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 2ja7_1_D DATA FIRST_RESID 4 DATA SEQUENCE STSTFQTRRR RLKKVEEEEN AATLQLGQEF QLKQINHQGE EEELIALNLS DATA SEQUENCE EARLVIKEAL VERRRAFKRS QKKXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXTREKEL 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 0.000 174.603 174.600 0.004 0.000 1.055 4 S CA 0.000 58.201 58.200 0.001 0.000 1.107 4 S CB 0.000 63.200 63.200 -0.001 0.000 0.593 5 T N 2.078 116.633 114.554 0.002 0.000 3.929 5 T HA 0.343 4.693 4.350 -0.000 0.000 0.156 5 T C -0.426 174.277 174.700 0.005 0.000 0.507 5 T CA 0.390 62.494 62.100 0.008 0.000 0.939 5 T CB -0.892 67.987 68.868 0.018 0.000 1.337 5 T HN 1.500 nan 8.240 nan 0.000 0.526 6 S N 1.641 117.335 115.700 -0.010 0.000 2.525 6 S HA 0.247 4.717 4.470 -0.000 0.000 0.282 6 S C 0.501 175.098 174.600 -0.006 0.000 1.324 6 S CA 0.304 58.490 58.200 -0.023 0.000 1.025 6 S CB 0.827 63.997 63.200 -0.051 0.000 0.820 6 S HN 0.814 nan 8.310 nan 0.000 0.514 7 T N 1.369 115.916 114.554 -0.012 0.000 2.892 7 T HA 0.359 4.709 4.350 -0.000 0.000 0.311 7 T C -0.146 174.592 174.700 0.062 0.000 1.033 7 T CA -0.749 61.370 62.100 0.032 0.000 0.991 7 T CB -0.618 68.247 68.868 -0.005 0.000 0.981 7 T HN 0.520 nan 8.240 nan 0.000 0.457 8 F N 4.013 123.958 119.950 -0.010 0.000 2.161 8 F HA -0.077 4.449 4.527 -0.000 0.000 0.132 8 F C 0.834 176.625 175.800 -0.015 0.000 1.168 8 F CA 1.308 59.306 58.000 -0.002 0.000 0.688 8 F CB -0.252 38.758 39.000 0.017 0.000 0.511 8 F HN 0.638 nan 8.300 nan 0.000 0.757 9 Q N 0.564 120.382 119.800 0.030 0.000 2.869 9 Q HA 0.057 4.397 4.340 -0.000 0.000 0.213 9 Q C -0.358 175.626 176.000 -0.027 0.000 0.762 9 Q CA -0.164 55.653 55.803 0.023 0.000 1.065 9 Q CB 0.430 29.194 28.738 0.043 0.000 1.594 9 Q HN 0.058 nan 8.270 nan 0.000 0.503 10 T N 3.905 118.432 114.554 -0.045 0.000 3.462 10 T HA 0.215 4.565 4.350 -0.000 0.000 0.257 10 T C -0.208 174.473 174.700 -0.031 0.000 1.015 10 T CA -0.143 61.929 62.100 -0.047 0.000 1.135 10 T CB -0.221 68.614 68.868 -0.056 0.000 1.061 10 T HN 0.271 nan 8.240 nan 0.000 0.772 11 R N 3.878 124.360 120.500 -0.030 0.000 2.288 11 R HA 0.110 4.450 4.340 -0.000 0.000 0.330 11 R C 0.692 176.977 176.300 -0.024 0.000 1.069 11 R CA -0.307 55.778 56.100 -0.025 0.000 0.941 11 R CB 0.079 30.361 30.300 -0.029 0.000 0.998 11 R HN 0.614 nan 8.270 nan 0.000 0.452 12 R N 4.106 124.594 120.500 -0.020 0.000 2.630 12 R HA -0.062 4.278 4.340 -0.000 0.000 0.286 12 R C -0.432 175.858 176.300 -0.017 0.000 1.391 12 R CA -0.212 55.877 56.100 -0.018 0.000 1.027 12 R CB 0.031 30.322 30.300 -0.015 0.000 1.099 12 R HN 0.306 nan 8.270 nan 0.000 0.525 13 R N 3.248 123.736 120.500 -0.018 0.000 2.272 13 R HA 0.113 4.453 4.340 -0.000 0.000 0.334 13 R C -0.485 175.806 176.300 -0.014 0.000 1.117 13 R CA -0.154 55.936 56.100 -0.017 0.000 0.966 13 R CB 0.181 30.470 30.300 -0.018 0.000 1.049 13 R HN 0.344 nan 8.270 nan 0.000 0.477 14 R N 3.522 124.015 120.500 -0.013 0.000 3.171 14 R HA 0.135 4.475 4.340 -0.000 0.000 0.241 14 R C 0.150 176.444 176.300 -0.010 0.000 1.421 14 R CA -0.380 55.714 56.100 -0.011 0.000 1.444 14 R CB 0.042 30.336 30.300 -0.010 0.000 1.247 14 R HN 0.659 nan 8.270 nan 0.000 0.636 15 L N 1.175 122.392 121.223 -0.010 0.000 3.461 15 L HA -0.406 3.934 4.340 -0.000 0.000 0.094 15 L C 0.161 177.026 176.870 -0.009 0.000 4.424 15 L CA 2.368 57.202 54.840 -0.009 0.000 0.523 15 L CB -0.663 41.392 42.059 -0.008 0.000 3.542 15 L HN 0.568 nan 8.230 nan 0.000 0.792 16 K N 1.354 121.749 120.400 -0.008 0.000 2.449 16 K HA 0.101 4.421 4.320 -0.000 0.000 0.237 16 K C -0.130 176.465 176.600 -0.009 0.000 1.265 16 K CA -0.059 56.223 56.287 -0.008 0.000 1.193 16 K CB -0.141 32.355 32.500 -0.007 0.000 1.515 16 K HN 0.311 nan 8.250 nan 0.000 0.259 17 K N 1.620 122.015 120.400 -0.009 0.000 2.110 17 K HA 0.089 4.408 4.320 -0.000 0.000 0.260 17 K C -1.038 175.556 176.600 -0.009 0.000 1.126 17 K CA -0.123 56.157 56.287 -0.010 0.000 1.005 17 K CB 0.429 32.923 32.500 -0.011 0.000 1.336 17 K HN 0.387 nan 8.250 nan 0.000 0.369 18 V N 4.473 124.382 119.914 -0.009 0.000 2.614 18 V HA 0.336 4.456 4.120 -0.000 0.000 0.281 18 V C -0.993 175.097 176.094 -0.008 0.000 1.031 18 V CA -0.102 62.193 62.300 -0.008 0.000 0.899 18 V CB 1.136 32.955 31.823 -0.006 0.000 1.037 18 V HN 0.859 nan 8.190 nan 0.000 0.456 19 E N 3.771 123.966 120.200 -0.008 0.000 1.769 19 E HA -0.026 4.324 4.350 -0.000 0.000 0.172 19 E C -0.483 176.112 176.600 -0.009 0.000 0.799 19 E CA -0.353 56.042 56.400 -0.008 0.000 1.207 19 E CB -0.559 29.135 29.700 -0.009 0.000 3.012 19 E HN 0.564 nan 8.360 nan 0.000 0.607 20 E N 4.101 124.296 120.200 -0.009 0.000 2.188 20 E HA -0.050 4.300 4.350 -0.000 0.000 0.243 20 E C 0.860 177.456 176.600 -0.007 0.000 1.269 20 E CA 0.641 57.036 56.400 -0.008 0.000 0.979 20 E CB -0.174 29.522 29.700 -0.007 0.000 1.076 20 E HN 0.437 nan 8.360 nan 0.000 0.452 21 E N 2.662 122.858 120.200 -0.008 0.000 2.494 21 E HA -0.118 4.232 4.350 -0.000 0.000 0.262 21 E C 0.489 177.085 176.600 -0.006 0.000 1.294 21 E CA -0.071 56.325 56.400 -0.007 0.000 1.062 21 E CB 0.487 30.181 29.700 -0.010 0.000 0.982 21 E HN 0.295 nan 8.360 nan 0.000 0.495 22 E N 0.771 120.967 120.200 -0.007 0.000 2.342 22 E HA 0.214 4.564 4.350 -0.000 0.000 0.257 22 E C -0.436 176.158 176.600 -0.011 0.000 1.150 22 E CA -0.628 55.768 56.400 -0.007 0.000 0.926 22 E CB 0.225 29.921 29.700 -0.007 0.000 1.074 22 E HN 0.419 nan 8.360 nan 0.000 0.449 23 N N -0.196 118.496 118.700 -0.013 0.000 2.518 23 N HA 0.516 5.256 4.740 -0.000 0.000 0.254 23 N C -1.124 174.367 175.510 -0.032 0.000 0.979 23 N CA -0.358 52.677 53.050 -0.026 0.000 0.930 23 N CB 1.654 40.127 38.487 -0.024 0.000 1.152 23 N HN 0.614 nan 8.380 nan 0.000 0.505 24 A N 0.764 123.561 122.820 -0.038 0.000 2.569 24 A HA 0.747 5.067 4.320 -0.000 0.000 0.290 24 A C -0.452 177.117 177.584 -0.025 0.000 1.136 24 A CA -0.694 51.329 52.037 -0.022 0.000 0.710 24 A CB 0.980 19.977 19.000 -0.006 0.000 1.303 24 A HN 0.494 nan 8.150 nan 0.000 0.413 25 A N 0.605 123.437 122.820 0.020 0.000 2.958 25 A HA 0.461 4.781 4.320 -0.000 0.000 0.247 25 A C 0.508 178.126 177.584 0.056 0.000 1.679 25 A CA 0.808 52.890 52.037 0.075 0.000 1.345 25 A CB -1.314 17.771 19.000 0.141 0.000 1.013 25 A HN 0.761 nan 8.150 nan 0.000 0.641 26 T N 0.160 114.723 114.554 0.014 0.000 3.228 26 T HA 0.283 4.633 4.350 -0.000 0.000 0.278 26 T C 0.683 175.369 174.700 -0.023 0.000 1.014 26 T CA -0.288 61.815 62.100 0.004 0.000 0.904 26 T CB -0.546 68.318 68.868 -0.006 0.000 1.110 26 T HN 0.549 nan 8.240 nan 0.000 0.541 27 L N 0.570 121.780 121.223 -0.021 0.000 3.976 27 L HA -0.231 4.109 4.340 -0.000 0.000 0.418 27 L C 0.250 177.044 176.870 -0.126 0.000 1.177 27 L CA 0.788 55.574 54.840 -0.089 0.000 0.968 27 L CB -1.480 40.486 42.059 -0.155 0.000 1.933 27 L HN 0.487 nan 8.230 nan 0.000 0.976 28 Q N 1.082 120.834 119.800 -0.081 0.000 2.563 28 Q HA 0.498 4.838 4.340 -0.000 0.000 0.232 28 Q C -0.153 175.818 176.000 -0.050 0.000 1.106 28 Q CA -0.229 55.539 55.803 -0.059 0.000 0.913 28 Q CB 0.938 29.653 28.738 -0.038 0.000 1.175 28 Q HN 0.406 nan 8.270 nan 0.000 0.540 29 L N 0.187 121.392 121.223 -0.031 0.000 2.399 29 L HA 0.523 4.863 4.340 -0.000 0.000 0.265 29 L C 1.110 178.038 176.870 0.097 0.000 1.089 29 L CA -0.895 53.960 54.840 0.025 0.000 0.802 29 L CB 0.556 42.650 42.059 0.057 0.000 1.180 29 L HN 0.513 nan 8.230 nan 0.000 0.454 30 G N 0.215 109.112 108.800 0.162 0.000 2.707 30 G HA2 -0.109 3.851 3.960 -0.000 0.000 0.231 30 G HA3 -0.109 3.851 3.960 -0.000 0.000 0.231 30 G C 0.594 175.484 174.900 -0.015 0.000 1.246 30 G CA -0.149 45.000 45.100 0.081 0.000 0.852 30 G HN 0.865 nan 8.290 nan 0.000 0.584 31 Q N 0.017 119.777 119.800 -0.068 0.000 2.217 31 Q HA -0.186 4.154 4.340 -0.000 0.000 0.209 31 Q C 1.990 177.869 176.000 -0.202 0.000 0.988 31 Q CA 1.660 57.405 55.803 -0.096 0.000 0.878 31 Q CB -0.000 28.689 28.738 -0.080 0.000 0.909 31 Q HN 0.696 nan 8.270 nan 0.000 0.424 32 E N -0.508 119.451 120.200 -0.400 0.000 2.516 32 E HA -0.066 4.284 4.350 -0.000 0.000 0.199 32 E C -0.464 175.411 176.600 -1.208 0.000 1.069 32 E CA 0.536 56.472 56.400 -0.773 0.000 0.876 32 E CB 0.155 29.272 29.700 -0.973 0.000 0.843 32 E HN 0.288 nan 8.360 nan 0.000 0.530 33 F N -0.280 119.674 119.950 0.006 0.000 2.605 33 F HA 0.248 4.775 4.527 -0.000 0.000 0.391 33 F C 0.225 176.041 175.800 0.028 0.000 1.429 33 F CA -0.819 57.191 58.000 0.017 0.000 1.138 33 F CB 0.275 39.274 39.000 -0.002 0.000 1.198 33 F HN -0.237 nan 8.300 nan 0.000 0.516 34 Q N 0.452 120.305 119.800 0.087 0.000 2.471 34 Q HA 0.144 4.484 4.340 -0.000 0.000 0.223 34 Q C 1.177 177.252 176.000 0.126 0.000 1.045 34 Q CA -0.471 55.376 55.803 0.074 0.000 0.956 34 Q CB 1.268 30.021 28.738 0.026 0.000 1.249 34 Q HN 0.367 nan 8.270 nan 0.000 0.549 35 L N 0.803 122.097 121.223 0.118 0.000 2.376 35 L HA -0.068 4.272 4.340 -0.000 0.000 0.219 35 L C 0.031 176.963 176.870 0.103 0.000 1.133 35 L CA 1.663 56.604 54.840 0.168 0.000 0.816 35 L CB 0.096 42.259 42.059 0.172 0.000 0.933 35 L HN 0.397 nan 8.230 nan 0.000 0.449 36 K N 1.407 121.847 120.400 0.067 0.000 2.385 36 K HA 0.217 4.536 4.320 -0.000 0.000 0.229 36 K C -0.346 176.275 176.600 0.034 0.000 1.089 36 K CA -0.191 56.122 56.287 0.043 0.000 1.060 36 K CB 0.407 32.925 32.500 0.029 0.000 1.698 36 K HN 0.386 nan 8.250 nan 0.000 0.469 37 Q N 1.370 121.192 119.800 0.037 0.000 2.194 37 Q HA 0.564 4.904 4.340 -0.000 0.000 0.245 37 Q C -0.509 175.496 176.000 0.009 0.000 0.993 37 Q CA -0.905 54.914 55.803 0.027 0.000 0.930 37 Q CB 1.248 30.009 28.738 0.037 0.000 1.238 37 Q HN 0.276 nan 8.270 nan 0.000 0.486 38 I N 1.589 122.164 120.570 0.007 0.000 2.404 38 I HA 0.313 4.483 4.170 -0.000 0.000 0.293 38 I C -0.509 175.473 176.117 -0.225 0.000 0.992 38 I CA -0.964 60.306 61.300 -0.049 0.000 1.149 38 I CB 1.708 39.738 38.000 0.051 0.000 1.315 38 I HN 0.721 nan 8.210 nan 0.000 0.446 39 N N 4.002 122.524 118.700 -0.297 0.000 2.483 39 N HA 0.049 4.789 4.740 -0.000 0.000 0.269 39 N C 1.488 176.496 175.510 -0.837 0.000 1.209 39 N CA -0.189 52.626 53.050 -0.392 0.000 0.969 39 N CB 0.664 39.026 38.487 -0.210 0.000 1.173 39 N HN 0.618 nan 8.380 nan 0.000 0.475 40 H N 1.575 120.128 119.070 -0.862 0.000 2.319 40 H HA -0.153 4.403 4.556 -0.000 0.000 0.299 40 H C 0.706 175.837 175.328 -0.328 0.000 1.092 40 H CA 1.850 57.360 56.048 -0.897 0.000 1.302 40 H CB -0.352 29.278 29.762 -0.220 0.000 1.373 40 H HN 0.711 nan 8.280 nan 0.000 0.497 41 Q N 0.600 119.728 119.800 -1.120 0.000 2.449 41 Q HA -0.038 4.302 4.340 -0.000 0.000 0.214 41 Q C 1.391 177.231 176.000 -0.266 0.000 0.986 41 Q CA 1.123 56.529 55.803 -0.660 0.000 0.893 41 Q CB -0.010 28.401 28.738 -0.545 0.000 0.940 41 Q HN 0.894 nan 8.270 nan 0.000 0.477 42 G N -0.036 108.616 108.800 -0.246 0.000 2.195 42 G HA2 -0.228 3.732 3.960 -0.000 0.000 0.224 42 G HA3 -0.228 3.732 3.960 -0.000 0.000 0.224 42 G C -0.111 174.741 174.900 -0.080 0.000 0.990 42 G CA 0.004 45.067 45.100 -0.061 0.000 0.639 42 G HN 0.360 nan 8.290 nan 0.000 0.514 43 E N 0.542 120.659 120.200 -0.139 0.000 2.405 43 E HA 0.503 4.853 4.350 -0.000 0.000 0.253 43 E C 0.238 176.789 176.600 -0.082 0.000 1.257 43 E CA -0.288 56.056 56.400 -0.094 0.000 0.960 43 E CB 0.691 30.331 29.700 -0.099 0.000 1.077 43 E HN 0.541 nan 8.360 nan 0.000 0.512 44 E N 0.531 120.702 120.200 -0.050 0.000 2.250 44 E HA 0.371 4.721 4.350 -0.000 0.000 0.265 44 E C -0.560 176.021 176.600 -0.032 0.000 1.033 44 E CA -0.424 55.958 56.400 -0.032 0.000 0.888 44 E CB 1.499 31.191 29.700 -0.012 0.000 1.151 44 E HN 0.320 nan 8.360 nan 0.000 0.412 45 E N 0.736 120.926 120.200 -0.017 0.000 2.431 45 E HA 0.064 4.414 4.350 -0.000 0.000 0.287 45 E C -1.431 175.176 176.600 0.012 0.000 1.032 45 E CA -0.318 56.077 56.400 -0.010 0.000 0.839 45 E CB 1.507 31.193 29.700 -0.024 0.000 1.218 45 E HN 0.400 nan 8.360 nan 0.000 0.424 46 E N 2.533 122.744 120.200 0.018 0.000 2.415 46 E HA 0.021 4.371 4.350 -0.000 0.000 0.262 46 E C 0.332 176.959 176.600 0.044 0.000 1.038 46 E CA -0.278 56.144 56.400 0.036 0.000 0.921 46 E CB 0.655 30.371 29.700 0.027 0.000 0.950 46 E HN 0.301 nan 8.360 nan 0.000 0.438 47 L N 2.910 124.177 121.223 0.074 0.000 2.473 47 L HA -0.039 4.300 4.340 -0.000 0.000 0.280 47 L C -0.104 176.799 176.870 0.054 0.000 1.266 47 L CA 0.833 55.731 54.840 0.096 0.000 0.824 47 L CB 0.277 42.426 42.059 0.150 0.000 1.091 47 L HN 0.508 nan 8.230 nan 0.000 0.534 48 I N 2.899 123.506 120.570 0.061 0.000 2.437 48 I HA 0.255 4.425 4.170 -0.000 0.000 0.279 48 I C 0.167 176.296 176.117 0.021 0.000 1.028 48 I CA -0.541 60.777 61.300 0.029 0.000 1.142 48 I CB 0.734 38.753 38.000 0.030 0.000 1.266 48 I HN 0.589 nan 8.210 nan 0.000 0.461 49 A N 7.977 130.794 122.820 -0.005 0.000 2.276 49 A HA 0.706 5.026 4.320 -0.000 0.000 0.300 49 A C -0.410 177.164 177.584 -0.016 0.000 1.235 49 A CA -0.363 51.672 52.037 -0.003 0.000 0.867 49 A CB 0.564 19.543 19.000 -0.036 0.000 1.137 49 A HN 0.673 nan 8.150 nan 0.000 0.527 50 L N 3.353 124.575 121.223 -0.002 0.000 2.305 50 L HA 0.298 4.638 4.340 -0.000 0.000 0.284 50 L C -0.343 176.526 176.870 -0.003 0.000 1.013 50 L CA -0.843 53.994 54.840 -0.006 0.000 0.819 50 L CB 1.607 43.671 42.059 0.007 0.000 1.227 50 L HN 0.964 nan 8.230 nan 0.000 0.417 51 N N 3.615 122.308 118.700 -0.012 0.000 2.524 51 N HA 0.443 5.182 4.740 -0.000 0.000 0.283 51 N C -0.113 175.428 175.510 0.052 0.000 1.142 51 N CA -0.726 52.327 53.050 0.006 0.000 0.984 51 N CB 0.904 39.388 38.487 -0.004 0.000 1.155 51 N HN 0.378 nan 8.380 nan 0.000 0.467 52 L N 0.521 121.796 121.223 0.086 0.000 2.424 52 L HA -0.202 4.138 4.340 -0.000 0.000 0.283 52 L C 1.324 178.274 176.870 0.133 0.000 1.303 52 L CA 1.072 55.982 54.840 0.117 0.000 0.819 52 L CB -0.150 41.982 42.059 0.122 0.000 1.066 52 L HN 1.103 nan 8.230 nan 0.000 0.593 53 S N -2.440 113.343 115.700 0.139 0.000 2.632 53 S HA -0.409 4.061 4.470 -0.000 0.000 0.259 53 S C 1.221 175.902 174.600 0.135 0.000 1.315 53 S CA 1.770 60.073 58.200 0.171 0.000 1.535 53 S CB -1.328 62.040 63.200 0.281 0.000 1.985 53 S HN 0.925 nan 8.310 nan 0.000 0.699 54 E N 1.395 121.644 120.200 0.083 0.000 2.276 54 E HA 0.377 4.727 4.350 -0.000 0.000 0.193 54 E C 2.082 178.696 176.600 0.024 0.000 0.983 54 E CA 0.556 56.966 56.400 0.016 0.000 0.861 54 E CB -0.291 29.389 29.700 -0.034 0.000 0.817 54 E HN 0.767 nan 8.360 nan 0.000 0.485 55 A N 1.677 124.524 122.820 0.044 0.000 1.878 55 A HA -0.059 4.261 4.320 -0.000 0.000 0.213 55 A C 2.194 179.806 177.584 0.047 0.000 1.192 55 A CA 1.030 53.091 52.037 0.040 0.000 0.619 55 A CB -0.487 18.543 19.000 0.050 0.000 0.837 55 A HN 0.196 nan 8.150 nan 0.000 0.446 56 R N -0.134 120.406 120.500 0.067 0.000 2.153 56 R HA -0.180 4.160 4.340 -0.000 0.000 0.252 56 R C 1.747 178.076 176.300 0.048 0.000 1.158 56 R CA 1.921 58.061 56.100 0.067 0.000 0.975 56 R CB -0.420 29.932 30.300 0.087 0.000 0.871 56 R HN 0.543 nan 8.270 nan 0.000 0.450 57 L N -0.280 120.970 121.223 0.045 0.000 2.179 57 L HA -0.080 4.260 4.340 -0.000 0.000 0.208 57 L C 2.364 179.244 176.870 0.016 0.000 1.096 57 L CA 0.526 55.383 54.840 0.030 0.000 0.779 57 L CB -0.166 41.910 42.059 0.027 0.000 0.922 57 L HN 0.084 nan 8.230 nan 0.000 0.443 58 V N 0.144 120.066 119.914 0.014 0.000 2.358 58 V HA -0.257 3.863 4.120 -0.000 0.000 0.246 58 V C 2.320 178.417 176.094 0.004 0.000 1.047 58 V CA 1.527 63.830 62.300 0.006 0.000 1.035 58 V CB -0.185 31.641 31.823 0.005 0.000 0.658 58 V HN 0.269 nan 8.190 nan 0.000 0.452 59 I N 0.130 120.705 120.570 0.009 0.000 2.090 59 I HA -0.285 3.885 4.170 -0.000 0.000 0.236 59 I C 2.649 178.764 176.117 -0.003 0.000 1.064 59 I CA 2.139 63.441 61.300 0.003 0.000 1.324 59 I CB -0.522 37.485 38.000 0.011 0.000 1.044 59 I HN 0.283 nan 8.210 nan 0.000 0.399 60 K N 1.218 121.621 120.400 0.005 0.000 2.052 60 K HA -0.321 3.999 4.320 -0.000 0.000 0.215 60 K C 2.059 178.656 176.600 -0.006 0.000 1.053 60 K CA 2.255 58.542 56.287 0.000 0.000 0.934 60 K CB -0.326 32.180 32.500 0.010 0.000 0.717 60 K HN 0.291 nan 8.250 nan 0.000 0.450 61 E N -0.509 119.690 120.200 -0.002 0.000 2.130 61 E HA -0.237 4.113 4.350 -0.000 0.000 0.196 61 E C 1.737 178.330 176.600 -0.012 0.000 0.998 61 E CA 1.381 57.778 56.400 -0.005 0.000 0.806 61 E CB -0.096 29.603 29.700 -0.002 0.000 0.738 61 E HN 0.538 nan 8.360 nan 0.000 0.459 62 A N 0.608 123.418 122.820 -0.017 0.000 1.887 62 A HA -0.028 4.292 4.320 -0.000 0.000 0.212 62 A C 2.085 179.641 177.584 -0.046 0.000 1.198 62 A CA 0.209 52.230 52.037 -0.027 0.000 0.628 62 A CB -0.357 18.628 19.000 -0.025 0.000 0.847 62 A HN 0.235 nan 8.150 nan 0.000 0.449 63 L N 0.237 121.430 121.223 -0.050 0.000 2.187 63 L HA -0.150 4.190 4.340 -0.000 0.000 0.213 63 L C 2.402 179.228 176.870 -0.074 0.000 1.100 63 L CA 1.387 56.182 54.840 -0.075 0.000 0.765 63 L CB -0.732 41.294 42.059 -0.055 0.000 0.904 63 L HN 0.270 nan 8.230 nan 0.000 0.437 64 V N -0.489 119.399 119.914 -0.044 0.000 2.249 64 V HA -0.197 3.922 4.120 -0.000 0.000 0.239 64 V C 2.088 178.166 176.094 -0.027 0.000 1.038 64 V CA 1.119 63.400 62.300 -0.030 0.000 1.005 64 V CB -0.394 31.420 31.823 -0.014 0.000 0.646 64 V HN 0.333 nan 8.190 nan 0.000 0.455 65 E N -0.456 119.732 120.200 -0.019 0.000 2.492 65 E HA -0.235 4.115 4.350 -0.000 0.000 0.204 65 E C 2.169 178.764 176.600 -0.008 0.000 1.073 65 E CA 0.542 56.939 56.400 -0.006 0.000 0.887 65 E CB -0.047 29.652 29.700 -0.002 0.000 0.813 65 E HN 0.354 nan 8.360 nan 0.000 0.562 66 R N 0.446 120.916 120.500 -0.050 0.000 2.074 66 R HA 0.025 4.365 4.340 -0.000 0.000 0.218 66 R C 2.320 178.576 176.300 -0.073 0.000 1.137 66 R CA 0.348 56.388 56.100 -0.100 0.000 0.998 66 R CB -0.009 30.148 30.300 -0.238 0.000 0.895 66 R HN -0.040 nan 8.270 nan 0.000 0.442 67 R N 0.759 121.205 120.500 -0.091 0.000 2.170 67 R HA -0.165 4.175 4.340 -0.000 0.000 0.242 67 R C 1.910 178.275 176.300 0.108 0.000 1.145 67 R CA 1.565 57.669 56.100 0.008 0.000 0.984 67 R CB -0.040 30.257 30.300 -0.005 0.000 0.869 67 R HN 0.255 nan 8.270 nan 0.000 0.455 68 R N -0.326 120.218 120.500 0.073 0.000 2.056 68 R HA 0.005 4.344 4.340 -0.000 0.000 0.227 68 R C 2.152 178.517 176.300 0.108 0.000 1.149 68 R CA 1.254 57.400 56.100 0.076 0.000 0.937 68 R CB -0.372 29.954 30.300 0.045 0.000 0.835 68 R HN 0.169 nan 8.270 nan 0.000 0.430 69 A N 0.043 122.933 122.820 0.117 0.000 2.248 69 A HA -0.090 4.230 4.320 -0.000 0.000 0.210 69 A C 1.133 178.845 177.584 0.213 0.000 1.174 69 A CA 0.755 52.869 52.037 0.128 0.000 0.750 69 A CB -0.378 18.688 19.000 0.111 0.000 0.780 69 A HN 0.260 nan 8.150 nan 0.000 0.478 70 F N -0.785 119.167 119.950 0.003 0.000 2.695 70 F HA 0.302 4.829 4.527 -0.000 0.000 0.303 70 F C 1.582 177.383 175.800 0.003 0.000 1.091 70 F CA 0.401 58.403 58.000 0.003 0.000 1.300 70 F CB 0.379 39.381 39.000 0.004 0.000 1.071 70 F HN 0.132 nan 8.300 nan 0.000 0.578 71 K N -1.338 119.127 120.400 0.110 0.000 2.529 71 K HA 0.179 4.499 4.320 -0.000 0.000 0.215 71 K C 1.799 178.411 176.600 0.020 0.000 1.286 71 K CA -0.087 56.228 56.287 0.047 0.000 0.997 71 K CB 0.735 33.273 32.500 0.064 0.000 1.063 71 K HN 0.047 nan 8.250 nan 0.000 0.590 72 R N 0.806 121.321 120.500 0.026 0.000 2.092 72 R HA -0.068 4.272 4.340 -0.000 0.000 0.231 72 R C 2.212 178.508 176.300 -0.007 0.000 1.119 72 R CA 1.967 58.075 56.100 0.013 0.000 0.970 72 R CB -0.127 30.186 30.300 0.021 0.000 0.864 72 R HN 0.097 nan 8.270 nan 0.000 0.440 73 S N -0.003 115.683 115.700 -0.025 0.000 2.478 73 S HA -0.077 4.393 4.470 -0.000 0.000 0.222 73 S C 1.928 176.485 174.600 -0.072 0.000 1.008 73 S CA 0.251 58.417 58.200 -0.055 0.000 0.928 73 S CB 0.171 63.318 63.200 -0.089 0.000 0.781 73 S HN 0.101 nan 8.310 nan 0.000 0.518 74 Q N 2.290 122.049 119.800 -0.068 0.000 2.077 74 Q HA -0.108 4.232 4.340 -0.000 0.000 0.206 74 Q C 1.904 177.880 176.000 -0.041 0.000 0.989 74 Q CA 1.917 57.682 55.803 -0.064 0.000 0.853 74 Q CB -0.497 28.222 28.738 -0.032 0.000 0.907 74 Q HN 0.642 nan 8.270 nan 0.000 0.418 75 K N -0.336 120.049 120.400 -0.025 0.000 2.074 75 K HA -0.145 4.175 4.320 -0.000 0.000 0.209 75 K C 0.923 177.509 176.600 -0.023 0.000 1.048 75 K CA 1.238 57.514 56.287 -0.018 0.000 0.926 75 K CB -0.008 32.486 32.500 -0.011 0.000 0.713 75 K HN 0.073 nan 8.250 nan 0.000 0.444 119 R N 1.646 121.921 120.500 -0.376 0.000 3.788 119 R HA -0.370 3.970 4.340 -0.000 0.000 0.437 119 R C 1.337 177.553 176.300 -0.141 0.000 0.259 119 R CA 2.764 58.664 56.100 -0.333 0.000 1.341 119 R CB -1.138 28.919 30.300 -0.405 0.000 0.893 119 R HN 0.529 nan 8.270 nan 0.000 0.578 120 E N 0.351 120.489 120.200 -0.103 0.000 2.273 120 E HA -0.196 4.154 4.350 -0.000 0.000 0.198 120 E C 1.623 178.194 176.600 -0.048 0.000 1.002 120 E CA 1.545 57.913 56.400 -0.053 0.000 0.828 120 E CB 0.008 29.684 29.700 -0.041 0.000 0.747 120 E HN 0.382 nan 8.360 nan 0.000 0.491 121 K N -0.015 120.345 120.400 -0.067 0.000 2.217 121 K HA -0.103 4.216 4.320 -0.000 0.000 0.202 121 K C 1.808 178.383 176.600 -0.041 0.000 1.051 121 K CA 0.686 56.943 56.287 -0.051 0.000 0.952 121 K CB 0.107 32.571 32.500 -0.060 0.000 0.736 121 K HN 0.099 nan 8.250 nan 0.000 0.453 122 E N 0.630 120.801 120.200 -0.048 0.000 2.385 122 E HA 0.003 4.353 4.350 -0.000 0.000 0.194 122 E C 1.719 178.313 176.600 -0.010 0.000 1.013 122 E CA -0.027 56.355 56.400 -0.028 0.000 0.866 122 E CB 0.281 29.962 29.700 -0.032 0.000 0.832 122 E HN 0.196 nan 8.360 nan 0.000 0.500 123 L N 0.597 121.815 121.223 -0.008 0.000 2.017 123 L HA -0.160 4.180 4.340 -0.000 0.000 0.208 123 L C 2.539 179.413 176.870 0.005 0.000 1.073 123 L CA 1.325 56.169 54.840 0.007 0.000 0.745 123 L CB -0.334 41.731 42.059 0.009 0.000 0.894 123 L HN 0.196 nan 8.230 nan 0.000 0.432 124 E N 0.046 120.245 120.200 -0.002 0.000 2.107 124 E HA -0.180 4.169 4.350 -0.000 0.000 0.191 124 E C 2.280 178.879 176.600 -0.001 0.000 0.982 124 E CA 1.294 57.693 56.400 -0.001 0.000 0.809 124 E CB 0.145 29.842 29.700 -0.004 0.000 0.756 124 E HN 0.477 nan 8.360 nan 0.000 0.459 125 S N 0.076 115.774 115.700 -0.005 0.000 2.447 125 S HA -0.092 4.378 4.470 -0.000 0.000 0.233 125 S C 1.920 176.519 174.600 -0.001 0.000 1.006 125 S CA 0.602 58.800 58.200 -0.004 0.000 0.957 125 S CB -0.168 63.027 63.200 -0.009 0.000 0.773 125 S HN 0.250 nan 8.310 nan 0.000 0.507 126 I N 1.262 121.834 120.570 0.002 0.000 2.628 126 I HA -0.031 4.139 4.170 -0.000 0.000 0.255 126 I C 1.888 178.008 176.117 0.004 0.000 1.119 126 I CA 0.771 62.073 61.300 0.005 0.000 1.448 126 I CB -0.211 37.797 38.000 0.013 0.000 1.133 126 I HN 0.153 nan 8.210 nan 0.000 0.438 127 D N 0.670 121.074 120.400 0.008 0.000 2.172 127 D HA -0.181 4.458 4.640 -0.000 0.000 0.196 127 D C 2.223 178.526 176.300 0.004 0.000 0.999 127 D CA 1.175 55.180 54.000 0.008 0.000 0.856 127 D CB -0.168 40.638 40.800 0.010 0.000 0.934 127 D HN 0.117 nan 8.370 nan 0.000 0.453 128 V N 0.611 120.526 119.914 0.003 0.000 2.270 128 V HA -0.192 3.928 4.120 -0.000 0.000 0.245 128 V C 2.402 178.495 176.094 -0.002 0.000 1.043 128 V CA 0.996 63.298 62.300 0.003 0.000 1.014 128 V CB -0.446 31.380 31.823 0.004 0.000 0.645 128 V HN 0.175 nan 8.190 nan 0.000 0.447 129 L N -0.486 120.733 121.223 -0.007 0.000 2.263 129 L HA -0.180 4.160 4.340 -0.000 0.000 0.216 129 L C 1.960 178.812 176.870 -0.030 0.000 1.111 129 L CA 1.833 56.662 54.840 -0.018 0.000 0.773 129 L CB -0.541 41.507 42.059 -0.019 0.000 0.906 129 L HN 0.219 nan 8.230 nan 0.000 0.439 130 L N -1.041 120.171 121.223 -0.019 0.000 2.062 130 L HA -0.077 4.263 4.340 -0.000 0.000 0.202 130 L C 1.796 178.656 176.870 -0.017 0.000 1.079 130 L CA 0.761 55.587 54.840 -0.023 0.000 0.755 130 L CB -0.608 41.445 42.059 -0.009 0.000 0.913 130 L HN 0.140 nan 8.230 nan 0.000 0.445 131 E N 0.441 120.639 120.200 -0.002 0.000 2.412 131 E HA -0.181 4.169 4.350 -0.000 0.000 0.207 131 E C 1.043 177.653 176.600 0.016 0.000 1.252 131 E CA 0.236 56.642 56.400 0.009 0.000 1.004 131 E CB 0.007 29.715 29.700 0.012 0.000 1.027 131 E HN 0.541 nan 8.360 nan 0.000 0.517 132 Q N -1.682 118.121 119.800 0.004 0.000 2.506 132 Q HA 0.004 4.344 4.340 -0.000 0.000 0.239 132 Q C 1.643 177.632 176.000 -0.018 0.000 0.782 132 Q CA 1.017 56.832 55.803 0.020 0.000 0.972 132 Q CB 0.828 29.575 28.738 0.015 0.000 1.304 132 Q HN 0.322 nan 8.270 nan 0.000 0.534 133 T N -1.709 112.775 114.554 -0.118 0.000 3.040 133 T HA 0.257 4.607 4.350 -0.000 0.000 0.266 133 T C 0.678 175.239 174.700 -0.231 0.000 1.005 133 T CA -0.116 61.793 62.100 -0.319 0.000 0.906 133 T CB 0.545 69.186 68.868 -0.379 0.000 1.082 133 T HN -0.129 nan 8.240 nan 0.000 0.531 134 T N 0.666 115.159 114.554 -0.103 0.000 2.937 134 T HA 0.586 4.936 4.350 -0.000 0.000 0.283 134 T C 1.464 176.153 174.700 -0.017 0.000 1.012 134 T CA -0.216 61.848 62.100 -0.060 0.000 0.997 134 T CB 1.349 70.195 68.868 -0.037 0.000 1.136 134 T HN 0.183 nan 8.240 nan 0.000 0.551 135 G N -0.965 107.832 108.800 -0.005 0.000 2.813 135 G HA2 0.340 4.300 3.960 -0.000 0.000 0.209 135 G HA3 0.340 4.300 3.960 -0.000 0.000 0.209 135 G C 1.312 176.220 174.900 0.014 0.000 1.150 135 G CA 0.475 45.583 45.100 0.014 0.000 0.785 135 G HN 1.230 nan 8.290 nan 0.000 0.535 136 G N 1.240 110.045 108.800 0.008 0.000 2.451 136 G HA2 -0.412 3.547 3.960 -0.000 0.000 0.253 136 G HA3 -0.412 3.547 3.960 -0.000 0.000 0.253 136 G C 1.157 176.062 174.900 0.009 0.000 1.033 136 G CA 0.926 46.032 45.100 0.010 0.000 0.633 136 G HN 0.818 nan 8.290 nan 0.000 0.537 137 N N 0.185 118.891 118.700 0.009 0.000 2.268 137 N HA 0.074 4.814 4.740 -0.000 0.000 0.204 137 N C 0.592 176.105 175.510 0.005 0.000 1.124 137 N CA 0.016 53.071 53.050 0.008 0.000 0.838 137 N CB 0.095 38.588 38.487 0.010 0.000 0.994 137 N HN 0.306 nan 8.380 nan 0.000 0.489 138 N N 2.392 121.094 118.700 0.003 0.000 3.250 138 N HA 0.008 4.748 4.740 -0.000 0.000 0.307 138 N C 0.758 176.268 175.510 -0.000 0.000 1.355 138 N CA -0.099 52.951 53.050 -0.000 0.000 1.192 138 N CB 0.461 38.946 38.487 -0.003 0.000 1.478 138 N HN 0.298 nan 8.380 nan 0.000 0.543 139 K N -0.632 119.769 120.400 0.001 0.000 2.293 139 K HA -0.145 4.175 4.320 -0.000 0.000 0.204 139 K C 0.805 177.403 176.600 -0.002 0.000 1.045 139 K CA 1.449 57.737 56.287 0.002 0.000 0.933 139 K CB 0.156 32.658 32.500 0.002 0.000 0.736 139 K HN 0.092 nan 8.250 nan 0.000 0.463 140 D N 0.594 120.990 120.400 -0.007 0.000 2.091 140 D HA -0.097 4.543 4.640 -0.000 0.000 0.199 140 D C 1.797 178.090 176.300 -0.011 0.000 0.980 140 D CA 0.930 54.921 54.000 -0.016 0.000 0.831 140 D CB -0.406 40.382 40.800 -0.021 0.000 0.987 140 D HN 0.129 nan 8.370 nan 0.000 0.460 141 L N 1.594 122.813 121.223 -0.007 0.000 2.013 141 L HA -0.200 4.140 4.340 -0.000 0.000 0.212 141 L C 2.052 178.927 176.870 0.009 0.000 1.073 141 L CA 1.758 56.597 54.840 -0.002 0.000 0.753 141 L CB -0.491 41.565 42.059 -0.005 0.000 0.890 141 L HN -0.072 nan 8.230 nan 0.000 0.432 142 K N -0.652 119.754 120.400 0.010 0.000 1.977 142 K HA -0.219 4.101 4.320 -0.000 0.000 0.218 142 K C 1.860 178.479 176.600 0.032 0.000 1.051 142 K CA 1.837 58.136 56.287 0.019 0.000 0.953 142 K CB -0.456 32.055 32.500 0.017 0.000 0.727 142 K HN 0.382 nan 8.250 nan 0.000 0.445 143 N N 0.289 119.004 118.700 0.025 0.000 2.334 143 N HA -0.124 4.616 4.740 -0.000 0.000 0.187 143 N C 1.517 177.053 175.510 0.044 0.000 1.016 143 N CA 1.351 54.421 53.050 0.034 0.000 0.879 143 N CB -0.205 38.287 38.487 0.009 0.000 0.965 143 N HN 0.262 nan 8.380 nan 0.000 0.438 144 T N 0.598 115.167 114.554 0.025 0.000 3.043 144 T HA 0.100 4.450 4.350 -0.000 0.000 0.263 144 T C 1.821 176.577 174.700 0.094 0.000 1.094 144 T CA 0.424 62.543 62.100 0.033 0.000 1.127 144 T CB 0.167 69.034 68.868 -0.001 0.000 0.905 144 T HN 0.092 nan 8.240 nan 0.000 0.490 145 M N 1.043 120.690 119.600 0.077 0.000 2.287 145 M HA 0.160 4.640 4.480 -0.000 0.000 0.266 145 M C 2.150 178.516 176.300 0.109 0.000 1.079 145 M CA 0.942 56.292 55.300 0.082 0.000 1.146 145 M CB -1.034 31.596 32.600 0.051 0.000 1.374 145 M HN 0.275 nan 8.290 nan 0.000 0.435 146 Q N -0.672 119.198 119.800 0.116 0.000 1.917 146 Q HA -0.228 4.112 4.340 -0.000 0.000 0.205 146 Q C 2.095 178.217 176.000 0.203 0.000 0.988 146 Q CA 2.110 57.996 55.803 0.138 0.000 0.851 146 Q CB -0.773 28.044 28.738 0.133 0.000 0.916 146 Q HN 0.466 nan 8.270 nan 0.000 0.424 147 Y N 1.497 121.841 120.300 0.073 0.000 1.967 147 Y HA -0.346 4.204 4.550 -0.000 0.000 0.260 147 Y C 2.130 178.083 175.900 0.087 0.000 1.181 147 Y CA 1.928 60.038 58.100 0.017 0.000 1.097 147 Y CB -0.564 37.790 38.460 -0.176 0.000 0.934 147 Y HN 0.120 nan 8.280 nan 0.000 0.492 148 L N -0.777 120.634 121.223 0.313 0.000 2.129 148 L HA -0.282 4.058 4.340 -0.000 0.000 0.212 148 L C 2.353 179.297 176.870 0.124 0.000 1.087 148 L CA 2.223 57.184 54.840 0.201 0.000 0.757 148 L CB -0.525 41.644 42.059 0.183 0.000 0.896 148 L HN 0.425 nan 8.230 nan 0.000 0.434 149 T N -1.587 113.044 114.554 0.129 0.000 3.065 149 T HA -0.002 4.347 4.350 -0.000 0.000 0.252 149 T C 1.535 176.316 174.700 0.134 0.000 1.099 149 T CA 0.299 62.468 62.100 0.115 0.000 1.063 149 T CB 0.055 68.976 68.868 0.088 0.000 0.948 149 T HN 0.321 nan 8.240 nan 0.000 0.506 150 N N 0.092 118.894 118.700 0.169 0.000 2.349 150 N HA 0.108 4.848 4.740 -0.000 0.000 0.180 150 N C 0.664 176.187 175.510 0.021 0.000 1.024 150 N CA 0.777 53.908 53.050 0.136 0.000 0.869 150 N CB 0.004 38.597 38.487 0.177 0.000 1.022 150 N HN 0.345 nan 8.380 nan 0.000 0.433 151 F N 1.924 121.724 119.950 -0.250 0.000 2.773 151 F HA 0.184 4.710 4.527 -0.000 0.000 0.304 151 F C 1.247 176.924 175.800 -0.205 0.000 1.129 151 F CA -0.625 57.194 58.000 -0.301 0.000 1.378 151 F CB -0.748 37.924 39.000 -0.547 0.000 1.095 151 F HN -0.189 nan 8.300 nan 0.000 0.565 152 S N 0.199 115.934 115.700 0.058 0.000 2.576 152 S HA 0.179 4.649 4.470 -0.000 0.000 0.272 152 S C 1.090 175.663 174.600 -0.046 0.000 1.352 152 S CA -0.526 57.713 58.200 0.065 0.000 1.021 152 S CB 1.229 64.501 63.200 0.121 0.000 0.887 152 S HN 0.444 nan 8.310 nan 0.000 0.542 153 R N -0.258 120.198 120.500 -0.075 0.000 2.509 153 R HA 0.367 4.707 4.340 -0.000 0.000 0.297 153 R C -1.247 174.429 176.300 -1.040 0.000 0.951 153 R CA 0.016 55.788 56.100 -0.546 0.000 1.103 153 R CB 0.319 30.217 30.300 -0.670 0.000 1.283 153 R HN 0.670 nan 8.270 nan 0.000 0.534 154 F N -1.803 118.173 119.950 0.043 0.000 2.641 154 F HA 0.389 4.916 4.527 -0.000 0.000 0.308 154 F C 0.729 176.565 175.800 0.060 0.000 1.105 154 F CA -0.974 57.054 58.000 0.046 0.000 0.964 154 F CB 1.454 40.467 39.000 0.022 0.000 1.294 154 F HN -0.345 nan 8.300 nan 0.000 0.442 155 R N -0.269 120.359 120.500 0.213 0.000 2.369 155 R HA 0.204 4.543 4.340 -0.000 0.000 0.210 155 R C -0.711 175.650 176.300 0.102 0.000 0.881 155 R CA 0.195 56.372 56.100 0.128 0.000 1.031 155 R CB 0.449 30.795 30.300 0.076 0.000 1.184 155 R HN 0.606 nan 8.270 nan 0.000 0.581 156 D N 0.747 121.216 120.400 0.116 0.000 2.193 156 D HA 0.015 4.655 4.640 -0.000 0.000 0.244 156 D C -0.038 176.294 176.300 0.053 0.000 1.064 156 D CA -0.090 53.954 54.000 0.072 0.000 0.845 156 D CB 2.274 43.111 40.800 0.062 0.000 1.148 156 D HN 0.000 nan 8.370 nan 0.000 0.464 157 Q N 1.736 121.552 119.800 0.028 0.000 2.561 157 Q HA -0.136 4.204 4.340 -0.000 0.000 0.217 157 Q C 0.889 176.884 176.000 -0.008 0.000 0.980 157 Q CA 1.468 57.274 55.803 0.005 0.000 0.927 157 Q CB 0.203 28.943 28.738 0.003 0.000 0.980 157 Q HN 0.509 nan 8.270 nan 0.000 0.525 158 E N -1.824 118.379 120.200 0.006 0.000 2.166 158 E HA -0.046 4.304 4.350 -0.000 0.000 0.192 158 E C 1.748 178.346 176.600 -0.003 0.000 0.967 158 E CA 1.219 57.619 56.400 0.000 0.000 0.840 158 E CB 0.244 29.951 29.700 0.012 0.000 0.795 158 E HN 0.542 nan 8.360 nan 0.000 0.470 159 T N -0.481 114.088 114.554 0.025 0.000 2.812 159 T HA -0.076 4.274 4.350 -0.000 0.000 0.264 159 T C 2.126 176.761 174.700 -0.107 0.000 1.042 159 T CA 0.755 62.884 62.100 0.048 0.000 1.140 159 T CB -0.505 68.484 68.868 0.202 0.000 0.870 159 T HN -0.070 nan 8.240 nan 0.000 0.445 160 V N 1.924 121.740 119.914 -0.164 0.000 2.626 160 V HA 0.031 4.151 4.120 -0.000 0.000 0.252 160 V C 2.956 178.906 176.094 -0.241 0.000 1.067 160 V CA 1.555 63.641 62.300 -0.356 0.000 1.081 160 V CB -1.404 30.292 31.823 -0.212 0.000 0.686 160 V HN 0.684 nan 8.190 nan 0.000 0.468 161 G N -0.198 108.523 108.800 -0.132 0.000 2.394 161 G HA2 -0.136 3.824 3.960 -0.000 0.000 0.215 161 G HA3 -0.136 3.824 3.960 -0.000 0.000 0.215 161 G C 1.763 176.606 174.900 -0.093 0.000 1.165 161 G CA 0.904 45.948 45.100 -0.094 0.000 0.784 161 G HN 0.578 nan 8.290 nan 0.000 0.535 162 A N 0.296 123.065 122.820 -0.084 0.000 1.898 162 A HA 0.091 4.411 4.320 -0.000 0.000 0.216 162 A C 2.601 180.132 177.584 -0.089 0.000 1.181 162 A CA 1.755 53.755 52.037 -0.062 0.000 0.620 162 A CB -0.676 18.306 19.000 -0.029 0.000 0.819 162 A HN 0.248 nan 8.150 nan 0.000 0.442 163 V N 0.568 120.384 119.914 -0.163 0.000 2.250 163 V HA -0.354 3.766 4.120 -0.000 0.000 0.250 163 V C 2.439 178.446 176.094 -0.145 0.000 1.060 163 V CA 2.358 64.538 62.300 -0.200 0.000 1.030 163 V CB -0.834 30.703 31.823 -0.477 0.000 0.643 163 V HN 0.590 nan 8.190 nan 0.000 0.445 164 I N -0.495 119.982 120.570 -0.155 0.000 2.113 164 I HA -0.310 3.860 4.170 -0.000 0.000 0.238 164 I C 2.749 178.824 176.117 -0.071 0.000 1.070 164 I CA 1.775 63.011 61.300 -0.108 0.000 1.332 164 I CB -0.636 37.302 38.000 -0.103 0.000 1.044 164 I HN 0.361 nan 8.210 nan 0.000 0.402 165 Q N 0.171 119.933 119.800 -0.062 0.000 2.268 165 Q HA -0.261 4.079 4.340 -0.000 0.000 0.210 165 Q C 2.132 178.111 176.000 -0.034 0.000 0.988 165 Q CA 1.508 57.286 55.803 -0.041 0.000 0.883 165 Q CB -0.235 28.482 28.738 -0.035 0.000 0.911 165 Q HN 0.415 nan 8.270 nan 0.000 0.430 166 L N 0.291 121.490 121.223 -0.039 0.000 1.982 166 L HA -0.110 4.229 4.340 -0.000 0.000 0.206 166 L C 1.963 178.817 176.870 -0.027 0.000 1.078 166 L CA 1.532 56.355 54.840 -0.028 0.000 0.749 166 L CB -0.672 41.372 42.059 -0.025 0.000 0.894 166 L HN 0.154 nan 8.230 nan 0.000 0.436 167 L N -0.229 120.972 121.223 -0.036 0.000 2.261 167 L HA -0.220 4.120 4.340 -0.000 0.000 0.216 167 L C 1.870 178.723 176.870 -0.029 0.000 1.114 167 L CA 1.102 55.922 54.840 -0.033 0.000 0.777 167 L CB -0.681 41.351 42.059 -0.046 0.000 0.910 167 L HN 0.307 nan 8.230 nan 0.000 0.440 168 K N 0.027 120.408 120.400 -0.032 0.000 2.589 168 K HA 0.013 4.333 4.320 -0.000 0.000 0.204 168 K C 1.410 178.001 176.600 -0.015 0.000 1.029 168 K CA 0.529 56.801 56.287 -0.025 0.000 1.177 168 K CB 0.067 32.549 32.500 -0.029 0.000 0.902 168 K HN 0.350 nan 8.250 nan 0.000 0.501 169 S N -1.924 113.769 115.700 -0.012 0.000 2.559 169 S HA 0.007 4.477 4.470 -0.000 0.000 0.226 169 S C 1.468 176.067 174.600 -0.001 0.000 1.000 169 S CA -0.297 57.899 58.200 -0.006 0.000 0.948 169 S CB 0.369 63.565 63.200 -0.006 0.000 0.870 169 S HN 0.069 nan 8.310 nan 0.000 0.497 170 T N 1.052 115.605 114.554 -0.001 0.000 3.023 170 T HA 0.321 4.671 4.350 -0.000 0.000 0.266 170 T C 1.849 176.557 174.700 0.013 0.000 1.093 170 T CA 0.852 62.955 62.100 0.005 0.000 1.129 170 T CB -0.742 68.128 68.868 0.003 0.000 0.899 170 T HN 0.920 nan 8.240 nan 0.000 0.491 171 G N 1.351 110.159 108.800 0.014 0.000 2.189 171 G HA2 -0.275 3.685 3.960 -0.000 0.000 0.267 171 G HA3 -0.275 3.685 3.960 -0.000 0.000 0.267 171 G C 0.227 175.151 174.900 0.041 0.000 0.975 171 G CA 0.242 45.357 45.100 0.024 0.000 0.644 171 G HN 0.529 nan 8.290 nan 0.000 0.537 172 L N 0.090 121.335 121.223 0.037 0.000 2.472 172 L HA 0.342 4.682 4.340 -0.000 0.000 0.273 172 L C 1.218 178.142 176.870 0.089 0.000 1.254 172 L CA -0.256 54.621 54.840 0.061 0.000 0.823 172 L CB 0.278 42.359 42.059 0.037 0.000 1.096 172 L HN 0.452 nan 8.230 nan 0.000 0.521 173 H N 1.801 120.896 119.070 0.041 0.000 2.525 173 H HA 0.178 4.734 4.556 -0.000 0.000 0.339 173 H C -2.015 173.357 175.328 0.073 0.000 1.109 173 H CA -1.519 54.566 56.048 0.060 0.000 1.352 173 H CB 1.362 31.172 29.762 0.079 0.000 1.461 173 H HN 0.202 nan 8.280 nan 0.000 0.533 174 P HA -0.290 nan 4.420 nan 0.000 0.222 174 P C 1.148 178.253 177.300 -0.325 0.000 1.157 174 P CA 1.713 64.534 63.100 -0.464 0.000 0.905 174 P CB -0.124 31.337 31.700 -0.400 0.000 0.792 175 F N 0.326 119.928 119.950 -0.579 0.000 2.171 175 F HA -0.173 4.354 4.527 -0.000 0.000 0.300 175 F C 1.944 177.721 175.800 -0.037 0.000 1.090 175 F CA 1.563 59.487 58.000 -0.127 0.000 1.293 175 F CB -0.613 38.452 39.000 0.109 0.000 1.013 175 F HN -0.019 nan 8.300 nan 0.000 0.486 176 E N -0.401 119.769 120.200 -0.051 0.000 2.028 176 E HA -0.118 4.232 4.350 -0.000 0.000 0.190 176 E C 1.765 178.274 176.600 -0.151 0.000 0.984 176 E CA 1.380 57.714 56.400 -0.111 0.000 0.800 176 E CB -0.394 29.328 29.700 0.036 0.000 0.758 176 E HN 0.163 nan 8.360 nan 0.000 0.448 177 V N 0.797 120.643 119.914 -0.113 0.000 3.456 177 V HA -0.112 4.008 4.120 -0.000 0.000 0.271 177 V C 0.973 176.992 176.094 -0.124 0.000 1.242 177 V CA 1.200 63.440 62.300 -0.101 0.000 1.209 177 V CB -1.351 30.419 31.823 -0.088 0.000 0.961 177 V HN 0.313 nan 8.190 nan 0.000 0.521 178 A N -1.282 121.430 122.820 -0.180 0.000 1.949 178 A HA 0.145 4.465 4.320 -0.000 0.000 0.200 178 A C 1.963 179.434 177.584 -0.187 0.000 1.832 178 A CA 0.016 51.948 52.037 -0.175 0.000 1.004 178 A CB -0.078 18.795 19.000 -0.212 0.000 1.102 178 A HN 0.296 nan 8.150 nan 0.000 0.595 179 Q N 0.593 120.198 119.800 -0.325 0.000 2.133 179 Q HA -0.182 4.158 4.340 -0.000 0.000 0.208 179 Q C 2.062 177.986 176.000 -0.126 0.000 0.991 179 Q CA 1.592 57.238 55.803 -0.262 0.000 0.867 179 Q CB -0.600 27.909 28.738 -0.382 0.000 0.911 179 Q HN 0.691 nan 8.270 nan 0.000 0.417 180 L N -0.540 120.617 121.223 -0.110 0.000 2.079 180 L HA -0.150 4.190 4.340 -0.000 0.000 0.210 180 L C 2.291 179.154 176.870 -0.011 0.000 1.081 180 L CA 1.291 56.101 54.840 -0.050 0.000 0.752 180 L CB -0.742 41.290 42.059 -0.044 0.000 0.896 180 L HN 0.293 nan 8.230 nan 0.000 0.433 181 G N -1.070 107.721 108.800 -0.015 0.000 2.464 181 G HA2 -0.157 3.803 3.960 -0.000 0.000 0.217 181 G HA3 -0.157 3.803 3.960 -0.000 0.000 0.217 181 G C 1.418 176.390 174.900 0.121 0.000 1.138 181 G CA 0.776 45.906 45.100 0.051 0.000 0.793 181 G HN 0.492 nan 8.290 nan 0.000 0.539 182 S N -0.593 115.138 115.700 0.052 0.000 2.554 182 S HA 0.512 4.982 4.470 -0.000 0.000 0.226 182 S C 0.185 174.806 174.600 0.035 0.000 0.980 182 S CA -0.444 57.796 58.200 0.067 0.000 0.939 182 S CB 0.186 63.417 63.200 0.052 0.000 0.832 182 S HN 0.103 nan 8.310 nan 0.000 0.486 183 L N 1.976 123.208 121.223 0.015 0.000 2.376 183 L HA 0.691 5.031 4.340 -0.000 0.000 0.275 183 L C 0.073 176.939 176.870 -0.007 0.000 0.987 183 L CA -1.017 53.824 54.840 0.002 0.000 0.828 183 L CB 1.777 43.831 42.059 -0.009 0.000 1.249 183 L HN 0.180 nan 8.230 nan 0.000 0.409 184 A N 2.211 125.018 122.820 -0.020 0.000 2.498 184 A HA 0.394 4.714 4.320 -0.000 0.000 0.239 184 A C -0.317 177.255 177.584 -0.021 0.000 1.068 184 A CA 0.189 52.206 52.037 -0.033 0.000 0.766 184 A CB -0.038 18.930 19.000 -0.052 0.000 1.003 184 A HN 0.791 nan 8.150 nan 0.000 0.497 185 C N 2.277 121.566 119.300 -0.019 0.000 2.817 185 C HA 0.360 4.820 4.460 -0.000 0.000 0.385 185 C C 0.551 175.533 174.990 -0.013 0.000 1.050 185 C CA -0.787 58.223 59.018 -0.013 0.000 1.245 185 C CB 1.204 28.939 27.740 -0.008 0.000 1.706 185 C HN 0.991 nan 8.230 nan 0.000 0.488 186 D N 0.783 121.175 120.400 -0.013 0.000 2.338 186 D HA 0.052 4.692 4.640 -0.000 0.000 0.224 186 D C 0.719 177.014 176.300 -0.008 0.000 0.967 186 D CA 1.095 55.088 54.000 -0.013 0.000 0.896 186 D CB 0.501 41.292 40.800 -0.016 0.000 1.028 186 D HN 0.571 nan 8.370 nan 0.000 0.493 187 T N -0.000 114.550 114.554 -0.006 0.000 2.952 187 T HA 0.505 4.855 4.350 -0.000 0.000 0.286 187 T C 1.130 175.829 174.700 -0.002 0.000 1.024 187 T CA -0.493 61.605 62.100 -0.004 0.000 1.029 187 T CB 2.195 71.062 68.868 -0.003 0.000 1.094 187 T HN -0.069 nan 8.240 nan 0.000 0.515 188 A N 0.438 123.258 122.820 0.000 0.000 2.019 188 A HA -0.092 4.228 4.320 -0.000 0.000 0.219 188 A C 1.965 179.550 177.584 0.003 0.000 1.164 188 A CA 1.384 53.422 52.037 0.002 0.000 0.644 188 A CB -0.524 18.478 19.000 0.003 0.000 0.805 188 A HN 0.892 nan 8.150 nan 0.000 0.449 189 D N -0.554 119.848 120.400 0.003 0.000 2.120 189 D HA -0.146 4.494 4.640 -0.000 0.000 0.202 189 D C 1.903 178.205 176.300 0.004 0.000 0.972 189 D CA 1.326 55.328 54.000 0.004 0.000 0.837 189 D CB -0.143 40.659 40.800 0.003 0.000 0.989 189 D HN 0.634 nan 8.370 nan 0.000 0.469 190 E N 0.073 120.274 120.200 0.002 0.000 2.160 190 E HA -0.185 4.165 4.350 -0.000 0.000 0.195 190 E C 1.741 178.342 176.600 0.002 0.000 0.991 190 E CA 1.131 57.532 56.400 0.001 0.000 0.810 190 E CB 0.057 29.756 29.700 -0.003 0.000 0.742 190 E HN 0.238 nan 8.360 nan 0.000 0.466 191 A N 1.473 124.294 122.820 0.001 0.000 1.838 191 A HA -0.070 4.250 4.320 -0.000 0.000 0.215 191 A C 1.817 179.404 177.584 0.004 0.000 1.273 191 A CA 1.055 53.092 52.037 -0.001 0.000 0.602 191 A CB -0.345 18.654 19.000 -0.002 0.000 0.934 191 A HN 0.070 nan 8.150 nan 0.000 0.461 192 K N 0.023 120.427 120.400 0.007 0.000 2.589 192 K HA -0.099 4.221 4.320 -0.000 0.000 0.195 192 K C 0.967 177.577 176.600 0.016 0.000 1.042 192 K CA 1.358 57.653 56.287 0.012 0.000 0.940 192 K CB -0.408 32.099 32.500 0.012 0.000 0.776 192 K HN 0.483 nan 8.250 nan 0.000 0.487 193 T N 0.074 114.636 114.554 0.014 0.000 2.964 193 T HA 0.201 4.551 4.350 -0.000 0.000 0.249 193 T C 1.302 176.014 174.700 0.021 0.000 1.000 193 T CA -0.183 61.927 62.100 0.017 0.000 0.992 193 T CB 0.449 69.325 68.868 0.014 0.000 1.087 193 T HN 0.068 nan 8.240 nan 0.000 0.489 194 L N 0.954 122.187 121.223 0.017 0.000 2.611 194 L HA 0.476 4.816 4.340 -0.000 0.000 0.229 194 L C 0.082 176.966 176.870 0.024 0.000 1.137 194 L CA 0.587 55.440 54.840 0.021 0.000 0.901 194 L CB 0.227 42.294 42.059 0.012 0.000 1.098 194 L HN 0.202 nan 8.230 nan 0.000 0.456 195 I N 0.033 120.619 120.570 0.026 0.000 2.798 195 I HA 0.113 4.283 4.170 -0.000 0.000 0.323 195 I C -1.617 174.531 176.117 0.050 0.000 1.468 195 I CA -0.628 60.692 61.300 0.035 0.000 0.800 195 I CB 1.141 39.140 38.000 -0.003 0.000 2.090 195 I HN -0.145 nan 8.210 nan 0.000 0.584 196 P HA -0.212 nan 4.420 nan 0.000 0.225 196 P C 1.276 178.608 177.300 0.054 0.000 1.141 196 P CA 1.323 64.451 63.100 0.048 0.000 0.774 196 P CB -0.018 31.709 31.700 0.045 0.000 0.760 197 S N -2.072 113.674 115.700 0.077 0.000 2.562 197 S HA 0.040 4.510 4.470 -0.000 0.000 0.221 197 S C 1.789 176.430 174.600 0.067 0.000 0.975 197 S CA 0.001 58.250 58.200 0.081 0.000 0.918 197 S CB -0.994 62.287 63.200 0.135 0.000 0.772 197 S HN 0.113 nan 8.310 nan 0.000 0.531 198 L N 0.766 122.021 121.223 0.054 0.000 2.056 198 L HA 0.026 4.366 4.340 -0.000 0.000 0.202 198 L C 2.159 179.048 176.870 0.031 0.000 1.086 198 L CA 0.674 55.538 54.840 0.041 0.000 0.758 198 L CB -1.095 40.982 42.059 0.030 0.000 0.912 198 L HN 0.207 nan 8.230 nan 0.000 0.446 199 N N 0.353 119.069 118.700 0.026 0.000 2.438 199 N HA -0.339 4.401 4.740 -0.000 0.000 0.146 199 N C 1.077 176.598 175.510 0.018 0.000 0.176 199 N CA 2.648 55.711 53.050 0.021 0.000 1.822 199 N CB -1.007 37.493 38.487 0.021 0.000 1.048 199 N HN 0.407 nan 8.380 nan 0.000 0.624 200 N N 0.599 119.311 118.700 0.019 0.000 2.205 200 N HA 0.094 4.834 4.740 -0.000 0.000 0.201 200 N C 0.577 176.097 175.510 0.017 0.000 1.128 200 N CA 0.067 53.127 53.050 0.016 0.000 0.867 200 N CB 0.491 38.986 38.487 0.014 0.000 0.996 200 N HN 0.438 nan 8.380 nan 0.000 0.503 201 K N 0.523 120.936 120.400 0.022 0.000 2.444 201 K HA 0.236 4.556 4.320 -0.000 0.000 0.193 201 K C 0.199 176.811 176.600 0.020 0.000 1.024 201 K CA 0.338 56.639 56.287 0.024 0.000 1.077 201 K CB 1.227 33.747 32.500 0.033 0.000 0.833 201 K HN 0.117 nan 8.250 nan 0.000 0.517 202 I N 1.068 121.647 120.570 0.017 0.000 2.735 202 I HA -0.042 4.128 4.170 -0.000 0.000 0.287 202 I C -0.867 175.257 176.117 0.010 0.000 1.452 202 I CA -0.503 60.805 61.300 0.013 0.000 1.061 202 I CB 1.933 39.941 38.000 0.013 0.000 1.383 202 I HN 0.015 nan 8.210 nan 0.000 0.425 203 S N 4.661 120.366 115.700 0.009 0.000 2.558 203 S HA 0.030 4.500 4.470 -0.000 0.000 0.293 203 S C 0.793 175.397 174.600 0.006 0.000 1.292 203 S CA -0.245 57.960 58.200 0.007 0.000 1.063 203 S CB 0.801 64.005 63.200 0.006 0.000 0.831 203 S HN 0.634 nan 8.310 nan 0.000 0.499 204 D N 2.286 122.689 120.400 0.006 0.000 2.133 204 D HA -0.161 4.479 4.640 -0.000 0.000 0.195 204 D C 1.288 177.590 176.300 0.004 0.000 0.997 204 D CA 1.579 55.582 54.000 0.005 0.000 0.840 204 D CB -0.290 40.513 40.800 0.004 0.000 0.947 204 D HN 0.668 nan 8.370 nan 0.000 0.452 205 D N 1.098 121.500 120.400 0.004 0.000 2.103 205 D HA -0.152 4.488 4.640 -0.000 0.000 0.190 205 D C 2.000 178.302 176.300 0.003 0.000 0.997 205 D CA 0.833 54.835 54.000 0.003 0.000 0.833 205 D CB -0.183 40.618 40.800 0.003 0.000 0.961 205 D HN 0.280 nan 8.370 nan 0.000 0.447 206 E N 0.390 120.592 120.200 0.004 0.000 2.065 206 E HA -0.205 4.144 4.350 -0.000 0.000 0.201 206 E C 2.266 178.868 176.600 0.004 0.000 1.016 206 E CA 0.671 57.074 56.400 0.004 0.000 0.818 206 E CB -0.387 29.316 29.700 0.005 0.000 0.749 206 E HN 0.154 nan 8.360 nan 0.000 0.453 207 L N 1.443 122.668 121.223 0.004 0.000 2.191 207 L HA -0.162 4.178 4.340 -0.000 0.000 0.212 207 L C 2.046 178.918 176.870 0.003 0.000 1.103 207 L CA 1.829 56.671 54.840 0.004 0.000 0.769 207 L CB -0.301 41.760 42.059 0.004 0.000 0.908 207 L HN 0.016 nan 8.230 nan 0.000 0.438 208 E N -0.720 119.482 120.200 0.003 0.000 2.107 208 E HA -0.139 4.211 4.350 -0.000 0.000 0.191 208 E C 2.308 178.909 176.600 0.002 0.000 0.982 208 E CA 0.782 57.183 56.400 0.002 0.000 0.809 208 E CB 0.006 29.706 29.700 0.001 0.000 0.756 208 E HN 0.432 nan 8.360 nan 0.000 0.459 209 R N 0.054 120.556 120.500 0.003 0.000 2.073 209 R HA -0.093 4.247 4.340 -0.000 0.000 0.234 209 R C 2.405 178.708 176.300 0.005 0.000 1.134 209 R CA 1.471 57.573 56.100 0.003 0.000 0.952 209 R CB -0.387 29.915 30.300 0.003 0.000 0.850 209 R HN 0.274 nan 8.270 nan 0.000 0.433 210 I N 1.098 121.671 120.570 0.005 0.000 2.163 210 I HA -0.325 3.845 4.170 -0.000 0.000 0.243 210 I C 2.233 178.356 176.117 0.011 0.000 1.085 210 I CA 1.442 62.746 61.300 0.007 0.000 1.347 210 I CB -0.297 37.705 38.000 0.004 0.000 1.044 210 I HN 0.176 nan 8.210 nan 0.000 0.408 211 L N 0.307 121.535 121.223 0.008 0.000 2.191 211 L HA -0.224 4.116 4.340 -0.000 0.000 0.212 211 L C 2.509 179.384 176.870 0.008 0.000 1.103 211 L CA 1.344 56.189 54.840 0.008 0.000 0.769 211 L CB -0.529 41.531 42.059 0.002 0.000 0.908 211 L HN 0.209 nan 8.230 nan 0.000 0.438 212 K N 0.010 120.414 120.400 0.006 0.000 1.984 212 K HA -0.149 4.171 4.320 -0.000 0.000 0.209 212 K C 1.884 178.491 176.600 0.011 0.000 1.046 212 K CA 1.197 57.487 56.287 0.005 0.000 0.934 212 K CB -0.147 32.355 32.500 0.003 0.000 0.717 212 K HN 0.255 nan 8.250 nan 0.000 0.438 213 E N 0.883 121.092 120.200 0.015 0.000 2.463 213 E HA -0.132 4.218 4.350 -0.000 0.000 0.201 213 E C 1.833 178.458 176.600 0.042 0.000 1.045 213 E CA 0.510 56.924 56.400 0.023 0.000 0.872 213 E CB 0.045 29.756 29.700 0.019 0.000 0.797 213 E HN 0.309 nan 8.360 nan 0.000 0.538 214 L N 0.127 121.377 121.223 0.045 0.000 2.102 214 L HA -0.093 4.247 4.340 -0.000 0.000 0.202 214 L C 2.592 179.497 176.870 0.057 0.000 1.076 214 L CA 1.089 55.977 54.840 0.081 0.000 0.761 214 L CB -0.435 41.670 42.059 0.077 0.000 0.921 214 L HN 0.127 nan 8.230 nan 0.000 0.444 215 S N -0.704 115.004 115.700 0.014 0.000 2.474 215 S HA -0.120 4.350 4.470 -0.000 0.000 0.235 215 S C 1.482 176.075 174.600 -0.012 0.000 0.997 215 S CA 1.184 59.372 58.200 -0.019 0.000 0.949 215 S CB -0.439 62.746 63.200 -0.026 0.000 0.766 215 S HN 0.365 nan 8.310 nan 0.000 0.517 216 N N 1.135 119.842 118.700 0.011 0.000 2.376 216 N HA 0.278 5.018 4.740 -0.000 0.000 0.177 216 N C 1.392 176.921 175.510 0.032 0.000 1.024 216 N CA 0.702 53.761 53.050 0.015 0.000 0.893 216 N CB -0.206 38.291 38.487 0.017 0.000 0.980 216 N HN 0.409 nan 8.380 nan 0.000 0.439 217 L N -0.065 121.198 121.223 0.066 0.000 2.463 217 L HA 0.156 4.496 4.340 -0.000 0.000 0.219 217 L C 0.538 177.481 176.870 0.123 0.000 1.088 217 L CA 0.001 54.913 54.840 0.121 0.000 0.849 217 L CB -0.065 42.105 42.059 0.186 0.000 1.012 217 L HN 0.163 nan 8.230 nan 0.000 0.468 218 E N 2.193 122.403 120.200 0.016 0.000 2.562 218 E HA -0.059 4.291 4.350 -0.000 0.000 0.241 218 E C -0.290 176.218 176.600 -0.154 0.000 1.136 218 E CA -0.213 56.063 56.400 -0.206 0.000 0.952 218 E CB 0.241 29.814 29.700 -0.212 0.000 0.975 218 E HN 0.055 nan 8.360 nan 0.000 0.494 219 T N 4.835 119.301 114.554 -0.147 0.000 2.946 219 T HA 0.008 4.358 4.350 -0.000 0.000 0.311 219 T C 0.883 175.566 174.700 -0.029 0.000 1.063 219 T CA -0.112 61.968 62.100 -0.032 0.000 1.139 219 T CB 0.370 69.259 68.868 0.035 0.000 0.994 219 T HN 0.394 nan 8.240 nan 0.000 0.547 220 L N 1.602 122.839 121.223 0.025 0.000 2.440 220 L HA 0.336 4.676 4.340 -0.000 0.000 0.184 220 L C -0.110 176.900 176.870 0.234 0.000 1.111 220 L CA -0.269 54.605 54.840 0.055 0.000 0.910 220 L CB 0.080 42.163 42.059 0.039 0.000 1.455 220 L HN 0.553 nan 8.230 nan 0.000 0.523 221 Y N 0.000 120.262 120.300 -0.064 0.000 2.660 221 Y HA 0.000 4.550 4.550 -0.000 0.000 0.201 221 Y CA 0.000 58.064 58.100 -0.061 0.000 1.940 221 Y CB 0.000 38.414 38.460 -0.076 0.000 1.050 221 Y HN 0.000 nan 8.280 nan 0.000 0.758