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 2j01_1_G DATA FIRST_RESID 2 DATA SEQUENCE PLDVALKRKY YEEVRPELIR RFGYQNVWEV PRLEKVVINQ GLGEAKEDAR DATA SEQUENCE ILEKAAQELA LITGQKPAVT RAKKSISNFK LRKGMPIGLR VTLRRDRMWI DATA SEQUENCE FLEKLLNVAL PRIRDFRGLN PNSFDGRGNY NLGLREQLIF PEITYDMVDA DATA SEQUENCE LRGMDIAVVT TAETDEEARA LLELLGFPFR K 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 P HA 0.000 nan 4.420 nan 0.000 0.216 2 P C 0.000 177.331 177.300 0.052 0.000 1.155 2 P CA 0.000 63.131 63.100 0.052 0.000 0.800 2 P CB 0.000 31.724 31.700 0.041 0.000 0.726 3 L N -0.695 120.560 121.223 0.053 0.000 2.598 3 L HA 0.336 4.676 4.340 0.000 0.000 0.284 3 L C -1.583 175.314 176.870 0.045 0.000 1.073 3 L CA 0.852 55.722 54.840 0.050 0.000 1.361 3 L CB 0.696 42.773 42.059 0.030 0.000 2.544 3 L HN 0.048 nan 8.230 nan 0.000 0.561 4 D N 0.615 121.032 120.400 0.027 0.000 2.990 4 D HA 0.557 5.197 4.640 0.000 0.000 0.227 4 D C -0.977 175.324 176.300 0.002 0.000 1.249 4 D CA -0.292 53.705 54.000 -0.005 0.000 0.891 4 D CB 2.190 42.968 40.800 -0.037 0.000 1.647 4 D HN -0.049 nan 8.370 nan 0.000 0.530 5 V N 0.783 120.692 119.914 -0.008 0.000 2.876 5 V HA 0.596 4.716 4.120 0.000 0.000 0.312 5 V C 1.651 177.738 176.094 -0.012 0.000 1.085 5 V CA -0.396 61.915 62.300 0.019 0.000 0.945 5 V CB 1.245 33.121 31.823 0.088 0.000 1.017 5 V HN 0.862 nan 8.190 nan 0.000 0.428 6 A N 2.513 125.341 122.820 0.013 0.000 1.879 6 A HA -0.231 4.089 4.320 0.000 0.000 0.222 6 A C 1.976 179.571 177.584 0.018 0.000 1.368 6 A CA 2.710 54.757 52.037 0.016 0.000 0.707 6 A CB -1.001 18.018 19.000 0.033 0.000 0.846 6 A HN 0.926 nan 8.150 nan 0.000 0.468 7 L N -0.606 120.661 121.223 0.074 0.000 2.040 7 L HA -0.380 3.960 4.340 0.000 0.000 0.228 7 L C 2.752 179.598 176.870 -0.040 0.000 1.092 7 L CA 2.821 57.746 54.840 0.143 0.000 0.805 7 L CB -0.463 41.779 42.059 0.304 0.000 0.905 7 L HN 0.735 nan 8.230 nan 0.000 0.443 8 K N -0.390 119.815 120.400 -0.326 0.000 1.987 8 K HA -0.289 4.031 4.320 0.000 0.000 0.216 8 K C 2.221 178.639 176.600 -0.303 0.000 1.051 8 K CA 1.952 57.609 56.287 -1.051 0.000 0.942 8 K CB -0.310 31.576 32.500 -1.023 0.000 0.722 8 K HN 0.181 nan 8.250 nan 0.000 0.444 9 R N 0.860 121.284 120.500 -0.126 0.000 2.196 9 R HA -0.237 4.103 4.340 0.000 0.000 0.227 9 R C 2.284 178.617 176.300 0.055 0.000 1.108 9 R CA 2.644 58.741 56.100 -0.005 0.000 0.884 9 R CB -0.324 29.958 30.300 -0.029 0.000 0.839 9 R HN 0.222 nan 8.270 nan 0.000 0.431 10 K N -0.716 119.705 120.400 0.036 0.000 2.071 10 K HA -0.306 4.014 4.320 0.000 0.000 0.217 10 K C 2.100 178.750 176.600 0.084 0.000 1.054 10 K CA 2.258 58.581 56.287 0.060 0.000 0.937 10 K CB -0.768 31.779 32.500 0.078 0.000 0.719 10 K HN 0.338 nan 8.250 nan 0.000 0.454 11 Y N 0.899 121.161 120.300 -0.063 0.000 2.096 11 Y HA -0.354 4.196 4.550 0.000 0.000 0.276 11 Y C 1.802 177.598 175.900 -0.174 0.000 1.209 11 Y CA 1.623 59.650 58.100 -0.122 0.000 1.137 11 Y CB -0.948 37.360 38.460 -0.254 0.000 0.956 11 Y HN 0.122 nan 8.280 nan 0.000 0.506 12 Y N 0.697 120.781 120.300 -0.359 0.000 2.144 12 Y HA -0.124 4.426 4.550 0.000 0.000 0.272 12 Y C 2.172 177.935 175.900 -0.228 0.000 1.092 12 Y CA 1.506 59.353 58.100 -0.422 0.000 1.080 12 Y CB -1.049 37.221 38.460 -0.318 0.000 1.003 12 Y HN 0.225 nan 8.280 nan 0.000 0.477 13 E N 1.156 121.385 120.200 0.047 0.000 2.888 13 E HA -0.037 4.313 4.350 0.000 0.000 0.271 13 E C 0.316 176.917 176.600 0.000 0.000 1.527 13 E CA 0.701 57.104 56.400 0.004 0.000 1.700 13 E CB -0.152 29.546 29.700 -0.003 0.000 1.410 13 E HN 0.714 nan 8.360 nan 0.000 0.445 14 E N -0.695 119.501 120.200 -0.006 0.000 1.790 14 E HA -0.099 4.252 4.350 0.000 0.000 0.239 14 E C 0.984 177.596 176.600 0.021 0.000 1.072 14 E CA 0.421 56.828 56.400 0.011 0.000 1.530 14 E CB -0.245 29.474 29.700 0.031 0.000 4.031 14 E HN 0.164 nan 8.360 nan 0.000 0.911 15 V N 2.351 122.292 119.914 0.046 0.000 2.273 15 V HA -0.082 4.038 4.120 0.000 0.000 0.242 15 V C 2.264 178.394 176.094 0.059 0.000 1.035 15 V CA 1.624 63.987 62.300 0.105 0.000 1.013 15 V CB -0.589 31.417 31.823 0.304 0.000 0.652 15 V HN 0.180 nan 8.190 nan 0.000 0.452 16 R N 0.598 121.075 120.500 -0.039 0.000 2.168 16 R HA -0.190 4.150 4.340 0.000 0.000 0.242 16 R C 0.292 176.598 176.300 0.010 0.000 1.123 16 R CA 2.615 58.687 56.100 -0.047 0.000 0.928 16 R CB -2.700 27.500 30.300 -0.166 0.000 0.873 16 R HN 0.471 nan 8.270 nan 0.000 0.434 17 P HA -0.219 nan 4.420 nan 0.000 0.208 17 P C 1.214 178.493 177.300 -0.036 0.000 1.180 17 P CA 1.606 64.695 63.100 -0.018 0.000 0.935 17 P CB -0.243 31.443 31.700 -0.024 0.000 0.785 18 E N -0.072 120.099 120.200 -0.049 0.000 2.197 18 E HA -0.207 4.143 4.350 0.000 0.000 0.205 18 E C 2.155 178.648 176.600 -0.178 0.000 1.029 18 E CA 1.493 57.836 56.400 -0.096 0.000 0.828 18 E CB -1.154 28.500 29.700 -0.077 0.000 0.737 18 E HN 0.235 nan 8.360 nan 0.000 0.464 19 L N -0.400 120.748 121.223 -0.125 0.000 2.023 19 L HA -0.074 4.266 4.340 0.000 0.000 0.205 19 L C 2.554 179.364 176.870 -0.100 0.000 1.073 19 L CA 1.133 55.861 54.840 -0.187 0.000 0.745 19 L CB -0.471 41.681 42.059 0.156 0.000 0.900 19 L HN 0.181 nan 8.230 nan 0.000 0.435 20 I N -0.195 120.416 120.570 0.068 0.000 2.181 20 I HA -0.400 3.770 4.170 0.000 0.000 0.247 20 I C 2.831 178.904 176.117 -0.074 0.000 1.081 20 I CA 1.629 62.983 61.300 0.091 0.000 1.340 20 I CB -0.518 37.533 38.000 0.085 0.000 1.036 20 I HN 0.347 nan 8.210 nan 0.000 0.417 21 R N 1.041 121.479 120.500 -0.105 0.000 2.072 21 R HA -0.133 4.207 4.340 0.000 0.000 0.221 21 R C 2.584 178.763 176.300 -0.202 0.000 1.166 21 R CA 0.816 56.841 56.100 -0.126 0.000 0.917 21 R CB -0.457 29.780 30.300 -0.104 0.000 0.815 21 R HN 0.073 nan 8.270 nan 0.000 0.444 22 R N 0.020 120.342 120.500 -0.297 0.000 2.261 22 R HA -0.249 4.091 4.340 0.000 0.000 0.252 22 R C 2.053 178.139 176.300 -0.356 0.000 1.116 22 R CA 2.576 58.425 56.100 -0.418 0.000 0.942 22 R CB -0.870 28.997 30.300 -0.722 0.000 0.932 22 R HN 0.376 nan 8.270 nan 0.000 0.441 23 F N -1.887 117.929 119.950 -0.223 0.000 2.135 23 F HA 0.222 4.749 4.527 0.000 0.000 0.280 23 F C 1.331 176.910 175.800 -0.368 0.000 1.109 23 F CA 0.415 58.218 58.000 -0.329 0.000 1.163 23 F CB -0.131 38.544 39.000 -0.540 0.000 1.062 23 F HN 0.353 nan 8.300 nan 0.000 0.496 24 G N 0.119 108.728 108.800 -0.319 0.000 2.551 24 G HA2 -0.051 3.909 3.960 0.000 0.000 0.604 24 G HA3 -0.051 3.909 3.960 0.000 0.000 0.604 24 G C -1.217 173.523 174.900 -0.268 0.000 1.116 24 G CA -1.014 43.947 45.100 -0.231 0.000 1.285 24 G HN 0.076 nan 8.290 nan 0.000 0.586 25 Y N 0.355 120.706 120.300 0.086 0.000 2.861 25 Y HA 0.759 5.309 4.550 0.000 0.000 0.370 25 Y C 1.663 177.590 175.900 0.046 0.000 1.249 25 Y CA -0.329 57.812 58.100 0.069 0.000 1.306 25 Y CB 0.406 38.911 38.460 0.076 0.000 1.503 25 Y HN 0.370 nan 8.280 nan 0.000 0.750 26 Q N -1.389 118.570 119.800 0.264 0.000 2.237 26 Q HA 0.130 4.470 4.340 0.000 0.000 0.164 26 Q C -0.801 175.264 176.000 0.108 0.000 0.658 26 Q CA 0.083 55.971 55.803 0.141 0.000 0.895 26 Q CB 0.191 28.998 28.738 0.115 0.000 1.175 26 Q HN 0.500 nan 8.270 nan 0.000 0.355 27 N N 2.065 120.829 118.700 0.106 0.000 2.422 27 N HA 0.153 4.893 4.740 0.000 0.000 0.266 27 N C 1.042 176.558 175.510 0.010 0.000 1.007 27 N CA 0.081 53.181 53.050 0.083 0.000 0.941 27 N CB 2.177 40.750 38.487 0.144 0.000 1.115 27 N HN -0.069 nan 8.380 nan 0.000 0.492 28 V N 1.579 121.432 119.914 -0.102 0.000 2.909 28 V HA -0.203 3.917 4.120 0.000 0.000 0.265 28 V C 1.113 176.997 176.094 -0.351 0.000 1.128 28 V CA 1.539 63.677 62.300 -0.270 0.000 1.149 28 V CB -0.677 30.892 31.823 -0.423 0.000 0.725 28 V HN 0.726 nan 8.190 nan 0.000 0.511 29 W N -0.492 120.789 121.300 -0.032 0.000 2.996 29 W HA 0.149 4.809 4.660 0.000 0.000 0.270 29 W C 2.240 178.698 176.519 -0.101 0.000 1.280 29 W CA 0.206 57.527 57.345 -0.040 0.000 1.549 29 W CB 0.189 29.642 29.460 -0.012 0.000 1.079 29 W HN 0.175 nan 8.180 nan 0.000 0.629 30 E N 0.822 121.048 120.200 0.043 0.000 2.511 30 E HA -0.053 4.297 4.350 0.000 0.000 0.196 30 E C 0.917 177.219 176.600 -0.498 0.000 1.066 30 E CA 0.022 56.358 56.400 -0.105 0.000 0.871 30 E CB 0.227 29.912 29.700 -0.025 0.000 0.863 30 E HN -0.073 nan 8.360 nan 0.000 0.520 31 V N 1.585 121.202 119.914 -0.495 0.000 3.611 31 V HA 0.053 4.173 4.120 0.000 0.000 0.296 31 V C -2.151 173.752 176.094 -0.319 0.000 1.091 31 V CA -1.121 60.779 62.300 -0.667 0.000 1.103 31 V CB 1.119 32.783 31.823 -0.265 0.000 1.157 31 V HN 0.171 nan 8.190 nan 0.000 0.471 32 P HA 0.376 nan 4.420 nan 0.000 0.213 32 P C -0.686 176.689 177.300 0.126 0.000 1.861 32 P CA -0.276 62.853 63.100 0.049 0.000 1.076 32 P CB 0.173 31.977 31.700 0.172 0.000 1.867 33 R N 1.218 121.792 120.500 0.123 0.000 2.995 33 R HA 0.459 4.799 4.340 0.000 0.000 0.287 33 R C 0.069 176.396 176.300 0.045 0.000 1.168 33 R CA -0.157 56.058 56.100 0.191 0.000 1.183 33 R CB 0.279 30.706 30.300 0.213 0.000 1.157 33 R HN 0.258 nan 8.270 nan 0.000 0.577 34 L N 1.036 122.271 121.223 0.020 0.000 2.526 34 L HA 0.205 4.545 4.340 0.000 0.000 0.263 34 L C -0.719 176.095 176.870 -0.094 0.000 0.943 34 L CA -0.089 54.677 54.840 -0.123 0.000 0.859 34 L CB 1.996 43.854 42.059 -0.335 0.000 1.313 34 L HN 0.950 nan 8.230 nan 0.000 0.406 35 E N 3.996 124.136 120.200 -0.100 0.000 2.703 35 E HA 0.167 4.517 4.350 0.000 0.000 0.214 35 E C -0.921 175.623 176.600 -0.095 0.000 0.944 35 E CA -0.162 56.194 56.400 -0.074 0.000 1.299 35 E CB 0.910 30.622 29.700 0.020 0.000 1.189 35 E HN 0.605 nan 8.360 nan 0.000 0.597 36 K N 0.798 121.135 120.400 -0.106 0.000 2.550 36 K HA 0.481 4.801 4.320 0.000 0.000 0.252 36 K C -1.935 174.616 176.600 -0.082 0.000 0.943 36 K CA -0.609 55.625 56.287 -0.089 0.000 0.806 36 K CB 2.390 34.858 32.500 -0.053 0.000 1.289 36 K HN -0.069 nan 8.250 nan 0.000 0.435 37 V N 3.994 123.848 119.914 -0.100 0.000 2.487 37 V HA 0.434 4.554 4.120 0.000 0.000 0.298 37 V C -0.822 175.195 176.094 -0.128 0.000 1.028 37 V CA -0.778 61.471 62.300 -0.086 0.000 0.860 37 V CB 1.879 33.647 31.823 -0.092 0.000 0.991 37 V HN 0.549 nan 8.190 nan 0.000 0.427 38 V N 6.161 126.020 119.914 -0.091 0.000 2.320 38 V HA 0.360 4.480 4.120 0.000 0.000 0.268 38 V C -0.153 175.886 176.094 -0.092 0.000 1.021 38 V CA -0.512 61.727 62.300 -0.102 0.000 0.813 38 V CB 1.095 32.877 31.823 -0.067 0.000 1.054 38 V HN 0.791 nan 8.190 nan 0.000 0.444 39 I N 3.549 124.029 120.570 -0.149 0.000 2.505 39 I HA 0.380 4.550 4.170 0.000 0.000 0.287 39 I C 0.022 176.098 176.117 -0.069 0.000 1.104 39 I CA 0.640 61.885 61.300 -0.091 0.000 1.387 39 I CB 0.295 38.206 38.000 -0.150 0.000 1.404 39 I HN 0.686 nan 8.210 nan 0.000 0.528 40 N N 6.056 124.736 118.700 -0.033 0.000 2.240 40 N HA 0.427 5.167 4.740 0.000 0.000 0.302 40 N C -1.349 174.153 175.510 -0.013 0.000 1.106 40 N CA -0.579 52.453 53.050 -0.030 0.000 0.778 40 N CB 1.970 40.437 38.487 -0.032 0.000 1.431 40 N HN 0.807 nan 8.380 nan 0.000 0.479 41 Q N 0.251 120.042 119.800 -0.014 0.000 2.378 41 Q HA 0.552 4.892 4.340 0.000 0.000 0.276 41 Q C 0.263 176.256 176.000 -0.012 0.000 1.083 41 Q CA -0.937 54.862 55.803 -0.006 0.000 0.856 41 Q CB 1.987 30.724 28.738 -0.001 0.000 1.383 41 Q HN 0.843 nan 8.270 nan 0.000 0.458 42 G N -0.486 108.307 108.800 -0.012 0.000 2.659 42 G HA2 0.180 4.140 3.960 0.000 0.000 0.197 42 G HA3 0.180 4.140 3.960 0.000 0.000 0.197 42 G C 0.463 175.353 174.900 -0.016 0.000 1.099 42 G CA -0.046 45.044 45.100 -0.017 0.000 0.759 42 G HN 0.408 nan 8.290 nan 0.000 0.715 43 L N -0.311 120.904 121.223 -0.013 0.000 4.838 43 L HA -0.211 4.129 4.340 0.000 0.000 0.053 43 L C 1.976 178.834 176.870 -0.019 0.000 3.590 43 L CA 2.658 57.492 54.840 -0.011 0.000 1.203 43 L CB -2.099 39.957 42.059 -0.006 0.000 3.194 43 L HN 1.094 nan 8.230 nan 0.000 0.976 44 G N -0.807 107.983 108.800 -0.017 0.000 3.847 44 G HA2 0.292 4.252 3.960 0.000 0.000 0.189 44 G HA3 0.292 4.252 3.960 0.000 0.000 0.189 44 G C -0.049 174.852 174.900 0.002 0.000 0.907 44 G CA 1.466 46.550 45.100 -0.026 0.000 0.893 44 G HN 1.097 nan 8.290 nan 0.000 0.379 45 E N -1.226 118.982 120.200 0.015 0.000 2.094 45 E HA 0.651 5.001 4.350 0.000 0.000 0.237 45 E C -0.639 175.975 176.600 0.023 0.000 1.460 45 E CA 0.232 56.651 56.400 0.032 0.000 0.965 45 E CB 0.513 30.248 29.700 0.059 0.000 1.641 45 E HN 1.287 nan 8.360 nan 0.000 0.532 46 A N 0.088 122.925 122.820 0.027 0.000 2.502 46 A HA 0.261 4.581 4.320 0.000 0.000 0.253 46 A C 0.251 177.848 177.584 0.021 0.000 0.938 46 A CA -0.154 51.895 52.037 0.019 0.000 1.086 46 A CB -0.155 18.854 19.000 0.014 0.000 1.176 46 A HN 0.295 nan 8.150 nan 0.000 0.499 47 K N 0.815 121.234 120.400 0.031 0.000 2.485 47 K HA 0.112 4.432 4.320 0.000 0.000 0.269 47 K C 0.242 176.853 176.600 0.019 0.000 1.112 47 K CA 0.199 56.504 56.287 0.029 0.000 0.842 47 K CB 0.100 32.628 32.500 0.046 0.000 1.049 47 K HN 0.520 nan 8.250 nan 0.000 0.496 48 E N 0.722 120.931 120.200 0.015 0.000 2.428 48 E HA -0.089 4.261 4.350 0.000 0.000 0.257 48 E C -0.422 176.183 176.600 0.009 0.000 1.197 48 E CA 0.379 56.784 56.400 0.009 0.000 0.974 48 E CB 0.263 29.965 29.700 0.004 0.000 0.976 48 E HN 0.550 nan 8.360 nan 0.000 0.463 49 D N -0.454 119.949 120.400 0.006 0.000 3.108 49 D HA -0.174 4.466 4.640 0.000 0.000 0.214 49 D C -0.604 175.698 176.300 0.004 0.000 1.098 49 D CA 0.849 54.852 54.000 0.005 0.000 0.901 49 D CB -1.151 39.653 40.800 0.006 0.000 1.091 49 D HN 0.706 nan 8.370 nan 0.000 0.435 50 A N -0.134 122.689 122.820 0.003 0.000 2.800 50 A HA -0.256 4.064 4.320 0.000 0.000 0.292 50 A C 0.321 177.907 177.584 0.003 0.000 1.474 50 A CA 1.039 53.077 52.037 0.003 0.000 0.744 50 A CB -0.924 18.077 19.000 0.001 0.000 1.044 50 A HN 0.296 nan 8.150 nan 0.000 0.489 51 R N 0.527 121.030 120.500 0.006 0.000 2.609 51 R HA 0.210 4.550 4.340 0.000 0.000 0.271 51 R C 1.362 177.665 176.300 0.005 0.000 1.403 51 R CA -0.226 55.878 56.100 0.007 0.000 1.138 51 R CB -0.232 30.075 30.300 0.011 0.000 1.142 51 R HN 0.615 nan 8.270 nan 0.000 0.559 52 I N 1.429 122.000 120.570 0.002 0.000 2.141 52 I HA -0.173 3.997 4.170 0.000 0.000 0.236 52 I C 1.278 177.396 176.117 0.001 0.000 1.071 52 I CA 0.403 61.703 61.300 0.001 0.000 1.345 52 I CB -0.439 37.561 38.000 -0.001 0.000 1.066 52 I HN 0.387 nan 8.210 nan 0.000 0.406 53 L N 1.982 123.205 121.223 0.000 0.000 3.762 53 L HA -0.227 4.113 4.340 0.000 0.000 0.460 53 L C 0.637 177.506 176.870 -0.002 0.000 1.255 53 L CA 0.842 55.682 54.840 -0.000 0.000 0.783 53 L CB -1.677 40.383 42.059 0.002 0.000 1.600 53 L HN 0.552 nan 8.230 nan 0.000 0.862 54 E N -1.080 119.118 120.200 -0.003 0.000 2.693 54 E HA 0.039 4.389 4.350 0.000 0.000 0.214 54 E C 1.410 178.007 176.600 -0.005 0.000 0.990 54 E CA -0.373 56.025 56.400 -0.005 0.000 1.047 54 E CB 1.020 30.717 29.700 -0.005 0.000 1.039 54 E HN 0.317 nan 8.360 nan 0.000 0.475 55 K N 1.401 121.799 120.400 -0.004 0.000 2.057 55 K HA 0.135 4.456 4.320 0.000 0.000 0.209 55 K C 1.768 178.366 176.600 -0.003 0.000 1.028 55 K CA 1.040 57.325 56.287 -0.004 0.000 0.950 55 K CB -0.266 32.232 32.500 -0.004 0.000 0.784 55 K HN 0.068 nan 8.250 nan 0.000 0.448 56 A N 1.464 124.283 122.820 -0.001 0.000 2.234 56 A HA -0.034 4.286 4.320 0.000 0.000 0.216 56 A C 2.086 179.669 177.584 -0.003 0.000 1.167 56 A CA 1.732 53.771 52.037 0.002 0.000 0.698 56 A CB -0.609 18.394 19.000 0.005 0.000 0.779 56 A HN 0.476 nan 8.150 nan 0.000 0.475 57 A N 0.648 123.464 122.820 -0.006 0.000 1.829 57 A HA -0.203 4.117 4.320 0.000 0.000 0.216 57 A C 2.100 179.674 177.584 -0.016 0.000 1.207 57 A CA 1.975 54.005 52.037 -0.012 0.000 0.622 57 A CB -0.744 18.250 19.000 -0.011 0.000 0.846 57 A HN 0.665 nan 8.150 nan 0.000 0.447 58 Q N -0.075 119.717 119.800 -0.014 0.000 2.297 58 Q HA -0.049 4.291 4.340 0.000 0.000 0.204 58 Q C 1.581 177.572 176.000 -0.015 0.000 0.962 58 Q CA 1.748 57.542 55.803 -0.016 0.000 0.879 58 Q CB -0.600 28.132 28.738 -0.011 0.000 0.947 58 Q HN 0.796 nan 8.270 nan 0.000 0.462 59 E N 0.472 120.667 120.200 -0.008 0.000 2.118 59 E HA -0.198 4.152 4.350 0.000 0.000 0.195 59 E C 1.739 178.331 176.600 -0.014 0.000 0.992 59 E CA 1.223 57.622 56.400 -0.002 0.000 0.804 59 E CB -0.134 29.571 29.700 0.009 0.000 0.741 59 E HN 0.486 nan 8.360 nan 0.000 0.458 60 L N 0.579 121.789 121.223 -0.022 0.000 2.056 60 L HA -0.090 4.250 4.340 0.000 0.000 0.207 60 L C 2.326 179.154 176.870 -0.070 0.000 1.078 60 L CA 1.952 56.766 54.840 -0.044 0.000 0.749 60 L CB -1.232 40.805 42.059 -0.037 0.000 0.901 60 L HN 0.214 nan 8.230 nan 0.000 0.433 61 A N 0.511 123.300 122.820 -0.052 0.000 1.892 61 A HA -0.254 4.066 4.320 0.000 0.000 0.218 61 A C 2.226 179.779 177.584 -0.053 0.000 1.188 61 A CA 2.072 54.077 52.037 -0.053 0.000 0.631 61 A CB -0.821 18.158 19.000 -0.035 0.000 0.822 61 A HN 0.473 nan 8.150 nan 0.000 0.447 62 L N -0.355 120.844 121.223 -0.040 0.000 1.989 62 L HA -0.210 4.130 4.340 0.000 0.000 0.211 62 L C 2.440 179.274 176.870 -0.060 0.000 1.071 62 L CA 1.971 56.791 54.840 -0.032 0.000 0.749 62 L CB -0.828 41.223 42.059 -0.014 0.000 0.890 62 L HN 0.677 nan 8.230 nan 0.000 0.431 63 I N -3.363 117.137 120.570 -0.117 0.000 2.800 63 I HA -0.186 3.984 4.170 0.000 0.000 0.266 63 I C 1.845 177.856 176.117 -0.177 0.000 1.249 63 I CA 1.994 63.129 61.300 -0.275 0.000 1.458 63 I CB -0.649 37.031 38.000 -0.533 0.000 1.093 63 I HN 0.312 nan 8.210 nan 0.000 0.466 64 T N -1.594 112.905 114.554 -0.091 0.000 3.463 64 T HA 0.651 5.001 4.350 0.000 0.000 0.203 64 T C 1.239 175.922 174.700 -0.029 0.000 0.955 64 T CA 0.692 62.758 62.100 -0.056 0.000 1.230 64 T CB 0.078 68.824 68.868 -0.203 0.000 1.392 64 T HN 0.421 nan 8.240 nan 0.000 0.361 65 G N 0.354 109.122 108.800 -0.053 0.000 3.758 65 G HA2 0.093 4.053 3.960 0.000 0.000 0.206 65 G HA3 0.093 4.053 3.960 0.000 0.000 0.206 65 G C 0.104 174.982 174.900 -0.036 0.000 0.946 65 G CA -0.108 44.975 45.100 -0.028 0.000 0.885 65 G HN 0.609 nan 8.290 nan 0.000 0.392 66 Q N 0.357 120.121 119.800 -0.060 0.000 2.162 66 Q HA 0.673 5.013 4.340 0.000 0.000 0.197 66 Q C -0.775 175.194 176.000 -0.052 0.000 1.013 66 Q CA -0.468 55.304 55.803 -0.053 0.000 1.040 66 Q CB 0.700 29.399 28.738 -0.065 0.000 1.114 66 Q HN 0.140 nan 8.270 nan 0.000 0.547 67 K N 1.299 121.673 120.400 -0.043 0.000 2.182 67 K HA 0.421 4.741 4.320 0.000 0.000 0.262 67 K C -2.445 174.129 176.600 -0.044 0.000 0.957 67 K CA -1.756 54.508 56.287 -0.038 0.000 0.842 67 K CB 0.513 32.997 32.500 -0.027 0.000 1.099 67 K HN 0.291 nan 8.250 nan 0.000 0.438 68 P HA 0.244 nan 4.420 nan 0.000 0.276 68 P C -1.074 176.205 177.300 -0.034 0.000 1.261 68 P CA -0.764 62.308 63.100 -0.046 0.000 0.800 68 P CB 0.959 32.632 31.700 -0.045 0.000 1.066 69 A N 1.285 124.086 122.820 -0.033 0.000 2.260 69 A HA 0.396 4.716 4.320 0.000 0.000 0.314 69 A C 0.024 177.595 177.584 -0.021 0.000 1.257 69 A CA -0.716 51.305 52.037 -0.025 0.000 0.871 69 A CB 0.110 19.095 19.000 -0.025 0.000 1.166 69 A HN 0.322 nan 8.150 nan 0.000 0.522 70 V N 3.644 123.548 119.914 -0.017 0.000 2.493 70 V HA 0.081 4.201 4.120 0.000 0.000 0.292 70 V C 0.935 177.021 176.094 -0.012 0.000 1.016 70 V CA 0.509 62.801 62.300 -0.013 0.000 1.097 70 V CB 0.202 32.019 31.823 -0.010 0.000 0.947 70 V HN 0.916 nan 8.190 nan 0.000 0.479 71 T N 7.159 121.705 114.554 -0.012 0.000 2.922 71 T HA 0.521 4.871 4.350 0.000 0.000 0.285 71 T C 0.166 174.862 174.700 -0.007 0.000 1.005 71 T CA -0.518 61.575 62.100 -0.011 0.000 1.061 71 T CB 0.809 69.669 68.868 -0.013 0.000 1.007 71 T HN 0.630 nan 8.240 nan 0.000 0.502 72 R N 0.506 121.002 120.500 -0.006 0.000 2.892 72 R HA 0.715 5.055 4.340 0.000 0.000 0.265 72 R C -0.469 175.831 176.300 -0.001 0.000 1.025 72 R CA -1.071 55.027 56.100 -0.003 0.000 0.982 72 R CB 1.478 31.776 30.300 -0.002 0.000 1.185 72 R HN 0.685 nan 8.270 nan 0.000 0.484 73 A N 1.326 124.147 122.820 0.002 0.000 2.477 73 A HA 0.096 4.416 4.320 0.000 0.000 0.246 73 A C 0.437 178.022 177.584 0.002 0.000 1.078 73 A CA 0.144 52.183 52.037 0.004 0.000 0.770 73 A CB 0.293 19.298 19.000 0.009 0.000 1.011 73 A HN 0.766 nan 8.150 nan 0.000 0.494 74 K N 1.039 121.440 120.400 0.002 0.000 2.308 74 K HA 0.105 4.425 4.320 0.000 0.000 0.197 74 K C 0.697 177.298 176.600 0.002 0.000 1.049 74 K CA 0.774 57.062 56.287 0.001 0.000 0.991 74 K CB 0.281 32.781 32.500 -0.001 0.000 0.836 74 K HN 0.660 nan 8.250 nan 0.000 0.500 75 K N 0.198 120.600 120.400 0.005 0.000 2.047 75 K HA 0.338 4.658 4.320 0.000 0.000 0.244 75 K C -0.994 175.612 176.600 0.009 0.000 1.048 75 K CA -0.754 55.537 56.287 0.006 0.000 0.871 75 K CB 2.050 34.554 32.500 0.007 0.000 1.445 75 K HN -0.055 nan 8.250 nan 0.000 0.514 76 S N 0.935 116.642 115.700 0.011 0.000 2.619 76 S HA 0.554 5.024 4.470 0.000 0.000 0.280 76 S C -0.850 173.760 174.600 0.017 0.000 1.150 76 S CA -0.941 57.268 58.200 0.014 0.000 0.978 76 S CB 0.850 64.056 63.200 0.009 0.000 1.041 76 S HN 0.365 nan 8.310 nan 0.000 0.485 77 I N 2.634 123.220 120.570 0.026 0.000 2.439 77 I HA 0.410 4.580 4.170 0.000 0.000 0.285 77 I C 1.239 177.375 176.117 0.031 0.000 1.021 77 I CA -0.594 60.725 61.300 0.032 0.000 1.091 77 I CB 1.126 39.155 38.000 0.048 0.000 1.242 77 I HN 0.835 nan 8.210 nan 0.000 0.439 78 S N 4.649 120.359 115.700 0.016 0.000 2.406 78 S HA -0.130 4.340 4.470 0.000 0.000 0.228 78 S C 1.459 176.056 174.600 -0.006 0.000 1.020 78 S CA 1.489 59.688 58.200 -0.002 0.000 0.965 78 S CB -0.030 63.165 63.200 -0.009 0.000 0.798 78 S HN 0.707 nan 8.310 nan 0.000 0.488 79 N N 0.585 119.299 118.700 0.024 0.000 2.023 79 N HA -0.090 4.650 4.740 0.000 0.000 0.200 79 N C -0.011 175.527 175.510 0.046 0.000 1.048 79 N CA 1.481 54.557 53.050 0.043 0.000 0.872 79 N CB -0.290 38.246 38.487 0.081 0.000 1.070 79 N HN 0.445 nan 8.380 nan 0.000 0.441 80 F N 1.669 121.617 119.950 -0.003 0.000 2.366 80 F HA 0.288 4.815 4.527 0.000 0.000 0.366 80 F C 0.412 176.210 175.800 -0.003 0.000 1.096 80 F CA -0.798 57.200 58.000 -0.003 0.000 1.060 80 F CB 0.357 39.356 39.000 -0.003 0.000 1.282 80 F HN -0.021 nan 8.300 nan 0.000 0.450 81 K N 2.780 123.134 120.400 -0.077 0.000 2.522 81 K HA -0.274 4.046 4.320 0.000 0.000 0.116 81 K C -0.212 176.419 176.600 0.052 0.000 1.325 81 K CA 1.252 57.527 56.287 -0.020 0.000 0.759 81 K CB -0.713 31.774 32.500 -0.021 0.000 0.481 81 K HN 0.632 nan 8.250 nan 0.000 1.046 82 L N 1.214 122.467 121.223 0.049 0.000 4.675 82 L HA -0.321 4.019 4.340 0.000 0.000 0.582 82 L C 0.379 177.272 176.870 0.037 0.000 0.971 82 L CA 0.853 55.719 54.840 0.044 0.000 0.471 82 L CB -0.691 41.403 42.059 0.058 0.000 0.347 82 L HN 0.513 nan 8.230 nan 0.000 1.167 83 R N 2.585 123.098 120.500 0.022 0.000 2.885 83 R HA 0.669 5.009 4.340 0.000 0.000 0.260 83 R C 0.397 176.704 176.300 0.011 0.000 1.107 83 R CA -0.804 55.305 56.100 0.017 0.000 0.978 83 R CB 0.822 31.128 30.300 0.010 0.000 1.227 83 R HN 0.390 nan 8.270 nan 0.000 0.473 84 K N -0.951 119.454 120.400 0.009 0.000 11.179 84 K HA -0.323 3.997 4.320 0.000 0.000 0.530 84 K C 0.864 177.467 176.600 0.005 0.000 0.396 84 K CA 1.867 58.158 56.287 0.005 0.000 1.922 84 K CB -1.444 31.058 32.500 0.003 0.000 0.793 84 K HN 0.790 nan 8.250 nan 0.000 1.249 85 G N -1.356 107.447 108.800 0.005 0.000 3.291 85 G HA2 0.502 4.462 3.960 0.000 0.000 0.173 85 G HA3 0.502 4.462 3.960 0.000 0.000 0.173 85 G C 0.584 175.487 174.900 0.005 0.000 1.099 85 G CA 0.184 45.286 45.100 0.004 0.000 0.794 85 G HN 0.402 nan 8.290 nan 0.000 0.651 86 M N -0.489 119.113 119.600 0.003 0.000 7.204 86 M HA -0.253 4.227 4.480 0.000 0.000 0.323 86 M C -0.997 175.305 176.300 0.005 0.000 0.477 86 M CA 2.012 57.314 55.300 0.003 0.000 1.281 86 M CB -3.191 29.411 32.600 0.003 0.000 0.611 86 M HN 0.434 nan 8.290 nan 0.000 0.831 87 P HA -0.112 nan 4.420 nan 0.000 0.299 87 P C -0.723 176.581 177.300 0.006 0.000 1.970 87 P CA 1.466 64.572 63.100 0.010 0.000 1.766 87 P CB -0.004 31.705 31.700 0.014 0.000 0.236 88 I N -2.221 118.352 120.570 0.006 0.000 3.004 88 I HA 0.572 4.742 4.170 0.000 0.000 0.305 88 I C 0.081 176.196 176.117 -0.003 0.000 1.312 88 I CA 0.011 61.312 61.300 0.000 0.000 0.992 88 I CB 2.481 40.481 38.000 0.000 0.000 1.282 88 I HN 0.591 nan 8.210 nan 0.000 0.449 89 G N 4.100 112.896 108.800 -0.007 0.000 4.918 89 G HA2 0.226 4.186 3.960 0.000 0.000 0.220 89 G HA3 0.226 4.186 3.960 0.000 0.000 0.220 89 G C -0.866 174.025 174.900 -0.015 0.000 2.090 89 G CA -0.447 44.647 45.100 -0.011 0.000 0.632 89 G HN 0.261 nan 8.290 nan 0.000 0.234 90 L N 1.223 122.437 121.223 -0.015 0.000 2.685 90 L HA 0.172 4.512 4.340 0.000 0.000 0.305 90 L C 0.767 177.621 176.870 -0.026 0.000 1.258 90 L CA 0.948 55.776 54.840 -0.020 0.000 0.876 90 L CB 0.134 42.182 42.059 -0.019 0.000 1.124 90 L HN 0.570 nan 8.230 nan 0.000 0.507 91 R N 2.855 123.335 120.500 -0.034 0.000 2.680 91 R HA 0.783 5.123 4.340 0.000 0.000 0.269 91 R C -2.211 174.055 176.300 -0.057 0.000 1.026 91 R CA -0.580 55.493 56.100 -0.044 0.000 0.889 91 R CB 1.597 31.874 30.300 -0.039 0.000 1.241 91 R HN 0.391 nan 8.270 nan 0.000 0.463 92 V N 1.401 121.269 119.914 -0.078 0.000 3.048 92 V HA 0.598 4.718 4.120 0.000 0.000 0.303 92 V C -1.415 174.609 176.094 -0.116 0.000 1.214 92 V CA -0.297 61.946 62.300 -0.096 0.000 0.984 92 V CB 2.807 34.559 31.823 -0.119 0.000 1.054 92 V HN 0.890 nan 8.190 nan 0.000 0.430 93 T N 7.093 121.584 114.554 -0.106 0.000 2.864 93 T HA 0.536 4.886 4.350 0.000 0.000 0.310 93 T C -0.524 174.105 174.700 -0.118 0.000 1.040 93 T CA -0.283 61.753 62.100 -0.107 0.000 0.977 93 T CB 0.443 69.268 68.868 -0.072 0.000 0.976 93 T HN 0.540 nan 8.240 nan 0.000 0.459 94 L N 3.570 124.694 121.223 -0.165 0.000 2.292 94 L HA 0.645 4.985 4.340 0.000 0.000 0.284 94 L C 0.574 177.375 176.870 -0.114 0.000 1.065 94 L CA -0.848 53.899 54.840 -0.154 0.000 0.806 94 L CB 0.687 42.597 42.059 -0.247 0.000 1.175 94 L HN 0.366 nan 8.230 nan 0.000 0.431 95 R N 1.845 122.304 120.500 -0.068 0.000 2.919 95 R HA 0.588 4.929 4.340 0.000 0.000 0.260 95 R C -0.230 176.064 176.300 -0.009 0.000 1.067 95 R CA -1.016 55.057 56.100 -0.046 0.000 1.003 95 R CB 2.145 32.437 30.300 -0.014 0.000 1.192 95 R HN 0.720 nan 8.270 nan 0.000 0.488 96 R N 0.194 120.707 120.500 0.022 0.000 3.258 96 R HA -0.354 3.986 4.340 0.000 0.000 0.665 96 R C 0.006 176.430 176.300 0.207 0.000 0.241 96 R CA 1.264 57.455 56.100 0.151 0.000 2.039 96 R CB -1.367 29.044 30.300 0.185 0.000 0.762 96 R HN 0.679 nan 8.270 nan 0.000 0.657 97 D N 0.542 121.143 120.400 0.334 0.000 2.893 97 D HA -0.279 4.361 4.640 0.000 0.000 0.426 97 D C 1.999 178.448 176.300 0.247 0.000 1.026 97 D CA 2.900 57.093 54.000 0.323 0.000 1.274 97 D CB -0.347 40.571 40.800 0.195 0.000 1.089 97 D HN 0.486 nan 8.370 nan 0.000 0.470 98 R N -0.094 120.492 120.500 0.142 0.000 2.208 98 R HA -0.239 4.101 4.340 0.000 0.000 0.262 98 R C 2.348 178.711 176.300 0.105 0.000 1.166 98 R CA 1.767 57.926 56.100 0.097 0.000 0.987 98 R CB -1.284 29.035 30.300 0.031 0.000 0.887 98 R HN 0.546 nan 8.270 nan 0.000 0.459 99 M N -0.600 119.033 119.600 0.054 0.000 2.074 99 M HA -0.177 4.303 4.480 0.000 0.000 0.259 99 M C 1.854 178.223 176.300 0.115 0.000 1.079 99 M CA 1.824 57.118 55.300 -0.010 0.000 1.119 99 M CB -0.442 32.049 32.600 -0.182 0.000 1.297 99 M HN 0.081 nan 8.290 nan 0.000 0.416 100 W N 1.078 122.472 121.300 0.156 0.000 2.284 100 W HA -0.348 4.312 4.660 0.000 0.000 0.337 100 W C 2.448 179.065 176.519 0.163 0.000 1.322 100 W CA 2.168 59.609 57.345 0.160 0.000 1.245 100 W CB -0.962 28.589 29.460 0.151 0.000 1.141 100 W HN 0.453 nan 8.180 nan 0.000 0.465 101 I N -0.302 120.517 120.570 0.414 0.000 2.065 101 I HA -0.448 3.722 4.170 0.000 0.000 0.236 101 I C 2.488 178.748 176.117 0.240 0.000 1.028 101 I CA 2.464 63.927 61.300 0.271 0.000 1.299 101 I CB -0.990 37.135 38.000 0.208 0.000 1.015 101 I HN 0.140 nan 8.210 nan 0.000 0.396 102 F N 1.429 121.430 119.950 0.084 0.000 2.063 102 F HA -0.347 4.180 4.527 0.000 0.000 0.297 102 F C 2.096 177.938 175.800 0.071 0.000 1.099 102 F CA 2.550 60.576 58.000 0.043 0.000 1.220 102 F CB -0.739 38.259 39.000 -0.003 0.000 0.972 102 F HN 0.139 nan 8.300 nan 0.000 0.487 103 L N 0.145 121.471 121.223 0.173 0.000 1.971 103 L HA -0.294 4.046 4.340 0.000 0.000 0.215 103 L C 2.600 179.429 176.870 -0.069 0.000 1.072 103 L CA 2.162 57.003 54.840 0.002 0.000 0.758 103 L CB -0.957 41.216 42.059 0.190 0.000 0.889 103 L HN 0.291 nan 8.230 nan 0.000 0.433 104 E N 0.137 120.384 120.200 0.077 0.000 2.147 104 E HA -0.291 4.059 4.350 0.000 0.000 0.199 104 E C 2.165 178.750 176.600 -0.026 0.000 1.005 104 E CA 1.654 58.088 56.400 0.057 0.000 0.810 104 E CB 0.081 29.857 29.700 0.127 0.000 0.736 104 E HN 0.278 nan 8.360 nan 0.000 0.460 105 K N -0.339 120.032 120.400 -0.048 0.000 2.155 105 K HA -0.122 4.198 4.320 0.000 0.000 0.203 105 K C 2.099 178.625 176.600 -0.123 0.000 1.052 105 K CA 0.781 57.032 56.287 -0.061 0.000 0.948 105 K CB -0.091 32.393 32.500 -0.026 0.000 0.728 105 K HN 0.127 nan 8.250 nan 0.000 0.448 106 L N 1.347 122.420 121.223 -0.251 0.000 1.973 106 L HA -0.124 4.216 4.340 0.000 0.000 0.208 106 L C 1.470 178.180 176.870 -0.268 0.000 1.073 106 L CA 1.665 56.334 54.840 -0.284 0.000 0.746 106 L CB -0.467 41.327 42.059 -0.442 0.000 0.891 106 L HN 0.082 nan 8.230 nan 0.000 0.433 107 L N 0.403 121.464 121.223 -0.271 0.000 2.834 107 L HA -0.063 4.277 4.340 0.000 0.000 0.252 107 L C 0.316 177.070 176.870 -0.193 0.000 1.152 107 L CA 0.517 55.195 54.840 -0.270 0.000 0.898 107 L CB -1.130 40.760 42.059 -0.282 0.000 1.078 107 L HN 0.487 nan 8.230 nan 0.000 0.439 108 N N -2.868 115.727 118.700 -0.175 0.000 1.938 108 N HA 0.103 4.843 4.740 0.000 0.000 0.225 108 N C 0.438 175.866 175.510 -0.138 0.000 1.400 108 N CA 0.061 53.031 53.050 -0.133 0.000 0.772 108 N CB 1.284 39.724 38.487 -0.077 0.000 1.124 108 N HN -0.034 nan 8.380 nan 0.000 0.513 109 V N -1.281 118.529 119.914 -0.173 0.000 3.602 109 V HA 0.345 4.465 4.120 0.000 0.000 0.186 109 V C 1.646 177.596 176.094 -0.239 0.000 1.444 109 V CA 0.732 62.935 62.300 -0.162 0.000 1.221 109 V CB -0.505 31.263 31.823 -0.092 0.000 1.180 109 V HN 0.145 nan 8.190 nan 0.000 0.554 110 A N 0.939 123.576 122.820 -0.304 0.000 1.836 110 A HA -0.112 4.208 4.320 0.000 0.000 0.212 110 A C 2.021 179.348 177.584 -0.429 0.000 1.243 110 A CA 2.226 53.976 52.037 -0.479 0.000 0.620 110 A CB -0.985 17.602 19.000 -0.688 0.000 0.889 110 A HN 0.391 nan 8.150 nan 0.000 0.463 111 L N -0.052 120.907 121.223 -0.440 0.000 2.058 111 L HA -0.276 4.064 4.340 0.000 0.000 0.226 111 L C -0.288 176.076 176.870 -0.844 0.000 1.089 111 L CA 2.387 56.883 54.840 -0.574 0.000 0.799 111 L CB -1.958 39.721 42.059 -0.632 0.000 0.900 111 L HN 0.276 nan 8.230 nan 0.000 0.442 112 P HA -0.212 nan 4.420 nan 0.000 0.218 112 P C 0.053 177.133 177.300 -0.368 0.000 1.132 112 P CA 1.762 64.548 63.100 -0.523 0.000 0.968 112 P CB 0.071 31.583 31.700 -0.314 0.000 0.783 113 R N -1.252 119.120 120.500 -0.212 0.000 2.502 113 R HA 0.314 4.654 4.340 0.000 0.000 0.300 113 R C -0.767 175.433 176.300 -0.167 0.000 0.984 113 R CA -0.917 55.059 56.100 -0.207 0.000 0.882 113 R CB 1.366 31.581 30.300 -0.142 0.000 1.180 113 R HN -0.016 nan 8.270 nan 0.000 0.444 114 I N 5.121 125.593 120.570 -0.164 0.000 2.421 114 I HA 0.020 4.190 4.170 0.000 0.000 0.291 114 I C 1.472 177.612 176.117 0.039 0.000 1.089 114 I CA 0.462 61.744 61.300 -0.030 0.000 1.354 114 I CB -0.034 38.050 38.000 0.141 0.000 1.413 114 I HN 0.692 nan 8.210 nan 0.000 0.513 115 R N 3.827 124.330 120.500 0.005 0.000 3.522 115 R HA -0.311 4.029 4.340 0.000 0.000 0.490 115 R C 0.914 177.231 176.300 0.029 0.000 0.471 115 R CA 2.725 58.833 56.100 0.013 0.000 0.322 115 R CB -0.608 29.704 30.300 0.019 0.000 0.589 115 R HN 0.637 nan 8.270 nan 0.000 0.245 116 D N -1.907 118.529 120.400 0.060 0.000 3.012 116 D HA 0.204 4.844 4.640 0.000 0.000 0.284 116 D C 0.088 176.492 176.300 0.172 0.000 1.259 116 D CA 0.584 54.627 54.000 0.071 0.000 1.036 116 D CB 0.212 41.034 40.800 0.036 0.000 1.167 116 D HN 0.136 nan 8.370 nan 0.000 0.429 117 F N 0.264 120.190 119.950 -0.040 0.000 2.149 117 F HA -0.270 4.257 4.527 0.000 0.000 0.497 117 F C 0.634 176.415 175.800 -0.031 0.000 1.282 117 F CA 0.131 58.105 58.000 -0.044 0.000 1.585 117 F CB 0.218 39.181 39.000 -0.062 0.000 2.847 117 F HN -0.061 nan 8.300 nan 0.000 0.683 118 R N 2.240 122.487 120.500 -0.422 0.000 2.573 118 R HA 0.514 4.854 4.340 0.000 0.000 0.224 118 R C 0.809 176.950 176.300 -0.265 0.000 0.904 118 R CA 0.113 56.100 56.100 -0.189 0.000 0.995 118 R CB 1.467 31.678 30.300 -0.149 0.000 1.430 118 R HN 1.048 nan 8.270 nan 0.000 0.631 119 G N 0.360 108.678 108.800 -0.803 0.000 2.455 119 G HA2 0.220 4.180 3.960 0.000 0.000 0.223 119 G HA3 0.220 4.180 3.960 0.000 0.000 0.223 119 G C -1.862 172.645 174.900 -0.656 0.000 1.226 119 G CA -0.794 44.014 45.100 -0.487 0.000 0.948 119 G HN -0.055 nan 8.290 nan 0.000 0.478 120 L N 0.134 121.157 121.223 -0.334 0.000 2.257 120 L HA 0.555 4.895 4.340 0.000 0.000 0.257 120 L C -0.514 176.357 176.870 0.002 0.000 1.033 120 L CA -1.104 53.583 54.840 -0.254 0.000 0.835 120 L CB 2.233 44.017 42.059 -0.458 0.000 1.398 120 L HN 0.545 nan 8.230 nan 0.000 0.429 121 N N 2.369 121.155 118.700 0.143 0.000 2.406 121 N HA 0.173 4.913 4.740 0.000 0.000 0.251 121 N C -2.010 173.820 175.510 0.534 0.000 1.069 121 N CA -1.504 51.700 53.050 0.257 0.000 0.947 121 N CB 1.553 40.132 38.487 0.153 0.000 1.111 121 N HN 0.292 nan 8.380 nan 0.000 0.497 122 P HA 0.032 nan 4.420 nan 0.000 0.242 122 P C -0.181 177.403 177.300 0.475 0.000 1.197 122 P CA 0.630 64.079 63.100 0.581 0.000 0.765 122 P CB 0.461 32.318 31.700 0.261 0.000 0.936 123 N N -0.982 117.941 118.700 0.372 0.000 2.356 123 N HA 0.020 4.760 4.740 0.000 0.000 0.178 123 N C 1.704 177.389 175.510 0.291 0.000 1.075 123 N CA 0.348 53.563 53.050 0.276 0.000 0.889 123 N CB -0.511 38.072 38.487 0.160 0.000 0.999 123 N HN -0.070 nan 8.380 nan 0.000 0.464 124 S N 0.345 116.228 115.700 0.305 0.000 2.419 124 S HA -0.077 4.393 4.470 0.000 0.000 0.235 124 S C 1.045 175.724 174.600 0.131 0.000 1.019 124 S CA 1.098 59.367 58.200 0.116 0.000 0.982 124 S CB -0.264 62.880 63.200 -0.092 0.000 0.789 124 S HN 0.299 nan 8.310 nan 0.000 0.490 125 F N 0.887 121.037 119.950 0.334 0.000 2.118 125 F HA 0.125 4.652 4.527 0.000 0.000 0.293 125 F C 1.755 177.622 175.800 0.112 0.000 1.102 125 F CA 0.594 58.736 58.000 0.237 0.000 1.247 125 F CB -0.881 38.221 39.000 0.169 0.000 1.017 125 F HN 0.130 nan 8.300 nan 0.000 0.475 126 D N -1.483 119.154 120.400 0.395 0.000 2.880 126 D HA -0.181 4.459 4.640 0.000 0.000 0.198 126 D C 1.194 177.566 176.300 0.120 0.000 1.059 126 D CA 1.756 55.873 54.000 0.196 0.000 1.019 126 D CB -1.199 39.683 40.800 0.136 0.000 1.112 126 D HN 0.633 nan 8.370 nan 0.000 0.424 127 G N -1.661 107.219 108.800 0.134 0.000 4.220 127 G HA2 -0.148 3.812 3.960 0.000 0.000 0.197 127 G HA3 -0.148 3.812 3.960 0.000 0.000 0.197 127 G C -0.423 174.515 174.900 0.063 0.000 1.518 127 G CA -0.141 44.991 45.100 0.054 0.000 0.955 127 G HN 0.283 nan 8.290 nan 0.000 0.353 128 R N 2.318 122.867 120.500 0.081 0.000 2.488 128 R HA 0.325 4.666 4.340 0.000 0.000 0.317 128 R C 1.164 177.523 176.300 0.098 0.000 0.941 128 R CA 0.492 56.633 56.100 0.069 0.000 1.076 128 R CB -0.250 30.087 30.300 0.062 0.000 0.917 128 R HN 0.613 nan 8.270 nan 0.000 0.407 129 G N 3.741 112.578 108.800 0.063 0.000 2.341 129 G HA2 -0.160 3.800 3.960 0.000 0.000 0.231 129 G HA3 -0.160 3.800 3.960 0.000 0.000 0.231 129 G C 0.034 175.003 174.900 0.115 0.000 1.206 129 G CA -0.001 45.142 45.100 0.072 0.000 0.865 129 G HN 0.843 nan 8.290 nan 0.000 0.515 130 N N -1.018 117.780 118.700 0.165 0.000 5.725 130 N HA -0.180 4.560 4.740 0.000 0.000 0.391 130 N C -1.102 174.580 175.510 0.288 0.000 1.466 130 N CA 0.192 53.349 53.050 0.177 0.000 2.340 130 N CB -0.519 38.023 38.487 0.092 0.000 0.615 130 N HN 0.633 nan 8.380 nan 0.000 0.597 131 Y N 0.990 121.286 120.300 -0.007 0.000 2.876 131 Y HA 0.657 5.207 4.550 0.000 0.000 0.318 131 Y C -0.229 175.582 175.900 -0.150 0.000 1.275 131 Y CA -0.499 57.473 58.100 -0.213 0.000 1.144 131 Y CB 1.243 39.513 38.460 -0.316 0.000 1.376 131 Y HN 0.676 nan 8.280 nan 0.000 0.589 132 N N -0.022 118.000 118.700 -1.130 0.000 3.521 132 N HA 0.519 5.259 4.740 0.000 0.000 0.228 132 N C -2.424 172.545 175.510 -0.901 0.000 1.328 132 N CA -0.133 52.480 53.050 -0.727 0.000 0.907 132 N CB 2.182 40.420 38.487 -0.415 0.000 1.487 132 N HN 0.656 nan 8.380 nan 0.000 0.503 133 L N -2.041 118.939 121.223 -0.404 0.000 3.025 133 L HA 0.753 5.093 4.340 0.000 0.000 0.240 133 L C -0.942 175.868 176.870 -0.099 0.000 0.985 133 L CA -0.778 53.909 54.840 -0.255 0.000 1.029 133 L CB 0.946 42.885 42.059 -0.201 0.000 1.519 133 L HN 0.510 nan 8.230 nan 0.000 0.422 134 G N 1.563 110.326 108.800 -0.061 0.000 2.643 134 G HA2 0.727 4.687 3.960 0.000 0.000 0.305 134 G HA3 0.727 4.687 3.960 0.000 0.000 0.305 134 G C -1.596 173.306 174.900 0.004 0.000 1.387 134 G CA -0.815 44.274 45.100 -0.018 0.000 0.982 134 G HN 0.584 nan 8.290 nan 0.000 0.501 135 L N 1.947 123.190 121.223 0.032 0.000 2.322 135 L HA 0.543 4.883 4.340 0.000 0.000 0.279 135 L C 1.662 178.548 176.870 0.027 0.000 1.036 135 L CA -0.805 54.052 54.840 0.029 0.000 0.807 135 L CB 1.580 43.663 42.059 0.041 0.000 1.226 135 L HN 0.468 nan 8.230 nan 0.000 0.433 136 R N 0.863 121.371 120.500 0.013 0.000 2.057 136 R HA 0.116 4.456 4.340 0.000 0.000 0.224 136 R C -0.094 176.220 176.300 0.023 0.000 1.136 136 R CA 0.652 56.759 56.100 0.013 0.000 0.968 136 R CB 0.150 30.453 30.300 0.005 0.000 0.863 136 R HN 0.668 nan 8.270 nan 0.000 0.433 137 E N 1.644 121.853 120.200 0.016 0.000 2.331 137 E HA -0.010 4.340 4.350 0.000 0.000 0.272 137 E C 0.972 177.606 176.600 0.056 0.000 1.036 137 E CA -0.131 56.285 56.400 0.026 0.000 0.864 137 E CB 1.006 30.713 29.700 0.010 0.000 1.035 137 E HN 0.245 nan 8.360 nan 0.000 0.408 138 Q N 2.176 122.031 119.800 0.091 0.000 2.402 138 Q HA -0.050 4.290 4.340 0.000 0.000 0.206 138 Q C 1.206 177.331 176.000 0.208 0.000 0.919 138 Q CA 0.472 56.376 55.803 0.168 0.000 0.923 138 Q CB -0.118 28.691 28.738 0.118 0.000 1.048 138 Q HN 0.477 nan 8.270 nan 0.000 0.515 139 L N -0.245 121.052 121.223 0.122 0.000 2.629 139 L HA 0.303 4.643 4.340 0.000 0.000 0.230 139 L C 1.194 178.096 176.870 0.054 0.000 1.151 139 L CA 0.135 55.048 54.840 0.121 0.000 0.924 139 L CB -0.565 41.571 42.059 0.128 0.000 1.137 139 L HN 0.218 nan 8.230 nan 0.000 0.457 140 I N -2.975 117.556 120.570 -0.066 0.000 3.585 140 I HA 0.432 4.602 4.170 0.000 0.000 0.325 140 I C -0.869 174.909 176.117 -0.564 0.000 1.370 140 I CA 0.025 61.159 61.300 -0.278 0.000 1.298 140 I CB -0.780 37.005 38.000 -0.358 0.000 1.387 140 I HN -0.055 nan 8.210 nan 0.000 0.466 141 F N 2.180 122.121 119.950 -0.014 0.000 2.574 141 F HA 0.432 4.959 4.527 0.000 0.000 0.313 141 F C -1.597 174.195 175.800 -0.013 0.000 1.130 141 F CA -2.022 55.964 58.000 -0.024 0.000 0.936 141 F CB 1.885 40.884 39.000 -0.001 0.000 1.219 141 F HN -0.153 nan 8.300 nan 0.000 0.445 142 P HA -0.225 nan 4.420 nan 0.000 0.217 142 P C 0.721 178.076 177.300 0.093 0.000 1.151 142 P CA 1.974 65.132 63.100 0.097 0.000 0.849 142 P CB 0.309 32.052 31.700 0.072 0.000 0.787 143 E N -0.684 119.582 120.200 0.109 0.000 2.072 143 E HA -0.075 4.275 4.350 0.000 0.000 0.190 143 E C 1.327 177.971 176.600 0.073 0.000 0.982 143 E CA 0.302 56.744 56.400 0.071 0.000 0.803 143 E CB -0.655 29.073 29.700 0.046 0.000 0.755 143 E HN 0.265 nan 8.360 nan 0.000 0.453 144 I N 1.680 122.312 120.570 0.104 0.000 2.764 144 I HA 0.052 4.223 4.170 0.000 0.000 0.294 144 I C 0.462 176.636 176.117 0.096 0.000 1.045 144 I CA -0.085 61.272 61.300 0.095 0.000 1.340 144 I CB 1.562 39.633 38.000 0.120 0.000 1.436 144 I HN -0.017 nan 8.210 nan 0.000 0.567 145 T N 3.366 117.971 114.554 0.086 0.000 2.905 145 T HA 0.260 4.610 4.350 0.000 0.000 0.283 145 T C 0.460 175.244 174.700 0.139 0.000 1.031 145 T CA -0.029 62.133 62.100 0.103 0.000 1.002 145 T CB 0.600 69.517 68.868 0.082 0.000 1.200 145 T HN 0.480 nan 8.240 nan 0.000 0.560 146 Y N 0.690 121.000 120.300 0.016 0.000 2.347 146 Y HA 0.120 4.670 4.550 0.000 0.000 0.294 146 Y C 1.941 177.848 175.900 0.012 0.000 1.117 146 Y CA 1.934 60.041 58.100 0.012 0.000 1.184 146 Y CB -0.130 38.334 38.460 0.006 0.000 1.047 146 Y HN 0.829 nan 8.280 nan 0.000 0.546 147 D N -1.212 119.240 120.400 0.087 0.000 2.363 147 D HA -0.067 4.573 4.640 0.000 0.000 0.226 147 D C 1.506 177.790 176.300 -0.026 0.000 1.020 147 D CA 0.558 54.559 54.000 0.002 0.000 0.892 147 D CB -0.128 40.703 40.800 0.052 0.000 0.900 147 D HN 0.275 nan 8.370 nan 0.000 0.531 148 M N 0.648 120.237 119.600 -0.019 0.000 2.544 148 M HA 0.158 4.638 4.480 0.000 0.000 0.251 148 M C 0.259 176.536 176.300 -0.038 0.000 1.189 148 M CA 0.135 55.427 55.300 -0.013 0.000 1.218 148 M CB 0.216 32.826 32.600 0.017 0.000 1.259 148 M HN 0.007 nan 8.290 nan 0.000 0.495 149 V N 1.579 121.466 119.914 -0.044 0.000 2.584 149 V HA 0.064 4.184 4.120 0.000 0.000 0.303 149 V C 0.317 176.355 176.094 -0.095 0.000 1.035 149 V CA 0.373 62.642 62.300 -0.052 0.000 1.172 149 V CB -0.293 31.507 31.823 -0.038 0.000 0.896 149 V HN 0.701 nan 8.190 nan 0.000 0.486 150 D N 3.174 123.537 120.400 -0.063 0.000 2.369 150 D HA 0.436 5.076 4.640 0.000 0.000 0.211 150 D C 0.365 176.631 176.300 -0.057 0.000 1.077 150 D CA 0.692 54.652 54.000 -0.067 0.000 0.842 150 D CB 0.854 41.628 40.800 -0.043 0.000 0.947 150 D HN 1.285 nan 8.370 nan 0.000 0.509 151 A N 0.448 123.240 122.820 -0.047 0.000 2.572 151 A HA 0.394 4.714 4.320 0.000 0.000 0.303 151 A C -0.907 176.668 177.584 -0.015 0.000 1.059 151 A CA -0.808 51.210 52.037 -0.030 0.000 0.788 151 A CB 0.210 19.199 19.000 -0.019 0.000 1.282 151 A HN 0.114 nan 8.150 nan 0.000 0.397 152 L N 1.907 123.125 121.223 -0.008 0.000 2.483 152 L HA 0.577 4.917 4.340 0.000 0.000 0.275 152 L C 1.029 177.905 176.870 0.010 0.000 1.220 152 L CA 0.259 55.104 54.840 0.008 0.000 0.833 152 L CB 0.523 42.590 42.059 0.013 0.000 1.102 152 L HN 0.868 nan 8.230 nan 0.000 0.490 153 R N 1.497 122.009 120.500 0.020 0.000 2.906 153 R HA 0.120 4.460 4.340 0.000 0.000 0.282 153 R C -0.522 175.799 176.300 0.035 0.000 0.943 153 R CA 0.142 56.253 56.100 0.018 0.000 0.889 153 R CB -0.429 29.878 30.300 0.013 0.000 1.433 153 R HN 0.783 nan 8.270 nan 0.000 0.345 154 G N 2.539 111.360 108.800 0.036 0.000 3.022 154 G HA2 0.560 4.520 3.960 0.000 0.000 0.157 154 G HA3 0.560 4.520 3.960 0.000 0.000 0.157 154 G C 0.217 175.148 174.900 0.051 0.000 1.691 154 G CA 0.912 46.046 45.100 0.057 0.000 1.079 154 G HN 0.649 nan 8.290 nan 0.000 0.549 155 M N -2.505 117.124 119.600 0.049 0.000 2.145 155 M HA 0.392 4.872 4.480 0.000 0.000 0.546 155 M C -2.531 173.787 176.300 0.030 0.000 2.145 155 M CA -0.699 54.621 55.300 0.034 0.000 0.651 155 M CB 0.532 33.158 32.600 0.043 0.000 4.092 155 M HN 0.499 nan 8.290 nan 0.000 0.494 156 D N 0.614 121.028 120.400 0.024 0.000 2.753 156 D HA 0.722 5.362 4.640 0.000 0.000 0.224 156 D C -1.118 175.193 176.300 0.018 0.000 1.213 156 D CA -0.411 53.595 54.000 0.010 0.000 0.833 156 D CB 1.676 42.461 40.800 -0.025 0.000 1.607 156 D HN 1.109 nan 8.370 nan 0.000 0.463 157 I N -1.866 118.719 120.570 0.026 0.000 2.545 157 I HA 0.916 5.086 4.170 0.000 0.000 0.292 157 I C -1.173 174.945 176.117 0.002 0.000 1.040 157 I CA -1.013 60.313 61.300 0.043 0.000 1.068 157 I CB 1.962 40.056 38.000 0.158 0.000 1.251 157 I HN 0.577 nan 8.210 nan 0.000 0.424 158 A N 5.326 128.142 122.820 -0.006 0.000 2.322 158 A HA 0.885 5.205 4.320 0.000 0.000 0.327 158 A C -1.010 176.592 177.584 0.030 0.000 1.134 158 A CA -0.717 51.308 52.037 -0.020 0.000 0.831 158 A CB 1.958 20.937 19.000 -0.036 0.000 1.288 158 A HN 1.031 nan 8.150 nan 0.000 0.472 159 V N 1.096 121.042 119.914 0.053 0.000 2.851 159 V HA 0.603 4.723 4.120 0.000 0.000 0.307 159 V C -1.500 174.625 176.094 0.051 0.000 1.129 159 V CA -0.403 61.941 62.300 0.074 0.000 0.932 159 V CB 2.005 33.931 31.823 0.171 0.000 1.024 159 V HN 0.847 nan 8.190 nan 0.000 0.426 160 V N 5.316 125.234 119.914 0.008 0.000 2.459 160 V HA 0.596 4.716 4.120 0.000 0.000 0.295 160 V C 0.285 176.370 176.094 -0.014 0.000 1.029 160 V CA -0.272 62.031 62.300 0.004 0.000 0.874 160 V CB 2.133 33.952 31.823 -0.006 0.000 0.985 160 V HN 0.989 nan 8.190 nan 0.000 0.438 161 T N 2.724 117.281 114.554 0.006 0.000 2.824 161 T HA 0.226 4.576 4.350 0.000 0.000 0.280 161 T C 1.007 175.709 174.700 0.004 0.000 0.995 161 T CA -0.292 61.804 62.100 -0.007 0.000 1.009 161 T CB 1.457 70.328 68.868 0.005 0.000 0.955 161 T HN 0.750 nan 8.240 nan 0.000 0.452 162 T N 1.928 116.487 114.554 0.009 0.000 3.148 162 T HA 0.298 4.648 4.350 0.000 0.000 0.253 162 T C 0.885 175.587 174.700 0.004 0.000 1.134 162 T CA -0.048 62.066 62.100 0.023 0.000 1.051 162 T CB -0.052 68.854 68.868 0.062 0.000 0.959 162 T HN 0.690 nan 8.240 nan 0.000 0.525 163 A N 0.751 123.565 122.820 -0.011 0.000 2.269 163 A HA 0.660 4.980 4.320 0.000 0.000 0.327 163 A C 0.672 178.239 177.584 -0.028 0.000 1.112 163 A CA -0.705 51.312 52.037 -0.034 0.000 0.865 163 A CB 1.274 20.243 19.000 -0.052 0.000 1.227 163 A HN 0.271 nan 8.150 nan 0.000 0.498 164 E N -0.345 119.829 120.200 -0.043 0.000 2.205 164 E HA 0.096 4.446 4.350 0.000 0.000 0.219 164 E C 0.262 176.829 176.600 -0.055 0.000 0.948 164 E CA 0.489 56.869 56.400 -0.034 0.000 0.993 164 E CB -0.635 29.048 29.700 -0.028 0.000 1.441 164 E HN 0.847 nan 8.360 nan 0.000 0.511 165 T N 2.055 116.559 114.554 -0.082 0.000 2.723 165 T HA -0.157 4.193 4.350 0.000 0.000 0.260 165 T C 0.901 175.514 174.700 -0.146 0.000 1.019 165 T CA 0.517 62.551 62.100 -0.111 0.000 1.155 165 T CB 0.340 69.118 68.868 -0.150 0.000 1.024 165 T HN 0.375 nan 8.240 nan 0.000 0.491 166 D N 2.256 122.574 120.400 -0.137 0.000 2.263 166 D HA -0.180 4.460 4.640 0.000 0.000 0.208 166 D C 1.162 177.247 176.300 -0.358 0.000 0.971 166 D CA 1.185 55.045 54.000 -0.233 0.000 0.867 166 D CB -0.016 40.665 40.800 -0.199 0.000 0.929 166 D HN 0.744 nan 8.370 nan 0.000 0.492 167 E N 1.420 121.463 120.200 -0.261 0.000 2.013 167 E HA -0.207 4.143 4.350 0.000 0.000 0.202 167 E C 2.151 178.597 176.600 -0.257 0.000 1.018 167 E CA 1.601 57.859 56.400 -0.237 0.000 0.834 167 E CB -0.435 29.154 29.700 -0.185 0.000 0.770 167 E HN 0.512 nan 8.360 nan 0.000 0.459 168 E N 0.257 120.219 120.200 -0.396 0.000 2.026 168 E HA -0.308 4.042 4.350 0.000 0.000 0.206 168 E C 2.101 178.601 176.600 -0.165 0.000 1.028 168 E CA 1.269 57.356 56.400 -0.522 0.000 0.845 168 E CB -0.407 28.990 29.700 -0.506 0.000 0.772 168 E HN 0.288 nan 8.360 nan 0.000 0.462 169 A N 1.451 124.160 122.820 -0.186 0.000 1.954 169 A HA -0.341 3.979 4.320 0.000 0.000 0.222 169 A C 2.117 179.547 177.584 -0.256 0.000 1.199 169 A CA 2.523 54.471 52.037 -0.148 0.000 0.657 169 A CB -0.705 18.246 19.000 -0.082 0.000 0.823 169 A HN 0.111 nan 8.150 nan 0.000 0.463 170 R N -0.078 120.112 120.500 -0.517 0.000 2.092 170 R HA 0.046 4.386 4.340 0.000 0.000 0.231 170 R C 2.153 178.257 176.300 -0.327 0.000 1.119 170 R CA 1.981 57.654 56.100 -0.712 0.000 0.970 170 R CB -0.975 28.794 30.300 -0.885 0.000 0.864 170 R HN 0.421 nan 8.270 nan 0.000 0.440 171 A N 0.908 123.668 122.820 -0.099 0.000 1.855 171 A HA -0.095 4.225 4.320 0.000 0.000 0.215 171 A C 2.038 179.662 177.584 0.066 0.000 1.191 171 A CA 1.439 53.512 52.037 0.059 0.000 0.613 171 A CB -0.974 18.256 19.000 0.383 0.000 0.829 171 A HN 0.374 nan 8.150 nan 0.000 0.442 172 L N 0.062 121.353 121.223 0.114 0.000 2.064 172 L HA -0.204 4.136 4.340 0.000 0.000 0.216 172 L C 2.125 178.997 176.870 0.003 0.000 1.077 172 L CA 2.017 56.905 54.840 0.079 0.000 0.766 172 L CB -0.579 41.503 42.059 0.038 0.000 0.890 172 L HN 0.440 nan 8.230 nan 0.000 0.435 173 L N -1.482 119.677 121.223 -0.106 0.000 2.209 173 L HA -0.050 4.290 4.340 0.000 0.000 0.207 173 L C 2.420 179.441 176.870 0.252 0.000 1.094 173 L CA 0.837 55.554 54.840 -0.204 0.000 0.790 173 L CB -0.623 40.939 42.059 -0.829 0.000 0.932 173 L HN 0.327 nan 8.230 nan 0.000 0.447 174 E N 0.657 120.973 120.200 0.194 0.000 2.265 174 E HA -0.176 4.174 4.350 0.000 0.000 0.196 174 E C 2.203 178.934 176.600 0.219 0.000 0.996 174 E CA 0.841 57.398 56.400 0.263 0.000 0.832 174 E CB 0.134 29.874 29.700 0.067 0.000 0.756 174 E HN 0.447 nan 8.360 nan 0.000 0.491 175 L N -0.139 121.186 121.223 0.170 0.000 2.202 175 L HA -0.050 4.290 4.340 0.000 0.000 0.205 175 L C 2.042 179.034 176.870 0.204 0.000 1.083 175 L CA 0.425 55.355 54.840 0.151 0.000 0.790 175 L CB -0.014 42.114 42.059 0.116 0.000 0.942 175 L HN 0.115 nan 8.230 nan 0.000 0.452 176 L N -0.125 121.262 121.223 0.273 0.000 2.633 176 L HA 0.017 4.357 4.340 0.000 0.000 0.235 176 L C 1.330 178.402 176.870 0.337 0.000 1.163 176 L CA 0.792 55.837 54.840 0.341 0.000 0.859 176 L CB -0.640 41.689 42.059 0.449 0.000 0.973 176 L HN 0.563 nan 8.230 nan 0.000 0.451 177 G N -1.150 107.840 108.800 0.317 0.000 2.163 177 G HA2 -0.264 3.696 3.960 0.000 0.000 0.213 177 G HA3 -0.264 3.696 3.960 0.000 0.000 0.213 177 G C 0.030 175.046 174.900 0.192 0.000 0.991 177 G CA -0.716 44.505 45.100 0.201 0.000 0.653 177 G HN 0.113 nan 8.290 nan 0.000 0.518 178 F N 3.416 123.451 119.950 0.140 0.000 2.519 178 F HA 0.336 4.863 4.527 0.000 0.000 0.375 178 F C -0.727 175.104 175.800 0.052 0.000 1.084 178 F CA -1.742 56.308 58.000 0.084 0.000 1.147 178 F CB 0.514 39.629 39.000 0.192 0.000 1.088 178 F HN -0.025 nan 8.300 nan 0.000 0.555 179 P HA 0.115 nan 4.420 nan 0.000 0.272 179 P C -0.927 176.241 177.300 -0.220 0.000 1.223 179 P CA 0.055 63.197 63.100 0.070 0.000 0.784 179 P CB 0.756 32.571 31.700 0.192 0.000 0.923 180 F N 0.381 120.419 119.950 0.146 0.000 2.671 180 F HA 0.320 4.847 4.527 0.000 0.000 0.332 180 F C 1.216 177.049 175.800 0.055 0.000 1.189 180 F CA -0.667 57.397 58.000 0.107 0.000 0.988 180 F CB 1.804 40.874 39.000 0.116 0.000 1.258 180 F HN 0.125 nan 8.300 nan 0.000 0.471 181 R N 4.225 124.805 120.500 0.134 0.000 4.874 181 R HA 0.059 4.399 4.340 0.000 0.000 0.173 181 R C 0.492 176.863 176.300 0.118 0.000 2.034 181 R CA 0.092 56.230 56.100 0.063 0.000 1.630 181 R CB -0.309 29.969 30.300 -0.036 0.000 1.372 181 R HN 0.602 nan 8.270 nan 0.000 0.843 182 K N 0.000 120.489 120.400 0.148 0.000 2.780 182 K HA 0.000 4.320 4.320 0.000 0.000 0.191 182 K CA 0.000 56.353 56.287 0.111 0.000 0.838 182 K CB 0.000 32.549 32.500 0.082 0.000 1.064 182 K HN 0.000 nan 8.250 nan 0.000 0.543