57 S C 2.062 176.666 174.600 0.006 0.000 1.021 57 S CA 1.312 59.518 58.200 0.010 0.000 0.974 57 S CB -0.773 62.433 63.200 0.011 0.000 0.800 57 S HN 0.531 nan 8.310 nan 0.000 0.484 58 G N 1.695 110.497 108.800 0.004 0.000 2.394 58 G HA2 -0.111 3.847 3.960 -0.003 0.000 0.215 58 G HA3 -0.111 3.847 3.960 -0.003 0.000 0.215 58 G C 1.393 176.291 174.900 -0.003 0.000 1.165 58 G CA 0.794 45.893 45.100 -0.002 0.000 0.784 58 G HN 0.494 nan 8.290 nan 0.000 0.535 59 M N 0.088 119.687 119.600 -0.003 0.000 2.106 59 M HA -0.071 4.407 4.480 -0.003 0.000 0.259 59 M C 2.411 178.710 176.300 -0.002 0.000 1.068 59 M CA 1.630 56.927 55.300 -0.004 0.000 1.100 59 M CB -0.243 32.353 32.600 -0.005 0.000 1.351 59 M HN 0.257 nan 8.290 nan 0.000 0.404 60 I N 0.277 120.848 120.570 0.002 0.000 2.353 60 I HA -0.290 3.878 4.170 -0.003 0.000 0.248 60 I C 2.855 178.975 176.117 0.005 0.000 1.119 60 I CA 1.125 62.429 61.300 0.006 0.000 1.417 60 I CB -0.608 37.399 38.000 0.012 0.000 1.078 60 I HN 0.626 nan 8.210 nan 0.000 0.421 61 C N 0.065 119.367 119.300 0.003 0.000 2.432 61 C HA -0.041 4.418 4.460 -0.003 0.000 0.280 61 C C 2.289 177.278 174.990 -0.001 0.000 1.353 61 C CA 0.238 59.258 59.018 0.002 0.000 1.766 61 C CB -1.189 26.552 27.740 0.001 0.000 1.924 61 C HN 0.456 nan 8.230 nan 0.000 0.509 62 E N 0.995 121.193 120.200 -0.003 0.000 2.208 62 E HA -0.068 4.280 4.350 -0.003 0.000 0.193 62 E C 0.315 176.913 176.600 -0.004 0.000 0.988 62 E CA 0.746 57.143 56.400 -0.005 0.000 0.828 62 E CB -0.101 29.594 29.700 -0.007 0.000 0.763 62 E HN 0.670 nan 8.360 nan 0.000 0.478 63 N N -0.172 118.526 118.700 -0.003 0.000 2.727 63 N HA 0.121 4.859 4.740 -0.003 0.000 0.252 63 N C -2.449 173.061 175.510 -0.000 0.000 1.283 63 N CA -1.947 51.101 53.050 -0.003 0.000 0.782 63 N CB 1.103 39.587 38.487 -0.006 0.000 1.199 63 N HN -0.244 nan 8.380 nan 0.000 0.520 64 P HA -0.107 nan 4.420 nan 0.000 0.222 64 P C 1.294 178.598 177.300 0.006 0.000 1.147 64 P CA 1.016 64.120 63.100 0.006 0.000 0.790 64 P CB 0.202 31.905 31.700 0.005 0.000 0.780 65 S N -0.742 114.957 115.700 -0.002 0.000 2.465 65 S HA -0.140 4.329 4.470 -0.003 0.000 0.241 65 S C 1.825 176.423 174.600 -0.002 0.000 1.000 65 S CA 0.869 59.063 58.200 -0.009 0.000 0.964 65 S CB -1.643 61.547 63.200 -0.016 0.000 0.763 65 S HN 0.108 nan 8.310 nan 0.000 0.512 66 L N 0.838 122.065 121.223 0.008 0.000 2.261 66 L HA 0.032 4.371 4.340 -0.003 0.000 0.216 66 L C 1.973 178.875 176.870 0.053 0.000 1.114 66 L CA 1.364 56.216 54.840 0.020 0.000 0.777 66 L CB -0.536 41.531 42.059 0.013 0.000 0.910 66 L HN 0.589 nan 8.230 nan 0.000 0.440 67 I N -4.472 116.138 120.570 0.066 0.000 4.009 67 I HA 0.234 4.402 4.170 -0.003 0.000 0.331 67 I C 1.073 177.279 176.117 0.148 0.000 1.462 67 I CA -0.548 60.836 61.300 0.140 0.000 1.117 67 I CB 0.071 38.139 38.000 0.113 0.000 1.091 67 I HN 0.017 nan 8.210 nan 0.000 0.410 68 S N 1.499 117.213 115.700 0.022 0.000 2.587 68 S HA 0.306 4.775 4.470 -0.003 0.000 0.260 68 S C -1.514 172.868 174.600 -0.364 0.000 1.353 68 S CA -0.583 57.558 58.200 -0.098 0.000 0.995 68 S CB 0.185 63.330 63.200 -0.093 0.000 0.912 68 S HN 0.019 nan 8.310 nan 0.000 0.568 69 P HA 0.004 nan 4.420 nan 0.000 0.225 69 P C 0.998 177.892 177.300 -0.676 0.000 1.148 69 P CA 1.072 63.388 63.100 -1.305 0.000 0.779 69 P CB -0.134 31.127 31.700 -0.730 0.000 0.780 70 S N -2.798 112.709 115.700 -0.321 0.000 2.539 70 S HA 0.327 4.796 4.470 -0.003 0.000 0.221 70 S C 1.097 175.654 174.600 -0.071 0.000 0.987 70 S CA -0.286 57.825 58.200 -0.150 0.000 0.929 70 S CB -0.346 62.793 63.200 -0.102 0.000 0.832 70 S HN 0.076 nan 8.310 nan 0.000 0.492 74 Y N 3.702 124.001 120.300 -0.003 0.000 2.511 74 Y HA 0.453 5.002 4.550 -0.001 0.000 0.332 74 Y C 0.922 176.823 175.900 0.002 0.000 1.177 74 Y CA 2.316 60.416 58.100 -0.000 0.000 1.422 74 Y CB 0.502 38.961 38.460 -0.001 0.000 1.271 74 Y HN 0.713 nan 8.280 nan 0.000 0.550 75 T N 2.008 116.199 114.554 -0.604 0.000 0.541 75 T HA -0.215 4.133 4.350 -0.003 0.000 0.774 75 T C 0.261 174.844 174.700 -0.196 0.000 0.992 75 T CA -0.060 61.777 62.100 -0.439 0.000 4.077 75 T CB -0.788 67.909 68.868 -0.286 0.000 2.303 75 T HN 0.799 nan 8.240 nan 0.000 0.398 76 N N 1.116 119.724 118.700 -0.153 0.000 2.149 76 N HA -0.102 4.636 4.740 -0.003 0.000 0.188 76 N C 2.003 177.481 175.510 -0.054 0.000 1.019 76 N CA 1.792 54.792 53.050 -0.084 0.000 0.857 76 N CB -0.530 37.917 38.487 -0.067 0.000 0.997 76 N HN 0.723 nan 8.380 nan 0.000 0.426 77 R N 1.272 121.740 120.500 -0.053 0.000 2.073 77 R HA -0.000 4.338 4.340 -0.003 0.000 0.234 77 R C 2.053 178.346 176.300 -0.012 0.000 1.134 77 R CA 1.246 57.331 56.100 -0.025 0.000 0.952 77 R CB 0.045 30.333 30.300 -0.020 0.000 0.850 77 R HN 0.176 nan 8.270 nan 0.000 0.433 78 R N -0.245 120.246 120.500 -0.014 0.000 2.090 78 R HA -0.102 4.237 4.340 -0.003 0.000 0.228 78 R C 2.344 178.647 176.300 0.006 0.000 1.110 78 R CA 1.528 57.633 56.100 0.008 0.000 0.973 78 R CB -0.365 29.950 30.300 0.026 0.000 0.869 78 R HN 0.254 nan 8.270 nan 0.000 0.440 79 M N 1.100 120.695 119.600 -0.008 0.000 2.117 79 M HA -0.092 4.386 4.480 -0.003 0.000 0.262 79 M C 2.149 178.450 176.300 0.003 0.000 1.065 79 M CA 1.883 57.181 55.300 -0.003 0.000 1.114 79 M CB -0.293 32.298 32.600 -0.014 0.000 1.361 79 M HN 0.119 nan 8.290 nan 0.000 0.408 80 A N -0.202 122.618 122.820 -0.001 0.000 1.902 80 A HA 0.039 4.357 4.320 -0.003 0.000 0.217 80 A C 2.379 179.974 177.584 0.018 0.000 1.181 80 A CA 2.059 54.100 52.037 0.006 0.000 0.623 80 A CB -1.447 17.553 19.000 0.000 0.000 0.818 80 A HN 0.680 nan 8.150 nan 0.000 0.443 81 A N -1.254 121.579 122.820 0.021 0.000 1.930 81 A HA -0.172 4.146 4.320 -0.003 0.000 0.217 81 A C 2.387 179.998 177.584 0.046 0.000 1.175 81 A CA 1.624 53.684 52.037 0.037 0.000 0.627 81 A CB -1.322 17.704 19.000 0.043 0.000 0.815 81 A HN 0.790 nan 8.150 nan 0.000 0.443 82 C N -0.519 118.799 119.300 0.030 0.000 2.453 82 C HA 0.015 4.473 4.460 -0.003 0.000 0.277 82 C C 2.606 177.616 174.990 0.034 0.000 1.262 82 C CA 1.074 60.106 59.018 0.023 0.000 1.718 82 C CB -1.562 26.180 27.740 0.004 0.000 2.031 82 C HN 0.584 nan 8.230 nan 0.000 0.480 83 L N 0.809 122.050 121.223 0.029 0.000 2.042 83 L HA -0.166 4.172 4.340 -0.003 0.000 0.210 83 L C 3.020 179.916 176.870 0.044 0.000 1.076 83 L CA 2.101 56.961 54.840 0.034 0.000 0.749 83 L CB -0.862 41.212 42.059 0.024 0.000 0.893 83 L HN 0.430 nan 8.230 nan 0.000 0.432 84 R N 0.341 120.867 120.500 0.043 0.000 2.083 84 R HA -0.203 4.136 4.340 -0.003 0.000 0.237 84 R C 1.835 178.178 176.300 0.072 0.000 1.137 84 R CA 2.216 58.345 56.100 0.049 0.000 0.951 84 R CB -0.275 30.052 30.300 0.044 0.000 0.851 84 R HN 0.307 nan 8.270 nan 0.000 0.434 85 D N -0.446 120.008 120.400 0.091 0.000 2.123 85 D HA -0.107 4.532 4.640 -0.003 0.000 0.196 85 D C 1.748 178.124 176.300 0.126 0.000 0.992 85 D CA 1.561 55.639 54.000 0.130 0.000 0.833 85 D CB -0.635 40.273 40.800 0.180 0.000 0.954 85 D HN 0.523 nan 8.370 nan 0.000 0.455 86 G N 0.499 109.359 108.800 0.100 0.000 2.446 86 G HA2 -0.324 3.635 3.960 -0.003 0.000 0.217 86 G HA3 -0.324 3.635 3.960 -0.003 0.000 0.217 86 G C 1.468 176.436 174.900 0.114 0.000 1.168 86 G CA 0.949 46.113 45.100 0.107 0.000 0.771 86 G HN 0.360 nan 8.290 nan 0.000 0.551 87 E N 0.024 120.276 120.200 0.087 0.000 2.072 87 E HA -0.084 4.264 4.350 -0.003 0.000 0.191 87 E C 2.518 179.164 176.600 0.076 0.000 0.985 87 E CA 0.611 57.055 56.400 0.072 0.000 0.801 87 E CB -0.189 29.538 29.700 0.044 0.000 0.750 87 E HN 0.524 nan 8.360 nan 0.000 0.452 88 I N 0.886 121.513 120.570 0.095 0.000 2.163 88 I HA -0.320 3.849 4.170 -0.003 0.000 0.243 88 I C 2.419 178.661 176.117 0.208 0.000 1.085 88 I CA 1.163 62.545 61.300 0.136 0.000 1.347 88 I CB -0.245 37.851 38.000 0.161 0.000 1.044 88 I HN 0.219 nan 8.210 nan 0.000 0.408 89 I N -0.055 120.625 120.570 0.183 0.000 2.179 89 I HA -0.301 3.868 4.170 -0.003 0.000 0.242 89 I C 2.501 178.698 176.117 0.132 0.000 1.088 89 I CA 1.122 62.526 61.300 0.174 0.000 1.357 89 I CB -0.295 37.806 38.000 0.168 0.000 1.051 89 I HN 0.234 nan 8.210 nan 0.000 0.409 90 L N 0.947 122.255 121.223 0.140 0.000 2.042 90 L HA -0.209 4.129 4.340 -0.003 0.000 0.210 90 L C 2.594 179.490 176.870 0.044 0.000 1.076 90 L CA 1.856 56.772 54.840 0.126 0.000 0.749 90 L CB -0.575 41.581 42.059 0.162 0.000 0.893 90 L HN 0.097 nan 8.230 nan 0.000 0.432 91 R N -2.279 118.234 120.500 0.022 0.000 2.090 91 R HA -0.138 4.200 4.340 -0.003 0.000 0.228 91 R C 2.244 178.481 176.300 -0.106 0.000 1.110 91 R CA 1.477 57.538 56.100 -0.066 0.000 0.973 91 R CB -0.504 29.716 30.300 -0.134 0.000 0.869 91 R HN 0.351 nan 8.270 nan 0.000 0.440 92 Y N 0.450 120.727 120.300 -0.038 0.000 2.224 92 Y HA -0.194 4.355 4.550 -0.003 0.000 0.289 92 Y C 2.385 178.232 175.900 -0.088 0.000 1.146 92 Y CA 1.020 59.090 58.100 -0.050 0.000 1.182 92 Y CB -0.319 38.103 38.460 -0.064 0.000 0.983 92 Y HN -0.197 nan 8.280 nan 0.000 0.524 93 V N -0.340 119.563 119.914 -0.018 0.000 2.343 93 V HA -0.307 3.811 4.120 -0.003 0.000 0.247 93 V C 2.410 178.426 176.094 -0.130 0.000 1.051 93 V CA 2.081 64.262 62.300 -0.198 0.000 1.036 93 V CB -1.075 30.419 31.823 -0.549 0.000 0.654 93 V HN 0.583 nan 8.190 nan 0.000 0.451 94 S N -0.749 114.915 115.700 -0.059 0.000 2.399 94 S HA -0.278 4.191 4.470 -0.003 0.000 0.231 94 S C 1.998 176.567 174.600 -0.051 0.000 1.022 94 S CA 1.714 59.896 58.200 -0.031 0.000 0.983 94 S CB -0.739 62.452 63.200 -0.016 0.000 0.803 94 S HN 0.648 nan 8.310 nan 0.000 0.480 95 Y N 2.260 122.474 120.300 -0.143 0.000 2.263 95 Y HA 0.210 4.758 4.550 -0.003 0.000 0.292 95 Y C 2.614 178.427 175.900 -0.145 0.000 1.130 95 Y CA 0.614 58.631 58.100 -0.139 0.000 1.179 95 Y CB -0.757 37.605 38.460 -0.163 0.000 0.998 95 Y HN 0.354 nan 8.280 nan 0.000 0.532 96 A N -0.137 122.579 122.820 -0.173 0.000 1.902 96 A HA -0.204 4.114 4.320 -0.003 0.000 0.217 96 A C 2.111 179.419 177.584 -0.460 0.000 1.181 96 A CA 1.824 53.554 52.037 -0.511 0.000 0.623 96 A CB -1.095 17.278 19.000 -1.044 0.000 0.818 96 A HN 0.511 nan 8.150 nan 0.000 0.443 97 L N -0.908 120.189 121.223 -0.210 0.000 2.109 97 L HA -0.044 4.294 4.340 -0.003 0.000 0.207 97 L C 2.230 179.076 176.870 -0.040 0.000 1.086 97 L CA 1.719 56.587 54.840 0.047 0.000 0.760 97 L CB -0.547 41.582 42.059 0.115 0.000 0.910 97 L HN 0.385 nan 8.230 nan 0.000 0.437 98 L N -0.685 120.445 121.223 -0.154 0.000 2.012 98 L HA -0.184 4.154 4.340 -0.003 0.000 0.210 98 L C 2.535 179.297 176.870 -0.180 0.000 1.073 98 L CA 2.355 57.088 54.840 -0.178 0.000 0.748 98 L CB -0.846 41.039 42.059 -0.290 0.000 0.891 98 L HN 0.530 nan 8.230 nan 0.000 0.431 99 S N -1.382 114.131 115.700 -0.312 0.000 2.528 99 S HA 0.252 4.721 4.470 -0.003 0.000 0.219 99 S C 1.536 176.100 174.600 -0.061 0.000 0.985 99 S CA 0.224 58.316 58.200 -0.180 0.000 0.914 99 S CB -0.404 62.635 63.200 -0.268 0.000 0.776 99 S HN 0.881 nan 8.310 nan 0.000 0.526 100 G N 1.133 109.906 108.800 -0.046 0.000 2.198 100 G HA2 -0.194 3.764 3.960 -0.003 0.000 0.260 100 G HA3 -0.194 3.764 3.960 -0.003 0.000 0.260 100 G C -0.411 174.533 174.900 0.072 0.000 1.025 100 G CA 0.362 45.494 45.100 0.052 0.000 0.769 100 G HN 0.714 nan 8.290 nan 0.000 0.507 101 D N -1.457 118.935 120.400 -0.013 0.000 2.947 101 D HA 0.632 5.270 4.640 -0.003 0.000 0.224 101 D C 0.694 176.920 176.300 -0.123 0.000 1.230 101 D CA 0.206 54.210 54.000 0.007 0.000 0.871 101 D CB 1.187 42.005 40.800 0.030 0.000 1.671 101 D HN 0.454 nan 8.370 nan 0.000 0.507 102 A N 2.151 124.944 122.820 -0.044 0.000 2.251 102 A HA 0.062 4.380 4.320 -0.003 0.000 0.209 102 A C 1.826 179.394 177.584 -0.027 0.000 1.187 102 A CA 1.097 53.066 52.037 -0.114 0.000 0.823 102 A CB -0.344 18.707 19.000 0.084 0.000 0.846 102 A HN 0.542 nan 8.150 nan 0.000 0.486 103 S N -0.211 115.500 115.700 0.018 0.000 2.356 103 S HA -0.155 4.314 4.470 -0.003 0.000 0.223 103 S C 1.697 176.314 174.600 0.027 0.000 1.032 103 S CA 1.620 59.839 58.200 0.031 0.000 1.005 103 S CB -0.931 62.299 63.200 0.051 0.000 0.867 103 S HN 0.237 nan 8.310 nan 0.000 0.449 104 V N 2.092 122.050 119.914 0.073 0.000 2.427 104 V HA -0.081 4.037 4.120 -0.003 0.000 0.248 104 V C 2.510 178.620 176.094 0.027 0.000 1.051 104 V CA 1.647 63.991 62.300 0.073 0.000 1.048 104 V CB -0.969 30.926 31.823 0.121 0.000 0.666 104 V HN 0.515 nan 8.190 nan 0.000 0.456 105 L N 0.578 121.827 121.223 0.043 0.000 2.012 105 L HA -0.212 4.126 4.340 -0.003 0.000 0.210 105 L C 2.366 179.147 176.870 -0.149 0.000 1.073 105 L CA 2.115 56.921 54.840 -0.057 0.000 0.748 105 L CB -0.753 41.279 42.059 -0.045 0.000 0.891 105 L HN 0.385 nan 8.230 nan 0.000 0.431 106 E N -0.615 119.538 120.200 -0.079 0.000 2.077 106 E HA -0.205 4.143 4.350 -0.003 0.000 0.193 106 E C 1.699 178.239 176.600 -0.099 0.000 0.989 106 E CA 1.435 57.793 56.400 -0.070 0.000 0.800 106 E CB -0.134 29.552 29.700 -0.024 0.000 0.746 106 E HN 0.603 nan 8.360 nan 0.000 0.452 107 D N -0.251 120.093 120.400 -0.094 0.000 2.216 107 D HA -0.004 4.634 4.640 -0.003 0.000 0.208 107 D C 1.594 177.812 176.300 -0.136 0.000 0.960 107 D CA 0.843 54.791 54.000 -0.087 0.000 0.861 107 D CB 0.096 40.868 40.800 -0.047 0.000 0.985 107 D HN 0.022 nan 8.370 nan 0.000 0.493 108 R N -1.050 119.322 120.500 -0.215 0.000 2.335 108 R HA 0.262 4.600 4.340 -0.003 0.000 0.210 108 R C 1.531 177.505 176.300 -0.544 0.000 0.892 108 R CA 0.015 55.949 56.100 -0.276 0.000 1.048 108 R CB 0.397 30.611 30.300 -0.143 0.000 1.067 108 R HN 0.126 nan 8.270 nan 0.000 0.524 109 C N -0.664 118.240 119.300 -0.660 0.000 2.426 109 C HA 0.334 4.793 4.460 -0.003 0.000 0.436 109 C C 1.808 176.607 174.990 -0.319 0.000 1.380 109 C CA -0.093 58.534 59.018 -0.652 0.000 2.446 109 C CB -0.252 26.936 27.740 -0.920 0.000 2.794 109 C HN 0.385 nan 8.230 nan 0.000 0.559 110 L N 0.918 122.001 121.223 -0.234 0.000 2.298 110 L HA 0.153 4.491 4.340 -0.003 0.000 0.209 110 L C 0.870 177.669 176.870 -0.119 0.000 1.084 110 L CA 0.457 55.215 54.840 -0.136 0.000 0.816 110 L CB -0.689 41.321 42.059 -0.081 0.000 0.967 110 L HN 0.421 nan 8.230 nan 0.000 0.460 111 N N 0.502 119.129 118.700 -0.121 0.000 2.427 111 N HA 0.147 4.885 4.740 -0.003 0.000 0.269 111 N C 1.002 176.451 175.510 -0.101 0.000 1.235 111 N CA 0.736 53.731 53.050 -0.091 0.000 0.934 111 N CB 0.388 38.828 38.487 -0.079 0.000 1.121 111 N HN 0.324 nan 8.380 nan 0.000 0.480 112 G N 2.718 111.465 108.800 -0.088 0.000 2.195 112 G HA2 -0.283 3.675 3.960 -0.003 0.000 0.246 112 G HA3 -0.283 3.675 3.960 -0.003 0.000 0.246 112 G C 0.642 175.459 174.900 -0.140 0.000 0.984 112 G CA 0.252 45.295 45.100 -0.095 0.000 0.633 112 G HN 0.547 nan 8.290 nan 0.000 0.525 113 L N 1.234 122.352 121.223 -0.174 0.000 2.027 113 L HA 0.262 4.601 4.340 -0.003 0.000 0.206 113 L C 2.618 179.309 176.870 -0.299 0.000 1.074 113 L CA 3.159 57.815 54.840 -0.307 0.000 0.745 113 L CB -0.556 41.335 42.059 -0.280 0.000 0.898 113 L HN 0.385 nan 8.230 nan 0.000 0.433 114 K N -0.519 119.819 120.400 -0.103 0.000 2.097 114 K HA -0.215 4.104 4.320 -0.003 0.000 0.206 114 K C 1.912 178.514 176.600 0.004 0.000 1.049 114 K CA 1.805 58.100 56.287 0.013 0.000 0.933 114 K CB -0.077 32.448 32.500 0.041 0.000 0.717 114 K HN 0.483 nan 8.250 nan 0.000 0.442 115 E N -0.460 119.718 120.200 -0.037 0.000 2.077 115 E HA -0.140 4.208 4.350 -0.003 0.000 0.193 115 E C 1.929 178.511 176.600 -0.029 0.000 0.989 115 E CA 1.619 58.005 56.400 -0.023 0.000 0.800 115 E CB -0.016 29.665 29.700 -0.031 0.000 0.746 115 E HN 0.310 nan 8.360 nan 0.000 0.452 116 T N 0.363 114.860 114.554 -0.095 0.000 2.684 116 T HA -0.169 4.180 4.350 -0.003 0.000 0.267 116 T C 1.453 176.156 174.700 0.005 0.000 1.036 116 T CA 1.193 63.234 62.100 -0.099 0.000 1.148 116 T CB -0.327 68.410 68.868 -0.218 0.000 0.863 116 T HN 0.176 nan 8.240 nan 0.000 0.436 117 Y N 1.618 121.920 120.300 0.003 0.000 2.274 117 Y HA -0.026 4.523 4.550 -0.002 0.000 0.290 117 Y C 2.975 178.879 175.900 0.008 0.000 1.145 117 Y CA 0.008 58.113 58.100 0.007 0.000 1.203 117 Y CB -1.043 37.423 38.460 0.010 0.000 0.984 117 Y HN 0.157 nan 8.280 nan 0.000 0.533 118 S N -0.339 115.455 115.700 0.157 0.000 2.368 118 S HA -0.204 4.264 4.470 -0.003 0.000 0.225 118 S C 2.332 176.972 174.600 0.066 0.000 1.030 118 S CA 1.504 59.757 58.200 0.089 0.000 0.999 118 S CB -0.579 62.656 63.200 0.058 0.000 0.844 118 S HN 0.667 nan 8.310 nan 0.000 0.459 119 S N 1.722 117.456 115.700 0.057 0.000 2.382 119 S HA 0.031 4.499 4.470 -0.003 0.000 0.228 119 S C 1.720 176.351 174.600 0.050 0.000 1.027 119 S CA 0.885 59.110 58.200 0.041 0.000 0.991 119 S CB -0.561 62.654 63.200 0.025 0.000 0.823 119 S HN 0.457 nan 8.310 nan 0.000 0.469 120 L N 0.763 122.032 121.223 0.077 0.000 2.446 120 L HA 0.303 4.641 4.340 -0.003 0.000 0.219 120 L C 1.823 178.731 176.870 0.064 0.000 1.116 120 L CA 0.419 55.306 54.840 0.077 0.000 0.844 120 L CB -0.691 41.438 42.059 0.117 0.000 0.970 120 L HN 0.623 nan 8.230 nan 0.000 0.457 121 G N 0.664 109.503 108.800 0.064 0.000 2.171 121 G HA2 -0.225 3.734 3.960 -0.003 0.000 0.238 121 G HA3 -0.225 3.734 3.960 -0.003 0.000 0.238 121 G C 0.036 174.948 174.900 0.021 0.000 1.039 121 G CA -0.086 45.037 45.100 0.039 0.000 0.759 121 G HN 0.076 nan 8.290 nan 0.000 0.501 122 V N 2.623 122.551 119.914 0.023 0.000 2.427 122 V HA 0.351 4.469 4.120 -0.003 0.000 0.268 122 V C -1.053 174.979 176.094 -0.104 0.000 1.046 122 V CA -1.109 61.143 62.300 -0.079 0.000 0.970 122 V CB 1.146 32.831 31.823 -0.230 0.000 1.001 122 V HN 0.322 nan 8.190 nan 0.000 0.476 123 P HA 0.179 nan 4.420 nan 0.000 0.270 123 P C 0.433 177.689 177.300 -0.073 0.000 1.242 123 P CA -0.106 62.961 63.100 -0.056 0.000 0.768 123 P CB 1.430 33.106 31.700 -0.040 0.000 0.820 124 A N 4.982 127.779 122.820 -0.037 0.000 1.968 124 A HA -0.172 4.146 4.320 -0.003 0.000 0.217 124 A C 1.940 179.514 177.584 -0.017 0.000 1.169 124 A CA 1.293 53.316 52.037 -0.023 0.000 0.638 124 A CB -0.875 18.136 19.000 0.018 0.000 0.812 124 A HN 0.619 nan 8.150 nan 0.000 0.446 125 N N 0.596 119.288 118.700 -0.013 0.000 2.142 125 N HA -0.116 4.622 4.740 -0.003 0.000 0.186 125 N C 1.590 177.091 175.510 -0.015 0.000 1.023 125 N CA 1.969 55.014 53.050 -0.008 0.000 0.852 125 N CB -0.942 37.542 38.487 -0.006 0.000 0.998 125 N HN 0.303 nan 8.380 nan 0.000 0.424 126 S N 0.972 116.655 115.700 -0.027 0.000 2.368 126 S HA -0.078 4.390 4.470 -0.003 0.000 0.224 126 S C 1.781 176.358 174.600 -0.038 0.000 1.029 126 S CA 0.858 59.039 58.200 -0.031 0.000 0.988 126 S CB -0.585 62.593 63.200 -0.037 0.000 0.838 126 S HN 0.515 nan 8.310 nan 0.000 0.462 127 N N 1.121 119.782 118.700 -0.065 0.000 2.104 127 N HA -0.108 4.630 4.740 -0.003 0.000 0.190 127 N C 1.859 177.363 175.510 -0.011 0.000 1.024 127 N CA 0.933 53.940 53.050 -0.072 0.000 0.853 127 N CB -0.215 38.181 38.487 -0.152 0.000 1.008 127 N HN 0.419 nan 8.380 nan 0.000 0.424 128 A N 0.867 123.688 122.820 0.001 0.000 1.933 128 A HA -0.160 4.158 4.320 -0.003 0.000 0.218 128 A C 2.106 179.700 177.584 0.015 0.000 1.175 128 A CA 1.302 53.353 52.037 0.023 0.000 0.628 128 A CB -0.457 18.557 19.000 0.022 0.000 0.814 128 A HN 0.190 nan 8.150 nan 0.000 0.444 129 R N 0.146 120.646 120.500 0.001 0.000 2.090 129 R HA 0.071 4.410 4.340 -0.003 0.000 0.228 129 R C 2.133 178.430 176.300 -0.005 0.000 1.110 129 R CA 1.724 57.821 56.100 -0.005 0.000 0.973 129 R CB -0.956 29.338 30.300 -0.009 0.000 0.869 129 R HN 0.373 nan 8.270 nan 0.000 0.440 130 A N -0.169 122.651 122.820 0.001 0.000 1.883 130 A HA -0.125 4.193 4.320 -0.003 0.000 0.217 130 A C 2.299 179.899 177.584 0.026 0.000 1.186 130 A CA 1.916 53.960 52.037 0.012 0.000 0.624 130 A CB -0.818 18.191 19.000 0.015 0.000 0.822 130 A HN 0.176 nan 8.150 nan 0.000 0.444 131 V N 0.916 120.860 119.914 0.052 0.000 2.343 131 V HA -0.233 3.885 4.120 -0.003 0.000 0.247 131 V C 3.000 179.090 176.094 -0.007 0.000 1.051 131 V CA 2.356 64.715 62.300 0.098 0.000 1.036 131 V CB -0.878 31.041 31.823 0.160 0.000 0.654 131 V HN 0.834 nan 8.190 nan 0.000 0.451 132 S N 0.031 115.717 115.700 -0.024 0.000 2.402 132 S HA -0.097 4.372 4.470 -0.003 0.000 0.229 132 S C 1.937 176.462 174.600 -0.126 0.000 1.021 132 S CA 1.395 59.550 58.200 -0.076 0.000 0.974 132 S CB -0.586 62.592 63.200 -0.037 0.000 0.800 132 S HN 0.547 nan 8.310 nan 0.000 0.484 133 I N 1.305 121.823 120.570 -0.087 0.000 2.252 133 I HA -0.152 4.016 4.170 -0.003 0.000 0.245 133 I C 2.794 178.830 176.117 -0.134 0.000 1.102 133 I CA 1.391 62.637 61.300 -0.089 0.000 1.385 133 I CB -0.435 37.538 38.000 -0.043 0.000 1.064 133 I HN 0.296 nan 8.210 nan 0.000 0.414 134 M N 0.403 119.918 119.600 -0.141 0.000 2.117 134 M HA -0.243 4.235 4.480 -0.003 0.000 0.262 134 M C 2.435 178.384 176.300 -0.586 0.000 1.065 134 M CA 1.729 56.923 55.300 -0.178 0.000 1.114 134 M CB -0.518 32.095 32.600 0.021 0.000 1.361 134 M HN 0.163 nan 8.290 nan 0.000 0.408 135 K N 0.768 120.566 120.400 -1.004 0.000 2.032 135 K HA -0.182 4.137 4.320 -0.003 0.000 0.209 135 K C 1.959 178.268 176.600 -0.486 0.000 1.048 135 K CA 1.727 57.266 56.287 -1.248 0.000 0.927 135 K CB -0.139 31.914 32.500 -0.745 0.000 0.712 135 K HN 0.274 nan 8.250 nan 0.000 0.441 136 A N 0.884 123.529 122.820 -0.292 0.000 1.902 136 A HA -0.183 4.135 4.320 -0.003 0.000 0.217 136 A C 2.466 179.966 177.584 -0.141 0.000 1.181 136 A CA 1.738 53.674 52.037 -0.168 0.000 0.623 136 A CB -1.018 17.906 19.000 -0.127 0.000 0.818 136 A HN 0.601 nan 8.150 nan 0.000 0.443 137 C N -1.024 118.204 119.300 -0.120 0.000 2.432 137 C HA 0.023 4.482 4.460 -0.003 0.000 0.277 137 C C 3.325 178.367 174.990 0.087 0.000 1.249 137 C CA 0.842 59.835 59.018 -0.042 0.000 1.725 137 C CB -1.425 26.374 27.740 0.099 0.000 2.028 137 C HN 0.713 nan 8.230 nan 0.000 0.477 138 A N 0.217 123.101 122.820 0.107 0.000 1.902 138 A HA -0.102 4.216 4.320 -0.003 0.000 0.217 138 A C 2.293 179.981 177.584 0.174 0.000 1.181 138 A CA 2.116 54.302 52.037 0.248 0.000 0.623 138 A CB -0.763 18.444 19.000 0.345 0.000 0.818 138 A HN 0.378 nan 8.150 nan 0.000 0.443 139 V N -0.256 119.690 119.914 0.053 0.000 2.407 139 V HA -0.230 3.889 4.120 -0.003 0.000 0.248 139 V C 3.002 179.098 176.094 0.002 0.000 1.055 139 V CA 1.885 64.204 62.300 0.033 0.000 1.049 139 V CB -1.062 30.753 31.823 -0.014 0.000 0.662 139 V HN 0.617 nan 8.190 nan 0.000 0.455 140 A N -0.818 121.959 122.820 -0.072 0.000 1.968 140 A HA -0.116 4.202 4.320 -0.003 0.000 0.217 140 A C 1.979 179.470 177.584 -0.155 0.000 1.169 140 A CA 1.411 53.355 52.037 -0.156 0.000 0.638 140 A CB -0.580 18.252 19.000 -0.280 0.000 0.812 140 A HN 0.460 nan 8.150 nan 0.000 0.446 141 F N -0.375 119.584 119.950 0.015 0.000 2.206 141 F HA -0.082 4.443 4.527 -0.003 0.000 0.298 141 F C 2.387 178.203 175.800 0.028 0.000 1.090 141 F CA 1.272 59.285 58.000 0.023 0.000 1.323 141 F CB -0.455 38.565 39.000 0.033 0.000 1.028 141 F HN 0.028 nan 8.300 nan 0.000 0.492 142 V N -0.482 119.558 119.914 0.209 0.000 2.302 142 V HA -0.179 3.939 4.120 -0.003 0.000 0.243 142 V C 0.956 177.101 176.094 0.085 0.000 1.036 142 V CA 1.510 63.891 62.300 0.136 0.000 1.020 142 V CB -0.598 31.299 31.823 0.124 0.000 0.657 142 V HN 0.217 nan 8.190 nan 0.000 0.453 143 N N 1.865 120.599 118.700 0.056 0.000 3.229 143 N HA 0.065 4.803 4.740 -0.003 0.000 0.275 143 N C -0.399 175.118 175.510 0.012 0.000 1.225 143 N CA 0.044 53.112 53.050 0.029 0.000 1.119 143 N CB -0.723 37.773 38.487 0.016 0.000 1.392 143 N HN 0.549 nan 8.380 nan 0.000 0.520 144 N N 0.437 119.151 118.700 0.024 0.000 2.439 144 N HA 0.094 4.832 4.740 -0.003 0.000 0.249 144 N C 0.162 175.677 175.510 0.008 0.000 1.003 144 N CA -0.268 52.787 53.050 0.009 0.000 0.942 144 N CB 0.587 39.097 38.487 0.038 0.000 1.115 144 N HN 0.301 nan 8.380 nan 0.000 0.505 145 T N 0.665 115.215 114.554 -0.005 0.000 3.223 145 T HA 0.335 4.683 4.350 -0.003 0.000 0.259 145 T C 0.748 175.446 174.700 -0.002 0.000 1.015 145 T CA -0.651 61.448 62.100 -0.002 0.000 0.908 145 T CB 0.171 69.035 68.868 -0.007 0.000 1.054 145 T HN 0.435 nan 8.240 nan 0.000 0.567 146 A N 2.114 124.934 122.820 -0.001 0.000 2.346 146 A HA 0.618 4.936 4.320 -0.003 0.000 0.255 146 A C 0.980 178.568 177.584 0.007 0.000 1.113 146 A CA -0.264 51.774 52.037 0.001 0.000 0.798 146 A CB -0.070 18.932 19.000 0.004 0.000 1.073 146 A HN 0.769 nan 8.150 nan 0.000 0.502 147 S N -0.720 114.984 115.700 0.006 0.000 2.589 147 S HA 0.114 4.582 4.470 -0.003 0.000 0.265 147 S C 0.951 175.559 174.600 0.012 0.000 1.342 147 S CA 0.570 58.775 58.200 0.008 0.000 1.005 147 S CB 0.679 63.883 63.200 0.006 0.000 0.909 147 S HN 0.801 nan 8.310 nan 0.000 0.555 148 Q N 1.143 120.950 119.800 0.012 0.000 2.133 148 Q HA -0.211 4.128 4.340 -0.003 0.000 0.208 148 Q C 1.862 177.871 176.000 0.015 0.000 0.991 148 Q CA 2.290 58.101 55.803 0.014 0.000 0.867 148 Q CB -0.482 28.263 28.738 0.012 0.000 0.911 148 Q HN 0.798 nan 8.270 nan 0.000 0.417 149 K N 0.295 120.703 120.400 0.013 0.000 2.211 149 K HA -0.104 4.215 4.320 -0.003 0.000 0.204 149 K C 1.218 177.828 176.600 0.017 0.000 1.047 149 K CA 1.510 57.806 56.287 0.014 0.000 0.935 149 K CB 0.044 32.550 32.500 0.011 0.000 0.728 149 K HN 0.261 nan 8.250 nan 0.000 0.452 150 K N -0.331 120.081 120.400 0.019 0.000 2.393 150 K HA 0.166 4.484 4.320 -0.003 0.000 0.193 150 K C -0.133 176.488 176.600 0.035 0.000 1.026 150 K CA -0.031 56.271 56.287 0.025 0.000 1.064 150 K CB 0.292 32.805 32.500 0.021 0.000 0.833 150 K HN 0.077 nan 8.250 nan 0.000 0.521 151 L N 0.857 122.099 121.223 0.032 0.000 2.343 151 L HA 0.142 4.480 4.340 -0.003 0.000 0.275 151 L C 1.417 178.308 176.870 0.036 0.000 1.056 151 L CA -0.420 54.444 54.840 0.040 0.000 0.804 151 L CB 1.662 43.742 42.059 0.036 0.000 1.203 151 L HN 0.005 nan 8.230 nan 0.000 0.440 152 S N -1.068 114.657 115.700 0.041 0.000 2.562 152 S HA 0.018 4.486 4.470 -0.003 0.000 0.221 152 S C 0.667 175.283 174.600 0.027 0.000 0.975 152 S CA 0.161 58.379 58.200 0.031 0.000 0.918 152 S CB -0.444 62.773 63.200 0.029 0.000 0.772 152 S HN 0.794 nan 8.310 nan 0.000 0.531 153 T N -0.727 113.845 114.554 0.030 0.000 2.930 153 T HA 0.663 5.011 4.350 -0.003 0.000 0.290 153 T C -3.455 171.259 174.700 0.023 0.000 1.052 153 T CA -2.463 59.653 62.100 0.026 0.000 1.017 153 T CB 1.075 69.962 68.868 0.031 0.000 1.137 153 T HN -0.139 nan 8.240 nan 0.000 0.511 154 P HA 0.127 nan 4.420 nan 0.000 0.264 154 P C -0.088 177.223 177.300 0.019 0.000 1.193 154 P CA -0.234 62.877 63.100 0.017 0.000 0.763 154 P CB 0.162 31.872 31.700 0.015 0.000 0.810 155 Q N 1.803 121.613 119.800 0.017 0.000 2.330 155 Q HA 0.509 4.847 4.340 -0.003 0.000 0.279 155 Q C 0.091 176.100 176.000 0.015 0.000 1.024 155 Q CA -0.343 55.470 55.803 0.017 0.000 0.900 155 Q CB 0.395 29.142 28.738 0.014 0.000 1.221 155 Q HN 0.586 nan 8.270 nan 0.000 0.396 156 G N 1.181 109.991 108.800 0.016 0.000 2.430 156 G HA2 0.189 4.147 3.960 -0.003 0.000 0.300 156 G HA3 0.189 4.147 3.960 -0.003 0.000 0.300 156 G C -1.979 172.930 174.900 0.015 0.000 1.330 156 G CA -0.698 44.411 45.100 0.014 0.000 0.813 156 G HN 0.641 nan 8.290 nan 0.000 0.487 157 D N -0.481 119.927 120.400 0.013 0.000 2.396 157 D HA 0.449 5.088 4.640 -0.003 0.000 0.225 157 D C 0.562 176.872 176.300 0.016 0.000 1.121 157 D CA -0.420 53.587 54.000 0.012 0.000 0.853 157 D CB 0.660 41.465 40.800 0.008 0.000 1.043 157 D HN 0.325 nan 8.370 nan 0.000 0.500 158 C N 2.847 122.159 119.300 0.020 0.000 2.668 158 C HA 0.092 4.551 4.460 -0.003 0.000 0.301 158 C C 2.247 177.251 174.990 0.023 0.000 1.351 158 C CA 0.052 59.085 59.018 0.025 0.000 1.757 158 C CB -1.669 26.094 27.740 0.037 0.000 2.179 158 C HN 0.718 nan 8.230 nan 0.000 0.586 159 S N 1.168 116.877 115.700 0.015 0.000 2.400 159 S HA -0.102 4.366 4.470 -0.003 0.000 0.232 159 S C 1.973 176.578 174.600 0.007 0.000 1.025 159 S CA 1.766 59.972 58.200 0.010 0.000 0.993 159 S CB -0.577 62.626 63.200 0.004 0.000 0.808 159 S HN 0.608 nan 8.310 nan 0.000 0.478 160 G N 2.077 110.880 108.800 0.006 0.000 2.433 160 G HA2 -0.078 3.881 3.960 -0.003 0.000 0.216 160 G HA3 -0.078 3.881 3.960 -0.003 0.000 0.216 160 G C 1.441 176.341 174.900 -0.001 0.000 1.186 160 G CA 0.973 46.072 45.100 -0.001 0.000 0.779 160 G HN 0.519 nan 8.290 nan 0.000 0.543 161 L N 0.779 122.011 121.223 0.015 0.000 2.131 161 L HA -0.012 4.326 4.340 -0.003 0.000 0.210 161 L C 3.360 180.252 176.870 0.036 0.000 1.092 161 L CA 0.864 55.720 54.840 0.027 0.000 0.759 161 L CB -0.270 41.815 42.059 0.044 0.000 0.903 161 L HN 0.311 nan 8.230 nan 0.000 0.435 162 A N -1.087 121.756 122.820 0.038 0.000 1.898 162 A HA -0.225 4.093 4.320 -0.003 0.000 0.216 162 A C 2.544 180.146 177.584 0.030 0.000 1.181 162 A CA 1.968 54.035 52.037 0.050 0.000 0.620 162 A CB -0.672 18.352 19.000 0.039 0.000 0.819 162 A HN 0.348 nan 8.150 nan 0.000 0.442 163 S N -0.719 114.981 115.700 0.001 0.000 2.368 163 S HA -0.212 4.257 4.470 -0.003 0.000 0.225 163 S C 2.034 176.592 174.600 -0.071 0.000 1.030 163 S CA 1.679 59.865 58.200 -0.023 0.000 0.999 163 S CB -0.328 62.855 63.200 -0.028 0.000 0.844 163 S HN 0.682 nan 8.310 nan 0.000 0.459 164 E N -0.117 120.024 120.200 -0.097 0.000 2.051 164 E HA -0.117 4.232 4.350 -0.003 0.000 0.192 164 E C 2.023 178.398 176.600 -0.376 0.000 0.991 164 E CA 1.409 57.662 56.400 -0.246 0.000 0.799 164 E CB -0.310 29.297 29.700 -0.155 0.000 0.748 164 E HN 0.391 nan 8.360 nan 0.000 0.449 165 V N 0.467 120.337 119.914 -0.073 0.000 2.515 165 V HA -0.120 3.998 4.120 -0.003 0.000 0.250 165 V C 2.130 178.348 176.094 0.206 0.000 1.058 165 V CA 2.094 64.462 62.300 0.113 0.000 1.064 165 V CB -0.554 31.426 31.823 0.260 0.000 0.675 165 V HN 0.515 nan 8.190 nan 0.000 0.461 166 G N -0.269 108.622 108.800 0.152 0.000 2.440 166 G HA2 -0.219 3.739 3.960 -0.003 0.000 0.218 166 G HA3 -0.219 3.739 3.960 -0.003 0.000 0.218 166 G C 1.580 176.550 174.900 0.117 0.000 1.154 166 G CA 0.883 46.089 45.100 0.177 0.000 0.767 166 G HN 0.652 nan 8.290 nan 0.000 0.552 167 G N -0.301 108.462 108.800 -0.062 0.000 2.432 167 G HA2 -0.137 3.821 3.960 -0.003 0.000 0.219 167 G HA3 -0.137 3.821 3.960 -0.003 0.000 0.219 167 G C 1.589 176.465 174.900 -0.041 0.000 1.135 167 G CA 0.957 45.997 45.100 -0.099 0.000 0.767 167 G HN 0.426 nan 8.290 nan 0.000 0.550 168 Y N 0.049 120.377 120.300 0.047 0.000 2.200 168 Y HA 0.089 4.637 4.550 -0.003 0.000 0.290 168 Y C 2.434 178.305 175.900 -0.048 0.000 1.137 168 Y CA 0.062 58.142 58.100 -0.033 0.000 1.163 168 Y CB -0.926 37.462 38.460 -0.119 0.000 0.988 168 Y HN 0.182 nan 8.280 nan 0.000 0.518 169 F N 0.548 120.607 119.950 0.181 0.000 2.171 169 F HA -0.188 4.338 4.527 -0.002 0.000 0.300 169 F C 1.969 177.822 175.800 0.088 0.000 1.090 169 F CA 1.479 59.552 58.000 0.122 0.000 1.293 169 F CB -0.472 38.583 39.000 0.092 0.000 1.013 169 F HN 0.034 nan 8.300 nan 0.000 0.486 170 D N 0.106 120.652 120.400 0.242 0.000 2.178 170 D HA -0.128 4.510 4.640 -0.003 0.000 0.202 170 D C 2.062 178.433 176.300 0.118 0.000 0.974 170 D CA 1.003 55.090 54.000 0.145 0.000 0.841 170 D CB -0.297 40.559 40.800 0.092 0.000 0.953 170 D HN 0.270 nan 8.370 nan 0.000 0.478 171 K N 0.308 120.782 120.400 0.123 0.000 2.097 171 K HA -0.057 4.262 4.320 -0.003 0.000 0.205 171 K C 2.132 178.785 176.600 0.088 0.000 1.050 171 K CA 0.477 56.823 56.287 0.098 0.000 0.938 171 K CB 0.065 32.632 32.500 0.112 0.000 0.718 171 K HN 0.002 nan 8.250 nan 0.000 0.442 172 V N 1.123 121.101 119.914 0.107 0.000 2.295 172 V HA -0.252 3.867 4.120 -0.003 0.000 0.246 172 V C 2.144 178.306 176.094 0.113 0.000 1.049 172 V CA 2.121 64.484 62.300 0.106 0.000 1.024 172 V CB -0.696 31.210 31.823 0.139 0.000 0.648 172 V HN 0.372 nan 8.190 nan 0.000 0.447 173 T N 0.547 115.178 114.554 0.128 0.000 2.720 173 T HA -0.203 4.146 4.350 -0.003 0.000 0.268 173 T C 2.034 176.780 174.700 0.077 0.000 1.037 173 T CA 1.784 63.946 62.100 0.102 0.000 1.144 173 T CB -0.464 68.463 68.868 0.098 0.000 0.864 173 T HN 0.578 nan 8.240 nan 0.000 0.444 174 A N 1.110 123.972 122.820 0.071 0.000 1.969 174 A HA 0.227 4.545 4.320 -0.003 0.000 0.218 174 A C 2.573 180.186 177.584 0.050 0.000 1.169 174 A CA 1.696 53.765 52.037 0.053 0.000 0.635 174 A CB -0.872 18.156 19.000 0.048 0.000 0.810 174 A HN 0.511 nan 8.150 nan 0.000 0.445 175 A N 0.265 123.117 122.820 0.053 0.000 1.929 175 A HA 0.074 4.392 4.320 -0.003 0.000 0.216 175 A C 1.994 179.612 177.584 0.058 0.000 1.176 175 A CA 1.368 53.431 52.037 0.043 0.000 0.628 175 A CB -0.530 18.488 19.000 0.029 0.000 0.816 175 A HN 0.975 nan 8.150 nan 0.000 0.444 176 I N -2.297 118.325 120.570 0.086 0.000 3.968 176 I HA 0.176 4.344 4.170 -0.003 0.000 0.328 176 I C 0.991 177.166 176.117 0.097 0.000 1.290 176 I CA 0.347 61.721 61.300 0.124 0.000 1.163 176 I CB -0.035 38.086 38.000 0.202 0.000 1.024 176 I HN 0.213 nan 8.210 nan 0.000 0.413 177 S N 0.000 115.742 115.700 0.069 0.000 2.498 177 S HA 0.000 4.468 4.470 -0.003 0.000 0.327 177 S CA 0.000 58.231 58.200 0.051 0.000 1.107 177 S CB 0.000 63.226 63.200 0.043 0.000 0.593 177 S HN 0.000 nan 8.310 nan 0.000 0.517