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 1s7l_1_A DATA FIRST_RESID 3 DATA SEQUENCE EIIPVSTTLE LRAADESHVP ALHQLVLKNK AWLQQSLDWP QYVTSQEETR DATA SEQUENCE KHVQGNILLH QRGYAKMYLI FCQNEMAGVL SFNAIEPINK AAYIGYWLDE DATA SEQUENCE SFQGQGIMSQ SLQALMTHYA RRGDIRRFVI KCRVDNQASN AVARRNHFTL DATA SEQUENCE EGCMKQAEYL NGDYHDVNMY ARIIDAD 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 3 E HA 0.000 nan 4.350 nan 0.000 0.291 3 E C 0.000 176.671 176.600 0.118 0.000 1.382 3 E CA 0.000 56.462 56.400 0.103 0.000 0.976 3 E CB 0.000 29.799 29.700 0.165 0.000 0.812 4 I N 5.397 126.011 120.570 0.073 0.000 2.465 4 I HA 0.474 4.644 4.170 -0.000 0.000 0.291 4 I C 0.055 176.160 176.117 -0.019 0.000 1.014 4 I CA -0.841 60.484 61.300 0.042 0.000 1.093 4 I CB 1.513 39.516 38.000 0.005 0.000 1.267 4 I HN 0.554 nan 8.210 nan 0.000 0.431 5 I N 7.509 128.028 120.570 -0.085 0.000 2.355 5 I HA 0.309 4.479 4.170 -0.000 0.000 0.288 5 I C -2.284 173.755 176.117 -0.130 0.000 0.999 5 I CA -1.811 59.359 61.300 -0.216 0.000 1.163 5 I CB 2.003 39.724 38.000 -0.464 0.000 1.316 5 I HN 0.221 nan 8.210 nan 0.000 0.454 6 P HA 0.123 nan 4.420 nan 0.000 0.271 6 P C 0.206 177.473 177.300 -0.056 0.000 1.216 6 P CA -0.089 62.980 63.100 -0.052 0.000 0.776 6 P CB 1.435 33.117 31.700 -0.030 0.000 0.881 7 V N 0.837 120.726 119.914 -0.042 0.000 2.950 7 V HA 0.159 4.279 4.120 -0.000 0.000 0.231 7 V C 0.841 176.921 176.094 -0.025 0.000 1.205 7 V CA 1.248 63.523 62.300 -0.042 0.000 1.239 7 V CB 0.178 31.971 31.823 -0.050 0.000 1.050 7 V HN 0.735 nan 8.190 nan 0.000 0.498 8 S N -1.029 114.662 115.700 -0.016 0.000 2.656 8 S HA 0.222 4.692 4.470 -0.000 0.000 0.273 8 S C 0.858 175.457 174.600 -0.001 0.000 1.168 8 S CA 0.424 58.619 58.200 -0.008 0.000 0.817 8 S CB 1.173 64.369 63.200 -0.006 0.000 1.146 8 S HN 0.479 nan 8.310 nan 0.000 0.475 9 T N -1.281 113.274 114.554 0.002 0.000 2.822 9 T HA -0.084 4.266 4.350 -0.000 0.000 0.270 9 T C 1.452 176.159 174.700 0.013 0.000 1.064 9 T CA 2.043 64.147 62.100 0.006 0.000 1.131 9 T CB -1.292 67.579 68.868 0.006 0.000 0.858 9 T HN 1.157 nan 8.240 nan 0.000 0.483 10 T N -1.382 113.183 114.554 0.017 0.000 3.044 10 T HA 0.561 4.911 4.350 -0.000 0.000 0.260 10 T C 0.191 174.913 174.700 0.036 0.000 1.019 10 T CA -0.636 61.483 62.100 0.032 0.000 0.921 10 T CB -0.092 68.801 68.868 0.042 0.000 1.053 10 T HN 0.367 nan 8.240 nan 0.000 0.533 11 L N 1.690 122.925 121.223 0.020 0.000 2.388 11 L HA 0.750 5.089 4.340 -0.000 0.000 0.264 11 L C -0.867 176.008 176.870 0.007 0.000 0.998 11 L CA -0.960 53.889 54.840 0.014 0.000 0.817 11 L CB 2.434 44.488 42.059 -0.009 0.000 1.338 11 L HN 0.390 nan 8.230 nan 0.000 0.414 12 E N 2.719 122.933 120.200 0.023 0.000 2.407 12 E HA 0.571 4.921 4.350 -0.000 0.000 0.279 12 E C -1.894 174.728 176.600 0.038 0.000 1.012 12 E CA -0.973 55.435 56.400 0.013 0.000 0.800 12 E CB 2.230 31.936 29.700 0.011 0.000 1.276 12 E HN 0.415 nan 8.360 nan 0.000 0.452 13 L N 1.949 123.175 121.223 0.004 0.000 2.287 13 L HA 0.584 4.924 4.340 -0.000 0.000 0.287 13 L C -0.143 176.814 176.870 0.145 0.000 1.022 13 L CA -0.808 54.056 54.840 0.040 0.000 0.814 13 L CB 1.281 43.258 42.059 -0.137 0.000 1.217 13 L HN 0.459 nan 8.230 nan 0.000 0.420 14 R N 2.388 123.024 120.500 0.227 0.000 2.562 14 R HA 0.668 5.008 4.340 -0.000 0.000 0.298 14 R C -0.353 176.067 176.300 0.201 0.000 0.961 14 R CA -0.811 55.406 56.100 0.195 0.000 0.881 14 R CB 2.118 32.484 30.300 0.110 0.000 1.159 14 R HN 0.680 nan 8.270 nan 0.000 0.450 15 A N 2.017 124.911 122.820 0.124 0.000 2.498 15 A HA 0.396 4.715 4.320 -0.000 0.000 0.239 15 A C 0.427 177.918 177.584 -0.154 0.000 1.068 15 A CA -0.189 51.710 52.037 -0.231 0.000 0.766 15 A CB 0.203 19.029 19.000 -0.289 0.000 1.003 15 A HN 0.849 nan 8.150 nan 0.000 0.497 16 A N 2.787 125.437 122.820 -0.282 0.000 2.546 16 A HA 0.394 4.714 4.320 -0.000 0.000 0.243 16 A C 0.023 177.631 177.584 0.040 0.000 1.063 16 A CA 0.305 52.313 52.037 -0.048 0.000 0.757 16 A CB -0.180 18.753 19.000 -0.111 0.000 0.991 16 A HN 0.826 nan 8.150 nan 0.000 0.503 17 D N 0.567 121.152 120.400 0.309 0.000 2.350 17 D HA 0.334 4.974 4.640 -0.000 0.000 0.238 17 D C 0.978 177.243 176.300 -0.058 0.000 0.989 17 D CA -0.510 53.469 54.000 -0.036 0.000 0.921 17 D CB 1.175 41.669 40.800 -0.512 0.000 1.297 17 D HN 0.594 nan 8.370 nan 0.000 0.490 18 E N -0.070 120.077 120.200 -0.087 0.000 2.204 18 E HA -0.124 4.226 4.350 -0.000 0.000 0.194 18 E C 1.593 178.149 176.600 -0.074 0.000 0.989 18 E CA 0.799 57.169 56.400 -0.049 0.000 0.824 18 E CB 0.074 29.750 29.700 -0.041 0.000 0.756 18 E HN 0.433 nan 8.360 nan 0.000 0.477 19 S N 0.166 115.759 115.700 -0.178 0.000 2.474 19 S HA -0.156 4.313 4.470 -0.000 0.000 0.235 19 S C 1.489 176.014 174.600 -0.126 0.000 0.997 19 S CA 0.933 59.030 58.200 -0.173 0.000 0.949 19 S CB -0.494 62.567 63.200 -0.232 0.000 0.766 19 S HN 0.406 nan 8.310 nan 0.000 0.517 20 H N 0.158 119.263 119.070 0.059 0.000 2.535 20 H HA 0.228 4.783 4.556 -0.001 0.000 0.273 20 H C 1.982 177.358 175.328 0.081 0.000 0.983 20 H CA 0.599 56.703 56.048 0.094 0.000 1.238 20 H CB -0.023 29.798 29.762 0.098 0.000 1.412 20 H HN 0.218 nan 8.280 nan 0.000 0.562 21 V N 1.685 121.696 119.914 0.162 0.000 2.250 21 V HA -0.253 3.867 4.120 -0.000 0.000 0.250 21 V C -0.503 175.685 176.094 0.156 0.000 1.060 21 V CA 2.175 64.558 62.300 0.139 0.000 1.030 21 V CB -1.172 30.703 31.823 0.086 0.000 0.643 21 V HN 0.410 nan 8.190 nan 0.000 0.445 22 P HA -0.168 nan 4.420 nan 0.000 0.213 22 P C 1.727 179.125 177.300 0.163 0.000 1.170 22 P CA 2.252 65.433 63.100 0.135 0.000 0.898 22 P CB -0.250 31.506 31.700 0.094 0.000 0.787 23 A N -0.801 122.108 122.820 0.148 0.000 1.933 23 A HA -0.178 4.142 4.320 -0.000 0.000 0.218 23 A C 2.158 179.810 177.584 0.114 0.000 1.175 23 A CA 1.567 53.681 52.037 0.129 0.000 0.628 23 A CB -1.688 17.393 19.000 0.136 0.000 0.814 23 A HN 0.175 nan 8.150 nan 0.000 0.444 24 L N -1.074 120.227 121.223 0.129 0.000 2.093 24 L HA -0.096 4.244 4.340 -0.000 0.000 0.208 24 L C 2.233 179.200 176.870 0.162 0.000 1.085 24 L CA 2.648 57.563 54.840 0.125 0.000 0.755 24 L CB -0.826 41.307 42.059 0.123 0.000 0.904 24 L HN 0.595 nan 8.230 nan 0.000 0.435 25 H N -0.968 118.171 119.070 0.114 0.000 2.321 25 H HA -0.137 4.418 4.556 -0.000 0.000 0.300 25 H C 2.146 177.536 175.328 0.103 0.000 1.087 25 H CA 2.002 58.112 56.048 0.103 0.000 1.319 25 H CB 0.124 29.932 29.762 0.078 0.000 1.379 25 H HN 0.328 nan 8.280 nan 0.000 0.501 26 Q N -0.119 119.706 119.800 0.041 0.000 2.096 26 Q HA -0.119 4.221 4.340 -0.000 0.000 0.204 26 Q C 2.544 178.564 176.000 0.033 0.000 0.982 26 Q CA 1.061 56.877 55.803 0.022 0.000 0.850 26 Q CB -0.682 28.107 28.738 0.085 0.000 0.901 26 Q HN 0.405 nan 8.270 nan 0.000 0.422 27 L N -0.086 121.198 121.223 0.102 0.000 2.046 27 L HA -0.141 4.199 4.340 -0.000 0.000 0.208 27 L C 2.293 179.301 176.870 0.230 0.000 1.077 27 L CA 1.151 56.115 54.840 0.208 0.000 0.747 27 L CB -0.570 41.629 42.059 0.233 0.000 0.896 27 L HN -0.025 nan 8.230 nan 0.000 0.432 28 V N -0.626 119.381 119.914 0.155 0.000 2.295 28 V HA -0.330 3.790 4.120 -0.000 0.000 0.246 28 V C 2.497 178.470 176.094 -0.201 0.000 1.049 28 V CA 1.902 64.173 62.300 -0.049 0.000 1.024 28 V CB -0.603 31.221 31.823 0.001 0.000 0.648 28 V HN 0.377 nan 8.190 nan 0.000 0.447 29 L N -0.068 121.026 121.223 -0.216 0.000 2.013 29 L HA -0.274 4.065 4.340 -0.000 0.000 0.212 29 L C 2.621 179.429 176.870 -0.103 0.000 1.073 29 L CA 2.343 57.072 54.840 -0.185 0.000 0.753 29 L CB -0.673 41.284 42.059 -0.169 0.000 0.890 29 L HN 0.350 nan 8.230 nan 0.000 0.432 30 K N -0.108 120.276 120.400 -0.028 0.000 2.209 30 K HA -0.148 4.171 4.320 -0.000 0.000 0.204 30 K C 1.416 178.061 176.600 0.076 0.000 1.048 30 K CA 1.379 57.695 56.287 0.048 0.000 0.940 30 K CB 0.134 32.699 32.500 0.108 0.000 0.729 30 K HN 0.402 nan 8.250 nan 0.000 0.451 31 N N 0.070 118.741 118.700 -0.048 0.000 2.181 31 N HA -0.030 4.710 4.740 -0.000 0.000 0.207 31 N C 0.871 175.920 175.510 -0.767 0.000 1.182 31 N CA 0.193 53.115 53.050 -0.213 0.000 0.893 31 N CB 0.511 38.912 38.487 -0.143 0.000 1.032 31 N HN 0.309 nan 8.380 nan 0.000 0.513 32 K N 1.341 121.398 120.400 -0.571 0.000 2.152 32 K HA -0.011 4.309 4.320 -0.000 0.000 0.206 32 K C 1.955 178.236 176.600 -0.532 0.000 1.048 32 K CA 1.407 57.309 56.287 -0.642 0.000 0.933 32 K CB -0.130 32.081 32.500 -0.481 0.000 0.721 32 K HN -0.053 nan 8.250 nan 0.000 0.447 33 A N 2.546 125.168 122.820 -0.329 0.000 1.883 33 A HA -0.157 4.163 4.320 -0.000 0.000 0.217 33 A C 2.115 179.591 177.584 -0.180 0.000 1.186 33 A CA 1.528 53.448 52.037 -0.194 0.000 0.624 33 A CB -1.182 17.787 19.000 -0.052 0.000 0.822 33 A HN 0.803 nan 8.150 nan 0.000 0.444 34 W N -0.606 120.589 121.300 -0.175 0.000 2.640 34 W HA 0.160 4.821 4.660 0.002 0.000 0.268 34 W C 1.301 177.693 176.519 -0.211 0.000 1.263 34 W CA 0.443 57.692 57.345 -0.160 0.000 1.344 34 W CB -0.903 28.493 29.460 -0.106 0.000 1.093 34 W HN 0.213 nan 8.180 nan 0.000 0.603 35 L N 1.577 122.072 121.223 -1.213 0.000 2.131 35 L HA -0.228 4.112 4.340 -0.000 0.000 0.210 35 L C 2.888 179.328 176.870 -0.716 0.000 1.092 35 L CA 1.673 55.819 54.840 -1.156 0.000 0.759 35 L CB -0.763 40.457 42.059 -1.398 0.000 0.903 35 L HN 0.016 nan 8.230 nan 0.000 0.435 36 Q N -0.086 119.340 119.800 -0.624 0.000 2.297 36 Q HA -0.279 4.061 4.340 -0.000 0.000 0.208 36 Q C 2.071 177.849 176.000 -0.369 0.000 0.981 36 Q CA 1.633 57.132 55.803 -0.507 0.000 0.876 36 Q CB -0.158 28.326 28.738 -0.423 0.000 0.921 36 Q HN 0.694 nan 8.270 nan 0.000 0.446 37 Q N -0.431 119.202 119.800 -0.277 0.000 2.378 37 Q HA -0.041 4.299 4.340 -0.000 0.000 0.205 37 Q C 1.463 177.314 176.000 -0.248 0.000 0.954 37 Q CA 1.452 57.122 55.803 -0.222 0.000 0.901 37 Q CB 0.221 28.883 28.738 -0.127 0.000 0.981 37 Q HN 0.230 nan 8.270 nan 0.000 0.483 38 S N -0.859 114.699 115.700 -0.236 0.000 2.687 38 S HA 0.362 4.831 4.470 -0.000 0.000 0.247 38 S C 0.203 174.685 174.600 -0.198 0.000 1.050 38 S CA -0.668 57.417 58.200 -0.191 0.000 1.063 38 S CB 0.364 63.513 63.200 -0.085 0.000 1.039 38 S HN 0.173 nan 8.310 nan 0.000 0.580 39 L N 1.396 122.423 121.223 -0.326 0.000 2.341 39 L HA 0.561 4.901 4.340 -0.000 0.000 0.267 39 L C 0.561 177.144 176.870 -0.478 0.000 1.009 39 L CA -0.569 54.041 54.840 -0.383 0.000 0.819 39 L CB 1.833 43.523 42.059 -0.615 0.000 1.323 39 L HN 0.072 nan 8.230 nan 0.000 0.425 40 D N 1.495 121.691 120.400 -0.341 0.000 2.323 40 D HA -0.076 4.564 4.640 -0.000 0.000 0.218 40 D C 1.789 177.872 176.300 -0.362 0.000 0.973 40 D CA 0.638 54.482 54.000 -0.261 0.000 0.890 40 D CB 0.269 41.077 40.800 0.013 0.000 1.011 40 D HN 0.674 nan 8.370 nan 0.000 0.499 41 W N 1.028 122.294 121.300 -0.057 0.000 2.468 41 W HA 0.042 4.703 4.660 0.001 0.000 0.262 41 W C -1.477 174.920 176.519 -0.202 0.000 1.241 41 W CA 0.330 57.670 57.345 -0.008 0.000 1.232 41 W CB -2.113 27.372 29.460 0.042 0.000 1.124 41 W HN 0.066 nan 8.180 nan 0.000 0.597 42 P HA -0.231 nan 4.420 nan 0.000 0.220 42 P C 1.977 178.937 177.300 -0.567 0.000 1.148 42 P CA 2.749 65.205 63.100 -1.072 0.000 0.803 42 P CB -0.375 30.509 31.700 -1.360 0.000 0.782 43 Q N -1.693 117.719 119.800 -0.647 0.000 2.297 43 Q HA -0.154 4.186 4.340 -0.000 0.000 0.204 43 Q C 0.882 176.612 176.000 -0.451 0.000 0.962 43 Q CA 1.331 56.798 55.803 -0.560 0.000 0.879 43 Q CB -0.836 27.505 28.738 -0.661 0.000 0.947 43 Q HN 0.282 nan 8.270 nan 0.000 0.462 44 Y N 0.823 121.095 120.300 -0.046 0.000 2.490 44 Y HA 0.211 4.763 4.550 0.003 0.000 0.281 44 Y C 0.604 176.534 175.900 0.050 0.000 1.174 44 Y CA -0.547 57.565 58.100 0.020 0.000 1.295 44 Y CB 0.612 39.110 38.460 0.063 0.000 1.062 44 Y HN -0.132 nan 8.280 nan 0.000 0.522 45 V N 0.619 120.605 119.914 0.120 0.000 2.348 45 V HA 0.200 4.320 4.120 -0.000 0.000 0.270 45 V C 0.499 176.660 176.094 0.111 0.000 1.037 45 V CA 0.239 62.630 62.300 0.152 0.000 0.872 45 V CB 1.054 32.984 31.823 0.180 0.000 1.002 45 V HN 0.249 nan 8.190 nan 0.000 0.464 46 T N 1.778 116.428 114.554 0.160 0.000 3.125 46 T HA 0.116 4.466 4.350 -0.000 0.000 0.252 46 T C 0.790 175.621 174.700 0.218 0.000 0.981 46 T CA 0.572 62.756 62.100 0.139 0.000 1.069 46 T CB 0.585 69.502 68.868 0.082 0.000 1.091 46 T HN 0.699 nan 8.240 nan 0.000 0.460 47 S N 0.815 116.598 115.700 0.137 0.000 2.621 47 S HA 0.459 4.929 4.470 -0.000 0.000 0.302 47 S C 0.789 175.132 174.600 -0.429 0.000 1.093 47 S CA -0.747 57.422 58.200 -0.051 0.000 1.017 47 S CB 2.280 65.457 63.200 -0.038 0.000 1.077 47 S HN 0.254 nan 8.310 nan 0.000 0.517 48 Q N 0.689 120.000 119.800 -0.816 0.000 2.135 48 Q HA -0.201 4.139 4.340 -0.000 0.000 0.204 48 Q C 1.525 177.346 176.000 -0.299 0.000 0.981 48 Q CA 2.032 57.291 55.803 -0.907 0.000 0.856 48 Q CB -0.301 28.138 28.738 -0.499 0.000 0.902 48 Q HN 0.902 nan 8.270 nan 0.000 0.425 49 E N 0.315 120.416 120.200 -0.166 0.000 2.130 49 E HA -0.240 4.110 4.350 -0.000 0.000 0.196 49 E C 1.809 178.404 176.600 -0.008 0.000 0.998 49 E CA 1.518 57.883 56.400 -0.058 0.000 0.806 49 E CB -0.066 29.615 29.700 -0.033 0.000 0.738 49 E HN 0.504 nan 8.360 nan 0.000 0.459 50 E N 0.054 120.260 120.200 0.010 0.000 2.152 50 E HA -0.098 4.252 4.350 -0.000 0.000 0.192 50 E C 1.986 178.659 176.600 0.122 0.000 0.983 50 E CA 1.176 57.624 56.400 0.080 0.000 0.818 50 E CB 0.051 29.820 29.700 0.116 0.000 0.758 50 E HN 0.153 nan 8.360 nan 0.000 0.467 51 T N 0.595 115.230 114.554 0.135 0.000 2.770 51 T HA -0.113 4.237 4.350 -0.000 0.000 0.263 51 T C 1.814 176.598 174.700 0.139 0.000 1.039 51 T CA 0.891 63.098 62.100 0.178 0.000 1.142 51 T CB -0.089 68.965 68.868 0.310 0.000 0.868 51 T HN 0.094 nan 8.240 nan 0.000 0.435 52 R N 0.856 121.405 120.500 0.082 0.000 2.103 52 R HA -0.155 4.185 4.340 -0.000 0.000 0.242 52 R C 2.303 178.640 176.300 0.062 0.000 1.142 52 R CA 1.539 57.675 56.100 0.059 0.000 0.960 52 R CB -0.078 30.237 30.300 0.024 0.000 0.858 52 R HN 0.060 nan 8.270 nan 0.000 0.439 53 K N -0.448 119.993 120.400 0.068 0.000 2.009 53 K HA -0.201 4.118 4.320 -0.000 0.000 0.210 53 K C 1.965 178.613 176.600 0.081 0.000 1.049 53 K CA 2.128 58.453 56.287 0.064 0.000 0.929 53 K CB -0.579 31.961 32.500 0.067 0.000 0.714 53 K HN 0.346 nan 8.250 nan 0.000 0.440 54 H N -0.595 118.478 119.070 0.006 0.000 2.352 54 H HA -0.065 4.491 4.556 0.001 0.000 0.299 54 H C 1.646 176.955 175.328 -0.033 0.000 1.097 54 H CA 2.072 58.104 56.048 -0.027 0.000 1.311 54 H CB -0.017 29.710 29.762 -0.059 0.000 1.377 54 H HN -0.008 nan 8.280 nan 0.000 0.504 55 V N 0.566 120.537 119.914 0.094 0.000 2.307 55 V HA -0.249 3.871 4.120 -0.000 0.000 0.245 55 V C 2.287 178.370 176.094 -0.018 0.000 1.045 55 V CA 2.102 64.416 62.300 0.024 0.000 1.024 55 V CB -0.565 31.298 31.823 0.067 0.000 0.651 55 V HN 0.524 nan 8.190 nan 0.000 0.449 56 Q N 0.156 119.955 119.800 -0.001 0.000 2.170 56 Q HA -0.139 4.201 4.340 -0.000 0.000 0.203 56 Q C 2.359 178.346 176.000 -0.022 0.000 0.976 56 Q CA 1.627 57.424 55.803 -0.010 0.000 0.858 56 Q CB -0.491 28.247 28.738 0.001 0.000 0.907 56 Q HN 0.732 nan 8.270 nan 0.000 0.433 57 G N 0.773 109.550 108.800 -0.039 0.000 2.402 57 G HA2 -0.235 3.724 3.960 -0.000 0.000 0.216 57 G HA3 -0.235 3.724 3.960 -0.000 0.000 0.216 57 G C 1.066 175.928 174.900 -0.063 0.000 1.162 57 G CA 0.688 45.758 45.100 -0.050 0.000 0.777 57 G HN 0.333 nan 8.290 nan 0.000 0.539 58 N N 0.077 118.708 118.700 -0.116 0.000 2.142 58 N HA -0.024 4.716 4.740 -0.000 0.000 0.186 58 N C 2.189 177.694 175.510 -0.009 0.000 1.023 58 N CA 0.566 53.557 53.050 -0.100 0.000 0.852 58 N CB -0.135 38.246 38.487 -0.176 0.000 0.998 58 N HN 0.252 nan 8.380 nan 0.000 0.424 59 I N 1.259 121.812 120.570 -0.027 0.000 2.264 59 I HA -0.292 3.878 4.170 -0.000 0.000 0.248 59 I C 1.979 178.125 176.117 0.048 0.000 1.111 59 I CA 1.051 62.338 61.300 -0.021 0.000 1.382 59 I CB -0.187 37.785 38.000 -0.047 0.000 1.060 59 I HN 0.187 nan 8.210 nan 0.000 0.418 60 L N -0.069 121.177 121.223 0.040 0.000 2.005 60 L HA -0.209 4.131 4.340 -0.000 0.000 0.207 60 L C 2.498 179.429 176.870 0.101 0.000 1.072 60 L CA 1.324 56.201 54.840 0.061 0.000 0.744 60 L CB -0.528 41.556 42.059 0.042 0.000 0.895 60 L HN 0.233 nan 8.230 nan 0.000 0.433 61 L N -1.081 120.204 121.223 0.104 0.000 2.131 61 L HA -0.261 4.078 4.340 -0.000 0.000 0.210 61 L C 2.564 179.521 176.870 0.145 0.000 1.092 61 L CA 1.213 56.143 54.840 0.150 0.000 0.759 61 L CB -0.709 41.423 42.059 0.121 0.000 0.903 61 L HN 0.336 nan 8.230 nan 0.000 0.435 62 H N 0.031 119.120 119.070 0.031 0.000 2.293 62 H HA -0.183 4.372 4.556 -0.002 0.000 0.300 62 H C 2.418 177.766 175.328 0.033 0.000 1.082 62 H CA 1.868 57.926 56.048 0.016 0.000 1.308 62 H CB 0.206 29.938 29.762 -0.049 0.000 1.375 62 H HN 0.292 nan 8.280 nan 0.000 0.495 63 Q N -0.109 119.823 119.800 0.221 0.000 2.167 63 Q HA -0.090 4.249 4.340 -0.000 0.000 0.202 63 Q C 2.087 178.128 176.000 0.070 0.000 0.970 63 Q CA 1.276 57.166 55.803 0.146 0.000 0.855 63 Q CB 0.120 28.917 28.738 0.099 0.000 0.911 63 Q HN 0.464 nan 8.270 nan 0.000 0.438 64 R N -0.507 120.024 120.500 0.052 0.000 2.299 64 R HA 0.067 4.407 4.340 -0.000 0.000 0.197 64 R C 0.909 177.093 176.300 -0.192 0.000 0.971 64 R CA 0.536 56.624 56.100 -0.021 0.000 1.030 64 R CB 0.234 30.590 30.300 0.094 0.000 0.932 64 R HN 0.336 nan 8.270 nan 0.000 0.477 65 G N 0.473 109.202 108.800 -0.117 0.000 2.176 65 G HA2 -0.294 3.666 3.960 -0.000 0.000 0.252 65 G HA3 -0.294 3.666 3.960 -0.000 0.000 0.252 65 G C 0.119 174.871 174.900 -0.246 0.000 1.024 65 G CA 0.088 45.085 45.100 -0.172 0.000 0.755 65 G HN 0.369 nan 8.290 nan 0.000 0.507 66 Y N -0.153 120.155 120.300 0.013 0.000 2.462 66 Y HA 0.600 5.150 4.550 -0.001 0.000 0.261 66 Y C 1.435 177.349 175.900 0.023 0.000 1.146 66 Y CA 0.617 58.726 58.100 0.014 0.000 1.283 66 Y CB 0.659 39.129 38.460 0.016 0.000 1.090 66 Y HN 0.951 nan 8.280 nan 0.000 0.526 67 A N -0.816 122.093 122.820 0.149 0.000 2.483 67 A HA 0.708 5.027 4.320 -0.000 0.000 0.294 67 A C -1.501 176.110 177.584 0.045 0.000 1.077 67 A CA -0.958 51.162 52.037 0.138 0.000 0.633 67 A CB 1.236 20.312 19.000 0.127 0.000 1.318 67 A HN -0.184 nan 8.150 nan 0.000 0.455 68 K N -0.169 120.274 120.400 0.071 0.000 2.527 68 K HA 0.601 4.921 4.320 -0.000 0.000 0.260 68 K C -1.514 175.111 176.600 0.041 0.000 0.937 68 K CA -0.262 55.985 56.287 -0.066 0.000 0.826 68 K CB 2.058 34.490 32.500 -0.113 0.000 1.359 68 K HN 0.883 nan 8.250 nan 0.000 0.434 69 M N 2.935 122.594 119.600 0.099 0.000 2.151 69 M HA 0.397 4.877 4.480 -0.000 0.000 0.290 69 M C -1.862 174.268 176.300 -0.283 0.000 0.965 69 M CA -0.645 54.618 55.300 -0.062 0.000 0.930 69 M CB 1.058 33.624 32.600 -0.057 0.000 1.560 69 M HN 0.557 nan 8.290 nan 0.000 0.438 70 Y N 4.025 124.312 120.300 -0.021 0.000 2.409 70 Y HA 0.597 5.148 4.550 0.002 0.000 0.339 70 Y C -0.652 175.165 175.900 -0.138 0.000 1.033 70 Y CA -0.636 57.435 58.100 -0.049 0.000 1.094 70 Y CB 1.820 40.253 38.460 -0.046 0.000 1.210 70 Y HN 0.552 nan 8.280 nan 0.000 0.456 71 L N 4.378 125.583 121.223 -0.030 0.000 2.295 71 L HA 0.485 4.824 4.340 -0.000 0.000 0.285 71 L C -0.588 176.195 176.870 -0.144 0.000 1.035 71 L CA -0.589 54.128 54.840 -0.205 0.000 0.806 71 L CB 1.125 42.968 42.059 -0.360 0.000 1.214 71 L HN 0.506 nan 8.230 nan 0.000 0.426 72 I N 2.863 123.248 120.570 -0.308 0.000 2.371 72 I HA 0.208 4.378 4.170 -0.000 0.000 0.290 72 I C -0.635 175.228 176.117 -0.424 0.000 1.028 72 I CA 0.088 61.234 61.300 -0.256 0.000 1.345 72 I CB 0.540 38.372 38.000 -0.280 0.000 1.407 72 I HN 0.328 nan 8.210 nan 0.000 0.501 73 F N 5.463 125.293 119.950 -0.199 0.000 2.458 73 F HA 0.381 4.908 4.527 -0.002 0.000 0.336 73 F C 0.020 175.730 175.800 -0.150 0.000 1.114 73 F CA -0.519 57.369 58.000 -0.186 0.000 0.987 73 F CB 1.604 40.533 39.000 -0.117 0.000 1.130 73 F HN 0.373 nan 8.300 nan 0.000 0.458 74 C N 5.601 124.888 119.300 -0.021 0.000 2.291 74 C HA 0.353 4.813 4.460 -0.000 0.000 0.322 74 C C -0.148 174.921 174.990 0.132 0.000 1.205 74 C CA -0.490 58.554 59.018 0.043 0.000 1.495 74 C CB -1.076 26.692 27.740 0.047 0.000 2.127 74 C HN 0.938 nan 8.230 nan 0.000 0.452 75 Q N 4.750 124.621 119.800 0.118 0.000 2.452 75 Q HA -0.202 4.138 4.340 -0.000 0.000 0.318 75 Q C 0.452 176.531 176.000 0.131 0.000 1.386 75 Q CA 0.841 56.709 55.803 0.108 0.000 0.872 75 Q CB -1.252 27.550 28.738 0.108 0.000 1.151 75 Q HN 0.985 nan 8.270 nan 0.000 0.417 76 N N -0.870 117.924 118.700 0.157 0.000 2.741 76 N HA -0.189 4.551 4.740 -0.000 0.000 0.251 76 N C -0.253 175.476 175.510 0.365 0.000 1.112 76 N CA 1.826 54.989 53.050 0.188 0.000 0.750 76 N CB -0.522 38.006 38.487 0.069 0.000 1.119 76 N HN 0.787 nan 8.380 nan 0.000 0.561 77 E N 0.169 120.569 120.200 0.334 0.000 2.176 77 E HA 0.335 4.685 4.350 -0.000 0.000 0.267 77 E C -0.065 176.401 176.600 -0.223 0.000 0.893 77 E CA -0.558 55.946 56.400 0.175 0.000 0.761 77 E CB 1.085 30.895 29.700 0.183 0.000 1.133 77 E HN 0.135 nan 8.360 nan 0.000 0.409 78 M N 4.148 123.453 119.600 -0.492 0.000 2.303 78 M HA 0.092 4.572 4.480 -0.000 0.000 0.350 78 M C 0.016 175.779 176.300 -0.895 0.000 1.518 78 M CA 0.492 55.137 55.300 -1.092 0.000 1.070 78 M CB 0.579 32.691 32.600 -0.813 0.000 1.910 78 M HN 0.752 nan 8.290 nan 0.000 0.458 79 A N 3.886 126.089 122.820 -1.028 0.000 2.259 79 A HA 0.615 4.934 4.320 -0.000 0.000 0.213 79 A C 0.614 177.797 177.584 -0.668 0.000 1.209 79 A CA 0.590 51.927 52.037 -1.167 0.000 0.910 79 A CB 0.351 18.445 19.000 -1.510 0.000 0.946 79 A HN 0.921 nan 8.150 nan 0.000 0.497 80 G N -1.886 106.500 108.800 -0.690 0.000 2.317 80 G HA2 0.452 4.412 3.960 -0.000 0.000 0.293 80 G HA3 0.452 4.412 3.960 -0.000 0.000 0.293 80 G C -1.853 172.580 174.900 -0.779 0.000 1.287 80 G CA 0.087 44.707 45.100 -0.801 0.000 0.850 80 G HN 0.567 nan 8.290 nan 0.000 0.515 81 V N 0.186 119.575 119.914 -0.876 0.000 2.656 81 V HA 0.785 4.905 4.120 -0.000 0.000 0.307 81 V C -0.977 174.969 176.094 -0.246 0.000 1.051 81 V CA -0.740 61.238 62.300 -0.537 0.000 0.893 81 V CB 1.649 33.131 31.823 -0.569 0.000 0.999 81 V HN 1.006 nan 8.190 nan 0.000 0.426 82 L N 4.657 125.826 121.223 -0.091 0.000 2.406 82 L HA 0.936 5.276 4.340 -0.000 0.000 0.272 82 L C -0.228 176.660 176.870 0.030 0.000 0.980 82 L CA 0.272 55.127 54.840 0.025 0.000 0.831 82 L CB 1.839 43.895 42.059 -0.006 0.000 1.253 82 L HN 0.908 nan 8.230 nan 0.000 0.406 83 S N 3.027 118.741 115.700 0.022 0.000 2.671 83 S HA 0.725 5.195 4.470 -0.000 0.000 0.277 83 S C -1.250 173.315 174.600 -0.059 0.000 1.165 83 S CA -0.655 57.519 58.200 -0.043 0.000 0.822 83 S CB 1.128 64.341 63.200 0.022 0.000 1.150 83 S HN 0.275 nan 8.310 nan 0.000 0.479 84 F N 2.125 122.142 119.950 0.111 0.000 2.361 84 F HA 0.518 5.043 4.527 -0.002 0.000 0.364 84 F C 1.372 177.223 175.800 0.085 0.000 1.117 84 F CA -1.440 56.611 58.000 0.086 0.000 1.071 84 F CB 0.442 39.441 39.000 -0.001 0.000 1.188 84 F HN 0.739 nan 8.300 nan 0.000 0.464 85 N N 1.833 120.708 118.700 0.293 0.000 2.188 85 N HA 0.094 4.833 4.740 -0.000 0.000 0.184 85 N C 0.092 175.712 175.510 0.183 0.000 1.018 85 N CA 0.829 53.995 53.050 0.192 0.000 0.858 85 N CB 0.222 38.816 38.487 0.178 0.000 0.989 85 N HN 0.535 nan 8.380 nan 0.000 0.426 86 A N 0.317 123.289 122.820 0.253 0.000 2.547 86 A HA 0.629 4.948 4.320 -0.000 0.000 0.297 86 A C -1.427 176.289 177.584 0.220 0.000 1.056 86 A CA -0.548 51.624 52.037 0.224 0.000 0.688 86 A CB 1.306 20.426 19.000 0.201 0.000 1.282 86 A HN 0.007 nan 8.150 nan 0.000 0.400 87 I N 1.219 121.885 120.570 0.160 0.000 2.436 87 I HA 0.333 4.503 4.170 -0.000 0.000 0.289 87 I C -0.364 175.822 176.117 0.116 0.000 1.010 87 I CA -0.262 61.064 61.300 0.043 0.000 1.098 87 I CB 2.207 40.190 38.000 -0.029 0.000 1.266 87 I HN 0.728 nan 8.210 nan 0.000 0.434 88 E N 7.500 127.725 120.200 0.043 0.000 2.167 88 E HA 0.209 4.559 4.350 -0.000 0.000 0.247 88 E C -1.888 174.721 176.600 0.014 0.000 0.961 88 E CA -1.579 54.864 56.400 0.072 0.000 0.797 88 E CB 1.082 30.818 29.700 0.060 0.000 1.182 88 E HN 0.369 nan 8.360 nan 0.000 0.437 89 P HA -0.237 nan 4.420 nan 0.000 0.216 89 P C 0.968 178.258 177.300 -0.018 0.000 1.154 89 P CA 1.289 64.380 63.100 -0.015 0.000 0.865 89 P CB 0.204 31.892 31.700 -0.019 0.000 0.789 90 I N -1.046 119.531 120.570 0.011 0.000 2.286 90 I HA -0.200 3.970 4.170 -0.000 0.000 0.248 90 I C 1.554 177.659 176.117 -0.020 0.000 1.115 90 I CA 1.354 62.654 61.300 0.000 0.000 1.392 90 I CB -0.636 37.374 38.000 0.016 0.000 1.065 90 I HN -0.012 nan 8.210 nan 0.000 0.418 91 N N 1.171 119.854 118.700 -0.028 0.000 2.336 91 N HA 0.003 4.743 4.740 -0.000 0.000 0.189 91 N C 0.088 175.538 175.510 -0.100 0.000 1.113 91 N CA 0.191 53.210 53.050 -0.053 0.000 0.858 91 N CB 0.171 38.632 38.487 -0.044 0.000 0.970 91 N HN 0.248 nan 8.380 nan 0.000 0.471 92 K N -0.081 120.251 120.400 -0.114 0.000 3.077 92 K HA -0.183 4.137 4.320 -0.000 0.000 0.264 92 K C -0.645 175.782 176.600 -0.288 0.000 1.008 92 K CA 0.434 56.617 56.287 -0.173 0.000 0.740 92 K CB -1.348 31.067 32.500 -0.141 0.000 1.273 92 K HN 0.302 nan 8.250 nan 0.000 0.477 93 A N 0.298 122.949 122.820 -0.282 0.000 2.374 93 A HA 0.880 5.200 4.320 -0.000 0.000 0.317 93 A C -0.624 176.702 177.584 -0.430 0.000 1.094 93 A CA 0.035 51.843 52.037 -0.383 0.000 0.765 93 A CB 1.844 20.672 19.000 -0.286 0.000 1.268 93 A HN 0.410 nan 8.150 nan 0.000 0.438 94 A N 0.805 123.282 122.820 -0.572 0.000 2.486 94 A HA 0.708 5.028 4.320 -0.000 0.000 0.300 94 A C -1.772 175.601 177.584 -0.352 0.000 1.048 94 A CA -0.413 51.333 52.037 -0.484 0.000 0.696 94 A CB 0.859 19.309 19.000 -0.916 0.000 1.278 94 A HN 0.760 nan 8.150 nan 0.000 0.405 95 Y N 1.376 121.718 120.300 0.070 0.000 2.335 95 Y HA 0.530 5.080 4.550 -0.001 0.000 0.339 95 Y C 0.267 176.330 175.900 0.271 0.000 0.987 95 Y CA -0.137 58.060 58.100 0.163 0.000 1.140 95 Y CB 1.333 39.860 38.460 0.113 0.000 1.173 95 Y HN 0.516 nan 8.280 nan 0.000 0.486 96 I N 2.862 123.671 120.570 0.397 0.000 2.440 96 I HA 0.560 4.729 4.170 -0.000 0.000 0.294 96 I C 0.672 176.846 176.117 0.095 0.000 0.995 96 I CA -0.045 61.453 61.300 0.330 0.000 1.306 96 I CB 1.203 39.406 38.000 0.337 0.000 1.407 96 I HN 0.754 nan 8.210 nan 0.000 0.501 97 G N 4.811 113.636 108.800 0.041 0.000 2.571 97 G HA2 0.741 4.701 3.960 -0.000 0.000 0.304 97 G HA3 0.741 4.701 3.960 -0.000 0.000 0.304 97 G C -1.785 173.081 174.900 -0.058 0.000 1.314 97 G CA -0.334 44.721 45.100 -0.075 0.000 0.975 97 G HN 0.532 nan 8.290 nan 0.000 0.485 98 Y N -1.405 119.012 120.300 0.195 0.000 2.641 98 Y HA 0.805 5.355 4.550 0.000 0.000 0.333 98 Y C -1.347 174.737 175.900 0.308 0.000 1.174 98 Y CA -2.951 55.237 58.100 0.147 0.000 1.057 98 Y CB 0.885 39.371 38.460 0.044 0.000 1.322 98 Y HN 0.909 nan 8.280 nan 0.000 0.457 99 W N 1.451 122.965 121.300 0.356 0.000 3.248 99 W HA 0.774 5.432 4.660 -0.003 0.000 0.311 99 W C -2.810 173.844 176.519 0.225 0.000 1.258 99 W CA -1.328 56.199 57.345 0.303 0.000 1.191 99 W CB 1.228 30.812 29.460 0.207 0.000 1.389 99 W HN 0.840 nan 8.180 nan 0.000 0.561 100 L N 2.408 123.950 121.223 0.531 0.000 2.365 100 L HA 0.201 4.541 4.340 -0.000 0.000 0.273 100 L C -0.006 177.214 176.870 0.584 0.000 1.000 100 L CA -0.725 54.289 54.840 0.292 0.000 0.819 100 L CB 2.021 44.195 42.059 0.193 0.000 1.284 100 L HN 0.556 nan 8.230 nan 0.000 0.418 101 D N 2.068 122.728 120.400 0.433 0.000 2.525 101 D HA -0.120 4.520 4.640 -0.000 0.000 0.235 101 D C 1.391 177.971 176.300 0.467 0.000 1.137 101 D CA 0.165 54.515 54.000 0.583 0.000 0.868 101 D CB 0.989 42.063 40.800 0.456 0.000 1.180 101 D HN 0.615 nan 8.370 nan 0.000 0.465 102 E N 2.257 122.705 120.200 0.413 0.000 2.187 102 E HA -0.313 4.037 4.350 -0.000 0.000 0.199 102 E C 1.350 177.950 176.600 -0.000 0.000 1.004 102 E CA 1.666 58.075 56.400 0.016 0.000 0.813 102 E CB -0.466 29.103 29.700 -0.218 0.000 0.736 102 E HN 0.421 nan 8.360 nan 0.000 0.468 103 S N -0.956 114.779 115.700 0.059 0.000 2.603 103 S HA 0.028 4.497 4.470 -0.000 0.000 0.220 103 S C 1.113 175.538 174.600 -0.291 0.000 0.967 103 S CA -0.167 57.965 58.200 -0.114 0.000 0.920 103 S CB -0.453 62.663 63.200 -0.141 0.000 0.773 103 S HN 0.262 nan 8.310 nan 0.000 0.529 104 F N 1.573 121.521 119.950 -0.004 0.000 2.678 104 F HA 0.432 4.960 4.527 0.001 0.000 0.305 104 F C 1.259 177.039 175.800 -0.033 0.000 1.090 104 F CA -0.684 57.304 58.000 -0.021 0.000 1.272 104 F CB 0.146 39.130 39.000 -0.028 0.000 1.060 104 F HN 0.176 nan 8.300 nan 0.000 0.576 105 Q N -0.292 119.545 119.800 0.061 0.000 2.396 105 Q HA 0.409 4.749 4.340 -0.000 0.000 0.221 105 Q C 1.316 177.296 176.000 -0.034 0.000 1.025 105 Q CA 0.507 56.314 55.803 0.006 0.000 0.946 105 Q CB 0.626 29.337 28.738 -0.045 0.000 1.224 105 Q HN 0.392 nan 8.270 nan 0.000 0.539 106 G N 0.512 109.288 108.800 -0.040 0.000 2.153 106 G HA2 -0.312 3.648 3.960 -0.000 0.000 0.252 106 G HA3 -0.312 3.648 3.960 -0.000 0.000 0.252 106 G C 0.287 175.164 174.900 -0.038 0.000 0.994 106 G CA 0.532 45.603 45.100 -0.048 0.000 0.698 106 G HN 0.627 nan 8.290 nan 0.000 0.521 107 Q N -1.077 118.708 119.800 -0.025 0.000 2.139 107 Q HA 0.442 4.782 4.340 -0.000 0.000 0.219 107 Q C 1.708 177.696 176.000 -0.020 0.000 0.805 107 Q CA 0.268 56.060 55.803 -0.017 0.000 1.024 107 Q CB 0.939 29.679 28.738 0.003 0.000 1.163 107 Q HN 1.385 nan 8.270 nan 0.000 0.485 108 G N 1.297 110.075 108.800 -0.036 0.000 2.187 108 G HA2 -0.321 3.639 3.960 -0.000 0.000 0.261 108 G HA3 -0.321 3.639 3.960 -0.000 0.000 0.261 108 G C 0.750 175.617 174.900 -0.054 0.000 1.000 108 G CA 0.671 45.741 45.100 -0.051 0.000 0.718 108 G HN 0.451 nan 8.290 nan 0.000 0.519 109 I N -0.957 119.589 120.570 -0.039 0.000 2.179 109 I HA -0.206 3.963 4.170 -0.000 0.000 0.242 109 I C 2.745 178.806 176.117 -0.095 0.000 1.088 109 I CA 2.125 63.399 61.300 -0.043 0.000 1.357 109 I CB -0.264 37.735 38.000 -0.002 0.000 1.051 109 I HN 0.413 nan 8.210 nan 0.000 0.409 110 M N 0.448 119.969 119.600 -0.131 0.000 2.132 110 M HA -0.141 4.339 4.480 -0.000 0.000 0.263 110 M C 2.407 178.565 176.300 -0.236 0.000 1.065 110 M CA 1.751 56.917 55.300 -0.224 0.000 1.122 110 M CB -0.394 32.008 32.600 -0.330 0.000 1.365 110 M HN 0.002 nan 8.290 nan 0.000 0.411 111 S N 0.430 116.014 115.700 -0.194 0.000 2.359 111 S HA -0.240 4.229 4.470 -0.000 0.000 0.223 111 S C 1.808 176.340 174.600 -0.112 0.000 1.039 111 S CA 1.863 59.967 58.200 -0.160 0.000 1.042 111 S CB -0.473 62.654 63.200 -0.122 0.000 0.915 111 S HN 0.648 nan 8.310 nan 0.000 0.439 112 Q N 0.570 120.316 119.800 -0.090 0.000 2.119 112 Q HA -0.002 4.338 4.340 -0.000 0.000 0.201 112 Q C 2.402 178.359 176.000 -0.071 0.000 0.972 112 Q CA 1.377 57.142 55.803 -0.065 0.000 0.847 112 Q CB -0.267 28.442 28.738 -0.050 0.000 0.903 112 Q HN 0.381 nan 8.270 nan 0.000 0.433 113 S N 1.185 116.829 115.700 -0.093 0.000 2.383 113 S HA -0.109 4.361 4.470 -0.000 0.000 0.227 113 S C 1.834 176.378 174.600 -0.094 0.000 1.026 113 S CA 0.843 58.983 58.200 -0.100 0.000 0.981 113 S CB -0.166 62.963 63.200 -0.118 0.000 0.818 113 S HN 0.255 nan 8.310 nan 0.000 0.472 114 L N 1.888 123.055 121.223 -0.094 0.000 2.056 114 L HA -0.008 4.332 4.340 -0.000 0.000 0.207 114 L C 2.372 179.232 176.870 -0.017 0.000 1.078 114 L CA 1.749 56.563 54.840 -0.043 0.000 0.749 114 L CB -0.724 41.305 42.059 -0.051 0.000 0.901 114 L HN 0.233 nan 8.230 nan 0.000 0.433 115 Q N -0.364 119.420 119.800 -0.027 0.000 2.084 115 Q HA -0.203 4.137 4.340 -0.000 0.000 0.202 115 Q C 2.063 178.052 176.000 -0.018 0.000 0.978 115 Q CA 1.839 57.634 55.803 -0.014 0.000 0.844 115 Q CB -0.133 28.601 28.738 -0.007 0.000 0.898 115 Q HN 0.662 nan 8.270 nan 0.000 0.426 116 A N 0.974 123.776 122.820 -0.030 0.000 1.898 116 A HA -0.171 4.149 4.320 -0.000 0.000 0.216 116 A C 2.046 179.625 177.584 -0.009 0.000 1.181 116 A CA 1.302 53.323 52.037 -0.027 0.000 0.620 116 A CB -0.733 18.234 19.000 -0.056 0.000 0.819 116 A HN 0.448 nan 8.150 nan 0.000 0.442 117 L N -0.706 120.497 121.223 -0.034 0.000 2.046 117 L HA -0.147 4.193 4.340 -0.000 0.000 0.208 117 L C 2.524 179.541 176.870 0.245 0.000 1.077 117 L CA 2.142 56.997 54.840 0.025 0.000 0.747 117 L CB -0.373 41.623 42.059 -0.106 0.000 0.896 117 L HN 0.435 nan 8.230 nan 0.000 0.432 118 M N -1.579 118.066 119.600 0.075 0.000 2.077 118 M HA -0.198 4.282 4.480 -0.000 0.000 0.261 118 M C 2.172 178.471 176.300 -0.001 0.000 1.070 118 M CA 2.224 57.429 55.300 -0.158 0.000 1.125 118 M CB -0.592 31.632 32.600 -0.627 0.000 1.339 118 M HN 0.260 nan 8.290 nan 0.000 0.409 119 T N -1.087 113.471 114.554 0.008 0.000 2.665 119 T HA -0.266 4.084 4.350 -0.000 0.000 0.268 119 T C 1.591 176.363 174.700 0.120 0.000 1.035 119 T CA 2.069 64.199 62.100 0.050 0.000 1.151 119 T CB -0.531 68.357 68.868 0.032 0.000 0.862 119 T HN 0.497 nan 8.240 nan 0.000 0.438 120 H N -0.569 118.522 119.070 0.034 0.000 2.352 120 H HA -0.092 4.463 4.556 -0.001 0.000 0.299 120 H C 1.901 177.175 175.328 -0.090 0.000 1.097 120 H CA 1.734 57.758 56.048 -0.041 0.000 1.311 120 H CB -0.262 29.450 29.762 -0.084 0.000 1.377 120 H HN 0.464 nan 8.280 nan 0.000 0.504 121 Y N -0.431 120.042 120.300 0.288 0.000 2.286 121 Y HA 0.049 4.598 4.550 -0.000 0.000 0.293 121 Y C 2.724 178.753 175.900 0.215 0.000 1.124 121 Y CA 0.917 59.181 58.100 0.273 0.000 1.178 121 Y CB -0.462 38.288 38.460 0.485 0.000 1.010 121 Y HN 0.387 nan 8.280 nan 0.000 0.536 122 A N 0.332 123.397 122.820 0.408 0.000 1.933 122 A HA -0.195 4.125 4.320 -0.000 0.000 0.218 122 A C 2.236 179.874 177.584 0.091 0.000 1.175 122 A CA 1.582 53.788 52.037 0.282 0.000 0.628 122 A CB -0.495 18.672 19.000 0.278 0.000 0.814 122 A HN 0.384 nan 8.150 nan 0.000 0.444 123 R N -0.824 119.689 120.500 0.022 0.000 2.073 123 R HA -0.084 4.255 4.340 -0.000 0.000 0.234 123 R C 2.426 178.669 176.300 -0.095 0.000 1.134 123 R CA 1.620 57.691 56.100 -0.048 0.000 0.952 123 R CB -0.292 29.958 30.300 -0.082 0.000 0.850 123 R HN 0.459 nan 8.270 nan 0.000 0.433 124 R N -0.748 119.645 120.500 -0.179 0.000 2.152 124 R HA -0.075 4.265 4.340 -0.000 0.000 0.232 124 R C 1.399 177.653 176.300 -0.077 0.000 1.117 124 R CA 1.101 57.092 56.100 -0.183 0.000 0.981 124 R CB -0.079 30.043 30.300 -0.296 0.000 0.870 124 R HN 0.542 nan 8.270 nan 0.000 0.451 125 G N 1.130 109.915 108.800 -0.025 0.000 2.176 125 G HA2 -0.276 3.684 3.960 -0.000 0.000 0.253 125 G HA3 -0.276 3.684 3.960 -0.000 0.000 0.253 125 G C 0.325 175.222 174.900 -0.004 0.000 0.979 125 G CA 0.577 45.673 45.100 -0.007 0.000 0.641 125 G HN 0.552 nan 8.290 nan 0.000 0.530 126 D N -0.179 120.236 120.400 0.025 0.000 2.340 126 D HA 0.295 4.935 4.640 -0.000 0.000 0.220 126 D C 0.880 177.158 176.300 -0.036 0.000 1.039 126 D CA 0.163 54.171 54.000 0.013 0.000 0.866 126 D CB 0.302 41.129 40.800 0.045 0.000 0.913 126 D HN 0.490 nan 8.370 nan 0.000 0.523 127 I N 0.547 121.093 120.570 -0.040 0.000 2.548 127 I HA 0.311 4.481 4.170 -0.000 0.000 0.287 127 I C 0.719 176.631 176.117 -0.342 0.000 1.103 127 I CA -0.762 60.360 61.300 -0.296 0.000 1.049 127 I CB 2.407 40.128 38.000 -0.465 0.000 1.232 127 I HN -0.154 nan 8.210 nan 0.000 0.429 128 R N 4.345 124.585 120.500 -0.434 0.000 2.513 128 R HA 0.362 4.702 4.340 -0.000 0.000 0.245 128 R C 0.492 176.603 176.300 -0.315 0.000 0.908 128 R CA -0.380 55.581 56.100 -0.232 0.000 1.023 128 R CB 0.839 31.079 30.300 -0.099 0.000 1.338 128 R HN 0.462 nan 8.270 nan 0.000 0.575 129 R N 1.169 121.321 120.500 -0.580 0.000 2.360 129 R HA 0.356 4.696 4.340 -0.000 0.000 0.318 129 R C -1.666 174.235 176.300 -0.665 0.000 0.950 129 R CA -0.499 55.348 56.100 -0.421 0.000 0.837 129 R CB 0.799 30.940 30.300 -0.265 0.000 1.165 129 R HN -0.087 nan 8.270 nan 0.000 0.458 130 F N 3.511 123.398 119.950 -0.105 0.000 2.443 130 F HA 0.515 5.042 4.527 -0.000 0.000 0.335 130 F C -0.148 175.758 175.800 0.177 0.000 1.104 130 F CA -0.893 57.121 58.000 0.022 0.000 1.013 130 F CB 2.015 41.106 39.000 0.153 0.000 1.136 130 F HN 0.026 nan 8.300 nan 0.000 0.470 131 V N 4.120 124.237 119.914 0.337 0.000 2.789 131 V HA 0.524 4.644 4.120 -0.000 0.000 0.311 131 V C -0.429 175.900 176.094 0.392 0.000 1.073 131 V CA -0.853 61.647 62.300 0.333 0.000 0.921 131 V CB 2.385 34.167 31.823 -0.069 0.000 1.009 131 V HN 0.580 nan 8.190 nan 0.000 0.426 132 I N 3.612 124.405 120.570 0.371 0.000 2.447 132 I HA 0.494 4.664 4.170 -0.000 0.000 0.287 132 I C -0.501 175.769 176.117 0.255 0.000 1.023 132 I CA -0.559 60.862 61.300 0.202 0.000 1.083 132 I CB 1.916 39.888 38.000 -0.046 0.000 1.245 132 I HN 0.519 nan 8.210 nan 0.000 0.434 133 K N 5.389 125.911 120.400 0.205 0.000 2.292 133 K HA 0.758 5.078 4.320 -0.000 0.000 0.257 133 K C -1.277 175.392 176.600 0.114 0.000 0.940 133 K CA -0.559 55.830 56.287 0.169 0.000 0.811 133 K CB 2.424 35.018 32.500 0.156 0.000 1.120 133 K HN 0.576 nan 8.250 nan 0.000 0.428 134 C N 2.051 121.421 119.300 0.117 0.000 3.284 134 C HA 0.331 4.791 4.460 -0.000 0.000 0.338 134 C C -0.951 174.092 174.990 0.088 0.000 1.237 134 C CA -0.927 58.142 59.018 0.085 0.000 1.276 134 C CB 1.455 29.247 27.740 0.087 0.000 1.601 134 C HN 0.978 nan 8.230 nan 0.000 0.494 135 R N 2.166 122.696 120.500 0.049 0.000 2.538 135 R HA 0.045 4.385 4.340 -0.000 0.000 0.273 135 R C 1.174 177.522 176.300 0.080 0.000 0.967 135 R CA 0.395 56.524 56.100 0.048 0.000 1.101 135 R CB 0.446 30.723 30.300 -0.037 0.000 0.908 135 R HN 0.646 nan 8.270 nan 0.000 0.411 136 V N 2.302 122.270 119.914 0.090 0.000 2.453 136 V HA -0.276 3.844 4.120 -0.000 0.000 0.252 136 V C 1.642 177.792 176.094 0.094 0.000 1.068 136 V CA 2.333 64.690 62.300 0.095 0.000 1.070 136 V CB -0.617 31.253 31.823 0.079 0.000 0.664 136 V HN 0.882 nan 8.190 nan 0.000 0.461 137 D N -0.988 119.455 120.400 0.072 0.000 2.340 137 D HA -0.071 4.569 4.640 -0.000 0.000 0.220 137 D C 0.919 177.247 176.300 0.047 0.000 1.039 137 D CA -0.034 54.000 54.000 0.057 0.000 0.866 137 D CB -0.767 40.062 40.800 0.049 0.000 0.913 137 D HN 0.378 nan 8.370 nan 0.000 0.523 138 N N 1.563 120.296 118.700 0.055 0.000 2.549 138 N HA -0.009 4.731 4.740 -0.000 0.000 0.267 138 N C 0.547 176.099 175.510 0.070 0.000 1.182 138 N CA 0.129 53.215 53.050 0.059 0.000 1.019 138 N CB 0.542 39.072 38.487 0.071 0.000 1.380 138 N HN 0.253 nan 8.380 nan 0.000 0.505 139 Q N 1.516 121.347 119.800 0.051 0.000 2.167 139 Q HA -0.056 4.284 4.340 -0.000 0.000 0.202 139 Q C 1.795 177.809 176.000 0.023 0.000 0.970 139 Q CA 1.531 57.358 55.803 0.040 0.000 0.855 139 Q CB 0.089 28.843 28.738 0.027 0.000 0.911 139 Q HN 0.685 nan 8.270 nan 0.000 0.438 140 A N 0.538 123.374 122.820 0.027 0.000 1.902 140 A HA -0.207 4.113 4.320 -0.000 0.000 0.217 140 A C 2.184 179.783 177.584 0.025 0.000 1.181 140 A CA 1.776 53.823 52.037 0.016 0.000 0.623 140 A CB -0.742 18.273 19.000 0.027 0.000 0.818 140 A HN 0.314 nan 8.150 nan 0.000 0.443 141 S N -0.058 115.694 115.700 0.086 0.000 2.387 141 S HA -0.155 4.315 4.470 -0.000 0.000 0.226 141 S C 1.887 176.493 174.600 0.009 0.000 1.026 141 S CA 1.437 59.721 58.200 0.141 0.000 0.972 141 S CB -0.572 62.769 63.200 0.236 0.000 0.814 141 S HN 0.614 nan 8.310 nan 0.000 0.477 142 N N 2.151 120.844 118.700 -0.012 0.000 2.120 142 N HA 0.010 4.749 4.740 -0.000 0.000 0.188 142 N C 1.900 177.289 175.510 -0.202 0.000 1.024 142 N CA 1.387 54.354 53.050 -0.139 0.000 0.852 142 N CB -0.957 37.546 38.487 0.027 0.000 1.003 142 N HN 0.524 nan 8.380 nan 0.000 0.424 143 A N 0.727 123.485 122.820 -0.103 0.000 1.902 143 A HA -0.092 4.228 4.320 -0.000 0.000 0.217 143 A C 2.468 179.964 177.584 -0.147 0.000 1.181 143 A CA 1.370 53.344 52.037 -0.105 0.000 0.623 143 A CB -0.810 18.150 19.000 -0.067 0.000 0.818 143 A HN 0.110 nan 8.150 nan 0.000 0.443 144 V N -0.195 119.623 119.914 -0.160 0.000 2.407 144 V HA -0.262 3.858 4.120 -0.000 0.000 0.248 144 V C 3.009 178.962 176.094 -0.235 0.000 1.055 144 V CA 1.990 64.165 62.300 -0.208 0.000 1.049 144 V CB -1.240 30.404 31.823 -0.299 0.000 0.662 144 V HN 0.628 nan 8.190 nan 0.000 0.455 145 A N -0.107 122.519 122.820 -0.323 0.000 1.872 145 A HA -0.165 4.155 4.320 -0.000 0.000 0.214 145 A C 2.397 179.870 177.584 -0.185 0.000 1.187 145 A CA 1.511 53.266 52.037 -0.471 0.000 0.614 145 A CB -0.442 18.041 19.000 -0.862 0.000 0.826 145 A HN 0.479 nan 8.150 nan 0.000 0.442 146 R N -0.876 119.478 120.500 -0.243 0.000 2.092 146 R HA -0.105 4.235 4.340 -0.000 0.000 0.231 146 R C 2.455 178.673 176.300 -0.138 0.000 1.119 146 R CA 1.482 57.518 56.100 -0.107 0.000 0.970 146 R CB -0.295 29.954 30.300 -0.085 0.000 0.864 146 R HN 0.597 nan 8.270 nan 0.000 0.440 147 R N 0.891 121.289 120.500 -0.171 0.000 2.189 147 R HA -0.042 4.297 4.340 -0.000 0.000 0.223 147 R C 1.031 177.105 176.300 -0.378 0.000 1.092 147 R CA 1.219 57.176 56.100 -0.238 0.000 0.989 147 R CB 0.010 30.213 30.300 -0.162 0.000 0.876 147 R HN 0.160 nan 8.270 nan 0.000 0.457 148 N N 0.322 118.918 118.700 -0.173 0.000 2.276 148 N HA -0.012 4.727 4.740 -0.000 0.000 0.212 148 N C -0.826 174.739 175.510 0.091 0.000 1.127 148 N CA 0.301 53.335 53.050 -0.026 0.000 0.834 148 N CB 0.247 38.865 38.487 0.217 0.000 1.014 148 N HN 0.361 nan 8.380 nan 0.000 0.491 149 H N -1.732 117.437 119.070 0.165 0.000 2.903 149 H HA -0.158 4.397 4.556 -0.001 0.000 0.285 149 H C -0.598 174.798 175.328 0.113 0.000 1.231 149 H CA 0.225 56.336 56.048 0.105 0.000 1.135 149 H CB -2.246 27.531 29.762 0.025 0.000 1.328 149 H HN 0.150 nan 8.280 nan 0.000 0.388 150 F N 0.431 120.439 119.950 0.097 0.000 2.389 150 F HA 0.323 4.849 4.527 -0.001 0.000 0.337 150 F C 1.254 177.202 175.800 0.248 0.000 1.112 150 F CA 0.170 58.273 58.000 0.172 0.000 1.192 150 F CB 1.105 40.199 39.000 0.156 0.000 1.185 150 F HN -0.046 nan 8.300 nan 0.000 0.552 151 T N 4.225 119.008 114.554 0.382 0.000 2.824 151 T HA 0.365 4.715 4.350 -0.000 0.000 0.280 151 T C -0.830 174.068 174.700 0.331 0.000 0.995 151 T CA -0.529 61.755 62.100 0.307 0.000 1.009 151 T CB 1.050 70.015 68.868 0.163 0.000 0.955 151 T HN 0.359 nan 8.240 nan 0.000 0.452 152 L N 3.669 125.028 121.223 0.227 0.000 2.361 152 L HA 0.292 4.632 4.340 -0.000 0.000 0.278 152 L C 1.043 177.889 176.870 -0.040 0.000 1.113 152 L CA 0.641 55.413 54.840 -0.115 0.000 0.849 152 L CB 0.210 42.159 42.059 -0.184 0.000 1.155 152 L HN 0.724 nan 8.230 nan 0.000 0.452 153 E N 3.270 123.439 120.200 -0.052 0.000 2.251 153 E HA 0.320 4.670 4.350 -0.000 0.000 0.194 153 E C 0.406 176.996 176.600 -0.017 0.000 0.964 153 E CA 0.417 56.816 56.400 -0.002 0.000 0.868 153 E CB 0.497 30.217 29.700 0.033 0.000 0.828 153 E HN 0.857 nan 8.360 nan 0.000 0.481 154 G N -0.406 108.363 108.800 -0.051 0.000 2.523 154 G HA2 0.277 4.236 3.960 -0.000 0.000 0.291 154 G HA3 0.277 4.236 3.960 -0.000 0.000 0.291 154 G C -1.937 172.933 174.900 -0.050 0.000 1.450 154 G CA -0.662 44.418 45.100 -0.034 0.000 0.790 154 G HN 0.080 nan 8.290 nan 0.000 0.496 155 C N 1.440 120.725 119.300 -0.024 0.000 2.301 155 C HA 0.764 5.224 4.460 -0.000 0.000 0.323 155 C C 0.306 175.300 174.990 0.007 0.000 1.265 155 C CA -0.628 58.382 59.018 -0.013 0.000 1.503 155 C CB -0.785 26.952 27.740 -0.005 0.000 2.195 155 C HN 0.606 nan 8.230 nan 0.000 0.477 156 M N 6.856 126.468 119.600 0.019 0.000 2.094 156 M HA 0.277 4.757 4.480 -0.000 0.000 0.348 156 M C -0.008 176.313 176.300 0.036 0.000 1.267 156 M CA -0.120 55.197 55.300 0.029 0.000 1.125 156 M CB 0.522 33.145 32.600 0.038 0.000 1.527 156 M HN 0.476 nan 8.290 nan 0.000 0.447 157 K N 3.434 123.848 120.400 0.023 0.000 2.436 157 K HA 0.019 4.338 4.320 -0.000 0.000 0.282 157 K C 0.370 176.984 176.600 0.023 0.000 1.044 157 K CA 0.445 56.745 56.287 0.022 0.000 1.028 157 K CB 0.207 32.709 32.500 0.003 0.000 0.919 157 K HN 0.651 nan 8.250 nan 0.000 0.474 158 Q N 0.469 120.300 119.800 0.051 0.000 2.435 158 Q HA -0.302 4.038 4.340 -0.000 0.000 0.286 158 Q C 0.663 176.727 176.000 0.108 0.000 1.229 158 Q CA 0.790 56.641 55.803 0.080 0.000 0.884 158 Q CB -1.552 27.175 28.738 -0.020 0.000 1.245 158 Q HN 0.734 nan 8.270 nan 0.000 0.488 159 A N 0.044 122.933 122.820 0.115 0.000 2.014 159 A HA -0.062 4.258 4.320 -0.000 0.000 0.218 159 A C 0.661 178.353 177.584 0.180 0.000 1.163 159 A CA 1.005 53.111 52.037 0.115 0.000 0.652 159 A CB 0.312 19.361 19.000 0.081 0.000 0.808 159 A HN 0.436 nan 8.150 nan 0.000 0.449 160 E N -1.586 118.753 120.200 0.231 0.000 2.222 160 E HA 0.398 4.747 4.350 -0.000 0.000 0.267 160 E C -1.785 175.000 176.600 0.309 0.000 0.884 160 E CA -0.767 55.779 56.400 0.243 0.000 0.764 160 E CB 1.621 31.418 29.700 0.160 0.000 1.169 160 E HN 0.314 nan 8.360 nan 0.000 0.413 161 Y N 4.082 124.459 120.300 0.127 0.000 2.404 161 Y HA 0.397 4.946 4.550 -0.001 0.000 0.344 161 Y C -1.295 174.602 175.900 -0.005 0.000 0.970 161 Y CA -0.393 57.672 58.100 -0.058 0.000 1.180 161 Y CB 0.238 38.599 38.460 -0.165 0.000 1.138 161 Y HN 0.382 nan 8.280 nan 0.000 0.510 162 L N 5.695 126.673 121.223 -0.408 0.000 2.464 162 L HA 0.343 4.683 4.340 -0.000 0.000 0.266 162 L C -0.329 176.326 176.870 -0.358 0.000 0.965 162 L CA -1.035 53.612 54.840 -0.322 0.000 0.833 162 L CB 2.049 43.984 42.059 -0.208 0.000 1.296 162 L HN 0.699 nan 8.230 nan 0.000 0.405 163 N N 2.452 120.932 118.700 -0.366 0.000 2.671 163 N HA -0.198 4.542 4.740 -0.000 0.000 0.261 163 N C 0.874 176.186 175.510 -0.329 0.000 1.053 163 N CA 0.526 53.413 53.050 -0.271 0.000 0.732 163 N CB -0.421 37.973 38.487 -0.155 0.000 0.887 163 N HN 1.176 nan 8.380 nan 0.000 0.546 164 G N -0.086 108.431 108.800 -0.472 0.000 2.296 164 G HA2 -0.309 3.651 3.960 -0.000 0.000 0.282 164 G HA3 -0.309 3.651 3.960 -0.000 0.000 0.282 164 G C -0.251 174.463 174.900 -0.310 0.000 1.014 164 G CA 1.088 46.025 45.100 -0.272 0.000 0.812 164 G HN 0.730 nan 8.290 nan 0.000 0.508 165 D N -2.144 117.813 120.400 -0.740 0.000 2.622 165 D HA 0.497 5.136 4.640 -0.000 0.000 0.255 165 D C -0.886 175.029 176.300 -0.641 0.000 1.246 165 D CA -0.667 53.062 54.000 -0.451 0.000 0.795 165 D CB 0.722 41.333 40.800 -0.315 0.000 1.369 165 D HN -0.022 nan 8.370 nan 0.000 0.425 166 Y N 1.114 121.292 120.300 -0.204 0.000 2.308 166 Y HA 0.407 4.957 4.550 -0.001 0.000 0.329 166 Y C 0.494 176.127 175.900 -0.445 0.000 1.111 166 Y CA -0.122 57.891 58.100 -0.144 0.000 1.179 166 Y CB 1.105 39.577 38.460 0.020 0.000 1.201 166 Y HN 0.136 nan 8.280 nan 0.000 0.483 167 H N 1.314 120.484 119.070 0.168 0.000 2.622 167 H HA 0.222 4.778 4.556 -0.001 0.000 0.363 167 H C -1.087 174.297 175.328 0.093 0.000 1.151 167 H CA -1.065 55.038 56.048 0.093 0.000 1.184 167 H CB 1.798 31.579 29.762 0.032 0.000 1.643 167 H HN 0.593 nan 8.280 nan 0.000 0.531 168 D N 1.755 122.259 120.400 0.173 0.000 2.425 168 D HA 0.129 4.769 4.640 -0.000 0.000 0.247 168 D C -0.187 176.183 176.300 0.117 0.000 1.147 168 D CA 0.064 54.133 54.000 0.115 0.000 0.879 168 D CB 1.210 42.061 40.800 0.084 0.000 1.179 168 D HN 0.092 nan 8.370 nan 0.000 0.456 169 V N 3.963 123.931 119.914 0.091 0.000 2.448 169 V HA 0.218 4.338 4.120 -0.000 0.000 0.295 169 V C 0.268 176.391 176.094 0.048 0.000 1.025 169 V CA -0.972 61.376 62.300 0.080 0.000 0.859 169 V CB 1.679 33.553 31.823 0.085 0.000 0.988 169 V HN 0.407 nan 8.190 nan 0.000 0.431 170 N N 3.810 122.533 118.700 0.039 0.000 2.529 170 N HA 0.406 5.145 4.740 -0.000 0.000 0.278 170 N C -0.474 175.004 175.510 -0.053 0.000 1.146 170 N CA -0.154 52.863 53.050 -0.055 0.000 0.980 170 N CB 1.407 39.828 38.487 -0.111 0.000 1.124 170 N HN 0.733 nan 8.380 nan 0.000 0.458 171 M N 3.166 122.690 119.600 -0.127 0.000 2.072 171 M HA 0.311 4.790 4.480 -0.000 0.000 0.331 171 M C -1.656 174.583 176.300 -0.101 0.000 1.004 171 M CA -0.649 54.642 55.300 -0.015 0.000 0.952 171 M CB 0.411 33.044 32.600 0.055 0.000 1.511 171 M HN 0.372 nan 8.290 nan 0.000 0.422 172 Y N 3.151 123.568 120.300 0.195 0.000 2.361 172 Y HA 0.783 5.333 4.550 -0.001 0.000 0.332 172 Y C 0.060 176.227 175.900 0.445 0.000 1.101 172 Y CA -0.340 57.932 58.100 0.287 0.000 1.137 172 Y CB 1.888 40.499 38.460 0.253 0.000 1.207 172 Y HN 0.760 nan 8.280 nan 0.000 0.463 173 A N 3.757 126.910 122.820 0.555 0.000 2.556 173 A HA 0.902 5.222 4.320 -0.000 0.000 0.294 173 A C -1.338 176.263 177.584 0.028 0.000 1.091 173 A CA -0.949 51.301 52.037 0.355 0.000 0.704 173 A CB 2.085 21.184 19.000 0.165 0.000 1.300 173 A HN 0.759 nan 8.150 nan 0.000 0.406 174 R N 1.150 121.504 120.500 -0.242 0.000 2.548 174 R HA 0.645 4.985 4.340 -0.000 0.000 0.280 174 R C -2.019 174.244 176.300 -0.062 0.000 1.061 174 R CA -0.511 55.390 56.100 -0.331 0.000 0.915 174 R CB 1.309 31.083 30.300 -0.877 0.000 1.210 174 R HN 0.695 nan 8.270 nan 0.000 0.442 175 I N 5.771 126.328 120.570 -0.021 0.000 2.354 175 I HA 0.400 4.570 4.170 -0.000 0.000 0.292 175 I C -0.337 175.817 176.117 0.062 0.000 0.989 175 I CA -0.740 60.578 61.300 0.030 0.000 1.188 175 I CB 1.786 39.782 38.000 -0.006 0.000 1.342 175 I HN 0.471 nan 8.210 nan 0.000 0.457 176 I N 5.429 126.088 120.570 0.147 0.000 2.439 176 I HA 0.255 4.425 4.170 -0.000 0.000 0.283 176 I C -1.100 175.075 176.117 0.098 0.000 1.023 176 I CA -0.556 60.820 61.300 0.126 0.000 1.100 176 I CB 1.677 39.785 38.000 0.181 0.000 1.238 176 I HN 0.417 nan 8.210 nan 0.000 0.445 177 D N 6.694 127.120 120.400 0.044 0.000 2.473 177 D HA 0.299 4.939 4.640 -0.000 0.000 0.226 177 D C 0.174 176.488 176.300 0.022 0.000 1.089 177 D CA -0.117 53.899 54.000 0.026 0.000 0.883 177 D CB 2.027 42.832 40.800 0.007 0.000 1.029 177 D HN 0.550 nan 8.370 nan 0.000 0.517 178 A N 3.456 126.294 122.820 0.030 0.000 3.004 178 A HA 0.144 4.464 4.320 -0.000 0.000 0.286 178 A C 0.390 177.976 177.584 0.003 0.000 1.632 178 A CA -0.412 51.636 52.037 0.017 0.000 1.339 178 A CB 0.026 19.041 19.000 0.024 0.000 1.136 178 A HN 0.275 nan 8.150 nan 0.000 0.577 179 D N 0.000 120.400 120.400 -0.001 0.000 6.856 179 D HA 0.000 4.640 4.640 -0.000 0.000 0.175 179 D CA 0.000 53.997 54.000 -0.005 0.000 0.868 179 D CB 0.000 40.797 40.800 -0.006 0.000 0.688 179 D HN 0.000 nan 8.370 nan 0.000 0.683