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 2cly_1_E DATA FIRST_RESID 3 DATA SEQUENCE RKLALKTIDW VAFGEIIPRN QKAVANSLKS WNETLTSRLA TLPEKPPAID DATA SEQUENCE WAYYKANVAK AGLVDDFEKK FNALKVPIPE DKYTAQVDAE EKEDVKSCAE DATA SEQUENCE FLTQSKTRIQ EYEKELEKMR N 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 3 R HA 0.000 nan 4.340 nan 0.000 0.208 3 R C 0.000 176.303 176.300 0.005 0.000 0.893 3 R CA 0.000 56.103 56.100 0.004 0.000 0.921 3 R CB 0.000 30.302 30.300 0.003 0.000 0.687 4 K N 2.772 123.175 120.400 0.004 0.000 2.416 4 K HA 0.148 4.474 4.320 0.010 0.000 0.283 4 K C -0.390 176.212 176.600 0.004 0.000 1.037 4 K CA -0.067 56.222 56.287 0.004 0.000 0.995 4 K CB 0.767 33.269 32.500 0.003 0.000 0.938 4 K HN 0.115 nan 8.250 nan 0.000 0.475 5 L N 3.507 124.732 121.223 0.003 0.000 2.485 5 L HA 0.221 4.567 4.340 0.010 0.000 0.279 5 L C -0.423 176.448 176.870 0.001 0.000 1.124 5 L CA 0.028 54.870 54.840 0.002 0.000 0.888 5 L CB 0.234 42.293 42.059 -0.001 0.000 1.217 5 L HN 0.624 nan 8.230 nan 0.000 0.464 6 A N 5.721 128.542 122.820 0.003 0.000 2.299 6 A HA 0.840 5.166 4.320 0.010 0.000 0.332 6 A C -0.532 177.053 177.584 0.003 0.000 1.131 6 A CA -0.747 51.292 52.037 0.002 0.000 0.844 6 A CB 1.233 20.235 19.000 0.002 0.000 1.251 6 A HN 0.826 nan 8.150 nan 0.000 0.486 7 L N -0.563 120.661 121.223 0.001 0.000 2.539 7 L HA 0.662 5.008 4.340 0.010 0.000 0.251 7 L C -0.425 176.442 176.870 -0.005 0.000 1.382 7 L CA -0.766 54.074 54.840 0.001 0.000 1.448 7 L CB 1.341 43.402 42.059 0.003 0.000 1.824 7 L HN 0.660 nan 8.230 nan 0.000 0.544 8 K N -0.217 120.175 120.400 -0.012 0.000 2.553 8 K HA 0.366 4.692 4.320 0.010 0.000 0.250 8 K C -1.411 175.163 176.600 -0.043 0.000 0.953 8 K CA -0.510 55.762 56.287 -0.026 0.000 0.800 8 K CB 2.118 34.598 32.500 -0.032 0.000 1.243 8 K HN 0.459 nan 8.250 nan 0.000 0.435 9 T N 2.509 117.040 114.554 -0.038 0.000 2.932 9 T HA 0.242 4.598 4.350 0.010 0.000 0.312 9 T C 0.314 174.939 174.700 -0.124 0.000 1.071 9 T CA 0.004 62.078 62.100 -0.043 0.000 1.128 9 T CB 0.269 69.125 68.868 -0.020 0.000 0.984 9 T HN 0.325 nan 8.240 nan 0.000 0.549 10 I N 1.987 122.440 120.570 -0.196 0.000 2.468 10 I HA 0.207 4.383 4.170 0.010 0.000 0.284 10 I C -0.632 175.219 176.117 -0.443 0.000 1.038 10 I CA -0.890 60.116 61.300 -0.491 0.000 1.083 10 I CB 1.595 38.934 38.000 -1.101 0.000 1.223 10 I HN 0.437 nan 8.210 nan 0.000 0.443 11 D N 5.649 125.905 120.400 -0.241 0.000 2.357 11 D HA 0.001 4.647 4.640 0.010 0.000 0.265 11 D C 0.466 176.711 176.300 -0.092 0.000 1.334 11 D CA 0.326 54.275 54.000 -0.086 0.000 0.984 11 D CB 0.352 41.136 40.800 -0.027 0.000 1.077 11 D HN 0.451 nan 8.370 nan 0.000 0.514 12 W N 1.777 123.107 121.300 0.050 0.000 2.436 12 W HA -0.086 4.580 4.660 0.010 0.000 0.284 12 W C 2.215 178.823 176.519 0.148 0.000 1.225 12 W CA -0.006 57.387 57.345 0.079 0.000 1.271 12 W CB -0.287 29.171 29.460 -0.004 0.000 1.114 12 W HN 0.232 nan 8.180 nan 0.000 0.559 13 V N 0.765 120.850 119.914 0.286 0.000 2.332 13 V HA -0.332 3.795 4.120 0.010 0.000 0.248 13 V C 2.316 178.498 176.094 0.146 0.000 1.055 13 V CA 2.187 64.600 62.300 0.188 0.000 1.038 13 V CB -1.095 30.802 31.823 0.124 0.000 0.651 13 V HN 0.200 nan 8.190 nan 0.000 0.450 14 A N -0.869 122.018 122.820 0.112 0.000 1.902 14 A HA -0.233 4.094 4.320 0.010 0.000 0.217 14 A C 2.072 179.707 177.584 0.085 0.000 1.181 14 A CA 2.008 54.083 52.037 0.064 0.000 0.623 14 A CB -0.757 18.256 19.000 0.021 0.000 0.818 14 A HN 0.558 nan 8.150 nan 0.000 0.443 15 F N 1.080 121.007 119.950 -0.039 0.000 2.011 15 F HA -0.153 4.381 4.527 0.010 0.000 0.296 15 F C 2.400 178.224 175.800 0.041 0.000 1.144 15 F CA 2.249 60.234 58.000 -0.026 0.000 1.185 15 F CB -0.891 38.084 39.000 -0.041 0.000 0.961 15 F HN 0.206 nan 8.300 nan 0.000 0.485 16 G N -0.935 108.002 108.800 0.229 0.000 2.485 16 G HA2 -0.329 3.637 3.960 0.010 0.000 0.221 16 G HA3 -0.329 3.637 3.960 0.010 0.000 0.221 16 G C 1.483 176.365 174.900 -0.030 0.000 1.115 16 G CA 0.878 46.021 45.100 0.072 0.000 0.751 16 G HN 0.543 nan 8.290 nan 0.000 0.567 17 E N -0.144 120.052 120.200 -0.006 0.000 2.478 17 E HA 0.059 4.415 4.350 0.010 0.000 0.198 17 E C 1.860 178.422 176.600 -0.064 0.000 1.046 17 E CA 0.505 56.894 56.400 -0.019 0.000 0.870 17 E CB -0.043 29.660 29.700 0.005 0.000 0.818 17 E HN 0.725 nan 8.360 nan 0.000 0.527 18 I N -1.720 118.778 120.570 -0.119 0.000 4.219 18 I HA 0.233 4.409 4.170 0.010 0.000 0.329 18 I C 0.004 176.016 176.117 -0.176 0.000 1.427 18 I CA -0.665 60.554 61.300 -0.135 0.000 1.151 18 I CB 0.559 38.486 38.000 -0.123 0.000 1.369 18 I HN -0.166 nan 8.210 nan 0.000 0.521 19 I N 0.675 121.119 120.570 -0.211 0.000 2.395 19 I HA 0.596 4.772 4.170 0.010 0.000 0.289 19 I C -2.230 173.816 176.117 -0.119 0.000 1.023 19 I CA -1.729 59.453 61.300 -0.196 0.000 1.350 19 I CB -0.205 37.640 38.000 -0.258 0.000 1.409 19 I HN -0.090 nan 8.210 nan 0.000 0.507 20 P HA 0.177 nan 4.420 nan 0.000 0.267 20 P C 0.539 177.808 177.300 -0.051 0.000 1.200 20 P CA -0.256 62.804 63.100 -0.065 0.000 0.772 20 P CB 0.595 32.260 31.700 -0.057 0.000 0.855 21 R N 1.837 122.315 120.500 -0.036 0.000 2.103 21 R HA -0.162 4.184 4.340 0.010 0.000 0.242 21 R C 1.205 177.493 176.300 -0.021 0.000 1.142 21 R CA 1.597 57.682 56.100 -0.025 0.000 0.960 21 R CB -0.460 29.830 30.300 -0.016 0.000 0.858 21 R HN 0.578 nan 8.270 nan 0.000 0.439 22 N N 0.444 119.131 118.700 -0.022 0.000 2.521 22 N HA -0.095 4.651 4.740 0.010 0.000 0.188 22 N C 0.851 176.349 175.510 -0.019 0.000 1.146 22 N CA 0.690 53.730 53.050 -0.017 0.000 0.893 22 N CB 0.220 38.698 38.487 -0.016 0.000 0.975 22 N HN 0.353 nan 8.380 nan 0.000 0.451 23 Q N -0.287 119.497 119.800 -0.027 0.000 2.157 23 Q HA 0.140 4.486 4.340 0.010 0.000 0.235 23 Q C 1.431 177.416 176.000 -0.026 0.000 0.803 23 Q CA -0.132 55.654 55.803 -0.028 0.000 0.967 23 Q CB 0.799 29.510 28.738 -0.044 0.000 1.150 23 Q HN 0.336 nan 8.270 nan 0.000 0.482 24 K N 1.754 122.139 120.400 -0.025 0.000 2.059 24 K HA -0.230 4.096 4.320 0.010 0.000 0.212 24 K C 1.884 178.494 176.600 0.017 0.000 1.050 24 K CA 1.621 57.900 56.287 -0.013 0.000 0.927 24 K CB 0.024 32.520 32.500 -0.006 0.000 0.714 24 K HN 0.138 nan 8.250 nan 0.000 0.447 25 A N 0.829 123.658 122.820 0.014 0.000 1.859 25 A HA -0.204 4.122 4.320 0.010 0.000 0.218 25 A C 2.295 179.902 177.584 0.039 0.000 1.209 25 A CA 2.332 54.383 52.037 0.023 0.000 0.639 25 A CB -1.106 17.900 19.000 0.010 0.000 0.835 25 A HN 0.202 nan 8.150 nan 0.000 0.450 26 V N -0.075 119.856 119.914 0.029 0.000 2.250 26 V HA -0.348 3.779 4.120 0.010 0.000 0.250 26 V C 3.060 179.215 176.094 0.102 0.000 1.060 26 V CA 2.475 64.801 62.300 0.043 0.000 1.030 26 V CB -1.546 30.291 31.823 0.024 0.000 0.643 26 V HN 0.703 nan 8.190 nan 0.000 0.445 27 A N 0.439 123.323 122.820 0.106 0.000 1.865 27 A HA -0.273 4.053 4.320 0.010 0.000 0.217 27 A C 2.090 179.882 177.584 0.346 0.000 1.191 27 A CA 2.163 54.341 52.037 0.235 0.000 0.623 27 A CB -0.823 18.182 19.000 0.007 0.000 0.826 27 A HN 0.639 nan 8.150 nan 0.000 0.444 28 N N 0.129 118.956 118.700 0.212 0.000 2.037 28 N HA -0.172 4.574 4.740 0.010 0.000 0.196 28 N C 2.033 177.637 175.510 0.157 0.000 1.034 28 N CA 1.771 54.927 53.050 0.176 0.000 0.861 28 N CB -0.709 37.839 38.487 0.101 0.000 1.039 28 N HN 0.443 nan 8.380 nan 0.000 0.427 29 S N 0.486 116.258 115.700 0.121 0.000 2.383 29 S HA -0.053 4.424 4.470 0.010 0.000 0.229 29 S C 1.877 176.567 174.600 0.151 0.000 1.030 29 S CA 0.512 58.767 58.200 0.091 0.000 1.002 29 S CB -0.149 63.068 63.200 0.028 0.000 0.829 29 S HN 0.107 nan 8.310 nan 0.000 0.467 30 L N 1.916 123.264 121.223 0.208 0.000 2.027 30 L HA 0.022 4.369 4.340 0.010 0.000 0.206 30 L C 2.341 179.366 176.870 0.259 0.000 1.074 30 L CA 1.730 56.732 54.840 0.270 0.000 0.745 30 L CB -0.897 41.368 42.059 0.345 0.000 0.898 30 L HN 0.147 nan 8.230 nan 0.000 0.433 31 K N -0.337 120.200 120.400 0.228 0.000 2.000 31 K HA -0.215 4.111 4.320 0.010 0.000 0.218 31 K C 2.168 178.758 176.600 -0.018 0.000 1.053 31 K CA 2.169 58.489 56.287 0.055 0.000 0.946 31 K CB -0.483 32.049 32.500 0.053 0.000 0.723 31 K HN 0.547 nan 8.250 nan 0.000 0.446 32 S N -0.008 115.724 115.700 0.052 0.000 2.406 32 S HA -0.138 4.338 4.470 0.010 0.000 0.228 32 S C 1.901 176.578 174.600 0.128 0.000 1.020 32 S CA 0.492 58.715 58.200 0.037 0.000 0.965 32 S CB -0.832 62.398 63.200 0.050 0.000 0.798 32 S HN 0.510 nan 8.310 nan 0.000 0.488 33 W N 3.139 124.428 121.300 -0.019 0.000 2.317 33 W HA -0.279 4.386 4.660 0.010 0.000 0.318 33 W C 2.399 178.908 176.519 -0.016 0.000 1.227 33 W CA 1.764 59.102 57.345 -0.011 0.000 1.269 33 W CB -0.582 28.882 29.460 0.007 0.000 1.155 33 W HN 0.426 nan 8.180 nan 0.000 0.484 34 N N 0.933 119.666 118.700 0.055 0.000 2.036 34 N HA -0.256 4.490 4.740 0.010 0.000 0.195 34 N C 1.512 176.942 175.510 -0.134 0.000 1.037 34 N CA 2.530 55.547 53.050 -0.055 0.000 0.855 34 N CB -0.733 37.819 38.487 0.107 0.000 1.033 34 N HN 0.355 nan 8.380 nan 0.000 0.423 35 E N -0.502 119.612 120.200 -0.144 0.000 2.023 35 E HA -0.152 4.204 4.350 0.010 0.000 0.196 35 E C 1.992 178.505 176.600 -0.145 0.000 1.003 35 E CA 2.087 58.387 56.400 -0.167 0.000 0.809 35 E CB -0.327 29.263 29.700 -0.183 0.000 0.755 35 E HN 0.415 nan 8.360 nan 0.000 0.449 36 T N 1.763 116.243 114.554 -0.123 0.000 2.565 36 T HA -0.243 4.113 4.350 0.010 0.000 0.265 36 T C 1.938 176.491 174.700 -0.245 0.000 1.082 36 T CA 1.456 63.470 62.100 -0.143 0.000 1.173 36 T CB -0.546 68.263 68.868 -0.098 0.000 0.864 36 T HN 0.092 nan 8.240 nan 0.000 0.425 37 L N 0.520 121.501 121.223 -0.404 0.000 2.021 37 L HA -0.213 4.133 4.340 0.010 0.000 0.215 37 L C 2.929 179.653 176.870 -0.243 0.000 1.074 37 L CA 1.631 56.209 54.840 -0.436 0.000 0.760 37 L CB -1.263 40.449 42.059 -0.578 0.000 0.889 37 L HN 0.379 nan 8.230 nan 0.000 0.433 38 T N -0.497 113.947 114.554 -0.183 0.000 2.595 38 T HA -0.204 4.152 4.350 0.010 0.000 0.264 38 T C 2.047 176.683 174.700 -0.107 0.000 1.058 38 T CA 1.930 63.958 62.100 -0.121 0.000 1.166 38 T CB -0.398 68.408 68.868 -0.104 0.000 0.863 38 T HN 0.512 nan 8.240 nan 0.000 0.415 39 S N 1.954 117.589 115.700 -0.108 0.000 2.387 39 S HA -0.196 4.281 4.470 0.010 0.000 0.230 39 S C 1.988 176.537 174.600 -0.085 0.000 1.035 39 S CA 1.361 59.509 58.200 -0.087 0.000 1.014 39 S CB -0.436 62.716 63.200 -0.080 0.000 0.836 39 S HN 0.310 nan 8.310 nan 0.000 0.466 40 R N 1.345 121.778 120.500 -0.111 0.000 2.070 40 R HA 0.064 4.411 4.340 0.010 0.000 0.233 40 R C 2.118 178.367 176.300 -0.086 0.000 1.137 40 R CA 1.232 57.269 56.100 -0.105 0.000 0.945 40 R CB -1.155 29.055 30.300 -0.150 0.000 0.845 40 R HN 0.383 nan 8.270 nan 0.000 0.430 41 L N 0.406 121.573 121.223 -0.093 0.000 2.083 41 L HA 0.019 4.365 4.340 0.010 0.000 0.209 41 L C 2.252 179.092 176.870 -0.051 0.000 1.083 41 L CA 1.975 56.773 54.840 -0.070 0.000 0.752 41 L CB -0.886 41.130 42.059 -0.072 0.000 0.899 41 L HN 0.372 nan 8.230 nan 0.000 0.433 42 A N -1.838 120.951 122.820 -0.053 0.000 1.948 42 A HA -0.247 4.080 4.320 0.010 0.000 0.220 42 A C 2.317 179.880 177.584 -0.035 0.000 1.177 42 A CA 2.471 54.484 52.037 -0.041 0.000 0.636 42 A CB -0.968 18.006 19.000 -0.044 0.000 0.815 42 A HN 0.451 nan 8.150 nan 0.000 0.449 43 T N -0.306 114.224 114.554 -0.039 0.000 2.643 43 T HA 0.097 4.453 4.350 0.010 0.000 0.256 43 T C 0.831 175.514 174.700 -0.027 0.000 1.061 43 T CA 0.445 62.526 62.100 -0.032 0.000 1.163 43 T CB -0.335 68.512 68.868 -0.035 0.000 0.865 43 T HN 0.262 nan 8.240 nan 0.000 0.407 44 L N 4.384 125.589 121.223 -0.030 0.000 2.638 44 L HA 0.127 4.473 4.340 0.010 0.000 0.273 44 L C -1.765 175.094 176.870 -0.017 0.000 1.147 44 L CA -1.354 53.473 54.840 -0.023 0.000 0.941 44 L CB 0.080 42.123 42.059 -0.026 0.000 1.251 44 L HN 0.247 nan 8.230 nan 0.000 0.479 45 P HA -0.037 nan 4.420 nan 0.000 0.265 45 P C 0.527 177.827 177.300 0.001 0.000 1.187 45 P CA -0.227 62.871 63.100 -0.004 0.000 0.766 45 P CB 0.734 32.435 31.700 0.000 0.000 0.820 46 E N 2.451 122.652 120.200 0.002 0.000 2.110 46 E HA -0.209 4.148 4.350 0.010 0.000 0.225 46 E C 0.486 177.094 176.600 0.014 0.000 1.063 46 E CA 1.758 58.162 56.400 0.006 0.000 0.906 46 E CB -0.379 29.327 29.700 0.009 0.000 0.795 46 E HN 0.588 nan 8.360 nan 0.000 0.479 47 K N 0.429 120.843 120.400 0.023 0.000 2.280 47 K HA 0.385 4.712 4.320 0.010 0.000 0.234 47 K C -2.251 174.374 176.600 0.042 0.000 1.028 47 K CA -1.821 54.489 56.287 0.039 0.000 0.882 47 K CB 1.416 33.947 32.500 0.053 0.000 1.194 47 K HN 0.020 nan 8.250 nan 0.000 0.458 48 P HA 0.352 nan 4.420 nan 0.000 0.281 48 P C -2.607 174.722 177.300 0.048 0.000 1.281 48 P CA -1.307 61.826 63.100 0.055 0.000 0.811 48 P CB -0.528 31.222 31.700 0.083 0.000 1.154 49 P HA 0.273 nan 4.420 nan 0.000 0.272 49 P C -0.740 176.558 177.300 -0.004 0.000 1.240 49 P CA -0.248 62.854 63.100 0.003 0.000 0.791 49 P CB 0.011 31.698 31.700 -0.022 0.000 0.978 50 A N 2.095 124.905 122.820 -0.016 0.000 2.309 50 A HA 0.309 4.635 4.320 0.010 0.000 0.290 50 A C 0.119 177.587 177.584 -0.194 0.000 1.206 50 A CA -0.481 51.528 52.037 -0.047 0.000 0.850 50 A CB -0.737 18.277 19.000 0.024 0.000 1.118 50 A HN 0.505 nan 8.150 nan 0.000 0.523 51 I N 2.562 122.880 120.570 -0.420 0.000 2.769 51 I HA -0.096 4.080 4.170 0.010 0.000 0.285 51 I C 0.535 176.203 176.117 -0.749 0.000 1.173 51 I CA 0.578 61.444 61.300 -0.723 0.000 1.389 51 I CB 0.243 37.379 38.000 -1.439 0.000 1.404 51 I HN 0.643 nan 8.210 nan 0.000 0.544 52 D N 6.619 126.846 120.400 -0.287 0.000 2.416 52 D HA -0.009 4.638 4.640 0.010 0.000 0.240 52 D C 0.616 176.941 176.300 0.042 0.000 1.250 52 D CA -0.168 53.765 54.000 -0.111 0.000 0.967 52 D CB 0.209 40.963 40.800 -0.077 0.000 1.059 52 D HN 0.398 nan 8.370 nan 0.000 0.512 53 W N 3.451 124.863 121.300 0.186 0.000 2.358 53 W HA -0.095 4.577 4.660 0.020 0.000 0.303 53 W C 2.512 179.127 176.519 0.159 0.000 1.208 53 W CA 0.824 58.288 57.345 0.197 0.000 1.274 53 W CB -0.704 28.813 29.460 0.095 0.000 1.138 53 W HN 0.496 nan 8.180 nan 0.000 0.515 54 A N 0.713 123.723 122.820 0.317 0.000 1.870 54 A HA -0.385 3.941 4.320 0.010 0.000 0.219 54 A C 1.832 179.493 177.584 0.130 0.000 1.224 54 A CA 2.293 54.442 52.037 0.186 0.000 0.650 54 A CB -1.783 17.299 19.000 0.137 0.000 0.836 54 A HN 0.505 nan 8.150 nan 0.000 0.454 55 Y N -0.943 119.339 120.300 -0.030 0.000 2.114 55 Y HA -0.334 4.222 4.550 0.011 0.000 0.282 55 Y C 2.249 178.047 175.900 -0.171 0.000 1.165 55 Y CA 2.270 60.277 58.100 -0.155 0.000 1.148 55 Y CB -0.679 37.596 38.460 -0.308 0.000 0.972 55 Y HN 0.414 nan 8.280 nan 0.000 0.504 56 Y N 0.458 120.767 120.300 0.015 0.000 2.145 56 Y HA -0.250 4.307 4.550 0.012 0.000 0.286 56 Y C 2.756 178.598 175.900 -0.096 0.000 1.145 56 Y CA 1.976 60.025 58.100 -0.084 0.000 1.148 56 Y CB -0.457 38.048 38.460 0.074 0.000 0.981 56 Y HN 0.088 nan 8.280 nan 0.000 0.507 57 K N 0.426 120.917 120.400 0.152 0.000 2.009 57 K HA -0.244 4.082 4.320 0.010 0.000 0.210 57 K C 2.326 178.914 176.600 -0.020 0.000 1.049 57 K CA 1.351 57.688 56.287 0.082 0.000 0.929 57 K CB -0.403 32.162 32.500 0.109 0.000 0.714 57 K HN 0.266 nan 8.250 nan 0.000 0.440 58 A N 1.382 124.159 122.820 -0.072 0.000 1.948 58 A HA -0.193 4.133 4.320 0.010 0.000 0.220 58 A C 1.268 178.752 177.584 -0.166 0.000 1.177 58 A CA 2.104 54.072 52.037 -0.115 0.000 0.636 58 A CB -0.397 18.526 19.000 -0.129 0.000 0.815 58 A HN 0.580 nan 8.150 nan 0.000 0.449 59 N N -1.526 117.011 118.700 -0.272 0.000 2.159 59 N HA 0.172 4.918 4.740 0.010 0.000 0.217 59 N C -0.391 175.030 175.510 -0.149 0.000 1.223 59 N CA -0.053 52.851 53.050 -0.242 0.000 0.896 59 N CB 0.314 38.584 38.487 -0.361 0.000 1.064 59 N HN 0.154 nan 8.380 nan 0.000 0.518 60 V N 1.693 121.550 119.914 -0.095 0.000 2.470 60 V HA 0.302 4.428 4.120 0.010 0.000 0.276 60 V C 1.359 177.425 176.094 -0.045 0.000 1.040 60 V CA -0.087 62.193 62.300 -0.035 0.000 1.008 60 V CB 0.877 32.704 31.823 0.006 0.000 0.990 60 V HN 0.290 nan 8.190 nan 0.000 0.477 61 A N 4.933 127.729 122.820 -0.040 0.000 1.970 61 A HA 0.007 4.333 4.320 0.010 0.000 0.216 61 A C 1.386 178.947 177.584 -0.038 0.000 1.170 61 A CA 0.590 52.605 52.037 -0.038 0.000 0.645 61 A CB -0.068 18.913 19.000 -0.030 0.000 0.816 61 A HN 0.715 nan 8.150 nan 0.000 0.447 62 K N 0.962 121.335 120.400 -0.045 0.000 2.350 62 K HA 0.419 4.745 4.320 0.010 0.000 0.279 62 K C 0.111 176.677 176.600 -0.057 0.000 1.027 62 K CA 0.006 56.264 56.287 -0.049 0.000 0.969 62 K CB 0.498 32.963 32.500 -0.058 0.000 0.954 62 K HN 0.264 nan 8.250 nan 0.000 0.474 63 A N 3.076 125.869 122.820 -0.044 0.000 2.498 63 A HA 0.330 4.656 4.320 0.010 0.000 0.239 63 A C 1.296 178.851 177.584 -0.049 0.000 1.068 63 A CA 0.579 52.592 52.037 -0.039 0.000 0.766 63 A CB -0.431 18.552 19.000 -0.028 0.000 1.003 63 A HN 1.119 nan 8.150 nan 0.000 0.497 64 G N 1.143 109.917 108.800 -0.043 0.000 2.300 64 G HA2 -0.381 3.585 3.960 0.010 0.000 0.267 64 G HA3 -0.381 3.585 3.960 0.010 0.000 0.267 64 G C 1.060 175.921 174.900 -0.066 0.000 0.980 64 G CA 1.222 46.297 45.100 -0.041 0.000 0.635 64 G HN 1.459 nan 8.290 nan 0.000 0.552 65 L N 0.626 121.779 121.223 -0.116 0.000 1.944 65 L HA -0.122 4.224 4.340 0.010 0.000 0.218 65 L C 2.944 179.651 176.870 -0.271 0.000 1.075 65 L CA 2.939 57.631 54.840 -0.247 0.000 0.767 65 L CB -0.662 41.193 42.059 -0.340 0.000 0.890 65 L HN 0.222 nan 8.230 nan 0.000 0.434 66 V N 0.393 120.195 119.914 -0.187 0.000 2.277 66 V HA -0.405 3.721 4.120 0.010 0.000 0.253 66 V C 2.308 178.417 176.094 0.026 0.000 1.067 66 V CA 2.239 64.549 62.300 0.016 0.000 1.047 66 V CB -1.043 30.860 31.823 0.134 0.000 0.649 66 V HN 0.587 nan 8.190 nan 0.000 0.447 67 D N -0.459 119.927 120.400 -0.023 0.000 2.123 67 D HA -0.175 4.471 4.640 0.010 0.000 0.196 67 D C 1.916 178.188 176.300 -0.047 0.000 0.992 67 D CA 1.699 55.666 54.000 -0.054 0.000 0.833 67 D CB -0.369 40.408 40.800 -0.038 0.000 0.954 67 D HN 0.528 nan 8.370 nan 0.000 0.455 68 D N -0.551 119.854 120.400 0.008 0.000 2.120 68 D HA -0.178 4.468 4.640 0.010 0.000 0.191 68 D C 1.935 178.345 176.300 0.183 0.000 0.994 68 D CA 0.833 54.885 54.000 0.086 0.000 0.838 68 D CB -0.221 40.653 40.800 0.123 0.000 0.976 68 D HN -0.016 nan 8.370 nan 0.000 0.447 69 F N 1.350 121.291 119.950 -0.015 0.000 2.087 69 F HA -0.162 4.362 4.527 -0.004 0.000 0.299 69 F C 2.488 178.167 175.800 -0.203 0.000 1.100 69 F CA 1.152 59.175 58.000 0.037 0.000 1.226 69 F CB -0.988 38.147 39.000 0.224 0.000 0.983 69 F HN 0.161 nan 8.300 nan 0.000 0.479 70 E N 0.301 120.214 120.200 -0.479 0.000 2.023 70 E HA -0.252 4.104 4.350 0.010 0.000 0.196 70 E C 2.221 178.560 176.600 -0.436 0.000 1.003 70 E CA 1.694 57.371 56.400 -1.204 0.000 0.809 70 E CB -0.052 28.947 29.700 -1.168 0.000 0.755 70 E HN 0.369 nan 8.360 nan 0.000 0.449 71 K N 0.598 120.861 120.400 -0.228 0.000 2.020 71 K HA -0.200 4.126 4.320 0.010 0.000 0.212 71 K C 2.275 178.861 176.600 -0.023 0.000 1.050 71 K CA 1.701 57.930 56.287 -0.097 0.000 0.929 71 K CB -0.140 32.325 32.500 -0.057 0.000 0.714 71 K HN -0.034 nan 8.250 nan 0.000 0.443 72 K N 0.019 120.429 120.400 0.017 0.000 2.063 72 K HA -0.166 4.160 4.320 0.010 0.000 0.208 72 K C 1.995 178.627 176.600 0.053 0.000 1.048 72 K CA 1.552 57.858 56.287 0.032 0.000 0.928 72 K CB -0.241 32.280 32.500 0.036 0.000 0.713 72 K HN 0.078 nan 8.250 nan 0.000 0.442 73 F N 2.443 122.370 119.950 -0.038 0.000 2.046 73 F HA -0.270 4.260 4.527 0.005 0.000 0.297 73 F C 1.817 177.628 175.800 0.018 0.000 1.123 73 F CA 1.604 59.622 58.000 0.031 0.000 1.199 73 F CB -0.265 38.849 39.000 0.191 0.000 0.972 73 F HN 0.047 nan 8.300 nan 0.000 0.474 74 N N 0.705 119.528 118.700 0.206 0.000 2.205 74 N HA -0.162 4.585 4.740 0.010 0.000 0.186 74 N C 1.778 177.267 175.510 -0.036 0.000 1.015 74 N CA 1.382 54.479 53.050 0.078 0.000 0.862 74 N CB -0.716 37.819 38.487 0.081 0.000 0.986 74 N HN 0.458 nan 8.380 nan 0.000 0.429 75 A N 0.316 123.113 122.820 -0.039 0.000 2.119 75 A HA 0.058 4.384 4.320 0.010 0.000 0.216 75 A C 0.978 178.514 177.584 -0.080 0.000 1.152 75 A CA -0.126 51.882 52.037 -0.049 0.000 0.708 75 A CB -0.245 18.737 19.000 -0.031 0.000 0.805 75 A HN 0.255 nan 8.150 nan 0.000 0.460 76 L N 0.924 122.069 121.223 -0.131 0.000 2.418 76 L HA 0.205 4.551 4.340 0.010 0.000 0.274 76 L C -0.210 176.574 176.870 -0.144 0.000 1.135 76 L CA 0.192 54.947 54.840 -0.142 0.000 0.870 76 L CB 0.354 42.306 42.059 -0.179 0.000 1.154 76 L HN 0.104 nan 8.230 nan 0.000 0.462 77 K N 5.329 125.673 120.400 -0.094 0.000 2.266 77 K HA 0.317 4.643 4.320 0.010 0.000 0.274 77 K C -0.910 175.648 176.600 -0.069 0.000 1.090 77 K CA -0.653 55.588 56.287 -0.076 0.000 0.925 77 K CB 1.041 33.510 32.500 -0.051 0.000 1.225 77 K HN 0.441 nan 8.250 nan 0.000 0.458 78 V N 5.346 125.213 119.914 -0.077 0.000 2.470 78 V HA 0.091 4.217 4.120 0.010 0.000 0.276 78 V C -1.710 174.363 176.094 -0.035 0.000 1.040 78 V CA -1.500 60.765 62.300 -0.058 0.000 1.008 78 V CB 0.076 31.861 31.823 -0.063 0.000 0.990 78 V HN 0.640 nan 8.190 nan 0.000 0.477 79 P HA 0.376 nan 4.420 nan 0.000 0.275 79 P C -0.489 176.810 177.300 -0.002 0.000 1.227 79 P CA -0.339 62.754 63.100 -0.011 0.000 0.781 79 P CB 0.470 32.167 31.700 -0.006 0.000 0.906 80 I N 3.843 124.414 120.570 0.002 0.000 2.371 80 I HA 0.207 4.383 4.170 0.010 0.000 0.290 80 I C -1.588 174.545 176.117 0.027 0.000 1.028 80 I CA -2.038 59.270 61.300 0.013 0.000 1.345 80 I CB -0.029 37.977 38.000 0.010 0.000 1.407 80 I HN 0.244 nan 8.210 nan 0.000 0.501 81 P HA 0.070 nan 4.420 nan 0.000 0.263 81 P C -0.481 176.868 177.300 0.081 0.000 1.195 81 P CA -0.074 63.074 63.100 0.080 0.000 0.762 81 P CB 0.344 32.113 31.700 0.116 0.000 0.799 82 E N 1.460 121.686 120.200 0.042 0.000 2.414 82 E HA -0.041 4.316 4.350 0.010 0.000 0.263 82 E C 0.150 176.712 176.600 -0.062 0.000 1.000 82 E CA -0.136 56.249 56.400 -0.026 0.000 0.914 82 E CB 0.347 29.994 29.700 -0.089 0.000 0.948 82 E HN 0.401 nan 8.360 nan 0.000 0.444 83 D N 3.411 123.779 120.400 -0.054 0.000 2.662 83 D HA -0.047 4.600 4.640 0.010 0.000 0.228 83 D C 0.184 176.285 176.300 -0.332 0.000 1.093 83 D CA 0.058 54.016 54.000 -0.069 0.000 1.075 83 D CB -0.183 40.635 40.800 0.029 0.000 1.122 83 D HN 0.329 nan 8.370 nan 0.000 0.475 84 K N 1.075 120.968 120.400 -0.846 0.000 2.745 84 K HA 0.028 4.354 4.320 0.010 0.000 0.223 84 K C -0.156 176.004 176.600 -0.733 0.000 1.057 84 K CA -0.048 55.807 56.287 -0.720 0.000 1.217 84 K CB -0.227 31.930 32.500 -0.570 0.000 0.993 84 K HN 0.310 nan 8.250 nan 0.000 0.478 85 Y N -0.650 119.664 120.300 0.024 0.000 2.527 85 Y HA 0.157 4.713 4.550 0.010 0.000 0.247 85 Y C 0.375 176.292 175.900 0.029 0.000 1.138 85 Y CA -0.803 57.315 58.100 0.029 0.000 1.228 85 Y CB 0.671 39.156 38.460 0.041 0.000 1.252 85 Y HN -0.055 nan 8.280 nan 0.000 0.531 86 T N 1.670 116.283 114.554 0.097 0.000 4.475 86 T HA 0.260 4.616 4.350 0.010 0.000 0.254 86 T C 1.385 176.107 174.700 0.037 0.000 1.160 86 T CA 0.541 62.680 62.100 0.066 0.000 1.091 86 T CB 0.033 68.929 68.868 0.047 0.000 1.377 86 T HN 0.481 nan 8.240 nan 0.000 1.057 87 A N 1.310 124.159 122.820 0.049 0.000 2.132 87 A HA 0.042 4.368 4.320 0.010 0.000 0.213 87 A C 2.274 179.880 177.584 0.038 0.000 1.154 87 A CA 0.349 52.407 52.037 0.035 0.000 0.753 87 A CB -0.214 18.809 19.000 0.039 0.000 0.826 87 A HN 0.517 nan 8.150 nan 0.000 0.469 88 Q N 0.281 120.112 119.800 0.051 0.000 1.998 88 Q HA -0.190 4.157 4.340 0.010 0.000 0.209 88 Q C 1.798 177.818 176.000 0.033 0.000 1.002 88 Q CA 2.590 58.421 55.803 0.047 0.000 0.858 88 Q CB -1.004 27.770 28.738 0.059 0.000 0.932 88 Q HN 0.273 nan 8.270 nan 0.000 0.416 89 V N 1.473 121.405 119.914 0.030 0.000 2.409 89 V HA -0.368 3.758 4.120 0.010 0.000 0.261 89 V C 1.557 177.660 176.094 0.015 0.000 1.099 89 V CA 2.420 64.732 62.300 0.020 0.000 1.100 89 V CB -0.591 31.243 31.823 0.017 0.000 0.677 89 V HN 0.522 nan 8.190 nan 0.000 0.460 90 D N -0.531 119.879 120.400 0.016 0.000 2.369 90 D HA 0.061 4.707 4.640 0.010 0.000 0.231 90 D C 2.180 178.487 176.300 0.012 0.000 0.967 90 D CA 1.128 55.135 54.000 0.012 0.000 0.905 90 D CB -0.279 40.527 40.800 0.011 0.000 1.044 90 D HN 0.462 nan 8.370 nan 0.000 0.487 91 A N 1.467 124.296 122.820 0.016 0.000 2.093 91 A HA -0.263 4.063 4.320 0.010 0.000 0.222 91 A C 2.033 179.623 177.584 0.011 0.000 1.162 91 A CA 1.867 53.912 52.037 0.014 0.000 0.655 91 A CB -0.612 18.400 19.000 0.019 0.000 0.805 91 A HN 0.314 nan 8.150 nan 0.000 0.461 92 E N -0.120 120.087 120.200 0.012 0.000 2.004 92 E HA -0.184 4.172 4.350 0.010 0.000 0.192 92 E C 1.812 178.414 176.600 0.004 0.000 0.987 92 E CA 1.044 57.448 56.400 0.007 0.000 0.822 92 E CB -0.258 29.447 29.700 0.009 0.000 0.779 92 E HN 0.651 nan 8.360 nan 0.000 0.458 93 E N 0.518 120.721 120.200 0.006 0.000 2.236 93 E HA -0.279 4.077 4.350 0.010 0.000 0.205 93 E C 2.104 178.707 176.600 0.005 0.000 1.028 93 E CA 1.524 57.927 56.400 0.005 0.000 0.827 93 E CB -0.071 29.632 29.700 0.006 0.000 0.735 93 E HN 0.232 nan 8.360 nan 0.000 0.470 94 K N 0.492 120.895 120.400 0.004 0.000 2.031 94 K HA -0.184 4.142 4.320 0.010 0.000 0.205 94 K C 2.232 178.833 176.600 0.002 0.000 1.049 94 K CA 1.406 57.696 56.287 0.004 0.000 0.939 94 K CB -0.162 32.340 32.500 0.004 0.000 0.717 94 K HN 0.150 nan 8.250 nan 0.000 0.438 95 E N 1.637 121.837 120.200 -0.002 0.000 2.267 95 E HA -0.208 4.148 4.350 0.010 0.000 0.197 95 E C 0.917 177.514 176.600 -0.006 0.000 0.998 95 E CA 1.720 58.115 56.400 -0.008 0.000 0.830 95 E CB 0.054 29.745 29.700 -0.015 0.000 0.751 95 E HN 0.227 nan 8.360 nan 0.000 0.491 96 D N 0.495 120.895 120.400 -0.000 0.000 2.120 96 D HA -0.112 4.534 4.640 0.010 0.000 0.202 96 D C 2.187 178.494 176.300 0.013 0.000 0.972 96 D CA 1.387 55.390 54.000 0.005 0.000 0.837 96 D CB -0.577 40.226 40.800 0.005 0.000 0.989 96 D HN 0.227 nan 8.370 nan 0.000 0.469 97 V N 1.504 121.425 119.914 0.012 0.000 2.277 97 V HA -0.281 3.846 4.120 0.010 0.000 0.253 97 V C 2.325 178.432 176.094 0.021 0.000 1.067 97 V CA 1.711 64.020 62.300 0.015 0.000 1.047 97 V CB -0.585 31.244 31.823 0.011 0.000 0.649 97 V HN 0.101 nan 8.190 nan 0.000 0.447 98 K N -0.009 120.401 120.400 0.016 0.000 1.991 98 K HA -0.014 4.312 4.320 0.010 0.000 0.207 98 K C 2.558 179.176 176.600 0.030 0.000 1.045 98 K CA 1.495 57.794 56.287 0.020 0.000 0.937 98 K CB -0.786 31.718 32.500 0.007 0.000 0.720 98 K HN 0.419 nan 8.250 nan 0.000 0.438 99 S N 1.045 116.750 115.700 0.009 0.000 2.378 99 S HA -0.184 4.292 4.470 0.010 0.000 0.221 99 S C 2.195 176.833 174.600 0.063 0.000 1.037 99 S CA 1.797 59.996 58.200 -0.002 0.000 1.069 99 S CB -0.397 62.787 63.200 -0.027 0.000 1.006 99 S HN 0.426 nan 8.310 nan 0.000 0.423 100 C N 1.605 120.940 119.300 0.058 0.000 7.766 100 C HA 0.284 4.751 4.460 0.010 0.000 0.281 100 C C 2.716 177.764 174.990 0.096 0.000 1.189 100 C CA 0.097 59.164 59.018 0.082 0.000 2.010 100 C CB -1.747 26.022 27.740 0.049 0.000 1.795 100 C HN 0.682 nan 8.230 nan 0.000 0.299 101 A N 1.504 124.359 122.820 0.059 0.000 1.861 101 A HA -0.393 3.933 4.320 0.010 0.000 0.248 101 A C 1.878 179.496 177.584 0.057 0.000 2.075 101 A CA 3.113 55.176 52.037 0.045 0.000 0.818 101 A CB -1.573 17.445 19.000 0.030 0.000 0.844 101 A HN 0.823 nan 8.150 nan 0.000 0.498 102 E N -2.500 117.742 120.200 0.070 0.000 2.169 102 E HA -0.240 4.117 4.350 0.010 0.000 0.202 102 E C 1.713 178.389 176.600 0.127 0.000 1.016 102 E CA 1.776 58.226 56.400 0.083 0.000 0.817 102 E CB -0.217 29.538 29.700 0.091 0.000 0.736 102 E HN 0.742 nan 8.360 nan 0.000 0.462 103 F N -0.194 119.755 119.950 -0.003 0.000 2.490 103 F HA 0.154 4.687 4.527 0.010 0.000 0.280 103 F C 1.922 177.723 175.800 0.001 0.000 1.030 103 F CA -0.073 57.927 58.000 -0.000 0.000 1.367 103 F CB -0.021 38.980 39.000 0.000 0.000 1.131 103 F HN -0.112 nan 8.300 nan 0.000 0.632 104 L N 0.071 121.412 121.223 0.196 0.000 1.997 104 L HA -0.360 3.986 4.340 0.010 0.000 0.227 104 L C 2.019 178.893 176.870 0.005 0.000 1.087 104 L CA 2.600 57.497 54.840 0.095 0.000 0.797 104 L CB -0.848 41.255 42.059 0.073 0.000 0.902 104 L HN 0.244 nan 8.230 nan 0.000 0.441 105 T N -1.102 113.448 114.554 -0.007 0.000 2.590 105 T HA -0.284 4.072 4.350 0.010 0.000 0.257 105 T C 1.667 176.311 174.700 -0.093 0.000 1.080 105 T CA 1.538 63.615 62.100 -0.038 0.000 1.180 105 T CB -0.447 68.407 68.868 -0.024 0.000 0.865 105 T HN 0.355 nan 8.240 nan 0.000 0.403 106 Q N 0.455 120.185 119.800 -0.116 0.000 2.156 106 Q HA -0.206 4.140 4.340 0.010 0.000 0.211 106 Q C 2.513 178.352 176.000 -0.268 0.000 0.995 106 Q CA 2.060 57.757 55.803 -0.176 0.000 0.877 106 Q CB -0.366 28.268 28.738 -0.173 0.000 0.920 106 Q HN 0.454 nan 8.270 nan 0.000 0.416 107 S N -0.543 114.916 115.700 -0.402 0.000 2.345 107 S HA -0.160 4.317 4.470 0.010 0.000 0.220 107 S C 1.679 176.174 174.600 -0.176 0.000 1.031 107 S CA 1.478 59.440 58.200 -0.397 0.000 0.996 107 S CB -0.061 62.816 63.200 -0.539 0.000 0.882 107 S HN 0.307 nan 8.310 nan 0.000 0.445 108 K N 0.052 120.382 120.400 -0.116 0.000 2.074 108 K HA -0.119 4.207 4.320 0.010 0.000 0.209 108 K C 2.443 179.003 176.600 -0.066 0.000 1.048 108 K CA 1.834 58.087 56.287 -0.058 0.000 0.926 108 K CB -0.607 31.873 32.500 -0.033 0.000 0.713 108 K HN 0.526 nan 8.250 nan 0.000 0.444 109 T N 0.309 114.809 114.554 -0.091 0.000 2.708 109 T HA -0.139 4.217 4.350 0.010 0.000 0.266 109 T C 1.884 176.505 174.700 -0.132 0.000 1.037 109 T CA 0.992 63.036 62.100 -0.094 0.000 1.146 109 T CB -0.028 68.787 68.868 -0.088 0.000 0.865 109 T HN 0.117 nan 8.240 nan 0.000 0.435 110 R N 0.524 120.919 120.500 -0.175 0.000 2.096 110 R HA -0.046 4.301 4.340 0.010 0.000 0.240 110 R C 2.503 178.669 176.300 -0.224 0.000 1.139 110 R CA 1.646 57.577 56.100 -0.282 0.000 0.952 110 R CB -1.094 29.052 30.300 -0.255 0.000 0.854 110 R HN 0.497 nan 8.270 nan 0.000 0.436 111 I N 1.338 121.895 120.570 -0.021 0.000 2.286 111 I HA -0.300 3.876 4.170 0.010 0.000 0.248 111 I C 2.197 178.356 176.117 0.069 0.000 1.115 111 I CA 1.405 62.779 61.300 0.123 0.000 1.392 111 I CB -0.070 37.981 38.000 0.086 0.000 1.065 111 I HN 0.299 nan 8.210 nan 0.000 0.418 112 Q N 0.547 120.342 119.800 -0.008 0.000 1.993 112 Q HA -0.256 4.090 4.340 0.010 0.000 0.202 112 Q C 2.000 177.989 176.000 -0.018 0.000 0.984 112 Q CA 2.273 58.069 55.803 -0.011 0.000 0.837 112 Q CB -0.241 28.479 28.738 -0.031 0.000 0.902 112 Q HN 0.690 nan 8.270 nan 0.000 0.423 113 E N 0.001 120.151 120.200 -0.084 0.000 2.058 113 E HA -0.236 4.120 4.350 0.010 0.000 0.194 113 E C 1.894 178.473 176.600 -0.035 0.000 0.997 113 E CA 1.225 57.566 56.400 -0.099 0.000 0.801 113 E CB -0.927 28.668 29.700 -0.174 0.000 0.746 113 E HN 0.465 nan 8.360 nan 0.000 0.450 114 Y N 2.026 122.313 120.300 -0.021 0.000 2.062 114 Y HA -0.288 4.269 4.550 0.010 0.000 0.276 114 Y C 2.645 178.537 175.900 -0.013 0.000 1.189 114 Y CA 1.701 59.791 58.100 -0.017 0.000 1.130 114 Y CB -0.144 38.304 38.460 -0.019 0.000 0.959 114 Y HN 0.141 nan 8.280 nan 0.000 0.499 115 E N 0.166 120.466 120.200 0.166 0.000 2.031 115 E HA -0.264 4.093 4.350 0.010 0.000 0.193 115 E C 2.177 178.810 176.600 0.055 0.000 0.994 115 E CA 1.191 57.642 56.400 0.084 0.000 0.800 115 E CB -0.230 29.505 29.700 0.057 0.000 0.752 115 E HN 0.346 nan 8.360 nan 0.000 0.447 116 K N 0.860 121.283 120.400 0.038 0.000 2.160 116 K HA -0.253 4.073 4.320 0.010 0.000 0.206 116 K C 2.051 178.669 176.600 0.029 0.000 1.047 116 K CA 1.471 57.770 56.287 0.021 0.000 0.930 116 K CB 0.035 32.537 32.500 0.003 0.000 0.720 116 K HN -0.082 nan 8.250 nan 0.000 0.450 117 E N 0.682 120.912 120.200 0.050 0.000 2.150 117 E HA -0.104 4.252 4.350 0.010 0.000 0.193 117 E C 1.778 178.407 176.600 0.049 0.000 0.985 117 E CA 0.926 57.360 56.400 0.056 0.000 0.814 117 E CB -0.030 29.729 29.700 0.099 0.000 0.752 117 E HN 0.328 nan 8.360 nan 0.000 0.466 118 L N 0.046 121.300 121.223 0.050 0.000 2.179 118 L HA -0.039 4.308 4.340 0.010 0.000 0.208 118 L C 2.501 179.384 176.870 0.021 0.000 1.096 118 L CA 1.152 56.010 54.840 0.030 0.000 0.779 118 L CB -0.347 41.727 42.059 0.026 0.000 0.922 118 L HN 0.204 nan 8.230 nan 0.000 0.443 119 E N 1.238 121.451 120.200 0.022 0.000 2.033 119 E HA -0.308 4.049 4.350 0.010 0.000 0.199 119 E C 2.160 178.767 176.600 0.012 0.000 1.011 119 E CA 2.138 58.547 56.400 0.015 0.000 0.815 119 E CB 0.032 29.740 29.700 0.013 0.000 0.755 119 E HN 0.493 nan 8.360 nan 0.000 0.451 120 K N -0.195 120.212 120.400 0.013 0.000 2.097 120 K HA -0.122 4.204 4.320 0.010 0.000 0.205 120 K C 2.056 178.661 176.600 0.009 0.000 1.050 120 K CA 1.585 57.878 56.287 0.010 0.000 0.938 120 K CB -0.282 32.223 32.500 0.009 0.000 0.718 120 K HN 0.179 nan 8.250 nan 0.000 0.442 121 M N 1.305 120.912 119.600 0.012 0.000 2.549 121 M HA 0.003 4.489 4.480 0.010 0.000 0.260 121 M C 2.220 178.524 176.300 0.007 0.000 1.076 121 M CA 0.871 56.177 55.300 0.010 0.000 1.090 121 M CB -0.063 32.544 32.600 0.012 0.000 1.418 121 M HN 0.162 nan 8.290 nan 0.000 0.486 122 R N 0.858 121.362 120.500 0.007 0.000 2.280 122 R HA -0.047 4.300 4.340 0.010 0.000 0.207 122 R C -0.275 176.027 176.300 0.004 0.000 1.043 122 R CA 0.712 56.815 56.100 0.005 0.000 1.006 122 R CB 0.105 30.408 30.300 0.005 0.000 0.885 122 R HN 0.384 nan 8.270 nan 0.000 0.467 123 N N 0.000 118.703 118.700 0.005 0.000 1.763 123 N HA 0.000 4.746 4.740 0.010 0.000 0.220 123 N CA 0.000 53.052 53.050 0.004 0.000 0.885 123 N CB 0.000 38.489 38.487 0.004 0.000 1.341 123 N HN 0.000 nan 8.380 nan 0.000 0.667