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 2b8k_1_D DATA FIRST_RESID 4 DATA SEQUENCE STSTFQTRRR RLKKVEEEEN AATLQLGQEF QLKQINHQGE EEELIALNLS DATA SEQUENCE EARLVIKEAL VERRRAFKRS QKKXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXF MHSETREKEL ESIDVLLEQT TGGNNKDLKN TMQYLTNFSR DATA SEQUENCE FRDQETVGAV IQLLKSTGLH PFEVAQLGSL ACDTADEAKT LIPSLNNKIS DATA SEQUENCE DDELERILKE LSNLETLY 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 4 S HA 0.000 nan 4.470 nan 0.000 0.327 4 S C 0.000 174.599 174.600 -0.001 0.000 1.055 4 S CA 0.000 58.199 58.200 -0.002 0.000 1.107 4 S CB 0.000 63.197 63.200 -0.005 0.000 0.593 5 T N 0.570 115.123 114.554 -0.002 0.000 3.442 5 T HA 0.936 5.286 4.350 -0.000 0.000 0.295 5 T C 0.888 175.586 174.700 -0.003 0.000 1.007 5 T CA 1.212 63.312 62.100 -0.000 0.000 0.962 5 T CB -1.235 67.636 68.868 0.005 0.000 1.187 5 T HN 2.528 nan 8.240 nan 0.000 0.490 6 S N -0.121 115.574 115.700 -0.008 0.000 3.831 6 S HA 0.350 4.820 4.470 -0.000 0.000 0.700 6 S C 0.684 175.274 174.600 -0.016 0.000 1.229 6 S CA 1.036 59.229 58.200 -0.013 0.000 0.828 6 S CB -1.000 62.195 63.200 -0.008 0.000 1.116 6 S HN 1.891 nan 8.310 nan 0.000 0.347 7 T N 0.133 114.671 114.554 -0.027 0.000 3.317 7 T HA 0.770 5.120 4.350 -0.000 0.000 0.361 7 T C 1.328 176.009 174.700 -0.032 0.000 1.499 7 T CA 0.634 62.714 62.100 -0.033 0.000 1.529 7 T CB -1.258 67.571 68.868 -0.065 0.000 0.997 7 T HN 2.551 nan 8.240 nan 0.000 0.624 8 F N -1.258 118.686 119.950 -0.010 0.000 3.033 8 F HA 0.079 4.606 4.527 -0.000 0.000 0.313 8 F C 0.575 176.367 175.800 -0.012 0.000 0.733 8 F CA 2.161 60.161 58.000 -0.001 0.000 0.978 8 F CB -2.208 36.797 39.000 0.008 0.000 1.392 8 F HN 1.917 nan 8.300 nan 0.000 0.350 9 Q N -1.368 118.417 119.800 -0.026 0.000 2.281 9 Q HA 0.788 5.128 4.340 -0.000 0.000 0.263 9 Q C -0.219 175.763 176.000 -0.031 0.000 0.989 9 Q CA 0.333 56.119 55.803 -0.028 0.000 0.852 9 Q CB 0.297 29.012 28.738 -0.038 0.000 1.337 9 Q HN 2.427 nan 8.270 nan 0.000 0.418 10 T N 1.046 115.585 114.554 -0.024 0.000 3.316 10 T HA 0.605 4.955 4.350 -0.000 0.000 0.341 10 T C 0.709 175.394 174.700 -0.025 0.000 1.397 10 T CA 0.247 62.333 62.100 -0.023 0.000 1.085 10 T CB -0.644 68.214 68.868 -0.017 0.000 1.160 10 T HN 1.488 nan 8.240 nan 0.000 0.694 11 R N 1.831 122.312 120.500 -0.032 0.000 2.540 11 R HA 0.542 4.882 4.340 -0.000 0.000 0.317 11 R C 0.916 177.201 176.300 -0.026 0.000 1.233 11 R CA 0.185 56.266 56.100 -0.032 0.000 1.003 11 R CB -1.627 28.649 30.300 -0.040 0.000 1.034 11 R HN 1.128 nan 8.270 nan 0.000 0.483 12 R N 1.650 122.138 120.500 -0.021 0.000 3.419 12 R HA 0.270 4.610 4.340 -0.000 0.000 0.236 12 R C 0.987 177.277 176.300 -0.017 0.000 1.375 12 R CA 0.727 56.816 56.100 -0.017 0.000 0.977 12 R CB -1.685 28.606 30.300 -0.015 0.000 1.121 12 R HN 1.408 nan 8.270 nan 0.000 0.516 13 R N 1.050 121.539 120.500 -0.018 0.000 2.474 13 R HA 0.461 4.801 4.340 -0.000 0.000 0.339 13 R C 0.876 177.167 176.300 -0.014 0.000 1.033 13 R CA 0.370 56.460 56.100 -0.017 0.000 0.997 13 R CB -0.851 29.439 30.300 -0.018 0.000 0.963 13 R HN 1.325 nan 8.270 nan 0.000 0.438 14 R N 2.529 123.021 120.500 -0.013 0.000 2.870 14 R HA 0.634 4.974 4.340 -0.000 0.000 0.254 14 R C 1.974 178.268 176.300 -0.010 0.000 1.392 14 R CA 0.894 56.987 56.100 -0.011 0.000 1.322 14 R CB -1.303 28.990 30.300 -0.011 0.000 1.205 14 R HN 2.418 nan 8.270 nan 0.000 0.597 15 L N -0.375 120.841 121.223 -0.010 0.000 3.408 15 L HA -0.318 4.022 4.340 -0.000 0.000 0.169 15 L C 1.920 178.784 176.870 -0.010 0.000 4.458 15 L CA 3.628 58.462 54.840 -0.009 0.000 0.440 15 L CB -2.333 39.721 42.059 -0.008 0.000 3.559 15 L HN 1.565 nan 8.230 nan 0.000 0.676 16 K N 1.199 121.593 120.400 -0.010 0.000 2.121 16 K HA 0.694 5.014 4.320 -0.000 0.000 0.235 16 K C 0.707 177.300 176.600 -0.011 0.000 1.200 16 K CA 0.926 57.207 56.287 -0.010 0.000 1.115 16 K CB -1.149 31.346 32.500 -0.009 0.000 1.474 16 K HN 2.427 nan 8.250 nan 0.000 0.295 17 K N 0.835 121.227 120.400 -0.012 0.000 2.121 17 K HA 0.585 4.905 4.320 -0.000 0.000 0.235 17 K C -0.001 176.591 176.600 -0.014 0.000 1.200 17 K CA 0.486 56.764 56.287 -0.014 0.000 1.115 17 K CB -0.659 31.832 32.500 -0.015 0.000 1.474 17 K HN 1.567 nan 8.250 nan 0.000 0.295 18 V N -0.831 119.075 119.914 -0.013 0.000 2.610 18 V HA 0.822 4.942 4.120 -0.000 0.000 0.298 18 V C 0.170 176.257 176.094 -0.013 0.000 1.067 18 V CA 0.400 62.693 62.300 -0.012 0.000 0.894 18 V CB 1.236 33.053 31.823 -0.010 0.000 1.015 18 V HN 0.988 nan 8.190 nan 0.000 0.432 19 E N 2.164 122.355 120.200 -0.013 0.000 1.213 19 E HA 0.356 4.706 4.350 -0.000 0.000 0.201 19 E C 0.776 177.367 176.600 -0.015 0.000 0.861 19 E CA 1.160 57.552 56.400 -0.013 0.000 0.901 19 E CB -1.150 28.541 29.700 -0.015 0.000 4.650 19 E HN 2.578 nan 8.360 nan 0.000 0.603 20 E N 1.132 121.322 120.200 -0.017 0.000 2.888 20 E HA 0.295 4.645 4.350 -0.000 0.000 0.225 20 E C 0.790 177.381 176.600 -0.015 0.000 1.014 20 E CA 1.978 58.367 56.400 -0.018 0.000 0.875 20 E CB -2.526 27.164 29.700 -0.017 0.000 1.034 20 E HN 1.906 nan 8.360 nan 0.000 0.432 21 E N -0.134 120.056 120.200 -0.016 0.000 2.688 21 E HA 0.344 4.694 4.350 -0.000 0.000 0.274 21 E C 0.682 177.275 176.600 -0.012 0.000 1.380 21 E CA 0.704 57.096 56.400 -0.013 0.000 1.262 21 E CB -0.272 29.418 29.700 -0.015 0.000 1.009 21 E HN 1.750 nan 8.360 nan 0.000 0.494 22 E N 1.067 121.261 120.200 -0.011 0.000 2.319 22 E HA 0.416 4.766 4.350 -0.000 0.000 0.268 22 E C -0.251 176.340 176.600 -0.015 0.000 1.050 22 E CA -0.301 56.093 56.400 -0.010 0.000 0.878 22 E CB 0.521 30.217 29.700 -0.007 0.000 1.066 22 E HN 0.525 nan 8.360 nan 0.000 0.406 23 N N 0.255 118.945 118.700 -0.016 0.000 2.437 23 N HA 0.629 5.369 4.740 -0.000 0.000 0.259 23 N C -0.841 174.649 175.510 -0.034 0.000 0.983 23 N CA 0.201 53.234 53.050 -0.029 0.000 0.937 23 N CB 1.579 40.052 38.487 -0.024 0.000 1.122 23 N HN 0.840 nan 8.380 nan 0.000 0.499 24 A N 0.742 123.534 122.820 -0.047 0.000 2.564 24 A HA 0.689 5.009 4.320 -0.000 0.000 0.291 24 A C -0.913 176.651 177.584 -0.032 0.000 1.102 24 A CA -0.659 51.361 52.037 -0.029 0.000 0.660 24 A CB 0.477 19.474 19.000 -0.006 0.000 1.283 24 A HN 0.477 nan 8.150 nan 0.000 0.430 25 A N 0.468 123.300 122.820 0.020 0.000 3.029 25 A HA 0.490 4.810 4.320 -0.000 0.000 0.251 25 A C 0.554 178.177 177.584 0.066 0.000 1.749 25 A CA 0.894 52.976 52.037 0.077 0.000 1.386 25 A CB -1.332 17.751 19.000 0.138 0.000 1.043 25 A HN 0.912 nan 8.150 nan 0.000 0.638 26 T N -0.352 114.221 114.554 0.032 0.000 3.091 26 T HA 0.276 4.626 4.350 -0.000 0.000 0.277 26 T C 0.706 175.421 174.700 0.026 0.000 0.996 26 T CA -0.096 62.024 62.100 0.033 0.000 0.897 26 T CB -0.366 68.511 68.868 0.015 0.000 1.109 26 T HN 0.569 nan 8.240 nan 0.000 0.534 27 L N 0.307 121.540 121.223 0.018 0.000 4.429 27 L HA -0.206 4.134 4.340 -0.000 0.000 0.422 27 L C 0.089 176.930 176.870 -0.047 0.000 1.149 27 L CA 0.669 55.506 54.840 -0.006 0.000 0.972 27 L CB -1.555 40.532 42.059 0.046 0.000 2.059 27 L HN 0.448 nan 8.230 nan 0.000 0.870 28 Q N 1.191 120.964 119.800 -0.046 0.000 2.421 28 Q HA 0.577 4.917 4.340 -0.000 0.000 0.242 28 Q C -0.303 175.667 176.000 -0.049 0.000 1.024 28 Q CA -0.119 55.660 55.803 -0.040 0.000 0.891 28 Q CB 1.062 29.785 28.738 -0.026 0.000 1.222 28 Q HN 0.358 nan 8.270 nan 0.000 0.483 29 L N 0.529 121.732 121.223 -0.034 0.000 2.322 29 L HA 0.597 4.937 4.340 -0.000 0.000 0.269 29 L C 0.923 177.830 176.870 0.063 0.000 1.012 29 L CA -1.231 53.615 54.840 0.010 0.000 0.815 29 L CB 1.083 43.155 42.059 0.022 0.000 1.295 29 L HN 0.582 nan 8.230 nan 0.000 0.438 30 G N 0.260 109.128 108.800 0.113 0.000 2.469 30 G HA2 -0.122 3.838 3.960 -0.000 0.000 0.229 30 G HA3 -0.122 3.838 3.960 -0.000 0.000 0.229 30 G C 0.592 175.433 174.900 -0.098 0.000 1.222 30 G CA -0.043 45.064 45.100 0.012 0.000 0.861 30 G HN 0.873 nan 8.290 nan 0.000 0.538 31 Q N 0.582 120.309 119.800 -0.122 0.000 2.197 31 Q HA -0.215 4.125 4.340 -0.000 0.000 0.211 31 Q C 2.115 177.970 176.000 -0.242 0.000 0.993 31 Q CA 1.884 57.604 55.803 -0.139 0.000 0.883 31 Q CB -0.039 28.629 28.738 -0.116 0.000 0.916 31 Q HN 0.740 nan 8.270 nan 0.000 0.418 32 E N -0.544 119.390 120.200 -0.443 0.000 2.515 32 E HA -0.090 4.260 4.350 -0.000 0.000 0.201 32 E C -0.199 175.789 176.600 -1.020 0.000 1.071 32 E CA 0.651 56.614 56.400 -0.729 0.000 0.880 32 E CB 0.125 29.279 29.700 -0.909 0.000 0.828 32 E HN 0.319 nan 8.360 nan 0.000 0.540 33 F N -0.277 119.649 119.950 -0.040 0.000 2.790 33 F HA 0.245 4.772 4.527 -0.000 0.000 0.371 33 F C 0.407 176.179 175.800 -0.048 0.000 1.293 33 F CA -0.840 57.135 58.000 -0.043 0.000 1.205 33 F CB 0.313 39.276 39.000 -0.063 0.000 1.047 33 F HN -0.210 nan 8.300 nan 0.000 0.510 34 Q N 0.202 120.019 119.800 0.029 0.000 2.631 34 Q HA 0.170 4.510 4.340 -0.000 0.000 0.210 34 Q C 0.802 176.819 176.000 0.029 0.000 1.094 34 Q CA -0.300 55.508 55.803 0.008 0.000 1.055 34 Q CB 0.943 29.666 28.738 -0.024 0.000 1.261 34 Q HN 0.326 nan 8.270 nan 0.000 0.615 35 L N 0.038 121.261 121.223 0.001 0.000 2.509 35 L HA 0.015 4.355 4.340 -0.000 0.000 0.222 35 L C 0.407 177.290 176.870 0.021 0.000 1.123 35 L CA 1.096 55.946 54.840 0.016 0.000 0.856 35 L CB -0.019 42.030 42.059 -0.016 0.000 0.985 35 L HN 0.351 nan 8.230 nan 0.000 0.456 36 K N 1.616 122.019 120.400 0.006 0.000 2.598 36 K HA 0.216 4.536 4.320 -0.000 0.000 0.226 36 K C -0.223 176.379 176.600 0.003 0.000 1.156 36 K CA -0.177 56.114 56.287 0.005 0.000 1.122 36 K CB 0.247 32.745 32.500 -0.004 0.000 1.739 36 K HN 0.294 nan 8.250 nan 0.000 0.472 37 Q N 0.459 120.267 119.800 0.014 0.000 2.185 37 Q HA 0.508 4.848 4.340 -0.000 0.000 0.225 37 Q C -0.361 175.645 176.000 0.010 0.000 0.983 37 Q CA -0.813 54.994 55.803 0.007 0.000 0.950 37 Q CB 1.154 29.903 28.738 0.019 0.000 1.176 37 Q HN 0.215 nan 8.270 nan 0.000 0.510 38 I N 1.596 122.170 120.570 0.006 0.000 2.377 38 I HA 0.277 4.447 4.170 -0.000 0.000 0.293 38 I C -0.306 175.827 176.117 0.025 0.000 0.987 38 I CA -0.930 60.375 61.300 0.008 0.000 1.185 38 I CB 1.589 39.588 38.000 -0.001 0.000 1.341 38 I HN 0.699 nan 8.210 nan 0.000 0.455 39 N N 3.942 122.656 118.700 0.024 0.000 2.424 39 N HA 0.039 4.779 4.740 -0.000 0.000 0.257 39 N C 1.396 176.933 175.510 0.045 0.000 1.250 39 N CA -0.142 52.939 53.050 0.052 0.000 0.946 39 N CB 0.631 39.130 38.487 0.019 0.000 1.175 39 N HN 0.594 nan 8.380 nan 0.000 0.477 40 H N 1.174 120.248 119.070 0.007 0.000 2.353 40 H HA -0.097 4.459 4.556 -0.000 0.000 0.300 40 H C 0.740 176.070 175.328 0.004 0.000 1.090 40 H CA 1.638 57.689 56.048 0.005 0.000 1.327 40 H CB -0.328 29.438 29.762 0.006 0.000 1.383 40 H HN 0.677 nan 8.280 nan 0.000 0.508 41 Q N 0.697 119.973 119.800 -0.873 0.000 2.376 41 Q HA -0.045 4.295 4.340 -0.000 0.000 0.211 41 Q C 1.086 176.954 176.000 -0.220 0.000 0.986 41 Q CA 1.119 56.586 55.803 -0.560 0.000 0.886 41 Q CB -0.048 28.408 28.738 -0.470 0.000 0.927 41 Q HN 0.890 nan 8.270 nan 0.000 0.457 42 G N 0.286 108.999 108.800 -0.145 0.000 2.134 42 G HA2 -0.208 3.752 3.960 -0.000 0.000 0.209 42 G HA3 -0.208 3.752 3.960 -0.000 0.000 0.209 42 G C -0.337 174.529 174.900 -0.056 0.000 0.993 42 G CA -0.071 44.986 45.100 -0.071 0.000 0.669 42 G HN 0.328 nan 8.290 nan 0.000 0.519 43 E N -0.118 120.044 120.200 -0.062 0.000 2.284 43 E HA 0.592 4.942 4.350 -0.000 0.000 0.255 43 E C 0.004 176.592 176.600 -0.020 0.000 1.052 43 E CA -0.832 55.545 56.400 -0.039 0.000 0.904 43 E CB 1.226 30.900 29.700 -0.042 0.000 1.217 43 E HN 0.442 nan 8.360 nan 0.000 0.438 44 E N 0.808 121.002 120.200 -0.010 0.000 2.250 44 E HA 0.358 4.708 4.350 -0.000 0.000 0.269 44 E C -0.678 175.927 176.600 0.008 0.000 1.018 44 E CA -0.381 56.019 56.400 -0.000 0.000 0.873 44 E CB 1.552 31.253 29.700 0.001 0.000 1.134 44 E HN 0.297 nan 8.360 nan 0.000 0.403 45 E N 1.151 121.362 120.200 0.017 0.000 2.381 45 E HA 0.074 4.424 4.350 -0.000 0.000 0.286 45 E C -1.292 175.328 176.600 0.034 0.000 0.960 45 E CA -0.329 56.086 56.400 0.025 0.000 0.793 45 E CB 1.506 31.224 29.700 0.030 0.000 1.225 45 E HN 0.409 nan 8.360 nan 0.000 0.420 46 E N 2.375 122.598 120.200 0.038 0.000 2.459 46 E HA -0.023 4.327 4.350 -0.000 0.000 0.264 46 E C 0.319 176.954 176.600 0.058 0.000 1.055 46 E CA -0.120 56.309 56.400 0.048 0.000 0.957 46 E CB 0.597 30.327 29.700 0.051 0.000 0.952 46 E HN 0.327 nan 8.360 nan 0.000 0.448 47 L N 2.469 123.734 121.223 0.070 0.000 2.472 47 L HA -0.022 4.318 4.340 -0.000 0.000 0.273 47 L C 0.027 176.944 176.870 0.079 0.000 1.254 47 L CA 0.655 55.548 54.840 0.088 0.000 0.823 47 L CB 0.337 42.458 42.059 0.104 0.000 1.096 47 L HN 0.500 nan 8.230 nan 0.000 0.521 48 I N 2.844 123.463 120.570 0.081 0.000 2.428 48 I HA 0.223 4.393 4.170 -0.000 0.000 0.279 48 I C 0.233 176.383 176.117 0.056 0.000 1.040 48 I CA -0.529 60.808 61.300 0.062 0.000 1.171 48 I CB 0.727 38.761 38.000 0.056 0.000 1.312 48 I HN 0.540 nan 8.210 nan 0.000 0.470 49 A N 8.165 131.019 122.820 0.056 0.000 2.316 49 A HA 0.634 4.954 4.320 -0.000 0.000 0.311 49 A C -0.287 177.313 177.584 0.026 0.000 1.339 49 A CA -0.362 51.709 52.037 0.056 0.000 0.960 49 A CB 0.257 19.299 19.000 0.069 0.000 1.152 49 A HN 0.664 nan 8.150 nan 0.000 0.547 50 L N 3.446 124.683 121.223 0.024 0.000 2.272 50 L HA 0.291 4.631 4.340 -0.000 0.000 0.289 50 L C -0.203 176.673 176.870 0.011 0.000 1.032 50 L CA -0.804 54.045 54.840 0.014 0.000 0.810 50 L CB 1.390 43.461 42.059 0.020 0.000 1.205 50 L HN 0.926 nan 8.230 nan 0.000 0.422 51 N N 3.837 122.538 118.700 0.002 0.000 2.498 51 N HA 0.433 5.173 4.740 -0.000 0.000 0.287 51 N C -0.219 175.323 175.510 0.055 0.000 1.097 51 N CA -0.714 52.343 53.050 0.011 0.000 0.973 51 N CB 0.934 39.417 38.487 -0.006 0.000 1.153 51 N HN 0.383 nan 8.380 nan 0.000 0.472 52 L N 0.717 121.993 121.223 0.089 0.000 2.456 52 L HA -0.188 4.152 4.340 -0.000 0.000 0.291 52 L C 1.103 178.059 176.870 0.144 0.000 1.299 52 L CA 1.081 55.998 54.840 0.127 0.000 0.822 52 L CB -0.111 42.035 42.059 0.145 0.000 1.070 52 L HN 1.106 nan 8.230 nan 0.000 0.576 53 S N -2.246 113.545 115.700 0.153 0.000 3.119 53 S HA -0.334 4.136 4.470 -0.000 0.000 0.298 53 S C 0.785 175.475 174.600 0.149 0.000 1.294 53 S CA 1.633 59.944 58.200 0.184 0.000 1.091 53 S CB -1.499 61.878 63.200 0.294 0.000 1.271 53 S HN 0.968 nan 8.310 nan 0.000 0.693 54 E N 0.087 120.339 120.200 0.088 0.000 2.414 54 E HA 0.517 4.867 4.350 -0.000 0.000 0.208 54 E C 1.889 178.511 176.600 0.037 0.000 0.820 54 E CA 0.325 56.745 56.400 0.033 0.000 1.143 54 E CB -0.296 29.397 29.700 -0.012 0.000 1.150 54 E HN 0.616 nan 8.360 nan 0.000 0.540 55 A N 1.651 124.502 122.820 0.053 0.000 1.898 55 A HA -0.035 4.285 4.320 -0.000 0.000 0.214 55 A C 2.188 179.804 177.584 0.054 0.000 1.183 55 A CA 1.120 53.186 52.037 0.048 0.000 0.622 55 A CB -0.455 18.579 19.000 0.056 0.000 0.824 55 A HN 0.179 nan 8.150 nan 0.000 0.444 56 R N -0.172 120.373 120.500 0.075 0.000 2.117 56 R HA -0.125 4.215 4.340 -0.000 0.000 0.243 56 R C 1.756 178.088 176.300 0.053 0.000 1.143 56 R CA 1.644 57.788 56.100 0.073 0.000 0.968 56 R CB -0.350 30.007 30.300 0.094 0.000 0.863 56 R HN 0.552 nan 8.270 nan 0.000 0.444 57 L N -0.366 120.888 121.223 0.051 0.000 2.095 57 L HA -0.080 4.260 4.340 -0.000 0.000 0.204 57 L C 2.357 179.241 176.870 0.023 0.000 1.080 57 L CA 0.588 55.450 54.840 0.036 0.000 0.759 57 L CB -0.262 41.818 42.059 0.035 0.000 0.914 57 L HN 0.056 nan 8.230 nan 0.000 0.439 58 V N 0.129 120.056 119.914 0.021 0.000 2.358 58 V HA -0.258 3.862 4.120 -0.000 0.000 0.246 58 V C 2.338 178.438 176.094 0.009 0.000 1.047 58 V CA 1.564 63.872 62.300 0.013 0.000 1.035 58 V CB -0.237 31.594 31.823 0.013 0.000 0.658 58 V HN 0.294 nan 8.190 nan 0.000 0.452 59 I N 0.190 120.768 120.570 0.014 0.000 2.179 59 I HA -0.278 3.892 4.170 -0.000 0.000 0.242 59 I C 2.626 178.743 176.117 -0.000 0.000 1.088 59 I CA 2.040 63.343 61.300 0.006 0.000 1.357 59 I CB -0.349 37.659 38.000 0.014 0.000 1.051 59 I HN 0.336 nan 8.210 nan 0.000 0.409 60 K N 1.327 121.732 120.400 0.008 0.000 2.001 60 K HA -0.283 4.037 4.320 -0.000 0.000 0.214 60 K C 1.991 178.588 176.600 -0.005 0.000 1.050 60 K CA 1.997 58.286 56.287 0.003 0.000 0.934 60 K CB -0.309 32.198 32.500 0.012 0.000 0.718 60 K HN 0.209 nan 8.250 nan 0.000 0.443 61 E N -0.233 119.967 120.200 0.000 0.000 2.113 61 E HA -0.314 4.036 4.350 -0.000 0.000 0.210 61 E C 1.896 178.490 176.600 -0.011 0.000 1.040 61 E CA 1.897 58.296 56.400 -0.002 0.000 0.847 61 E CB -0.255 29.446 29.700 0.002 0.000 0.755 61 E HN 0.553 nan 8.360 nan 0.000 0.459 62 A N 0.875 123.686 122.820 -0.016 0.000 1.854 62 A HA -0.118 4.202 4.320 -0.000 0.000 0.214 62 A C 2.152 179.705 177.584 -0.051 0.000 1.192 62 A CA 0.703 52.722 52.037 -0.029 0.000 0.611 62 A CB -0.618 18.365 19.000 -0.028 0.000 0.832 62 A HN 0.257 nan 8.150 nan 0.000 0.442 63 L N 0.047 121.237 121.223 -0.054 0.000 2.211 63 L HA -0.212 4.128 4.340 -0.000 0.000 0.216 63 L C 2.472 179.294 176.870 -0.079 0.000 1.092 63 L CA 1.668 56.460 54.840 -0.079 0.000 0.767 63 L CB -0.841 41.185 42.059 -0.055 0.000 0.894 63 L HN 0.292 nan 8.230 nan 0.000 0.437 64 V N -0.738 119.147 119.914 -0.047 0.000 2.283 64 V HA -0.189 3.931 4.120 -0.000 0.000 0.239 64 V C 2.154 178.231 176.094 -0.029 0.000 1.035 64 V CA 1.144 63.425 62.300 -0.033 0.000 1.018 64 V CB -0.347 31.467 31.823 -0.015 0.000 0.658 64 V HN 0.332 nan 8.190 nan 0.000 0.459 65 E N -0.415 119.772 120.200 -0.021 0.000 2.501 65 E HA -0.232 4.118 4.350 -0.000 0.000 0.203 65 E C 2.197 178.788 176.600 -0.014 0.000 1.072 65 E CA 0.583 56.978 56.400 -0.008 0.000 0.885 65 E CB -0.018 29.680 29.700 -0.003 0.000 0.813 65 E HN 0.363 nan 8.360 nan 0.000 0.556 66 R N 0.525 120.989 120.500 -0.060 0.000 2.055 66 R HA -0.018 4.322 4.340 -0.000 0.000 0.221 66 R C 2.378 178.618 176.300 -0.099 0.000 1.154 66 R CA 0.723 56.747 56.100 -0.127 0.000 0.975 66 R CB -0.092 30.050 30.300 -0.265 0.000 0.869 66 R HN -0.030 nan 8.270 nan 0.000 0.437 67 R N 0.739 121.176 120.500 -0.105 0.000 2.140 67 R HA -0.226 4.114 4.340 -0.000 0.000 0.250 67 R C 2.128 178.492 176.300 0.106 0.000 1.150 67 R CA 2.013 58.114 56.100 0.001 0.000 0.966 67 R CB -0.180 30.118 30.300 -0.002 0.000 0.869 67 R HN 0.263 nan 8.270 nan 0.000 0.445 68 R N -0.185 120.355 120.500 0.066 0.000 2.092 68 R HA -0.078 4.262 4.340 -0.000 0.000 0.226 68 R C 2.217 178.583 176.300 0.110 0.000 1.140 68 R CA 1.520 57.664 56.100 0.073 0.000 0.910 68 R CB -0.552 29.774 30.300 0.044 0.000 0.822 68 R HN 0.274 nan 8.270 nan 0.000 0.433 69 A N 0.027 122.915 122.820 0.113 0.000 2.277 69 A HA -0.118 4.202 4.320 -0.000 0.000 0.208 69 A C 1.154 178.875 177.584 0.228 0.000 1.202 69 A CA 0.845 52.961 52.037 0.131 0.000 0.762 69 A CB -0.440 18.626 19.000 0.111 0.000 0.770 69 A HN 0.293 nan 8.150 nan 0.000 0.487 70 F N -0.856 119.095 119.950 0.002 0.000 2.664 70 F HA 0.306 4.833 4.527 -0.000 0.000 0.303 70 F C 1.436 177.238 175.800 0.002 0.000 1.092 70 F CA 0.303 58.304 58.000 0.002 0.000 1.305 70 F CB 0.385 39.386 39.000 0.002 0.000 1.054 70 F HN 0.139 nan 8.300 nan 0.000 0.565 71 K N -1.284 119.183 120.400 0.111 0.000 2.554 71 K HA 0.203 4.523 4.320 -0.000 0.000 0.211 71 K C 1.587 178.202 176.600 0.024 0.000 1.226 71 K CA -0.082 56.233 56.287 0.047 0.000 1.025 71 K CB 0.741 33.279 32.500 0.063 0.000 1.021 71 K HN 0.016 nan 8.250 nan 0.000 0.600 72 R N 0.645 121.163 120.500 0.031 0.000 2.276 72 R HA -0.008 4.332 4.340 -0.000 0.000 0.203 72 R C 1.599 177.898 176.300 -0.002 0.000 1.017 72 R CA 1.443 57.554 56.100 0.019 0.000 1.010 72 R CB 0.164 30.481 30.300 0.028 0.000 0.900 72 R HN 0.067 nan 8.270 nan 0.000 0.469 73 S N -1.364 114.322 115.700 -0.022 0.000 2.603 73 S HA 0.109 4.579 4.470 -0.000 0.000 0.232 73 S C 1.358 175.923 174.600 -0.058 0.000 1.016 73 S CA -0.514 57.659 58.200 -0.046 0.000 0.976 73 S CB 0.583 63.740 63.200 -0.071 0.000 0.921 73 S HN 0.145 nan 8.310 nan 0.000 0.516 74 Q N 1.056 120.826 119.800 -0.050 0.000 2.425 74 Q HA 0.212 4.552 4.340 -0.000 0.000 0.204 74 Q C 1.262 177.246 176.000 -0.027 0.000 0.933 74 Q CA 0.355 56.130 55.803 -0.047 0.000 0.939 74 Q CB 0.020 28.734 28.738 -0.039 0.000 1.044 74 Q HN 0.590 nan 8.270 nan 0.000 0.513 75 K N 0.446 120.834 120.400 -0.019 0.000 2.217 75 K HA -0.029 4.291 4.320 -0.000 0.000 0.202 75 K C 0.938 177.530 176.600 -0.015 0.000 1.051 75 K CA 0.739 57.019 56.287 -0.012 0.000 0.952 75 K CB 0.322 32.818 32.500 -0.007 0.000 0.736 75 K HN -0.067 nan 8.250 nan 0.000 0.453 114 M N -0.473 119.133 119.600 0.010 0.000 7.309 114 M HA 0.254 4.734 4.480 -0.000 0.000 0.161 114 M C 0.699 176.998 176.300 -0.001 0.000 0.489 114 M CA 3.191 58.492 55.300 0.002 0.000 1.310 114 M CB -2.593 30.008 32.600 0.000 0.000 0.429 114 M HN 2.757 nan 8.290 nan 0.000 0.195 115 H N -0.972 118.093 119.070 -0.008 0.000 1.785 115 H HA 0.914 5.470 4.556 -0.000 0.000 0.156 115 H C 1.949 177.267 175.328 -0.016 0.000 1.015 115 H CA 1.997 58.039 56.048 -0.011 0.000 1.056 115 H CB 0.070 29.824 29.762 -0.014 0.000 0.903 115 H HN 2.988 nan 8.280 nan 0.000 0.313 116 S N -1.451 114.234 115.700 -0.024 0.000 4.626 116 S HA 0.525 4.995 4.470 -0.000 0.000 0.046 116 S C 1.079 175.654 174.600 -0.042 0.000 0.859 116 S CA 1.464 59.647 58.200 -0.028 0.000 0.923 116 S CB -1.261 61.925 63.200 -0.023 0.000 0.434 116 S HN 2.125 nan 8.310 nan 0.000 0.796 117 E N -0.879 119.286 120.200 -0.059 0.000 2.596 117 E HA 0.140 4.490 4.350 -0.000 0.000 0.272 117 E C 0.984 177.528 176.600 -0.092 0.000 1.039 117 E CA 1.682 58.030 56.400 -0.085 0.000 0.804 117 E CB -2.929 26.731 29.700 -0.068 0.000 1.373 117 E HN 2.451 nan 8.360 nan 0.000 0.404 118 T N -0.680 113.822 114.554 -0.085 0.000 4.309 118 T HA 0.633 4.983 4.350 -0.000 0.000 0.242 118 T C 0.688 175.331 174.700 -0.096 0.000 1.142 118 T CA 1.530 63.587 62.100 -0.073 0.000 1.042 118 T CB -0.689 68.149 68.868 -0.050 0.000 1.366 118 T HN 1.675 nan 8.240 nan 0.000 0.942 119 R N 0.181 120.611 120.500 -0.118 0.000 2.803 119 R HA 0.785 5.125 4.340 -0.000 0.000 0.276 119 R C 0.660 176.902 176.300 -0.097 0.000 0.978 119 R CA 0.135 56.145 56.100 -0.150 0.000 0.939 119 R CB 0.007 30.143 30.300 -0.273 0.000 1.179 119 R HN 0.591 nan 8.270 nan 0.000 0.472 120 E N -0.447 119.703 120.200 -0.083 0.000 3.909 120 E HA -0.380 3.970 4.350 -0.000 0.000 0.255 120 E C 1.234 177.810 176.600 -0.041 0.000 0.691 120 E CA 2.410 58.784 56.400 -0.043 0.000 1.031 120 E CB -0.275 29.405 29.700 -0.032 0.000 1.563 120 E HN 0.692 nan 8.360 nan 0.000 0.416 121 K N 0.030 120.395 120.400 -0.059 0.000 2.155 121 K HA -0.091 4.229 4.320 -0.000 0.000 0.203 121 K C 1.880 178.458 176.600 -0.037 0.000 1.052 121 K CA 1.082 57.342 56.287 -0.046 0.000 0.948 121 K CB -0.077 32.391 32.500 -0.054 0.000 0.728 121 K HN 0.228 nan 8.250 nan 0.000 0.448 122 E N 0.697 120.870 120.200 -0.045 0.000 2.285 122 E HA -0.048 4.302 4.350 -0.000 0.000 0.194 122 E C 1.874 178.469 176.600 -0.009 0.000 0.997 122 E CA 0.145 56.529 56.400 -0.028 0.000 0.845 122 E CB 0.181 29.861 29.700 -0.033 0.000 0.782 122 E HN 0.222 nan 8.360 nan 0.000 0.491 123 L N 0.564 121.783 121.223 -0.007 0.000 2.046 123 L HA -0.200 4.140 4.340 -0.000 0.000 0.208 123 L C 2.465 179.338 176.870 0.006 0.000 1.077 123 L CA 1.324 56.169 54.840 0.008 0.000 0.747 123 L CB -0.362 41.703 42.059 0.010 0.000 0.896 123 L HN 0.171 nan 8.230 nan 0.000 0.432 124 E N 0.086 120.285 120.200 -0.001 0.000 2.028 124 E HA -0.171 4.179 4.350 -0.000 0.000 0.190 124 E C 2.278 178.878 176.600 -0.000 0.000 0.984 124 E CA 1.396 57.796 56.400 0.000 0.000 0.800 124 E CB 0.068 29.766 29.700 -0.003 0.000 0.758 124 E HN 0.475 nan 8.360 nan 0.000 0.448 125 S N 0.326 116.023 115.700 -0.004 0.000 2.462 125 S HA -0.154 4.316 4.470 -0.000 0.000 0.243 125 S C 1.855 176.454 174.600 -0.001 0.000 1.003 125 S CA 0.838 59.036 58.200 -0.004 0.000 0.970 125 S CB -0.250 62.944 63.200 -0.009 0.000 0.762 125 S HN 0.221 nan 8.310 nan 0.000 0.510 126 I N 1.020 121.591 120.570 0.002 0.000 2.729 126 I HA -0.006 4.164 4.170 -0.000 0.000 0.256 126 I C 1.844 177.964 176.117 0.004 0.000 1.115 126 I CA 0.654 61.956 61.300 0.005 0.000 1.446 126 I CB -0.175 37.833 38.000 0.012 0.000 1.176 126 I HN 0.120 nan 8.210 nan 0.000 0.446 127 D N 0.736 121.140 120.400 0.008 0.000 2.203 127 D HA -0.186 4.454 4.640 -0.000 0.000 0.199 127 D C 2.178 178.481 176.300 0.005 0.000 0.997 127 D CA 1.150 55.155 54.000 0.008 0.000 0.863 127 D CB -0.186 40.620 40.800 0.010 0.000 0.928 127 D HN 0.114 nan 8.370 nan 0.000 0.458 128 V N 0.433 120.349 119.914 0.004 0.000 2.255 128 V HA -0.188 3.932 4.120 -0.000 0.000 0.243 128 V C 2.397 178.491 176.094 -0.000 0.000 1.038 128 V CA 0.999 63.301 62.300 0.004 0.000 1.008 128 V CB -0.477 31.348 31.823 0.004 0.000 0.645 128 V HN 0.171 nan 8.190 nan 0.000 0.449 129 L N -0.367 120.853 121.223 -0.005 0.000 2.151 129 L HA -0.222 4.118 4.340 -0.000 0.000 0.215 129 L C 2.044 178.898 176.870 -0.026 0.000 1.084 129 L CA 1.929 56.760 54.840 -0.016 0.000 0.764 129 L CB -0.624 41.424 42.059 -0.017 0.000 0.891 129 L HN 0.223 nan 8.230 nan 0.000 0.435 130 L N -1.063 120.150 121.223 -0.017 0.000 2.013 130 L HA -0.137 4.203 4.340 -0.000 0.000 0.204 130 L C 2.071 178.935 176.870 -0.011 0.000 1.081 130 L CA 1.138 55.966 54.840 -0.019 0.000 0.751 130 L CB -0.717 41.337 42.059 -0.008 0.000 0.901 130 L HN 0.177 nan 8.230 nan 0.000 0.440 131 E N 0.013 120.214 120.200 0.002 0.000 2.517 131 E HA -0.216 4.134 4.350 -0.000 0.000 0.207 131 E C 1.553 178.165 176.600 0.021 0.000 1.144 131 E CA 0.446 56.854 56.400 0.012 0.000 0.920 131 E CB 0.040 29.748 29.700 0.013 0.000 0.867 131 E HN 0.559 nan 8.360 nan 0.000 0.580 132 Q N -1.269 118.538 119.800 0.012 0.000 2.631 132 Q HA 0.013 4.353 4.340 -0.000 0.000 0.220 132 Q C 1.850 177.856 176.000 0.010 0.000 0.819 132 Q CA 1.207 57.028 55.803 0.030 0.000 0.914 132 Q CB 0.479 29.229 28.738 0.020 0.000 1.248 132 Q HN 0.297 nan 8.270 nan 0.000 0.629 133 T N -1.173 113.330 114.554 -0.085 0.000 3.134 133 T HA 0.254 4.604 4.350 -0.000 0.000 0.260 133 T C 0.516 175.105 174.700 -0.184 0.000 1.027 133 T CA -0.183 61.768 62.100 -0.249 0.000 0.913 133 T CB 0.368 69.030 68.868 -0.344 0.000 1.046 133 T HN -0.121 nan 8.240 nan 0.000 0.553 134 T N 0.594 115.102 114.554 -0.077 0.000 2.952 134 T HA 0.574 4.924 4.350 -0.000 0.000 0.286 134 T C 1.508 176.202 174.700 -0.010 0.000 1.024 134 T CA -0.256 61.816 62.100 -0.046 0.000 1.029 134 T CB 1.414 70.265 68.868 -0.029 0.000 1.094 134 T HN 0.192 nan 8.240 nan 0.000 0.515 135 G N -0.270 108.527 108.800 -0.004 0.000 2.625 135 G HA2 0.234 4.194 3.960 -0.000 0.000 0.214 135 G HA3 0.234 4.194 3.960 -0.000 0.000 0.214 135 G C 1.338 176.247 174.900 0.015 0.000 1.132 135 G CA 0.558 45.666 45.100 0.013 0.000 0.782 135 G HN 1.306 nan 8.290 nan 0.000 0.538 136 G N 0.751 109.557 108.800 0.010 0.000 2.205 136 G HA2 -0.373 3.587 3.960 -0.000 0.000 0.269 136 G HA3 -0.373 3.587 3.960 -0.000 0.000 0.269 136 G C 0.815 175.721 174.900 0.010 0.000 0.977 136 G CA 0.987 46.094 45.100 0.012 0.000 0.652 136 G HN 0.935 nan 8.290 nan 0.000 0.539 137 N N -1.130 117.575 118.700 0.009 0.000 2.240 137 N HA 0.099 4.839 4.740 -0.000 0.000 0.240 137 N C 0.273 175.786 175.510 0.004 0.000 1.277 137 N CA -0.404 52.650 53.050 0.007 0.000 0.873 137 N CB 0.263 38.755 38.487 0.008 0.000 1.222 137 N HN 0.136 nan 8.380 nan 0.000 0.507 138 N N 2.378 121.079 118.700 0.002 0.000 2.575 138 N HA 0.021 4.761 4.740 -0.000 0.000 0.275 138 N C 0.881 176.389 175.510 -0.002 0.000 1.202 138 N CA -0.003 53.045 53.050 -0.002 0.000 0.945 138 N CB 0.469 38.953 38.487 -0.005 0.000 1.247 138 N HN 0.325 nan 8.380 nan 0.000 0.510 139 K N -0.854 119.546 120.400 -0.000 0.000 2.304 139 K HA -0.169 4.151 4.320 -0.000 0.000 0.204 139 K C 0.967 177.565 176.600 -0.004 0.000 1.044 139 K CA 1.467 57.755 56.287 0.001 0.000 0.932 139 K CB 0.088 32.589 32.500 0.001 0.000 0.735 139 K HN 0.055 nan 8.250 nan 0.000 0.468 140 D N 0.530 120.924 120.400 -0.010 0.000 2.077 140 D HA -0.104 4.536 4.640 -0.000 0.000 0.196 140 D C 1.802 178.092 176.300 -0.016 0.000 0.986 140 D CA 1.089 55.078 54.000 -0.019 0.000 0.829 140 D CB -0.362 40.424 40.800 -0.023 0.000 0.983 140 D HN 0.154 nan 8.370 nan 0.000 0.453 141 L N 1.681 122.898 121.223 -0.011 0.000 2.012 141 L HA -0.190 4.150 4.340 -0.000 0.000 0.210 141 L C 2.049 178.923 176.870 0.005 0.000 1.073 141 L CA 1.772 56.608 54.840 -0.006 0.000 0.748 141 L CB -0.528 41.526 42.059 -0.008 0.000 0.891 141 L HN -0.082 nan 8.230 nan 0.000 0.431 142 K N -0.562 119.842 120.400 0.007 0.000 2.000 142 K HA -0.225 4.095 4.320 -0.000 0.000 0.218 142 K C 1.857 178.474 176.600 0.029 0.000 1.053 142 K CA 1.872 58.169 56.287 0.017 0.000 0.946 142 K CB -0.417 32.093 32.500 0.016 0.000 0.723 142 K HN 0.396 nan 8.250 nan 0.000 0.446 143 N N 0.154 118.866 118.700 0.021 0.000 2.430 143 N HA -0.107 4.633 4.740 -0.000 0.000 0.186 143 N C 1.487 177.017 175.510 0.033 0.000 1.032 143 N CA 1.243 54.310 53.050 0.028 0.000 0.893 143 N CB -0.135 38.354 38.487 0.003 0.000 0.957 143 N HN 0.253 nan 8.380 nan 0.000 0.442 144 T N 0.630 115.193 114.554 0.016 0.000 2.978 144 T HA 0.102 4.452 4.350 -0.000 0.000 0.262 144 T C 1.881 176.635 174.700 0.090 0.000 1.063 144 T CA 0.388 62.499 62.100 0.018 0.000 1.140 144 T CB 0.161 69.021 68.868 -0.014 0.000 0.886 144 T HN 0.063 nan 8.240 nan 0.000 0.470 145 M N 1.422 121.065 119.600 0.072 0.000 2.200 145 M HA 0.083 4.563 4.480 -0.000 0.000 0.265 145 M C 2.166 178.533 176.300 0.111 0.000 1.066 145 M CA 1.140 56.489 55.300 0.081 0.000 1.127 145 M CB -1.136 31.494 32.600 0.050 0.000 1.379 145 M HN 0.308 nan 8.290 nan 0.000 0.420 146 Q N -0.854 119.015 119.800 0.116 0.000 1.917 146 Q HA -0.227 4.113 4.340 -0.000 0.000 0.205 146 Q C 2.112 178.235 176.000 0.204 0.000 0.988 146 Q CA 2.078 57.963 55.803 0.137 0.000 0.851 146 Q CB -0.768 28.048 28.738 0.129 0.000 0.916 146 Q HN 0.497 nan 8.270 nan 0.000 0.424 147 Y N 1.505 121.845 120.300 0.067 0.000 2.002 147 Y HA -0.341 4.209 4.550 0.000 0.000 0.268 147 Y C 2.120 178.071 175.900 0.085 0.000 1.177 147 Y CA 1.838 59.952 58.100 0.022 0.000 1.111 147 Y CB -0.505 37.864 38.460 -0.153 0.000 0.952 147 Y HN 0.116 nan 8.280 nan 0.000 0.491 148 L N -0.732 120.716 121.223 0.376 0.000 2.197 148 L HA -0.281 4.059 4.340 -0.000 0.000 0.215 148 L C 2.271 179.229 176.870 0.146 0.000 1.095 148 L CA 2.235 57.224 54.840 0.248 0.000 0.764 148 L CB -0.486 41.692 42.059 0.198 0.000 0.897 148 L HN 0.431 nan 8.230 nan 0.000 0.436 149 T N -1.789 112.849 114.554 0.141 0.000 3.022 149 T HA 0.016 4.366 4.350 -0.000 0.000 0.250 149 T C 1.526 176.307 174.700 0.135 0.000 1.060 149 T CA 0.105 62.276 62.100 0.119 0.000 1.013 149 T CB 0.095 69.015 68.868 0.086 0.000 0.982 149 T HN 0.289 nan 8.240 nan 0.000 0.508 150 N N 0.209 119.010 118.700 0.169 0.000 2.349 150 N HA 0.110 4.850 4.740 -0.000 0.000 0.180 150 N C 0.817 176.358 175.510 0.051 0.000 1.024 150 N CA 0.848 53.986 53.050 0.146 0.000 0.869 150 N CB -0.048 38.551 38.487 0.187 0.000 1.022 150 N HN 0.337 nan 8.380 nan 0.000 0.433 151 F N 1.800 121.626 119.950 -0.206 0.000 2.797 151 F HA 0.168 4.695 4.527 -0.000 0.000 0.302 151 F C 1.251 176.945 175.800 -0.176 0.000 1.130 151 F CA -0.429 57.409 58.000 -0.270 0.000 1.387 151 F CB -0.595 38.087 39.000 -0.530 0.000 1.107 151 F HN -0.195 nan 8.300 nan 0.000 0.577 152 S N 0.386 116.140 115.700 0.090 0.000 2.569 152 S HA 0.141 4.611 4.470 -0.000 0.000 0.274 152 S C 1.026 175.624 174.600 -0.004 0.000 1.353 152 S CA -0.463 57.794 58.200 0.095 0.000 1.023 152 S CB 1.011 64.296 63.200 0.142 0.000 0.876 152 S HN 0.403 nan 8.310 nan 0.000 0.540 153 R N -0.323 120.157 120.500 -0.034 0.000 2.535 153 R HA 0.356 4.696 4.340 -0.000 0.000 0.323 153 R C -1.322 174.355 176.300 -1.037 0.000 0.979 153 R CA 0.042 55.844 56.100 -0.498 0.000 1.120 153 R CB 0.345 30.284 30.300 -0.602 0.000 1.306 153 R HN 0.630 nan 8.270 nan 0.000 0.540 154 F N -1.536 118.455 119.950 0.069 0.000 2.628 154 F HA 0.372 4.899 4.527 -0.000 0.000 0.309 154 F C 0.728 176.567 175.800 0.065 0.000 1.108 154 F CA -0.953 57.084 58.000 0.062 0.000 0.971 154 F CB 1.490 40.511 39.000 0.034 0.000 1.279 154 F HN -0.327 nan 8.300 nan 0.000 0.441 155 R N -0.076 120.547 120.500 0.204 0.000 2.316 155 R HA 0.201 4.541 4.340 -0.000 0.000 0.201 155 R C -0.678 175.682 176.300 0.101 0.000 0.888 155 R CA 0.238 56.409 56.100 0.119 0.000 1.041 155 R CB 0.424 30.759 30.300 0.058 0.000 1.115 155 R HN 0.598 nan 8.270 nan 0.000 0.559 156 D N 1.085 121.557 120.400 0.121 0.000 2.280 156 D HA -0.001 4.639 4.640 -0.000 0.000 0.236 156 D C -0.029 176.310 176.300 0.064 0.000 1.082 156 D CA -0.062 53.986 54.000 0.079 0.000 0.834 156 D CB 2.204 43.046 40.800 0.070 0.000 1.100 156 D HN 0.045 nan 8.370 nan 0.000 0.486 157 Q N 2.062 121.885 119.800 0.039 0.000 2.576 157 Q HA -0.167 4.173 4.340 -0.000 0.000 0.218 157 Q C 0.925 176.928 176.000 0.005 0.000 0.983 157 Q CA 1.509 57.323 55.803 0.017 0.000 0.920 157 Q CB 0.174 28.920 28.738 0.013 0.000 0.973 157 Q HN 0.513 nan 8.270 nan 0.000 0.528 158 E N -1.885 118.325 120.200 0.017 0.000 2.201 158 E HA -0.044 4.306 4.350 -0.000 0.000 0.193 158 E C 1.746 178.351 176.600 0.009 0.000 0.957 158 E CA 1.130 57.537 56.400 0.011 0.000 0.858 158 E CB 0.291 30.002 29.700 0.019 0.000 0.816 158 E HN 0.578 nan 8.360 nan 0.000 0.475 159 T N -0.378 114.200 114.554 0.040 0.000 2.701 159 T HA -0.107 4.243 4.350 -0.000 0.000 0.263 159 T C 2.115 176.774 174.700 -0.069 0.000 1.040 159 T CA 0.997 63.135 62.100 0.064 0.000 1.147 159 T CB -0.674 68.324 68.868 0.216 0.000 0.865 159 T HN -0.068 nan 8.240 nan 0.000 0.426 160 V N 2.120 121.961 119.914 -0.122 0.000 2.568 160 V HA -0.038 4.082 4.120 -0.000 0.000 0.253 160 V C 2.985 178.955 176.094 -0.206 0.000 1.072 160 V CA 1.641 63.754 62.300 -0.311 0.000 1.084 160 V CB -1.568 30.148 31.823 -0.180 0.000 0.676 160 V HN 0.706 nan 8.190 nan 0.000 0.469 161 G N -0.236 108.501 108.800 -0.106 0.000 2.402 161 G HA2 -0.167 3.793 3.960 -0.000 0.000 0.216 161 G HA3 -0.167 3.793 3.960 -0.000 0.000 0.216 161 G C 1.756 176.609 174.900 -0.077 0.000 1.162 161 G CA 0.959 46.015 45.100 -0.074 0.000 0.777 161 G HN 0.600 nan 8.290 nan 0.000 0.539 162 A N 0.151 122.928 122.820 -0.073 0.000 1.898 162 A HA 0.123 4.443 4.320 -0.000 0.000 0.216 162 A C 2.583 180.115 177.584 -0.087 0.000 1.181 162 A CA 1.611 53.614 52.037 -0.057 0.000 0.620 162 A CB -0.709 18.274 19.000 -0.028 0.000 0.819 162 A HN 0.233 nan 8.150 nan 0.000 0.442 163 V N 0.510 120.328 119.914 -0.160 0.000 2.250 163 V HA -0.357 3.763 4.120 -0.000 0.000 0.253 163 V C 2.445 178.453 176.094 -0.143 0.000 1.065 163 V CA 2.439 64.613 62.300 -0.210 0.000 1.039 163 V CB -0.644 30.896 31.823 -0.471 0.000 0.647 163 V HN 0.598 nan 8.190 nan 0.000 0.446 164 I N -0.774 119.713 120.570 -0.138 0.000 2.202 164 I HA -0.269 3.901 4.170 -0.000 0.000 0.242 164 I C 2.610 178.692 176.117 -0.059 0.000 1.091 164 I CA 1.536 62.782 61.300 -0.090 0.000 1.368 164 I CB -0.526 37.426 38.000 -0.080 0.000 1.058 164 I HN 0.382 nan 8.210 nan 0.000 0.410 165 Q N 0.161 119.930 119.800 -0.052 0.000 2.368 165 Q HA -0.216 4.124 4.340 -0.000 0.000 0.210 165 Q C 2.031 178.013 176.000 -0.031 0.000 0.982 165 Q CA 1.165 56.948 55.803 -0.034 0.000 0.884 165 Q CB -0.051 28.670 28.738 -0.028 0.000 0.933 165 Q HN 0.415 nan 8.270 nan 0.000 0.460 166 L N 0.044 121.244 121.223 -0.038 0.000 2.056 166 L HA -0.064 4.276 4.340 -0.000 0.000 0.202 166 L C 1.909 178.761 176.870 -0.029 0.000 1.086 166 L CA 1.428 56.250 54.840 -0.030 0.000 0.758 166 L CB -0.679 41.362 42.059 -0.030 0.000 0.912 166 L HN 0.113 nan 8.230 nan 0.000 0.446 167 L N -0.164 121.037 121.223 -0.037 0.000 2.127 167 L HA -0.221 4.119 4.340 -0.000 0.000 0.211 167 L C 2.075 178.927 176.870 -0.031 0.000 1.089 167 L CA 1.238 56.057 54.840 -0.035 0.000 0.757 167 L CB -0.773 41.260 42.059 -0.042 0.000 0.899 167 L HN 0.286 nan 8.230 nan 0.000 0.434 168 K N 0.293 120.676 120.400 -0.029 0.000 2.665 168 K HA -0.048 4.272 4.320 -0.000 0.000 0.196 168 K C 1.590 178.180 176.600 -0.018 0.000 1.021 168 K CA 0.784 57.059 56.287 -0.020 0.000 1.066 168 K CB -0.055 32.434 32.500 -0.017 0.000 0.849 168 K HN 0.401 nan 8.250 nan 0.000 0.500 169 S N -2.146 113.541 115.700 -0.021 0.000 2.523 169 S HA 0.007 4.477 4.470 -0.000 0.000 0.217 169 S C 1.540 176.127 174.600 -0.023 0.000 0.996 169 S CA -0.166 58.023 58.200 -0.018 0.000 0.921 169 S CB 0.395 63.585 63.200 -0.016 0.000 0.829 169 S HN 0.080 nan 8.310 nan 0.000 0.495 170 T N 1.256 115.792 114.554 -0.030 0.000 2.812 170 T HA 0.314 4.664 4.350 -0.000 0.000 0.264 170 T C 1.825 176.492 174.700 -0.055 0.000 1.042 170 T CA 1.136 63.212 62.100 -0.041 0.000 1.140 170 T CB -0.917 67.922 68.868 -0.049 0.000 0.870 170 T HN 1.027 nan 8.240 nan 0.000 0.445 171 G N 0.985 109.752 108.800 -0.055 0.000 2.175 171 G HA2 -0.215 3.745 3.960 -0.000 0.000 0.244 171 G HA3 -0.215 3.745 3.960 -0.000 0.000 0.244 171 G C 0.132 174.937 174.900 -0.158 0.000 0.982 171 G CA -0.093 44.967 45.100 -0.067 0.000 0.641 171 G HN 0.507 nan 8.290 nan 0.000 0.527 172 L N 1.382 122.512 121.223 -0.155 0.000 2.482 172 L HA 0.299 4.639 4.340 -0.000 0.000 0.273 172 L C 1.024 177.779 176.870 -0.192 0.000 1.228 172 L CA -0.660 54.039 54.840 -0.235 0.000 0.827 172 L CB 0.270 42.262 42.059 -0.113 0.000 1.099 172 L HN 0.188 nan 8.230 nan 0.000 0.494 173 H N 1.807 120.902 119.070 0.041 0.000 2.582 173 H HA 0.121 4.677 4.556 -0.000 0.000 0.345 173 H C -1.600 173.771 175.328 0.072 0.000 1.104 173 H CA -2.256 53.828 56.048 0.060 0.000 1.390 173 H CB 0.791 30.599 29.762 0.077 0.000 1.461 173 H HN 0.321 nan 8.280 nan 0.000 0.551 174 P HA -0.249 nan 4.420 nan 0.000 0.220 174 P C 1.476 178.871 177.300 0.158 0.000 1.155 174 P CA 1.449 64.635 63.100 0.143 0.000 0.880 174 P CB -0.032 31.751 31.700 0.137 0.000 0.790 175 F N 0.084 120.067 119.950 0.055 0.000 2.293 175 F HA -0.116 4.411 4.527 -0.000 0.000 0.300 175 F C 1.858 177.676 175.800 0.030 0.000 1.086 175 F CA 1.356 59.373 58.000 0.027 0.000 1.375 175 F CB -0.383 38.630 39.000 0.022 0.000 1.045 175 F HN -0.039 nan 8.300 nan 0.000 0.516 176 E N -0.496 119.711 120.200 0.012 0.000 2.033 176 E HA -0.062 4.288 4.350 -0.000 0.000 0.189 176 E C 1.513 178.050 176.600 -0.104 0.000 0.979 176 E CA 1.100 57.452 56.400 -0.080 0.000 0.802 176 E CB -0.270 29.437 29.700 0.012 0.000 0.763 176 E HN 0.079 nan 8.360 nan 0.000 0.449 177 V N 0.805 120.694 119.914 -0.042 0.000 3.306 177 V HA -0.026 4.094 4.120 -0.000 0.000 0.309 177 V C 0.681 176.736 176.094 -0.064 0.000 1.173 177 V CA 1.093 63.366 62.300 -0.044 0.000 1.324 177 V CB -1.332 30.481 31.823 -0.015 0.000 1.036 177 V HN 0.332 nan 8.190 nan 0.000 0.420 178 A N -1.361 121.386 122.820 -0.122 0.000 1.621 178 A HA 0.127 4.447 4.320 -0.000 0.000 0.212 178 A C 1.819 179.295 177.584 -0.180 0.000 1.760 178 A CA -0.045 51.911 52.037 -0.135 0.000 1.251 178 A CB -0.022 18.887 19.000 -0.151 0.000 1.168 178 A HN 0.287 nan 8.150 nan 0.000 0.463 179 Q N 0.520 120.125 119.800 -0.325 0.000 2.181 179 Q HA -0.086 4.254 4.340 -0.000 0.000 0.205 179 Q C 2.005 177.925 176.000 -0.134 0.000 0.980 179 Q CA 1.336 56.969 55.803 -0.284 0.000 0.862 179 Q CB -0.338 28.152 28.738 -0.413 0.000 0.905 179 Q HN 0.712 nan 8.270 nan 0.000 0.429 180 L N -0.733 120.424 121.223 -0.110 0.000 2.056 180 L HA -0.120 4.220 4.340 -0.000 0.000 0.207 180 L C 2.288 179.149 176.870 -0.015 0.000 1.078 180 L CA 1.286 56.094 54.840 -0.052 0.000 0.749 180 L CB -0.764 41.266 42.059 -0.047 0.000 0.901 180 L HN 0.273 nan 8.230 nan 0.000 0.433 181 G N -0.905 107.884 108.800 -0.019 0.000 2.443 181 G HA2 -0.198 3.762 3.960 -0.000 0.000 0.219 181 G HA3 -0.198 3.762 3.960 -0.000 0.000 0.219 181 G C 1.399 176.366 174.900 0.112 0.000 1.131 181 G CA 0.911 46.028 45.100 0.029 0.000 0.775 181 G HN 0.505 nan 8.290 nan 0.000 0.547 182 S N -0.775 114.960 115.700 0.059 0.000 2.568 182 S HA 0.518 4.988 4.470 -0.000 0.000 0.232 182 S C 0.169 174.799 174.600 0.050 0.000 0.975 182 S CA -0.482 57.768 58.200 0.083 0.000 0.949 182 S CB 0.209 63.452 63.200 0.071 0.000 0.829 182 S HN 0.098 nan 8.310 nan 0.000 0.479 183 L N 2.230 123.469 121.223 0.027 0.000 2.376 183 L HA 0.687 5.027 4.340 -0.000 0.000 0.275 183 L C 0.223 177.097 176.870 0.006 0.000 0.987 183 L CA -0.950 53.897 54.840 0.012 0.000 0.828 183 L CB 1.740 43.796 42.059 -0.006 0.000 1.249 183 L HN 0.238 nan 8.230 nan 0.000 0.409 184 A N 2.391 125.206 122.820 -0.007 0.000 2.520 184 A HA 0.353 4.673 4.320 -0.000 0.000 0.235 184 A C -0.315 177.261 177.584 -0.013 0.000 1.065 184 A CA 0.203 52.227 52.037 -0.022 0.000 0.764 184 A CB 0.089 19.063 19.000 -0.042 0.000 1.002 184 A HN 0.794 nan 8.150 nan 0.000 0.502 185 C N 1.773 121.065 119.300 -0.013 0.000 2.947 185 C HA 0.359 4.819 4.460 -0.000 0.000 0.401 185 C C 0.397 175.381 174.990 -0.011 0.000 1.019 185 C CA -0.766 58.246 59.018 -0.010 0.000 1.230 185 C CB 1.249 28.985 27.740 -0.006 0.000 1.644 185 C HN 0.996 nan 8.230 nan 0.000 0.523 186 D N 0.734 121.126 120.400 -0.012 0.000 2.431 186 D HA 0.087 4.727 4.640 -0.000 0.000 0.235 186 D C 0.715 177.010 176.300 -0.008 0.000 0.980 186 D CA 0.967 54.960 54.000 -0.012 0.000 0.912 186 D CB 0.496 41.287 40.800 -0.015 0.000 1.056 186 D HN 0.592 nan 8.370 nan 0.000 0.494 187 T N -0.143 114.407 114.554 -0.007 0.000 2.949 187 T HA 0.543 4.893 4.350 -0.000 0.000 0.287 187 T C 1.084 175.781 174.700 -0.004 0.000 1.034 187 T CA -0.478 61.619 62.100 -0.005 0.000 1.018 187 T CB 2.213 71.078 68.868 -0.004 0.000 1.135 187 T HN -0.070 nan 8.240 nan 0.000 0.532 188 A N 0.223 123.041 122.820 -0.003 0.000 2.014 188 A HA -0.052 4.268 4.320 -0.000 0.000 0.218 188 A C 1.927 179.510 177.584 -0.001 0.000 1.163 188 A CA 1.237 53.273 52.037 -0.002 0.000 0.652 188 A CB -0.544 18.454 19.000 -0.002 0.000 0.808 188 A HN 0.843 nan 8.150 nan 0.000 0.449 189 D N -0.370 120.030 120.400 -0.000 0.000 2.103 189 D HA -0.151 4.489 4.640 -0.000 0.000 0.199 189 D C 1.885 178.186 176.300 0.002 0.000 0.978 189 D CA 1.363 55.364 54.000 0.002 0.000 0.829 189 D CB -0.180 40.621 40.800 0.002 0.000 0.981 189 D HN 0.631 nan 8.370 nan 0.000 0.464 190 E N -0.126 120.074 120.200 0.000 0.000 2.209 190 E HA -0.178 4.172 4.350 -0.000 0.000 0.196 190 E C 1.631 178.231 176.600 0.000 0.000 0.993 190 E CA 1.080 57.480 56.400 0.000 0.000 0.819 190 E CB 0.085 29.783 29.700 -0.003 0.000 0.745 190 E HN 0.239 nan 8.360 nan 0.000 0.477 191 A N 1.393 124.213 122.820 -0.001 0.000 1.903 191 A HA -0.045 4.275 4.320 -0.000 0.000 0.217 191 A C 1.694 179.279 177.584 0.001 0.000 1.387 191 A CA 0.878 52.913 52.037 -0.003 0.000 0.604 191 A CB -0.328 18.669 19.000 -0.006 0.000 1.043 191 A HN 0.078 nan 8.150 nan 0.000 0.481 192 K N 0.129 120.531 120.400 0.003 0.000 2.588 192 K HA -0.118 4.202 4.320 -0.000 0.000 0.196 192 K C 1.082 177.689 176.600 0.013 0.000 1.044 192 K CA 1.411 57.702 56.287 0.008 0.000 0.934 192 K CB -0.464 32.040 32.500 0.007 0.000 0.773 192 K HN 0.486 nan 8.250 nan 0.000 0.489 193 T N 0.433 114.994 114.554 0.012 0.000 3.056 193 T HA 0.172 4.522 4.350 -0.000 0.000 0.243 193 T C 1.403 176.115 174.700 0.020 0.000 0.995 193 T CA -0.112 61.998 62.100 0.016 0.000 1.091 193 T CB 0.325 69.200 68.868 0.012 0.000 0.990 193 T HN 0.078 nan 8.240 nan 0.000 0.464 194 L N 1.215 122.447 121.223 0.016 0.000 2.627 194 L HA 0.418 4.758 4.340 -0.000 0.000 0.233 194 L C 0.098 176.980 176.870 0.019 0.000 1.144 194 L CA 0.691 55.542 54.840 0.018 0.000 0.892 194 L CB -0.001 42.065 42.059 0.011 0.000 1.039 194 L HN 0.231 nan 8.230 nan 0.000 0.442 195 I N -0.227 120.356 120.570 0.022 0.000 2.857 195 I HA 0.105 4.275 4.170 -0.000 0.000 0.314 195 I C -1.615 174.527 176.117 0.043 0.000 1.527 195 I CA -0.670 60.647 61.300 0.029 0.000 0.786 195 I CB 1.137 39.134 38.000 -0.004 0.000 2.127 195 I HN -0.149 nan 8.210 nan 0.000 0.596 196 P HA -0.227 nan 4.420 nan 0.000 0.219 196 P C 1.418 178.752 177.300 0.057 0.000 1.144 196 P CA 1.540 64.669 63.100 0.048 0.000 0.806 196 P CB 0.002 31.730 31.700 0.047 0.000 0.771 197 S N -1.666 114.083 115.700 0.081 0.000 2.584 197 S HA -0.034 4.436 4.470 -0.000 0.000 0.240 197 S C 1.809 176.455 174.600 0.076 0.000 0.975 197 S CA 0.484 58.742 58.200 0.097 0.000 0.949 197 S CB -1.248 62.042 63.200 0.151 0.000 0.761 197 S HN 0.151 nan 8.310 nan 0.000 0.536 198 L N 0.327 121.580 121.223 0.049 0.000 2.262 198 L HA 0.084 4.424 4.340 -0.000 0.000 0.197 198 L C 2.179 179.062 176.870 0.020 0.000 1.073 198 L CA 0.356 55.211 54.840 0.025 0.000 0.800 198 L CB -0.880 41.186 42.059 0.012 0.000 0.987 198 L HN 0.161 nan 8.230 nan 0.000 0.470 199 N N 0.759 119.472 118.700 0.021 0.000 1.536 199 N HA -0.343 4.397 4.740 -0.000 0.000 0.117 199 N C 1.125 176.643 175.510 0.013 0.000 0.405 199 N CA 2.534 55.595 53.050 0.018 0.000 0.798 199 N CB -0.659 37.842 38.487 0.022 0.000 0.652 199 N HN 0.431 nan 8.380 nan 0.000 1.408 200 N N -0.386 118.323 118.700 0.015 0.000 2.181 200 N HA 0.089 4.829 4.740 -0.000 0.000 0.207 200 N C 0.391 175.904 175.510 0.005 0.000 1.182 200 N CA -0.030 53.027 53.050 0.011 0.000 0.893 200 N CB 0.500 38.996 38.487 0.015 0.000 1.032 200 N HN 0.342 nan 8.380 nan 0.000 0.513 201 K N 0.765 121.165 120.400 0.001 0.000 2.551 201 K HA 0.227 4.547 4.320 -0.000 0.000 0.192 201 K C 0.057 176.643 176.600 -0.023 0.000 1.027 201 K CA 0.451 56.729 56.287 -0.015 0.000 1.059 201 K CB 0.913 33.393 32.500 -0.033 0.000 0.831 201 K HN 0.139 nan 8.250 nan 0.000 0.508 202 I N 0.539 121.101 120.570 -0.014 0.000 2.739 202 I HA -0.074 4.096 4.170 -0.000 0.000 0.288 202 I C -0.682 175.430 176.117 -0.009 0.000 1.582 202 I CA -0.493 60.798 61.300 -0.015 0.000 1.035 202 I CB 2.187 40.175 38.000 -0.020 0.000 1.432 202 I HN 0.025 nan 8.210 nan 0.000 0.444 203 S N 4.107 119.803 115.700 -0.008 0.000 2.572 203 S HA 0.118 4.588 4.470 -0.000 0.000 0.279 203 S C 0.733 175.331 174.600 -0.005 0.000 1.341 203 S CA -0.307 57.890 58.200 -0.005 0.000 1.043 203 S CB 1.114 64.312 63.200 -0.005 0.000 0.887 203 S HN 0.636 nan 8.310 nan 0.000 0.516 204 D N 1.674 122.072 120.400 -0.003 0.000 2.123 204 D HA -0.150 4.490 4.640 -0.000 0.000 0.196 204 D C 1.157 177.454 176.300 -0.004 0.000 0.992 204 D CA 1.542 55.540 54.000 -0.003 0.000 0.833 204 D CB -0.163 40.636 40.800 -0.002 0.000 0.954 204 D HN 0.653 nan 8.370 nan 0.000 0.455 205 D N 1.166 121.563 120.400 -0.003 0.000 2.088 205 D HA -0.146 4.494 4.640 -0.000 0.000 0.191 205 D C 2.020 178.317 176.300 -0.004 0.000 0.992 205 D CA 0.910 54.907 54.000 -0.004 0.000 0.831 205 D CB -0.250 40.548 40.800 -0.003 0.000 0.973 205 D HN 0.347 nan 8.370 nan 0.000 0.447 206 E N 0.321 120.517 120.200 -0.006 0.000 2.021 206 E HA -0.198 4.152 4.350 -0.000 0.000 0.200 206 E C 2.210 178.806 176.600 -0.007 0.000 1.015 206 E CA 0.541 56.937 56.400 -0.007 0.000 0.824 206 E CB -0.352 29.343 29.700 -0.009 0.000 0.762 206 E HN 0.086 nan 8.360 nan 0.000 0.454 207 L N 1.497 122.714 121.223 -0.009 0.000 2.357 207 L HA -0.215 4.125 4.340 -0.000 0.000 0.220 207 L C 1.849 178.715 176.870 -0.006 0.000 1.123 207 L CA 1.758 56.593 54.840 -0.009 0.000 0.782 207 L CB -0.225 41.828 42.059 -0.009 0.000 0.910 207 L HN 0.081 nan 8.230 nan 0.000 0.442 208 E N -1.268 118.929 120.200 -0.005 0.000 2.216 208 E HA -0.047 4.303 4.350 -0.000 0.000 0.192 208 E C 2.231 178.829 176.600 -0.002 0.000 0.973 208 E CA 0.221 56.619 56.400 -0.004 0.000 0.851 208 E CB 0.073 29.770 29.700 -0.004 0.000 0.804 208 E HN 0.450 nan 8.360 nan 0.000 0.477 209 R N 0.225 120.723 120.500 -0.003 0.000 2.066 209 R HA -0.042 4.298 4.340 -0.000 0.000 0.232 209 R C 2.333 178.633 176.300 0.001 0.000 1.131 209 R CA 1.288 57.388 56.100 -0.001 0.000 0.955 209 R CB -0.282 30.017 30.300 -0.002 0.000 0.851 209 R HN 0.253 nan 8.270 nan 0.000 0.432 210 I N 1.124 121.693 120.570 -0.001 0.000 2.208 210 I HA -0.315 3.855 4.170 -0.000 0.000 0.245 210 I C 2.231 178.352 176.117 0.007 0.000 1.097 210 I CA 1.409 62.709 61.300 0.000 0.000 1.363 210 I CB -0.297 37.700 38.000 -0.006 0.000 1.051 210 I HN 0.176 nan 8.210 nan 0.000 0.413 211 L N 0.320 121.545 121.223 0.004 0.000 2.141 211 L HA -0.198 4.142 4.340 -0.000 0.000 0.209 211 L C 2.547 179.422 176.870 0.009 0.000 1.094 211 L CA 1.326 56.171 54.840 0.007 0.000 0.763 211 L CB -0.432 41.628 42.059 0.001 0.000 0.908 211 L HN 0.185 nan 8.230 nan 0.000 0.437 212 K N -0.018 120.386 120.400 0.006 0.000 2.001 212 K HA -0.154 4.166 4.320 -0.000 0.000 0.208 212 K C 1.869 178.476 176.600 0.012 0.000 1.048 212 K CA 1.232 57.522 56.287 0.005 0.000 0.932 212 K CB -0.101 32.401 32.500 0.002 0.000 0.715 212 K HN 0.270 nan 8.250 nan 0.000 0.437 213 E N 0.854 121.063 120.200 0.015 0.000 2.472 213 E HA -0.121 4.229 4.350 -0.000 0.000 0.200 213 E C 1.842 178.469 176.600 0.044 0.000 1.046 213 E CA 0.409 56.823 56.400 0.024 0.000 0.871 213 E CB 0.066 29.776 29.700 0.017 0.000 0.806 213 E HN 0.293 nan 8.360 nan 0.000 0.533 214 L N 0.320 121.571 121.223 0.047 0.000 2.034 214 L HA -0.120 4.220 4.340 -0.000 0.000 0.203 214 L C 2.594 179.509 176.870 0.076 0.000 1.074 214 L CA 1.274 56.166 54.840 0.087 0.000 0.748 214 L CB -0.556 41.549 42.059 0.077 0.000 0.905 214 L HN 0.151 nan 8.230 nan 0.000 0.439 215 S N -0.545 115.171 115.700 0.027 0.000 2.469 215 S HA -0.142 4.328 4.470 -0.000 0.000 0.238 215 S C 1.484 176.082 174.600 -0.004 0.000 0.998 215 S CA 1.278 59.474 58.200 -0.008 0.000 0.957 215 S CB -0.493 62.694 63.200 -0.020 0.000 0.764 215 S HN 0.377 nan 8.310 nan 0.000 0.514 216 N N 1.735 120.446 118.700 0.019 0.000 2.173 216 N HA 0.219 4.959 4.740 -0.000 0.000 0.184 216 N C 1.557 177.088 175.510 0.036 0.000 1.025 216 N CA 1.133 54.195 53.050 0.019 0.000 0.852 216 N CB -0.434 38.066 38.487 0.022 0.000 0.998 216 N HN 0.368 nan 8.380 nan 0.000 0.427 217 L N 0.598 121.867 121.223 0.075 0.000 2.313 217 L HA 0.038 4.378 4.340 -0.000 0.000 0.214 217 L C 0.657 177.610 176.870 0.138 0.000 1.119 217 L CA 0.185 55.102 54.840 0.129 0.000 0.809 217 L CB -0.336 41.834 42.059 0.186 0.000 0.933 217 L HN 0.249 nan 8.230 nan 0.000 0.449 218 E N 2.012 122.241 120.200 0.049 0.000 2.558 218 E HA -0.086 4.264 4.350 -0.000 0.000 0.235 218 E C -0.207 176.290 176.600 -0.172 0.000 1.217 218 E CA -0.311 55.974 56.400 -0.191 0.000 0.955 218 E CB 0.038 29.621 29.700 -0.195 0.000 1.027 218 E HN 0.116 nan 8.360 nan 0.000 0.491 219 T N 4.158 118.615 114.554 -0.163 0.000 2.923 219 T HA -0.056 4.294 4.350 -0.000 0.000 0.320 219 T C 0.862 175.536 174.700 -0.043 0.000 1.074 219 T CA 0.084 62.157 62.100 -0.045 0.000 1.131 219 T CB 0.383 69.263 68.868 0.019 0.000 1.058 219 T HN 0.382 nan 8.240 nan 0.000 0.535 220 L N 1.110 122.348 121.223 0.026 0.000 2.671 220 L HA 0.475 4.815 4.340 -0.000 0.000 0.188 220 L C -0.270 176.757 176.870 0.260 0.000 1.165 220 L CA -0.530 54.346 54.840 0.060 0.000 0.926 220 L CB 0.211 42.294 42.059 0.038 0.000 1.664 220 L HN 0.556 nan 8.230 nan 0.000 0.512 221 Y N 0.000 120.259 120.300 -0.069 0.000 2.660 221 Y HA 0.000 4.550 4.550 -0.000 0.000 0.201 221 Y CA 0.000 58.061 58.100 -0.064 0.000 1.940 221 Y CB 0.000 38.412 38.460 -0.080 0.000 1.050 221 Y HN 0.000 nan 8.280 nan 0.000 0.758