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 1fnt_1_F DATA FIRST_RESID 2 DATA SEQUENCE FRNNYDGDTV TFSPTGRLFQ VEYALEAIKQ GSVTVGLRSN THAVLVALKR DATA SEQUENCE NADELSSYQK KIIKCDEHMG LSLAGLAPDA RVLSNYLRQQ CNYSSLVFNR DATA SEQUENCE KLAVERAGHL LCDKAQKNTQ SYGGRPYGVG LLIIGYDKSG AHLLEFQPSG DATA SEQUENCE NVTELYGTAI GARSQGAKTY LERTLDTFIK IDGNPDELIK AGVEAISQSL DATA SEQUENCE RDESLTVDNL SIAIVGKDTP FTIYDGEAVA KYI VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 F HA 0.000 nan 4.527 nan 0.000 0.279 2 F C 0.000 175.820 175.800 0.033 0.000 0.967 2 F CA 0.000 58.013 58.000 0.022 0.000 1.383 2 F CB 0.000 39.013 39.000 0.022 0.000 1.145 3 R N 1.842 121.777 120.500 -0.942 0.000 2.892 3 R HA 0.560 4.900 4.340 -0.000 0.000 0.265 3 R C -1.464 174.663 176.300 -0.287 0.000 1.025 3 R CA -0.737 55.054 56.100 -0.515 0.000 0.982 3 R CB 1.346 31.331 30.300 -0.525 0.000 1.185 3 R HN 0.366 nan 8.270 nan 0.000 0.484 4 N N 1.177 119.830 118.700 -0.078 0.000 2.752 4 N HA 0.111 4.851 4.740 -0.000 0.000 0.268 4 N C -0.781 174.811 175.510 0.137 0.000 1.190 4 N CA -0.063 53.033 53.050 0.076 0.000 0.897 4 N CB 0.964 39.500 38.487 0.082 0.000 1.515 4 N HN 0.490 nan 8.380 nan 0.000 0.567 5 N N 1.582 120.391 118.700 0.183 0.000 2.405 5 N HA -0.013 4.727 4.740 -0.000 0.000 0.175 5 N C 0.625 176.102 175.510 -0.056 0.000 1.051 5 N CA 0.526 53.583 53.050 0.013 0.000 0.899 5 N CB 0.343 38.754 38.487 -0.127 0.000 1.000 5 N HN 0.544 nan 8.380 nan 0.000 0.451 6 Y N 1.802 122.152 120.300 0.082 0.000 2.688 6 Y HA -0.065 4.485 4.550 -0.000 0.000 0.311 6 Y C 0.910 176.856 175.900 0.077 0.000 1.185 6 Y CA 0.322 58.458 58.100 0.059 0.000 1.336 6 Y CB -0.202 38.276 38.460 0.029 0.000 1.015 6 Y HN 0.117 nan 8.280 nan 0.000 0.522 7 D N -1.649 118.891 120.400 0.234 0.000 2.559 7 D HA 0.121 4.761 4.640 -0.000 0.000 0.234 7 D C 1.523 177.872 176.300 0.082 0.000 1.226 7 D CA 0.211 54.328 54.000 0.196 0.000 0.830 7 D CB -0.332 40.656 40.800 0.313 0.000 1.028 7 D HN 0.232 nan 8.370 nan 0.000 0.492 8 G N 0.220 109.042 108.800 0.037 0.000 2.556 8 G HA2 -0.155 3.805 3.960 -0.000 0.000 0.215 8 G HA3 -0.155 3.805 3.960 -0.000 0.000 0.215 8 G C 0.468 175.377 174.900 0.015 0.000 1.258 8 G CA 0.584 45.698 45.100 0.024 0.000 0.811 8 G HN 0.367 nan 8.290 nan 0.000 0.557 9 D N -1.543 118.861 120.400 0.007 0.000 2.414 9 D HA 0.241 4.881 4.640 -0.000 0.000 0.241 9 D C 1.803 178.068 176.300 -0.058 0.000 1.008 9 D CA 0.304 54.301 54.000 -0.006 0.000 1.001 9 D CB 1.782 42.633 40.800 0.086 0.000 1.277 9 D HN 0.150 nan 8.370 nan 0.000 0.538 10 T N -1.494 113.011 114.554 -0.082 0.000 2.929 10 T HA -0.094 4.256 4.350 -0.000 0.000 0.271 10 T C 1.793 176.413 174.700 -0.134 0.000 1.085 10 T CA 0.636 62.666 62.100 -0.117 0.000 1.125 10 T CB -0.171 68.633 68.868 -0.107 0.000 0.874 10 T HN 0.145 nan 8.240 nan 0.000 0.494 11 V N 2.298 122.169 119.914 -0.073 0.000 3.217 11 V HA 0.091 4.211 4.120 -0.000 0.000 0.264 11 V C 1.474 177.507 176.094 -0.101 0.000 1.135 11 V CA 1.382 63.645 62.300 -0.062 0.000 1.142 11 V CB -0.685 31.169 31.823 0.051 0.000 0.754 11 V HN 0.881 nan 8.190 nan 0.000 0.484 12 T N -2.399 112.088 114.554 -0.111 0.000 2.829 12 T HA 0.511 4.861 4.350 -0.000 0.000 0.282 12 T C -0.744 173.872 174.700 -0.140 0.000 0.990 12 T CA -0.501 61.551 62.100 -0.080 0.000 1.028 12 T CB 1.217 70.059 68.868 -0.043 0.000 0.951 12 T HN -0.033 nan 8.240 nan 0.000 0.460 13 F N 2.739 122.671 119.950 -0.031 0.000 2.384 13 F HA 0.471 4.998 4.527 -0.000 0.000 0.338 13 F C 1.409 177.218 175.800 0.016 0.000 1.103 13 F CA -0.403 57.566 58.000 -0.051 0.000 1.157 13 F CB 1.420 40.401 39.000 -0.033 0.000 1.167 13 F HN 0.881 nan 8.300 nan 0.000 0.529 14 S N 3.150 118.923 115.700 0.122 0.000 2.632 14 S HA 0.355 4.825 4.470 -0.000 0.000 0.271 14 S C -2.009 172.564 174.600 -0.045 0.000 1.260 14 S CA -1.194 56.983 58.200 -0.039 0.000 1.010 14 S CB 1.466 64.408 63.200 -0.430 0.000 0.965 14 S HN 0.387 nan 8.310 nan 0.000 0.534 15 P HA -0.157 nan 4.420 nan 0.000 0.217 15 P C 1.529 178.759 177.300 -0.117 0.000 1.148 15 P CA 1.956 64.954 63.100 -0.171 0.000 0.834 15 P CB -0.279 31.244 31.700 -0.296 0.000 0.783 16 T N -5.973 108.513 114.554 -0.113 0.000 3.009 16 T HA 0.275 4.625 4.350 -0.000 0.000 0.258 16 T C 1.318 175.983 174.700 -0.058 0.000 1.063 16 T CA 0.718 62.773 62.100 -0.075 0.000 1.139 16 T CB -0.481 68.358 68.868 -0.049 0.000 0.890 16 T HN 0.207 nan 8.240 nan 0.000 0.471 17 G N 1.137 109.933 108.800 -0.007 0.000 2.441 17 G HA2 -0.002 3.958 3.960 -0.000 0.000 0.139 17 G HA3 -0.002 3.958 3.960 -0.000 0.000 0.139 17 G C -0.356 174.665 174.900 0.201 0.000 1.067 17 G CA -0.892 44.279 45.100 0.119 0.000 0.766 17 G HN 0.645 nan 8.290 nan 0.000 0.484 18 R N -0.805 119.718 120.500 0.038 0.000 2.807 18 R HA 0.777 5.117 4.340 -0.000 0.000 0.276 18 R C -0.328 175.737 176.300 -0.392 0.000 0.979 18 R CA -0.919 55.076 56.100 -0.175 0.000 0.928 18 R CB 1.804 31.937 30.300 -0.279 0.000 1.191 18 R HN 0.131 nan 8.270 nan 0.000 0.471 19 L N 3.308 124.336 121.223 -0.324 0.000 2.356 19 L HA 0.311 4.651 4.340 -0.000 0.000 0.264 19 L C 0.201 176.951 176.870 -0.200 0.000 1.029 19 L CA -0.365 54.277 54.840 -0.330 0.000 0.897 19 L CB 0.592 42.475 42.059 -0.294 0.000 1.256 19 L HN 0.632 nan 8.230 nan 0.000 0.444 20 F N 0.179 119.972 119.950 -0.262 0.000 2.161 20 F HA -0.195 4.332 4.527 -0.000 0.000 0.300 20 F C 2.427 177.674 175.800 -0.923 0.000 1.089 20 F CA 1.006 58.703 58.000 -0.505 0.000 1.282 20 F CB -0.362 38.387 39.000 -0.418 0.000 1.010 20 F HN 0.536 nan 8.300 nan 0.000 0.485 21 Q N 0.223 119.761 119.800 -0.435 0.000 2.096 21 Q HA -0.138 4.202 4.340 -0.000 0.000 0.204 21 Q C 2.583 178.461 176.000 -0.202 0.000 0.982 21 Q CA 1.518 57.101 55.803 -0.367 0.000 0.850 21 Q CB -0.957 27.669 28.738 -0.187 0.000 0.901 21 Q HN 0.317 nan 8.270 nan 0.000 0.422 22 V N 0.623 120.450 119.914 -0.145 0.000 2.515 22 V HA -0.186 3.934 4.120 -0.000 0.000 0.250 22 V C 2.087 178.174 176.094 -0.013 0.000 1.058 22 V CA 1.525 63.787 62.300 -0.065 0.000 1.064 22 V CB -0.476 31.304 31.823 -0.072 0.000 0.675 22 V HN 0.332 nan 8.190 nan 0.000 0.461 23 E N -0.671 119.521 120.200 -0.013 0.000 2.150 23 E HA -0.182 4.168 4.350 -0.000 0.000 0.193 23 E C 2.202 178.959 176.600 0.262 0.000 0.985 23 E CA 1.243 57.712 56.400 0.115 0.000 0.814 23 E CB -0.079 29.741 29.700 0.199 0.000 0.752 23 E HN 0.655 nan 8.360 nan 0.000 0.466 24 Y N -0.086 120.237 120.300 0.039 0.000 2.200 24 Y HA -0.038 4.512 4.550 -0.000 0.000 0.290 24 Y C 2.290 178.195 175.900 0.008 0.000 1.137 24 Y CA 0.636 58.744 58.100 0.013 0.000 1.163 24 Y CB -1.185 37.282 38.460 0.012 0.000 0.988 24 Y HN 0.049 nan 8.280 nan 0.000 0.518 25 A N 0.359 123.283 122.820 0.173 0.000 1.978 25 A HA -0.168 4.152 4.320 -0.000 0.000 0.220 25 A C 2.306 179.934 177.584 0.074 0.000 1.170 25 A CA 1.594 53.689 52.037 0.096 0.000 0.636 25 A CB -1.183 17.854 19.000 0.062 0.000 0.810 25 A HN 0.462 nan 8.150 nan 0.000 0.448 26 L N -1.339 119.925 121.223 0.069 0.000 2.217 26 L HA -0.107 4.233 4.340 -0.000 0.000 0.211 26 L C 2.394 179.293 176.870 0.048 0.000 1.107 26 L CA 1.162 56.027 54.840 0.041 0.000 0.783 26 L CB -0.356 41.724 42.059 0.034 0.000 0.919 26 L HN 0.273 nan 8.230 nan 0.000 0.442 27 E N 0.333 120.573 120.200 0.067 0.000 2.107 27 E HA -0.090 4.260 4.350 -0.000 0.000 0.191 27 E C 2.275 178.889 176.600 0.024 0.000 0.982 27 E CA 1.092 57.514 56.400 0.036 0.000 0.809 27 E CB -0.116 29.591 29.700 0.013 0.000 0.756 27 E HN 0.394 nan 8.360 nan 0.000 0.459 28 A N 0.278 123.120 122.820 0.037 0.000 2.066 28 A HA -0.056 4.264 4.320 -0.000 0.000 0.218 28 A C 2.067 179.673 177.584 0.037 0.000 1.157 28 A CA 0.563 52.620 52.037 0.032 0.000 0.670 28 A CB -0.386 18.639 19.000 0.041 0.000 0.804 28 A HN 0.200 nan 8.150 nan 0.000 0.453 29 I N -1.107 119.488 120.570 0.041 0.000 2.315 29 I HA -0.157 4.013 4.170 -0.000 0.000 0.248 29 I C 2.240 178.377 176.117 0.033 0.000 1.117 29 I CA 1.301 62.625 61.300 0.041 0.000 1.404 29 I CB -0.106 37.914 38.000 0.033 0.000 1.071 29 I HN 0.145 nan 8.210 nan 0.000 0.419 30 K N 0.441 120.856 120.400 0.026 0.000 2.365 30 K HA -0.092 4.228 4.320 -0.000 0.000 0.199 30 K C 2.013 178.624 176.600 0.018 0.000 1.045 30 K CA 0.807 57.106 56.287 0.021 0.000 0.962 30 K CB -0.029 32.481 32.500 0.016 0.000 0.759 30 K HN 0.226 nan 8.250 nan 0.000 0.469 31 Q N -0.581 119.230 119.800 0.018 0.000 2.212 31 Q HA 0.097 4.437 4.340 -0.000 0.000 0.199 31 Q C 0.973 176.985 176.000 0.021 0.000 0.950 31 Q CA 0.743 56.555 55.803 0.015 0.000 0.863 31 Q CB -0.115 28.630 28.738 0.011 0.000 0.944 31 Q HN 0.289 nan 8.270 nan 0.000 0.465 32 G N 0.579 109.396 108.800 0.028 0.000 2.653 32 G HA2 0.159 4.119 3.960 -0.000 0.000 0.265 32 G HA3 0.159 4.119 3.960 -0.000 0.000 0.265 32 G C -0.124 174.796 174.900 0.033 0.000 1.237 32 G CA -0.226 44.893 45.100 0.033 0.000 0.946 32 G HN 0.188 nan 8.290 nan 0.000 0.522 33 S N -2.106 113.616 115.700 0.038 0.000 2.596 33 S HA 0.206 4.676 4.470 -0.000 0.000 0.260 33 S C 0.499 175.119 174.600 0.032 0.000 1.336 33 S CA -0.370 57.852 58.200 0.037 0.000 0.993 33 S CB 0.999 64.227 63.200 0.045 0.000 0.923 33 S HN 0.788 nan 8.310 nan 0.000 0.567 34 V N 1.750 121.679 119.914 0.026 0.000 3.036 34 V HA 0.733 4.853 4.120 -0.000 0.000 0.308 34 V C 0.203 176.306 176.094 0.016 0.000 1.070 34 V CA 0.626 62.937 62.300 0.020 0.000 1.056 34 V CB 1.621 33.451 31.823 0.011 0.000 1.084 34 V HN 1.103 nan 8.190 nan 0.000 0.471 35 T N 3.179 117.741 114.554 0.014 0.000 2.893 35 T HA 0.531 4.881 4.350 -0.000 0.000 0.337 35 T C -1.893 172.811 174.700 0.007 0.000 1.587 35 T CA -0.273 61.834 62.100 0.010 0.000 1.066 35 T CB 1.339 70.222 68.868 0.025 0.000 1.414 35 T HN 0.701 nan 8.240 nan 0.000 0.488 36 V N 1.935 121.846 119.914 -0.006 0.000 3.007 36 V HA 0.956 5.076 4.120 -0.000 0.000 0.311 36 V C 0.490 176.577 176.094 -0.012 0.000 1.120 36 V CA -0.093 62.199 62.300 -0.013 0.000 0.980 36 V CB 2.204 33.999 31.823 -0.046 0.000 1.033 36 V HN 1.258 nan 8.190 nan 0.000 0.429 37 G N 2.952 111.749 108.800 -0.005 0.000 2.620 37 G HA2 0.842 4.802 3.960 -0.000 0.000 0.301 37 G HA3 0.842 4.802 3.960 -0.000 0.000 0.301 37 G C -1.581 173.301 174.900 -0.031 0.000 1.347 37 G CA -0.632 44.468 45.100 0.001 0.000 0.971 37 G HN 1.158 nan 8.290 nan 0.000 0.488 38 L N -0.495 120.692 121.223 -0.059 0.000 2.592 38 L HA 0.884 5.224 4.340 -0.000 0.000 0.258 38 L C -0.716 176.115 176.870 -0.065 0.000 0.926 38 L CA -1.395 53.358 54.840 -0.146 0.000 0.885 38 L CB 2.078 43.874 42.059 -0.439 0.000 1.380 38 L HN 0.827 nan 8.230 nan 0.000 0.415 39 R N 1.677 122.203 120.500 0.044 0.000 2.943 39 R HA 0.974 5.314 4.340 -0.000 0.000 0.246 39 R C -0.180 176.247 176.300 0.212 0.000 1.201 39 R CA 0.250 56.435 56.100 0.142 0.000 1.056 39 R CB 1.718 32.133 30.300 0.191 0.000 1.243 39 R HN 0.988 nan 8.270 nan 0.000 0.498 40 S N -1.413 114.415 115.700 0.215 0.000 4.226 40 S HA 0.346 4.816 4.470 -0.000 0.000 0.268 40 S C -0.444 174.257 174.600 0.167 0.000 1.036 40 S CA -0.587 57.742 58.200 0.214 0.000 1.278 40 S CB 0.185 63.510 63.200 0.209 0.000 1.727 40 S HN 0.626 nan 8.310 nan 0.000 0.608 41 N N 0.852 119.635 118.700 0.140 0.000 2.159 41 N HA 0.225 4.965 4.740 -0.000 0.000 0.217 41 N C 0.663 176.245 175.510 0.120 0.000 1.223 41 N CA 1.051 54.169 53.050 0.114 0.000 0.896 41 N CB 1.100 39.637 38.487 0.083 0.000 1.064 41 N HN 0.816 nan 8.380 nan 0.000 0.518 42 T N -3.330 111.270 114.554 0.076 0.000 2.958 42 T HA 0.286 4.636 4.350 -0.000 0.000 0.256 42 T C 0.263 174.578 174.700 -0.641 0.000 0.983 42 T CA 0.343 62.338 62.100 -0.174 0.000 0.924 42 T CB 0.625 69.443 68.868 -0.084 0.000 1.136 42 T HN 0.052 nan 8.240 nan 0.000 0.506 43 H N 0.187 119.306 119.070 0.082 0.000 2.933 43 H HA 0.813 5.369 4.556 -0.000 0.000 0.310 43 H C -1.176 174.217 175.328 0.108 0.000 1.351 43 H CA -0.673 55.412 56.048 0.061 0.000 1.137 43 H CB 1.530 31.300 29.762 0.013 0.000 1.853 43 H HN 0.407 nan 8.280 nan 0.000 0.539 44 A N 0.624 123.589 122.820 0.241 0.000 2.515 44 A HA 0.717 5.037 4.320 -0.000 0.000 0.298 44 A C -1.597 176.059 177.584 0.119 0.000 1.059 44 A CA -0.585 51.556 52.037 0.173 0.000 0.698 44 A CB 1.393 20.517 19.000 0.206 0.000 1.289 44 A HN 0.345 nan 8.150 nan 0.000 0.404 45 V N 2.017 121.964 119.914 0.056 0.000 2.760 45 V HA 0.534 4.654 4.120 -0.000 0.000 0.309 45 V C -0.733 175.360 176.094 -0.000 0.000 1.077 45 V CA -0.353 61.947 62.300 0.001 0.000 0.910 45 V CB 1.769 33.551 31.823 -0.069 0.000 1.008 45 V HN 0.795 nan 8.190 nan 0.000 0.424 46 L N 4.319 125.541 121.223 -0.000 0.000 2.341 46 L HA 0.772 5.112 4.340 -0.000 0.000 0.278 46 L C -1.060 175.789 176.870 -0.035 0.000 1.005 46 L CA -0.747 54.099 54.840 0.010 0.000 0.818 46 L CB 2.171 44.276 42.059 0.077 0.000 1.259 46 L HN 0.391 nan 8.230 nan 0.000 0.418 47 V N 2.513 122.403 119.914 -0.040 0.000 2.577 47 V HA 0.840 4.960 4.120 -0.000 0.000 0.303 47 V C -0.396 175.677 176.094 -0.035 0.000 1.042 47 V CA -0.422 61.844 62.300 -0.057 0.000 0.872 47 V CB 1.777 33.547 31.823 -0.089 0.000 0.998 47 V HN 0.852 nan 8.190 nan 0.000 0.423 48 A N 4.062 126.865 122.820 -0.030 0.000 2.498 48 A HA 0.889 5.209 4.320 -0.000 0.000 0.298 48 A C -1.479 176.092 177.584 -0.023 0.000 1.075 48 A CA -0.660 51.368 52.037 -0.015 0.000 0.714 48 A CB 1.797 20.800 19.000 0.005 0.000 1.299 48 A HN 0.875 nan 8.150 nan 0.000 0.407 49 L N 1.593 122.809 121.223 -0.011 0.000 2.315 49 L HA 0.362 4.702 4.340 -0.000 0.000 0.278 49 L C 0.009 176.888 176.870 0.015 0.000 1.088 49 L CA -0.186 54.645 54.840 -0.014 0.000 0.899 49 L CB -0.273 41.783 42.059 -0.005 0.000 1.277 49 L HN 0.592 nan 8.230 nan 0.000 0.431 50 K N 4.843 125.241 120.400 -0.004 0.000 2.447 50 K HA 0.102 4.422 4.320 -0.000 0.000 0.281 50 K C -0.034 176.693 176.600 0.212 0.000 1.031 50 K CA 0.152 56.482 56.287 0.073 0.000 1.019 50 K CB 0.515 33.035 32.500 0.033 0.000 0.918 50 K HN 0.524 nan 8.250 nan 0.000 0.476 51 R N 3.212 123.860 120.500 0.246 0.000 2.445 51 R HA 0.108 4.448 4.340 -0.000 0.000 0.308 51 R C -0.583 175.830 176.300 0.189 0.000 0.961 51 R CA -0.727 55.535 56.100 0.271 0.000 0.862 51 R CB 0.763 31.137 30.300 0.124 0.000 1.144 51 R HN 0.737 nan 8.270 nan 0.000 0.447 52 N N 3.557 122.252 118.700 -0.008 0.000 2.482 52 N HA 0.260 5.000 4.740 -0.000 0.000 0.279 52 N C 0.040 175.445 175.510 -0.174 0.000 1.182 52 N CA -0.338 52.510 53.050 -0.337 0.000 0.969 52 N CB 1.497 39.384 38.487 -1.000 0.000 1.201 52 N HN 0.540 nan 8.380 nan 0.000 0.523 53 A N 0.630 123.359 122.820 -0.153 0.000 1.909 53 A HA 0.023 4.343 4.320 -0.000 0.000 0.215 53 A C 0.612 178.137 177.584 -0.099 0.000 1.392 53 A CA 1.379 53.361 52.037 -0.090 0.000 0.599 53 A CB -1.195 17.764 19.000 -0.069 0.000 1.029 53 A HN 0.856 nan 8.150 nan 0.000 0.480 54 D N -2.551 117.786 120.400 -0.104 0.000 2.511 54 D HA 0.310 4.950 4.640 -0.000 0.000 0.276 54 D C 0.761 176.988 176.300 -0.122 0.000 1.220 54 D CA 0.178 54.126 54.000 -0.087 0.000 1.077 54 D CB 0.812 41.574 40.800 -0.064 0.000 1.126 54 D HN 0.212 nan 8.370 nan 0.000 0.583 55 E N -0.636 119.513 120.200 -0.084 0.000 2.385 55 E HA 0.058 4.408 4.350 -0.000 0.000 0.194 55 E C 1.056 177.614 176.600 -0.070 0.000 1.013 55 E CA 0.466 56.819 56.400 -0.077 0.000 0.866 55 E CB -0.061 29.617 29.700 -0.036 0.000 0.832 55 E HN 0.290 nan 8.360 nan 0.000 0.500 56 L N 0.630 121.816 121.223 -0.062 0.000 2.628 56 L HA 0.325 4.665 4.340 -0.000 0.000 0.229 56 L C 0.172 177.008 176.870 -0.056 0.000 1.137 56 L CA 0.106 54.919 54.840 -0.045 0.000 0.909 56 L CB -0.144 41.897 42.059 -0.031 0.000 1.137 56 L HN 0.124 nan 8.230 nan 0.000 0.470 57 S N -2.268 113.374 115.700 -0.095 0.000 2.648 57 S HA 0.692 5.162 4.470 -0.000 0.000 0.305 57 S C 0.169 174.674 174.600 -0.158 0.000 1.094 57 S CA -0.276 57.861 58.200 -0.105 0.000 0.983 57 S CB 1.649 64.782 63.200 -0.111 0.000 1.101 57 S HN 0.227 nan 8.310 nan 0.000 0.514 58 S N 0.462 116.102 115.700 -0.099 0.000 2.614 58 S HA 0.444 4.914 4.470 -0.000 0.000 0.265 58 S C -0.960 173.568 174.600 -0.120 0.000 1.303 58 S CA -0.537 57.628 58.200 -0.058 0.000 1.000 58 S CB -0.384 62.826 63.200 0.017 0.000 0.935 58 S HN 0.651 nan 8.310 nan 0.000 0.551 59 Y N 0.636 120.942 120.300 0.009 0.000 2.327 59 Y HA 0.329 4.879 4.550 -0.000 0.000 0.336 59 Y C 0.846 176.752 175.900 0.010 0.000 1.035 59 Y CA -0.347 57.759 58.100 0.009 0.000 1.165 59 Y CB 0.880 39.346 38.460 0.010 0.000 1.181 59 Y HN 0.720 nan 8.280 nan 0.000 0.494 60 Q N 4.880 124.756 119.800 0.126 0.000 2.300 60 Q HA 0.087 4.427 4.340 -0.000 0.000 0.262 60 Q C -0.342 175.711 176.000 0.088 0.000 1.109 60 Q CA -0.541 55.312 55.803 0.083 0.000 0.905 60 Q CB 0.261 29.031 28.738 0.052 0.000 1.280 60 Q HN 0.617 nan 8.270 nan 0.000 0.426 61 K N 3.017 123.461 120.400 0.073 0.000 2.440 61 K HA -0.007 4.313 4.320 -0.000 0.000 0.270 61 K C -0.265 176.364 176.600 0.048 0.000 0.980 61 K CA 0.151 56.472 56.287 0.057 0.000 0.953 61 K CB 0.574 33.101 32.500 0.045 0.000 0.925 61 K HN 0.549 nan 8.250 nan 0.000 0.497 62 K N 1.991 122.417 120.400 0.043 0.000 2.564 62 K HA 0.243 4.563 4.320 -0.000 0.000 0.201 62 K C -0.418 176.209 176.600 0.046 0.000 1.086 62 K CA -0.498 55.815 56.287 0.043 0.000 1.062 62 K CB 0.298 32.824 32.500 0.044 0.000 0.849 62 K HN 0.350 nan 8.250 nan 0.000 0.529 63 I N 1.614 122.214 120.570 0.050 0.000 2.693 63 I HA 0.531 4.701 4.170 -0.000 0.000 0.303 63 I C -0.384 175.781 176.117 0.081 0.000 1.025 63 I CA -1.393 59.954 61.300 0.078 0.000 1.086 63 I CB 1.559 39.611 38.000 0.086 0.000 1.268 63 I HN 0.021 nan 8.210 nan 0.000 0.440 64 I N 3.151 123.778 120.570 0.095 0.000 2.752 64 I HA 0.302 4.472 4.170 -0.000 0.000 0.295 64 I C -0.286 175.825 176.117 -0.010 0.000 1.219 64 I CA -0.510 60.818 61.300 0.047 0.000 1.030 64 I CB 2.628 40.621 38.000 -0.012 0.000 1.259 64 I HN 0.467 nan 8.210 nan 0.000 0.423 65 K N 3.118 123.514 120.400 -0.006 0.000 2.098 65 K HA 0.593 4.913 4.320 -0.000 0.000 0.261 65 K C -0.355 176.116 176.600 -0.214 0.000 0.987 65 K CA -0.420 55.761 56.287 -0.176 0.000 0.916 65 K CB 1.300 33.833 32.500 0.055 0.000 1.039 65 K HN 0.858 nan 8.250 nan 0.000 0.455 66 C N 0.900 120.008 119.300 -0.319 0.000 4.100 66 C HA 0.387 4.847 4.460 -0.000 0.000 0.393 66 C C -0.336 174.503 174.990 -0.251 0.000 1.619 66 C CA -0.517 58.357 59.018 -0.240 0.000 1.976 66 C CB -0.098 27.493 27.740 -0.250 0.000 2.992 66 C HN 0.882 nan 8.230 nan 0.000 0.694 67 D N -0.264 119.949 120.400 -0.311 0.000 2.926 67 D HA 0.023 4.663 4.640 -0.000 0.000 0.282 67 D C -0.131 176.016 176.300 -0.254 0.000 1.201 67 D CA -0.222 53.595 54.000 -0.306 0.000 0.735 67 D CB 0.749 41.221 40.800 -0.546 0.000 1.257 67 D HN -0.193 nan 8.370 nan 0.000 0.428 68 E N -0.069 120.051 120.200 -0.133 0.000 2.171 68 E HA -0.211 4.139 4.350 -0.000 0.000 0.197 68 E C 1.182 177.837 176.600 0.091 0.000 0.997 68 E CA 1.674 58.084 56.400 0.017 0.000 0.810 68 E CB -0.458 29.280 29.700 0.064 0.000 0.738 68 E HN 0.547 nan 8.360 nan 0.000 0.467 69 H N -2.113 116.997 119.070 0.067 0.000 2.542 69 H HA 0.563 5.119 4.556 -0.000 0.000 0.283 69 H C 0.354 175.687 175.328 0.009 0.000 1.059 69 H CA -0.407 55.700 56.048 0.097 0.000 1.162 69 H CB 0.029 29.850 29.762 0.099 0.000 1.539 69 H HN -0.040 nan 8.280 nan 0.000 0.543 70 M N 0.143 119.531 119.600 -0.353 0.000 2.520 70 M HA 0.584 5.064 4.480 -0.000 0.000 0.280 70 M C -1.487 174.265 176.300 -0.914 0.000 1.232 70 M CA -0.297 54.767 55.300 -0.394 0.000 0.892 70 M CB 2.282 34.729 32.600 -0.255 0.000 1.728 70 M HN 0.444 nan 8.290 nan 0.000 0.475 71 G N 2.375 110.714 108.800 -0.768 0.000 2.489 71 G HA2 0.666 4.626 3.960 -0.000 0.000 0.305 71 G HA3 0.666 4.626 3.960 -0.000 0.000 0.305 71 G C -2.285 172.461 174.900 -0.257 0.000 1.311 71 G CA -0.301 44.309 45.100 -0.815 0.000 0.813 71 G HN 1.211 nan 8.290 nan 0.000 0.480 72 L N -2.174 118.994 121.223 -0.091 0.000 2.940 72 L HA 0.927 5.267 4.340 -0.000 0.000 0.270 72 L C -0.434 176.470 176.870 0.057 0.000 1.030 72 L CA -0.572 54.269 54.840 0.003 0.000 0.928 72 L CB 0.646 42.673 42.059 -0.054 0.000 1.506 72 L HN 1.546 nan 8.230 nan 0.000 0.405 73 S N 0.684 116.418 115.700 0.057 0.000 2.715 73 S HA 0.995 5.465 4.470 -0.000 0.000 0.307 73 S C -0.641 173.991 174.600 0.054 0.000 1.119 73 S CA -0.469 57.766 58.200 0.059 0.000 0.937 73 S CB 2.252 65.487 63.200 0.059 0.000 1.150 73 S HN 1.318 nan 8.310 nan 0.000 0.521 74 L N -2.325 118.931 121.223 0.056 0.000 2.466 74 L HA 1.009 5.349 4.340 -0.000 0.000 0.258 74 L C -0.847 176.064 176.870 0.068 0.000 0.973 74 L CA -1.215 53.666 54.840 0.068 0.000 0.826 74 L CB 1.668 43.762 42.059 0.058 0.000 1.372 74 L HN 0.970 nan 8.230 nan 0.000 0.409 75 A N 1.024 123.892 122.820 0.080 0.000 2.363 75 A HA 0.996 5.316 4.320 -0.000 0.000 0.296 75 A C 0.261 177.889 177.584 0.073 0.000 1.237 75 A CA 0.297 52.374 52.037 0.067 0.000 0.773 75 A CB 0.318 19.354 19.000 0.060 0.000 1.153 75 A HN 1.910 nan 8.150 nan 0.000 0.473 76 G N 0.696 109.534 108.800 0.063 0.000 2.240 76 G HA2 0.162 4.121 3.960 -0.000 0.000 0.199 76 G HA3 0.162 4.121 3.960 -0.000 0.000 0.199 76 G C -0.984 173.952 174.900 0.059 0.000 1.342 76 G CA -0.677 44.461 45.100 0.064 0.000 1.145 76 G HN 0.935 nan 8.290 nan 0.000 0.477 77 L N 1.841 123.103 121.223 0.065 0.000 2.369 77 L HA 0.478 4.818 4.340 -0.000 0.000 0.279 77 L C 2.075 178.981 176.870 0.059 0.000 1.108 77 L CA 0.099 54.973 54.840 0.056 0.000 0.852 77 L CB 0.992 43.085 42.059 0.055 0.000 1.169 77 L HN 0.944 nan 8.230 nan 0.000 0.452 78 A N 6.340 129.188 122.820 0.046 0.000 1.859 78 A HA -0.144 4.176 4.320 -0.000 0.000 0.218 78 A C -0.267 177.344 177.584 0.044 0.000 1.209 78 A CA 1.785 53.847 52.037 0.042 0.000 0.639 78 A CB -1.615 17.404 19.000 0.033 0.000 0.835 78 A HN 0.669 nan 8.150 nan 0.000 0.450 79 P HA -0.206 nan 4.420 nan 0.000 0.214 79 P C 0.538 177.876 177.300 0.063 0.000 1.172 79 P CA 1.873 64.997 63.100 0.040 0.000 0.925 79 P CB -0.304 31.413 31.700 0.029 0.000 0.793 80 D N -0.918 119.532 120.400 0.084 0.000 2.133 80 D HA -0.220 4.420 4.640 -0.000 0.000 0.192 80 D C 1.998 178.388 176.300 0.151 0.000 1.001 80 D CA 1.931 56.028 54.000 0.161 0.000 0.844 80 D CB -1.070 39.843 40.800 0.188 0.000 0.944 80 D HN 0.113 nan 8.370 nan 0.000 0.447 81 A N 0.754 123.631 122.820 0.094 0.000 1.841 81 A HA -0.260 4.060 4.320 -0.000 0.000 0.216 81 A C 2.136 179.729 177.584 0.015 0.000 1.199 81 A CA 2.062 54.125 52.037 0.043 0.000 0.621 81 A CB -0.751 18.274 19.000 0.042 0.000 0.835 81 A HN 0.156 nan 8.150 nan 0.000 0.445 82 R N -0.304 120.213 120.500 0.027 0.000 2.140 82 R HA -0.175 4.165 4.340 -0.000 0.000 0.250 82 R C 1.985 178.299 176.300 0.023 0.000 1.150 82 R CA 2.212 58.323 56.100 0.019 0.000 0.966 82 R CB -0.687 29.628 30.300 0.025 0.000 0.869 82 R HN 0.337 nan 8.270 nan 0.000 0.445 83 V N 1.547 121.489 119.914 0.048 0.000 2.233 83 V HA -0.290 3.830 4.120 -0.000 0.000 0.247 83 V C 2.567 178.685 176.094 0.040 0.000 1.050 83 V CA 2.100 64.442 62.300 0.069 0.000 1.010 83 V CB -0.499 31.401 31.823 0.130 0.000 0.637 83 V HN 0.331 nan 8.190 nan 0.000 0.444 84 L N 0.798 122.003 121.223 -0.031 0.000 1.990 84 L HA -0.236 4.104 4.340 -0.000 0.000 0.213 84 L C 2.789 179.592 176.870 -0.111 0.000 1.072 84 L CA 2.234 56.968 54.840 -0.177 0.000 0.755 84 L CB -0.957 40.902 42.059 -0.334 0.000 0.889 84 L HN 0.585 nan 8.230 nan 0.000 0.432 85 S N -0.577 115.068 115.700 -0.091 0.000 2.382 85 S HA -0.241 4.229 4.470 -0.000 0.000 0.228 85 S C 1.894 176.479 174.600 -0.024 0.000 1.027 85 S CA 1.519 59.675 58.200 -0.075 0.000 0.991 85 S CB -0.660 62.501 63.200 -0.066 0.000 0.823 85 S HN 0.449 nan 8.310 nan 0.000 0.469 86 N N 0.716 119.419 118.700 0.006 0.000 2.058 86 N HA -0.186 4.554 4.740 -0.000 0.000 0.191 86 N C 1.694 177.235 175.510 0.051 0.000 1.037 86 N CA 1.810 54.872 53.050 0.020 0.000 0.848 86 N CB -0.567 37.936 38.487 0.028 0.000 1.021 86 N HN 0.672 nan 8.380 nan 0.000 0.422 87 Y N 1.325 121.587 120.300 -0.063 0.000 2.114 87 Y HA -0.258 4.292 4.550 -0.000 0.000 0.282 87 Y C 2.468 178.324 175.900 -0.073 0.000 1.165 87 Y CA 1.406 59.468 58.100 -0.064 0.000 1.148 87 Y CB -0.474 37.941 38.460 -0.075 0.000 0.972 87 Y HN 0.071 nan 8.280 nan 0.000 0.504 88 L N 1.129 122.490 121.223 0.230 0.000 1.989 88 L HA -0.248 4.092 4.340 -0.000 0.000 0.211 88 L C 2.473 179.338 176.870 -0.008 0.000 1.071 88 L CA 1.887 56.794 54.840 0.111 0.000 0.749 88 L CB -0.845 41.212 42.059 -0.003 0.000 0.890 88 L HN 0.183 nan 8.230 nan 0.000 0.431 89 R N -0.821 119.657 120.500 -0.036 0.000 2.119 89 R HA -0.242 4.098 4.340 -0.000 0.000 0.246 89 R C 2.206 178.468 176.300 -0.063 0.000 1.146 89 R CA 2.103 58.166 56.100 -0.062 0.000 0.962 89 R CB -0.474 29.792 30.300 -0.056 0.000 0.863 89 R HN 0.632 nan 8.270 nan 0.000 0.442 90 Q N 0.213 119.957 119.800 -0.093 0.000 2.020 90 Q HA -0.194 4.146 4.340 -0.000 0.000 0.202 90 Q C 2.032 177.988 176.000 -0.073 0.000 0.982 90 Q CA 1.019 56.755 55.803 -0.112 0.000 0.838 90 Q CB -0.318 28.285 28.738 -0.226 0.000 0.899 90 Q HN 0.364 nan 8.270 nan 0.000 0.423 91 Q N 0.479 120.207 119.800 -0.120 0.000 2.217 91 Q HA -0.165 4.175 4.340 -0.000 0.000 0.209 91 Q C 2.279 178.313 176.000 0.055 0.000 0.988 91 Q CA 1.417 57.206 55.803 -0.024 0.000 0.878 91 Q CB -0.868 27.857 28.738 -0.021 0.000 0.909 91 Q HN 0.472 nan 8.270 nan 0.000 0.424 92 C N 0.339 119.650 119.300 0.018 0.000 2.486 92 C HA -0.015 4.445 4.460 -0.000 0.000 0.279 92 C C 2.478 177.496 174.990 0.046 0.000 1.302 92 C CA 0.214 59.247 59.018 0.026 0.000 1.720 92 C CB -1.198 26.526 27.740 -0.026 0.000 2.030 92 C HN 0.599 nan 8.230 nan 0.000 0.490 93 N N -0.239 118.484 118.700 0.038 0.000 2.120 93 N HA -0.196 4.544 4.740 -0.000 0.000 0.188 93 N C 1.797 177.377 175.510 0.116 0.000 1.024 93 N CA 1.376 54.457 53.050 0.052 0.000 0.852 93 N CB -0.243 38.259 38.487 0.026 0.000 1.003 93 N HN 0.590 nan 8.380 nan 0.000 0.424 94 Y N 1.883 122.178 120.300 -0.008 0.000 2.097 94 Y HA -0.217 4.333 4.550 -0.000 0.000 0.282 94 Y C 2.918 178.873 175.900 0.092 0.000 1.152 94 Y CA 1.764 59.877 58.100 0.021 0.000 1.136 94 Y CB -1.135 37.326 38.460 0.003 0.000 0.975 94 Y HN 0.001 nan 8.280 nan 0.000 0.498 95 S N -0.729 114.988 115.700 0.028 0.000 2.353 95 S HA -0.223 4.247 4.470 -0.000 0.000 0.222 95 S C 2.275 176.915 174.600 0.068 0.000 1.035 95 S CA 2.117 60.327 58.200 0.018 0.000 1.025 95 S CB -0.835 62.368 63.200 0.004 0.000 0.902 95 S HN 0.590 nan 8.310 nan 0.000 0.440 96 S N 1.955 117.687 115.700 0.053 0.000 2.353 96 S HA -0.058 4.412 4.470 -0.000 0.000 0.222 96 S C 1.864 176.478 174.600 0.023 0.000 1.035 96 S CA 1.723 59.950 58.200 0.046 0.000 1.025 96 S CB -0.760 62.465 63.200 0.042 0.000 0.902 96 S HN 0.488 nan 8.310 nan 0.000 0.440 97 L N 1.048 122.280 121.223 0.014 0.000 1.961 97 L HA -0.118 4.222 4.340 -0.000 0.000 0.210 97 L C 2.471 179.299 176.870 -0.071 0.000 1.072 97 L CA 1.148 55.982 54.840 -0.010 0.000 0.749 97 L CB -1.019 41.051 42.059 0.017 0.000 0.889 97 L HN 0.189 nan 8.230 nan 0.000 0.432 98 V N -0.548 119.286 119.914 -0.133 0.000 2.220 98 V HA -0.312 3.808 4.120 -0.000 0.000 0.246 98 V C 2.074 177.876 176.094 -0.487 0.000 1.049 98 V CA 2.209 64.296 62.300 -0.354 0.000 1.003 98 V CB -0.706 30.779 31.823 -0.563 0.000 0.634 98 V HN 0.254 nan 8.190 nan 0.000 0.444 99 F N -0.960 118.897 119.950 -0.154 0.000 2.656 99 F HA 0.296 4.823 4.527 -0.000 0.000 0.291 99 F C 1.363 177.119 175.800 -0.073 0.000 1.122 99 F CA 0.530 58.463 58.000 -0.112 0.000 1.427 99 F CB -0.221 38.701 39.000 -0.129 0.000 1.125 99 F HN 0.213 nan 8.300 nan 0.000 0.583 100 N N 1.547 120.301 118.700 0.091 0.000 2.746 100 N HA -0.222 4.518 4.740 -0.000 0.000 0.250 100 N C -0.334 175.214 175.510 0.063 0.000 1.055 100 N CA 0.189 53.271 53.050 0.053 0.000 0.699 100 N CB -0.511 37.990 38.487 0.023 0.000 0.919 100 N HN 0.471 nan 8.380 nan 0.000 0.548 101 R N 0.444 120.984 120.500 0.067 0.000 2.651 101 R HA 0.367 4.707 4.340 -0.000 0.000 0.278 101 R C -1.287 175.026 176.300 0.022 0.000 1.010 101 R CA -0.905 55.212 56.100 0.028 0.000 0.896 101 R CB 1.139 31.441 30.300 0.003 0.000 1.211 101 R HN -0.025 nan 8.270 nan 0.000 0.456 102 K N 3.270 123.674 120.400 0.006 0.000 2.316 102 K HA 0.130 4.450 4.320 -0.000 0.000 0.289 102 K C -0.248 176.319 176.600 -0.055 0.000 1.070 102 K CA -0.702 55.606 56.287 0.034 0.000 0.928 102 K CB 0.754 33.261 32.500 0.012 0.000 1.039 102 K HN 0.379 nan 8.250 nan 0.000 0.480 103 L N 3.269 124.530 121.223 0.063 0.000 2.747 103 L HA -0.154 4.186 4.340 -0.000 0.000 0.286 103 L C -0.001 176.796 176.870 -0.121 0.000 1.216 103 L CA 0.869 55.706 54.840 -0.005 0.000 0.930 103 L CB -0.363 41.741 42.059 0.075 0.000 1.216 103 L HN 0.722 nan 8.230 nan 0.000 0.486 104 A N 4.862 127.575 122.820 -0.178 0.000 2.450 104 A HA 0.366 4.686 4.320 -0.000 0.000 0.255 104 A C 1.300 178.724 177.584 -0.267 0.000 1.096 104 A CA -0.172 51.711 52.037 -0.258 0.000 0.778 104 A CB 0.415 19.263 19.000 -0.253 0.000 1.031 104 A HN 0.736 nan 8.150 nan 0.000 0.494 105 V N 2.788 122.500 119.914 -0.337 0.000 2.332 105 V HA -0.263 3.857 4.120 -0.000 0.000 0.248 105 V C 2.263 178.180 176.094 -0.296 0.000 1.055 105 V CA 2.431 64.563 62.300 -0.280 0.000 1.038 105 V CB -1.297 30.367 31.823 -0.265 0.000 0.651 105 V HN 1.026 nan 8.190 nan 0.000 0.450 106 E N 0.064 120.035 120.200 -0.382 0.000 2.068 106 E HA -0.286 4.064 4.350 -0.000 0.000 0.207 106 E C 2.538 178.748 176.600 -0.649 0.000 1.032 106 E CA 1.821 57.999 56.400 -0.369 0.000 0.839 106 E CB -0.236 29.273 29.700 -0.319 0.000 0.758 106 E HN 0.494 nan 8.360 nan 0.000 0.457 107 R N -0.218 119.886 120.500 -0.660 0.000 2.127 107 R HA -0.123 4.217 4.340 -0.000 0.000 0.238 107 R C 2.285 178.419 176.300 -0.277 0.000 1.134 107 R CA 0.939 56.669 56.100 -0.616 0.000 0.975 107 R CB -0.259 29.858 30.300 -0.306 0.000 0.865 107 R HN 0.144 nan 8.270 nan 0.000 0.447 108 A N 0.500 123.199 122.820 -0.201 0.000 1.930 108 A HA -0.063 4.257 4.320 -0.000 0.000 0.217 108 A C 2.325 179.871 177.584 -0.064 0.000 1.175 108 A CA 1.690 53.670 52.037 -0.094 0.000 0.627 108 A CB -0.767 18.181 19.000 -0.086 0.000 0.815 108 A HN 0.451 nan 8.150 nan 0.000 0.443 109 G N -1.381 107.376 108.800 -0.072 0.000 2.403 109 G HA2 -0.156 3.804 3.960 -0.000 0.000 0.216 109 G HA3 -0.156 3.804 3.960 -0.000 0.000 0.216 109 G C 1.391 176.369 174.900 0.130 0.000 1.154 109 G CA 1.055 46.172 45.100 0.028 0.000 0.784 109 G HN 0.573 nan 8.290 nan 0.000 0.538 110 H N 0.794 119.859 119.070 -0.008 0.000 2.265 110 H HA -0.054 4.502 4.556 -0.000 0.000 0.293 110 H C 2.703 178.030 175.328 -0.002 0.000 1.089 110 H CA 1.227 57.274 56.048 -0.002 0.000 1.244 110 H CB -0.838 28.920 29.762 -0.006 0.000 1.355 110 H HN 0.240 nan 8.280 nan 0.000 0.485 111 L N -0.125 121.189 121.223 0.152 0.000 2.127 111 L HA -0.173 4.167 4.340 -0.000 0.000 0.211 111 L C 2.201 179.047 176.870 -0.040 0.000 1.089 111 L CA 0.866 55.761 54.840 0.091 0.000 0.757 111 L CB -0.405 41.750 42.059 0.161 0.000 0.899 111 L HN 0.185 nan 8.230 nan 0.000 0.434 112 L N -1.704 119.477 121.223 -0.071 0.000 2.554 112 L HA -0.120 4.220 4.340 -0.000 0.000 0.226 112 L C 2.438 179.286 176.870 -0.037 0.000 1.137 112 L CA -0.021 54.700 54.840 -0.199 0.000 0.863 112 L CB -0.158 41.724 42.059 -0.296 0.000 0.985 112 L HN 0.400 nan 8.230 nan 0.000 0.451 113 C N -0.055 119.267 119.300 0.038 0.000 2.668 113 C HA -0.041 4.419 4.460 -0.000 0.000 0.283 113 C C 2.408 177.406 174.990 0.014 0.000 1.317 113 C CA 0.403 59.464 59.018 0.071 0.000 1.696 113 C CB -0.288 27.491 27.740 0.065 0.000 2.138 113 C HN 0.498 nan 8.230 nan 0.000 0.520 114 D N 0.832 121.233 120.400 0.002 0.000 2.271 114 D HA -0.139 4.501 4.640 -0.000 0.000 0.207 114 D C 2.036 178.316 176.300 -0.034 0.000 0.983 114 D CA 0.991 54.988 54.000 -0.005 0.000 0.878 114 D CB -0.320 40.489 40.800 0.015 0.000 0.920 114 D HN 0.495 nan 8.370 nan 0.000 0.479 115 K N 1.293 121.624 120.400 -0.115 0.000 1.991 115 K HA 0.051 4.371 4.320 -0.000 0.000 0.208 115 K C 1.977 178.507 176.600 -0.117 0.000 1.038 115 K CA 1.052 57.209 56.287 -0.216 0.000 0.943 115 K CB -0.576 31.587 32.500 -0.560 0.000 0.736 115 K HN -0.015 nan 8.250 nan 0.000 0.440 116 A N 2.123 124.849 122.820 -0.156 0.000 2.131 116 A HA -0.180 4.140 4.320 -0.000 0.000 0.220 116 A C 2.094 179.745 177.584 0.113 0.000 1.158 116 A CA 1.423 53.456 52.037 -0.008 0.000 0.665 116 A CB -0.427 18.586 19.000 0.022 0.000 0.795 116 A HN 0.447 nan 8.150 nan 0.000 0.460 117 Q N 0.474 120.302 119.800 0.046 0.000 2.002 117 Q HA -0.240 4.100 4.340 -0.000 0.000 0.204 117 Q C 1.787 177.814 176.000 0.045 0.000 0.988 117 Q CA 2.210 58.035 55.803 0.036 0.000 0.843 117 Q CB -0.360 28.388 28.738 0.016 0.000 0.908 117 Q HN 0.496 nan 8.270 nan 0.000 0.420 118 K N 1.030 121.458 120.400 0.048 0.000 2.127 118 K HA -0.156 4.164 4.320 -0.000 0.000 0.212 118 K C 1.721 178.345 176.600 0.040 0.000 1.050 118 K CA 1.792 58.106 56.287 0.044 0.000 0.929 118 K CB -0.526 32.005 32.500 0.051 0.000 0.715 118 K HN 0.397 nan 8.250 nan 0.000 0.457 119 N N -0.246 118.496 118.700 0.071 0.000 2.573 119 N HA -0.088 4.652 4.740 -0.000 0.000 0.187 119 N C 1.021 176.522 175.510 -0.015 0.000 1.107 119 N CA 1.438 54.501 53.050 0.021 0.000 0.918 119 N CB 0.060 38.562 38.487 0.024 0.000 0.966 119 N HN 0.491 nan 8.380 nan 0.000 0.448 120 T N -3.200 111.349 114.554 -0.008 0.000 3.044 120 T HA 0.100 4.450 4.350 -0.000 0.000 0.250 120 T C 1.557 176.216 174.700 -0.068 0.000 1.081 120 T CA 0.149 62.219 62.100 -0.051 0.000 1.040 120 T CB 0.509 69.347 68.868 -0.050 0.000 0.962 120 T HN 0.015 nan 8.240 nan 0.000 0.506 121 Q N 0.239 120.020 119.800 -0.033 0.000 2.350 121 Q HA 0.363 4.703 4.340 -0.000 0.000 0.225 121 Q C -0.141 175.859 176.000 -0.000 0.000 0.878 121 Q CA -0.061 55.728 55.803 -0.022 0.000 0.935 121 Q CB 0.815 29.552 28.738 -0.001 0.000 1.099 121 Q HN 0.369 nan 8.270 nan 0.000 0.527 122 S N -0.145 115.557 115.700 0.004 0.000 2.537 122 S HA 0.286 4.756 4.470 -0.000 0.000 0.301 122 S C -1.094 173.531 174.600 0.042 0.000 1.092 122 S CA -0.656 57.563 58.200 0.033 0.000 1.048 122 S CB 0.962 64.179 63.200 0.028 0.000 1.053 122 S HN 0.259 nan 8.310 nan 0.000 0.501 123 Y N 1.811 122.091 120.300 -0.033 0.000 2.296 123 Y HA 0.461 5.011 4.550 -0.000 0.000 0.343 123 Y C 1.338 177.218 175.900 -0.033 0.000 1.292 123 Y CA 1.601 59.680 58.100 -0.036 0.000 1.490 123 Y CB 0.041 38.483 38.460 -0.029 0.000 1.359 123 Y HN 0.876 nan 8.280 nan 0.000 0.599 124 G N 1.395 109.499 108.800 -1.160 0.000 3.079 124 G HA2 -0.271 3.689 3.960 -0.000 0.000 0.214 124 G HA3 -0.271 3.689 3.960 -0.000 0.000 0.214 124 G C 0.671 175.317 174.900 -0.424 0.000 1.335 124 G CA 0.164 44.793 45.100 -0.784 0.000 0.822 124 G HN 1.310 nan 8.290 nan 0.000 0.545 125 G N 0.444 109.079 108.800 -0.274 0.000 2.494 125 G HA2 0.706 4.666 3.960 -0.000 0.000 0.270 125 G HA3 0.706 4.666 3.960 -0.000 0.000 0.270 125 G C 0.180 174.962 174.900 -0.197 0.000 1.423 125 G CA 0.581 45.558 45.100 -0.205 0.000 1.055 125 G HN 1.408 nan 8.290 nan 0.000 0.536 126 R N -1.191 119.200 120.500 -0.182 0.000 2.781 126 R HA 0.628 4.968 4.340 -0.000 0.000 0.269 126 R C -3.044 173.140 176.300 -0.192 0.000 1.025 126 R CA -1.506 54.500 56.100 -0.157 0.000 0.914 126 R CB 1.685 31.905 30.300 -0.133 0.000 1.236 126 R HN 0.428 nan 8.270 nan 0.000 0.465 127 P HA 0.215 nan 4.420 nan 0.000 0.283 127 P C -1.130 176.101 177.300 -0.116 0.000 1.271 127 P CA -0.632 62.407 63.100 -0.102 0.000 0.841 127 P CB 0.631 32.326 31.700 -0.009 0.000 1.122 128 Y N -0.424 119.891 120.300 0.026 0.000 2.544 128 Y HA 0.301 4.851 4.550 -0.000 0.000 0.330 128 Y C 1.824 177.760 175.900 0.060 0.000 1.136 128 Y CA 0.366 58.500 58.100 0.056 0.000 1.417 128 Y CB -0.024 38.504 38.460 0.113 0.000 1.229 128 Y HN 0.402 nan 8.280 nan 0.000 0.532 129 G N 2.991 111.889 108.800 0.163 0.000 3.515 129 G HA2 0.445 4.405 3.960 -0.000 0.000 0.288 129 G HA3 0.445 4.405 3.960 -0.000 0.000 0.288 129 G C -1.222 173.761 174.900 0.138 0.000 1.012 129 G CA -0.263 44.908 45.100 0.118 0.000 1.689 129 G HN 0.563 nan 8.290 nan 0.000 0.572 130 V N 0.294 120.315 119.914 0.179 0.000 3.022 130 V HA 0.706 4.826 4.120 -0.000 0.000 0.272 130 V C -0.243 176.010 176.094 0.265 0.000 1.584 130 V CA -0.091 62.319 62.300 0.183 0.000 0.974 130 V CB 1.723 33.648 31.823 0.169 0.000 1.219 130 V HN 0.800 nan 8.190 nan 0.000 0.450 131 G N 4.493 113.417 108.800 0.207 0.000 2.454 131 G HA2 0.829 4.789 3.960 -0.000 0.000 0.329 131 G HA3 0.829 4.789 3.960 -0.000 0.000 0.329 131 G C -1.575 173.506 174.900 0.301 0.000 1.177 131 G CA -0.778 44.472 45.100 0.250 0.000 0.951 131 G HN 0.912 nan 8.290 nan 0.000 0.485 132 L N 0.251 121.739 121.223 0.441 0.000 2.422 132 L HA 0.516 4.856 4.340 -0.000 0.000 0.264 132 L C -0.691 176.290 176.870 0.184 0.000 0.984 132 L CA -0.765 54.213 54.840 0.231 0.000 0.819 132 L CB 2.469 44.576 42.059 0.081 0.000 1.330 132 L HN 0.208 nan 8.230 nan 0.000 0.410 133 L N 3.390 124.677 121.223 0.107 0.000 2.296 133 L HA 0.575 4.915 4.340 -0.000 0.000 0.286 133 L C -0.902 176.008 176.870 0.067 0.000 1.023 133 L CA -0.564 54.330 54.840 0.090 0.000 0.812 133 L CB 1.897 44.001 42.059 0.075 0.000 1.223 133 L HN 0.398 nan 8.230 nan 0.000 0.421 134 I N 4.304 124.910 120.570 0.061 0.000 2.603 134 I HA 0.537 4.707 4.170 -0.000 0.000 0.300 134 I C -0.102 176.056 176.117 0.068 0.000 1.017 134 I CA -0.416 60.904 61.300 0.034 0.000 1.098 134 I CB 2.053 40.056 38.000 0.004 0.000 1.279 134 I HN 0.406 nan 8.210 nan 0.000 0.437 135 I N 0.843 121.458 120.570 0.076 0.000 2.865 135 I HA 1.058 5.228 4.170 -0.000 0.000 0.302 135 I C -0.332 175.871 176.117 0.144 0.000 1.140 135 I CA -0.438 60.947 61.300 0.142 0.000 1.021 135 I CB 2.357 40.481 38.000 0.206 0.000 1.233 135 I HN 0.651 nan 8.210 nan 0.000 0.427 136 G N 2.401 111.325 108.800 0.206 0.000 2.506 136 G HA2 0.487 4.447 3.960 -0.000 0.000 0.292 136 G HA3 0.487 4.447 3.960 -0.000 0.000 0.292 136 G C -2.660 172.420 174.900 0.300 0.000 1.425 136 G CA -0.617 44.631 45.100 0.246 0.000 0.788 136 G HN 0.795 nan 8.290 nan 0.000 0.490 137 Y N 1.747 122.120 120.300 0.123 0.000 2.475 137 Y HA 0.407 4.957 4.550 -0.000 0.000 0.343 137 Y C -0.157 175.718 175.900 -0.041 0.000 1.068 137 Y CA -0.790 57.354 58.100 0.073 0.000 1.307 137 Y CB 0.701 39.203 38.460 0.071 0.000 1.097 137 Y HN 0.780 nan 8.280 nan 0.000 0.530 138 D N 1.938 122.145 120.400 -0.321 0.000 2.311 138 D HA 0.220 4.860 4.640 -0.000 0.000 0.278 138 D C 0.615 176.703 176.300 -0.354 0.000 1.189 138 D CA 0.023 53.821 54.000 -0.337 0.000 1.117 138 D CB 0.594 41.208 40.800 -0.309 0.000 1.168 138 D HN 0.323 nan 8.370 nan 0.000 0.509 139 K N -0.900 119.363 120.400 -0.227 0.000 2.352 139 K HA 0.153 4.473 4.320 -0.000 0.000 0.194 139 K C 0.754 177.267 176.600 -0.146 0.000 1.038 139 K CA 0.280 56.467 56.287 -0.168 0.000 1.023 139 K CB 0.368 32.805 32.500 -0.106 0.000 0.840 139 K HN 0.316 nan 8.250 nan 0.000 0.519 140 S N 0.260 115.905 115.700 -0.091 0.000 2.602 140 S HA 0.342 4.812 4.470 -0.000 0.000 0.246 140 S C 0.858 175.363 174.600 -0.158 0.000 1.009 140 S CA -0.286 57.901 58.200 -0.023 0.000 1.052 140 S CB 0.064 63.351 63.200 0.145 0.000 0.778 140 S HN 0.410 nan 8.310 nan 0.000 0.455 141 G N 1.784 110.372 108.800 -0.352 0.000 2.564 141 G HA2 -0.026 3.934 3.960 -0.000 0.000 0.273 141 G HA3 -0.026 3.934 3.960 -0.000 0.000 0.273 141 G C 0.254 174.859 174.900 -0.493 0.000 1.242 141 G CA -0.387 44.379 45.100 -0.556 0.000 0.951 141 G HN 1.442 nan 8.290 nan 0.000 0.564 142 A N -0.004 122.714 122.820 -0.170 0.000 2.406 142 A HA 0.645 4.965 4.320 -0.000 0.000 0.243 142 A C 0.364 177.829 177.584 -0.198 0.000 1.082 142 A CA 1.010 53.072 52.037 0.042 0.000 0.786 142 A CB 0.199 19.298 19.000 0.165 0.000 1.029 142 A HN 1.235 nan 8.150 nan 0.000 0.495 143 H N -0.979 118.127 119.070 0.061 0.000 3.068 143 H HA 0.549 5.105 4.556 -0.000 0.000 0.342 143 H C -1.654 173.708 175.328 0.056 0.000 1.284 143 H CA -0.522 55.543 56.048 0.028 0.000 1.181 143 H CB 1.572 31.322 29.762 -0.020 0.000 1.898 143 H HN 0.707 nan 8.280 nan 0.000 0.540 144 L N 2.478 123.802 121.223 0.168 0.000 2.493 144 L HA 0.452 4.792 4.340 -0.000 0.000 0.265 144 L C -1.960 174.962 176.870 0.088 0.000 0.954 144 L CA -0.765 54.148 54.840 0.121 0.000 0.844 144 L CB 1.557 43.686 42.059 0.116 0.000 1.302 144 L HN 0.295 nan 8.230 nan 0.000 0.405 145 L N 3.837 125.108 121.223 0.080 0.000 2.354 145 L HA 0.629 4.969 4.340 -0.000 0.000 0.269 145 L C -0.379 176.547 176.870 0.093 0.000 1.005 145 L CA -0.316 54.569 54.840 0.075 0.000 0.819 145 L CB 1.790 43.888 42.059 0.065 0.000 1.311 145 L HN 0.487 nan 8.230 nan 0.000 0.423 146 E N 1.982 122.238 120.200 0.094 0.000 2.129 146 E HA 0.317 4.667 4.350 -0.000 0.000 0.268 146 E C -1.811 174.867 176.600 0.131 0.000 0.900 146 E CA -0.380 56.079 56.400 0.098 0.000 0.755 146 E CB 1.534 31.269 29.700 0.058 0.000 1.117 146 E HN 0.374 nan 8.360 nan 0.000 0.410 147 F N 3.921 123.872 119.950 0.002 0.000 2.520 147 F HA 0.450 4.977 4.527 -0.000 0.000 0.322 147 F C -0.860 174.937 175.800 -0.006 0.000 1.103 147 F CA -0.566 57.428 58.000 -0.011 0.000 0.926 147 F CB 1.282 40.264 39.000 -0.030 0.000 1.154 147 F HN 0.146 nan 8.300 nan 0.000 0.453 148 Q N 5.736 124.798 119.800 -1.230 0.000 2.387 148 Q HA 0.368 4.708 4.340 -0.000 0.000 0.273 148 Q C -2.285 172.939 176.000 -1.294 0.000 1.089 148 Q CA -2.251 52.950 55.803 -1.002 0.000 0.824 148 Q CB 1.827 30.317 28.738 -0.413 0.000 1.367 148 Q HN 0.393 nan 8.270 nan 0.000 0.443 149 P HA -0.120 nan 4.420 nan 0.000 0.222 149 P C 0.765 177.994 177.300 -0.119 0.000 1.147 149 P CA 1.224 64.207 63.100 -0.193 0.000 0.790 149 P CB 0.266 31.967 31.700 0.002 0.000 0.780 150 S N -1.654 113.939 115.700 -0.177 0.000 2.653 150 S HA 0.152 4.622 4.470 -0.000 0.000 0.233 150 S C 1.636 176.182 174.600 -0.091 0.000 0.970 150 S CA 0.497 58.636 58.200 -0.102 0.000 0.947 150 S CB -1.534 61.610 63.200 -0.092 0.000 0.771 150 S HN 0.300 nan 8.310 nan 0.000 0.538 151 G N 1.567 110.296 108.800 -0.118 0.000 2.153 151 G HA2 -0.244 3.716 3.960 -0.000 0.000 0.252 151 G HA3 -0.244 3.716 3.960 -0.000 0.000 0.252 151 G C -0.313 174.568 174.900 -0.031 0.000 0.994 151 G CA -0.092 44.994 45.100 -0.024 0.000 0.698 151 G HN 0.570 nan 8.290 nan 0.000 0.521 152 N N 0.247 118.880 118.700 -0.112 0.000 2.457 152 N HA 0.458 5.198 4.740 -0.000 0.000 0.250 152 N C -0.206 175.284 175.510 -0.032 0.000 0.982 152 N CA -0.086 52.928 53.050 -0.059 0.000 0.941 152 N CB 2.031 40.477 38.487 -0.069 0.000 1.120 152 N HN 0.129 nan 8.380 nan 0.000 0.505 153 V N 1.679 121.623 119.914 0.051 0.000 2.384 153 V HA 0.494 4.614 4.120 -0.000 0.000 0.287 153 V C 0.265 176.399 176.094 0.067 0.000 1.020 153 V CA -0.714 61.646 62.300 0.099 0.000 0.850 153 V CB 1.369 33.289 31.823 0.162 0.000 0.987 153 V HN 0.596 nan 8.190 nan 0.000 0.436 154 T N 1.182 115.768 114.554 0.054 0.000 2.856 154 T HA 0.599 4.949 4.350 -0.000 0.000 0.283 154 T C -0.559 174.161 174.700 0.034 0.000 1.008 154 T CA -0.697 61.425 62.100 0.036 0.000 0.997 154 T CB 2.228 71.109 68.868 0.021 0.000 0.992 154 T HN 0.759 nan 8.240 nan 0.000 0.454 155 E N 2.164 122.373 120.200 0.015 0.000 2.130 155 E HA 0.465 4.814 4.350 -0.000 0.000 0.284 155 E C -1.036 175.530 176.600 -0.056 0.000 1.018 155 E CA -0.642 55.757 56.400 -0.002 0.000 0.817 155 E CB 0.299 30.000 29.700 0.002 0.000 1.078 155 E HN 0.370 nan 8.360 nan 0.000 0.396 156 L N 3.945 125.145 121.223 -0.038 0.000 2.293 156 L HA 0.319 4.659 4.340 -0.000 0.000 0.264 156 L C -0.018 176.817 176.870 -0.059 0.000 1.029 156 L CA -0.518 54.292 54.840 -0.051 0.000 0.897 156 L CB 0.079 42.170 42.059 0.053 0.000 1.497 156 L HN 0.628 nan 8.230 nan 0.000 0.495 157 Y N -0.713 119.657 120.300 0.116 0.000 2.444 157 Y HA 0.628 5.178 4.550 -0.000 0.000 0.252 157 Y C 0.787 176.791 175.900 0.174 0.000 1.091 157 Y CA -0.052 58.147 58.100 0.164 0.000 1.276 157 Y CB 0.856 39.435 38.460 0.199 0.000 1.170 157 Y HN 0.548 nan 8.280 nan 0.000 0.517 158 G N -1.404 107.560 108.800 0.273 0.000 2.338 158 G HA2 0.438 4.398 3.960 -0.000 0.000 0.295 158 G HA3 0.438 4.398 3.960 -0.000 0.000 0.295 158 G C -1.199 173.780 174.900 0.131 0.000 1.461 158 G CA -0.003 45.187 45.100 0.150 0.000 0.817 158 G HN -0.008 nan 8.290 nan 0.000 0.556 159 T N -1.922 112.680 114.554 0.081 0.000 2.672 159 T HA 0.737 5.087 4.350 -0.000 0.000 0.302 159 T C -1.500 173.229 174.700 0.048 0.000 1.863 159 T CA 0.821 62.966 62.100 0.076 0.000 0.979 159 T CB 0.645 69.559 68.868 0.076 0.000 1.905 159 T HN 2.516 nan 8.240 nan 0.000 0.507 160 A N 1.279 124.128 122.820 0.049 0.000 2.556 160 A HA 0.966 5.286 4.320 -0.000 0.000 0.294 160 A C -1.049 176.558 177.584 0.039 0.000 1.091 160 A CA -0.713 51.345 52.037 0.036 0.000 0.704 160 A CB 1.153 20.170 19.000 0.027 0.000 1.300 160 A HN 1.376 nan 8.150 nan 0.000 0.406 161 I N -1.919 118.672 120.570 0.036 0.000 2.994 161 I HA 0.942 5.112 4.170 -0.000 0.000 0.306 161 I C 0.220 176.357 176.117 0.033 0.000 1.195 161 I CA -0.501 60.821 61.300 0.036 0.000 1.001 161 I CB 1.999 40.026 38.000 0.045 0.000 1.244 161 I HN 1.901 nan 8.210 nan 0.000 0.437 162 G N 1.849 110.668 108.800 0.031 0.000 2.422 162 G HA2 0.383 4.343 3.960 -0.000 0.000 0.607 162 G HA3 0.383 4.343 3.960 -0.000 0.000 0.607 162 G C -0.732 174.183 174.900 0.025 0.000 1.270 162 G CA -0.394 44.724 45.100 0.030 0.000 0.992 162 G HN 1.485 nan 8.290 nan 0.000 0.499 163 A N -0.308 122.526 122.820 0.023 0.000 2.454 163 A HA 0.679 4.999 4.320 -0.000 0.000 0.260 163 A C 1.333 178.928 177.584 0.019 0.000 1.106 163 A CA 1.331 53.380 52.037 0.020 0.000 0.780 163 A CB -0.218 18.793 19.000 0.019 0.000 1.044 163 A HN 2.062 nan 8.150 nan 0.000 0.498 164 R N 0.893 121.404 120.500 0.019 0.000 3.651 164 R HA -0.188 4.152 4.340 -0.000 0.000 0.292 164 R C 1.280 177.593 176.300 0.022 0.000 1.161 164 R CA 1.049 57.161 56.100 0.020 0.000 0.787 164 R CB -2.667 27.644 30.300 0.018 0.000 1.249 164 R HN 1.044 nan 8.270 nan 0.000 0.476 165 S N -1.416 114.298 115.700 0.024 0.000 2.474 165 S HA -0.211 4.259 4.470 -0.000 0.000 0.235 165 S C 1.692 176.312 174.600 0.034 0.000 0.997 165 S CA 0.803 59.019 58.200 0.027 0.000 0.949 165 S CB 0.062 63.279 63.200 0.028 0.000 0.766 165 S HN 0.392 nan 8.310 nan 0.000 0.517 166 Q N 2.636 122.457 119.800 0.035 0.000 1.956 166 Q HA -0.035 4.305 4.340 -0.000 0.000 0.208 166 Q C 2.283 178.316 176.000 0.056 0.000 0.998 166 Q CA 2.326 58.155 55.803 0.043 0.000 0.855 166 Q CB -1.553 27.208 28.738 0.037 0.000 0.928 166 Q HN 0.538 nan 8.270 nan 0.000 0.418 167 G N -0.371 108.460 108.800 0.052 0.000 2.562 167 G HA2 -0.275 3.685 3.960 -0.000 0.000 0.223 167 G HA3 -0.275 3.685 3.960 -0.000 0.000 0.223 167 G C 1.356 176.313 174.900 0.095 0.000 1.102 167 G CA 1.528 46.669 45.100 0.069 0.000 0.742 167 G HN 0.577 nan 8.290 nan 0.000 0.587 168 A N 0.132 122.993 122.820 0.069 0.000 1.911 168 A HA 0.243 4.563 4.320 -0.000 0.000 0.212 168 A C 2.206 179.867 177.584 0.129 0.000 1.189 168 A CA 1.615 53.694 52.037 0.069 0.000 0.639 168 A CB -0.237 18.765 19.000 0.005 0.000 0.839 168 A HN 0.309 nan 8.150 nan 0.000 0.449 169 K N -0.144 120.317 120.400 0.101 0.000 2.113 169 K HA -0.177 4.143 4.320 -0.000 0.000 0.208 169 K C 2.189 178.869 176.600 0.134 0.000 1.047 169 K CA 2.115 58.468 56.287 0.111 0.000 0.928 169 K CB -0.255 32.294 32.500 0.082 0.000 0.716 169 K HN 0.768 nan 8.250 nan 0.000 0.446 170 T N -2.016 112.616 114.554 0.130 0.000 2.770 170 T HA -0.171 4.178 4.350 -0.000 0.000 0.258 170 T C 1.826 176.622 174.700 0.160 0.000 1.039 170 T CA 0.909 63.081 62.100 0.119 0.000 1.143 170 T CB -0.842 68.081 68.868 0.092 0.000 0.866 170 T HN 0.323 nan 8.240 nan 0.000 0.428 171 Y N 2.268 122.604 120.300 0.061 0.000 2.139 171 Y HA -0.173 4.377 4.550 -0.000 0.000 0.282 171 Y C 2.085 178.051 175.900 0.111 0.000 1.179 171 Y CA 1.374 59.517 58.100 0.070 0.000 1.161 171 Y CB -0.476 38.021 38.460 0.062 0.000 0.970 171 Y HN 0.146 nan 8.280 nan 0.000 0.511 172 L N -0.075 121.423 121.223 0.458 0.000 2.005 172 L HA -0.200 4.140 4.340 -0.000 0.000 0.207 172 L C 2.514 179.554 176.870 0.284 0.000 1.072 172 L CA 1.751 56.858 54.840 0.446 0.000 0.744 172 L CB -0.719 41.541 42.059 0.334 0.000 0.895 172 L HN 0.184 nan 8.230 nan 0.000 0.433 173 E N 0.410 120.718 120.200 0.180 0.000 2.147 173 E HA -0.250 4.100 4.350 -0.000 0.000 0.199 173 E C 2.190 178.804 176.600 0.023 0.000 1.005 173 E CA 1.616 58.075 56.400 0.099 0.000 0.810 173 E CB 0.110 29.858 29.700 0.080 0.000 0.736 173 E HN 0.310 nan 8.360 nan 0.000 0.460 174 R N -0.954 119.543 120.500 -0.006 0.000 2.048 174 R HA 0.018 4.358 4.340 -0.000 0.000 0.224 174 R C 2.532 178.750 176.300 -0.137 0.000 1.163 174 R CA 1.565 57.616 56.100 -0.081 0.000 0.956 174 R CB -0.916 29.318 30.300 -0.110 0.000 0.849 174 R HN 0.304 nan 8.270 nan 0.000 0.435 175 T N 0.989 115.445 114.554 -0.164 0.000 3.219 175 T HA -0.055 4.295 4.350 -0.000 0.000 0.264 175 T C 1.671 176.182 174.700 -0.315 0.000 1.178 175 T CA 0.351 62.353 62.100 -0.163 0.000 1.057 175 T CB -0.272 68.530 68.868 -0.111 0.000 0.919 175 T HN 0.038 nan 8.240 nan 0.000 0.545 176 L N 2.688 123.659 121.223 -0.420 0.000 1.933 176 L HA -0.112 4.228 4.340 -0.000 0.000 0.220 176 L C 1.741 178.084 176.870 -0.880 0.000 1.078 176 L CA 2.232 56.525 54.840 -0.911 0.000 0.773 176 L CB -1.493 40.313 42.059 -0.422 0.000 0.890 176 L HN 0.240 nan 8.230 nan 0.000 0.434 177 D N -0.907 119.215 120.400 -0.463 0.000 2.276 177 D HA -0.232 4.408 4.640 -0.000 0.000 0.200 177 D C 1.833 177.953 176.300 -0.300 0.000 1.004 177 D CA 1.907 55.710 54.000 -0.328 0.000 0.898 177 D CB -0.254 40.424 40.800 -0.204 0.000 0.906 177 D HN 0.544 nan 8.370 nan 0.000 0.457 178 T N 0.157 114.521 114.554 -0.317 0.000 2.671 178 T HA -0.089 4.261 4.350 -0.000 0.000 0.250 178 T C 1.744 176.375 174.700 -0.116 0.000 1.068 178 T CA 1.097 63.094 62.100 -0.171 0.000 1.177 178 T CB -0.681 68.138 68.868 -0.082 0.000 0.876 178 T HN 0.306 nan 8.240 nan 0.000 0.405 179 F N 1.967 121.913 119.950 -0.007 0.000 2.250 179 F HA 0.029 4.556 4.527 -0.000 0.000 0.301 179 F C 1.953 177.751 175.800 -0.004 0.000 1.077 179 F CA -0.069 57.938 58.000 0.011 0.000 1.348 179 F CB -1.346 37.679 39.000 0.041 0.000 1.040 179 F HN 0.070 nan 8.300 nan 0.000 0.509 180 I N 0.790 121.362 120.570 0.004 0.000 2.700 180 I HA -0.158 4.012 4.170 -0.000 0.000 0.261 180 I C 1.809 177.947 176.117 0.034 0.000 1.219 180 I CA 1.233 62.559 61.300 0.043 0.000 1.463 180 I CB -0.758 37.074 38.000 -0.280 0.000 1.092 180 I HN 0.164 nan 8.210 nan 0.000 0.452 181 K N 0.097 120.504 120.400 0.011 0.000 2.374 181 K HA 0.262 4.582 4.320 -0.000 0.000 0.196 181 K C 0.438 177.077 176.600 0.065 0.000 1.023 181 K CA 0.002 56.302 56.287 0.021 0.000 1.103 181 K CB 0.243 32.733 32.500 -0.018 0.000 0.848 181 K HN 0.291 nan 8.250 nan 0.000 0.528 182 I N 3.251 123.889 120.570 0.114 0.000 2.270 182 I HA 0.012 4.182 4.170 -0.000 0.000 0.300 182 I C -0.646 175.549 176.117 0.131 0.000 1.186 182 I CA 0.323 61.693 61.300 0.117 0.000 1.431 182 I CB -0.147 37.936 38.000 0.138 0.000 1.485 182 I HN -0.133 nan 8.210 nan 0.000 0.650 183 D N 4.773 125.239 120.400 0.110 0.000 2.308 183 D HA 0.419 5.059 4.640 -0.000 0.000 0.242 183 D C 0.960 177.332 176.300 0.119 0.000 1.059 183 D CA 0.014 54.090 54.000 0.127 0.000 0.830 183 D CB 2.254 43.109 40.800 0.092 0.000 1.161 183 D HN 0.674 nan 8.370 nan 0.000 0.494 184 G N 3.203 112.109 108.800 0.176 0.000 2.213 184 G HA2 -0.249 3.711 3.960 -0.000 0.000 0.226 184 G HA3 -0.249 3.711 3.960 -0.000 0.000 0.226 184 G C 0.319 175.281 174.900 0.103 0.000 0.992 184 G CA -0.211 44.976 45.100 0.145 0.000 0.632 184 G HN 0.576 nan 8.290 nan 0.000 0.511 185 N N 0.852 119.595 118.700 0.071 0.000 2.483 185 N HA 0.548 5.288 4.740 -0.000 0.000 0.267 185 N C -0.931 174.524 175.510 -0.092 0.000 0.998 185 N CA -1.584 51.463 53.050 -0.005 0.000 0.918 185 N CB 2.315 40.813 38.487 0.018 0.000 1.215 185 N HN 0.010 nan 8.380 nan 0.000 0.500 186 P HA -0.021 nan 4.420 nan 0.000 0.214 186 P C 0.119 177.345 177.300 -0.122 0.000 1.167 186 P CA 1.182 64.095 63.100 -0.311 0.000 0.882 186 P CB 0.322 31.796 31.700 -0.376 0.000 0.777 187 D N 0.051 120.439 120.400 -0.021 0.000 2.239 187 D HA -0.197 4.443 4.640 -0.000 0.000 0.202 187 D C 1.931 178.303 176.300 0.120 0.000 0.993 187 D CA 1.077 55.165 54.000 0.146 0.000 0.874 187 D CB -0.354 40.526 40.800 0.133 0.000 0.922 187 D HN 0.179 nan 8.370 nan 0.000 0.464 188 E N 0.250 120.477 120.200 0.044 0.000 2.046 188 E HA -0.048 4.302 4.350 -0.000 0.000 0.190 188 E C 2.235 178.859 176.600 0.039 0.000 0.982 188 E CA 0.229 56.661 56.400 0.053 0.000 0.800 188 E CB -0.442 29.288 29.700 0.050 0.000 0.756 188 E HN 0.350 nan 8.360 nan 0.000 0.449 189 L N 0.564 121.789 121.223 0.002 0.000 2.012 189 L HA -0.202 4.138 4.340 -0.000 0.000 0.210 189 L C 2.397 179.220 176.870 -0.079 0.000 1.073 189 L CA 0.993 55.819 54.840 -0.023 0.000 0.748 189 L CB -0.232 41.804 42.059 -0.038 0.000 0.891 189 L HN 0.135 nan 8.230 nan 0.000 0.431 190 I N -0.453 120.040 120.570 -0.128 0.000 2.090 190 I HA -0.358 3.812 4.170 -0.000 0.000 0.236 190 I C 2.495 178.529 176.117 -0.138 0.000 1.064 190 I CA 1.488 62.646 61.300 -0.237 0.000 1.324 190 I CB -0.430 37.231 38.000 -0.566 0.000 1.044 190 I HN 0.197 nan 8.210 nan 0.000 0.399 191 K N 0.958 121.362 120.400 0.006 0.000 2.127 191 K HA -0.256 4.064 4.320 -0.000 0.000 0.208 191 K C 2.190 178.812 176.600 0.037 0.000 1.047 191 K CA 1.761 58.104 56.287 0.094 0.000 0.927 191 K CB -0.401 32.184 32.500 0.142 0.000 0.716 191 K HN 0.399 nan 8.250 nan 0.000 0.450 192 A N 1.267 124.110 122.820 0.039 0.000 1.845 192 A HA -0.107 4.213 4.320 -0.000 0.000 0.215 192 A C 2.513 180.077 177.584 -0.032 0.000 1.195 192 A CA 1.997 54.083 52.037 0.082 0.000 0.616 192 A CB -1.370 17.698 19.000 0.114 0.000 0.832 192 A HN 0.433 nan 8.150 nan 0.000 0.443 193 G N -0.522 108.212 108.800 -0.109 0.000 2.440 193 G HA2 -0.154 3.806 3.960 -0.000 0.000 0.218 193 G HA3 -0.154 3.806 3.960 -0.000 0.000 0.218 193 G C 1.524 176.312 174.900 -0.187 0.000 1.154 193 G CA 1.387 46.385 45.100 -0.172 0.000 0.767 193 G HN 0.340 nan 8.290 nan 0.000 0.552 194 V N 0.632 120.459 119.914 -0.146 0.000 2.287 194 V HA -0.230 3.890 4.120 -0.000 0.000 0.248 194 V C 2.580 178.578 176.094 -0.161 0.000 1.053 194 V CA 2.420 64.647 62.300 -0.122 0.000 1.027 194 V CB -0.544 31.249 31.823 -0.051 0.000 0.646 194 V HN 0.545 nan 8.190 nan 0.000 0.447 195 E N -0.045 120.045 120.200 -0.182 0.000 2.077 195 E HA -0.215 4.135 4.350 -0.000 0.000 0.193 195 E C 2.274 178.474 176.600 -0.668 0.000 0.989 195 E CA 1.282 57.525 56.400 -0.262 0.000 0.800 195 E CB -0.311 29.346 29.700 -0.073 0.000 0.746 195 E HN 0.570 nan 8.360 nan 0.000 0.452 196 A N 0.866 123.089 122.820 -0.995 0.000 1.948 196 A HA -0.208 4.112 4.320 -0.000 0.000 0.220 196 A C 2.180 179.497 177.584 -0.445 0.000 1.177 196 A CA 1.439 52.820 52.037 -1.093 0.000 0.636 196 A CB -0.539 18.129 19.000 -0.552 0.000 0.815 196 A HN 0.476 nan 8.150 nan 0.000 0.449 197 I N -0.025 120.373 120.570 -0.287 0.000 2.339 197 I HA -0.166 4.004 4.170 -0.000 0.000 0.245 197 I C 2.498 178.546 176.117 -0.116 0.000 1.096 197 I CA 1.462 62.671 61.300 -0.152 0.000 1.408 197 I CB -0.062 37.872 38.000 -0.109 0.000 1.092 197 I HN 0.400 nan 8.210 nan 0.000 0.423 198 S N -0.119 115.509 115.700 -0.120 0.000 2.462 198 S HA -0.270 4.200 4.470 -0.000 0.000 0.243 198 S C 1.603 176.173 174.600 -0.050 0.000 1.003 198 S CA 0.886 59.044 58.200 -0.069 0.000 0.970 198 S CB -0.561 62.605 63.200 -0.057 0.000 0.762 198 S HN 0.501 nan 8.310 nan 0.000 0.510 199 Q N 1.020 120.771 119.800 -0.082 0.000 2.259 199 Q HA 0.320 4.660 4.340 -0.000 0.000 0.228 199 Q C 0.277 176.276 176.000 -0.001 0.000 0.909 199 Q CA -0.054 55.737 55.803 -0.021 0.000 0.948 199 Q CB -0.493 28.230 28.738 -0.025 0.000 1.041 199 Q HN 0.429 nan 8.270 nan 0.000 0.445 200 S N -1.746 113.949 115.700 -0.010 0.000 2.702 200 S HA 0.215 4.685 4.470 -0.000 0.000 0.257 200 S C -0.224 174.378 174.600 0.003 0.000 0.981 200 S CA -0.458 57.743 58.200 0.002 0.000 1.414 200 S CB 0.305 63.503 63.200 -0.004 0.000 1.239 200 S HN 0.283 nan 8.310 nan 0.000 0.676 201 L N 0.818 122.041 121.223 -0.000 0.000 2.466 201 L HA 0.566 4.906 4.340 -0.000 0.000 0.257 201 L C 1.250 178.126 176.870 0.010 0.000 1.189 201 L CA -0.208 54.635 54.840 0.004 0.000 0.813 201 L CB 0.392 42.451 42.059 -0.001 0.000 1.118 201 L HN 0.036 nan 8.230 nan 0.000 0.471 202 R N -0.727 119.781 120.500 0.013 0.000 3.071 202 R HA 0.021 4.361 4.340 -0.000 0.000 0.138 202 R C 1.225 177.535 176.300 0.016 0.000 0.826 202 R CA 0.200 56.308 56.100 0.014 0.000 1.659 202 R CB -0.327 29.982 30.300 0.015 0.000 1.678 202 R HN 0.695 nan 8.270 nan 0.000 0.514 203 D N 0.788 121.199 120.400 0.018 0.000 2.084 203 D HA -0.092 4.548 4.640 -0.000 0.000 0.194 203 D C 0.231 176.544 176.300 0.021 0.000 0.990 203 D CA 1.876 55.889 54.000 0.021 0.000 0.826 203 D CB 0.417 41.234 40.800 0.029 0.000 0.971 203 D HN 0.398 nan 8.370 nan 0.000 0.453 204 E N -1.853 118.359 120.200 0.020 0.000 2.388 204 E HA 0.111 4.461 4.350 -0.000 0.000 0.269 204 E C -1.039 175.567 176.600 0.011 0.000 1.172 204 E CA -0.628 55.782 56.400 0.017 0.000 0.887 204 E CB 0.417 30.130 29.700 0.021 0.000 1.544 204 E HN -0.082 nan 8.360 nan 0.000 0.451 205 S N -0.366 115.338 115.700 0.007 0.000 2.600 205 S HA 0.439 4.909 4.470 -0.000 0.000 0.265 205 S C 0.168 174.763 174.600 -0.009 0.000 1.325 205 S CA -0.522 57.678 58.200 -0.001 0.000 1.002 205 S CB -0.207 62.993 63.200 -0.001 0.000 0.921 205 S HN 0.360 nan 8.310 nan 0.000 0.554 206 L N 2.438 123.649 121.223 -0.021 0.000 2.350 206 L HA 0.668 5.008 4.340 -0.000 0.000 0.275 206 L C 0.720 177.564 176.870 -0.043 0.000 1.099 206 L CA -0.541 54.274 54.840 -0.041 0.000 0.808 206 L CB 0.434 42.465 42.059 -0.047 0.000 1.149 206 L HN 0.738 nan 8.230 nan 0.000 0.442 207 T N -1.519 112.993 114.554 -0.070 0.000 2.844 207 T HA 0.464 4.814 4.350 -0.000 0.000 0.274 207 T C 0.952 175.602 174.700 -0.083 0.000 0.991 207 T CA -0.457 61.606 62.100 -0.061 0.000 0.983 207 T CB 1.101 69.939 68.868 -0.050 0.000 1.310 207 T HN 0.251 nan 8.240 nan 0.000 0.596 208 V N 1.213 121.091 119.914 -0.061 0.000 2.626 208 V HA -0.067 4.053 4.120 -0.000 0.000 0.252 208 V C 1.927 177.964 176.094 -0.094 0.000 1.067 208 V CA 2.013 64.282 62.300 -0.053 0.000 1.081 208 V CB -0.715 31.095 31.823 -0.023 0.000 0.686 208 V HN 0.808 nan 8.190 nan 0.000 0.468 209 D N -0.456 119.852 120.400 -0.152 0.000 2.240 209 D HA -0.063 4.577 4.640 -0.000 0.000 0.206 209 D C 1.724 177.626 176.300 -0.663 0.000 0.963 209 D CA 1.023 54.862 54.000 -0.269 0.000 0.863 209 D CB -0.265 40.458 40.800 -0.129 0.000 0.973 209 D HN 0.587 nan 8.370 nan 0.000 0.501 210 N N 0.321 118.641 118.700 -0.633 0.000 2.300 210 N HA -0.034 4.706 4.740 -0.000 0.000 0.179 210 N C 0.607 175.934 175.510 -0.305 0.000 1.016 210 N CA -0.062 52.614 53.050 -0.624 0.000 0.876 210 N CB 0.267 38.555 38.487 -0.331 0.000 0.979 210 N HN 0.015 nan 8.380 nan 0.000 0.432 211 L N 0.371 121.475 121.223 -0.198 0.000 2.399 211 L HA 0.400 4.740 4.340 -0.000 0.000 0.266 211 L C -0.163 176.663 176.870 -0.074 0.000 1.114 211 L CA 0.166 54.943 54.840 -0.106 0.000 0.804 211 L CB 1.466 43.487 42.059 -0.064 0.000 1.146 211 L HN -0.169 nan 8.230 nan 0.000 0.451 212 S N 3.590 119.261 115.700 -0.048 0.000 2.548 212 S HA 0.745 5.215 4.470 -0.000 0.000 0.278 212 S C -1.230 173.351 174.600 -0.033 0.000 1.150 212 S CA -0.594 57.589 58.200 -0.028 0.000 0.907 212 S CB 0.599 63.783 63.200 -0.026 0.000 1.108 212 S HN 0.483 nan 8.310 nan 0.000 0.459 213 I N 2.427 122.983 120.570 -0.023 0.000 2.969 213 I HA 0.840 5.010 4.170 -0.000 0.000 0.307 213 I C -0.397 175.658 176.117 -0.103 0.000 1.149 213 I CA -0.951 60.320 61.300 -0.049 0.000 1.008 213 I CB 2.298 40.271 38.000 -0.045 0.000 1.232 213 I HN 0.792 nan 8.210 nan 0.000 0.435 214 A N 4.111 126.839 122.820 -0.152 0.000 2.539 214 A HA 0.942 5.262 4.320 -0.000 0.000 0.296 214 A C -1.616 175.794 177.584 -0.291 0.000 1.073 214 A CA -0.431 51.392 52.037 -0.355 0.000 0.700 214 A CB 2.161 20.961 19.000 -0.333 0.000 1.296 214 A HN 0.653 nan 8.150 nan 0.000 0.405 215 I N 0.196 120.498 120.570 -0.447 0.000 3.093 215 I HA 0.821 4.991 4.170 -0.000 0.000 0.308 215 I C -1.798 174.223 176.117 -0.160 0.000 1.303 215 I CA -0.641 60.552 61.300 -0.179 0.000 0.975 215 I CB 2.243 40.212 38.000 -0.051 0.000 1.286 215 I HN 1.196 nan 8.210 nan 0.000 0.459 216 V N 4.976 124.951 119.914 0.101 0.000 2.950 216 V HA 0.981 5.101 4.120 -0.000 0.000 0.295 216 V C -0.753 175.443 176.094 0.170 0.000 1.297 216 V CA 0.725 63.149 62.300 0.206 0.000 0.962 216 V CB 1.389 33.486 31.823 0.458 0.000 1.081 216 V HN 1.329 nan 8.190 nan 0.000 0.432 217 G N 3.817 112.620 108.800 0.004 0.000 2.561 217 G HA2 0.294 4.254 3.960 -0.000 0.000 0.310 217 G HA3 0.294 4.254 3.960 -0.000 0.000 0.310 217 G C -0.144 174.203 174.900 -0.922 0.000 1.292 217 G CA -0.051 44.762 45.100 -0.479 0.000 0.811 217 G HN 0.986 nan 8.290 nan 0.000 0.482 218 K N 0.154 119.767 120.400 -1.312 0.000 2.587 218 K HA -0.148 4.172 4.320 -0.000 0.000 0.196 218 K C 0.539 176.934 176.600 -0.342 0.000 1.046 218 K CA 2.279 58.023 56.287 -0.905 0.000 0.930 218 K CB -0.042 32.162 32.500 -0.493 0.000 0.771 218 K HN 0.564 nan 8.250 nan 0.000 0.492 219 D N -3.685 116.575 120.400 -0.233 0.000 3.220 219 D HA -0.055 4.585 4.640 -0.000 0.000 0.445 219 D C -0.749 175.544 176.300 -0.011 0.000 0.966 219 D CA -0.261 53.701 54.000 -0.064 0.000 0.984 219 D CB -0.611 40.173 40.800 -0.026 0.000 1.740 219 D HN -0.076 nan 8.370 nan 0.000 0.291 220 T N 3.757 118.297 114.554 -0.023 0.000 3.149 220 T HA 0.421 4.771 4.350 -0.000 0.000 0.373 220 T C -2.654 172.081 174.700 0.059 0.000 1.364 220 T CA -1.021 61.108 62.100 0.049 0.000 1.110 220 T CB 1.988 70.934 68.868 0.130 0.000 1.127 220 T HN 0.019 nan 8.240 nan 0.000 0.576 221 P HA 0.086 nan 4.420 nan 0.000 0.269 221 P C 0.066 177.445 177.300 0.130 0.000 1.209 221 P CA -0.592 62.577 63.100 0.116 0.000 0.776 221 P CB 0.613 32.368 31.700 0.091 0.000 0.876 222 F N 3.363 123.326 119.950 0.020 0.000 2.580 222 F HA 0.009 4.536 4.527 -0.000 0.000 0.398 222 F C 0.449 176.212 175.800 -0.061 0.000 1.023 222 F CA 1.389 59.381 58.000 -0.012 0.000 1.188 222 F CB -0.026 38.963 39.000 -0.020 0.000 1.005 222 F HN 0.317 nan 8.300 nan 0.000 0.546 223 T N 5.112 119.349 114.554 -0.527 0.000 2.900 223 T HA 0.710 5.060 4.350 -0.000 0.000 0.303 223 T C -0.601 173.576 174.700 -0.872 0.000 1.142 223 T CA -0.956 60.837 62.100 -0.512 0.000 1.007 223 T CB 1.778 70.447 68.868 -0.332 0.000 1.156 223 T HN 0.448 nan 8.240 nan 0.000 0.490 224 I N 1.193 121.305 120.570 -0.765 0.000 2.603 224 I HA 0.475 4.645 4.170 -0.000 0.000 0.300 224 I C -1.245 174.325 176.117 -0.911 0.000 1.017 224 I CA -1.328 59.517 61.300 -0.758 0.000 1.098 224 I CB 2.002 39.791 38.000 -0.350 0.000 1.279 224 I HN 0.632 nan 8.210 nan 0.000 0.437 225 Y N 2.246 122.480 120.300 -0.110 0.000 2.334 225 Y HA 0.359 4.909 4.550 -0.000 0.000 0.336 225 Y C -0.455 175.417 175.900 -0.046 0.000 0.960 225 Y CA -1.081 56.980 58.100 -0.065 0.000 1.164 225 Y CB 0.959 39.383 38.460 -0.060 0.000 1.155 225 Y HN 0.402 nan 8.280 nan 0.000 0.478 226 D N 1.860 122.316 120.400 0.094 0.000 2.256 226 D HA 0.506 5.146 4.640 -0.000 0.000 0.240 226 D C 0.819 177.150 176.300 0.052 0.000 1.062 226 D CA 0.958 54.987 54.000 0.048 0.000 0.832 226 D CB 1.103 41.916 40.800 0.021 0.000 1.135 226 D HN 0.756 nan 8.370 nan 0.000 0.484 227 G N 3.938 112.753 108.800 0.027 0.000 2.672 227 G HA2 -0.451 3.509 3.960 -0.000 0.000 0.324 227 G HA3 -0.451 3.509 3.960 -0.000 0.000 0.324 227 G C 1.016 175.930 174.900 0.023 0.000 1.286 227 G CA 1.026 46.133 45.100 0.012 0.000 1.004 227 G HN 0.616 nan 8.290 nan 0.000 0.548 228 E N 0.818 121.029 120.200 0.018 0.000 2.401 228 E HA 0.083 4.433 4.350 -0.000 0.000 0.204 228 E C 2.414 179.025 176.600 0.019 0.000 1.036 228 E CA 2.291 58.699 56.400 0.013 0.000 0.856 228 E CB -0.798 28.908 29.700 0.011 0.000 0.770 228 E HN 1.165 nan 8.360 nan 0.000 0.527 229 A N 0.755 123.602 122.820 0.045 0.000 2.072 229 A HA 0.026 4.346 4.320 -0.000 0.000 0.216 229 A C 2.232 179.844 177.584 0.048 0.000 1.156 229 A CA 0.915 52.987 52.037 0.059 0.000 0.701 229 A CB -0.287 18.797 19.000 0.141 0.000 0.816 229 A HN 0.313 nan 8.150 nan 0.000 0.458 230 V N -3.450 116.511 119.914 0.078 0.000 3.608 230 V HA 0.317 4.437 4.120 -0.000 0.000 0.269 230 V C 2.157 178.304 176.094 0.088 0.000 1.245 230 V CA 0.785 63.160 62.300 0.127 0.000 1.138 230 V CB -1.073 30.816 31.823 0.110 0.000 0.841 230 V HN 0.461 nan 8.190 nan 0.000 0.451 231 A N 2.964 125.794 122.820 0.017 0.000 1.935 231 A HA -0.396 3.924 4.320 -0.000 0.000 0.224 231 A C 2.240 179.788 177.584 -0.061 0.000 1.324 231 A CA 3.526 55.550 52.037 -0.021 0.000 0.686 231 A CB -0.863 18.117 19.000 -0.033 0.000 0.837 231 A HN 0.852 nan 8.150 nan 0.000 0.481 232 K N -1.826 118.491 120.400 -0.139 0.000 2.044 232 K HA -0.209 4.111 4.320 -0.000 0.000 0.210 232 K C 1.609 178.025 176.600 -0.307 0.000 1.049 232 K CA 1.903 58.022 56.287 -0.281 0.000 0.927 232 K CB -0.723 31.498 32.500 -0.465 0.000 0.713 232 K HN 0.504 nan 8.250 nan 0.000 0.443 233 Y N 1.686 121.940 120.300 -0.075 0.000 2.680 233 Y HA 0.082 4.632 4.550 -0.000 0.000 0.303 233 Y C 1.065 176.933 175.900 -0.054 0.000 1.166 233 Y CA -0.018 58.042 58.100 -0.067 0.000 1.344 233 Y CB -0.623 37.791 38.460 -0.076 0.000 1.002 233 Y HN 0.029 nan 8.280 nan 0.000 0.537 234 I N 0.000 120.592 120.570 0.036 0.000 2.984 234 I HA 0.000 4.170 4.170 -0.000 0.000 0.288 234 I CA 0.000 61.310 61.300 0.016 0.000 1.566 234 I CB 0.000 37.998 38.000 -0.003 0.000 1.214 234 I HN 0.000 nan 8.210 nan 0.000 0.494