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 1s7f_1_A DATA FIRST_RESID -7 DATA SEQUENCE GLVPRGSHMV EIIPVSTTLE LRAADESHVP ALHQLVLKNK AWLQQSLDWP DATA SEQUENCE XXXTSQEETR KHVQGNILLH QRGYAKMYLI FCQNEMAGVL SFNAIEPINK DATA SEQUENCE AAYIGYWLDE SFQGQGIMSQ SLQALMTHYA RRGDIRRFVI KCRVDNQASN DATA SEQUENCE AVARRNHFTL EGCMKQAEYL NGDYHDVNMY ARII 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 -7 G HA2 0.000 nan 3.960 nan 0.000 0.244 -7 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 -7 G C 0.000 174.920 174.900 0.034 0.000 0.946 -7 G CA 0.000 45.121 45.100 0.035 0.000 0.502 -6 L N -0.017 121.223 121.223 0.029 0.000 2.461 -6 L HA 0.574 4.914 4.340 -0.000 0.000 0.259 -6 L C 0.261 177.139 176.870 0.014 0.000 1.248 -6 L CA -0.173 54.681 54.840 0.024 0.000 0.823 -6 L CB 1.130 43.200 42.059 0.018 0.000 1.111 -6 L HN -0.025 nan 8.230 nan 0.000 0.516 -5 V N 0.971 120.890 119.914 0.008 0.000 2.817 -5 V HA 0.307 4.427 4.120 -0.000 0.000 0.303 -5 V C -2.339 173.751 176.094 -0.008 0.000 1.151 -5 V CA -1.236 61.063 62.300 -0.002 0.000 0.929 -5 V CB 2.849 34.669 31.823 -0.004 0.000 1.030 -5 V HN 0.601 nan 8.190 nan 0.000 0.427 -4 P HA 0.265 nan 4.420 nan 0.000 0.267 -4 P C -1.091 176.195 177.300 -0.023 0.000 1.209 -4 P CA -0.228 62.862 63.100 -0.016 0.000 0.763 -4 P CB 0.462 32.150 31.700 -0.020 0.000 0.816 -3 R N 2.859 123.349 120.500 -0.017 0.000 2.680 -3 R HA 0.487 4.827 4.340 -0.000 0.000 0.278 -3 R C 0.790 177.097 176.300 0.012 0.000 1.582 -3 R CA -0.036 56.044 56.100 -0.034 0.000 1.177 -3 R CB 0.887 31.137 30.300 -0.083 0.000 1.232 -3 R HN 0.907 nan 8.270 nan 0.000 0.528 -2 G N 1.130 109.931 108.800 0.001 0.000 2.601 -2 G HA2 -0.354 3.606 3.960 -0.000 0.000 0.252 -2 G HA3 -0.354 3.606 3.960 -0.000 0.000 0.252 -2 G C 0.789 175.653 174.900 -0.061 0.000 1.294 -2 G CA 0.191 45.295 45.100 0.006 0.000 0.912 -2 G HN 0.383 nan 8.290 nan 0.000 0.574 -1 S N 0.062 115.659 115.700 -0.173 0.000 2.507 -1 S HA 0.005 4.475 4.470 -0.000 0.000 0.235 -1 S C 0.987 175.350 174.600 -0.396 0.000 0.988 -1 S CA 1.151 59.170 58.200 -0.301 0.000 0.944 -1 S CB -0.407 62.556 63.200 -0.396 0.000 0.762 -1 S HN 0.551 nan 8.310 nan 0.000 0.526 0 H N 0.605 119.641 119.070 -0.055 0.000 2.580 0 H HA 0.233 4.789 4.556 -0.000 0.000 0.322 0 H C -0.334 174.959 175.328 -0.058 0.000 1.082 0 H CA -0.041 55.966 56.048 -0.068 0.000 1.383 0 H CB 0.776 30.477 29.762 -0.101 0.000 1.450 0 H HN 0.240 nan 8.280 nan 0.000 0.505 1 M N 4.438 124.068 119.600 0.051 0.000 2.435 1 M HA 0.176 4.656 4.480 -0.000 0.000 0.344 1 M C -0.990 175.326 176.300 0.027 0.000 1.329 1 M CA -0.391 54.921 55.300 0.020 0.000 1.320 1 M CB -0.244 32.359 32.600 0.005 0.000 1.309 1 M HN 0.218 nan 8.290 nan 0.000 0.451 2 V N 3.053 122.979 119.914 0.020 0.000 2.863 2 V HA 0.291 4.411 4.120 -0.000 0.000 0.307 2 V C 0.077 176.187 176.094 0.027 0.000 1.061 2 V CA -0.713 61.597 62.300 0.018 0.000 1.024 2 V CB 1.836 33.664 31.823 0.009 0.000 1.049 2 V HN 0.630 nan 8.190 nan 0.000 0.471 3 E N 3.781 124.010 120.200 0.048 0.000 2.146 3 E HA 0.506 4.856 4.350 -0.000 0.000 0.282 3 E C -0.978 175.689 176.600 0.112 0.000 0.989 3 E CA -0.425 56.030 56.400 0.092 0.000 0.799 3 E CB 1.103 30.889 29.700 0.144 0.000 1.088 3 E HN 0.646 nan 8.360 nan 0.000 0.397 4 I N 1.654 122.257 120.570 0.056 0.000 2.785 4 I HA 0.557 4.727 4.170 -0.000 0.000 0.302 4 I C -1.064 174.994 176.117 -0.100 0.000 1.069 4 I CA -1.134 60.169 61.300 0.005 0.000 1.045 4 I CB 1.929 39.912 38.000 -0.028 0.000 1.236 4 I HN 0.402 nan 8.210 nan 0.000 0.429 5 I N 4.742 125.188 120.570 -0.206 0.000 2.410 5 I HA 0.447 4.617 4.170 -0.000 0.000 0.286 5 I C -2.384 173.611 176.117 -0.204 0.000 1.009 5 I CA -2.062 59.028 61.300 -0.351 0.000 1.111 5 I CB 1.851 39.474 38.000 -0.628 0.000 1.262 5 I HN 0.358 nan 8.210 nan 0.000 0.443 6 P HA 0.053 nan 4.420 nan 0.000 0.269 6 P C 0.286 177.535 177.300 -0.086 0.000 1.209 6 P CA 0.053 63.104 63.100 -0.081 0.000 0.776 6 P CB 1.291 32.961 31.700 -0.049 0.000 0.876 7 V N 0.363 120.238 119.914 -0.065 0.000 3.058 7 V HA 0.136 4.256 4.120 -0.000 0.000 0.233 7 V C 0.776 176.846 176.094 -0.039 0.000 1.255 7 V CA 1.344 63.607 62.300 -0.062 0.000 1.267 7 V CB 0.384 32.164 31.823 -0.071 0.000 1.049 7 V HN 0.770 nan 8.190 nan 0.000 0.486 8 S N -1.073 114.611 115.700 -0.027 0.000 2.724 8 S HA 0.164 4.634 4.470 -0.000 0.000 0.278 8 S C 0.828 175.422 174.600 -0.009 0.000 1.190 8 S CA 0.451 58.642 58.200 -0.016 0.000 0.860 8 S CB 1.020 64.213 63.200 -0.012 0.000 1.206 8 S HN 0.346 nan 8.310 nan 0.000 0.507 9 T N -1.016 113.536 114.554 -0.003 0.000 2.962 9 T HA 0.020 4.370 4.350 -0.000 0.000 0.270 9 T C 1.519 176.224 174.700 0.009 0.000 1.088 9 T CA 1.838 63.939 62.100 0.002 0.000 1.127 9 T CB -1.147 67.723 68.868 0.004 0.000 0.883 9 T HN 1.058 nan 8.240 nan 0.000 0.493 10 T N -1.200 113.361 114.554 0.013 0.000 2.985 10 T HA 0.494 4.844 4.350 -0.000 0.000 0.254 10 T C 0.327 175.045 174.700 0.030 0.000 1.021 10 T CA -0.528 61.588 62.100 0.027 0.000 0.957 10 T CB -0.060 68.830 68.868 0.036 0.000 1.047 10 T HN 0.316 nan 8.240 nan 0.000 0.511 11 L N 1.989 123.218 121.223 0.011 0.000 2.342 11 L HA 0.762 5.102 4.340 -0.000 0.000 0.271 11 L C -0.725 176.138 176.870 -0.011 0.000 1.008 11 L CA -0.948 53.892 54.840 -0.000 0.000 0.818 11 L CB 2.059 44.105 42.059 -0.021 0.000 1.296 11 L HN 0.406 nan 8.230 nan 0.000 0.427 12 E N 2.783 122.982 120.200 -0.001 0.000 2.388 12 E HA 0.510 4.860 4.350 -0.000 0.000 0.280 12 E C -1.888 174.712 176.600 0.000 0.000 1.019 12 E CA -0.944 55.443 56.400 -0.022 0.000 0.806 12 E CB 1.803 31.489 29.700 -0.022 0.000 1.246 12 E HN 0.396 nan 8.360 nan 0.000 0.443 13 L N 1.934 123.121 121.223 -0.059 0.000 2.307 13 L HA 0.608 4.948 4.340 -0.000 0.000 0.282 13 L C 0.063 176.971 176.870 0.064 0.000 1.051 13 L CA -0.805 54.018 54.840 -0.029 0.000 0.804 13 L CB 1.093 43.002 42.059 -0.249 0.000 1.197 13 L HN 0.452 nan 8.230 nan 0.000 0.431 14 R N 2.271 122.883 120.500 0.187 0.000 2.534 14 R HA 0.622 4.962 4.340 -0.000 0.000 0.301 14 R C -0.568 175.892 176.300 0.266 0.000 0.961 14 R CA -0.855 55.343 56.100 0.164 0.000 0.871 14 R CB 2.030 32.319 30.300 -0.018 0.000 1.170 14 R HN 0.714 nan 8.270 nan 0.000 0.446 15 A N 2.218 125.179 122.820 0.235 0.000 2.520 15 A HA 0.375 4.695 4.320 -0.000 0.000 0.245 15 A C 0.530 178.119 177.584 0.008 0.000 1.072 15 A CA -0.082 51.927 52.037 -0.046 0.000 0.761 15 A CB 0.132 18.931 19.000 -0.334 0.000 1.004 15 A HN 0.851 nan 8.150 nan 0.000 0.499 16 A N 2.611 125.420 122.820 -0.018 0.000 2.565 16 A HA 0.409 4.729 4.320 -0.000 0.000 0.237 16 A C 0.178 177.824 177.584 0.103 0.000 1.053 16 A CA 0.798 52.929 52.037 0.157 0.000 0.755 16 A CB -0.112 18.938 19.000 0.084 0.000 0.980 16 A HN 0.960 nan 8.150 nan 0.000 0.506 17 D N 0.236 120.762 120.400 0.210 0.000 2.547 17 D HA 0.311 4.951 4.640 -0.000 0.000 0.231 17 D C 0.826 177.036 176.300 -0.150 0.000 1.099 17 D CA -0.534 53.395 54.000 -0.118 0.000 0.901 17 D CB 1.109 41.692 40.800 -0.361 0.000 1.478 17 D HN 0.522 nan 8.370 nan 0.000 0.471 18 E N 0.144 120.264 120.200 -0.134 0.000 2.209 18 E HA -0.175 4.175 4.350 -0.000 0.000 0.196 18 E C 1.579 178.099 176.600 -0.134 0.000 0.993 18 E CA 1.237 57.586 56.400 -0.085 0.000 0.819 18 E CB 0.055 29.723 29.700 -0.053 0.000 0.745 18 E HN 0.537 nan 8.360 nan 0.000 0.477 19 S N -0.448 115.055 115.700 -0.327 0.000 2.442 19 S HA -0.175 4.295 4.470 -0.000 0.000 0.236 19 S C 1.404 175.855 174.600 -0.248 0.000 1.007 19 S CA 1.105 59.076 58.200 -0.382 0.000 0.965 19 S CB -0.510 62.150 63.200 -0.900 0.000 0.773 19 S HN 0.439 nan 8.310 nan 0.000 0.504 20 H N -0.005 119.039 119.070 -0.044 0.000 2.548 20 H HA 0.261 4.817 4.556 -0.000 0.000 0.268 20 H C 1.890 177.263 175.328 0.075 0.000 0.975 20 H CA 0.488 56.565 56.048 0.047 0.000 1.195 20 H CB 0.061 29.877 29.762 0.090 0.000 1.397 20 H HN 0.229 nan 8.280 nan 0.000 0.572 21 V N 1.547 121.554 119.914 0.155 0.000 2.287 21 V HA -0.210 3.910 4.120 -0.000 0.000 0.248 21 V C -0.541 175.654 176.094 0.168 0.000 1.053 21 V CA 1.986 64.384 62.300 0.163 0.000 1.027 21 V CB -1.038 30.851 31.823 0.110 0.000 0.646 21 V HN 0.392 nan 8.190 nan 0.000 0.447 22 P HA -0.158 nan 4.420 nan 0.000 0.213 22 P C 1.732 179.120 177.300 0.146 0.000 1.170 22 P CA 2.154 65.334 63.100 0.133 0.000 0.898 22 P CB -0.217 31.538 31.700 0.092 0.000 0.787 23 A N -0.765 122.131 122.820 0.127 0.000 1.902 23 A HA -0.181 4.139 4.320 -0.000 0.000 0.217 23 A C 2.162 179.783 177.584 0.063 0.000 1.181 23 A CA 1.525 53.619 52.037 0.094 0.000 0.623 23 A CB -1.729 17.335 19.000 0.107 0.000 0.818 23 A HN 0.161 nan 8.150 nan 0.000 0.443 24 L N -0.833 120.449 121.223 0.098 0.000 2.083 24 L HA -0.163 4.177 4.340 -0.000 0.000 0.209 24 L C 2.293 179.192 176.870 0.048 0.000 1.083 24 L CA 2.789 57.669 54.840 0.067 0.000 0.752 24 L CB -0.840 41.310 42.059 0.152 0.000 0.899 24 L HN 0.617 nan 8.230 nan 0.000 0.433 25 H N -1.105 117.986 119.070 0.036 0.000 2.353 25 H HA -0.143 4.413 4.556 -0.000 0.000 0.300 25 H C 2.131 177.431 175.328 -0.047 0.000 1.090 25 H CA 1.963 58.015 56.048 0.007 0.000 1.327 25 H CB 0.112 29.902 29.762 0.048 0.000 1.383 25 H HN 0.358 nan 8.280 nan 0.000 0.508 26 Q N -0.147 119.579 119.800 -0.123 0.000 2.084 26 Q HA -0.096 4.244 4.340 -0.000 0.000 0.202 26 Q C 2.529 178.436 176.000 -0.154 0.000 0.978 26 Q CA 0.934 56.649 55.803 -0.146 0.000 0.844 26 Q CB -0.685 28.039 28.738 -0.024 0.000 0.898 26 Q HN 0.405 nan 8.270 nan 0.000 0.426 27 L N 0.000 121.167 121.223 -0.094 0.000 2.079 27 L HA -0.144 4.196 4.340 -0.000 0.000 0.210 27 L C 2.257 179.039 176.870 -0.147 0.000 1.081 27 L CA 1.211 56.026 54.840 -0.041 0.000 0.752 27 L CB -0.562 41.514 42.059 0.029 0.000 0.896 27 L HN -0.017 nan 8.230 nan 0.000 0.433 28 V N -1.247 118.473 119.914 -0.324 0.000 2.427 28 V HA -0.251 3.869 4.120 -0.000 0.000 0.248 28 V C 2.396 178.148 176.094 -0.571 0.000 1.051 28 V CA 1.044 62.944 62.300 -0.665 0.000 1.048 28 V CB -0.419 30.849 31.823 -0.926 0.000 0.666 28 V HN 0.278 nan 8.190 nan 0.000 0.456 29 L N 0.109 121.050 121.223 -0.471 0.000 1.989 29 L HA -0.183 4.157 4.340 -0.000 0.000 0.211 29 L C 2.397 179.110 176.870 -0.263 0.000 1.071 29 L CA 1.861 56.487 54.840 -0.356 0.000 0.749 29 L CB -1.100 40.769 42.059 -0.317 0.000 0.890 29 L HN 0.285 nan 8.230 nan 0.000 0.431 30 K N -0.612 119.668 120.400 -0.200 0.000 2.173 30 K HA -0.167 4.153 4.320 -0.000 0.000 0.207 30 K C 1.191 177.723 176.600 -0.113 0.000 1.046 30 K CA 1.470 57.692 56.287 -0.109 0.000 0.929 30 K CB -0.176 32.307 32.500 -0.029 0.000 0.720 30 K HN 0.438 nan 8.250 nan 0.000 0.453 31 N N 0.529 119.060 118.700 -0.280 0.000 2.187 31 N HA 0.001 4.741 4.740 -0.000 0.000 0.212 31 N C 0.938 175.927 175.510 -0.869 0.000 1.152 31 N CA 0.097 52.864 53.050 -0.472 0.000 0.872 31 N CB 0.698 38.820 38.487 -0.610 0.000 1.025 31 N HN 0.284 nan 8.380 nan 0.000 0.514 32 K N 1.165 121.210 120.400 -0.591 0.000 2.089 32 K HA -0.130 4.190 4.320 -0.000 0.000 0.210 32 K C 1.994 178.335 176.600 -0.431 0.000 1.048 32 K CA 1.673 57.638 56.287 -0.538 0.000 0.926 32 K CB -0.317 31.976 32.500 -0.345 0.000 0.714 32 K HN -0.040 nan 8.250 nan 0.000 0.448 33 A N 2.253 124.908 122.820 -0.275 0.000 1.903 33 A HA -0.180 4.140 4.320 -0.000 0.000 0.219 33 A C 2.141 179.688 177.584 -0.062 0.000 1.191 33 A CA 1.841 53.810 52.037 -0.113 0.000 0.638 33 A CB -1.183 17.821 19.000 0.007 0.000 0.823 33 A HN 0.818 nan 8.150 nan 0.000 0.451 34 W N -1.190 120.029 121.300 -0.136 0.000 2.762 34 W HA 0.238 4.897 4.660 -0.000 0.000 0.265 34 W C 1.385 177.803 176.519 -0.169 0.000 1.263 34 W CA 0.283 57.551 57.345 -0.127 0.000 1.411 34 W CB -0.908 28.494 29.460 -0.096 0.000 1.065 34 W HN 0.205 nan 8.180 nan 0.000 0.609 35 L N 1.594 122.243 121.223 -0.957 0.000 2.042 35 L HA -0.250 4.090 4.340 -0.000 0.000 0.210 35 L C 2.842 179.493 176.870 -0.366 0.000 1.076 35 L CA 1.861 56.180 54.840 -0.870 0.000 0.749 35 L CB -0.870 40.453 42.059 -1.226 0.000 0.893 35 L HN 0.026 nan 8.230 nan 0.000 0.432 36 Q N -0.653 118.972 119.800 -0.290 0.000 2.368 36 Q HA -0.203 4.137 4.340 -0.000 0.000 0.210 36 Q C 1.811 177.738 176.000 -0.122 0.000 0.982 36 Q CA 0.848 56.554 55.803 -0.163 0.000 0.884 36 Q CB 0.085 28.740 28.738 -0.139 0.000 0.933 36 Q HN 0.470 nan 8.270 nan 0.000 0.460 37 Q N -0.307 119.436 119.800 -0.095 0.000 2.403 37 Q HA 0.058 4.398 4.340 -0.000 0.000 0.203 37 Q C 0.491 176.432 176.000 -0.099 0.000 0.932 37 Q CA 0.242 55.993 55.803 -0.086 0.000 0.945 37 Q CB 0.793 29.519 28.738 -0.021 0.000 1.045 37 Q HN 0.234 nan 8.270 nan 0.000 0.511 38 S N -1.589 114.064 115.700 -0.078 0.000 2.638 38 S HA 0.475 4.944 4.470 -0.000 0.000 0.302 38 S C 0.732 175.293 174.600 -0.065 0.000 1.096 38 S CA -0.743 57.423 58.200 -0.057 0.000 0.953 38 S CB 1.071 64.280 63.200 0.014 0.000 1.107 38 S HN 0.123 nan 8.310 nan 0.000 0.503 39 L N 0.386 121.583 121.223 -0.044 0.000 2.552 39 L HA 0.109 4.449 4.340 -0.000 0.000 0.227 39 L C 0.868 177.740 176.870 0.004 0.000 1.146 39 L CA 0.515 55.341 54.840 -0.024 0.000 0.858 39 L CB -0.461 41.595 42.059 -0.005 0.000 0.969 39 L HN 0.692 nan 8.230 nan 0.000 0.451 40 D N -0.498 119.919 120.400 0.028 0.000 2.323 40 D HA -0.059 4.581 4.640 -0.000 0.000 0.239 40 D C -0.211 176.219 176.300 0.217 0.000 1.129 40 D CA 0.459 54.540 54.000 0.135 0.000 0.865 40 D CB 0.307 41.239 40.800 0.219 0.000 0.913 40 D HN 0.282 nan 8.370 nan 0.000 0.517 41 W N 2.042 123.256 121.300 -0.144 0.000 4.160 41 W HA 0.105 4.765 4.660 -0.000 0.000 0.293 41 W C -2.711 173.666 176.519 -0.237 0.000 1.210 41 W CA -1.140 56.076 57.345 -0.215 0.000 1.365 41 W CB 0.053 29.266 29.460 -0.411 0.000 1.114 41 W HN -0.192 nan 8.180 nan 0.000 0.434 47 S N 1.756 117.517 115.700 0.102 0.000 2.606 47 S HA 0.242 4.712 4.470 -0.000 0.000 0.257 47 S C 1.102 175.575 174.600 -0.213 0.000 1.327 47 S CA -0.088 58.119 58.200 0.012 0.000 0.984 47 S CB 0.630 63.813 63.200 -0.027 0.000 0.941 47 S HN 0.630 nan 8.310 nan 0.000 0.576 48 Q N -0.145 119.296 119.800 -0.599 0.000 2.224 48 Q HA -0.131 4.209 4.340 -0.000 0.000 0.203 48 Q C 1.373 177.216 176.000 -0.263 0.000 0.970 48 Q CA 1.123 56.406 55.803 -0.867 0.000 0.865 48 Q CB -0.071 28.278 28.738 -0.649 0.000 0.922 48 Q HN 0.726 nan 8.270 nan 0.000 0.445 49 E N 0.554 120.670 120.200 -0.140 0.000 2.208 49 E HA -0.141 4.209 4.350 -0.000 0.000 0.193 49 E C 1.736 178.334 176.600 -0.003 0.000 0.988 49 E CA 0.722 57.093 56.400 -0.048 0.000 0.828 49 E CB 0.108 29.789 29.700 -0.032 0.000 0.763 49 E HN 0.475 nan 8.360 nan 0.000 0.478 50 E N 0.265 120.469 120.200 0.007 0.000 2.046 50 E HA -0.079 4.270 4.350 -0.000 0.000 0.190 50 E C 2.072 178.741 176.600 0.116 0.000 0.982 50 E CA 1.030 57.461 56.400 0.052 0.000 0.800 50 E CB -0.279 29.459 29.700 0.063 0.000 0.756 50 E HN 0.161 nan 8.360 nan 0.000 0.449 51 T N 1.470 116.132 114.554 0.180 0.000 2.684 51 T HA -0.183 4.167 4.350 -0.000 0.000 0.267 51 T C 1.939 176.789 174.700 0.251 0.000 1.036 51 T CA 1.486 63.792 62.100 0.344 0.000 1.148 51 T CB -0.171 68.957 68.868 0.432 0.000 0.863 51 T HN 0.141 nan 8.240 nan 0.000 0.436 52 R N 1.089 121.667 120.500 0.130 0.000 2.091 52 R HA -0.120 4.220 4.340 -0.000 0.000 0.238 52 R C 2.486 178.838 176.300 0.087 0.000 1.136 52 R CA 1.740 57.897 56.100 0.094 0.000 0.959 52 R CB -0.184 30.139 30.300 0.039 0.000 0.856 52 R HN 0.308 nan 8.270 nan 0.000 0.437 53 K N -0.633 119.814 120.400 0.078 0.000 2.032 53 K HA -0.273 4.047 4.320 -0.000 0.000 0.209 53 K C 2.114 178.761 176.600 0.077 0.000 1.048 53 K CA 2.135 58.459 56.287 0.062 0.000 0.927 53 K CB -0.350 32.179 32.500 0.049 0.000 0.712 53 K HN 0.308 nan 8.250 nan 0.000 0.441 54 H N 0.341 119.403 119.070 -0.013 0.000 2.319 54 H HA -0.086 4.470 4.556 -0.000 0.000 0.299 54 H C 1.825 177.142 175.328 -0.019 0.000 1.092 54 H CA 2.087 58.093 56.048 -0.069 0.000 1.302 54 H CB -0.254 29.398 29.762 -0.183 0.000 1.373 54 H HN 0.025 nan 8.280 nan 0.000 0.497 55 V N 0.725 120.659 119.914 0.035 0.000 2.295 55 V HA -0.279 3.841 4.120 -0.000 0.000 0.246 55 V C 2.409 178.480 176.094 -0.039 0.000 1.049 55 V CA 2.231 64.528 62.300 -0.004 0.000 1.024 55 V CB -0.580 31.324 31.823 0.135 0.000 0.648 55 V HN 0.526 nan 8.190 nan 0.000 0.447 56 Q N -0.050 119.746 119.800 -0.007 0.000 2.084 56 Q HA -0.147 4.193 4.340 -0.000 0.000 0.202 56 Q C 2.404 178.386 176.000 -0.030 0.000 0.978 56 Q CA 1.724 57.519 55.803 -0.013 0.000 0.844 56 Q CB -0.596 28.143 28.738 0.002 0.000 0.898 56 Q HN 0.723 nan 8.270 nan 0.000 0.426 57 G N 1.111 109.885 108.800 -0.042 0.000 2.440 57 G HA2 -0.279 3.680 3.960 -0.000 0.000 0.218 57 G HA3 -0.279 3.680 3.960 -0.000 0.000 0.218 57 G C 1.232 176.098 174.900 -0.056 0.000 1.154 57 G CA 0.962 46.038 45.100 -0.040 0.000 0.767 57 G HN 0.243 nan 8.290 nan 0.000 0.552 58 N N 0.627 119.248 118.700 -0.131 0.000 2.188 58 N HA -0.011 4.729 4.740 -0.000 0.000 0.184 58 N C 2.193 177.695 175.510 -0.013 0.000 1.018 58 N CA 0.570 53.560 53.050 -0.099 0.000 0.858 58 N CB -0.270 38.098 38.487 -0.199 0.000 0.989 58 N HN 0.362 nan 8.380 nan 0.000 0.426 59 I N 0.825 121.375 120.570 -0.034 0.000 2.208 59 I HA -0.246 3.923 4.170 -0.000 0.000 0.245 59 I C 2.068 178.185 176.117 -0.000 0.000 1.097 59 I CA 0.818 62.097 61.300 -0.035 0.000 1.363 59 I CB -0.198 37.767 38.000 -0.058 0.000 1.051 59 I HN 0.114 nan 8.210 nan 0.000 0.413 60 L N 0.184 121.405 121.223 -0.003 0.000 1.989 60 L HA -0.252 4.088 4.340 -0.000 0.000 0.211 60 L C 2.601 179.469 176.870 -0.004 0.000 1.071 60 L CA 1.649 56.487 54.840 -0.003 0.000 0.749 60 L CB -0.612 41.452 42.059 0.008 0.000 0.890 60 L HN 0.306 nan 8.230 nan 0.000 0.431 61 L N -1.142 120.104 121.223 0.037 0.000 2.046 61 L HA -0.288 4.052 4.340 -0.000 0.000 0.208 61 L C 2.580 179.476 176.870 0.044 0.000 1.077 61 L CA 1.519 56.400 54.840 0.068 0.000 0.747 61 L CB -0.794 41.337 42.059 0.120 0.000 0.896 61 L HN 0.392 nan 8.230 nan 0.000 0.432 62 H N -0.035 119.012 119.070 -0.038 0.000 2.321 62 H HA -0.184 4.372 4.556 0.000 0.000 0.300 62 H C 2.416 177.718 175.328 -0.043 0.000 1.087 62 H CA 1.772 57.794 56.048 -0.043 0.000 1.319 62 H CB 0.218 29.920 29.762 -0.100 0.000 1.379 62 H HN 0.311 nan 8.280 nan 0.000 0.501 63 Q N 0.025 119.925 119.800 0.167 0.000 2.170 63 Q HA -0.112 4.228 4.340 -0.000 0.000 0.203 63 Q C 2.059 178.037 176.000 -0.036 0.000 0.976 63 Q CA 1.139 56.986 55.803 0.074 0.000 0.858 63 Q CB 0.067 28.809 28.738 0.007 0.000 0.907 63 Q HN 0.541 nan 8.270 nan 0.000 0.433 64 R N -0.504 119.893 120.500 -0.173 0.000 2.313 64 R HA 0.068 4.408 4.340 -0.000 0.000 0.199 64 R C 1.013 177.051 176.300 -0.436 0.000 0.958 64 R CA 0.540 56.383 56.100 -0.428 0.000 1.047 64 R CB 0.318 30.101 30.300 -0.860 0.000 0.955 64 R HN 0.352 nan 8.270 nan 0.000 0.481 65 G N 0.654 109.353 108.800 -0.168 0.000 2.143 65 G HA2 -0.283 3.677 3.960 -0.000 0.000 0.248 65 G HA3 -0.283 3.677 3.960 -0.000 0.000 0.248 65 G C 0.243 175.212 174.900 0.114 0.000 0.991 65 G CA 0.138 45.230 45.100 -0.013 0.000 0.689 65 G HN 0.316 nan 8.290 nan 0.000 0.522 66 Y N -0.290 120.031 120.300 0.035 0.000 2.517 66 Y HA 0.603 5.153 4.550 -0.000 0.000 0.281 66 Y C 1.626 177.544 175.900 0.031 0.000 1.125 66 Y CA 0.392 58.507 58.100 0.025 0.000 1.283 66 Y CB 0.093 38.566 38.460 0.022 0.000 1.042 66 Y HN 0.951 nan 8.280 nan 0.000 0.547 67 A N -0.970 121.957 122.820 0.179 0.000 2.467 67 A HA 0.708 5.028 4.320 -0.000 0.000 0.301 67 A C -1.314 176.287 177.584 0.028 0.000 1.126 67 A CA -0.919 51.207 52.037 0.148 0.000 0.632 67 A CB 1.349 20.432 19.000 0.138 0.000 1.331 67 A HN -0.174 nan 8.150 nan 0.000 0.482 68 K N -0.152 120.254 120.400 0.011 0.000 2.502 68 K HA 0.594 4.914 4.320 -0.000 0.000 0.257 68 K C -1.609 174.916 176.600 -0.124 0.000 0.938 68 K CA -0.260 55.827 56.287 -0.333 0.000 0.819 68 K CB 2.032 34.308 32.500 -0.374 0.000 1.333 68 K HN 0.812 nan 8.250 nan 0.000 0.434 69 M N 3.217 122.804 119.600 -0.020 0.000 2.067 69 M HA 0.356 4.836 4.480 -0.000 0.000 0.286 69 M C -1.848 174.392 176.300 -0.101 0.000 0.922 69 M CA -0.638 54.664 55.300 0.004 0.000 0.937 69 M CB 0.853 33.479 32.600 0.042 0.000 1.550 69 M HN 0.521 nan 8.290 nan 0.000 0.433 70 Y N 3.758 124.105 120.300 0.078 0.000 2.446 70 Y HA 0.607 5.156 4.550 -0.000 0.000 0.338 70 Y C -0.475 175.397 175.900 -0.046 0.000 1.055 70 Y CA -0.677 57.446 58.100 0.038 0.000 1.101 70 Y CB 1.633 40.093 38.460 0.000 0.000 1.221 70 Y HN 0.509 nan 8.280 nan 0.000 0.460 71 L N 4.233 125.516 121.223 0.101 0.000 2.309 71 L HA 0.482 4.822 4.340 -0.000 0.000 0.282 71 L C -0.537 176.302 176.870 -0.052 0.000 1.036 71 L CA -0.677 54.115 54.840 -0.081 0.000 0.806 71 L CB 1.289 43.259 42.059 -0.148 0.000 1.220 71 L HN 0.520 nan 8.230 nan 0.000 0.429 72 I N 2.945 123.359 120.570 -0.259 0.000 2.352 72 I HA 0.173 4.343 4.170 -0.000 0.000 0.290 72 I C -0.634 175.241 176.117 -0.404 0.000 1.036 72 I CA 0.125 61.284 61.300 -0.236 0.000 1.336 72 I CB 0.420 38.246 38.000 -0.290 0.000 1.407 72 I HN 0.326 nan 8.210 nan 0.000 0.497 73 F N 5.777 125.598 119.950 -0.215 0.000 2.444 73 F HA 0.352 4.879 4.527 -0.000 0.000 0.342 73 F C 0.132 175.833 175.800 -0.164 0.000 1.121 73 F CA -0.577 57.303 58.000 -0.200 0.000 0.997 73 F CB 1.514 40.434 39.000 -0.132 0.000 1.130 73 F HN 0.369 nan 8.300 nan 0.000 0.454 74 C N 5.198 124.451 119.300 -0.078 0.000 2.271 74 C HA 0.410 4.870 4.460 -0.000 0.000 0.323 74 C C 0.118 175.175 174.990 0.111 0.000 1.245 74 C CA -0.467 58.555 59.018 0.007 0.000 1.548 74 C CB -1.027 26.720 27.740 0.011 0.000 2.214 74 C HN 0.978 nan 8.230 nan 0.000 0.477 75 Q N 3.790 123.655 119.800 0.109 0.000 2.453 75 Q HA -0.259 4.081 4.340 -0.000 0.000 0.294 75 Q C 0.583 176.663 176.000 0.134 0.000 1.295 75 Q CA 1.089 56.958 55.803 0.109 0.000 0.853 75 Q CB -1.396 27.409 28.738 0.111 0.000 1.193 75 Q HN 1.020 nan 8.270 nan 0.000 0.461 76 N N -0.897 117.909 118.700 0.177 0.000 2.948 76 N HA -0.196 4.543 4.740 -0.000 0.000 0.239 76 N C -0.531 175.191 175.510 0.353 0.000 0.954 76 N CA 1.826 55.011 53.050 0.225 0.000 0.941 76 N CB -0.183 38.377 38.487 0.121 0.000 1.101 76 N HN 0.756 nan 8.380 nan 0.000 0.579 77 E N 0.330 120.690 120.200 0.267 0.000 2.199 77 E HA 0.348 4.698 4.350 -0.000 0.000 0.269 77 E C -0.174 176.239 176.600 -0.311 0.000 0.899 77 E CA -0.771 55.704 56.400 0.124 0.000 0.772 77 E CB 1.036 30.838 29.700 0.169 0.000 1.155 77 E HN 0.244 nan 8.360 nan 0.000 0.408 78 M N 4.195 123.447 119.600 -0.580 0.000 2.268 78 M HA 0.208 4.688 4.480 -0.000 0.000 0.349 78 M C -0.248 175.552 176.300 -0.833 0.000 1.485 78 M CA 0.418 55.050 55.300 -1.113 0.000 1.094 78 M CB 0.654 32.758 32.600 -0.827 0.000 1.843 78 M HN 0.826 nan 8.290 nan 0.000 0.460 79 A N 3.888 126.115 122.820 -0.990 0.000 2.287 79 A HA 0.630 4.950 4.320 -0.000 0.000 0.214 79 A C 0.559 177.745 177.584 -0.663 0.000 1.228 79 A CA 0.530 51.926 52.037 -1.067 0.000 0.939 79 A CB 0.391 18.373 19.000 -1.697 0.000 0.992 79 A HN 0.914 nan 8.150 nan 0.000 0.502 80 G N -1.767 106.618 108.800 -0.692 0.000 2.321 80 G HA2 0.466 4.426 3.960 -0.000 0.000 0.296 80 G HA3 0.466 4.426 3.960 -0.000 0.000 0.296 80 G C -1.844 172.558 174.900 -0.831 0.000 1.287 80 G CA 0.113 44.713 45.100 -0.833 0.000 0.846 80 G HN 0.567 nan 8.290 nan 0.000 0.508 81 V N 0.058 119.380 119.914 -0.987 0.000 2.735 81 V HA 0.819 4.939 4.120 -0.000 0.000 0.310 81 V C -0.978 174.974 176.094 -0.238 0.000 1.061 81 V CA -0.741 61.228 62.300 -0.551 0.000 0.913 81 V CB 1.691 33.218 31.823 -0.494 0.000 1.005 81 V HN 1.010 nan 8.190 nan 0.000 0.428 82 L N 4.287 125.478 121.223 -0.053 0.000 2.439 82 L HA 0.893 5.233 4.340 -0.000 0.000 0.270 82 L C -0.302 176.627 176.870 0.098 0.000 0.972 82 L CA 0.299 55.171 54.840 0.052 0.000 0.836 82 L CB 2.050 44.105 42.059 -0.007 0.000 1.255 82 L HN 0.857 nan 8.230 nan 0.000 0.404 83 S N 2.764 118.535 115.700 0.120 0.000 2.685 83 S HA 0.711 5.181 4.470 -0.000 0.000 0.282 83 S C -1.081 173.592 174.600 0.121 0.000 1.159 83 S CA -0.663 57.584 58.200 0.078 0.000 0.833 83 S CB 1.302 64.576 63.200 0.123 0.000 1.151 83 S HN 0.285 nan 8.310 nan 0.000 0.485 84 F N 2.019 122.050 119.950 0.134 0.000 2.361 84 F HA 0.473 5.001 4.527 0.001 0.000 0.364 84 F C 1.361 177.228 175.800 0.111 0.000 1.120 84 F CA -1.689 56.383 58.000 0.119 0.000 1.102 84 F CB 0.154 39.169 39.000 0.026 0.000 1.183 84 F HN 0.690 nan 8.300 nan 0.000 0.476 85 N N 1.907 120.811 118.700 0.339 0.000 2.223 85 N HA 0.099 4.839 4.740 -0.000 0.000 0.185 85 N C 0.163 175.776 175.510 0.172 0.000 1.016 85 N CA 0.835 54.010 53.050 0.209 0.000 0.863 85 N CB 0.228 38.817 38.487 0.170 0.000 0.983 85 N HN 0.537 nan 8.380 nan 0.000 0.429 86 A N 0.144 123.098 122.820 0.223 0.000 2.604 86 A HA 0.659 4.979 4.320 -0.000 0.000 0.295 86 A C -1.650 176.031 177.584 0.161 0.000 1.067 86 A CA -0.618 51.509 52.037 0.150 0.000 0.683 86 A CB 1.260 20.281 19.000 0.034 0.000 1.281 86 A HN -0.006 nan 8.150 nan 0.000 0.407 87 I N 0.615 121.233 120.570 0.079 0.000 2.582 87 I HA 0.398 4.567 4.170 -0.000 0.000 0.292 87 I C -0.596 175.529 176.117 0.014 0.000 1.066 87 I CA -0.340 60.943 61.300 -0.029 0.000 1.053 87 I CB 2.434 40.397 38.000 -0.062 0.000 1.241 87 I HN 0.732 nan 8.210 nan 0.000 0.421 88 E N 6.671 126.859 120.200 -0.020 0.000 2.183 88 E HA 0.239 4.589 4.350 -0.000 0.000 0.250 88 E C -1.979 174.602 176.600 -0.032 0.000 0.901 88 E CA -1.590 54.809 56.400 -0.003 0.000 0.741 88 E CB 1.578 31.291 29.700 0.021 0.000 1.182 88 E HN 0.342 nan 8.360 nan 0.000 0.425 89 P HA -0.199 nan 4.420 nan 0.000 0.216 89 P C 1.100 178.393 177.300 -0.012 0.000 1.153 89 P CA 1.158 64.258 63.100 0.000 0.000 0.858 89 P CB 0.256 31.982 31.700 0.043 0.000 0.789 90 I N -0.987 119.579 120.570 -0.007 0.000 2.315 90 I HA -0.176 3.994 4.170 -0.000 0.000 0.248 90 I C 1.538 177.640 176.117 -0.025 0.000 1.117 90 I CA 1.315 62.609 61.300 -0.011 0.000 1.404 90 I CB -0.679 37.318 38.000 -0.005 0.000 1.071 90 I HN -0.016 nan 8.210 nan 0.000 0.419 91 N N 1.279 119.957 118.700 -0.036 0.000 2.422 91 N HA -0.023 4.717 4.740 -0.000 0.000 0.181 91 N C 0.071 175.526 175.510 -0.091 0.000 1.080 91 N CA 0.261 53.280 53.050 -0.052 0.000 0.893 91 N CB 0.085 38.546 38.487 -0.043 0.000 0.973 91 N HN 0.254 nan 8.380 nan 0.000 0.456 92 K N -0.200 120.140 120.400 -0.101 0.000 3.148 92 K HA -0.179 4.141 4.320 -0.000 0.000 0.267 92 K C -0.651 175.790 176.600 -0.265 0.000 0.996 92 K CA 0.443 56.638 56.287 -0.153 0.000 0.737 92 K CB -1.585 30.844 32.500 -0.118 0.000 1.308 92 K HN 0.265 nan 8.250 nan 0.000 0.470 93 A N 0.278 122.938 122.820 -0.267 0.000 2.374 93 A HA 0.897 5.217 4.320 -0.000 0.000 0.317 93 A C -0.690 176.641 177.584 -0.423 0.000 1.094 93 A CA 0.043 51.860 52.037 -0.366 0.000 0.765 93 A CB 1.971 20.820 19.000 -0.251 0.000 1.268 93 A HN 0.488 nan 8.150 nan 0.000 0.438 94 A N 0.548 123.019 122.820 -0.580 0.000 2.549 94 A HA 0.711 5.030 4.320 -0.000 0.000 0.297 94 A C -1.850 175.528 177.584 -0.345 0.000 1.061 94 A CA -0.437 51.292 52.037 -0.513 0.000 0.690 94 A CB 0.855 19.181 19.000 -1.122 0.000 1.287 94 A HN 0.792 nan 8.150 nan 0.000 0.402 95 Y N 1.071 121.384 120.300 0.022 0.000 2.341 95 Y HA 0.603 5.153 4.550 0.000 0.000 0.337 95 Y C 0.251 176.340 175.900 0.315 0.000 1.014 95 Y CA -0.478 57.723 58.100 0.168 0.000 1.111 95 Y CB 1.415 39.945 38.460 0.117 0.000 1.194 95 Y HN 0.493 nan 8.280 nan 0.000 0.462 96 I N 2.825 123.675 120.570 0.468 0.000 2.392 96 I HA 0.621 4.791 4.170 -0.000 0.000 0.295 96 I C 0.592 176.917 176.117 0.347 0.000 0.985 96 I CA -0.470 61.127 61.300 0.495 0.000 1.221 96 I CB 1.542 39.841 38.000 0.500 0.000 1.366 96 I HN 0.762 nan 8.210 nan 0.000 0.467 97 G N 4.815 113.799 108.800 0.305 0.000 2.498 97 G HA2 0.788 4.748 3.960 -0.000 0.000 0.312 97 G HA3 0.788 4.748 3.960 -0.000 0.000 0.312 97 G C -1.708 173.327 174.900 0.225 0.000 1.230 97 G CA -0.420 44.766 45.100 0.144 0.000 0.968 97 G HN 0.635 nan 8.290 nan 0.000 0.481 98 Y N -1.811 118.610 120.300 0.203 0.000 2.620 98 Y HA 0.710 5.260 4.550 -0.000 0.000 0.331 98 Y C -1.370 174.723 175.900 0.322 0.000 1.173 98 Y CA -2.439 55.757 58.100 0.161 0.000 1.076 98 Y CB 0.909 39.408 38.460 0.064 0.000 1.336 98 Y HN 0.894 nan 8.280 nan 0.000 0.459 99 W N 2.573 124.051 121.300 0.297 0.000 3.248 99 W HA 0.752 5.412 4.660 -0.000 0.000 0.311 99 W C -2.936 173.725 176.519 0.238 0.000 1.258 99 W CA -1.054 56.470 57.345 0.298 0.000 1.191 99 W CB 1.554 31.159 29.460 0.242 0.000 1.389 99 W HN 0.869 nan 8.180 nan 0.000 0.561 100 L N 2.899 124.473 121.223 0.586 0.000 2.385 100 L HA 0.325 4.665 4.340 -0.000 0.000 0.273 100 L C -0.089 177.133 176.870 0.586 0.000 0.990 100 L CA -0.105 54.919 54.840 0.307 0.000 0.821 100 L CB 1.430 43.594 42.059 0.176 0.000 1.279 100 L HN 0.535 nan 8.230 nan 0.000 0.412 101 D N 2.278 122.944 120.400 0.443 0.000 2.548 101 D HA -0.129 4.511 4.640 -0.000 0.000 0.231 101 D C 1.094 177.668 176.300 0.457 0.000 1.142 101 D CA 0.887 55.210 54.000 0.539 0.000 0.866 101 D CB 0.932 41.965 40.800 0.387 0.000 1.190 101 D HN 0.729 nan 8.370 nan 0.000 0.469 102 E N 1.106 121.559 120.200 0.421 0.000 2.118 102 E HA -0.211 4.139 4.350 -0.000 0.000 0.195 102 E C 1.632 178.296 176.600 0.106 0.000 0.992 102 E CA 1.423 57.939 56.400 0.193 0.000 0.804 102 E CB 0.092 29.902 29.700 0.185 0.000 0.741 102 E HN 0.518 nan 8.360 nan 0.000 0.458 103 S N -0.374 115.395 115.700 0.114 0.000 2.419 103 S HA -0.106 4.364 4.470 -0.000 0.000 0.233 103 S C 1.154 175.626 174.600 -0.213 0.000 1.016 103 S CA 0.783 58.935 58.200 -0.079 0.000 0.974 103 S CB -0.139 62.946 63.200 -0.192 0.000 0.786 103 S HN 0.271 nan 8.310 nan 0.000 0.492 104 F N 1.500 121.457 119.950 0.011 0.000 2.727 104 F HA 0.265 4.792 4.527 0.000 0.000 0.302 104 F C 1.208 177.000 175.800 -0.013 0.000 1.097 104 F CA -0.356 57.639 58.000 -0.008 0.000 1.330 104 F CB -0.192 38.796 39.000 -0.019 0.000 1.084 104 F HN 0.077 nan 8.300 nan 0.000 0.578 105 Q N -0.083 119.788 119.800 0.118 0.000 2.454 105 Q HA 0.347 4.687 4.340 -0.000 0.000 0.247 105 Q C 1.342 177.345 176.000 0.005 0.000 1.028 105 Q CA 0.775 56.606 55.803 0.047 0.000 0.910 105 Q CB 0.503 29.235 28.738 -0.010 0.000 1.276 105 Q HN 0.449 nan 8.270 nan 0.000 0.489 106 G N 1.002 109.798 108.800 -0.006 0.000 2.148 106 G HA2 -0.309 3.651 3.960 -0.000 0.000 0.254 106 G HA3 -0.309 3.651 3.960 -0.000 0.000 0.254 106 G C 0.379 175.273 174.900 -0.009 0.000 0.981 106 G CA 0.469 45.559 45.100 -0.018 0.000 0.670 106 G HN 0.667 nan 8.290 nan 0.000 0.528 107 Q N -0.924 118.881 119.800 0.008 0.000 2.247 107 Q HA 0.425 4.765 4.340 -0.000 0.000 0.211 107 Q C 1.832 177.835 176.000 0.005 0.000 0.861 107 Q CA 0.396 56.206 55.803 0.010 0.000 0.949 107 Q CB 0.916 29.674 28.738 0.034 0.000 1.115 107 Q HN 1.445 nan 8.270 nan 0.000 0.507 108 G N 1.283 110.080 108.800 -0.004 0.000 2.143 108 G HA2 -0.299 3.661 3.960 -0.000 0.000 0.249 108 G HA3 -0.299 3.661 3.960 -0.000 0.000 0.249 108 G C 0.726 175.612 174.900 -0.022 0.000 0.981 108 G CA 0.371 45.461 45.100 -0.018 0.000 0.665 108 G HN 0.389 nan 8.290 nan 0.000 0.528 109 I N -0.661 119.905 120.570 -0.007 0.000 2.286 109 I HA -0.179 3.991 4.170 -0.000 0.000 0.248 109 I C 2.752 178.832 176.117 -0.062 0.000 1.115 109 I CA 1.987 63.276 61.300 -0.020 0.000 1.392 109 I CB -0.236 37.771 38.000 0.012 0.000 1.065 109 I HN 0.397 nan 8.210 nan 0.000 0.418 110 M N 0.352 119.910 119.600 -0.070 0.000 2.099 110 M HA -0.136 4.344 4.480 -0.000 0.000 0.262 110 M C 2.438 178.635 176.300 -0.171 0.000 1.067 110 M CA 1.797 57.020 55.300 -0.128 0.000 1.124 110 M CB -0.518 32.012 32.600 -0.117 0.000 1.353 110 M HN -0.000 nan 8.290 nan 0.000 0.410 111 S N 0.304 115.923 115.700 -0.134 0.000 2.356 111 S HA -0.188 4.282 4.470 -0.000 0.000 0.223 111 S C 1.801 176.347 174.600 -0.091 0.000 1.032 111 S CA 1.520 59.648 58.200 -0.120 0.000 1.005 111 S CB -0.380 62.774 63.200 -0.077 0.000 0.867 111 S HN 0.614 nan 8.310 nan 0.000 0.449 112 Q N 0.759 120.515 119.800 -0.072 0.000 2.124 112 Q HA -0.056 4.284 4.340 -0.000 0.000 0.202 112 Q C 2.406 178.357 176.000 -0.083 0.000 0.977 112 Q CA 1.499 57.265 55.803 -0.062 0.000 0.850 112 Q CB -0.284 28.426 28.738 -0.047 0.000 0.901 112 Q HN 0.401 nan 8.270 nan 0.000 0.429 113 S N 1.168 116.806 115.700 -0.103 0.000 2.355 113 S HA -0.127 4.343 4.470 -0.000 0.000 0.222 113 S C 1.854 176.371 174.600 -0.139 0.000 1.031 113 S CA 0.906 59.031 58.200 -0.124 0.000 0.993 113 S CB -0.316 62.805 63.200 -0.132 0.000 0.859 113 S HN 0.236 nan 8.310 nan 0.000 0.453 114 L N 2.079 123.208 121.223 -0.156 0.000 2.013 114 L HA -0.182 4.158 4.340 -0.000 0.000 0.212 114 L C 2.205 179.010 176.870 -0.108 0.000 1.073 114 L CA 1.851 56.599 54.840 -0.153 0.000 0.753 114 L CB -1.015 40.910 42.059 -0.224 0.000 0.890 114 L HN 0.296 nan 8.230 nan 0.000 0.432 115 Q N -0.752 118.996 119.800 -0.088 0.000 2.096 115 Q HA -0.184 4.156 4.340 -0.000 0.000 0.204 115 Q C 2.246 178.199 176.000 -0.077 0.000 0.982 115 Q CA 1.791 57.551 55.803 -0.072 0.000 0.850 115 Q CB -0.412 28.298 28.738 -0.047 0.000 0.901 115 Q HN 0.710 nan 8.270 nan 0.000 0.422 116 A N 0.659 123.430 122.820 -0.081 0.000 1.930 116 A HA -0.159 4.161 4.320 -0.000 0.000 0.217 116 A C 2.030 179.575 177.584 -0.065 0.000 1.175 116 A CA 1.050 53.042 52.037 -0.074 0.000 0.627 116 A CB -0.557 18.383 19.000 -0.100 0.000 0.815 116 A HN 0.345 nan 8.150 nan 0.000 0.443 117 L N -0.364 120.800 121.223 -0.099 0.000 1.994 117 L HA -0.142 4.198 4.340 -0.000 0.000 0.208 117 L C 2.532 179.490 176.870 0.146 0.000 1.071 117 L CA 2.306 57.121 54.840 -0.043 0.000 0.745 117 L CB -0.499 41.468 42.059 -0.154 0.000 0.892 117 L HN 0.444 nan 8.230 nan 0.000 0.431 118 M N -1.537 118.024 119.600 -0.066 0.000 2.159 118 M HA -0.191 4.289 4.480 -0.000 0.000 0.263 118 M C 2.059 178.322 176.300 -0.061 0.000 1.063 118 M CA 2.102 57.188 55.300 -0.357 0.000 1.110 118 M CB -0.792 31.274 32.600 -0.891 0.000 1.374 118 M HN 0.285 nan 8.290 nan 0.000 0.411 119 T N -1.084 113.458 114.554 -0.021 0.000 2.746 119 T HA -0.207 4.143 4.350 -0.000 0.000 0.267 119 T C 1.618 176.379 174.700 0.101 0.000 1.039 119 T CA 1.787 63.906 62.100 0.031 0.000 1.142 119 T CB -0.448 68.422 68.868 0.004 0.000 0.866 119 T HN 0.464 nan 8.240 nan 0.000 0.444 120 H N -0.082 118.994 119.070 0.011 0.000 2.289 120 H HA -0.117 4.440 4.556 0.000 0.000 0.296 120 H C 1.808 177.100 175.328 -0.060 0.000 1.091 120 H CA 1.857 57.872 56.048 -0.055 0.000 1.274 120 H CB -0.377 29.310 29.762 -0.125 0.000 1.364 120 H HN 0.452 nan 8.280 nan 0.000 0.490 121 Y N -0.677 119.786 120.300 0.272 0.000 2.395 121 Y HA 0.093 4.642 4.550 -0.001 0.000 0.293 121 Y C 2.607 178.654 175.900 0.245 0.000 1.123 121 Y CA 0.749 59.020 58.100 0.286 0.000 1.227 121 Y CB -0.187 38.608 38.460 0.559 0.000 1.012 121 Y HN 0.385 nan 8.280 nan 0.000 0.552 122 A N 0.114 123.183 122.820 0.416 0.000 1.970 122 A HA -0.098 4.222 4.320 -0.000 0.000 0.216 122 A C 2.235 179.891 177.584 0.120 0.000 1.170 122 A CA 0.902 53.121 52.037 0.304 0.000 0.645 122 A CB -0.312 18.884 19.000 0.326 0.000 0.816 122 A HN 0.306 nan 8.150 nan 0.000 0.447 123 R N -0.575 119.955 120.500 0.050 0.000 2.081 123 R HA -0.073 4.267 4.340 -0.000 0.000 0.235 123 R C 1.921 178.200 176.300 -0.034 0.000 1.131 123 R CA 1.147 57.241 56.100 -0.010 0.000 0.960 123 R CB -0.268 30.004 30.300 -0.047 0.000 0.856 123 R HN 0.282 nan 8.270 nan 0.000 0.436 124 R N -0.209 120.244 120.500 -0.078 0.000 2.293 124 R HA -0.029 4.311 4.340 -0.000 0.000 0.219 124 R C 1.405 177.698 176.300 -0.012 0.000 1.091 124 R CA 0.901 56.953 56.100 -0.081 0.000 1.004 124 R CB -1.007 29.205 30.300 -0.146 0.000 0.865 124 R HN 0.558 nan 8.270 nan 0.000 0.469 125 G N 1.054 109.868 108.800 0.023 0.000 2.155 125 G HA2 -0.292 3.668 3.960 -0.000 0.000 0.257 125 G HA3 -0.292 3.668 3.960 -0.000 0.000 0.257 125 G C 0.397 175.319 174.900 0.037 0.000 0.983 125 G CA 0.653 45.770 45.100 0.029 0.000 0.676 125 G HN 0.316 nan 8.290 nan 0.000 0.528 126 D N -0.240 120.205 120.400 0.076 0.000 2.213 126 D HA 0.129 4.769 4.640 -0.000 0.000 0.205 126 D C 1.450 177.771 176.300 0.036 0.000 0.961 126 D CA 0.922 54.978 54.000 0.093 0.000 0.853 126 D CB 0.534 41.457 40.800 0.205 0.000 0.967 126 D HN 0.535 nan 8.370 nan 0.000 0.496 127 I N 0.401 120.989 120.570 0.031 0.000 2.582 127 I HA 0.307 4.477 4.170 -0.000 0.000 0.292 127 I C 0.963 176.921 176.117 -0.264 0.000 1.066 127 I CA -0.568 60.583 61.300 -0.248 0.000 1.053 127 I CB 2.837 40.563 38.000 -0.455 0.000 1.241 127 I HN -0.152 nan 8.210 nan 0.000 0.421 128 R N 3.560 123.830 120.500 -0.384 0.000 2.492 128 R HA 0.315 4.655 4.340 -0.000 0.000 0.219 128 R C 0.612 176.738 176.300 -0.290 0.000 0.886 128 R CA -0.384 55.596 56.100 -0.200 0.000 1.003 128 R CB 0.691 30.934 30.300 -0.095 0.000 1.345 128 R HN 0.483 nan 8.270 nan 0.000 0.631 129 R N 1.170 121.391 120.500 -0.466 0.000 2.265 129 R HA 0.345 4.684 4.340 -0.000 0.000 0.328 129 R C -1.595 174.348 176.300 -0.595 0.000 0.969 129 R CA -0.456 55.430 56.100 -0.357 0.000 0.832 129 R CB 0.644 30.799 30.300 -0.242 0.000 1.139 129 R HN -0.067 nan 8.270 nan 0.000 0.457 130 F N 3.530 123.454 119.950 -0.044 0.000 2.469 130 F HA 0.465 4.992 4.527 0.000 0.000 0.332 130 F C -0.185 175.733 175.800 0.197 0.000 1.103 130 F CA -0.792 57.251 58.000 0.072 0.000 0.979 130 F CB 2.088 41.232 39.000 0.240 0.000 1.137 130 F HN 0.057 nan 8.300 nan 0.000 0.463 131 V N 4.552 124.613 119.914 0.245 0.000 2.709 131 V HA 0.506 4.625 4.120 -0.000 0.000 0.308 131 V C -0.401 175.862 176.094 0.283 0.000 1.062 131 V CA -0.835 61.580 62.300 0.191 0.000 0.901 131 V CB 2.300 33.932 31.823 -0.319 0.000 1.003 131 V HN 0.553 nan 8.190 nan 0.000 0.425 132 I N 3.787 124.541 120.570 0.306 0.000 2.436 132 I HA 0.510 4.680 4.170 -0.000 0.000 0.289 132 I C -0.393 175.905 176.117 0.301 0.000 1.010 132 I CA -0.594 60.841 61.300 0.225 0.000 1.098 132 I CB 1.975 39.956 38.000 -0.032 0.000 1.266 132 I HN 0.485 nan 8.210 nan 0.000 0.434 133 K N 6.190 126.739 120.400 0.250 0.000 2.358 133 K HA 0.685 5.005 4.320 -0.000 0.000 0.260 133 K C -1.208 175.475 176.600 0.138 0.000 0.956 133 K CA -0.554 55.856 56.287 0.206 0.000 0.834 133 K CB 1.793 34.412 32.500 0.198 0.000 1.102 133 K HN 0.773 nan 8.250 nan 0.000 0.431 134 C N -0.082 119.302 119.300 0.140 0.000 3.086 134 C HA 0.508 4.968 4.460 -0.000 0.000 0.311 134 C C -0.239 174.803 174.990 0.087 0.000 1.260 134 C CA -1.470 57.601 59.018 0.088 0.000 1.426 134 C CB 1.268 29.056 27.740 0.081 0.000 1.826 134 C HN 0.817 nan 8.230 nan 0.000 0.474 135 R N 1.298 121.828 120.500 0.049 0.000 2.583 135 R HA 0.131 4.471 4.340 -0.000 0.000 0.274 135 R C 1.200 177.537 176.300 0.062 0.000 0.998 135 R CA 0.251 56.376 56.100 0.041 0.000 1.081 135 R CB 0.683 30.969 30.300 -0.023 0.000 0.940 135 R HN 0.755 nan 8.270 nan 0.000 0.413 136 V N 2.382 122.334 119.914 0.064 0.000 2.392 136 V HA -0.267 3.853 4.120 -0.000 0.000 0.249 136 V C 1.621 177.751 176.094 0.060 0.000 1.059 136 V CA 2.395 64.733 62.300 0.063 0.000 1.051 136 V CB -0.541 31.315 31.823 0.054 0.000 0.658 136 V HN 0.832 nan 8.190 nan 0.000 0.455 137 D N -1.007 119.419 120.400 0.044 0.000 2.325 137 D HA -0.046 4.594 4.640 -0.000 0.000 0.225 137 D C 0.640 176.951 176.300 0.019 0.000 1.096 137 D CA -0.063 53.956 54.000 0.030 0.000 0.844 137 D CB -0.660 40.155 40.800 0.025 0.000 0.925 137 D HN 0.382 nan 8.370 nan 0.000 0.513 138 N N 1.618 120.336 118.700 0.030 0.000 2.645 138 N HA -0.004 4.736 4.740 -0.000 0.000 0.233 138 N C 0.841 176.377 175.510 0.045 0.000 1.058 138 N CA -0.130 52.937 53.050 0.030 0.000 0.942 138 N CB 0.935 39.441 38.487 0.031 0.000 1.210 138 N HN 0.221 nan 8.380 nan 0.000 0.512 139 Q N 2.978 122.794 119.800 0.027 0.000 2.077 139 Q HA -0.212 4.128 4.340 -0.000 0.000 0.206 139 Q C 1.281 177.296 176.000 0.026 0.000 0.989 139 Q CA 2.092 57.910 55.803 0.025 0.000 0.853 139 Q CB 0.070 28.809 28.738 0.002 0.000 0.907 139 Q HN 0.703 nan 8.270 nan 0.000 0.418 140 A N -0.220 122.607 122.820 0.012 0.000 1.930 140 A HA -0.141 4.179 4.320 -0.000 0.000 0.217 140 A C 2.142 179.782 177.584 0.093 0.000 1.175 140 A CA 1.703 53.752 52.037 0.020 0.000 0.627 140 A CB -0.692 18.291 19.000 -0.027 0.000 0.815 140 A HN 0.449 nan 8.150 nan 0.000 0.443 141 S N -0.150 115.617 115.700 0.112 0.000 2.371 141 S HA -0.133 4.337 4.470 -0.000 0.000 0.224 141 S C 1.960 176.645 174.600 0.141 0.000 1.029 141 S CA 1.181 59.484 58.200 0.171 0.000 0.978 141 S CB -0.543 62.675 63.200 0.030 0.000 0.833 141 S HN 0.644 nan 8.310 nan 0.000 0.466 142 N N 1.461 120.222 118.700 0.103 0.000 2.166 142 N HA -0.051 4.689 4.740 -0.000 0.000 0.186 142 N C 1.903 177.398 175.510 -0.025 0.000 1.019 142 N CA 1.222 54.325 53.050 0.087 0.000 0.856 142 N CB -0.477 38.113 38.487 0.173 0.000 0.993 142 N HN 0.524 nan 8.380 nan 0.000 0.426 143 A N 0.954 123.777 122.820 0.005 0.000 1.877 143 A HA -0.074 4.246 4.320 -0.000 0.000 0.216 143 A C 2.547 180.089 177.584 -0.070 0.000 1.186 143 A CA 1.137 53.159 52.037 -0.025 0.000 0.620 143 A CB -0.807 18.186 19.000 -0.011 0.000 0.822 143 A HN 0.089 nan 8.150 nan 0.000 0.443 144 V N -0.053 119.829 119.914 -0.052 0.000 2.332 144 V HA -0.299 3.821 4.120 -0.000 0.000 0.248 144 V C 3.046 179.006 176.094 -0.223 0.000 1.055 144 V CA 2.094 64.310 62.300 -0.140 0.000 1.038 144 V CB -1.213 30.492 31.823 -0.196 0.000 0.651 144 V HN 0.633 nan 8.190 nan 0.000 0.450 145 A N -0.388 122.249 122.820 -0.304 0.000 1.898 145 A HA -0.198 4.122 4.320 -0.000 0.000 0.216 145 A C 2.374 179.779 177.584 -0.298 0.000 1.181 145 A CA 1.621 53.333 52.037 -0.542 0.000 0.620 145 A CB -0.486 17.837 19.000 -1.128 0.000 0.819 145 A HN 0.481 nan 8.150 nan 0.000 0.442 146 R N -1.188 119.152 120.500 -0.268 0.000 2.148 146 R HA -0.031 4.309 4.340 -0.000 0.000 0.227 146 R C 2.219 178.463 176.300 -0.093 0.000 1.103 146 R CA 1.240 57.272 56.100 -0.113 0.000 0.983 146 R CB -0.164 30.109 30.300 -0.045 0.000 0.874 146 R HN 0.368 nan 8.270 nan 0.000 0.451 147 R N 0.129 120.570 120.500 -0.099 0.000 2.235 147 R HA 0.054 4.394 4.340 -0.000 0.000 0.213 147 R C 0.651 176.882 176.300 -0.115 0.000 1.059 147 R CA 0.794 56.831 56.100 -0.104 0.000 0.997 147 R CB 0.213 30.464 30.300 -0.082 0.000 0.884 147 R HN 0.147 nan 8.270 nan 0.000 0.462 148 N N -0.187 118.504 118.700 -0.015 0.000 2.401 148 N HA 0.055 4.795 4.740 -0.000 0.000 0.264 148 N C -0.963 174.694 175.510 0.246 0.000 1.238 148 N CA 0.034 53.170 53.050 0.144 0.000 0.889 148 N CB 0.676 39.315 38.487 0.253 0.000 1.196 148 N HN 0.213 nan 8.380 nan 0.000 0.511 149 H N -1.443 117.678 119.070 0.085 0.000 2.936 149 H HA -0.157 4.399 4.556 0.000 0.000 0.276 149 H C -0.783 174.497 175.328 -0.079 0.000 1.216 149 H CA 0.573 56.616 56.048 -0.007 0.000 1.132 149 H CB -2.186 27.531 29.762 -0.074 0.000 1.303 149 H HN 0.239 nan 8.280 nan 0.000 0.370 150 F N 0.365 120.345 119.950 0.049 0.000 2.385 150 F HA 0.395 4.923 4.527 0.001 0.000 0.336 150 F C 1.005 176.921 175.800 0.194 0.000 1.100 150 F CA -0.157 57.906 58.000 0.105 0.000 1.116 150 F CB 1.330 40.333 39.000 0.005 0.000 1.166 150 F HN -0.096 nan 8.300 nan 0.000 0.511 151 T N 4.699 119.465 114.554 0.353 0.000 2.795 151 T HA 0.300 4.650 4.350 -0.000 0.000 0.282 151 T C -0.603 174.323 174.700 0.376 0.000 0.980 151 T CA -0.528 61.758 62.100 0.310 0.000 1.012 151 T CB 1.005 69.971 68.868 0.163 0.000 0.936 151 T HN 0.317 nan 8.240 nan 0.000 0.457 152 L N 3.900 125.295 121.223 0.287 0.000 2.500 152 L HA 0.173 4.513 4.340 -0.000 0.000 0.272 152 L C 1.141 178.003 176.870 -0.013 0.000 1.149 152 L CA 0.680 55.485 54.840 -0.059 0.000 0.897 152 L CB -0.104 41.871 42.059 -0.140 0.000 1.178 152 L HN 0.713 nan 8.230 nan 0.000 0.473 153 E N 3.314 123.501 120.200 -0.021 0.000 2.340 153 E HA 0.313 4.663 4.350 -0.000 0.000 0.194 153 E C 0.567 177.160 176.600 -0.013 0.000 0.996 153 E CA 0.425 56.833 56.400 0.014 0.000 0.869 153 E CB 0.378 30.107 29.700 0.048 0.000 0.835 153 E HN 0.872 nan 8.360 nan 0.000 0.493 154 G N -0.169 108.598 108.800 -0.054 0.000 2.316 154 G HA2 0.131 4.091 3.960 -0.000 0.000 0.296 154 G HA3 0.131 4.091 3.960 -0.000 0.000 0.296 154 G C -1.904 172.960 174.900 -0.061 0.000 1.399 154 G CA -0.746 44.330 45.100 -0.041 0.000 0.833 154 G HN 0.080 nan 8.290 nan 0.000 0.565 155 C N 1.274 120.553 119.300 -0.035 0.000 2.298 155 C HA 0.802 5.262 4.460 -0.000 0.000 0.323 155 C C 0.487 175.479 174.990 0.004 0.000 1.284 155 C CA -0.623 58.380 59.018 -0.025 0.000 1.577 155 C CB -0.656 27.073 27.740 -0.019 0.000 2.249 155 C HN 0.656 nan 8.230 nan 0.000 0.497 156 M N 5.735 125.346 119.600 0.019 0.000 2.108 156 M HA 0.256 4.736 4.480 -0.000 0.000 0.347 156 M C 0.294 176.619 176.300 0.042 0.000 1.326 156 M CA 0.311 55.631 55.300 0.033 0.000 1.126 156 M CB 0.510 33.138 32.600 0.045 0.000 1.606 156 M HN 0.594 nan 8.290 nan 0.000 0.462 157 K N 3.344 123.763 120.400 0.032 0.000 2.436 157 K HA 0.004 4.324 4.320 -0.000 0.000 0.282 157 K C 0.002 176.631 176.600 0.048 0.000 1.044 157 K CA 0.486 56.793 56.287 0.034 0.000 1.028 157 K CB 0.321 32.830 32.500 0.015 0.000 0.919 157 K HN 0.614 nan 8.250 nan 0.000 0.474 158 Q N 0.951 120.799 119.800 0.079 0.000 2.434 158 Q HA -0.302 4.038 4.340 -0.000 0.000 0.299 158 Q C 0.596 176.698 176.000 0.170 0.000 1.286 158 Q CA 0.502 56.386 55.803 0.135 0.000 0.872 158 Q CB -1.395 27.390 28.738 0.078 0.000 1.193 158 Q HN 0.786 nan 8.270 nan 0.000 0.466 159 A N 0.053 122.959 122.820 0.144 0.000 1.969 159 A HA -0.093 4.226 4.320 -0.000 0.000 0.218 159 A C 0.741 178.435 177.584 0.184 0.000 1.169 159 A CA 1.052 53.169 52.037 0.134 0.000 0.635 159 A CB 0.387 19.443 19.000 0.094 0.000 0.810 159 A HN 0.322 nan 8.150 nan 0.000 0.445 160 E N -1.370 118.962 120.200 0.219 0.000 2.234 160 E HA 0.326 4.676 4.350 -0.000 0.000 0.266 160 E C -1.901 174.828 176.600 0.216 0.000 0.877 160 E CA -0.647 55.879 56.400 0.210 0.000 0.758 160 E CB 1.465 31.256 29.700 0.150 0.000 1.170 160 E HN 0.293 nan 8.360 nan 0.000 0.415 161 Y N 3.348 123.655 120.300 0.010 0.000 2.383 161 Y HA 0.406 4.956 4.550 -0.000 0.000 0.344 161 Y C -1.142 174.717 175.900 -0.068 0.000 0.986 161 Y CA -0.689 57.273 58.100 -0.230 0.000 1.175 161 Y CB 0.394 38.694 38.460 -0.266 0.000 1.152 161 Y HN 0.382 nan 8.280 nan 0.000 0.511 162 L N 6.467 127.398 121.223 -0.487 0.000 2.493 162 L HA 0.412 4.752 4.340 -0.000 0.000 0.265 162 L C -0.925 175.745 176.870 -0.333 0.000 0.954 162 L CA -0.631 54.033 54.840 -0.292 0.000 0.844 162 L CB 1.533 43.530 42.059 -0.102 0.000 1.302 162 L HN 0.795 nan 8.230 nan 0.000 0.405 163 N N 4.337 122.837 118.700 -0.333 0.000 2.688 163 N HA -0.215 4.525 4.740 -0.000 0.000 0.258 163 N C 0.995 176.332 175.510 -0.288 0.000 1.016 163 N CA 1.427 54.338 53.050 -0.232 0.000 0.747 163 N CB -1.018 37.399 38.487 -0.116 0.000 0.895 163 N HN 1.321 nan 8.380 nan 0.000 0.543 164 G N -1.330 107.176 108.800 -0.490 0.000 2.320 164 G HA2 -0.293 3.667 3.960 -0.000 0.000 0.242 164 G HA3 -0.293 3.667 3.960 -0.000 0.000 0.242 164 G C -0.195 174.508 174.900 -0.328 0.000 1.033 164 G CA 0.787 45.717 45.100 -0.283 0.000 0.620 164 G HN 0.552 nan 8.290 nan 0.000 0.517 165 D N -0.932 119.147 120.400 -0.535 0.000 2.450 165 D HA 0.595 5.235 4.640 -0.000 0.000 0.238 165 D C -0.835 174.922 176.300 -0.905 0.000 1.020 165 D CA -0.459 53.218 54.000 -0.538 0.000 1.010 165 D CB 1.153 41.694 40.800 -0.431 0.000 1.342 165 D HN 0.085 nan 8.370 nan 0.000 0.530 166 Y N 0.439 120.530 120.300 -0.349 0.000 2.323 166 Y HA 0.243 4.793 4.550 -0.000 0.000 0.331 166 Y C 0.534 176.174 175.900 -0.432 0.000 1.092 166 Y CA -0.189 57.786 58.100 -0.209 0.000 1.150 166 Y CB 1.049 39.495 38.460 -0.023 0.000 1.200 166 Y HN 0.108 nan 8.280 nan 0.000 0.472 167 H N 1.753 120.893 119.070 0.116 0.000 2.538 167 H HA 0.221 4.776 4.556 -0.000 0.000 0.353 167 H C -0.945 174.430 175.328 0.078 0.000 1.109 167 H CA -1.064 55.024 56.048 0.067 0.000 1.192 167 H CB 1.635 31.404 29.762 0.011 0.000 1.555 167 H HN 0.632 nan 8.280 nan 0.000 0.518 168 D N 1.917 122.418 120.400 0.167 0.000 2.423 168 D HA 0.162 4.802 4.640 -0.000 0.000 0.238 168 D C 0.260 176.624 176.300 0.106 0.000 1.142 168 D CA 0.151 54.217 54.000 0.110 0.000 0.884 168 D CB 1.222 42.068 40.800 0.077 0.000 1.199 168 D HN 0.309 nan 8.370 nan 0.000 0.438 169 V N 0.143 120.104 119.914 0.078 0.000 2.733 169 V HA 0.466 4.586 4.120 -0.000 0.000 0.306 169 V C -0.752 175.363 176.094 0.034 0.000 1.084 169 V CA -1.018 61.324 62.300 0.069 0.000 0.905 169 V CB 2.076 33.949 31.823 0.084 0.000 1.010 169 V HN 0.292 nan 8.190 nan 0.000 0.424 170 N N 4.728 123.436 118.700 0.013 0.000 2.530 170 N HA 0.469 5.209 4.740 -0.000 0.000 0.277 170 N C -0.597 174.877 175.510 -0.060 0.000 1.168 170 N CA -0.113 52.877 53.050 -0.100 0.000 0.979 170 N CB 1.580 39.934 38.487 -0.222 0.000 1.141 170 N HN 0.987 nan 8.380 nan 0.000 0.459 171 M N 2.839 122.364 119.600 -0.125 0.000 2.085 171 M HA 0.327 4.807 4.480 -0.000 0.000 0.309 171 M C -1.806 174.475 176.300 -0.032 0.000 0.947 171 M CA -0.622 54.688 55.300 0.018 0.000 0.918 171 M CB 0.617 33.260 32.600 0.072 0.000 1.504 171 M HN 0.399 nan 8.290 nan 0.000 0.420 172 Y N 2.762 123.169 120.300 0.177 0.000 2.487 172 Y HA 0.876 5.426 4.550 -0.001 0.000 0.337 172 Y C -0.043 176.069 175.900 0.354 0.000 1.076 172 Y CA -0.501 57.751 58.100 0.254 0.000 1.115 172 Y CB 2.230 40.857 38.460 0.278 0.000 1.235 172 Y HN 0.767 nan 8.280 nan 0.000 0.468 173 A N 2.532 125.670 122.820 0.530 0.000 2.587 173 A HA 0.886 5.206 4.320 -0.000 0.000 0.293 173 A C -1.533 176.127 177.584 0.127 0.000 1.087 173 A CA -0.910 51.344 52.037 0.361 0.000 0.692 173 A CB 2.220 21.314 19.000 0.157 0.000 1.291 173 A HN 0.762 nan 8.150 nan 0.000 0.407 174 R N 0.744 121.190 120.500 -0.090 0.000 2.604 174 R HA 0.642 4.982 4.340 -0.000 0.000 0.281 174 R C -2.143 174.124 176.300 -0.054 0.000 1.020 174 R CA -0.614 55.325 56.100 -0.267 0.000 0.899 174 R CB 1.225 30.991 30.300 -0.890 0.000 1.205 174 R HN 0.573 nan 8.270 nan 0.000 0.450 175 I N 5.373 125.924 120.570 -0.032 0.000 2.354 175 I HA 0.440 4.610 4.170 -0.000 0.000 0.292 175 I C -0.048 176.091 176.117 0.036 0.000 0.989 175 I CA -0.253 61.053 61.300 0.009 0.000 1.188 175 I CB 1.622 39.615 38.000 -0.012 0.000 1.342 175 I HN 0.504 nan 8.210 nan 0.000 0.457 176 I N 0.000 120.639 120.570 0.115 0.000 2.984 176 I HA 0.000 4.170 4.170 -0.000 0.000 0.288 176 I CA 0.000 61.368 61.300 0.113 0.000 1.566 176 I CB 0.000 38.119 38.000 0.199 0.000 1.214 176 I HN 0.000 nan 8.210 nan 0.000 0.494