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 3eee_1_B DATA FIRST_RESID 1 DATA SEQUENCE MKGTIVGTWI KTLRDLYGND VVDESLKSVG WEPDRVITPL EDIDDDEVRR DATA SEQUENCE IFAKVSEKTG KNVNEIWREV GRQNIKTFSE WFPSYFAGRR LVNFLMMMDE DATA SEQUENCE VHLQLTKMIK GATPARLIAK PVAKDAIEME YVSKRKMYDY FLGLIEGSSK DATA SEQUENCE FFKEEISVEE VERGEKDGFS RLKVRIKFKN PVFEYKKN 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.309 176.300 0.016 0.000 1.140 1 M CA 0.000 55.349 55.300 0.081 0.000 0.988 1 M CB 0.000 32.683 32.600 0.139 0.000 1.302 2 K N 1.686 122.074 120.400 -0.019 0.000 2.524 2 K HA 0.285 4.609 4.320 0.007 0.000 0.279 2 K C 1.044 177.596 176.600 -0.079 0.000 0.993 2 K CA 1.220 57.481 56.287 -0.044 0.000 1.030 2 K CB 0.463 32.933 32.500 -0.050 0.000 0.891 2 K HN 0.848 nan 8.250 nan 0.000 0.488 3 G N 2.629 111.394 108.800 -0.057 0.000 2.491 3 G HA2 -0.289 3.675 3.960 0.007 0.000 0.218 3 G HA3 -0.289 3.675 3.960 0.007 0.000 0.218 3 G C 1.199 176.058 174.900 -0.068 0.000 1.180 3 G CA 1.450 46.516 45.100 -0.057 0.000 0.774 3 G HN 0.769 nan 8.290 nan 0.000 0.562 4 T N 1.164 115.678 114.554 -0.067 0.000 2.653 4 T HA -0.231 4.122 4.350 0.007 0.000 0.268 4 T C 2.271 176.922 174.700 -0.082 0.000 1.035 4 T CA 1.425 63.492 62.100 -0.055 0.000 1.154 4 T CB -0.207 68.626 68.868 -0.058 0.000 0.862 4 T HN 0.199 nan 8.240 nan 0.000 0.441 5 I N 1.101 121.571 120.570 -0.167 0.000 2.252 5 I HA -0.075 4.099 4.170 0.007 0.000 0.245 5 I C 2.282 177.933 176.117 -0.775 0.000 1.102 5 I CA 0.852 61.945 61.300 -0.346 0.000 1.385 5 I CB -0.463 37.328 38.000 -0.349 0.000 1.064 5 I HN 0.042 nan 8.210 nan 0.000 0.414 6 V N 1.276 120.818 119.914 -0.620 0.000 2.332 6 V HA -0.254 3.870 4.120 0.007 0.000 0.248 6 V C 2.645 178.757 176.094 0.029 0.000 1.055 6 V CA 1.977 64.105 62.300 -0.288 0.000 1.038 6 V CB -2.014 29.844 31.823 0.057 0.000 0.651 6 V HN 0.595 nan 8.190 nan 0.000 0.450 7 G N 0.385 109.196 108.800 0.018 0.000 2.476 7 G HA2 -0.353 3.611 3.960 0.007 0.000 0.218 7 G HA3 -0.353 3.611 3.960 0.007 0.000 0.218 7 G C 1.807 176.783 174.900 0.126 0.000 1.164 7 G CA 1.938 47.100 45.100 0.104 0.000 0.768 7 G HN 0.593 nan 8.290 nan 0.000 0.560 8 T N -2.699 111.897 114.554 0.070 0.000 2.867 8 T HA -0.137 4.217 4.350 0.007 0.000 0.268 8 T C 2.014 176.853 174.700 0.233 0.000 1.057 8 T CA 1.310 63.472 62.100 0.103 0.000 1.136 8 T CB -0.330 68.536 68.868 -0.002 0.000 0.874 8 T HN 0.345 nan 8.240 nan 0.000 0.466 9 W N 1.473 122.865 121.300 0.154 0.000 2.355 9 W HA 0.119 4.783 4.660 0.006 0.000 0.309 9 W C 2.245 178.803 176.519 0.065 0.000 1.206 9 W CA -0.594 56.843 57.345 0.152 0.000 1.284 9 W CB -1.286 28.333 29.460 0.265 0.000 1.145 9 W HN 0.218 nan 8.180 nan 0.000 0.502 10 I N 0.883 121.646 120.570 0.322 0.000 2.118 10 I HA -0.306 3.868 4.170 0.007 0.000 0.241 10 I C 2.318 178.494 176.117 0.100 0.000 1.070 10 I CA 1.735 63.141 61.300 0.176 0.000 1.327 10 I CB -1.841 36.281 38.000 0.202 0.000 1.034 10 I HN 0.033 nan 8.210 nan 0.000 0.405 11 K N 0.434 120.897 120.400 0.105 0.000 2.063 11 K HA -0.183 4.141 4.320 0.007 0.000 0.208 11 K C 2.018 178.627 176.600 0.015 0.000 1.048 11 K CA 2.104 58.421 56.287 0.049 0.000 0.928 11 K CB -0.164 32.361 32.500 0.042 0.000 0.713 11 K HN 0.265 nan 8.250 nan 0.000 0.442 12 T N 1.411 115.991 114.554 0.043 0.000 2.777 12 T HA -0.056 4.298 4.350 0.007 0.000 0.266 12 T C 1.683 176.337 174.700 -0.077 0.000 1.040 12 T CA 1.322 63.420 62.100 -0.003 0.000 1.141 12 T CB -0.128 68.779 68.868 0.066 0.000 0.868 12 T HN 0.158 nan 8.240 nan 0.000 0.444 13 L N 0.437 121.621 121.223 -0.064 0.000 2.131 13 L HA -0.096 4.248 4.340 0.007 0.000 0.210 13 L C 2.852 179.677 176.870 -0.076 0.000 1.092 13 L CA 1.319 56.102 54.840 -0.094 0.000 0.759 13 L CB -0.477 41.497 42.059 -0.142 0.000 0.903 13 L HN 0.182 nan 8.230 nan 0.000 0.435 14 R N -0.182 120.285 120.500 -0.055 0.000 2.075 14 R HA -0.132 4.212 4.340 0.007 0.000 0.232 14 R C 1.880 178.127 176.300 -0.089 0.000 1.126 14 R CA 1.371 57.443 56.100 -0.047 0.000 0.963 14 R CB -0.341 29.946 30.300 -0.023 0.000 0.858 14 R HN 0.349 nan 8.270 nan 0.000 0.435 15 D N 0.803 121.136 120.400 -0.112 0.000 2.144 15 D HA -0.136 4.508 4.640 0.007 0.000 0.199 15 D C 1.968 178.137 176.300 -0.219 0.000 0.984 15 D CA 1.108 55.027 54.000 -0.135 0.000 0.834 15 D CB -0.062 40.667 40.800 -0.119 0.000 0.955 15 D HN 0.191 nan 8.370 nan 0.000 0.465 16 L N -1.096 119.904 121.223 -0.372 0.000 2.095 16 L HA -0.114 4.230 4.340 0.007 0.000 0.204 16 L C 1.489 177.902 176.870 -0.763 0.000 1.080 16 L CA 0.961 55.360 54.840 -0.735 0.000 0.759 16 L CB -0.060 41.235 42.059 -1.272 0.000 0.914 16 L HN 0.067 nan 8.230 nan 0.000 0.439 17 Y N -1.170 119.079 120.300 -0.086 0.000 2.448 17 Y HA 0.500 5.053 4.550 0.006 0.000 0.257 17 Y C 0.941 176.798 175.900 -0.072 0.000 1.089 17 Y CA -0.123 57.926 58.100 -0.086 0.000 1.245 17 Y CB 0.429 38.819 38.460 -0.117 0.000 1.282 17 Y HN 0.071 nan 8.280 nan 0.000 0.529 18 G N 0.838 109.654 108.800 0.027 0.000 2.629 18 G HA2 -0.235 3.729 3.960 0.007 0.000 0.686 18 G HA3 -0.235 3.729 3.960 0.007 0.000 0.686 18 G C 0.072 174.976 174.900 0.006 0.000 1.232 18 G CA -0.302 44.803 45.100 0.007 0.000 0.803 18 G HN 0.093 nan 8.290 nan 0.000 0.638 19 N N 0.230 118.928 118.700 -0.003 0.000 2.223 19 N HA -0.094 4.650 4.740 0.007 0.000 0.185 19 N C 1.545 177.053 175.510 -0.003 0.000 1.016 19 N CA 1.671 54.720 53.050 -0.002 0.000 0.863 19 N CB -0.110 38.375 38.487 -0.002 0.000 0.983 19 N HN 0.610 nan 8.380 nan 0.000 0.429 20 D N 0.828 121.226 120.400 -0.004 0.000 2.084 20 D HA -0.071 4.573 4.640 0.007 0.000 0.194 20 D C 2.192 178.480 176.300 -0.019 0.000 0.990 20 D CA 0.570 54.565 54.000 -0.009 0.000 0.826 20 D CB -0.502 40.292 40.800 -0.010 0.000 0.971 20 D HN -0.044 nan 8.370 nan 0.000 0.453 21 V N 0.797 120.698 119.914 -0.021 0.000 2.324 21 V HA -0.231 3.893 4.120 0.007 0.000 0.250 21 V C 2.599 178.656 176.094 -0.061 0.000 1.060 21 V CA 1.233 63.506 62.300 -0.046 0.000 1.042 21 V CB -0.434 31.363 31.823 -0.043 0.000 0.650 21 V HN 0.060 nan 8.190 nan 0.000 0.450 22 V N -0.175 119.715 119.914 -0.040 0.000 2.323 22 V HA -0.201 3.923 4.120 0.007 0.000 0.244 22 V C 2.262 178.333 176.094 -0.038 0.000 1.041 22 V CA 2.025 64.295 62.300 -0.051 0.000 1.025 22 V CB -0.724 31.084 31.823 -0.025 0.000 0.656 22 V HN 0.510 nan 8.190 nan 0.000 0.451 23 D N 0.259 120.651 120.400 -0.014 0.000 2.104 23 D HA -0.186 4.458 4.640 0.007 0.000 0.194 23 D C 2.230 178.523 176.300 -0.012 0.000 0.994 23 D CA 1.552 55.554 54.000 0.003 0.000 0.830 23 D CB -0.203 40.603 40.800 0.009 0.000 0.959 23 D HN 0.561 nan 8.370 nan 0.000 0.452 24 E N 0.180 120.363 120.200 -0.028 0.000 2.106 24 E HA -0.083 4.271 4.350 0.007 0.000 0.192 24 E C 2.203 178.767 176.600 -0.060 0.000 0.984 24 E CA 0.945 57.323 56.400 -0.036 0.000 0.806 24 E CB 0.030 29.706 29.700 -0.039 0.000 0.750 24 E HN 0.056 nan 8.360 nan 0.000 0.458 25 S N 0.752 116.399 115.700 -0.088 0.000 2.368 25 S HA -0.129 4.345 4.470 0.007 0.000 0.225 25 S C 1.849 176.349 174.600 -0.167 0.000 1.030 25 S CA 0.707 58.828 58.200 -0.131 0.000 0.999 25 S CB -0.133 62.967 63.200 -0.167 0.000 0.844 25 S HN 0.072 nan 8.310 nan 0.000 0.459 26 L N 1.873 123.010 121.223 -0.143 0.000 2.017 26 L HA -0.066 4.278 4.340 0.007 0.000 0.208 26 L C 2.224 179.050 176.870 -0.074 0.000 1.073 26 L CA 1.709 56.454 54.840 -0.158 0.000 0.745 26 L CB -0.638 41.439 42.059 0.031 0.000 0.894 26 L HN 0.212 nan 8.230 nan 0.000 0.432 27 K N -0.805 119.588 120.400 -0.012 0.000 2.097 27 K HA -0.116 4.208 4.320 0.007 0.000 0.206 27 K C 2.109 178.704 176.600 -0.008 0.000 1.049 27 K CA 1.501 57.801 56.287 0.021 0.000 0.933 27 K CB -0.342 32.171 32.500 0.021 0.000 0.717 27 K HN 0.460 nan 8.250 nan 0.000 0.442 28 S N 0.873 116.543 115.700 -0.049 0.000 2.500 28 S HA -0.072 4.402 4.470 0.007 0.000 0.239 28 S C 1.801 176.364 174.600 -0.061 0.000 0.989 28 S CA 1.029 59.199 58.200 -0.051 0.000 0.951 28 S CB -0.392 62.769 63.200 -0.065 0.000 0.759 28 S HN 0.198 nan 8.310 nan 0.000 0.523 29 V N -3.377 116.471 119.914 -0.108 0.000 3.427 29 V HA 0.727 4.851 4.120 0.007 0.000 0.305 29 V C 1.304 177.423 176.094 0.041 0.000 1.412 29 V CA 0.040 62.275 62.300 -0.108 0.000 1.086 29 V CB -0.690 30.946 31.823 -0.311 0.000 0.964 29 V HN 0.726 nan 8.190 nan 0.000 0.439 30 G N -0.952 107.907 108.800 0.098 0.000 2.141 30 G HA2 -0.234 3.730 3.960 0.007 0.000 0.231 30 G HA3 -0.234 3.730 3.960 0.007 0.000 0.231 30 G C -0.426 174.700 174.900 0.376 0.000 0.984 30 G CA 0.025 45.247 45.100 0.204 0.000 0.660 30 G HN 0.520 nan 8.290 nan 0.000 0.525 31 W N 1.282 122.599 121.300 0.029 0.000 2.313 31 W HA 0.674 5.338 4.660 0.006 0.000 0.328 31 W C 0.563 177.097 176.519 0.024 0.000 1.197 31 W CA -1.713 55.650 57.345 0.030 0.000 1.235 31 W CB 0.460 29.944 29.460 0.039 0.000 1.158 31 W HN -0.018 nan 8.180 nan 0.000 0.578 32 E N 2.965 123.298 120.200 0.221 0.000 2.414 32 E HA 0.003 4.357 4.350 0.007 0.000 0.263 32 E C -1.369 175.329 176.600 0.164 0.000 1.000 32 E CA -1.316 55.169 56.400 0.141 0.000 0.914 32 E CB 0.397 30.143 29.700 0.078 0.000 0.948 32 E HN 0.084 nan 8.360 nan 0.000 0.444 33 P HA -0.113 nan 4.420 nan 0.000 0.225 33 P C 0.287 177.647 177.300 0.099 0.000 1.148 33 P CA 1.063 64.226 63.100 0.106 0.000 0.779 33 P CB 0.265 32.004 31.700 0.064 0.000 0.780 34 D N -1.914 118.536 120.400 0.084 0.000 2.559 34 D HA 0.020 4.664 4.640 0.007 0.000 0.234 34 D C 0.383 176.721 176.300 0.064 0.000 1.226 34 D CA -0.559 53.481 54.000 0.066 0.000 0.830 34 D CB -0.606 40.221 40.800 0.044 0.000 1.028 34 D HN 0.026 nan 8.370 nan 0.000 0.492 35 R N 0.709 121.259 120.500 0.084 0.000 2.537 35 R HA 0.140 4.484 4.340 0.007 0.000 0.281 35 R C -0.750 175.566 176.300 0.026 0.000 0.988 35 R CA -0.050 56.072 56.100 0.037 0.000 1.077 35 R CB 0.578 30.888 30.300 0.018 0.000 0.932 35 R HN -0.117 nan 8.270 nan 0.000 0.409 36 V N 7.697 127.609 119.914 -0.003 0.000 2.348 36 V HA 0.243 4.367 4.120 0.007 0.000 0.270 36 V C 0.437 176.513 176.094 -0.030 0.000 1.037 36 V CA -0.438 61.866 62.300 0.006 0.000 0.872 36 V CB 0.984 32.815 31.823 0.014 0.000 1.002 36 V HN 0.640 nan 8.190 nan 0.000 0.464 37 I N 5.024 125.581 120.570 -0.021 0.000 2.342 37 I HA 0.361 4.535 4.170 0.007 0.000 0.291 37 I C 0.908 177.012 176.117 -0.022 0.000 1.010 37 I CA -0.076 61.191 61.300 -0.055 0.000 1.308 37 I CB 1.724 39.692 38.000 -0.054 0.000 1.400 37 I HN 0.688 nan 8.210 nan 0.000 0.488 38 T N 2.661 117.193 114.554 -0.037 0.000 2.927 38 T HA 0.379 4.733 4.350 0.007 0.000 0.281 38 T C -2.028 172.652 174.700 -0.032 0.000 0.998 38 T CA -1.939 60.148 62.100 -0.022 0.000 1.019 38 T CB 1.688 70.543 68.868 -0.023 0.000 1.061 38 T HN 0.288 nan 8.240 nan 0.000 0.518 39 P HA 0.159 nan 4.420 nan 0.000 0.230 39 P C 1.205 178.479 177.300 -0.044 0.000 1.158 39 P CA 0.537 63.609 63.100 -0.046 0.000 0.769 39 P CB -0.055 31.612 31.700 -0.055 0.000 0.807 40 L N -1.099 120.102 121.223 -0.037 0.000 2.446 40 L HA 0.065 4.409 4.340 0.007 0.000 0.219 40 L C 0.881 177.731 176.870 -0.033 0.000 1.116 40 L CA 0.404 55.224 54.840 -0.033 0.000 0.844 40 L CB -0.377 41.665 42.059 -0.028 0.000 0.970 40 L HN 0.010 nan 8.230 nan 0.000 0.457 41 E N 0.551 120.726 120.200 -0.041 0.000 2.331 41 E HA 0.083 4.437 4.350 0.007 0.000 0.272 41 E C -0.725 175.856 176.600 -0.031 0.000 1.036 41 E CA -0.297 56.077 56.400 -0.044 0.000 0.864 41 E CB 1.108 30.765 29.700 -0.071 0.000 1.035 41 E HN -0.099 nan 8.360 nan 0.000 0.408 42 D N 3.257 123.646 120.400 -0.018 0.000 2.467 42 D HA 0.138 4.782 4.640 0.007 0.000 0.220 42 D C -0.549 175.765 176.300 0.022 0.000 1.103 42 D CA -0.557 53.445 54.000 0.004 0.000 0.886 42 D CB 0.296 41.102 40.800 0.011 0.000 1.025 42 D HN 0.224 nan 8.370 nan 0.000 0.514 43 I N 2.558 123.153 120.570 0.041 0.000 2.618 43 I HA 0.002 4.176 4.170 0.007 0.000 0.284 43 I C 1.039 177.251 176.117 0.158 0.000 1.146 43 I CA -0.014 61.346 61.300 0.101 0.000 1.425 43 I CB 0.368 38.471 38.000 0.172 0.000 1.383 43 I HN 0.445 nan 8.210 nan 0.000 0.562 44 D N 6.021 126.530 120.400 0.182 0.000 2.472 44 D HA -0.093 4.551 4.640 0.007 0.000 0.248 44 D C 0.668 177.086 176.300 0.197 0.000 1.174 44 D CA -0.033 54.068 54.000 0.169 0.000 0.883 44 D CB 0.992 41.894 40.800 0.171 0.000 1.149 44 D HN 0.383 nan 8.370 nan 0.000 0.488 45 D N 3.216 123.701 120.400 0.141 0.000 2.144 45 D HA -0.176 4.468 4.640 0.007 0.000 0.199 45 D C 1.288 177.659 176.300 0.118 0.000 0.984 45 D CA 0.872 54.953 54.000 0.135 0.000 0.834 45 D CB 0.045 40.890 40.800 0.075 0.000 0.955 45 D HN 0.571 nan 8.370 nan 0.000 0.465 46 D N 0.658 121.115 120.400 0.095 0.000 2.144 46 D HA -0.126 4.518 4.640 0.007 0.000 0.199 46 D C 1.811 178.164 176.300 0.088 0.000 0.984 46 D CA 0.910 54.954 54.000 0.074 0.000 0.834 46 D CB 0.130 40.965 40.800 0.058 0.000 0.955 46 D HN 0.231 nan 8.370 nan 0.000 0.465 47 E N -0.627 119.652 120.200 0.132 0.000 2.072 47 E HA -0.107 4.247 4.350 0.007 0.000 0.191 47 E C 2.295 178.924 176.600 0.048 0.000 0.985 47 E CA 0.683 57.147 56.400 0.106 0.000 0.801 47 E CB 0.187 30.052 29.700 0.276 0.000 0.750 47 E HN 0.158 nan 8.360 nan 0.000 0.452 48 V N 1.427 121.448 119.914 0.179 0.000 2.287 48 V HA -0.301 3.823 4.120 0.007 0.000 0.248 48 V C 2.471 178.699 176.094 0.225 0.000 1.053 48 V CA 2.041 64.491 62.300 0.249 0.000 1.027 48 V CB -0.594 31.462 31.823 0.389 0.000 0.646 48 V HN 0.243 nan 8.190 nan 0.000 0.447 49 R N 0.029 120.619 120.500 0.150 0.000 2.096 49 R HA -0.215 4.129 4.340 0.007 0.000 0.240 49 R C 2.538 178.912 176.300 0.123 0.000 1.139 49 R CA 2.039 58.216 56.100 0.128 0.000 0.952 49 R CB -0.220 30.122 30.300 0.069 0.000 0.854 49 R HN 0.424 nan 8.270 nan 0.000 0.436 50 R N -0.044 120.492 120.500 0.060 0.000 2.115 50 R HA -0.013 4.330 4.340 0.007 0.000 0.226 50 R C 2.375 178.659 176.300 -0.026 0.000 1.100 50 R CA 1.313 57.419 56.100 0.010 0.000 0.980 50 R CB -0.208 30.082 30.300 -0.018 0.000 0.875 50 R HN 0.309 nan 8.270 nan 0.000 0.445 51 I N -0.058 120.481 120.570 -0.052 0.000 2.127 51 I HA -0.327 3.847 4.170 0.007 0.000 0.241 51 I C 1.827 177.894 176.117 -0.084 0.000 1.075 51 I CA 1.668 62.895 61.300 -0.122 0.000 1.334 51 I CB -0.303 37.591 38.000 -0.177 0.000 1.040 51 I HN 0.101 nan 8.210 nan 0.000 0.405 52 F N 0.680 120.534 119.950 -0.161 0.000 2.134 52 F HA -0.219 4.312 4.527 0.006 0.000 0.299 52 F C 2.623 178.326 175.800 -0.162 0.000 1.097 52 F CA 1.271 59.142 58.000 -0.214 0.000 1.264 52 F CB -0.421 38.434 39.000 -0.242 0.000 1.001 52 F HN 0.014 nan 8.300 nan 0.000 0.479 53 A N -0.443 122.424 122.820 0.077 0.000 1.933 53 A HA -0.236 4.088 4.320 0.007 0.000 0.218 53 A C 2.056 179.605 177.584 -0.058 0.000 1.175 53 A CA 1.779 53.823 52.037 0.011 0.000 0.628 53 A CB -0.540 18.473 19.000 0.022 0.000 0.814 53 A HN 0.187 nan 8.150 nan 0.000 0.444 54 K N -0.150 120.201 120.400 -0.082 0.000 2.057 54 K HA -0.030 4.294 4.320 0.007 0.000 0.206 54 K C 1.751 178.255 176.600 -0.161 0.000 1.050 54 K CA 1.585 57.806 56.287 -0.110 0.000 0.935 54 K CB -0.726 31.705 32.500 -0.115 0.000 0.715 54 K HN 0.215 nan 8.250 nan 0.000 0.439 55 V N 0.261 120.040 119.914 -0.226 0.000 2.343 55 V HA -0.228 3.896 4.120 0.007 0.000 0.247 55 V C 2.373 178.257 176.094 -0.349 0.000 1.051 55 V CA 2.076 64.179 62.300 -0.327 0.000 1.036 55 V CB -0.713 30.831 31.823 -0.466 0.000 0.654 55 V HN 0.461 nan 8.190 nan 0.000 0.451 56 S N -0.540 114.996 115.700 -0.273 0.000 2.359 56 S HA -0.313 4.161 4.470 0.007 0.000 0.224 56 S C 2.104 176.605 174.600 -0.164 0.000 1.035 56 S CA 2.244 60.316 58.200 -0.213 0.000 1.018 56 S CB -0.344 62.790 63.200 -0.110 0.000 0.876 56 S HN 0.726 nan 8.310 nan 0.000 0.448 57 E N 0.204 120.327 120.200 -0.128 0.000 2.070 57 E HA -0.228 4.126 4.350 0.007 0.000 0.197 57 E C 1.983 178.518 176.600 -0.108 0.000 1.004 57 E CA 1.464 57.806 56.400 -0.097 0.000 0.805 57 E CB -0.103 29.550 29.700 -0.080 0.000 0.744 57 E HN 0.515 nan 8.360 nan 0.000 0.451 58 K N -0.831 119.486 120.400 -0.138 0.000 2.305 58 K HA -0.028 4.296 4.320 0.007 0.000 0.199 58 K C 2.046 178.561 176.600 -0.142 0.000 1.047 58 K CA 1.422 57.633 56.287 -0.126 0.000 0.976 58 K CB 0.256 32.680 32.500 -0.127 0.000 0.765 58 K HN 0.267 nan 8.250 nan 0.000 0.474 59 T N -4.014 110.415 114.554 -0.209 0.000 3.014 59 T HA 0.180 4.534 4.350 0.007 0.000 0.250 59 T C 1.507 176.120 174.700 -0.145 0.000 1.060 59 T CA 0.431 62.398 62.100 -0.220 0.000 1.040 59 T CB 0.587 69.171 68.868 -0.473 0.000 0.971 59 T HN 0.242 nan 8.240 nan 0.000 0.497 60 G N 1.871 110.593 108.800 -0.129 0.000 2.184 60 G HA2 -0.229 3.735 3.960 0.007 0.000 0.264 60 G HA3 -0.229 3.735 3.960 0.007 0.000 0.264 60 G C 0.004 174.858 174.900 -0.077 0.000 0.975 60 G CA 0.080 45.131 45.100 -0.082 0.000 0.642 60 G HN 0.588 nan 8.290 nan 0.000 0.536 61 K N 1.075 121.400 120.400 -0.125 0.000 2.234 61 K HA 0.215 4.539 4.320 0.007 0.000 0.282 61 K C 0.493 177.051 176.600 -0.070 0.000 1.039 61 K CA -0.828 55.405 56.287 -0.089 0.000 0.928 61 K CB 0.850 33.276 32.500 -0.123 0.000 1.039 61 K HN 0.290 nan 8.250 nan 0.000 0.470 62 N N 2.164 120.855 118.700 -0.014 0.000 2.293 62 N HA -0.119 4.624 4.740 0.007 0.000 0.253 62 N C 1.032 176.562 175.510 0.034 0.000 1.248 62 N CA 0.279 53.338 53.050 0.016 0.000 0.845 62 N CB 0.887 39.398 38.487 0.040 0.000 1.073 62 N HN 0.293 nan 8.380 nan 0.000 0.464 63 V N 4.234 124.182 119.914 0.058 0.000 2.490 63 V HA -0.223 3.901 4.120 0.007 0.000 0.250 63 V C 1.757 177.986 176.094 0.226 0.000 1.061 63 V CA 1.679 64.049 62.300 0.117 0.000 1.064 63 V CB -0.453 31.464 31.823 0.156 0.000 0.670 63 V HN 0.647 nan 8.190 nan 0.000 0.461 64 N N 0.093 118.916 118.700 0.206 0.000 2.188 64 N HA -0.190 4.554 4.740 0.007 0.000 0.184 64 N C 1.811 177.458 175.510 0.229 0.000 1.018 64 N CA 1.705 54.902 53.050 0.245 0.000 0.858 64 N CB -0.335 38.254 38.487 0.170 0.000 0.989 64 N HN 0.726 nan 8.380 nan 0.000 0.426 65 E N 0.775 121.069 120.200 0.157 0.000 2.085 65 E HA -0.146 4.208 4.350 0.007 0.000 0.194 65 E C 1.700 178.393 176.600 0.154 0.000 0.994 65 E CA 0.883 57.365 56.400 0.136 0.000 0.801 65 E CB 0.083 29.840 29.700 0.095 0.000 0.743 65 E HN 0.162 nan 8.360 nan 0.000 0.453 66 I N -0.203 120.445 120.570 0.130 0.000 2.142 66 I HA -0.245 3.929 4.170 0.007 0.000 0.240 66 I C 2.105 178.294 176.117 0.119 0.000 1.078 66 I CA 1.273 62.627 61.300 0.091 0.000 1.343 66 I CB -1.578 36.383 38.000 -0.065 0.000 1.046 66 I HN 0.351 nan 8.210 nan 0.000 0.405 67 W N 1.192 122.612 121.300 0.199 0.000 2.338 67 W HA -0.243 4.420 4.660 0.006 0.000 0.304 67 W C 2.986 179.622 176.519 0.195 0.000 1.212 67 W CA 1.145 58.575 57.345 0.143 0.000 1.264 67 W CB -0.404 29.069 29.460 0.022 0.000 1.142 67 W HN 0.064 nan 8.180 nan 0.000 0.512 68 R N 1.043 121.773 120.500 0.383 0.000 2.080 68 R HA -0.213 4.131 4.340 0.007 0.000 0.236 68 R C 1.956 178.388 176.300 0.220 0.000 1.137 68 R CA 2.189 58.450 56.100 0.269 0.000 0.943 68 R CB -0.877 29.539 30.300 0.193 0.000 0.846 68 R HN 0.037 nan 8.270 nan 0.000 0.431 69 E N -0.593 119.714 120.200 0.179 0.000 2.106 69 E HA -0.083 4.271 4.350 0.007 0.000 0.192 69 E C 1.835 178.515 176.600 0.133 0.000 0.984 69 E CA 1.309 57.781 56.400 0.120 0.000 0.806 69 E CB -0.139 29.606 29.700 0.075 0.000 0.750 69 E HN 0.195 nan 8.360 nan 0.000 0.458 70 V N 0.099 120.121 119.914 0.179 0.000 2.343 70 V HA -0.185 3.939 4.120 0.007 0.000 0.247 70 V C 2.298 178.618 176.094 0.376 0.000 1.051 70 V CA 1.868 64.298 62.300 0.216 0.000 1.036 70 V CB -1.159 30.743 31.823 0.132 0.000 0.654 70 V HN 0.486 nan 8.190 nan 0.000 0.451 71 G N -0.139 108.952 108.800 0.485 0.000 2.476 71 G HA2 -0.292 3.672 3.960 0.007 0.000 0.218 71 G HA3 -0.292 3.672 3.960 0.007 0.000 0.218 71 G C 1.744 176.758 174.900 0.190 0.000 1.164 71 G CA 1.025 46.315 45.100 0.317 0.000 0.768 71 G HN 0.433 nan 8.290 nan 0.000 0.560 72 R N -0.508 120.085 120.500 0.156 0.000 2.083 72 R HA -0.082 4.262 4.340 0.007 0.000 0.237 72 R C 2.755 179.121 176.300 0.110 0.000 1.137 72 R CA 1.687 57.854 56.100 0.112 0.000 0.951 72 R CB -0.324 30.026 30.300 0.084 0.000 0.851 72 R HN 0.333 nan 8.270 nan 0.000 0.434 73 Q N 0.103 119.966 119.800 0.104 0.000 2.224 73 Q HA -0.086 4.258 4.340 0.007 0.000 0.203 73 Q C 1.531 177.562 176.000 0.053 0.000 0.970 73 Q CA 1.124 56.962 55.803 0.059 0.000 0.865 73 Q CB -0.006 28.754 28.738 0.036 0.000 0.922 73 Q HN 0.179 nan 8.270 nan 0.000 0.445 74 N N -0.432 118.347 118.700 0.132 0.000 2.244 74 N HA -0.102 4.642 4.740 0.007 0.000 0.183 74 N C 1.168 176.668 175.510 -0.017 0.000 1.016 74 N CA 0.799 53.885 53.050 0.060 0.000 0.866 74 N CB 0.014 38.728 38.487 0.379 0.000 0.980 74 N HN 0.222 nan 8.380 nan 0.000 0.430 75 I N 1.141 121.834 120.570 0.205 0.000 2.142 75 I HA -0.249 3.925 4.170 0.007 0.000 0.240 75 I C 2.254 178.357 176.117 -0.022 0.000 1.078 75 I CA 1.127 62.595 61.300 0.280 0.000 1.343 75 I CB -1.163 36.978 38.000 0.236 0.000 1.046 75 I HN 0.267 nan 8.210 nan 0.000 0.405 76 K N 0.642 120.997 120.400 -0.075 0.000 2.089 76 K HA -0.224 4.100 4.320 0.007 0.000 0.210 76 K C 2.053 178.527 176.600 -0.210 0.000 1.048 76 K CA 2.342 58.539 56.287 -0.150 0.000 0.926 76 K CB -0.044 32.418 32.500 -0.064 0.000 0.714 76 K HN 0.292 nan 8.250 nan 0.000 0.448 77 T N 0.703 115.138 114.554 -0.198 0.000 2.674 77 T HA -0.120 4.234 4.350 0.007 0.000 0.265 77 T C 1.550 176.141 174.700 -0.181 0.000 1.039 77 T CA 1.622 63.580 62.100 -0.235 0.000 1.150 77 T CB -0.363 68.334 68.868 -0.285 0.000 0.864 77 T HN 0.150 nan 8.240 nan 0.000 0.427 78 F N 2.182 122.130 119.950 -0.004 0.000 2.161 78 F HA -0.111 4.420 4.527 0.006 0.000 0.300 78 F C 2.912 178.626 175.800 -0.143 0.000 1.089 78 F CA 1.075 59.093 58.000 0.029 0.000 1.282 78 F CB -1.204 37.990 39.000 0.323 0.000 1.010 78 F HN 0.221 nan 8.300 nan 0.000 0.485 79 S N -0.593 114.784 115.700 -0.539 0.000 2.423 79 S HA -0.161 4.313 4.470 0.007 0.000 0.231 79 S C 1.731 176.067 174.600 -0.441 0.000 1.014 79 S CA 1.313 58.775 58.200 -1.230 0.000 0.965 79 S CB -0.486 61.506 63.200 -2.013 0.000 0.785 79 S HN 0.526 nan 8.310 nan 0.000 0.495 80 E N 0.207 120.251 120.200 -0.261 0.000 2.042 80 E HA 0.040 4.394 4.350 0.007 0.000 0.189 80 E C 1.692 178.249 176.600 -0.072 0.000 0.974 80 E CA 0.716 57.019 56.400 -0.162 0.000 0.806 80 E CB -0.284 29.289 29.700 -0.211 0.000 0.769 80 E HN 0.613 nan 8.360 nan 0.000 0.451 81 W N 0.429 121.583 121.300 -0.243 0.000 2.292 81 W HA -0.194 4.470 4.660 0.006 0.000 0.330 81 W C 0.339 176.825 176.519 -0.055 0.000 1.264 81 W CA 0.581 57.708 57.345 -0.363 0.000 1.235 81 W CB 0.005 28.854 29.460 -1.018 0.000 1.164 81 W HN -0.002 nan 8.180 nan 0.000 0.461 82 F N -0.099 120.192 119.950 0.568 0.000 2.366 82 F HA 0.305 4.835 4.527 0.006 0.000 0.328 82 F C -1.917 174.153 175.800 0.449 0.000 1.180 82 F CA -3.426 54.860 58.000 0.478 0.000 1.232 82 F CB -0.589 38.795 39.000 0.641 0.000 1.513 82 F HN -0.265 nan 8.300 nan 0.000 0.540 83 P HA -0.183 nan 4.420 nan 0.000 0.219 83 P C 1.815 179.352 177.300 0.397 0.000 1.146 83 P CA 1.619 64.917 63.100 0.330 0.000 0.808 83 P CB 0.148 31.967 31.700 0.198 0.000 0.779 84 S N -2.172 113.687 115.700 0.266 0.000 2.447 84 S HA -0.191 4.283 4.470 0.007 0.000 0.233 84 S C 1.812 176.455 174.600 0.072 0.000 1.006 84 S CA 0.825 59.079 58.200 0.090 0.000 0.957 84 S CB -1.659 61.483 63.200 -0.097 0.000 0.773 84 S HN 0.189 nan 8.310 nan 0.000 0.507 85 Y N 0.214 120.714 120.300 0.333 0.000 2.439 85 Y HA 0.195 4.749 4.550 0.006 0.000 0.292 85 Y C 1.544 177.535 175.900 0.153 0.000 1.130 85 Y CA 0.765 58.963 58.100 0.164 0.000 1.254 85 Y CB -0.248 38.242 38.460 0.049 0.000 1.000 85 Y HN 0.320 nan 8.280 nan 0.000 0.554 86 F N -1.173 119.040 119.950 0.438 0.000 2.653 86 F HA 0.353 4.884 4.527 0.006 0.000 0.288 86 F C 1.553 177.577 175.800 0.374 0.000 1.121 86 F CA -0.267 57.979 58.000 0.411 0.000 1.384 86 F CB -0.322 38.734 39.000 0.094 0.000 1.115 86 F HN -0.230 nan 8.300 nan 0.000 0.599 87 A N 0.596 123.679 122.820 0.438 0.000 2.531 87 A HA 0.379 4.703 4.320 0.007 0.000 0.236 87 A C 1.581 179.317 177.584 0.253 0.000 1.062 87 A CA 0.627 52.842 52.037 0.297 0.000 0.760 87 A CB -0.803 18.321 19.000 0.208 0.000 0.995 87 A HN 0.947 nan 8.150 nan 0.000 0.501 88 G N 1.696 110.623 108.800 0.211 0.000 2.187 88 G HA2 -0.261 3.703 3.960 0.007 0.000 0.261 88 G HA3 -0.261 3.703 3.960 0.007 0.000 0.261 88 G C 0.290 175.293 174.900 0.171 0.000 1.000 88 G CA 0.993 46.189 45.100 0.160 0.000 0.718 88 G HN 0.997 nan 8.290 nan 0.000 0.519 89 R N -0.845 119.809 120.500 0.257 0.000 2.854 89 R HA 0.701 5.045 4.340 0.007 0.000 0.271 89 R C 0.068 176.488 176.300 0.200 0.000 0.996 89 R CA -1.163 55.068 56.100 0.218 0.000 0.961 89 R CB 1.223 31.681 30.300 0.264 0.000 1.182 89 R HN 0.068 nan 8.270 nan 0.000 0.479 90 R N 1.040 121.542 120.500 0.002 0.000 2.607 90 R HA 0.191 4.535 4.340 0.007 0.000 0.261 90 R C 1.154 177.157 176.300 -0.494 0.000 1.051 90 R CA -0.847 55.170 56.100 -0.138 0.000 1.110 90 R CB 0.377 30.597 30.300 -0.133 0.000 1.158 90 R HN 0.445 nan 8.270 nan 0.000 0.543 91 L N 1.874 122.728 121.223 -0.616 0.000 2.021 91 L HA -0.226 4.118 4.340 0.007 0.000 0.215 91 L C 1.948 178.715 176.870 -0.172 0.000 1.074 91 L CA 1.894 56.377 54.840 -0.595 0.000 0.760 91 L CB -0.590 41.428 42.059 -0.068 0.000 0.889 91 L HN 0.492 nan 8.230 nan 0.000 0.433 92 V N -0.155 119.644 119.914 -0.193 0.000 2.332 92 V HA -0.314 3.810 4.120 0.007 0.000 0.248 92 V C 2.473 178.527 176.094 -0.067 0.000 1.055 92 V CA 2.030 64.217 62.300 -0.189 0.000 1.038 92 V CB -1.161 30.293 31.823 -0.616 0.000 0.651 92 V HN 0.538 nan 8.190 nan 0.000 0.450 93 N N -0.147 118.491 118.700 -0.103 0.000 2.018 93 N HA -0.223 4.521 4.740 0.007 0.000 0.196 93 N C 1.846 177.367 175.510 0.019 0.000 1.043 93 N CA 2.143 55.177 53.050 -0.025 0.000 0.856 93 N CB -0.386 38.093 38.487 -0.014 0.000 1.042 93 N HN 0.497 nan 8.380 nan 0.000 0.423 94 F N 2.116 121.962 119.950 -0.174 0.000 2.043 94 F HA -0.179 4.352 4.527 0.006 0.000 0.297 94 F C 2.370 178.135 175.800 -0.057 0.000 1.121 94 F CA 1.390 59.310 58.000 -0.134 0.000 1.199 94 F CB -0.581 38.257 39.000 -0.271 0.000 0.968 94 F HN -0.010 nan 8.300 nan 0.000 0.478 95 L N -0.625 120.638 121.223 0.068 0.000 2.046 95 L HA -0.271 4.073 4.340 0.007 0.000 0.208 95 L C 2.510 179.372 176.870 -0.014 0.000 1.077 95 L CA 1.036 55.894 54.840 0.032 0.000 0.747 95 L CB -0.645 41.518 42.059 0.172 0.000 0.896 95 L HN 0.223 nan 8.230 nan 0.000 0.432 96 M N -0.385 119.229 119.600 0.023 0.000 2.358 96 M HA -0.178 4.306 4.480 0.007 0.000 0.264 96 M C 2.149 178.434 176.300 -0.024 0.000 1.064 96 M CA 1.592 56.907 55.300 0.026 0.000 1.093 96 M CB -0.616 32.021 32.600 0.062 0.000 1.401 96 M HN 0.476 nan 8.290 nan 0.000 0.440 97 M N -2.861 116.690 119.600 -0.081 0.000 2.428 97 M HA 0.094 4.578 4.480 0.007 0.000 0.239 97 M C 1.421 177.646 176.300 -0.125 0.000 1.121 97 M CA 0.353 55.600 55.300 -0.088 0.000 1.019 97 M CB 0.007 32.560 32.600 -0.078 0.000 1.485 97 M HN -0.086 nan 8.290 nan 0.000 0.484 98 M N 1.465 120.960 119.600 -0.175 0.000 2.108 98 M HA -0.168 4.316 4.480 0.007 0.000 0.261 98 M C 1.457 177.779 176.300 0.036 0.000 1.066 98 M CA 1.903 57.130 55.300 -0.123 0.000 1.107 98 M CB -1.286 31.215 32.600 -0.166 0.000 1.356 98 M HN 0.474 nan 8.290 nan 0.000 0.406 99 D N 0.241 120.631 120.400 -0.017 0.000 2.087 99 D HA -0.212 4.432 4.640 0.007 0.000 0.192 99 D C 1.968 178.289 176.300 0.035 0.000 0.993 99 D CA 1.766 55.768 54.000 0.004 0.000 0.828 99 D CB -0.066 40.730 40.800 -0.007 0.000 0.968 99 D HN 0.464 nan 8.370 nan 0.000 0.448 100 E N -0.509 119.697 120.200 0.009 0.000 2.085 100 E HA -0.182 4.172 4.350 0.007 0.000 0.194 100 E C 2.173 178.775 176.600 0.004 0.000 0.994 100 E CA 1.100 57.504 56.400 0.006 0.000 0.801 100 E CB -0.004 29.694 29.700 -0.003 0.000 0.743 100 E HN 0.171 nan 8.360 nan 0.000 0.453 101 V N 0.561 120.466 119.914 -0.016 0.000 2.343 101 V HA -0.254 3.869 4.120 0.007 0.000 0.247 101 V C 1.940 177.950 176.094 -0.139 0.000 1.051 101 V CA 2.340 64.588 62.300 -0.086 0.000 1.036 101 V CB -0.642 31.051 31.823 -0.217 0.000 0.654 101 V HN 0.375 nan 8.190 nan 0.000 0.451 102 H N -0.659 118.336 119.070 -0.124 0.000 2.423 102 H HA -0.013 4.546 4.556 0.007 0.000 0.297 102 H C 2.104 177.403 175.328 -0.048 0.000 1.075 102 H CA 1.338 57.333 56.048 -0.090 0.000 1.342 102 H CB -0.228 29.498 29.762 -0.060 0.000 1.395 102 H HN 0.290 nan 8.280 nan 0.000 0.530 103 L N 0.004 121.269 121.223 0.071 0.000 2.056 103 L HA -0.197 4.147 4.340 0.007 0.000 0.207 103 L C 2.246 179.117 176.870 0.001 0.000 1.078 103 L CA 1.249 56.110 54.840 0.035 0.000 0.749 103 L CB -0.378 41.697 42.059 0.026 0.000 0.901 103 L HN 0.357 nan 8.230 nan 0.000 0.433 104 Q N -0.015 119.774 119.800 -0.018 0.000 2.084 104 Q HA -0.183 4.161 4.340 0.007 0.000 0.202 104 Q C 2.288 178.255 176.000 -0.054 0.000 0.978 104 Q CA 1.305 57.088 55.803 -0.033 0.000 0.844 104 Q CB -0.130 28.590 28.738 -0.030 0.000 0.898 104 Q HN 0.514 nan 8.270 nan 0.000 0.426 105 L N 0.209 121.378 121.223 -0.090 0.000 2.376 105 L HA -0.067 4.277 4.340 0.007 0.000 0.219 105 L C 2.006 178.834 176.870 -0.070 0.000 1.133 105 L CA 1.209 55.979 54.840 -0.117 0.000 0.816 105 L CB -0.221 41.707 42.059 -0.218 0.000 0.933 105 L HN 0.368 nan 8.230 nan 0.000 0.449 106 T N -5.263 109.272 114.554 -0.032 0.000 3.044 106 T HA 0.034 4.388 4.350 0.007 0.000 0.260 106 T C 1.512 176.211 174.700 -0.002 0.000 1.019 106 T CA -0.234 61.863 62.100 -0.005 0.000 0.921 106 T CB 0.274 69.161 68.868 0.031 0.000 1.053 106 T HN -0.059 nan 8.240 nan 0.000 0.533 107 K N 2.454 122.848 120.400 -0.010 0.000 2.286 107 K HA -0.042 4.282 4.320 0.007 0.000 0.203 107 K C 2.032 178.628 176.600 -0.007 0.000 1.045 107 K CA 1.676 57.959 56.287 -0.006 0.000 0.935 107 K CB -0.413 32.080 32.500 -0.013 0.000 0.737 107 K HN 0.566 nan 8.250 nan 0.000 0.460 108 M N -0.611 118.982 119.600 -0.012 0.000 2.461 108 M HA 0.222 4.706 4.480 0.007 0.000 0.255 108 M C 0.020 176.316 176.300 -0.007 0.000 1.137 108 M CA 0.458 55.750 55.300 -0.012 0.000 1.086 108 M CB -0.289 32.299 32.600 -0.020 0.000 1.356 108 M HN -0.083 nan 8.290 nan 0.000 0.487 109 I N 3.521 124.089 120.570 -0.003 0.000 2.598 109 I HA 0.026 4.200 4.170 0.007 0.000 0.284 109 I C 0.213 176.334 176.117 0.007 0.000 1.140 109 I CA 0.098 61.399 61.300 0.002 0.000 1.420 109 I CB 0.282 38.287 38.000 0.008 0.000 1.387 109 I HN 0.166 nan 8.210 nan 0.000 0.553 110 K N 5.438 125.841 120.400 0.005 0.000 2.416 110 K HA 0.328 4.652 4.320 0.007 0.000 0.283 110 K C 0.552 177.159 176.600 0.012 0.000 1.037 110 K CA 0.137 56.428 56.287 0.007 0.000 0.995 110 K CB 0.467 32.970 32.500 0.005 0.000 0.938 110 K HN 0.973 nan 8.250 nan 0.000 0.475 111 G N 1.699 110.507 108.800 0.014 0.000 2.894 111 G HA2 -0.074 3.890 3.960 0.007 0.000 0.263 111 G HA3 -0.074 3.890 3.960 0.007 0.000 0.263 111 G C -0.161 174.754 174.900 0.025 0.000 1.013 111 G CA -0.374 44.736 45.100 0.018 0.000 1.226 111 G HN 0.715 nan 8.290 nan 0.000 0.563 112 A N 2.305 125.143 122.820 0.030 0.000 3.094 112 A HA 0.720 5.044 4.320 0.007 0.000 0.288 112 A C 1.213 178.831 177.584 0.056 0.000 1.519 112 A CA 0.610 52.669 52.037 0.036 0.000 1.227 112 A CB -0.194 18.823 19.000 0.028 0.000 1.175 112 A HN 1.925 nan 8.150 nan 0.000 0.568 113 T N -1.119 113.473 114.554 0.064 0.000 3.350 113 T HA 0.485 4.839 4.350 0.007 0.000 0.246 113 T C -2.611 172.154 174.700 0.108 0.000 1.284 113 T CA -1.325 60.836 62.100 0.102 0.000 1.329 113 T CB -0.088 68.827 68.868 0.078 0.000 1.033 113 T HN 0.247 nan 8.240 nan 0.000 0.632 114 P HA 0.518 nan 4.420 nan 0.000 0.275 114 P C 0.157 177.533 177.300 0.128 0.000 1.227 114 P CA -0.360 62.803 63.100 0.104 0.000 0.781 114 P CB 0.588 32.339 31.700 0.086 0.000 0.906 115 A N 3.751 126.657 122.820 0.144 0.000 2.507 115 A HA 0.231 4.555 4.320 0.007 0.000 0.235 115 A C 0.271 177.924 177.584 0.116 0.000 1.070 115 A CA 0.211 52.349 52.037 0.168 0.000 0.768 115 A CB 0.058 19.225 19.000 0.277 0.000 1.011 115 A HN 0.389 nan 8.150 nan 0.000 0.502 116 R N 0.734 121.293 120.500 0.098 0.000 2.637 116 R HA 0.550 4.894 4.340 0.007 0.000 0.291 116 R C -0.873 175.447 176.300 0.034 0.000 0.963 116 R CA -0.553 55.572 56.100 0.042 0.000 0.901 116 R CB 1.107 31.416 30.300 0.014 0.000 1.160 116 R HN 0.668 nan 8.270 nan 0.000 0.457 117 L N 3.241 124.454 121.223 -0.015 0.000 3.186 117 L HA 0.432 4.776 4.340 0.007 0.000 0.292 117 L C 0.087 176.962 176.870 0.010 0.000 1.303 117 L CA -0.209 54.620 54.840 -0.017 0.000 0.940 117 L CB 0.344 42.335 42.059 -0.113 0.000 1.358 117 L HN 0.439 nan 8.230 nan 0.000 0.581 118 I N 1.602 122.176 120.570 0.007 0.000 2.741 118 I HA 0.052 4.226 4.170 0.007 0.000 0.288 118 I C 0.868 177.001 176.117 0.027 0.000 1.192 118 I CA 0.448 61.753 61.300 0.007 0.000 1.426 118 I CB 0.603 38.599 38.000 -0.006 0.000 1.367 118 I HN 0.284 nan 8.210 nan 0.000 0.563 119 A N 7.988 130.826 122.820 0.030 0.000 2.355 119 A HA 0.828 5.152 4.320 0.007 0.000 0.324 119 A C -0.541 177.053 177.584 0.016 0.000 1.117 119 A CA -0.669 51.397 52.037 0.049 0.000 0.785 119 A CB 1.290 20.339 19.000 0.081 0.000 1.254 119 A HN 0.777 nan 8.150 nan 0.000 0.453 120 K N 1.196 121.598 120.400 0.003 0.000 2.527 120 K HA 0.684 5.008 4.320 0.007 0.000 0.260 120 K C -3.368 173.165 176.600 -0.112 0.000 0.937 120 K CA -1.896 54.353 56.287 -0.063 0.000 0.826 120 K CB 2.076 34.541 32.500 -0.058 0.000 1.359 120 K HN 0.283 nan 8.250 nan 0.000 0.434 121 P HA -0.005 nan 4.420 nan 0.000 0.271 121 P C 0.187 177.348 177.300 -0.231 0.000 1.216 121 P CA -0.579 62.225 63.100 -0.493 0.000 0.776 121 P CB 0.964 32.029 31.700 -1.059 0.000 0.881 122 V N -0.994 118.853 119.914 -0.111 0.000 3.392 122 V HA 0.794 4.918 4.120 0.007 0.000 0.294 122 V C 0.011 176.103 176.094 -0.004 0.000 1.561 122 V CA 0.228 62.505 62.300 -0.038 0.000 1.056 122 V CB -0.302 31.524 31.823 0.006 0.000 0.882 122 V HN 0.640 nan 8.190 nan 0.000 0.440 123 A N 1.017 123.839 122.820 0.002 0.000 2.522 123 A HA 0.527 4.851 4.320 0.007 0.000 0.291 123 A C 0.505 178.149 177.584 0.100 0.000 1.039 123 A CA -0.085 51.967 52.037 0.025 0.000 0.643 123 A CB 0.638 19.678 19.000 0.065 0.000 1.310 123 A HN 0.236 nan 8.150 nan 0.000 0.436 124 K N -0.056 120.373 120.400 0.049 0.000 2.218 124 K HA -0.172 4.152 4.320 0.007 0.000 0.205 124 K C 0.240 176.929 176.600 0.148 0.000 1.046 124 K CA 2.089 58.432 56.287 0.093 0.000 0.933 124 K CB -0.151 32.357 32.500 0.013 0.000 0.728 124 K HN 0.638 nan 8.250 nan 0.000 0.454 125 D N -0.048 120.447 120.400 0.159 0.000 2.535 125 D HA 0.297 4.941 4.640 0.007 0.000 0.229 125 D C -0.398 176.099 176.300 0.329 0.000 1.238 125 D CA -0.510 53.591 54.000 0.168 0.000 0.824 125 D CB 0.649 41.519 40.800 0.117 0.000 1.045 125 D HN 0.268 nan 8.370 nan 0.000 0.500 126 A N 0.577 123.627 122.820 0.383 0.000 2.574 126 A HA 0.679 5.003 4.320 0.007 0.000 0.297 126 A C -0.834 176.993 177.584 0.405 0.000 1.062 126 A CA -1.012 51.250 52.037 0.374 0.000 0.686 126 A CB 1.287 20.395 19.000 0.181 0.000 1.285 126 A HN 0.339 nan 8.150 nan 0.000 0.403 127 I N -1.853 118.948 120.570 0.385 0.000 2.846 127 I HA 0.792 4.965 4.170 0.007 0.000 0.307 127 I C -0.518 175.684 176.117 0.141 0.000 1.053 127 I CA -0.705 60.751 61.300 0.260 0.000 1.050 127 I CB 2.197 40.409 38.000 0.352 0.000 1.239 127 I HN 0.611 nan 8.210 nan 0.000 0.439 128 E N 3.694 123.947 120.200 0.088 0.000 2.166 128 E HA 0.498 4.852 4.350 0.007 0.000 0.275 128 E C -1.306 175.345 176.600 0.085 0.000 0.941 128 E CA -0.813 55.629 56.400 0.071 0.000 0.784 128 E CB 2.503 32.227 29.700 0.039 0.000 1.115 128 E HN 0.559 nan 8.360 nan 0.000 0.399 129 M N 2.859 122.529 119.600 0.115 0.000 2.243 129 M HA 0.237 4.721 4.480 0.007 0.000 0.324 129 M C -1.119 175.267 176.300 0.144 0.000 1.031 129 M CA -0.379 55.012 55.300 0.152 0.000 0.949 129 M CB 1.378 34.121 32.600 0.238 0.000 1.615 129 M HN 0.387 nan 8.290 nan 0.000 0.430 130 E N 3.575 123.816 120.200 0.069 0.000 2.113 130 E HA 0.166 4.519 4.350 0.007 0.000 0.273 130 E C -2.009 174.564 176.600 -0.045 0.000 0.924 130 E CA -0.593 55.807 56.400 -0.001 0.000 0.764 130 E CB 1.130 30.816 29.700 -0.023 0.000 1.104 130 E HN 0.624 nan 8.360 nan 0.000 0.406 131 Y N 5.326 125.395 120.300 -0.386 0.000 2.425 131 Y HA 0.371 4.925 4.550 0.006 0.000 0.347 131 Y C -1.464 174.286 175.900 -0.250 0.000 0.976 131 Y CA -0.787 57.002 58.100 -0.519 0.000 1.190 131 Y CB 0.553 38.244 38.460 -1.280 0.000 1.136 131 Y HN 0.190 nan 8.280 nan 0.000 0.517 132 V N 6.704 126.484 119.914 -0.224 0.000 2.487 132 V HA 0.746 4.870 4.120 0.007 0.000 0.298 132 V C -0.702 175.309 176.094 -0.137 0.000 1.028 132 V CA -0.155 62.016 62.300 -0.215 0.000 0.860 132 V CB 1.185 32.965 31.823 -0.072 0.000 0.991 132 V HN 0.897 nan 8.190 nan 0.000 0.427 133 S N 3.492 119.099 115.700 -0.154 0.000 2.627 133 S HA 0.447 4.921 4.470 0.007 0.000 0.268 133 S C -0.142 174.325 174.600 -0.221 0.000 1.130 133 S CA -0.961 57.192 58.200 -0.078 0.000 0.819 133 S CB 1.778 64.916 63.200 -0.105 0.000 1.100 133 S HN 0.490 nan 8.310 nan 0.000 0.465 134 K N 0.173 120.357 120.400 -0.360 0.000 2.305 134 K HA 0.163 4.487 4.320 0.007 0.000 0.199 134 K C 1.818 178.249 176.600 -0.281 0.000 1.047 134 K CA 0.350 56.355 56.287 -0.469 0.000 0.976 134 K CB -0.068 32.109 32.500 -0.539 0.000 0.765 134 K HN 0.472 nan 8.250 nan 0.000 0.474 135 R N 0.954 121.337 120.500 -0.194 0.000 2.161 135 R HA 0.021 4.365 4.340 0.007 0.000 0.213 135 R C 0.420 176.586 176.300 -0.223 0.000 1.055 135 R CA 0.274 56.277 56.100 -0.162 0.000 0.996 135 R CB 0.007 30.262 30.300 -0.075 0.000 0.901 135 R HN 0.012 nan 8.270 nan 0.000 0.456 136 K N 0.898 121.137 120.400 -0.268 0.000 3.150 136 K HA -0.176 4.148 4.320 0.007 0.000 0.267 136 K C -0.741 175.623 176.600 -0.394 0.000 1.028 136 K CA 0.409 56.410 56.287 -0.476 0.000 0.753 136 K CB -0.932 31.227 32.500 -0.567 0.000 1.288 136 K HN 0.202 nan 8.250 nan 0.000 0.473 137 M N 2.007 121.616 119.600 0.015 0.000 3.654 137 M HA 0.090 4.574 4.480 0.007 0.000 0.212 137 M C 0.642 177.109 176.300 0.278 0.000 1.354 137 M CA -0.264 54.999 55.300 -0.062 0.000 1.564 137 M CB -0.017 32.469 32.600 -0.190 0.000 1.056 137 M HN 0.230 nan 8.290 nan 0.000 0.608 138 Y N 0.284 120.697 120.300 0.188 0.000 2.097 138 Y HA -0.288 4.267 4.550 0.007 0.000 0.282 138 Y C 2.138 178.188 175.900 0.250 0.000 1.152 138 Y CA 0.502 58.762 58.100 0.268 0.000 1.136 138 Y CB -0.009 38.555 38.460 0.173 0.000 0.975 138 Y HN 0.524 nan 8.280 nan 0.000 0.498 139 D N -0.515 120.091 120.400 0.343 0.000 2.117 139 D HA -0.209 4.435 4.640 0.007 0.000 0.197 139 D C 1.797 178.285 176.300 0.314 0.000 0.987 139 D CA 1.328 55.503 54.000 0.291 0.000 0.829 139 D CB -0.401 40.568 40.800 0.280 0.000 0.961 139 D HN 0.335 nan 8.370 nan 0.000 0.460 140 Y N 1.113 121.507 120.300 0.156 0.000 2.128 140 Y HA -0.269 4.285 4.550 0.007 0.000 0.284 140 Y C 2.139 178.134 175.900 0.159 0.000 1.154 140 Y CA 1.186 59.382 58.100 0.160 0.000 1.149 140 Y CB -0.866 37.571 38.460 -0.037 0.000 0.976 140 Y HN -0.095 nan 8.280 nan 0.000 0.505 141 F N 0.318 120.204 119.950 -0.107 0.000 2.065 141 F HA -0.283 4.248 4.527 0.006 0.000 0.298 141 F C 2.033 177.769 175.800 -0.107 0.000 1.112 141 F CA 2.057 59.909 58.000 -0.246 0.000 1.212 141 F CB -0.867 37.976 39.000 -0.262 0.000 0.975 141 F HN 0.073 nan 8.300 nan 0.000 0.476 142 L N -0.059 121.091 121.223 -0.122 0.000 2.083 142 L HA -0.146 4.197 4.340 0.007 0.000 0.209 142 L C 2.799 179.589 176.870 -0.133 0.000 1.083 142 L CA 1.297 56.019 54.840 -0.198 0.000 0.752 142 L CB -1.553 40.511 42.059 0.009 0.000 0.899 142 L HN 0.388 nan 8.230 nan 0.000 0.433 143 G N 0.012 108.795 108.800 -0.028 0.000 2.422 143 G HA2 -0.193 3.771 3.960 0.007 0.000 0.218 143 G HA3 -0.193 3.771 3.960 0.007 0.000 0.218 143 G C 1.625 176.514 174.900 -0.018 0.000 1.146 143 G CA 0.449 45.563 45.100 0.023 0.000 0.769 143 G HN 0.234 nan 8.290 nan 0.000 0.547 144 L N 0.036 121.190 121.223 -0.115 0.000 2.093 144 L HA 0.031 4.375 4.340 0.007 0.000 0.208 144 L C 2.793 179.648 176.870 -0.024 0.000 1.085 144 L CA 0.523 55.325 54.840 -0.063 0.000 0.755 144 L CB -0.298 41.664 42.059 -0.161 0.000 0.904 144 L HN 0.189 nan 8.230 nan 0.000 0.435 145 I N -0.217 120.249 120.570 -0.172 0.000 2.179 145 I HA -0.280 3.894 4.170 0.007 0.000 0.242 145 I C 2.429 178.533 176.117 -0.021 0.000 1.088 145 I CA 1.419 62.640 61.300 -0.133 0.000 1.357 145 I CB -0.307 37.509 38.000 -0.308 0.000 1.051 145 I HN 0.265 nan 8.210 nan 0.000 0.409 146 E N 0.802 120.984 120.200 -0.030 0.000 2.077 146 E HA -0.179 4.175 4.350 0.007 0.000 0.193 146 E C 2.313 178.955 176.600 0.071 0.000 0.989 146 E CA 1.261 57.670 56.400 0.016 0.000 0.800 146 E CB -0.399 29.308 29.700 0.011 0.000 0.746 146 E HN 0.608 nan 8.360 nan 0.000 0.452 147 G N 0.557 109.412 108.800 0.091 0.000 2.422 147 G HA2 -0.257 3.707 3.960 0.007 0.000 0.218 147 G HA3 -0.257 3.707 3.960 0.007 0.000 0.218 147 G C 1.686 176.704 174.900 0.197 0.000 1.146 147 G CA 0.848 46.027 45.100 0.132 0.000 0.769 147 G HN 0.151 nan 8.290 nan 0.000 0.547 148 S N 0.394 116.236 115.700 0.236 0.000 2.368 148 S HA -0.120 4.354 4.470 0.007 0.000 0.224 148 S C 2.592 177.437 174.600 0.408 0.000 1.029 148 S CA 1.369 59.787 58.200 0.363 0.000 0.988 148 S CB -0.310 63.138 63.200 0.413 0.000 0.838 148 S HN 0.481 nan 8.310 nan 0.000 0.462 149 S N 1.467 117.316 115.700 0.248 0.000 2.370 149 S HA -0.153 4.321 4.470 0.007 0.000 0.226 149 S C 1.886 176.591 174.600 0.176 0.000 1.033 149 S CA 1.552 59.868 58.200 0.194 0.000 1.011 149 S CB -0.267 62.983 63.200 0.083 0.000 0.852 149 S HN 0.482 nan 8.310 nan 0.000 0.457 150 K N -0.715 119.772 120.400 0.145 0.000 2.057 150 K HA -0.081 4.243 4.320 0.007 0.000 0.206 150 K C 1.983 178.632 176.600 0.081 0.000 1.050 150 K CA 1.493 57.837 56.287 0.094 0.000 0.935 150 K CB -0.422 32.124 32.500 0.078 0.000 0.715 150 K HN 0.483 nan 8.250 nan 0.000 0.439 151 F N 0.436 120.373 119.950 -0.021 0.000 2.134 151 F HA -0.117 4.414 4.527 0.007 0.000 0.299 151 F C 1.345 177.019 175.800 -0.210 0.000 1.097 151 F CA 1.427 59.326 58.000 -0.169 0.000 1.264 151 F CB -0.164 38.653 39.000 -0.305 0.000 1.001 151 F HN -0.044 nan 8.300 nan 0.000 0.479 152 F N 0.972 120.930 119.950 0.012 0.000 2.811 152 F HA 0.133 4.664 4.527 0.007 0.000 0.301 152 F C 0.972 176.719 175.800 -0.090 0.000 1.151 152 F CA 0.316 58.276 58.000 -0.065 0.000 1.412 152 F CB -0.529 38.533 39.000 0.104 0.000 1.113 152 F HN -0.142 nan 8.300 nan 0.000 0.579 153 K N 1.007 121.428 120.400 0.035 0.000 3.012 153 K HA -0.254 4.070 4.320 0.007 0.000 0.259 153 K C -0.728 175.915 176.600 0.071 0.000 0.989 153 K CA 0.695 56.992 56.287 0.017 0.000 0.728 153 K CB -1.821 30.649 32.500 -0.049 0.000 1.260 153 K HN 0.462 nan 8.250 nan 0.000 0.480 154 E N 1.192 121.469 120.200 0.128 0.000 2.185 154 E HA 0.141 4.495 4.350 0.007 0.000 0.261 154 E C -0.662 175.996 176.600 0.097 0.000 0.879 154 E CA -0.590 55.886 56.400 0.125 0.000 0.756 154 E CB 1.591 31.399 29.700 0.179 0.000 1.152 154 E HN 0.178 nan 8.360 nan 0.000 0.416 155 E N 4.743 124.980 120.200 0.061 0.000 2.376 155 E HA 0.185 4.539 4.350 0.007 0.000 0.266 155 E C -0.441 176.152 176.600 -0.012 0.000 1.009 155 E CA -0.085 56.330 56.400 0.024 0.000 0.902 155 E CB 0.537 30.248 29.700 0.018 0.000 0.972 155 E HN 0.498 nan 8.360 nan 0.000 0.439 156 I N 0.283 120.812 120.570 -0.068 0.000 3.145 156 I HA 0.567 4.741 4.170 0.007 0.000 0.313 156 I C -0.689 175.354 176.117 -0.123 0.000 1.122 156 I CA -1.050 60.145 61.300 -0.175 0.000 0.987 156 I CB 2.200 40.009 38.000 -0.319 0.000 1.236 156 I HN 0.425 nan 8.210 nan 0.000 0.453 157 S N 2.153 117.769 115.700 -0.140 0.000 2.503 157 S HA 0.811 5.285 4.470 0.007 0.000 0.301 157 S C -0.886 173.649 174.600 -0.108 0.000 1.087 157 S CA -0.590 57.554 58.200 -0.092 0.000 1.042 157 S CB 1.916 65.082 63.200 -0.056 0.000 1.043 157 S HN 0.569 nan 8.310 nan 0.000 0.489 158 V N 2.808 122.676 119.914 -0.077 0.000 2.407 158 V HA 0.546 4.670 4.120 0.007 0.000 0.291 158 V C -0.227 175.845 176.094 -0.037 0.000 1.018 158 V CA -0.500 61.757 62.300 -0.071 0.000 0.842 158 V CB 1.161 32.936 31.823 -0.080 0.000 0.996 158 V HN 1.024 nan 8.190 nan 0.000 0.426 159 E N 3.844 124.029 120.200 -0.025 0.000 2.199 159 E HA 0.425 4.779 4.350 0.007 0.000 0.269 159 E C -0.656 175.945 176.600 0.001 0.000 0.899 159 E CA -0.665 55.729 56.400 -0.009 0.000 0.772 159 E CB 1.943 31.639 29.700 -0.006 0.000 1.155 159 E HN 0.768 nan 8.360 nan 0.000 0.408 160 E N 3.676 123.877 120.200 0.002 0.000 2.223 160 E HA 0.099 4.453 4.350 0.007 0.000 0.282 160 E C 0.201 176.799 176.600 -0.002 0.000 1.046 160 E CA -0.330 56.071 56.400 0.001 0.000 0.857 160 E CB 1.221 30.915 29.700 -0.010 0.000 1.055 160 E HN 0.477 nan 8.360 nan 0.000 0.409 161 V N 4.523 124.436 119.914 -0.001 0.000 2.379 161 V HA -0.046 4.078 4.120 0.007 0.000 0.243 161 V C 0.591 176.678 176.094 -0.012 0.000 1.035 161 V CA 1.696 63.995 62.300 -0.003 0.000 1.035 161 V CB -0.671 31.153 31.823 0.002 0.000 0.673 161 V HN 0.876 nan 8.190 nan 0.000 0.457 162 E N 0.103 120.287 120.200 -0.026 0.000 2.403 162 E HA 0.514 4.868 4.350 0.007 0.000 0.280 162 E C -1.073 175.487 176.600 -0.065 0.000 1.101 162 E CA -1.106 55.274 56.400 -0.034 0.000 0.856 162 E CB 1.478 31.164 29.700 -0.024 0.000 1.303 162 E HN 0.368 nan 8.360 nan 0.000 0.441 163 R N 0.395 120.859 120.500 -0.060 0.000 2.774 163 R HA 0.915 5.259 4.340 0.007 0.000 0.272 163 R C -0.758 175.532 176.300 -0.016 0.000 1.000 163 R CA -0.662 55.390 56.100 -0.079 0.000 0.906 163 R CB 2.257 32.483 30.300 -0.123 0.000 1.227 163 R HN 0.805 nan 8.270 nan 0.000 0.468 164 G N 0.488 109.296 108.800 0.013 0.000 2.547 164 G HA2 0.420 4.384 3.960 0.007 0.000 0.291 164 G HA3 0.420 4.384 3.960 0.007 0.000 0.291 164 G C -1.818 173.109 174.900 0.046 0.000 1.471 164 G CA -0.793 44.323 45.100 0.027 0.000 0.798 164 G HN 0.522 nan 8.290 nan 0.000 0.504 165 E N -0.097 120.124 120.200 0.035 0.000 2.293 165 E HA 0.614 4.968 4.350 0.007 0.000 0.270 165 E C -1.099 175.519 176.600 0.030 0.000 0.879 165 E CA -0.861 55.557 56.400 0.031 0.000 0.756 165 E CB 3.071 32.779 29.700 0.013 0.000 1.208 165 E HN 0.464 nan 8.360 nan 0.000 0.428 166 K N 2.323 122.754 120.400 0.051 0.000 2.580 166 K HA 0.099 4.423 4.320 0.007 0.000 0.258 166 K C -1.493 175.170 176.600 0.104 0.000 0.936 166 K CA -0.433 55.885 56.287 0.052 0.000 0.852 166 K CB 1.071 33.589 32.500 0.030 0.000 1.329 166 K HN 0.476 nan 8.250 nan 0.000 0.430 167 D N 2.795 123.244 120.400 0.082 0.000 2.751 167 D HA -0.197 4.447 4.640 0.007 0.000 0.233 167 D C 0.693 177.105 176.300 0.186 0.000 1.149 167 D CA 2.206 56.277 54.000 0.119 0.000 0.682 167 D CB -1.107 39.765 40.800 0.121 0.000 1.068 167 D HN 1.091 nan 8.370 nan 0.000 0.429 168 G N -1.499 107.340 108.800 0.064 0.000 2.225 168 G HA2 -0.339 3.625 3.960 0.007 0.000 0.254 168 G HA3 -0.339 3.625 3.960 0.007 0.000 0.254 168 G C 0.234 174.995 174.900 -0.232 0.000 0.988 168 G CA 0.210 45.257 45.100 -0.088 0.000 0.625 168 G HN 0.414 nan 8.290 nan 0.000 0.527 169 F N 1.924 121.833 119.950 -0.068 0.000 2.421 169 F HA 0.688 5.219 4.527 0.006 0.000 0.337 169 F C 0.724 176.464 175.800 -0.101 0.000 1.105 169 F CA -0.553 57.392 58.000 -0.092 0.000 1.049 169 F CB 2.148 41.097 39.000 -0.085 0.000 1.139 169 F HN 0.001 nan 8.300 nan 0.000 0.479 170 S N 3.144 118.840 115.700 -0.006 0.000 2.565 170 S HA 0.668 5.142 4.470 0.007 0.000 0.290 170 S C -0.445 174.121 174.600 -0.056 0.000 1.150 170 S CA -0.851 57.334 58.200 -0.025 0.000 1.058 170 S CB 1.335 64.469 63.200 -0.110 0.000 1.032 170 S HN 0.500 nan 8.310 nan 0.000 0.510 171 R N 1.303 121.796 120.500 -0.011 0.000 2.532 171 R HA 0.536 4.880 4.340 0.007 0.000 0.297 171 R C -1.746 174.467 176.300 -0.145 0.000 0.984 171 R CA -0.798 55.240 56.100 -0.103 0.000 0.884 171 R CB 1.633 31.890 30.300 -0.072 0.000 1.182 171 R HN 0.374 nan 8.270 nan 0.000 0.442 172 L N 2.916 123.982 121.223 -0.262 0.000 2.372 172 L HA 0.415 4.759 4.340 0.007 0.000 0.273 172 L C -1.005 175.769 176.870 -0.159 0.000 0.989 172 L CA -0.281 54.358 54.840 -0.336 0.000 0.841 172 L CB 1.372 43.048 42.059 -0.639 0.000 1.225 172 L HN 0.466 nan 8.230 nan 0.000 0.414 173 K N 5.047 125.396 120.400 -0.084 0.000 2.265 173 K HA 0.719 5.043 4.320 0.007 0.000 0.267 173 K C -1.124 175.498 176.600 0.036 0.000 0.994 173 K CA -0.669 55.615 56.287 -0.006 0.000 0.860 173 K CB 1.353 33.844 32.500 -0.016 0.000 1.099 173 K HN 0.552 nan 8.250 nan 0.000 0.448 174 V N 1.028 121.005 119.914 0.104 0.000 2.864 174 V HA 0.631 4.755 4.120 0.007 0.000 0.314 174 V C -0.835 175.296 176.094 0.061 0.000 1.073 174 V CA -1.190 61.161 62.300 0.085 0.000 0.956 174 V CB 1.717 33.612 31.823 0.120 0.000 1.023 174 V HN 0.842 nan 8.190 nan 0.000 0.435 175 R N 2.561 123.078 120.500 0.029 0.000 2.295 175 R HA 0.711 5.055 4.340 0.007 0.000 0.324 175 R C -1.320 174.972 176.300 -0.014 0.000 0.968 175 R CA -0.670 55.443 56.100 0.022 0.000 0.837 175 R CB 1.234 31.546 30.300 0.020 0.000 1.133 175 R HN 0.886 nan 8.270 nan 0.000 0.450 176 I N 4.550 125.103 120.570 -0.027 0.000 2.355 176 I HA 0.278 4.452 4.170 0.007 0.000 0.288 176 I C -0.157 175.823 176.117 -0.228 0.000 0.999 176 I CA -0.515 60.689 61.300 -0.161 0.000 1.163 176 I CB 1.646 39.524 38.000 -0.202 0.000 1.316 176 I HN 0.387 nan 8.210 nan 0.000 0.454 177 K N 6.880 127.127 120.400 -0.254 0.000 2.235 177 K HA 0.541 4.865 4.320 0.007 0.000 0.266 177 K C -1.123 175.313 176.600 -0.272 0.000 0.980 177 K CA -0.476 55.725 56.287 -0.145 0.000 0.849 177 K CB 1.041 33.518 32.500 -0.039 0.000 1.098 177 K HN 0.268 nan 8.250 nan 0.000 0.445 178 F N 2.282 122.231 119.950 -0.001 0.000 2.380 178 F HA 0.226 4.756 4.527 0.005 0.000 0.321 178 F C 1.572 177.360 175.800 -0.020 0.000 1.103 178 F CA -0.694 57.292 58.000 -0.023 0.000 1.067 178 F CB 0.716 39.678 39.000 -0.064 0.000 1.265 178 F HN 0.506 nan 8.300 nan 0.000 0.517 179 K N 0.963 121.462 120.400 0.165 0.000 2.148 179 K HA -0.091 4.232 4.320 0.007 0.000 0.204 179 K C -0.631 176.008 176.600 0.065 0.000 1.050 179 K CA 1.232 57.568 56.287 0.081 0.000 0.942 179 K CB -0.393 32.144 32.500 0.061 0.000 0.724 179 K HN 0.825 nan 8.250 nan 0.000 0.446 180 N N -2.150 116.590 118.700 0.066 0.000 2.853 180 N HA 0.394 5.138 4.740 0.007 0.000 0.258 180 N C -3.002 172.507 175.510 -0.003 0.000 1.444 180 N CA -2.024 51.042 53.050 0.027 0.000 0.837 180 N CB 0.544 39.035 38.487 0.006 0.000 1.489 180 N HN -0.327 nan 8.380 nan 0.000 0.529 181 P HA -0.035 nan 4.420 nan 0.000 0.263 181 P C 0.404 177.600 177.300 -0.174 0.000 1.175 181 P CA -0.177 62.886 63.100 -0.061 0.000 0.761 181 P CB 0.538 32.216 31.700 -0.035 0.000 0.794 182 V N -0.827 118.887 119.914 -0.332 0.000 3.485 182 V HA 0.403 4.527 4.120 0.007 0.000 0.280 182 V C -0.085 175.580 176.094 -0.715 0.000 1.495 182 V CA 0.253 62.185 62.300 -0.613 0.000 1.018 182 V CB -0.548 30.658 31.823 -1.029 0.000 0.818 182 V HN 0.133 nan 8.190 nan 0.000 0.436 183 F N 1.990 121.853 119.950 -0.146 0.000 2.598 183 F HA 0.849 5.380 4.527 0.005 0.000 0.327 183 F C 0.080 175.794 175.800 -0.143 0.000 1.057 183 F CA -1.033 56.880 58.000 -0.145 0.000 0.957 183 F CB 1.820 40.720 39.000 -0.167 0.000 1.278 183 F HN 0.293 nan 8.300 nan 0.000 0.484 184 E N -0.074 120.176 120.200 0.084 0.000 2.383 184 E HA 0.395 4.748 4.350 0.007 0.000 0.275 184 E C -2.044 174.547 176.600 -0.015 0.000 0.918 184 E CA -0.967 55.431 56.400 -0.003 0.000 0.764 184 E CB 1.595 31.315 29.700 0.033 0.000 1.252 184 E HN 0.415 nan 8.360 nan 0.000 0.449 185 Y N 1.439 121.765 120.300 0.045 0.000 2.511 185 Y HA 0.220 4.772 4.550 0.004 0.000 0.332 185 Y C 0.274 176.184 175.900 0.017 0.000 1.177 185 Y CA 0.252 58.365 58.100 0.021 0.000 1.422 185 Y CB 0.684 39.152 38.460 0.013 0.000 1.271 185 Y HN 0.263 nan 8.280 nan 0.000 0.550 186 K N 2.035 122.553 120.400 0.197 0.000 2.426 186 K HA 0.246 4.570 4.320 0.007 0.000 0.251 186 K C -0.923 175.726 176.600 0.081 0.000 0.941 186 K CA -1.562 54.790 56.287 0.108 0.000 0.808 186 K CB 2.120 34.663 32.500 0.071 0.000 1.265 186 K HN 0.404 nan 8.250 nan 0.000 0.432 187 K N 2.560 122.989 120.400 0.048 0.000 2.466 187 K HA -0.076 4.248 4.320 0.007 0.000 0.278 187 K C 0.316 176.931 176.600 0.024 0.000 1.048 187 K CA 0.332 56.634 56.287 0.025 0.000 1.088 187 K CB -0.061 32.448 32.500 0.015 0.000 0.884 187 K HN 0.600 nan 8.250 nan 0.000 0.478 188 N N 0.000 118.711 118.700 0.018 0.000 1.763 188 N HA 0.000 4.744 4.740 0.007 0.000 0.220 188 N CA 0.000 53.058 53.050 0.013 0.000 0.885 188 N CB 0.000 38.493 38.487 0.011 0.000 1.341 188 N HN 0.000 nan 8.380 nan 0.000 0.667