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 3ec6_1_A DATA FIRST_RESID 2 DATA SEQUENCE HLKEKITTII QGQRTGVLST VRNDKPHSAF XXFFHEDFVL YVATDRQSKK DATA SEQUENCE ITDIENNPNV HVLLGRXXXK LDEDYIEVEG LASIEEDSTL KNKFWNNSLK DATA SEQUENCE RWLLRPEDPN YVLIKINPDT IYYIDXXXXX XPEFLRL 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 2 H HA 0.000 nan 4.556 nan 0.000 0.296 2 H C 0.000 175.236 175.328 -0.154 0.000 0.993 2 H CA 0.000 55.988 56.048 -0.100 0.000 1.023 2 H CB 0.000 29.704 29.762 -0.097 0.000 1.292 3 L N 1.771 122.940 121.223 -0.090 0.000 1.989 3 L HA -0.081 4.259 4.340 -0.000 0.000 0.211 3 L C 1.977 178.770 176.870 -0.128 0.000 1.071 3 L CA 2.030 56.763 54.840 -0.178 0.000 0.749 3 L CB -0.239 41.714 42.059 -0.178 0.000 0.890 3 L HN 0.102 nan 8.230 nan 0.000 0.431 4 K N -0.649 119.726 120.400 -0.041 0.000 2.103 4 K HA -0.257 4.063 4.320 -0.000 0.000 0.207 4 K C 2.092 178.776 176.600 0.140 0.000 1.048 4 K CA 1.837 58.182 56.287 0.097 0.000 0.930 4 K CB -0.189 32.432 32.500 0.203 0.000 0.716 4 K HN 0.528 nan 8.250 nan 0.000 0.444 5 E N 1.388 121.625 120.200 0.062 0.000 2.072 5 E HA -0.184 4.166 4.350 -0.000 0.000 0.191 5 E C 1.663 178.248 176.600 -0.026 0.000 0.985 5 E CA 1.212 57.631 56.400 0.032 0.000 0.801 5 E CB 0.201 29.912 29.700 0.018 0.000 0.750 5 E HN 0.148 nan 8.360 nan 0.000 0.452 6 K N 0.236 120.560 120.400 -0.126 0.000 2.063 6 K HA -0.153 4.167 4.320 -0.000 0.000 0.208 6 K C 2.163 178.685 176.600 -0.130 0.000 1.048 6 K CA 1.669 57.790 56.287 -0.277 0.000 0.928 6 K CB -0.147 31.861 32.500 -0.819 0.000 0.713 6 K HN 0.236 nan 8.250 nan 0.000 0.442 7 I N 0.542 121.076 120.570 -0.060 0.000 2.202 7 I HA -0.252 3.917 4.170 -0.000 0.000 0.242 7 I C 2.140 178.343 176.117 0.143 0.000 1.091 7 I CA 1.231 62.602 61.300 0.118 0.000 1.368 7 I CB -0.414 37.660 38.000 0.123 0.000 1.058 7 I HN 0.166 nan 8.210 nan 0.000 0.410 8 T N 0.015 114.657 114.554 0.146 0.000 2.788 8 T HA -0.172 4.178 4.350 -0.000 0.000 0.268 8 T C 1.898 176.585 174.700 -0.022 0.000 1.044 8 T CA 1.946 64.060 62.100 0.022 0.000 1.139 8 T CB -0.392 68.471 68.868 -0.009 0.000 0.867 8 T HN 0.368 nan 8.240 nan 0.000 0.454 9 T N 2.510 117.071 114.554 0.013 0.000 2.665 9 T HA -0.081 4.269 4.350 -0.000 0.000 0.268 9 T C 1.912 176.629 174.700 0.030 0.000 1.035 9 T CA 0.939 63.050 62.100 0.019 0.000 1.151 9 T CB -0.291 68.592 68.868 0.025 0.000 0.862 9 T HN 0.211 nan 8.240 nan 0.000 0.438 10 I N 0.842 121.450 120.570 0.063 0.000 2.163 10 I HA -0.057 4.113 4.170 -0.000 0.000 0.240 10 I C 2.386 178.500 176.117 -0.005 0.000 1.081 10 I CA 1.307 62.644 61.300 0.062 0.000 1.353 10 I CB -1.137 36.936 38.000 0.122 0.000 1.054 10 I HN 0.274 nan 8.210 nan 0.000 0.407 11 I N 0.956 121.495 120.570 -0.052 0.000 2.454 11 I HA -0.305 3.865 4.170 -0.000 0.000 0.254 11 I C 2.509 178.513 176.117 -0.188 0.000 1.156 11 I CA 1.179 62.379 61.300 -0.166 0.000 1.433 11 I CB -0.312 37.521 38.000 -0.279 0.000 1.082 11 I HN 0.429 nan 8.210 nan 0.000 0.432 12 Q N 0.824 120.556 119.800 -0.114 0.000 2.403 12 Q HA 0.139 4.479 4.340 -0.000 0.000 0.203 12 Q C 1.281 177.295 176.000 0.024 0.000 0.932 12 Q CA 0.503 56.295 55.803 -0.018 0.000 0.945 12 Q CB 0.074 28.819 28.738 0.011 0.000 1.045 12 Q HN 0.388 nan 8.270 nan 0.000 0.511 13 G N 0.609 109.415 108.800 0.010 0.000 2.783 13 G HA2 0.043 4.003 3.960 -0.000 0.000 0.182 13 G HA3 0.043 4.003 3.960 -0.000 0.000 0.182 13 G C -0.597 174.315 174.900 0.019 0.000 1.516 13 G CA -0.572 44.541 45.100 0.021 0.000 1.079 13 G HN 0.191 nan 8.290 nan 0.000 0.573 14 Q N 0.213 120.022 119.800 0.014 0.000 2.386 14 Q HA 0.005 4.345 4.340 -0.000 0.000 0.282 14 Q C 1.291 177.292 176.000 0.003 0.000 1.050 14 Q CA -0.217 55.591 55.803 0.009 0.000 0.918 14 Q CB 0.882 29.623 28.738 0.005 0.000 1.266 14 Q HN 0.574 nan 8.270 nan 0.000 0.423 15 R N 0.923 121.417 120.500 -0.009 0.000 2.290 15 R HA 0.143 4.483 4.340 -0.000 0.000 0.197 15 R C 0.098 176.430 176.300 0.053 0.000 0.913 15 R CA 0.130 56.214 56.100 -0.027 0.000 1.040 15 R CB -0.858 29.346 30.300 -0.160 0.000 0.992 15 R HN 0.275 nan 8.270 nan 0.000 0.500 16 T N 1.210 115.798 114.554 0.057 0.000 2.794 16 T HA 0.597 4.947 4.350 -0.000 0.000 0.296 16 T C 0.261 175.076 174.700 0.191 0.000 0.949 16 T CA 0.278 62.453 62.100 0.125 0.000 1.101 16 T CB 1.476 70.379 68.868 0.059 0.000 0.905 16 T HN 0.465 nan 8.240 nan 0.000 0.516 17 G N 1.329 110.349 108.800 0.368 0.000 3.135 17 G HA2 0.662 4.622 3.960 -0.000 0.000 0.278 17 G HA3 0.662 4.622 3.960 -0.000 0.000 0.278 17 G C -1.434 173.700 174.900 0.389 0.000 1.302 17 G CA -0.613 44.635 45.100 0.247 0.000 0.880 17 G HN 0.628 nan 8.290 nan 0.000 0.574 18 V N 0.483 120.517 119.914 0.199 0.000 2.487 18 V HA 0.518 4.638 4.120 -0.000 0.000 0.298 18 V C -0.937 175.272 176.094 0.191 0.000 1.028 18 V CA -0.623 61.739 62.300 0.103 0.000 0.860 18 V CB 1.416 33.202 31.823 -0.061 0.000 0.991 18 V HN 0.621 nan 8.190 nan 0.000 0.427 19 L N 5.011 126.358 121.223 0.208 0.000 2.280 19 L HA 0.693 5.033 4.340 -0.000 0.000 0.287 19 L C 0.063 176.994 176.870 0.102 0.000 1.023 19 L CA 0.637 55.613 54.840 0.226 0.000 0.819 19 L CB 1.553 43.726 42.059 0.190 0.000 1.212 19 L HN 0.662 nan 8.230 nan 0.000 0.420 20 S N 2.614 118.387 115.700 0.121 0.000 2.501 20 S HA 0.884 5.353 4.470 -0.000 0.000 0.301 20 S C -0.254 174.409 174.600 0.106 0.000 1.096 20 S CA -0.482 57.768 58.200 0.084 0.000 1.063 20 S CB 1.624 64.866 63.200 0.071 0.000 1.042 20 S HN 0.812 nan 8.310 nan 0.000 0.494 21 T N -1.485 113.129 114.554 0.100 0.000 2.838 21 T HA 0.723 5.073 4.350 -0.000 0.000 0.292 21 T C -0.824 173.917 174.700 0.068 0.000 1.113 21 T CA -0.788 61.362 62.100 0.082 0.000 1.008 21 T CB 0.783 69.696 68.868 0.074 0.000 1.259 21 T HN 0.275 nan 8.240 nan 0.000 0.520 22 V N 1.135 121.075 119.914 0.044 0.000 2.427 22 V HA 0.679 4.799 4.120 -0.000 0.000 0.286 22 V C 0.102 176.208 176.094 0.019 0.000 1.034 22 V CA -0.799 61.520 62.300 0.030 0.000 0.893 22 V CB 1.226 33.060 31.823 0.018 0.000 0.982 22 V HN 0.935 nan 8.190 nan 0.000 0.452 23 R N 4.321 124.831 120.500 0.017 0.000 2.467 23 R HA 0.358 4.697 4.340 -0.000 0.000 0.299 23 R C -0.144 176.154 176.300 -0.002 0.000 1.120 23 R CA -0.389 55.707 56.100 -0.007 0.000 0.940 23 R CB 0.227 30.510 30.300 -0.029 0.000 1.161 23 R HN 0.797 nan 8.270 nan 0.000 0.506 24 N N 3.333 122.030 118.700 -0.005 0.000 2.740 24 N HA -0.225 4.514 4.740 -0.000 0.000 0.248 24 N C -0.699 174.812 175.510 0.001 0.000 1.062 24 N CA 1.722 54.770 53.050 -0.003 0.000 0.704 24 N CB -0.791 37.693 38.487 -0.005 0.000 0.968 24 N HN 0.968 nan 8.380 nan 0.000 0.547 25 D N -1.690 118.711 120.400 0.002 0.000 3.041 25 D HA -0.181 4.459 4.640 -0.000 0.000 0.220 25 D C -0.687 175.614 176.300 0.002 0.000 1.157 25 D CA 1.492 55.493 54.000 0.001 0.000 0.876 25 D CB -0.618 40.182 40.800 -0.001 0.000 1.107 25 D HN 0.678 nan 8.370 nan 0.000 0.422 26 K N -0.020 120.385 120.400 0.008 0.000 2.477 26 K HA 0.548 4.867 4.320 -0.000 0.000 0.255 26 K C -2.637 173.977 176.600 0.023 0.000 0.952 26 K CA -1.761 54.533 56.287 0.011 0.000 0.826 26 K CB 2.696 35.205 32.500 0.016 0.000 1.331 26 K HN -0.117 nan 8.250 nan 0.000 0.437 27 P HA 0.093 nan 4.420 nan 0.000 0.278 27 P C -1.302 176.035 177.300 0.062 0.000 1.238 27 P CA 0.030 63.141 63.100 0.018 0.000 0.794 27 P CB 0.872 32.556 31.700 -0.027 0.000 0.955 28 H N 0.866 119.914 119.070 -0.037 0.000 2.856 28 H HA 0.408 4.963 4.556 -0.000 0.000 0.355 28 H C -1.229 174.065 175.328 -0.056 0.000 1.079 28 H CA -0.450 55.571 56.048 -0.044 0.000 1.240 28 H CB 1.906 31.648 29.762 -0.033 0.000 1.701 28 H HN 0.473 nan 8.280 nan 0.000 0.527 29 S N 3.325 118.661 115.700 -0.606 0.000 2.566 29 S HA 0.911 5.381 4.470 -0.000 0.000 0.298 29 S C -0.783 173.476 174.600 -0.568 0.000 1.083 29 S CA -0.664 57.288 58.200 -0.413 0.000 0.978 29 S CB 2.444 65.451 63.200 -0.322 0.000 1.073 29 S HN 0.820 nan 8.310 nan 0.000 0.491 30 A N 1.285 123.917 122.820 -0.312 0.000 2.520 30 A HA 0.758 5.078 4.320 -0.000 0.000 0.298 30 A C -0.837 176.586 177.584 -0.268 0.000 1.051 30 A CA -0.833 51.048 52.037 -0.260 0.000 0.690 30 A CB 0.549 19.536 19.000 -0.022 0.000 1.281 30 A HN 0.608 nan 8.150 nan 0.000 0.402 35 F N 1.804 121.738 119.950 -0.026 0.000 2.585 35 F HA 0.730 5.256 4.527 -0.001 0.000 0.350 35 F C 0.171 175.956 175.800 -0.024 0.000 1.074 35 F CA -0.691 57.164 58.000 -0.242 0.000 1.032 35 F CB 1.375 39.677 39.000 -1.163 0.000 1.330 35 F HN 0.527 nan 8.300 nan 0.000 0.495 36 H N -1.259 117.852 119.070 0.070 0.000 3.037 36 H HA 0.447 5.003 4.556 -0.001 0.000 0.336 36 H C -2.067 173.509 175.328 0.413 0.000 1.323 36 H CA -1.023 55.191 56.048 0.276 0.000 1.159 36 H CB 1.545 31.403 29.762 0.161 0.000 1.882 36 H HN 0.680 nan 8.280 nan 0.000 0.535 37 E N 1.990 122.406 120.200 0.361 0.000 2.220 37 E HA 0.177 4.527 4.350 -0.000 0.000 0.256 37 E C -0.528 176.206 176.600 0.222 0.000 0.881 37 E CA -0.517 56.011 56.400 0.214 0.000 0.766 37 E CB 1.396 31.299 29.700 0.339 0.000 1.187 37 E HN 0.633 nan 8.360 nan 0.000 0.419 38 D N 0.756 121.247 120.400 0.152 0.000 3.608 38 D HA -0.296 4.344 4.640 -0.000 0.000 0.152 38 D C 0.619 176.872 176.300 -0.079 0.000 0.971 38 D CA 1.666 55.637 54.000 -0.048 0.000 1.072 38 D CB -0.626 40.135 40.800 -0.065 0.000 0.507 38 D HN 0.431 nan 8.370 nan 0.000 0.520 39 F N 0.551 120.601 119.950 0.167 0.000 2.765 39 F HA 0.246 4.772 4.527 -0.000 0.000 0.302 39 F C 0.849 176.700 175.800 0.084 0.000 1.111 39 F CA -0.052 58.007 58.000 0.098 0.000 1.359 39 F CB 0.437 39.461 39.000 0.041 0.000 1.097 39 F HN -0.109 nan 8.300 nan 0.000 0.577 40 V N 3.128 123.181 119.914 0.232 0.000 2.461 40 V HA 0.157 4.277 4.120 -0.000 0.000 0.275 40 V C 0.309 176.436 176.094 0.055 0.000 1.047 40 V CA -0.602 61.753 62.300 0.092 0.000 0.955 40 V CB 1.019 32.878 31.823 0.060 0.000 0.988 40 V HN 0.049 nan 8.190 nan 0.000 0.471 41 L N 5.433 126.625 121.223 -0.051 0.000 2.344 41 L HA 0.620 4.960 4.340 -0.000 0.000 0.272 41 L C -1.038 175.721 176.870 -0.184 0.000 1.035 41 L CA -0.626 54.256 54.840 0.069 0.000 0.807 41 L CB 1.377 43.560 42.059 0.206 0.000 1.237 41 L HN 0.511 nan 8.230 nan 0.000 0.442 42 Y N 0.405 120.800 120.300 0.159 0.000 2.492 42 Y HA 0.586 5.135 4.550 -0.000 0.000 0.346 42 Y C -0.457 175.479 175.900 0.061 0.000 0.997 42 Y CA -0.830 57.335 58.100 0.107 0.000 1.025 42 Y CB 2.370 40.874 38.460 0.074 0.000 1.263 42 Y HN 0.079 nan 8.280 nan 0.000 0.454 43 V N 2.321 122.333 119.914 0.164 0.000 2.656 43 V HA 0.779 4.899 4.120 -0.000 0.000 0.307 43 V C -0.453 175.752 176.094 0.185 0.000 1.051 43 V CA -1.037 61.260 62.300 -0.005 0.000 0.893 43 V CB 1.752 33.384 31.823 -0.320 0.000 0.999 43 V HN 0.880 nan 8.190 nan 0.000 0.426 44 A N 3.106 126.090 122.820 0.273 0.000 2.328 44 A HA 0.822 5.141 4.320 -0.000 0.000 0.284 44 A C 0.036 177.718 177.584 0.163 0.000 1.160 44 A CA -0.060 52.187 52.037 0.350 0.000 0.818 44 A CB 1.138 20.353 19.000 0.358 0.000 1.087 44 A HN 0.864 nan 8.150 nan 0.000 0.504 45 T N 0.451 115.135 114.554 0.216 0.000 2.731 45 T HA 0.421 4.771 4.350 -0.000 0.000 0.300 45 T C -1.472 173.339 174.700 0.185 0.000 1.283 45 T CA -0.408 61.751 62.100 0.099 0.000 1.005 45 T CB 1.331 70.191 68.868 -0.014 0.000 1.420 45 T HN 0.782 nan 8.240 nan 0.000 0.503 46 D N -0.145 120.334 120.400 0.132 0.000 2.256 46 D HA 0.334 4.974 4.640 -0.000 0.000 0.250 46 D C 1.540 177.905 176.300 0.109 0.000 1.093 46 D CA -0.528 53.562 54.000 0.149 0.000 0.882 46 D CB 0.938 41.821 40.800 0.138 0.000 1.185 46 D HN 0.563 nan 8.370 nan 0.000 0.437 47 R N 2.155 122.722 120.500 0.111 0.000 2.237 47 R HA -0.090 4.250 4.340 -0.000 0.000 0.219 47 R C 0.687 177.019 176.300 0.054 0.000 1.080 47 R CA 0.924 57.070 56.100 0.078 0.000 0.995 47 R CB -0.058 30.285 30.300 0.071 0.000 0.875 47 R HN 0.403 nan 8.270 nan 0.000 0.462 48 Q N 1.215 121.048 119.800 0.055 0.000 2.360 48 Q HA 0.101 4.441 4.340 -0.000 0.000 0.202 48 Q C 0.231 176.246 176.000 0.026 0.000 0.915 48 Q CA 0.311 56.137 55.803 0.038 0.000 0.943 48 Q CB 0.606 29.369 28.738 0.041 0.000 1.064 48 Q HN 0.325 nan 8.270 nan 0.000 0.511 49 S N 0.839 116.554 115.700 0.025 0.000 2.558 49 S HA -0.043 4.427 4.470 -0.000 0.000 0.293 49 S C 1.127 175.713 174.600 -0.023 0.000 1.292 49 S CA 0.031 58.232 58.200 0.001 0.000 1.063 49 S CB 0.740 63.936 63.200 -0.007 0.000 0.831 49 S HN 0.182 nan 8.310 nan 0.000 0.499 50 K N 3.005 123.374 120.400 -0.052 0.000 2.209 50 K HA -0.068 4.252 4.320 -0.000 0.000 0.204 50 K C 1.910 178.448 176.600 -0.103 0.000 1.048 50 K CA 1.090 57.323 56.287 -0.090 0.000 0.940 50 K CB -0.026 32.387 32.500 -0.145 0.000 0.729 50 K HN 0.505 nan 8.250 nan 0.000 0.451 51 K N 0.697 121.043 120.400 -0.091 0.000 2.147 51 K HA -0.088 4.232 4.320 -0.000 0.000 0.205 51 K C 1.932 178.517 176.600 -0.024 0.000 1.049 51 K CA 0.956 57.209 56.287 -0.056 0.000 0.936 51 K CB -0.186 32.298 32.500 -0.027 0.000 0.722 51 K HN 0.160 nan 8.250 nan 0.000 0.446 52 I N 1.236 121.797 120.570 -0.015 0.000 2.252 52 I HA -0.179 3.991 4.170 -0.000 0.000 0.245 52 I C 2.006 178.121 176.117 -0.002 0.000 1.102 52 I CA 1.351 62.653 61.300 0.003 0.000 1.385 52 I CB -1.623 36.387 38.000 0.016 0.000 1.064 52 I HN 0.109 nan 8.210 nan 0.000 0.414 53 T N 0.895 115.441 114.554 -0.014 0.000 2.788 53 T HA -0.162 4.187 4.350 -0.000 0.000 0.268 53 T C 1.507 176.197 174.700 -0.018 0.000 1.044 53 T CA 1.467 63.558 62.100 -0.015 0.000 1.139 53 T CB -0.246 68.607 68.868 -0.024 0.000 0.867 53 T HN 0.273 nan 8.240 nan 0.000 0.454 54 D N 1.117 121.499 120.400 -0.030 0.000 2.092 54 D HA -0.044 4.596 4.640 -0.000 0.000 0.193 54 D C 2.088 178.387 176.300 -0.002 0.000 0.994 54 D CA 0.934 54.920 54.000 -0.022 0.000 0.828 54 D CB -0.447 40.337 40.800 -0.028 0.000 0.963 54 D HN 0.352 nan 8.370 nan 0.000 0.450 55 I N 1.029 121.602 120.570 0.004 0.000 2.226 55 I HA -0.218 3.951 4.170 -0.000 0.000 0.245 55 I C 2.473 178.598 176.117 0.013 0.000 1.100 55 I CA 0.976 62.286 61.300 0.015 0.000 1.374 55 I CB -0.266 37.747 38.000 0.022 0.000 1.057 55 I HN 0.047 nan 8.210 nan 0.000 0.413 56 E N 1.224 121.430 120.200 0.010 0.000 2.187 56 E HA -0.272 4.078 4.350 -0.000 0.000 0.199 56 E C 1.595 178.200 176.600 0.007 0.000 1.004 56 E CA 1.459 57.864 56.400 0.009 0.000 0.813 56 E CB 0.003 29.707 29.700 0.007 0.000 0.736 56 E HN 0.540 nan 8.360 nan 0.000 0.468 57 N N 0.309 119.012 118.700 0.005 0.000 2.405 57 N HA -0.036 4.703 4.740 -0.000 0.000 0.175 57 N C 0.101 175.615 175.510 0.007 0.000 1.051 57 N CA 0.339 53.392 53.050 0.004 0.000 0.899 57 N CB 0.374 38.861 38.487 -0.000 0.000 1.000 57 N HN 0.064 nan 8.380 nan 0.000 0.451 58 N N 0.013 118.719 118.700 0.010 0.000 2.578 58 N HA 0.139 4.879 4.740 -0.000 0.000 0.282 58 N C -2.631 172.890 175.510 0.019 0.000 1.119 58 N CA -1.113 51.945 53.050 0.014 0.000 0.948 58 N CB 2.100 40.595 38.487 0.013 0.000 1.546 58 N HN -0.183 nan 8.380 nan 0.000 0.525 59 P HA 0.096 nan 4.420 nan 0.000 0.249 59 P C -0.609 176.709 177.300 0.030 0.000 1.229 59 P CA 0.182 63.296 63.100 0.024 0.000 0.788 59 P CB 0.172 31.885 31.700 0.021 0.000 1.072 60 N N 0.707 119.426 118.700 0.032 0.000 2.470 60 N HA 0.263 5.002 4.740 -0.000 0.000 0.268 60 N C 0.000 175.545 175.510 0.057 0.000 1.136 60 N CA -0.197 52.878 53.050 0.041 0.000 0.961 60 N CB 0.844 39.354 38.487 0.038 0.000 1.067 60 N HN -0.052 nan 8.380 nan 0.000 0.468 61 V N -0.727 119.229 119.914 0.070 0.000 3.102 61 V HA 0.588 4.707 4.120 -0.000 0.000 0.312 61 V C -0.864 175.311 176.094 0.135 0.000 1.135 61 V CA -0.816 61.542 62.300 0.098 0.000 1.022 61 V CB 2.225 34.100 31.823 0.086 0.000 1.056 61 V HN 0.739 nan 8.190 nan 0.000 0.436 62 H N 0.565 119.659 119.070 0.041 0.000 2.679 62 H HA 0.802 5.358 4.556 -0.000 0.000 0.360 62 H C -2.059 173.287 175.328 0.031 0.000 1.105 62 H CA -0.389 55.679 56.048 0.032 0.000 1.196 62 H CB 2.333 32.106 29.762 0.019 0.000 1.636 62 H HN 0.683 nan 8.280 nan 0.000 0.531 63 V N 6.438 126.126 119.914 -0.377 0.000 2.540 63 V HA 0.336 4.456 4.120 -0.000 0.000 0.302 63 V C -0.150 175.748 176.094 -0.327 0.000 1.035 63 V CA -0.747 61.395 62.300 -0.263 0.000 0.873 63 V CB 2.004 33.629 31.823 -0.330 0.000 0.992 63 V HN 0.553 nan 8.190 nan 0.000 0.428 64 L N 5.624 126.754 121.223 -0.155 0.000 2.313 64 L HA 0.723 5.063 4.340 -0.000 0.000 0.283 64 L C -0.945 175.830 176.870 -0.158 0.000 1.013 64 L CA -0.540 54.260 54.840 -0.067 0.000 0.816 64 L CB 1.680 43.745 42.059 0.011 0.000 1.236 64 L HN 0.462 nan 8.230 nan 0.000 0.419 65 L N 2.433 123.590 121.223 -0.109 0.000 2.482 65 L HA 0.830 5.170 4.340 -0.000 0.000 0.263 65 L C 0.160 177.023 176.870 -0.012 0.000 0.957 65 L CA 0.461 55.206 54.840 -0.157 0.000 0.836 65 L CB 2.093 43.941 42.059 -0.353 0.000 1.324 65 L HN 0.677 nan 8.230 nan 0.000 0.406 66 G N 3.073 111.867 108.800 -0.009 0.000 2.421 66 G HA2 -0.170 3.789 3.960 -0.000 0.000 0.188 66 G HA3 -0.170 3.789 3.960 -0.000 0.000 0.188 66 G C 0.220 175.139 174.900 0.032 0.000 1.001 66 G CA 0.097 45.221 45.100 0.040 0.000 0.693 66 G HN 0.849 nan 8.290 nan 0.000 0.479 72 L N 0.610 121.832 121.223 -0.002 0.000 2.275 72 L HA -0.099 4.241 4.340 -0.000 0.000 0.215 72 L C 0.540 177.424 176.870 0.023 0.000 1.119 72 L CA 1.264 56.105 54.840 0.001 0.000 0.790 72 L CB -0.059 42.001 42.059 0.002 0.000 0.919 72 L HN 0.563 nan 8.230 nan 0.000 0.443 73 D N 0.340 120.756 120.400 0.027 0.000 2.738 73 D HA 0.127 4.767 4.640 -0.000 0.000 0.246 73 D C 0.031 176.360 176.300 0.048 0.000 1.270 73 D CA 0.058 54.082 54.000 0.040 0.000 0.833 73 D CB 0.341 41.157 40.800 0.028 0.000 1.040 73 D HN 0.411 nan 8.370 nan 0.000 0.487 74 E N 1.712 121.947 120.200 0.059 0.000 2.366 74 E HA 0.078 4.428 4.350 -0.000 0.000 0.266 74 E C 0.119 176.791 176.600 0.120 0.000 1.051 74 E CA -0.565 55.876 56.400 0.069 0.000 0.884 74 E CB 0.947 30.677 29.700 0.051 0.000 1.006 74 E HN 0.163 nan 8.360 nan 0.000 0.417 75 D N 1.820 122.265 120.400 0.075 0.000 2.313 75 D HA 0.181 4.820 4.640 -0.000 0.000 0.247 75 D C -0.520 175.824 176.300 0.073 0.000 1.094 75 D CA -0.190 53.792 54.000 -0.030 0.000 0.925 75 D CB 0.476 41.237 40.800 -0.066 0.000 1.188 75 D HN 0.488 nan 8.370 nan 0.000 0.430 76 Y N -1.814 118.329 120.300 -0.260 0.000 2.764 76 Y HA 0.598 5.148 4.550 -0.000 0.000 0.331 76 Y C -1.066 174.720 175.900 -0.190 0.000 1.280 76 Y CA -1.529 56.474 58.100 -0.163 0.000 1.065 76 Y CB 0.953 39.348 38.460 -0.108 0.000 1.319 76 Y HN 0.501 nan 8.280 nan 0.000 0.453 77 I N -1.017 119.582 120.570 0.048 0.000 2.892 77 I HA 0.765 4.935 4.170 -0.000 0.000 0.306 77 I C -1.315 174.835 176.117 0.056 0.000 1.078 77 I CA -1.062 60.227 61.300 -0.018 0.000 1.032 77 I CB 2.661 40.684 38.000 0.038 0.000 1.229 77 I HN 0.734 nan 8.210 nan 0.000 0.435 78 E N 3.029 123.254 120.200 0.041 0.000 2.222 78 E HA 0.630 4.980 4.350 -0.000 0.000 0.267 78 E C -1.501 175.072 176.600 -0.046 0.000 0.884 78 E CA -0.921 55.477 56.400 -0.002 0.000 0.764 78 E CB 3.154 32.940 29.700 0.144 0.000 1.169 78 E HN 0.459 nan 8.360 nan 0.000 0.413 79 V N 2.707 122.475 119.914 -0.244 0.000 2.540 79 V HA 0.285 4.404 4.120 -0.000 0.000 0.302 79 V C -0.566 175.408 176.094 -0.200 0.000 1.035 79 V CA -0.803 61.393 62.300 -0.173 0.000 0.873 79 V CB 1.793 33.523 31.823 -0.154 0.000 0.992 79 V HN 0.646 nan 8.190 nan 0.000 0.428 80 E N 2.541 122.703 120.200 -0.064 0.000 2.171 80 E HA 0.785 5.134 4.350 -0.000 0.000 0.271 80 E C 0.139 176.737 176.600 -0.004 0.000 0.916 80 E CA -0.394 56.014 56.400 0.014 0.000 0.774 80 E CB 2.387 32.144 29.700 0.095 0.000 1.128 80 E HN 0.942 nan 8.360 nan 0.000 0.403 81 G N 1.741 110.549 108.800 0.014 0.000 2.488 81 G HA2 0.361 4.321 3.960 -0.000 0.000 0.301 81 G HA3 0.361 4.321 3.960 -0.000 0.000 0.301 81 G C -1.527 173.386 174.900 0.021 0.000 1.339 81 G CA -0.920 44.185 45.100 0.009 0.000 0.803 81 G HN 0.313 nan 8.290 nan 0.000 0.482 82 L N 0.513 121.746 121.223 0.016 0.000 2.325 82 L HA 0.709 5.049 4.340 -0.000 0.000 0.279 82 L C 0.662 177.542 176.870 0.016 0.000 1.054 82 L CA -0.831 54.020 54.840 0.019 0.000 0.804 82 L CB 1.645 43.714 42.059 0.017 0.000 1.200 82 L HN 0.762 nan 8.230 nan 0.000 0.436 83 A N 2.086 124.920 122.820 0.023 0.000 2.320 83 A HA 0.839 5.159 4.320 -0.000 0.000 0.334 83 A C -0.296 177.303 177.584 0.025 0.000 1.147 83 A CA -0.356 51.694 52.037 0.022 0.000 0.820 83 A CB 1.552 20.572 19.000 0.033 0.000 1.218 83 A HN 0.745 nan 8.150 nan 0.000 0.482 84 S N 0.462 116.179 115.700 0.029 0.000 2.685 84 S HA 0.781 5.251 4.470 -0.000 0.000 0.282 84 S C -0.923 173.710 174.600 0.056 0.000 1.159 84 S CA -0.717 57.507 58.200 0.039 0.000 0.833 84 S CB 0.874 64.098 63.200 0.040 0.000 1.151 84 S HN 0.508 nan 8.310 nan 0.000 0.485 85 I N 1.546 122.151 120.570 0.057 0.000 2.392 85 I HA 0.621 4.791 4.170 -0.000 0.000 0.295 85 I C -0.053 176.112 176.117 0.079 0.000 0.985 85 I CA -0.370 60.972 61.300 0.069 0.000 1.221 85 I CB 1.255 39.285 38.000 0.051 0.000 1.366 85 I HN 0.941 nan 8.210 nan 0.000 0.467 86 E N 4.637 124.899 120.200 0.104 0.000 2.199 86 E HA 0.380 4.729 4.350 -0.000 0.000 0.265 86 E C -0.515 176.102 176.600 0.028 0.000 0.882 86 E CA -0.178 56.284 56.400 0.103 0.000 0.759 86 E CB 1.243 31.081 29.700 0.230 0.000 1.148 86 E HN 0.537 nan 8.360 nan 0.000 0.412 87 E N 3.014 123.205 120.200 -0.014 0.000 2.603 87 E HA 0.065 4.415 4.350 -0.000 0.000 0.211 87 E C -0.727 175.810 176.600 -0.105 0.000 0.995 87 E CA -0.171 56.183 56.400 -0.076 0.000 0.990 87 E CB 0.449 30.118 29.700 -0.052 0.000 1.036 87 E HN 0.559 nan 8.360 nan 0.000 0.475 88 D N 1.480 121.829 120.400 -0.085 0.000 2.520 88 D HA -0.071 4.569 4.640 -0.000 0.000 0.243 88 D C 1.432 177.637 176.300 -0.158 0.000 1.160 88 D CA 0.320 54.259 54.000 -0.102 0.000 0.877 88 D CB 0.907 41.656 40.800 -0.086 0.000 1.150 88 D HN 0.000 nan 8.370 nan 0.000 0.494 89 S N 1.835 117.451 115.700 -0.140 0.000 2.383 89 S HA -0.228 4.242 4.470 -0.000 0.000 0.229 89 S C 1.829 176.329 174.600 -0.167 0.000 1.030 89 S CA 1.387 59.496 58.200 -0.152 0.000 1.002 89 S CB -0.458 62.675 63.200 -0.112 0.000 0.829 89 S HN 0.566 nan 8.310 nan 0.000 0.467 90 T N 2.972 117.428 114.554 -0.164 0.000 2.737 90 T HA 0.121 4.471 4.350 -0.000 0.000 0.265 90 T C 1.751 176.272 174.700 -0.298 0.000 1.038 90 T CA 1.480 63.466 62.100 -0.190 0.000 1.144 90 T CB -0.509 68.263 68.868 -0.160 0.000 0.866 90 T HN 0.314 nan 8.240 nan 0.000 0.434 91 L N 0.283 121.298 121.223 -0.347 0.000 2.056 91 L HA -0.047 4.293 4.340 -0.000 0.000 0.207 91 L C 2.649 179.216 176.870 -0.505 0.000 1.078 91 L CA 1.284 55.777 54.840 -0.579 0.000 0.749 91 L CB -0.416 41.330 42.059 -0.521 0.000 0.901 91 L HN 0.187 nan 8.230 nan 0.000 0.433 92 K N 0.022 120.239 120.400 -0.306 0.000 2.063 92 K HA -0.222 4.098 4.320 -0.000 0.000 0.208 92 K C 1.931 178.557 176.600 0.042 0.000 1.048 92 K CA 1.828 57.980 56.287 -0.225 0.000 0.928 92 K CB -0.235 31.931 32.500 -0.556 0.000 0.713 92 K HN 0.173 nan 8.250 nan 0.000 0.442 93 N N 1.414 120.070 118.700 -0.074 0.000 2.120 93 N HA -0.204 4.536 4.740 -0.000 0.000 0.188 93 N C 1.589 177.070 175.510 -0.048 0.000 1.024 93 N CA 1.544 54.585 53.050 -0.015 0.000 0.852 93 N CB 0.020 38.459 38.487 -0.080 0.000 1.003 93 N HN 0.073 nan 8.380 nan 0.000 0.424 94 K N -1.157 119.078 120.400 -0.275 0.000 2.063 94 K HA -0.125 4.195 4.320 -0.000 0.000 0.208 94 K C 0.953 177.367 176.600 -0.309 0.000 1.048 94 K CA 1.384 57.428 56.287 -0.404 0.000 0.928 94 K CB -0.196 31.846 32.500 -0.763 0.000 0.713 94 K HN 0.180 nan 8.250 nan 0.000 0.442 95 F N -0.102 119.737 119.950 -0.185 0.000 2.754 95 F HA 0.091 4.618 4.527 -0.001 0.000 0.297 95 F C 0.902 176.460 175.800 -0.402 0.000 1.122 95 F CA -0.774 56.910 58.000 -0.527 0.000 1.400 95 F CB -0.502 37.889 39.000 -1.014 0.000 1.117 95 F HN 0.166 nan 8.300 nan 0.000 0.587 96 W N 4.384 125.652 121.300 -0.053 0.000 2.257 96 W HA 0.154 4.813 4.660 -0.002 0.000 0.337 96 W C -0.376 176.142 176.519 -0.002 0.000 1.321 96 W CA 0.601 57.931 57.345 -0.025 0.000 1.267 96 W CB 0.268 29.746 29.460 0.030 0.000 1.187 96 W HN 0.352 nan 8.180 nan 0.000 0.565 97 N N 2.017 120.023 118.700 -1.157 0.000 3.046 97 N HA 0.167 4.907 4.740 -0.000 0.000 0.243 97 N C -0.322 174.662 175.510 -0.877 0.000 1.452 97 N CA -0.743 51.895 53.050 -0.686 0.000 0.882 97 N CB 0.305 38.673 38.487 -0.200 0.000 1.425 97 N HN 0.207 nan 8.380 nan 0.000 0.517 98 N N -0.380 118.093 118.700 -0.378 0.000 2.459 98 N HA -0.014 4.726 4.740 -0.000 0.000 0.181 98 N C 0.554 175.910 175.510 -0.257 0.000 1.046 98 N CA 0.647 53.546 53.050 -0.251 0.000 0.904 98 N CB -0.298 38.151 38.487 -0.064 0.000 0.964 98 N HN 0.557 nan 8.380 nan 0.000 0.444 99 S N 0.843 116.408 115.700 -0.223 0.000 2.419 99 S HA 0.029 4.499 4.470 -0.000 0.000 0.233 99 S C 1.839 176.316 174.600 -0.204 0.000 1.016 99 S CA 0.496 58.602 58.200 -0.157 0.000 0.974 99 S CB -0.116 63.067 63.200 -0.027 0.000 0.786 99 S HN 0.332 nan 8.310 nan 0.000 0.492 100 L N 0.920 121.966 121.223 -0.295 0.000 2.551 100 L HA 0.027 4.366 4.340 -0.000 0.000 0.228 100 L C 1.986 178.743 176.870 -0.189 0.000 1.153 100 L CA 0.731 55.459 54.840 -0.187 0.000 0.851 100 L CB -0.452 41.299 42.059 -0.513 0.000 0.959 100 L HN 0.220 nan 8.230 nan 0.000 0.451 101 K N 0.256 120.510 120.400 -0.242 0.000 2.442 101 K HA -0.093 4.227 4.320 -0.000 0.000 0.198 101 K C 2.019 178.479 176.600 -0.234 0.000 1.042 101 K CA 0.601 56.840 56.287 -0.079 0.000 0.958 101 K CB -0.006 32.484 32.500 -0.017 0.000 0.766 101 K HN 0.333 nan 8.250 nan 0.000 0.474 102 R N -0.519 119.635 120.500 -0.576 0.000 2.115 102 R HA -0.095 4.244 4.340 -0.000 0.000 0.230 102 R C 1.285 177.109 176.300 -0.793 0.000 1.111 102 R CA 1.128 56.673 56.100 -0.924 0.000 0.976 102 R CB 0.087 29.284 30.300 -1.839 0.000 0.870 102 R HN 0.349 nan 8.270 nan 0.000 0.445 103 W N -0.620 120.690 121.300 0.017 0.000 2.741 103 W HA 0.378 5.039 4.660 0.002 0.000 0.317 103 W C -0.078 176.479 176.519 0.062 0.000 1.029 103 W CA -0.196 57.170 57.345 0.035 0.000 1.511 103 W CB 0.493 29.969 29.460 0.027 0.000 1.025 103 W HN -0.103 nan 8.180 nan 0.000 0.554 104 L N -0.003 121.370 121.223 0.250 0.000 2.424 104 L HA 0.310 4.650 4.340 -0.000 0.000 0.258 104 L C 1.082 178.106 176.870 0.257 0.000 0.995 104 L CA -0.738 54.255 54.840 0.254 0.000 0.821 104 L CB 2.607 44.844 42.059 0.298 0.000 1.383 104 L HN -0.327 nan 8.230 nan 0.000 0.410 105 L N 0.996 122.312 121.223 0.155 0.000 2.095 105 L HA 0.126 4.465 4.340 -0.000 0.000 0.204 105 L C 0.619 177.516 176.870 0.044 0.000 1.080 105 L CA 1.047 55.942 54.840 0.092 0.000 0.759 105 L CB -0.140 41.937 42.059 0.028 0.000 0.914 105 L HN 0.688 nan 8.230 nan 0.000 0.439 106 R N -3.200 117.153 120.500 -0.246 0.000 2.828 106 R HA 0.173 4.513 4.340 -0.000 0.000 0.280 106 R C -2.677 172.902 176.300 -1.203 0.000 1.020 106 R CA -1.144 54.482 56.100 -0.789 0.000 0.855 106 R CB 0.057 30.138 30.300 -0.364 0.000 1.278 106 R HN -0.419 nan 8.270 nan 0.000 0.495 107 P HA -0.120 nan 4.420 nan 0.000 0.219 107 P C 0.136 177.320 177.300 -0.193 0.000 1.146 107 P CA 1.306 63.970 63.100 -0.727 0.000 0.808 107 P CB 0.160 31.495 31.700 -0.607 0.000 0.779 108 E N -0.749 119.306 120.200 -0.242 0.000 2.489 108 E HA -0.011 4.339 4.350 -0.000 0.000 0.193 108 E C 0.523 177.090 176.600 -0.054 0.000 1.057 108 E CA -0.024 56.307 56.400 -0.114 0.000 0.866 108 E CB -0.766 28.863 29.700 -0.117 0.000 0.916 108 E HN 0.199 nan 8.360 nan 0.000 0.500 109 D N 1.542 121.918 120.400 -0.041 0.000 2.472 109 D HA -0.052 4.588 4.640 -0.000 0.000 0.248 109 D C -1.344 175.003 176.300 0.079 0.000 1.174 109 D CA -1.571 52.445 54.000 0.027 0.000 0.883 109 D CB 1.048 41.883 40.800 0.058 0.000 1.149 109 D HN -0.040 nan 8.370 nan 0.000 0.488 110 P HA -0.122 nan 4.420 nan 0.000 0.221 110 P C 0.590 177.936 177.300 0.077 0.000 1.145 110 P CA 0.675 63.801 63.100 0.045 0.000 0.795 110 P CB 0.351 32.067 31.700 0.026 0.000 0.775 111 N N -1.402 117.364 118.700 0.109 0.000 2.494 111 N HA -0.090 4.650 4.740 -0.000 0.000 0.182 111 N C 0.479 176.121 175.510 0.220 0.000 1.076 111 N CA 0.282 53.414 53.050 0.135 0.000 0.908 111 N CB -0.560 38.003 38.487 0.126 0.000 0.967 111 N HN 0.226 nan 8.380 nan 0.000 0.449 112 Y N 3.007 123.356 120.300 0.082 0.000 2.436 112 Y HA 0.292 4.843 4.550 0.001 0.000 0.336 112 Y C 0.061 176.017 175.900 0.094 0.000 1.049 112 Y CA -1.511 56.661 58.100 0.120 0.000 1.294 112 Y CB -0.049 38.489 38.460 0.131 0.000 1.179 112 Y HN -0.207 nan 8.280 nan 0.000 0.520 113 V N 5.298 125.392 119.914 0.301 0.000 3.141 113 V HA 0.673 4.793 4.120 -0.000 0.000 0.312 113 V C -1.087 175.111 176.094 0.173 0.000 1.157 113 V CA -1.446 60.899 62.300 0.074 0.000 1.041 113 V CB 2.217 34.089 31.823 0.080 0.000 1.071 113 V HN 0.619 nan 8.190 nan 0.000 0.441 114 L N 1.941 123.230 121.223 0.110 0.000 2.317 114 L HA 0.599 4.939 4.340 -0.000 0.000 0.281 114 L C -0.493 176.498 176.870 0.203 0.000 1.024 114 L CA -0.571 54.408 54.840 0.232 0.000 0.810 114 L CB 1.858 44.097 42.059 0.300 0.000 1.240 114 L HN 0.543 nan 8.230 nan 0.000 0.427 115 I N 3.278 123.957 120.570 0.182 0.000 2.325 115 I HA 0.204 4.374 4.170 -0.000 0.000 0.291 115 I C 0.142 176.330 176.117 0.119 0.000 1.019 115 I CA -0.234 61.136 61.300 0.118 0.000 1.302 115 I CB 1.079 39.114 38.000 0.058 0.000 1.401 115 I HN 0.521 nan 8.210 nan 0.000 0.485 116 K N 7.810 128.247 120.400 0.061 0.000 2.213 116 K HA 0.581 4.901 4.320 -0.000 0.000 0.270 116 K C -1.105 175.413 176.600 -0.136 0.000 1.002 116 K CA -0.472 55.725 56.287 -0.150 0.000 0.868 116 K CB 0.980 33.467 32.500 -0.021 0.000 1.093 116 K HN 0.554 nan 8.250 nan 0.000 0.454 117 I N 4.154 124.604 120.570 -0.200 0.000 2.382 117 I HA 0.139 4.309 4.170 -0.000 0.000 0.285 117 I C -0.337 175.734 176.117 -0.078 0.000 1.007 117 I CA -0.823 60.436 61.300 -0.069 0.000 1.142 117 I CB 1.450 39.456 38.000 0.011 0.000 1.289 117 I HN 0.573 nan 8.210 nan 0.000 0.453 118 N N 9.304 127.981 118.700 -0.038 0.000 2.500 118 N HA 0.299 5.039 4.740 -0.000 0.000 0.236 118 N C -2.589 172.921 175.510 -0.000 0.000 1.022 118 N CA -1.723 51.319 53.050 -0.013 0.000 0.935 118 N CB 1.254 39.742 38.487 0.001 0.000 1.147 118 N HN 0.232 nan 8.380 nan 0.000 0.512 119 P HA 0.184 nan 4.420 nan 0.000 0.275 119 P C -0.360 176.927 177.300 -0.023 0.000 1.227 119 P CA -0.085 63.008 63.100 -0.012 0.000 0.781 119 P CB 1.631 33.325 31.700 -0.010 0.000 0.906 120 D N 0.633 121.011 120.400 -0.037 0.000 2.338 120 D HA 0.045 4.684 4.640 -0.000 0.000 0.224 120 D C 0.123 176.371 176.300 -0.087 0.000 0.967 120 D CA 1.368 55.342 54.000 -0.045 0.000 0.896 120 D CB 0.336 41.119 40.800 -0.029 0.000 1.028 120 D HN 0.360 nan 8.370 nan 0.000 0.493 121 T N 0.925 115.402 114.554 -0.128 0.000 2.921 121 T HA 0.554 4.904 4.350 -0.000 0.000 0.297 121 T C -0.162 174.361 174.700 -0.295 0.000 1.013 121 T CA -0.480 61.469 62.100 -0.251 0.000 0.990 121 T CB 2.225 70.873 68.868 -0.366 0.000 1.023 121 T HN -0.141 nan 8.240 nan 0.000 0.447 122 I N 3.162 123.541 120.570 -0.318 0.000 2.389 122 I HA 0.398 4.568 4.170 -0.000 0.000 0.288 122 I C -1.079 174.883 176.117 -0.258 0.000 0.999 122 I CA -0.972 60.187 61.300 -0.234 0.000 1.129 122 I CB 1.318 39.217 38.000 -0.168 0.000 1.288 122 I HN 0.587 nan 8.210 nan 0.000 0.444 123 Y N 5.337 125.650 120.300 0.022 0.000 2.323 123 Y HA 0.312 4.861 4.550 -0.000 0.000 0.331 123 Y C -0.367 175.544 175.900 0.019 0.000 1.092 123 Y CA -0.430 57.704 58.100 0.057 0.000 1.150 123 Y CB 1.064 39.524 38.460 -0.001 0.000 1.200 123 Y HN 0.401 nan 8.280 nan 0.000 0.472 124 Y N 4.236 124.580 120.300 0.073 0.000 2.331 124 Y HA 0.612 5.161 4.550 -0.001 0.000 0.338 124 Y C -1.106 174.735 175.900 -0.099 0.000 0.976 124 Y CA -1.308 56.767 58.100 -0.042 0.000 1.137 124 Y CB 0.536 38.974 38.460 -0.037 0.000 1.172 124 Y HN 0.518 nan 8.280 nan 0.000 0.478 125 I N 7.342 127.372 120.570 -0.900 0.000 2.359 125 I HA 0.325 4.495 4.170 -0.000 0.000 0.284 125 I C -0.934 174.682 176.117 -0.836 0.000 1.018 125 I CA -0.189 60.635 61.300 -0.794 0.000 1.173 125 I CB 0.666 38.014 38.000 -1.086 0.000 1.326 125 I HN 0.726 nan 8.210 nan 0.000 0.462 134 E N 0.605 120.937 120.200 0.220 0.000 2.349 134 E HA 0.627 4.977 4.350 -0.000 0.000 0.262 134 E C -0.593 176.144 176.600 0.228 0.000 1.088 134 E CA -0.462 56.015 56.400 0.128 0.000 0.899 134 E CB 0.617 30.334 29.700 0.028 0.000 1.044 134 E HN 0.419 nan 8.360 nan 0.000 0.420 135 F N -0.554 119.392 119.950 -0.006 0.000 2.626 135 F HA 0.612 5.139 4.527 -0.000 0.000 0.311 135 F C -1.655 174.036 175.800 -0.183 0.000 1.088 135 F CA -1.563 56.349 58.000 -0.147 0.000 0.949 135 F CB 0.766 39.578 39.000 -0.313 0.000 1.322 135 F HN 0.235 nan 8.300 nan 0.000 0.461 136 L N 2.825 123.991 121.223 -0.096 0.000 2.341 136 L HA 0.633 4.973 4.340 -0.000 0.000 0.278 136 L C -0.762 176.055 176.870 -0.089 0.000 1.005 136 L CA -0.833 53.903 54.840 -0.173 0.000 0.818 136 L CB 1.734 43.613 42.059 -0.299 0.000 1.259 136 L HN 0.732 nan 8.230 nan 0.000 0.418 137 R N 5.519 125.995 120.500 -0.041 0.000 2.312 137 R HA 0.727 5.067 4.340 -0.000 0.000 0.311 137 R C -0.948 175.306 176.300 -0.077 0.000 1.004 137 R CA -0.505 55.574 56.100 -0.034 0.000 0.902 137 R CB 1.108 31.425 30.300 0.028 0.000 1.073 137 R HN 0.576 nan 8.270 nan 0.000 0.457 138 L N 0.000 121.177 121.223 -0.077 0.000 2.949 138 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 138 L CA 0.000 54.805 54.840 -0.058 0.000 0.813 138 L CB 0.000 42.016 42.059 -0.073 0.000 0.961 138 L HN 0.000 nan 8.230 nan 0.000 0.502