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 3cxq_1_A DATA FIRST_RESID 2 DATA SEQUENCE KPDETPMFDP SLLKEVDWSQ NTATFSPAIS PTHPGEGLVL RPLCTADLNR DATA SEQUENCE GFFKVLGQLT ETGVVSPEQF MKSFEHMKKS GDYYVTVVED VTLGQIVATA DATA SEQUENCE TLIIEHKFIH SCAKRGRVED VVVSDECRGK QLGKLLLSTL TLLSKKLNCY DATA SEQUENCE KITLECLPQN VGFYKKFGYT VSEENYMCRR FL 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 K HA 0.000 nan 4.320 nan 0.000 0.191 2 K C 0.000 176.574 176.600 -0.044 0.000 0.988 2 K CA 0.000 56.271 56.287 -0.026 0.000 0.838 2 K CB 0.000 32.487 32.500 -0.022 0.000 1.064 3 P HA 0.085 nan 4.420 nan 0.000 0.261 3 P C -1.135 176.123 177.300 -0.069 0.000 1.203 3 P CA 0.664 63.733 63.100 -0.052 0.000 0.767 3 P CB 0.673 32.370 31.700 -0.006 0.000 0.785 4 D N 0.779 121.113 120.400 -0.109 0.000 2.758 4 D HA 0.242 4.978 4.640 0.160 0.000 0.262 4 D C 0.337 176.574 176.300 -0.104 0.000 1.113 4 D CA -0.565 53.382 54.000 -0.089 0.000 1.114 4 D CB 0.574 41.328 40.800 -0.076 0.000 1.363 4 D HN 0.065 nan 8.370 nan 0.000 0.617 5 E N -0.921 119.233 120.200 -0.077 0.000 2.481 5 E HA 0.061 4.507 4.350 0.160 0.000 0.198 5 E C 0.179 176.742 176.600 -0.061 0.000 1.027 5 E CA 0.034 56.394 56.400 -0.067 0.000 0.900 5 E CB -0.030 29.641 29.700 -0.048 0.000 0.993 5 E HN 0.482 nan 8.360 nan 0.000 0.482 6 T N 4.161 118.677 114.554 -0.063 0.000 2.817 6 T HA 0.109 4.555 4.350 0.160 0.000 0.295 6 T C -2.360 172.347 174.700 0.011 0.000 0.958 6 T CA -1.530 60.552 62.100 -0.029 0.000 1.157 6 T CB 0.589 69.450 68.868 -0.013 0.000 0.898 6 T HN -0.101 nan 8.240 nan 0.000 0.536 7 P HA 0.061 nan 4.420 nan 0.000 0.272 7 P C 0.998 178.320 177.300 0.037 0.000 1.223 7 P CA -0.379 62.698 63.100 -0.038 0.000 0.784 7 P CB 0.606 32.198 31.700 -0.180 0.000 0.923 8 M N 2.159 121.770 119.600 0.017 0.000 2.213 8 M HA -0.059 4.518 4.480 0.160 0.000 0.263 8 M C -0.042 176.249 176.300 -0.015 0.000 1.062 8 M CA 1.855 57.094 55.300 -0.101 0.000 1.105 8 M CB -0.153 32.263 32.600 -0.306 0.000 1.385 8 M HN 0.412 nan 8.290 nan 0.000 0.417 9 F N -2.419 117.491 119.950 -0.066 0.000 2.685 9 F HA 0.485 5.110 4.527 0.163 0.000 0.315 9 F C -0.911 174.913 175.800 0.040 0.000 1.126 9 F CA -2.029 55.950 58.000 -0.036 0.000 0.950 9 F CB 0.020 38.983 39.000 -0.063 0.000 1.360 9 F HN -0.248 nan 8.300 nan 0.000 0.469 10 D N 2.349 122.921 120.400 0.286 0.000 2.389 10 D HA 0.239 4.976 4.640 0.160 0.000 0.263 10 D C -1.829 174.556 176.300 0.141 0.000 1.255 10 D CA -2.000 52.094 54.000 0.157 0.000 0.914 10 D CB 1.188 42.093 40.800 0.176 0.000 1.116 10 D HN 0.255 nan 8.370 nan 0.000 0.502 11 P HA -0.122 nan 4.420 nan 0.000 0.222 11 P C 1.227 178.552 177.300 0.040 0.000 1.147 11 P CA 0.874 63.939 63.100 -0.058 0.000 0.790 11 P CB 0.026 31.665 31.700 -0.103 0.000 0.780 12 S N -0.879 114.853 115.700 0.054 0.000 2.474 12 S HA -0.084 4.482 4.470 0.160 0.000 0.235 12 S C 1.855 176.502 174.600 0.078 0.000 0.997 12 S CA 0.675 58.905 58.200 0.050 0.000 0.949 12 S CB -1.573 61.652 63.200 0.041 0.000 0.766 12 S HN 0.084 nan 8.310 nan 0.000 0.517 13 L N 0.395 121.701 121.223 0.138 0.000 2.127 13 L HA -0.042 4.394 4.340 0.160 0.000 0.211 13 L C 2.401 179.342 176.870 0.118 0.000 1.089 13 L CA 1.189 56.112 54.840 0.139 0.000 0.757 13 L CB -0.512 41.673 42.059 0.210 0.000 0.899 13 L HN 0.365 nan 8.230 nan 0.000 0.434 14 L N -1.094 120.216 121.223 0.145 0.000 2.209 14 L HA -0.114 4.322 4.340 0.160 0.000 0.207 14 L C 2.408 179.293 176.870 0.024 0.000 1.094 14 L CA 0.694 55.591 54.840 0.095 0.000 0.790 14 L CB -0.276 41.850 42.059 0.112 0.000 0.932 14 L HN 0.080 nan 8.230 nan 0.000 0.447 15 K N 0.322 120.731 120.400 0.014 0.000 2.097 15 K HA -0.145 4.271 4.320 0.160 0.000 0.205 15 K C 1.898 178.508 176.600 0.018 0.000 1.050 15 K CA 0.898 57.179 56.287 -0.010 0.000 0.938 15 K CB -0.052 32.440 32.500 -0.014 0.000 0.718 15 K HN 0.001 nan 8.250 nan 0.000 0.442 16 E N 0.209 120.431 120.200 0.035 0.000 2.478 16 E HA -0.016 4.430 4.350 0.160 0.000 0.198 16 E C -0.557 176.076 176.600 0.054 0.000 1.046 16 E CA 0.085 56.510 56.400 0.042 0.000 0.870 16 E CB 0.178 29.901 29.700 0.040 0.000 0.818 16 E HN -0.094 nan 8.360 nan 0.000 0.527 17 V N 2.541 122.495 119.914 0.067 0.000 2.458 17 V HA -0.103 4.113 4.120 0.160 0.000 0.287 17 V C 0.279 176.463 176.094 0.151 0.000 1.009 17 V CA 0.113 62.475 62.300 0.103 0.000 1.091 17 V CB 0.455 32.357 31.823 0.132 0.000 0.960 17 V HN 0.142 nan 8.190 nan 0.000 0.476 18 D N 5.563 126.038 120.400 0.124 0.000 2.385 18 D HA -0.084 4.652 4.640 0.160 0.000 0.260 18 D C 0.730 177.144 176.300 0.190 0.000 1.326 18 D CA 0.075 54.151 54.000 0.127 0.000 1.023 18 D CB 0.085 40.923 40.800 0.063 0.000 1.083 18 D HN 0.750 nan 8.370 nan 0.000 0.517 19 W N 3.183 124.491 121.300 0.012 0.000 2.699 19 W HA -0.157 4.598 4.660 0.158 0.000 0.249 19 W C 1.502 178.038 176.519 0.028 0.000 1.280 19 W CA 0.825 58.182 57.345 0.019 0.000 1.345 19 W CB 0.277 29.742 29.460 0.008 0.000 1.128 19 W HN 0.458 nan 8.180 nan 0.000 0.642 20 S N -0.056 115.667 115.700 0.038 0.000 2.447 20 S HA -0.232 4.335 4.470 0.160 0.000 0.233 20 S C 1.350 175.875 174.600 -0.124 0.000 1.006 20 S CA 0.995 59.166 58.200 -0.049 0.000 0.957 20 S CB -0.509 62.693 63.200 0.005 0.000 0.773 20 S HN 0.448 nan 8.310 nan 0.000 0.507 21 Q N 1.193 120.920 119.800 -0.120 0.000 2.444 21 Q HA 0.190 4.626 4.340 0.160 0.000 0.206 21 Q C 0.179 176.044 176.000 -0.225 0.000 0.948 21 Q CA -0.178 55.546 55.803 -0.132 0.000 0.946 21 Q CB -0.260 28.434 28.738 -0.072 0.000 1.027 21 Q HN 0.700 nan 8.270 nan 0.000 0.513 22 N N 0.511 118.944 118.700 -0.443 0.000 2.492 22 N HA -0.038 4.798 4.740 0.160 0.000 0.262 22 N C 0.519 175.837 175.510 -0.320 0.000 1.202 22 N CA 0.630 53.327 53.050 -0.589 0.000 0.926 22 N CB 0.871 38.484 38.487 -1.456 0.000 1.078 22 N HN 0.005 nan 8.380 nan 0.000 0.454 23 T N -0.240 114.194 114.554 -0.200 0.000 3.004 23 T HA 0.416 4.863 4.350 0.160 0.000 0.266 23 T C 0.541 175.121 174.700 -0.200 0.000 0.986 23 T CA -0.211 61.789 62.100 -0.167 0.000 0.902 23 T CB -0.051 68.729 68.868 -0.147 0.000 1.118 23 T HN 0.534 nan 8.240 nan 0.000 0.522 24 A N 2.072 124.778 122.820 -0.190 0.000 2.407 24 A HA 0.558 4.974 4.320 0.160 0.000 0.248 24 A C 0.427 177.803 177.584 -0.345 0.000 1.082 24 A CA -0.320 51.497 52.037 -0.366 0.000 0.785 24 A CB -0.037 18.751 19.000 -0.354 0.000 1.020 24 A HN 0.367 nan 8.150 nan 0.000 0.489 25 T N 2.275 116.575 114.554 -0.423 0.000 2.749 25 T HA 0.504 4.950 4.350 0.160 0.000 0.295 25 T C -0.753 173.708 174.700 -0.398 0.000 0.936 25 T CA 0.463 62.405 62.100 -0.263 0.000 1.060 25 T CB -0.288 68.471 68.868 -0.182 0.000 0.904 25 T HN 0.320 nan 8.240 nan 0.000 0.500 26 F N 1.623 121.612 119.950 0.065 0.000 2.467 26 F HA 0.566 5.188 4.527 0.159 0.000 0.336 26 F C 0.630 176.476 175.800 0.076 0.000 1.123 26 F CA -0.792 57.270 58.000 0.103 0.000 0.964 26 F CB 2.059 41.166 39.000 0.178 0.000 1.136 26 F HN 0.456 nan 8.300 nan 0.000 0.447 27 S N 5.125 120.959 115.700 0.223 0.000 2.775 27 S HA 0.517 5.083 4.470 0.160 0.000 0.277 27 S C -2.598 172.082 174.600 0.134 0.000 1.156 27 S CA -1.247 57.040 58.200 0.146 0.000 1.081 27 S CB 0.637 63.886 63.200 0.082 0.000 1.054 27 S HN 0.389 nan 8.310 nan 0.000 0.482 28 P HA 0.305 nan 4.420 nan 0.000 0.272 28 P C -0.541 176.862 177.300 0.171 0.000 1.240 28 P CA -0.491 62.680 63.100 0.118 0.000 0.791 28 P CB 0.396 32.144 31.700 0.079 0.000 0.978 29 A N 2.348 125.257 122.820 0.148 0.000 2.484 29 A HA 0.403 4.820 4.320 0.160 0.000 0.268 29 A C 0.754 178.374 177.584 0.060 0.000 1.114 29 A CA -0.272 51.863 52.037 0.164 0.000 0.780 29 A CB -1.078 18.006 19.000 0.140 0.000 1.061 29 A HN 0.557 nan 8.150 nan 0.000 0.505 30 I N 0.316 120.856 120.570 -0.050 0.000 2.957 30 I HA 0.906 5.172 4.170 0.160 0.000 0.310 30 I C -0.050 175.805 176.117 -0.436 0.000 1.063 30 I CA -0.680 60.500 61.300 -0.200 0.000 1.033 30 I CB 2.502 40.399 38.000 -0.173 0.000 1.230 30 I HN 0.596 nan 8.210 nan 0.000 0.447 31 S N 1.563 116.942 115.700 -0.536 0.000 2.651 31 S HA 0.624 5.190 4.470 0.160 0.000 0.279 31 S C -2.547 171.545 174.600 -0.847 0.000 1.148 31 S CA -1.241 56.302 58.200 -1.096 0.000 0.837 31 S CB 1.751 64.448 63.200 -0.839 0.000 1.138 31 S HN 0.502 nan 8.310 nan 0.000 0.478 32 P HA -0.070 nan 4.420 nan 0.000 0.218 32 P C 1.505 178.595 177.300 -0.349 0.000 1.148 32 P CA 2.036 64.833 63.100 -0.506 0.000 0.822 32 P CB -0.364 31.095 31.700 -0.402 0.000 0.784 33 T N -5.027 109.312 114.554 -0.359 0.000 2.942 33 T HA -0.069 4.377 4.350 0.160 0.000 0.265 33 T C 0.534 174.891 174.700 -0.571 0.000 1.062 33 T CA 1.005 62.892 62.100 -0.354 0.000 1.139 33 T CB -0.817 67.906 68.868 -0.242 0.000 0.883 33 T HN 0.198 nan 8.240 nan 0.000 0.468 34 H N 1.709 120.647 119.070 -0.220 0.000 2.348 34 H HA 0.338 4.991 4.556 0.161 0.000 0.232 34 H C -2.065 173.154 175.328 -0.181 0.000 1.419 34 H CA -1.955 53.995 56.048 -0.162 0.000 1.416 34 H CB 1.278 30.966 29.762 -0.123 0.000 1.510 34 H HN 0.160 nan 8.280 nan 0.000 0.507 35 P HA 0.105 nan 4.420 nan 0.000 0.233 35 P C 0.536 177.810 177.300 -0.043 0.000 1.167 35 P CA 0.854 63.884 63.100 -0.117 0.000 0.770 35 P CB 1.008 32.643 31.700 -0.108 0.000 0.837 36 G N -0.640 108.153 108.800 -0.011 0.000 2.326 36 G HA2 -0.076 3.980 3.960 0.160 0.000 0.413 36 G HA3 -0.076 3.980 3.960 0.160 0.000 0.413 36 G C -1.339 173.572 174.900 0.018 0.000 1.444 36 G CA -0.855 44.254 45.100 0.015 0.000 1.002 36 G HN -0.089 nan 8.290 nan 0.000 0.649 37 E N 0.335 120.549 120.200 0.024 0.000 2.868 37 E HA 0.264 4.710 4.350 0.160 0.000 0.246 37 E C 1.476 178.085 176.600 0.014 0.000 0.962 37 E CA 1.945 58.357 56.400 0.021 0.000 0.955 37 E CB 0.068 29.781 29.700 0.021 0.000 0.903 37 E HN 2.176 nan 8.360 nan 0.000 0.524 38 G N 3.755 112.560 108.800 0.010 0.000 2.225 38 G HA2 -0.278 3.778 3.960 0.160 0.000 0.267 38 G HA3 -0.278 3.778 3.960 0.160 0.000 0.267 38 G C 0.145 175.044 174.900 -0.001 0.000 1.024 38 G CA 0.495 45.597 45.100 0.004 0.000 0.784 38 G HN 0.415 nan 8.290 nan 0.000 0.507 39 L N -0.890 120.329 121.223 -0.007 0.000 2.354 39 L HA 0.790 5.226 4.340 0.160 0.000 0.269 39 L C -0.010 176.839 176.870 -0.035 0.000 1.005 39 L CA -1.390 53.442 54.840 -0.013 0.000 0.819 39 L CB 2.351 44.406 42.059 -0.006 0.000 1.311 39 L HN -0.079 nan 8.230 nan 0.000 0.423 40 V N 3.151 123.045 119.914 -0.034 0.000 2.588 40 V HA 0.381 4.597 4.120 0.160 0.000 0.304 40 V C -0.716 175.353 176.094 -0.042 0.000 1.042 40 V CA -0.555 61.713 62.300 -0.053 0.000 0.877 40 V CB 2.423 34.217 31.823 -0.049 0.000 0.996 40 V HN 0.418 nan 8.190 nan 0.000 0.425 41 L N 7.146 128.332 121.223 -0.062 0.000 2.265 41 L HA 0.809 5.246 4.340 0.160 0.000 0.289 41 L C -0.064 176.786 176.870 -0.035 0.000 1.033 41 L CA 0.171 54.988 54.840 -0.039 0.000 0.814 41 L CB 0.488 42.507 42.059 -0.066 0.000 1.203 41 L HN 0.885 nan 8.230 nan 0.000 0.423 42 R N 3.536 124.028 120.500 -0.014 0.000 2.733 42 R HA 0.741 5.177 4.340 0.160 0.000 0.272 42 R C -2.964 173.289 176.300 -0.079 0.000 1.029 42 R CA -1.961 54.104 56.100 -0.059 0.000 0.888 42 R CB 0.397 30.648 30.300 -0.080 0.000 1.251 42 R HN 0.215 nan 8.270 nan 0.000 0.464 43 P HA 0.026 nan 4.420 nan 0.000 0.269 43 P C -0.660 176.560 177.300 -0.133 0.000 1.215 43 P CA -0.506 62.344 63.100 -0.417 0.000 0.780 43 P CB 0.417 31.489 31.700 -1.046 0.000 0.898 44 L N 4.195 125.413 121.223 -0.009 0.000 2.485 44 L HA 0.173 4.610 4.340 0.160 0.000 0.275 44 L C -0.118 176.875 176.870 0.205 0.000 1.207 44 L CA 0.437 55.314 54.840 0.062 0.000 0.855 44 L CB -0.374 41.706 42.059 0.036 0.000 1.114 44 L HN 0.594 nan 8.230 nan 0.000 0.485 45 C N 1.375 120.735 119.300 0.101 0.000 2.719 45 C HA 0.618 5.174 4.460 0.160 0.000 0.327 45 C C 1.749 176.574 174.990 -0.275 0.000 1.238 45 C CA 0.061 59.052 59.018 -0.046 0.000 1.727 45 C CB 1.030 28.724 27.740 -0.076 0.000 2.256 45 C HN 0.960 nan 8.230 nan 0.000 0.489 46 T N -0.809 113.331 114.554 -0.690 0.000 2.929 46 T HA -0.091 4.355 4.350 0.160 0.000 0.271 46 T C 1.691 176.381 174.700 -0.016 0.000 1.085 46 T CA 1.618 63.489 62.100 -0.382 0.000 1.125 46 T CB -0.587 67.965 68.868 -0.526 0.000 0.874 46 T HN 1.306 nan 8.240 nan 0.000 0.494 47 A N 1.843 124.610 122.820 -0.088 0.000 2.172 47 A HA -0.033 4.384 4.320 0.160 0.000 0.216 47 A C 1.997 179.562 177.584 -0.031 0.000 1.154 47 A CA 1.145 53.155 52.037 -0.045 0.000 0.701 47 A CB -0.507 18.462 19.000 -0.051 0.000 0.789 47 A HN 0.427 nan 8.150 nan 0.000 0.465 48 D N -0.470 119.911 120.400 -0.032 0.000 2.312 48 D HA -0.088 4.648 4.640 0.160 0.000 0.211 48 D C 1.662 177.938 176.300 -0.041 0.000 0.964 48 D CA 0.515 54.499 54.000 -0.025 0.000 0.877 48 D CB -0.156 40.617 40.800 -0.045 0.000 0.924 48 D HN 0.413 nan 8.370 nan 0.000 0.515 49 L N 1.086 122.216 121.223 -0.155 0.000 2.129 49 L HA -0.183 4.253 4.340 0.160 0.000 0.212 49 L C 0.758 177.594 176.870 -0.057 0.000 1.087 49 L CA 1.753 56.448 54.840 -0.242 0.000 0.757 49 L CB -0.415 41.413 42.059 -0.386 0.000 0.896 49 L HN -0.068 nan 8.230 nan 0.000 0.434 50 N N -1.331 117.350 118.700 -0.031 0.000 2.235 50 N HA 0.158 4.994 4.740 0.160 0.000 0.209 50 N C 0.334 175.849 175.510 0.008 0.000 1.122 50 N CA -0.062 52.983 53.050 -0.009 0.000 0.845 50 N CB 0.248 38.727 38.487 -0.013 0.000 1.004 50 N HN 0.222 nan 8.380 nan 0.000 0.499 51 R N 0.203 120.718 120.500 0.024 0.000 2.652 51 R HA 0.221 4.658 4.340 0.160 0.000 0.372 51 R C 0.340 176.678 176.300 0.064 0.000 1.104 51 R CA -0.134 55.989 56.100 0.037 0.000 1.072 51 R CB 0.720 31.041 30.300 0.035 0.000 1.367 51 R HN 0.126 nan 8.270 nan 0.000 0.577 52 G N 1.574 110.418 108.800 0.072 0.000 2.246 52 G HA2 -0.337 3.719 3.960 0.160 0.000 0.273 52 G HA3 -0.337 3.719 3.960 0.160 0.000 0.273 52 G C 0.343 175.302 174.900 0.097 0.000 1.055 52 G CA 0.304 45.450 45.100 0.077 0.000 0.851 52 G HN 0.477 nan 8.290 nan 0.000 0.500 53 F N 0.184 120.112 119.950 -0.037 0.000 2.075 53 F HA 0.134 4.756 4.527 0.158 0.000 0.297 53 F C 2.245 177.950 175.800 -0.157 0.000 1.113 53 F CA 2.025 59.952 58.000 -0.122 0.000 1.218 53 F CB -0.309 38.557 39.000 -0.223 0.000 0.984 53 F HN 0.174 nan 8.300 nan 0.000 0.472 54 F N 0.824 120.682 119.950 -0.154 0.000 2.365 54 F HA -0.076 4.547 4.527 0.159 0.000 0.300 54 F C 2.432 178.131 175.800 -0.167 0.000 1.090 54 F CA 1.440 59.308 58.000 -0.219 0.000 1.408 54 F CB -0.692 38.262 39.000 -0.077 0.000 1.060 54 F HN -0.040 nan 8.300 nan 0.000 0.534 55 K N 0.403 120.828 120.400 0.041 0.000 2.097 55 K HA -0.132 4.284 4.320 0.160 0.000 0.206 55 K C 1.920 178.489 176.600 -0.052 0.000 1.049 55 K CA 1.333 57.623 56.287 0.005 0.000 0.933 55 K CB -0.138 32.372 32.500 0.016 0.000 0.717 55 K HN 0.110 nan 8.250 nan 0.000 0.442 56 V N 1.489 121.333 119.914 -0.117 0.000 2.283 56 V HA -0.230 3.986 4.120 0.160 0.000 0.243 56 V C 2.341 178.324 176.094 -0.185 0.000 1.039 56 V CA 1.455 63.673 62.300 -0.138 0.000 1.016 56 V CB -0.399 31.337 31.823 -0.145 0.000 0.650 56 V HN 0.342 nan 8.190 nan 0.000 0.449 57 L N 0.615 121.633 121.223 -0.342 0.000 2.042 57 L HA -0.164 4.272 4.340 0.160 0.000 0.210 57 L C 2.555 179.353 176.870 -0.119 0.000 1.076 57 L CA 1.963 56.619 54.840 -0.306 0.000 0.749 57 L CB -1.068 40.682 42.059 -0.515 0.000 0.893 57 L HN 0.523 nan 8.230 nan 0.000 0.432 58 G N -1.227 107.537 108.800 -0.060 0.000 2.501 58 G HA2 -0.252 3.804 3.960 0.160 0.000 0.220 58 G HA3 -0.252 3.804 3.960 0.160 0.000 0.220 58 G C 1.383 176.275 174.900 -0.013 0.000 1.114 58 G CA 0.260 45.359 45.100 -0.002 0.000 0.757 58 G HN 0.482 nan 8.290 nan 0.000 0.559 59 Q N -0.962 118.818 119.800 -0.032 0.000 2.297 59 Q HA 0.096 4.532 4.340 0.160 0.000 0.204 59 Q C 2.295 178.281 176.000 -0.023 0.000 0.962 59 Q CA 0.492 56.280 55.803 -0.026 0.000 0.879 59 Q CB -0.027 28.692 28.738 -0.031 0.000 0.947 59 Q HN 0.492 nan 8.270 nan 0.000 0.462 60 L N -0.776 120.430 121.223 -0.028 0.000 2.145 60 L HA 0.099 4.536 4.340 0.160 0.000 0.201 60 L C 0.880 177.748 176.870 -0.002 0.000 1.075 60 L CA 1.333 56.163 54.840 -0.017 0.000 0.773 60 L CB 0.530 42.576 42.059 -0.022 0.000 0.936 60 L HN 0.034 nan 8.230 nan 0.000 0.451 61 T N -2.047 112.510 114.554 0.004 0.000 2.665 61 T HA 0.253 4.699 4.350 0.160 0.000 0.303 61 T C -1.454 173.262 174.700 0.026 0.000 1.334 61 T CA -0.770 61.341 62.100 0.018 0.000 1.011 61 T CB 0.811 69.695 68.868 0.028 0.000 1.573 61 T HN 0.162 nan 8.240 nan 0.000 0.492 62 E N 1.347 121.567 120.200 0.035 0.000 2.316 62 E HA 0.258 4.704 4.350 0.160 0.000 0.275 62 E C 0.675 177.316 176.600 0.069 0.000 1.029 62 E CA 0.139 56.564 56.400 0.042 0.000 0.871 62 E CB 1.207 30.927 29.700 0.034 0.000 1.022 62 E HN 0.701 nan 8.360 nan 0.000 0.418 63 T N 0.091 114.696 114.554 0.085 0.000 3.022 63 T HA 0.257 4.703 4.350 0.160 0.000 0.250 63 T C 1.100 175.844 174.700 0.073 0.000 1.060 63 T CA 0.237 62.423 62.100 0.144 0.000 1.013 63 T CB 0.237 69.279 68.868 0.290 0.000 0.982 63 T HN 0.713 nan 8.240 nan 0.000 0.508 64 G N 1.271 110.090 108.800 0.032 0.000 2.575 64 G HA2 -0.200 3.856 3.960 0.160 0.000 0.267 64 G HA3 -0.200 3.856 3.960 0.160 0.000 0.267 64 G C -0.422 174.451 174.900 -0.045 0.000 1.264 64 G CA -0.268 44.833 45.100 0.002 0.000 0.935 64 G HN 0.862 nan 8.290 nan 0.000 0.568 65 V N 0.416 120.300 119.914 -0.049 0.000 2.370 65 V HA 0.542 4.758 4.120 0.160 0.000 0.279 65 V C 0.425 176.458 176.094 -0.102 0.000 1.029 65 V CA -0.411 61.841 62.300 -0.080 0.000 0.870 65 V CB 1.225 33.018 31.823 -0.050 0.000 0.984 65 V HN 0.856 nan 8.190 nan 0.000 0.451 66 V N 4.554 124.355 119.914 -0.188 0.000 2.444 66 V HA 0.462 4.678 4.120 0.160 0.000 0.294 66 V C 0.310 176.315 176.094 -0.148 0.000 1.022 66 V CA -0.539 61.641 62.300 -0.199 0.000 0.850 66 V CB 2.137 33.679 31.823 -0.467 0.000 0.992 66 V HN 0.968 nan 8.190 nan 0.000 0.426 67 S N 4.984 120.651 115.700 -0.054 0.000 2.592 67 S HA 0.396 4.962 4.470 0.160 0.000 0.271 67 S C -1.728 172.889 174.600 0.028 0.000 1.326 67 S CA -1.006 57.181 58.200 -0.021 0.000 1.024 67 S CB 1.404 64.604 63.200 0.000 0.000 0.921 67 S HN 0.502 nan 8.310 nan 0.000 0.527 68 P HA -0.130 nan 4.420 nan 0.000 0.215 68 P C 1.841 179.227 177.300 0.144 0.000 1.153 68 P CA 1.653 64.814 63.100 0.102 0.000 0.853 68 P CB -0.243 31.489 31.700 0.054 0.000 0.788 69 E N -0.279 119.970 120.200 0.081 0.000 2.106 69 E HA -0.256 4.190 4.350 0.160 0.000 0.192 69 E C 2.182 178.827 176.600 0.076 0.000 0.984 69 E CA 1.143 57.581 56.400 0.065 0.000 0.806 69 E CB -1.793 27.928 29.700 0.034 0.000 0.750 69 E HN 0.372 nan 8.360 nan 0.000 0.458 70 Q N -0.773 119.079 119.800 0.086 0.000 2.061 70 Q HA -0.152 4.284 4.340 0.160 0.000 0.204 70 Q C 2.088 178.187 176.000 0.165 0.000 0.984 70 Q CA 2.167 58.029 55.803 0.099 0.000 0.846 70 Q CB -0.396 28.393 28.738 0.085 0.000 0.902 70 Q HN 0.586 nan 8.270 nan 0.000 0.421 71 F N 0.261 120.266 119.950 0.091 0.000 2.134 71 F HA -0.165 4.464 4.527 0.171 0.000 0.299 71 F C 1.921 177.817 175.800 0.159 0.000 1.097 71 F CA 1.504 59.615 58.000 0.185 0.000 1.264 71 F CB -0.097 39.047 39.000 0.240 0.000 1.001 71 F HN 0.059 nan 8.300 nan 0.000 0.479 72 M N 0.003 119.588 119.600 -0.025 0.000 2.254 72 M HA -0.133 4.443 4.480 0.160 0.000 0.265 72 M C 2.288 178.550 176.300 -0.064 0.000 1.066 72 M CA 1.439 56.652 55.300 -0.144 0.000 1.123 72 M CB -0.389 32.191 32.600 -0.033 0.000 1.388 72 M HN 0.133 nan 8.290 nan 0.000 0.425 73 K N 0.255 120.646 120.400 -0.014 0.000 2.026 73 K HA -0.120 4.296 4.320 0.160 0.000 0.208 73 K C 1.924 178.519 176.600 -0.010 0.000 1.048 73 K CA 1.780 58.066 56.287 -0.001 0.000 0.929 73 K CB 0.039 32.544 32.500 0.007 0.000 0.713 73 K HN 0.116 nan 8.250 nan 0.000 0.439 74 S N 0.461 116.143 115.700 -0.030 0.000 2.356 74 S HA -0.136 4.431 4.470 0.160 0.000 0.223 74 S C 1.526 176.055 174.600 -0.118 0.000 1.032 74 S CA 1.357 59.524 58.200 -0.055 0.000 1.005 74 S CB -0.464 62.732 63.200 -0.007 0.000 0.867 74 S HN 0.421 nan 8.310 nan 0.000 0.449 75 F N 2.305 122.037 119.950 -0.364 0.000 2.069 75 F HA -0.194 4.444 4.527 0.184 0.000 0.298 75 F C 2.349 177.992 175.800 -0.262 0.000 1.113 75 F CA 1.764 59.517 58.000 -0.412 0.000 1.214 75 F CB -0.207 38.410 39.000 -0.638 0.000 0.978 75 F HN 0.085 nan 8.300 nan 0.000 0.474 76 E N -0.687 119.585 120.200 0.120 0.000 2.110 76 E HA -0.262 4.184 4.350 0.160 0.000 0.193 76 E C 1.958 178.527 176.600 -0.051 0.000 0.988 76 E CA 1.648 58.090 56.400 0.070 0.000 0.804 76 E CB -0.461 29.280 29.700 0.068 0.000 0.745 76 E HN 0.654 nan 8.360 nan 0.000 0.458 77 H N -0.768 118.216 119.070 -0.144 0.000 2.387 77 H HA -0.011 4.653 4.556 0.180 0.000 0.299 77 H C 1.782 176.947 175.328 -0.271 0.000 1.090 77 H CA 1.826 57.773 56.048 -0.168 0.000 1.332 77 H CB 0.048 29.719 29.762 -0.152 0.000 1.386 77 H HN 0.131 nan 8.280 nan 0.000 0.516 78 M N -0.139 119.186 119.600 -0.459 0.000 2.156 78 M HA -0.102 4.474 4.480 0.160 0.000 0.264 78 M C 2.449 178.496 176.300 -0.421 0.000 1.067 78 M CA 1.452 56.325 55.300 -0.713 0.000 1.131 78 M CB -0.047 32.050 32.600 -0.839 0.000 1.368 78 M HN 0.211 nan 8.290 nan 0.000 0.416 79 K N 0.877 121.026 120.400 -0.419 0.000 2.026 79 K HA -0.196 4.221 4.320 0.160 0.000 0.208 79 K C 2.088 178.579 176.600 -0.182 0.000 1.048 79 K CA 1.410 57.523 56.287 -0.290 0.000 0.929 79 K CB -0.049 32.319 32.500 -0.220 0.000 0.713 79 K HN 0.141 nan 8.250 nan 0.000 0.439 80 K N 0.576 120.865 120.400 -0.185 0.000 2.097 80 K HA -0.114 4.302 4.320 0.160 0.000 0.206 80 K C 2.076 178.585 176.600 -0.153 0.000 1.049 80 K CA 1.716 57.917 56.287 -0.143 0.000 0.933 80 K CB -0.092 32.326 32.500 -0.137 0.000 0.717 80 K HN 0.270 nan 8.250 nan 0.000 0.442 81 S N -0.893 114.678 115.700 -0.215 0.000 2.423 81 S HA -0.032 4.534 4.470 0.160 0.000 0.231 81 S C 1.615 176.177 174.600 -0.062 0.000 1.014 81 S CA 1.169 59.286 58.200 -0.138 0.000 0.965 81 S CB -0.356 62.783 63.200 -0.102 0.000 0.785 81 S HN 0.557 nan 8.310 nan 0.000 0.495 82 G N 1.106 109.862 108.800 -0.073 0.000 2.212 82 G HA2 -0.273 3.783 3.960 0.160 0.000 0.266 82 G HA3 -0.273 3.783 3.960 0.160 0.000 0.266 82 G C 0.426 175.292 174.900 -0.057 0.000 0.978 82 G CA 0.541 45.605 45.100 -0.060 0.000 0.632 82 G HN 0.559 nan 8.290 nan 0.000 0.537 83 D N -0.728 119.664 120.400 -0.013 0.000 2.350 83 D HA 0.261 4.997 4.640 0.160 0.000 0.213 83 D C 0.260 176.426 176.300 -0.223 0.000 1.031 83 D CA 0.306 54.295 54.000 -0.019 0.000 0.861 83 D CB 0.090 40.854 40.800 -0.061 0.000 0.926 83 D HN 0.538 nan 8.370 nan 0.000 0.520 84 Y N -0.334 119.743 120.300 -0.371 0.000 2.335 84 Y HA 0.320 4.852 4.550 -0.030 0.000 0.338 84 Y C -0.499 175.004 175.900 -0.661 0.000 0.977 84 Y CA -0.936 56.971 58.100 -0.321 0.000 1.114 84 Y CB 1.171 39.490 38.460 -0.235 0.000 1.182 84 Y HN -0.176 nan 8.280 nan 0.000 0.463 85 Y N 2.147 122.402 120.300 -0.074 0.000 2.553 85 Y HA 0.345 4.991 4.550 0.161 0.000 0.369 85 Y C -0.446 175.504 175.900 0.084 0.000 0.964 85 Y CA -0.996 56.937 58.100 -0.278 0.000 1.156 85 Y CB 0.526 38.568 38.460 -0.697 0.000 1.218 85 Y HN 0.280 nan 8.280 nan 0.000 0.630 86 V N 1.803 121.890 119.914 0.287 0.000 2.421 86 V HA 0.105 4.321 4.120 0.160 0.000 0.271 86 V C 0.370 176.675 176.094 0.351 0.000 1.031 86 V CA 0.260 62.720 62.300 0.266 0.000 1.032 86 V CB 0.041 31.954 31.823 0.150 0.000 1.009 86 V HN 0.516 nan 8.190 nan 0.000 0.477 87 T N 5.191 119.933 114.554 0.315 0.000 2.807 87 T HA 0.647 5.094 4.350 0.160 0.000 0.279 87 T C -0.183 174.639 174.700 0.204 0.000 0.993 87 T CA -0.472 61.800 62.100 0.288 0.000 0.970 87 T CB 1.686 70.731 68.868 0.295 0.000 0.950 87 T HN 0.667 nan 8.240 nan 0.000 0.441 88 V N 0.568 120.575 119.914 0.155 0.000 2.960 88 V HA 0.909 5.125 4.120 0.160 0.000 0.315 88 V C -0.680 175.468 176.094 0.090 0.000 1.087 88 V CA -0.989 61.398 62.300 0.144 0.000 0.982 88 V CB 1.908 33.831 31.823 0.166 0.000 1.039 88 V HN 0.590 nan 8.190 nan 0.000 0.437 89 V N 2.106 122.069 119.914 0.081 0.000 2.384 89 V HA 0.520 4.736 4.120 0.160 0.000 0.287 89 V C -0.062 176.059 176.094 0.045 0.000 1.020 89 V CA -0.288 62.041 62.300 0.048 0.000 0.850 89 V CB 1.205 33.053 31.823 0.042 0.000 0.987 89 V HN 1.060 nan 8.190 nan 0.000 0.436 90 E N 3.203 123.419 120.200 0.026 0.000 2.166 90 E HA 0.201 4.647 4.350 0.160 0.000 0.275 90 E C -0.962 175.646 176.600 0.013 0.000 0.941 90 E CA -0.630 55.784 56.400 0.023 0.000 0.784 90 E CB 1.281 30.989 29.700 0.014 0.000 1.115 90 E HN 0.739 nan 8.360 nan 0.000 0.399 91 D N 4.772 125.182 120.400 0.016 0.000 2.374 91 D HA 0.013 4.750 4.640 0.160 0.000 0.240 91 D C 1.179 177.484 176.300 0.007 0.000 1.229 91 D CA -0.163 53.844 54.000 0.011 0.000 0.895 91 D CB 1.123 41.931 40.800 0.014 0.000 1.046 91 D HN 0.351 nan 8.370 nan 0.000 0.498 92 V N 1.918 121.832 119.914 0.001 0.000 3.141 92 V HA -0.112 4.104 4.120 0.160 0.000 0.265 92 V C 1.912 178.005 176.094 -0.001 0.000 1.126 92 V CA 1.072 63.370 62.300 -0.002 0.000 1.141 92 V CB -0.905 30.913 31.823 -0.009 0.000 0.743 92 V HN 0.387 nan 8.190 nan 0.000 0.492 93 T N 1.326 115.881 114.554 0.002 0.000 2.857 93 T HA 0.140 4.586 4.350 0.160 0.000 0.266 93 T C 1.671 176.374 174.700 0.004 0.000 1.048 93 T CA 1.740 63.841 62.100 0.003 0.000 1.139 93 T CB -0.218 68.653 68.868 0.005 0.000 0.874 93 T HN 0.477 nan 8.240 nan 0.000 0.455 94 L N -0.082 121.144 121.223 0.006 0.000 2.590 94 L HA 0.377 4.813 4.340 0.160 0.000 0.227 94 L C 1.704 178.578 176.870 0.007 0.000 1.099 94 L CA 0.106 54.950 54.840 0.007 0.000 0.872 94 L CB -0.191 41.873 42.059 0.009 0.000 1.088 94 L HN 0.397 nan 8.230 nan 0.000 0.479 95 G N 0.798 109.602 108.800 0.007 0.000 2.246 95 G HA2 -0.219 3.838 3.960 0.160 0.000 0.273 95 G HA3 -0.219 3.838 3.960 0.160 0.000 0.273 95 G C -0.029 174.879 174.900 0.014 0.000 1.055 95 G CA -0.005 45.099 45.100 0.007 0.000 0.851 95 G HN 0.329 nan 8.290 nan 0.000 0.500 96 Q N -0.582 119.230 119.800 0.019 0.000 2.372 96 Q HA 0.459 4.895 4.340 0.160 0.000 0.273 96 Q C 0.427 176.450 176.000 0.038 0.000 1.078 96 Q CA -0.964 54.856 55.803 0.028 0.000 0.806 96 Q CB 1.968 30.720 28.738 0.023 0.000 1.332 96 Q HN 0.243 nan 8.270 nan 0.000 0.435 97 I N 2.532 123.138 120.570 0.059 0.000 2.648 97 I HA -0.046 4.220 4.170 0.160 0.000 0.284 97 I C 1.444 177.591 176.117 0.050 0.000 1.153 97 I CA 0.471 61.818 61.300 0.078 0.000 1.426 97 I CB 0.364 38.453 38.000 0.149 0.000 1.381 97 I HN 0.543 nan 8.210 nan 0.000 0.571 98 V N 2.183 122.125 119.914 0.047 0.000 3.548 98 V HA 0.710 4.926 4.120 0.160 0.000 0.279 98 V C 0.383 176.495 176.094 0.030 0.000 1.446 98 V CA 0.313 62.632 62.300 0.031 0.000 1.023 98 V CB 0.373 32.214 31.823 0.029 0.000 0.820 98 V HN 0.811 nan 8.190 nan 0.000 0.438 99 A N -0.617 122.231 122.820 0.047 0.000 2.594 99 A HA 0.808 5.224 4.320 0.160 0.000 0.296 99 A C -0.660 176.972 177.584 0.081 0.000 1.061 99 A CA 0.260 52.327 52.037 0.050 0.000 0.689 99 A CB 1.762 20.798 19.000 0.060 0.000 1.280 99 A HN 0.367 nan 8.150 nan 0.000 0.406 100 T N -0.503 114.096 114.554 0.074 0.000 2.868 100 T HA 0.875 5.321 4.350 0.160 0.000 0.306 100 T C -1.269 173.498 174.700 0.111 0.000 1.224 100 T CA 0.387 62.564 62.100 0.129 0.000 1.012 100 T CB 1.523 70.493 68.868 0.171 0.000 1.221 100 T HN 2.470 nan 8.240 nan 0.000 0.499 101 A N 1.880 124.787 122.820 0.146 0.000 2.594 101 A HA 0.692 5.108 4.320 0.160 0.000 0.296 101 A C -0.815 176.859 177.584 0.150 0.000 1.061 101 A CA -0.711 51.399 52.037 0.123 0.000 0.689 101 A CB 1.598 20.659 19.000 0.102 0.000 1.280 101 A HN 0.748 nan 8.150 nan 0.000 0.406 102 T N 1.834 116.463 114.554 0.126 0.000 2.807 102 T HA 0.554 5.001 4.350 0.160 0.000 0.279 102 T C -0.791 173.957 174.700 0.081 0.000 0.993 102 T CA -0.296 61.884 62.100 0.134 0.000 0.970 102 T CB 1.199 70.159 68.868 0.153 0.000 0.950 102 T HN 0.955 nan 8.240 nan 0.000 0.441 103 L N 4.482 125.753 121.223 0.080 0.000 2.272 103 L HA 0.685 5.121 4.340 0.160 0.000 0.289 103 L C -1.309 175.582 176.870 0.034 0.000 1.032 103 L CA -0.450 54.402 54.840 0.021 0.000 0.810 103 L CB 0.289 42.315 42.059 -0.055 0.000 1.205 103 L HN 0.534 nan 8.230 nan 0.000 0.422 104 I N 6.167 126.702 120.570 -0.058 0.000 2.377 104 I HA 0.406 4.672 4.170 0.160 0.000 0.293 104 I C -0.305 175.731 176.117 -0.135 0.000 0.987 104 I CA -0.260 60.933 61.300 -0.178 0.000 1.185 104 I CB 1.463 39.303 38.000 -0.267 0.000 1.341 104 I HN 0.399 nan 8.210 nan 0.000 0.455 105 I N 5.208 125.706 120.570 -0.119 0.000 2.392 105 I HA 0.365 4.631 4.170 0.160 0.000 0.295 105 I C 0.063 176.121 176.117 -0.099 0.000 0.985 105 I CA -0.394 60.842 61.300 -0.105 0.000 1.221 105 I CB 1.324 39.299 38.000 -0.043 0.000 1.366 105 I HN 0.663 nan 8.210 nan 0.000 0.467 106 E N 5.221 125.351 120.200 -0.116 0.000 2.218 106 E HA 0.346 4.792 4.350 0.160 0.000 0.263 106 E C -1.269 175.277 176.600 -0.090 0.000 0.879 106 E CA -0.689 55.683 56.400 -0.047 0.000 0.762 106 E CB 1.092 30.767 29.700 -0.042 0.000 1.166 106 E HN 0.515 nan 8.360 nan 0.000 0.415 107 H N 3.061 122.085 119.070 -0.078 0.000 2.580 107 H HA 0.315 4.954 4.556 0.138 0.000 0.322 107 H C -0.115 175.099 175.328 -0.190 0.000 1.082 107 H CA -0.149 55.832 56.048 -0.112 0.000 1.383 107 H CB 0.864 30.545 29.762 -0.134 0.000 1.450 107 H HN 0.252 nan 8.280 nan 0.000 0.505 108 K N 2.088 122.425 120.400 -0.104 0.000 2.346 108 K HA 0.278 4.694 4.320 0.160 0.000 0.238 108 K C -0.212 176.198 176.600 -0.317 0.000 1.039 108 K CA -0.712 55.460 56.287 -0.191 0.000 0.861 108 K CB 1.067 33.563 32.500 -0.005 0.000 1.278 108 K HN 0.355 nan 8.250 nan 0.000 0.460 109 F N 0.589 120.555 119.950 0.027 0.000 2.505 109 F HA 0.188 4.824 4.527 0.181 0.000 0.289 109 F C 1.387 177.155 175.800 -0.054 0.000 1.101 109 F CA -0.475 57.523 58.000 -0.003 0.000 1.446 109 F CB -0.229 38.767 39.000 -0.006 0.000 1.123 109 F HN 0.444 nan 8.300 nan 0.000 0.564 110 I N -1.282 119.322 120.570 0.057 0.000 3.112 110 I HA -0.025 4.241 4.170 0.160 0.000 0.284 110 I C 0.523 176.509 176.117 -0.219 0.000 1.227 110 I CA -0.329 60.871 61.300 -0.167 0.000 1.369 110 I CB -0.041 37.777 38.000 -0.303 0.000 1.376 110 I HN 0.278 nan 8.210 nan 0.000 0.608 111 H N 2.001 120.978 119.070 -0.155 0.000 2.604 111 H HA -0.183 4.467 4.556 0.158 0.000 0.321 111 H C 0.799 176.040 175.328 -0.144 0.000 1.132 111 H CA 0.834 56.746 56.048 -0.228 0.000 1.129 111 H CB -1.769 27.679 29.762 -0.524 0.000 1.526 111 H HN 0.958 nan 8.280 nan 0.000 0.415 112 S N -1.390 114.306 115.700 -0.005 0.000 3.711 112 S HA -0.247 4.320 4.470 0.160 0.000 0.374 112 S C 0.672 175.298 174.600 0.043 0.000 0.969 112 S CA 0.772 58.985 58.200 0.021 0.000 1.198 112 S CB -1.839 61.371 63.200 0.016 0.000 0.903 112 S HN 1.012 nan 8.310 nan 0.000 0.493 113 C N -0.949 118.394 119.300 0.072 0.000 3.896 113 C HA -0.005 4.551 4.460 0.160 0.000 0.300 113 C C 1.245 176.259 174.990 0.039 0.000 1.322 113 C CA 0.433 59.505 59.018 0.090 0.000 2.130 113 C CB -2.851 24.975 27.740 0.143 0.000 1.363 113 C HN 1.355 nan 8.230 nan 0.000 0.642 114 A N 1.071 123.897 122.820 0.012 0.000 2.246 114 A HA 0.756 5.173 4.320 0.160 0.000 0.291 114 A C 0.134 177.737 177.584 0.031 0.000 1.103 114 A CA -0.281 51.769 52.037 0.020 0.000 0.844 114 A CB 0.619 19.587 19.000 -0.054 0.000 1.136 114 A HN 0.653 nan 8.150 nan 0.000 0.500 115 K N -0.150 120.277 120.400 0.045 0.000 2.259 115 K HA 0.541 4.957 4.320 0.160 0.000 0.252 115 K C -0.839 175.778 176.600 0.028 0.000 0.936 115 K CA -0.710 55.522 56.287 -0.092 0.000 0.810 115 K CB 2.117 34.452 32.500 -0.275 0.000 1.143 115 K HN 0.780 nan 8.250 nan 0.000 0.427 116 R N -0.538 119.924 120.500 -0.065 0.000 2.740 116 R HA 0.609 5.046 4.340 0.160 0.000 0.282 116 R C -0.276 175.926 176.300 -0.163 0.000 0.969 116 R CA -0.768 55.233 56.100 -0.164 0.000 0.918 116 R CB 1.189 31.381 30.300 -0.180 0.000 1.175 116 R HN 0.605 nan 8.270 nan 0.000 0.464 117 G N 1.401 110.095 108.800 -0.177 0.000 2.462 117 G HA2 0.666 4.722 3.960 0.160 0.000 0.319 117 G HA3 0.666 4.722 3.960 0.160 0.000 0.319 117 G C -0.910 173.929 174.900 -0.102 0.000 1.171 117 G CA -1.121 43.896 45.100 -0.137 0.000 0.920 117 G HN 0.470 nan 8.290 nan 0.000 0.499 118 R N -0.366 120.084 120.500 -0.083 0.000 2.651 118 R HA 0.460 4.896 4.340 0.160 0.000 0.278 118 R C -1.525 174.743 176.300 -0.053 0.000 1.010 118 R CA -0.785 55.275 56.100 -0.068 0.000 0.896 118 R CB 2.710 32.968 30.300 -0.071 0.000 1.211 118 R HN 0.335 nan 8.270 nan 0.000 0.456 119 V N 2.830 122.706 119.914 -0.064 0.000 2.370 119 V HA 0.369 4.586 4.120 0.160 0.000 0.279 119 V C -0.065 175.993 176.094 -0.060 0.000 1.029 119 V CA -0.456 61.810 62.300 -0.056 0.000 0.870 119 V CB 1.427 33.199 31.823 -0.086 0.000 0.984 119 V HN 0.639 nan 8.190 nan 0.000 0.451 120 E N 2.219 122.413 120.200 -0.009 0.000 2.367 120 E HA 0.340 4.786 4.350 0.160 0.000 0.273 120 E C -0.887 175.737 176.600 0.041 0.000 0.903 120 E CA -0.635 55.771 56.400 0.010 0.000 0.764 120 E CB 1.920 31.642 29.700 0.036 0.000 1.252 120 E HN 0.740 nan 8.360 nan 0.000 0.446 121 D N 0.231 120.653 120.400 0.037 0.000 2.697 121 D HA -0.134 4.602 4.640 0.160 0.000 0.238 121 D C -0.366 175.959 176.300 0.042 0.000 1.152 121 D CA 0.611 54.637 54.000 0.044 0.000 0.666 121 D CB -1.487 39.356 40.800 0.070 0.000 1.037 121 D HN 0.037 nan 8.370 nan 0.000 0.423 122 V N 0.339 120.276 119.914 0.039 0.000 2.432 122 V HA 0.539 4.756 4.120 0.160 0.000 0.275 122 V C 0.672 176.781 176.094 0.024 0.000 1.043 122 V CA -0.497 61.833 62.300 0.049 0.000 0.925 122 V CB 1.961 33.832 31.823 0.080 0.000 0.985 122 V HN 0.188 nan 8.190 nan 0.000 0.466 123 V N 6.063 125.984 119.914 0.012 0.000 2.924 123 V HA 0.601 4.817 4.120 0.160 0.000 0.300 123 V C -1.125 174.966 176.094 -0.005 0.000 1.227 123 V CA -0.311 61.982 62.300 -0.012 0.000 0.954 123 V CB 2.596 34.395 31.823 -0.040 0.000 1.055 123 V HN 0.568 nan 8.190 nan 0.000 0.429 124 V N 5.092 125.002 119.914 -0.006 0.000 2.417 124 V HA 0.503 4.719 4.120 0.160 0.000 0.291 124 V C 0.642 176.732 176.094 -0.006 0.000 1.024 124 V CA -0.325 61.978 62.300 0.006 0.000 0.861 124 V CB 1.740 33.574 31.823 0.018 0.000 0.985 124 V HN 1.010 nan 8.190 nan 0.000 0.436 125 S N 2.303 118.001 115.700 -0.004 0.000 2.558 125 S HA -0.059 4.507 4.470 0.160 0.000 0.293 125 S C 1.212 175.810 174.600 -0.003 0.000 1.292 125 S CA 0.169 58.364 58.200 -0.007 0.000 1.063 125 S CB 0.283 63.482 63.200 -0.002 0.000 0.831 125 S HN 0.965 nan 8.310 nan 0.000 0.499 126 D N 1.824 122.220 120.400 -0.007 0.000 2.149 126 D HA -0.164 4.572 4.640 0.160 0.000 0.198 126 D C 1.936 178.237 176.300 0.001 0.000 0.990 126 D CA 1.580 55.577 54.000 -0.006 0.000 0.839 126 D CB 0.029 40.824 40.800 -0.007 0.000 0.948 126 D HN 0.752 nan 8.370 nan 0.000 0.460 127 E N -0.342 119.860 120.200 0.003 0.000 2.478 127 E HA -0.090 4.356 4.350 0.160 0.000 0.198 127 E C 0.870 177.478 176.600 0.012 0.000 1.046 127 E CA 0.321 56.725 56.400 0.007 0.000 0.870 127 E CB -0.554 29.150 29.700 0.007 0.000 0.818 127 E HN 0.331 nan 8.360 nan 0.000 0.527 128 C N 1.588 120.897 119.300 0.014 0.000 2.780 128 C HA 0.336 4.892 4.460 0.160 0.000 0.287 128 C C 0.784 175.791 174.990 0.027 0.000 1.288 128 C CA -0.652 58.380 59.018 0.023 0.000 1.713 128 C CB -1.378 26.378 27.740 0.027 0.000 1.955 128 C HN 0.228 nan 8.230 nan 0.000 0.613 129 R N 0.689 121.200 120.500 0.018 0.000 2.537 129 R HA 0.316 4.752 4.340 0.160 0.000 0.281 129 R C 1.398 177.716 176.300 0.029 0.000 0.988 129 R CA 1.443 57.554 56.100 0.018 0.000 1.077 129 R CB -0.068 30.235 30.300 0.006 0.000 0.932 129 R HN 0.590 nan 8.270 nan 0.000 0.409 130 G N 2.290 111.115 108.800 0.040 0.000 2.176 130 G HA2 -0.284 3.772 3.960 0.160 0.000 0.232 130 G HA3 -0.284 3.772 3.960 0.160 0.000 0.232 130 G C 0.603 175.545 174.900 0.070 0.000 0.986 130 G CA 0.064 45.194 45.100 0.050 0.000 0.643 130 G HN 0.599 nan 8.290 nan 0.000 0.522 131 K N 0.219 120.666 120.400 0.078 0.000 2.374 131 K HA 0.237 4.654 4.320 0.160 0.000 0.196 131 K C 1.266 177.952 176.600 0.142 0.000 1.023 131 K CA 0.463 56.805 56.287 0.093 0.000 1.103 131 K CB 0.168 32.710 32.500 0.070 0.000 0.848 131 K HN 0.554 nan 8.250 nan 0.000 0.528 132 Q N -0.158 119.744 119.800 0.169 0.000 2.494 132 Q HA -0.212 4.224 4.340 0.160 0.000 0.266 132 Q C 0.741 176.929 176.000 0.313 0.000 1.053 132 Q CA 0.359 56.322 55.803 0.267 0.000 1.029 132 Q CB -2.182 26.790 28.738 0.389 0.000 1.423 132 Q HN 0.370 nan 8.270 nan 0.000 0.516 133 L N -1.285 120.062 121.223 0.207 0.000 2.156 133 L HA -0.042 4.394 4.340 0.160 0.000 0.208 133 L C 2.359 179.351 176.870 0.203 0.000 1.095 133 L CA 1.380 56.327 54.840 0.178 0.000 0.770 133 L CB -0.462 41.662 42.059 0.109 0.000 0.914 133 L HN 0.454 nan 8.230 nan 0.000 0.439 134 G N 0.045 108.968 108.800 0.204 0.000 2.402 134 G HA2 -0.252 3.804 3.960 0.160 0.000 0.216 134 G HA3 -0.252 3.804 3.960 0.160 0.000 0.216 134 G C 1.691 176.827 174.900 0.392 0.000 1.162 134 G CA 0.510 45.747 45.100 0.228 0.000 0.777 134 G HN 0.223 nan 8.290 nan 0.000 0.539 135 K N -0.384 120.327 120.400 0.519 0.000 2.026 135 K HA -0.047 4.369 4.320 0.160 0.000 0.208 135 K C 2.435 179.387 176.600 0.586 0.000 1.048 135 K CA 1.229 57.861 56.287 0.576 0.000 0.929 135 K CB -0.284 32.451 32.500 0.391 0.000 0.713 135 K HN 0.244 nan 8.250 nan 0.000 0.439 136 L N 1.490 123.093 121.223 0.635 0.000 2.046 136 L HA -0.155 4.281 4.340 0.160 0.000 0.208 136 L C 1.978 179.012 176.870 0.273 0.000 1.077 136 L CA 1.505 56.638 54.840 0.487 0.000 0.747 136 L CB -0.301 41.877 42.059 0.200 0.000 0.896 136 L HN 0.220 nan 8.230 nan 0.000 0.432 137 L N -1.631 119.702 121.223 0.183 0.000 2.056 137 L HA -0.206 4.230 4.340 0.160 0.000 0.207 137 L C 2.434 179.326 176.870 0.036 0.000 1.078 137 L CA 0.582 55.487 54.840 0.108 0.000 0.749 137 L CB -0.588 41.534 42.059 0.106 0.000 0.901 137 L HN 0.293 nan 8.230 nan 0.000 0.433 138 L N -0.689 120.480 121.223 -0.090 0.000 2.017 138 L HA -0.208 4.228 4.340 0.160 0.000 0.208 138 L C 2.780 179.394 176.870 -0.426 0.000 1.073 138 L CA 1.834 56.434 54.840 -0.399 0.000 0.745 138 L CB -1.036 40.437 42.059 -0.977 0.000 0.894 138 L HN 0.273 nan 8.230 nan 0.000 0.432 139 S N -1.200 114.318 115.700 -0.303 0.000 2.356 139 S HA -0.175 4.391 4.470 0.160 0.000 0.223 139 S C 1.945 176.699 174.600 0.256 0.000 1.032 139 S CA 2.002 60.276 58.200 0.124 0.000 1.005 139 S CB -0.053 63.455 63.200 0.512 0.000 0.867 139 S HN 0.507 nan 8.310 nan 0.000 0.449 140 T N 3.023 117.773 114.554 0.326 0.000 2.652 140 T HA -0.024 4.422 4.350 0.160 0.000 0.267 140 T C 1.770 176.546 174.700 0.125 0.000 1.039 140 T CA 1.631 63.892 62.100 0.268 0.000 1.153 140 T CB -0.481 68.468 68.868 0.136 0.000 0.863 140 T HN 0.329 nan 8.240 nan 0.000 0.428 141 L N 0.599 121.861 121.223 0.065 0.000 2.093 141 L HA -0.089 4.348 4.340 0.160 0.000 0.208 141 L C 2.924 179.788 176.870 -0.010 0.000 1.085 141 L CA 1.102 55.946 54.840 0.008 0.000 0.755 141 L CB -1.146 40.920 42.059 0.011 0.000 0.904 141 L HN 0.301 nan 8.230 nan 0.000 0.435 142 T N 0.519 115.088 114.554 0.024 0.000 2.708 142 T HA -0.156 4.290 4.350 0.160 0.000 0.266 142 T C 1.979 176.666 174.700 -0.022 0.000 1.037 142 T CA 1.267 63.380 62.100 0.023 0.000 1.146 142 T CB -0.206 68.706 68.868 0.074 0.000 0.865 142 T HN 0.205 nan 8.240 nan 0.000 0.435 143 L N 0.318 121.552 121.223 0.018 0.000 2.141 143 L HA 0.005 4.441 4.340 0.160 0.000 0.209 143 L C 2.417 179.278 176.870 -0.017 0.000 1.094 143 L CA 0.484 55.333 54.840 0.014 0.000 0.763 143 L CB -0.509 41.601 42.059 0.086 0.000 0.908 143 L HN 0.222 nan 8.230 nan 0.000 0.437 144 L N 0.189 121.393 121.223 -0.033 0.000 2.017 144 L HA -0.218 4.219 4.340 0.160 0.000 0.208 144 L C 2.854 179.611 176.870 -0.188 0.000 1.073 144 L CA 2.243 57.014 54.840 -0.116 0.000 0.745 144 L CB -0.614 41.344 42.059 -0.168 0.000 0.894 144 L HN 0.362 nan 8.230 nan 0.000 0.432 145 S N -0.901 114.690 115.700 -0.182 0.000 2.382 145 S HA -0.304 4.262 4.470 0.160 0.000 0.228 145 S C 2.165 176.674 174.600 -0.152 0.000 1.027 145 S CA 1.511 59.593 58.200 -0.197 0.000 0.991 145 S CB -0.699 62.401 63.200 -0.167 0.000 0.823 145 S HN 0.584 nan 8.310 nan 0.000 0.469 146 K N 1.505 121.835 120.400 -0.116 0.000 2.057 146 K HA -0.116 4.300 4.320 0.160 0.000 0.207 146 K C 2.412 178.966 176.600 -0.077 0.000 1.049 146 K CA 1.478 57.710 56.287 -0.092 0.000 0.931 146 K CB -0.284 32.169 32.500 -0.078 0.000 0.714 146 K HN 0.460 nan 8.250 nan 0.000 0.440 147 K N 0.688 121.043 120.400 -0.075 0.000 2.103 147 K HA -0.105 4.311 4.320 0.160 0.000 0.207 147 K C 1.587 178.139 176.600 -0.080 0.000 1.048 147 K CA 1.203 57.453 56.287 -0.063 0.000 0.930 147 K CB -0.024 32.444 32.500 -0.053 0.000 0.716 147 K HN 0.220 nan 8.250 nan 0.000 0.444 148 L N 0.996 122.142 121.223 -0.128 0.000 2.645 148 L HA 0.076 4.512 4.340 0.160 0.000 0.235 148 L C -0.353 176.457 176.870 -0.100 0.000 1.150 148 L CA 0.220 54.979 54.840 -0.136 0.000 0.911 148 L CB -0.646 41.269 42.059 -0.240 0.000 1.077 148 L HN 0.364 nan 8.230 nan 0.000 0.438 149 N N -2.463 116.192 118.700 -0.076 0.000 2.776 149 N HA -0.168 4.668 4.740 0.160 0.000 0.250 149 N C 0.039 175.524 175.510 -0.043 0.000 1.112 149 N CA 0.110 53.131 53.050 -0.048 0.000 0.733 149 N CB -1.660 36.810 38.487 -0.027 0.000 1.097 149 N HN 0.294 nan 8.380 nan 0.000 0.558 150 C N 0.753 120.007 119.300 -0.077 0.000 2.662 150 C HA 0.080 4.636 4.460 0.160 0.000 0.420 150 C C 2.148 177.124 174.990 -0.023 0.000 1.314 150 C CA -0.101 58.874 59.018 -0.071 0.000 1.963 150 C CB -0.870 26.780 27.740 -0.150 0.000 2.686 150 C HN 0.538 nan 8.230 nan 0.000 0.609 151 Y N 1.486 121.722 120.300 -0.106 0.000 2.475 151 Y HA 0.200 4.843 4.550 0.155 0.000 0.289 151 Y C 0.678 176.504 175.900 -0.123 0.000 1.121 151 Y CA 0.389 58.418 58.100 -0.118 0.000 1.257 151 Y CB -0.185 38.189 38.460 -0.144 0.000 1.026 151 Y HN 0.712 nan 8.280 nan 0.000 0.555 152 K N 0.177 120.188 120.400 -0.648 0.000 2.579 152 K HA 0.577 4.993 4.320 0.160 0.000 0.284 152 K C -2.124 174.243 176.600 -0.388 0.000 0.990 152 K CA -0.986 54.982 56.287 -0.531 0.000 0.880 152 K CB 1.957 34.061 32.500 -0.660 0.000 1.488 152 K HN 0.214 nan 8.250 nan 0.000 0.425 153 I N 1.361 121.779 120.570 -0.253 0.000 2.686 153 I HA 0.507 4.774 4.170 0.160 0.000 0.295 153 I C -1.381 174.755 176.117 0.032 0.000 1.114 153 I CA -0.242 60.989 61.300 -0.116 0.000 1.038 153 I CB 2.488 40.452 38.000 -0.060 0.000 1.238 153 I HN 0.981 nan 8.210 nan 0.000 0.420 154 T N 4.851 119.429 114.554 0.039 0.000 2.916 154 T HA 0.866 5.312 4.350 0.160 0.000 0.292 154 T C -0.779 173.883 174.700 -0.064 0.000 1.064 154 T CA -0.706 61.416 62.100 0.036 0.000 1.011 154 T CB 1.958 70.795 68.868 -0.052 0.000 1.152 154 T HN 0.686 nan 8.240 nan 0.000 0.510 155 L N -2.155 118.945 121.223 -0.205 0.000 2.720 155 L HA 0.986 5.422 4.340 0.160 0.000 0.261 155 L C -1.613 175.006 176.870 -0.418 0.000 1.046 155 L CA -1.216 53.414 54.840 -0.350 0.000 0.886 155 L CB 1.091 42.834 42.059 -0.526 0.000 1.493 155 L HN 0.629 nan 8.230 nan 0.000 0.407 156 E N 0.070 119.995 120.200 -0.459 0.000 2.256 156 E HA 0.828 5.275 4.350 0.160 0.000 0.267 156 E C -1.011 175.370 176.600 -0.366 0.000 0.892 156 E CA -0.294 55.823 56.400 -0.473 0.000 0.775 156 E CB 2.093 31.353 29.700 -0.733 0.000 1.207 156 E HN 1.026 nan 8.360 nan 0.000 0.420 157 C N 0.180 119.322 119.300 -0.263 0.000 3.311 157 C HA 0.598 5.154 4.460 0.160 0.000 0.325 157 C C -0.653 174.315 174.990 -0.036 0.000 1.352 157 C CA -1.223 57.712 59.018 -0.138 0.000 1.308 157 C CB -0.129 27.522 27.740 -0.147 0.000 1.619 157 C HN 0.772 nan 8.230 nan 0.000 0.469 158 L N 2.009 123.242 121.223 0.015 0.000 2.461 158 L HA 0.246 4.682 4.340 0.160 0.000 0.272 158 L C -1.158 175.740 176.870 0.046 0.000 1.197 158 L CA -0.977 53.882 54.840 0.032 0.000 0.836 158 L CB 0.537 42.616 42.059 0.033 0.000 1.105 158 L HN 0.559 nan 8.230 nan 0.000 0.477 159 P HA -0.242 nan 4.420 nan 0.000 0.216 159 P C 1.180 178.513 177.300 0.056 0.000 1.154 159 P CA 1.361 64.488 63.100 0.045 0.000 0.865 159 P CB 0.027 31.747 31.700 0.033 0.000 0.789 160 Q N -1.056 118.772 119.800 0.046 0.000 2.325 160 Q HA -0.181 4.255 4.340 0.160 0.000 0.211 160 Q C 1.011 177.047 176.000 0.061 0.000 0.988 160 Q CA 1.318 57.146 55.803 0.042 0.000 0.887 160 Q CB -0.907 27.847 28.738 0.027 0.000 0.915 160 Q HN 0.347 nan 8.270 nan 0.000 0.440 161 N N -0.323 118.437 118.700 0.100 0.000 2.205 161 N HA 0.097 4.933 4.740 0.160 0.000 0.201 161 N C 1.207 176.898 175.510 0.302 0.000 1.128 161 N CA 0.088 53.236 53.050 0.163 0.000 0.867 161 N CB 0.731 39.325 38.487 0.177 0.000 0.996 161 N HN 0.036 nan 8.380 nan 0.000 0.503 162 V N 0.976 121.023 119.914 0.223 0.000 2.282 162 V HA -0.209 4.008 4.120 0.160 0.000 0.249 162 V C 2.497 178.718 176.094 0.212 0.000 1.057 162 V CA 2.356 64.794 62.300 0.230 0.000 1.032 162 V CB -1.069 30.825 31.823 0.119 0.000 0.645 162 V HN 0.339 nan 8.190 nan 0.000 0.447 163 G N -1.019 107.858 108.800 0.129 0.000 2.469 163 G HA2 -0.358 3.698 3.960 0.160 0.000 0.220 163 G HA3 -0.358 3.698 3.960 0.160 0.000 0.220 163 G C 1.542 176.455 174.900 0.022 0.000 1.136 163 G CA 1.153 46.289 45.100 0.060 0.000 0.759 163 G HN 0.535 nan 8.290 nan 0.000 0.562 164 F N 0.393 120.277 119.950 -0.110 0.000 2.134 164 F HA -0.017 4.605 4.527 0.158 0.000 0.299 164 F C 2.280 177.895 175.800 -0.308 0.000 1.097 164 F CA 1.154 58.992 58.000 -0.269 0.000 1.264 164 F CB -0.060 38.715 39.000 -0.376 0.000 1.001 164 F HN 0.193 nan 8.300 nan 0.000 0.479 165 Y N 0.249 120.586 120.300 0.062 0.000 2.475 165 Y HA 0.059 4.706 4.550 0.162 0.000 0.289 165 Y C 2.188 178.146 175.900 0.096 0.000 1.121 165 Y CA 0.716 58.889 58.100 0.122 0.000 1.257 165 Y CB -0.565 37.955 38.460 0.099 0.000 1.026 165 Y HN -0.041 nan 8.280 nan 0.000 0.555 166 K N 0.051 120.509 120.400 0.097 0.000 2.211 166 K HA -0.159 4.258 4.320 0.160 0.000 0.204 166 K C 2.070 178.584 176.600 -0.143 0.000 1.047 166 K CA 1.195 57.498 56.287 0.026 0.000 0.935 166 K CB -0.047 32.451 32.500 -0.004 0.000 0.728 166 K HN 0.033 nan 8.250 nan 0.000 0.452 167 K N -0.045 120.097 120.400 -0.430 0.000 2.283 167 K HA -0.060 4.356 4.320 0.160 0.000 0.202 167 K C 1.399 177.605 176.600 -0.657 0.000 1.048 167 K CA 1.004 56.898 56.287 -0.655 0.000 0.948 167 K CB -0.311 31.594 32.500 -0.993 0.000 0.742 167 K HN 0.268 nan 8.250 nan 0.000 0.458 168 F N -0.833 119.075 119.950 -0.070 0.000 2.664 168 F HA 0.415 5.041 4.527 0.164 0.000 0.303 168 F C 1.649 177.402 175.800 -0.079 0.000 1.092 168 F CA -0.026 57.962 58.000 -0.020 0.000 1.305 168 F CB 0.157 39.237 39.000 0.133 0.000 1.054 168 F HN 0.234 nan 8.300 nan 0.000 0.565 169 G N -0.866 107.947 108.800 0.021 0.000 2.179 169 G HA2 -0.277 3.779 3.960 0.160 0.000 0.220 169 G HA3 -0.277 3.779 3.960 0.160 0.000 0.220 169 G C -0.084 174.742 174.900 -0.123 0.000 0.990 169 G CA -0.681 44.363 45.100 -0.093 0.000 0.646 169 G HN 0.298 nan 8.290 nan 0.000 0.517 170 Y N 1.996 122.327 120.300 0.052 0.000 2.346 170 Y HA 0.505 5.149 4.550 0.157 0.000 0.330 170 Y C 1.317 177.230 175.900 0.021 0.000 1.178 170 Y CA 0.721 58.847 58.100 0.043 0.000 1.331 170 Y CB 1.231 39.749 38.460 0.096 0.000 1.253 170 Y HN 0.285 nan 8.280 nan 0.000 0.529 171 T N -1.520 113.123 114.554 0.148 0.000 2.916 171 T HA 0.603 5.050 4.350 0.160 0.000 0.292 171 T C -0.845 173.901 174.700 0.078 0.000 1.055 171 T CA -1.106 61.046 62.100 0.087 0.000 1.009 171 T CB 1.125 70.014 68.868 0.035 0.000 1.118 171 T HN 0.297 nan 8.240 nan 0.000 0.497 172 V N 2.492 122.438 119.914 0.054 0.000 2.529 172 V HA 0.293 4.509 4.120 0.160 0.000 0.292 172 V C 1.101 177.212 176.094 0.028 0.000 1.028 172 V CA -0.246 62.076 62.300 0.036 0.000 1.074 172 V CB 0.790 32.632 31.823 0.032 0.000 0.958 172 V HN 1.087 nan 8.190 nan 0.000 0.481 173 S N 3.196 118.909 115.700 0.022 0.000 2.603 173 S HA 0.141 4.707 4.470 0.160 0.000 0.268 173 S C 1.141 175.755 174.600 0.024 0.000 1.317 173 S CA -0.544 57.669 58.200 0.021 0.000 1.012 173 S CB 0.805 64.016 63.200 0.018 0.000 0.926 173 S HN 0.801 nan 8.310 nan 0.000 0.539 174 E N 1.344 121.559 120.200 0.025 0.000 2.371 174 E HA 0.038 4.484 4.350 0.160 0.000 0.194 174 E C -0.057 176.561 176.600 0.031 0.000 1.012 174 E CA 0.451 56.866 56.400 0.026 0.000 0.860 174 E CB 0.069 29.783 29.700 0.024 0.000 0.811 174 E HN 0.672 nan 8.360 nan 0.000 0.502 175 E N 1.772 121.993 120.200 0.036 0.000 2.313 175 E HA 0.124 4.570 4.350 0.160 0.000 0.276 175 E C -0.044 176.590 176.600 0.057 0.000 1.031 175 E CA -0.360 56.068 56.400 0.045 0.000 0.857 175 E CB 0.581 30.311 29.700 0.051 0.000 1.040 175 E HN -0.052 nan 8.360 nan 0.000 0.408 176 N N 1.850 120.586 118.700 0.060 0.000 2.520 176 N HA 0.020 4.856 4.740 0.160 0.000 0.273 176 N C -0.978 174.609 175.510 0.128 0.000 1.155 176 N CA -0.061 53.035 53.050 0.076 0.000 0.967 176 N CB 0.416 38.931 38.487 0.045 0.000 1.092 176 N HN 0.403 nan 8.380 nan 0.000 0.457 177 Y N 2.851 123.144 120.300 -0.010 0.000 2.393 177 Y HA 0.251 4.895 4.550 0.156 0.000 0.338 177 Y C -0.140 175.749 175.900 -0.018 0.000 1.029 177 Y CA -0.057 58.034 58.100 -0.016 0.000 1.239 177 Y CB 0.284 38.730 38.460 -0.023 0.000 1.170 177 Y HN 0.381 nan 8.280 nan 0.000 0.515 178 M N 5.836 125.263 119.600 -0.288 0.000 2.602 178 M HA 0.497 5.073 4.480 0.160 0.000 0.312 178 M C -1.356 174.663 176.300 -0.468 0.000 1.181 178 M CA -0.756 54.357 55.300 -0.312 0.000 0.910 178 M CB 2.131 34.647 32.600 -0.140 0.000 1.723 178 M HN 0.748 nan 8.290 nan 0.000 0.459 179 C N 1.843 120.924 119.300 -0.365 0.000 2.985 179 C HA 0.670 5.226 4.460 0.160 0.000 0.332 179 C C -1.343 173.488 174.990 -0.265 0.000 1.164 179 C CA -0.584 58.223 59.018 -0.353 0.000 1.347 179 C CB 2.181 29.677 27.740 -0.406 0.000 1.764 179 C HN 1.043 nan 8.230 nan 0.000 0.489 180 R N 4.099 124.414 120.500 -0.307 0.000 2.476 180 R HA 0.571 5.007 4.340 0.160 0.000 0.305 180 R C -0.763 175.211 176.300 -0.542 0.000 0.965 180 R CA -0.473 55.398 56.100 -0.382 0.000 0.867 180 R CB 0.890 30.945 30.300 -0.407 0.000 1.176 180 R HN 0.841 nan 8.270 nan 0.000 0.447 181 R N 3.799 124.074 120.500 -0.374 0.000 2.254 181 R HA 0.235 4.671 4.340 0.160 0.000 0.318 181 R C -0.744 175.389 176.300 -0.278 0.000 1.031 181 R CA -0.367 55.550 56.100 -0.305 0.000 0.905 181 R CB 0.722 30.943 30.300 -0.131 0.000 1.050 181 R HN 0.314 nan 8.270 nan 0.000 0.456 182 F N 3.005 122.955 119.950 -0.001 0.000 2.399 182 F HA 0.239 4.859 4.527 0.155 0.000 0.342 182 F C 0.802 176.604 175.800 0.003 0.000 1.106 182 F CA -0.279 57.721 58.000 0.001 0.000 1.196 182 F CB 0.401 39.404 39.000 0.004 0.000 1.163 182 F HN 0.211 nan 8.300 nan 0.000 0.547 183 L N 0.000 121.347 121.223 0.207 0.000 2.949 183 L HA 0.000 4.436 4.340 0.160 0.000 0.249 183 L CA 0.000 54.907 54.840 0.111 0.000 0.813 183 L CB 0.000 42.103 42.059 0.073 0.000 0.961 183 L HN 0.000 nan 8.230 nan 0.000 0.502