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 1xdc_1_B DATA FIRST_RESID 1 DATA SEQUENCE KHSLPDLPXD XGALEPHINA QIMQLHHSKH HAAXVNNLNV TEEKXQEALA DATA SEQUENCE KGDVTAQIAL QPALKFNGGG HINHSIFWTN LSPNGGGEPK GELLEAIKRD DATA SEQUENCE FGSFDKFKEK LTAASVGVQG SGWGWLGFNK ERGHLQIAAC PNQDPLQGTT DATA SEQUENCE GLIPLLGIDV WEHAXXLQXK NVRPDXLKAI WNVINWENVT ERXMACKK 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 K HA 0.000 nan 4.320 nan 0.000 0.191 1 K C 0.000 176.460 176.600 -0.233 0.000 0.988 1 K CA 0.000 56.169 56.287 -0.197 0.000 0.838 1 K CB 0.000 32.444 32.500 -0.093 0.000 1.064 2 H N 1.012 120.061 119.070 -0.034 0.000 2.551 2 H HA 0.385 4.942 4.556 0.000 0.000 0.358 2 H C 0.358 175.624 175.328 -0.104 0.000 1.151 2 H CA 0.099 56.114 56.048 -0.055 0.000 1.374 2 H CB 1.462 31.136 29.762 -0.146 0.000 1.473 2 H HN 0.633 nan 8.280 nan 0.000 0.574 3 S N 1.777 117.511 115.700 0.057 0.000 2.569 3 S HA 0.308 4.778 4.470 0.000 0.000 0.280 3 S C -0.676 173.919 174.600 -0.007 0.000 1.111 3 S CA -1.092 57.105 58.200 -0.006 0.000 0.887 3 S CB 2.047 65.260 63.200 0.022 0.000 1.095 3 S HN 0.373 nan 8.310 nan 0.000 0.476 4 L N 3.760 124.924 121.223 -0.098 0.000 2.433 4 L HA 0.435 4.775 4.340 0.000 0.000 0.275 4 L C -2.108 174.765 176.870 0.004 0.000 1.128 4 L CA -1.168 53.565 54.840 -0.180 0.000 0.875 4 L CB -0.112 41.769 42.059 -0.297 0.000 1.171 4 L HN 0.580 nan 8.230 nan 0.000 0.463 5 P HA 0.179 nan 4.420 nan 0.000 0.278 5 P C -1.068 176.383 177.300 0.253 0.000 1.238 5 P CA -0.490 62.735 63.100 0.209 0.000 0.794 5 P CB 0.830 32.704 31.700 0.291 0.000 0.955 6 D N 1.238 121.721 120.400 0.138 0.000 2.372 6 D HA 0.185 4.826 4.640 0.000 0.000 0.243 6 D C 0.642 176.909 176.300 -0.055 0.000 1.121 6 D CA -0.036 53.985 54.000 0.033 0.000 0.898 6 D CB 0.578 41.374 40.800 -0.006 0.000 1.202 6 D HN 0.252 nan 8.370 nan 0.000 0.428 7 L N 2.523 123.559 121.223 -0.312 0.000 2.452 7 L HA 0.221 4.562 4.340 0.000 0.000 0.267 7 L C -1.516 175.266 176.870 -0.146 0.000 1.188 7 L CA -1.315 53.332 54.840 -0.322 0.000 0.821 7 L CB -0.187 41.541 42.059 -0.553 0.000 1.102 7 L HN 0.234 nan 8.230 nan 0.000 0.470 13 A N 0.453 123.250 122.820 -0.039 0.000 2.070 13 A HA 0.233 4.554 4.320 0.000 0.000 0.220 13 A C 1.869 179.450 177.584 -0.005 0.000 1.159 13 A CA 1.131 53.151 52.037 -0.027 0.000 0.656 13 A CB -0.270 18.705 19.000 -0.041 0.000 0.800 13 A HN 0.462 nan 8.150 nan 0.000 0.453 14 L N -0.164 121.058 121.223 -0.001 0.000 2.700 14 L HA 0.145 4.486 4.340 0.000 0.000 0.234 14 L C -0.009 176.888 176.870 0.044 0.000 1.156 14 L CA -0.410 54.455 54.840 0.042 0.000 0.946 14 L CB -0.143 41.932 42.059 0.028 0.000 1.216 14 L HN 0.240 nan 8.230 nan 0.000 0.493 15 E N 2.329 122.518 120.200 -0.018 0.000 2.398 15 E HA 0.053 4.403 4.350 0.000 0.000 0.263 15 E C -1.475 174.993 176.600 -0.219 0.000 1.046 15 E CA -0.993 55.355 56.400 -0.087 0.000 0.908 15 E CB 0.911 30.573 29.700 -0.064 0.000 0.963 15 E HN 0.038 nan 8.360 nan 0.000 0.431 16 P HA 0.057 nan 4.420 nan 0.000 0.262 16 P C 0.556 177.705 177.300 -0.252 0.000 1.304 16 P CA 0.324 63.259 63.100 -0.275 0.000 0.859 16 P CB 0.328 31.888 31.700 -0.234 0.000 1.310 17 H N 0.907 119.985 119.070 0.014 0.000 2.321 17 H HA 0.102 4.658 4.556 0.000 0.000 0.300 17 H C 1.008 176.343 175.328 0.011 0.000 1.087 17 H CA 0.995 57.052 56.048 0.015 0.000 1.319 17 H CB 0.065 29.834 29.762 0.012 0.000 1.379 17 H HN 0.229 nan 8.280 nan 0.000 0.501 18 I N 2.735 123.368 120.570 0.104 0.000 2.497 18 I HA 0.047 4.217 4.170 0.000 0.000 0.284 18 I C -0.303 175.840 176.117 0.043 0.000 1.060 18 I CA -0.976 60.369 61.300 0.076 0.000 1.071 18 I CB 1.684 39.739 38.000 0.092 0.000 1.216 18 I HN 0.118 nan 8.210 nan 0.000 0.442 19 N N 5.154 123.872 118.700 0.031 0.000 2.354 19 N HA 0.203 4.944 4.740 0.000 0.000 0.246 19 N C 0.992 176.515 175.510 0.023 0.000 1.285 19 N CA 0.019 53.078 53.050 0.015 0.000 0.925 19 N CB 0.850 39.343 38.487 0.009 0.000 1.174 19 N HN 0.615 nan 8.380 nan 0.000 0.478 20 A N -0.263 122.561 122.820 0.007 0.000 1.972 20 A HA -0.234 4.087 4.320 0.000 0.000 0.219 20 A C 2.088 179.683 177.584 0.019 0.000 1.169 20 A CA 1.719 53.758 52.037 0.002 0.000 0.635 20 A CB -1.019 17.975 19.000 -0.010 0.000 0.810 20 A HN 0.879 nan 8.150 nan 0.000 0.446 21 Q N -0.390 119.426 119.800 0.027 0.000 2.079 21 Q HA -0.115 4.225 4.340 0.000 0.000 0.200 21 Q C 1.924 177.967 176.000 0.070 0.000 0.974 21 Q CA 1.564 57.391 55.803 0.040 0.000 0.840 21 Q CB -0.223 28.537 28.738 0.036 0.000 0.898 21 Q HN 0.709 nan 8.270 nan 0.000 0.430 22 I N 0.214 120.831 120.570 0.079 0.000 2.202 22 I HA -0.289 3.881 4.170 0.000 0.000 0.242 22 I C 2.287 178.517 176.117 0.188 0.000 1.091 22 I CA 0.761 62.133 61.300 0.120 0.000 1.368 22 I CB -0.224 37.839 38.000 0.104 0.000 1.058 22 I HN 0.349 nan 8.210 nan 0.000 0.410 23 M N -0.032 119.651 119.600 0.139 0.000 2.080 23 M HA -0.272 4.208 4.480 0.000 0.000 0.260 23 M C 2.300 178.638 176.300 0.064 0.000 1.068 23 M CA 1.762 57.123 55.300 0.101 0.000 1.109 23 M CB -1.385 31.208 32.600 -0.012 0.000 1.342 23 M HN 0.340 nan 8.290 nan 0.000 0.405 24 Q N 0.272 120.102 119.800 0.051 0.000 2.050 24 Q HA -0.140 4.200 4.340 0.000 0.000 0.202 24 Q C 2.170 178.240 176.000 0.117 0.000 0.980 24 Q CA 1.307 57.140 55.803 0.050 0.000 0.840 24 Q CB -0.006 28.749 28.738 0.028 0.000 0.898 24 Q HN 0.478 nan 8.270 nan 0.000 0.424 25 L N -0.660 120.651 121.223 0.147 0.000 2.027 25 L HA -0.209 4.131 4.340 0.000 0.000 0.206 25 L C 2.550 179.620 176.870 0.332 0.000 1.074 25 L CA 1.562 56.511 54.840 0.183 0.000 0.745 25 L CB -0.641 41.527 42.059 0.181 0.000 0.898 25 L HN 0.452 nan 8.230 nan 0.000 0.433 26 H N -1.596 117.642 119.070 0.280 0.000 2.387 26 H HA -0.239 4.317 4.556 0.001 0.000 0.299 26 H C 2.379 177.968 175.328 0.436 0.000 1.099 26 H CA 1.675 57.953 56.048 0.384 0.000 1.315 26 H CB 0.285 30.354 29.762 0.511 0.000 1.380 26 H HN 0.358 nan 8.280 nan 0.000 0.513 27 H N -0.347 118.854 119.070 0.218 0.000 2.320 27 H HA -0.059 4.497 4.556 0.000 0.000 0.309 27 H C 2.473 177.836 175.328 0.059 0.000 1.057 27 H CA 1.513 57.592 56.048 0.052 0.000 1.374 27 H CB -0.020 29.503 29.762 -0.398 0.000 1.421 27 H HN 0.414 nan 8.280 nan 0.000 0.532 28 S N -0.136 115.599 115.700 0.058 0.000 2.453 28 S HA -0.024 4.446 4.470 0.000 0.000 0.231 28 S C 1.728 176.290 174.600 -0.063 0.000 1.005 28 S CA 0.839 59.021 58.200 -0.030 0.000 0.949 28 S CB 0.191 63.421 63.200 0.050 0.000 0.774 28 S HN 0.178 nan 8.310 nan 0.000 0.510 29 K N 0.326 120.708 120.400 -0.030 0.000 2.274 29 K HA 0.362 4.682 4.320 0.000 0.000 0.219 29 K C 2.197 178.699 176.600 -0.164 0.000 1.058 29 K CA 0.829 57.047 56.287 -0.114 0.000 0.920 29 K CB -0.855 31.546 32.500 -0.165 0.000 1.124 29 K HN 0.310 nan 8.250 nan 0.000 0.464 30 H N -0.136 118.888 119.070 -0.077 0.000 2.256 30 H HA -0.128 4.429 4.556 0.000 0.000 0.299 30 H C 2.137 177.351 175.328 -0.191 0.000 1.071 30 H CA 2.143 58.080 56.048 -0.185 0.000 1.280 30 H CB -0.363 29.227 29.762 -0.286 0.000 1.370 30 H HN 0.388 nan 8.280 nan 0.000 0.490 31 H N 0.347 119.330 119.070 -0.145 0.000 2.387 31 H HA -0.086 4.470 4.556 0.000 0.000 0.299 31 H C 2.257 177.493 175.328 -0.152 0.000 1.090 31 H CA 0.799 56.725 56.048 -0.203 0.000 1.332 31 H CB 0.230 30.019 29.762 0.045 0.000 1.386 31 H HN 0.355 nan 8.280 nan 0.000 0.516 32 A N 1.517 124.270 122.820 -0.113 0.000 1.908 32 A HA -0.016 4.304 4.320 0.000 0.000 0.218 32 A C 1.659 179.172 177.584 -0.118 0.000 1.181 32 A CA 1.027 52.956 52.037 -0.180 0.000 0.627 32 A CB -0.911 17.985 19.000 -0.173 0.000 0.818 32 A HN 0.552 nan 8.150 nan 0.000 0.445 36 N N 1.712 120.357 118.700 -0.091 0.000 2.142 36 N HA -0.117 4.623 4.740 0.000 0.000 0.186 36 N C 1.398 176.893 175.510 -0.024 0.000 1.023 36 N CA 2.135 55.153 53.050 -0.054 0.000 0.852 36 N CB -0.115 38.344 38.487 -0.046 0.000 0.998 36 N HN 0.502 nan 8.380 nan 0.000 0.424 37 N N 0.274 118.965 118.700 -0.015 0.000 2.289 37 N HA -0.117 4.623 4.740 0.000 0.000 0.184 37 N C 1.546 177.068 175.510 0.020 0.000 1.016 37 N CA 0.402 53.463 53.050 0.018 0.000 0.872 37 N CB -0.357 38.159 38.487 0.048 0.000 0.973 37 N HN 0.304 nan 8.380 nan 0.000 0.433 38 L N 1.558 122.775 121.223 -0.010 0.000 2.005 38 L HA -0.023 4.317 4.340 0.000 0.000 0.207 38 L C 1.602 178.497 176.870 0.042 0.000 1.072 38 L CA 1.727 56.563 54.840 -0.007 0.000 0.744 38 L CB -0.955 41.050 42.059 -0.091 0.000 0.895 38 L HN 0.028 nan 8.230 nan 0.000 0.433 39 N N -0.238 118.488 118.700 0.044 0.000 2.069 39 N HA -0.167 4.574 4.740 0.000 0.000 0.191 39 N C 1.906 177.442 175.510 0.044 0.000 1.031 39 N CA 1.842 54.934 53.050 0.070 0.000 0.852 39 N CB -0.512 37.995 38.487 0.033 0.000 1.018 39 N HN 0.317 nan 8.380 nan 0.000 0.423 40 V N 1.221 121.152 119.914 0.028 0.000 2.343 40 V HA -0.196 3.924 4.120 0.000 0.000 0.247 40 V C 2.213 178.328 176.094 0.034 0.000 1.051 40 V CA 1.795 64.111 62.300 0.026 0.000 1.036 40 V CB -0.937 30.899 31.823 0.022 0.000 0.654 40 V HN 0.357 nan 8.190 nan 0.000 0.451 41 T N -0.727 113.853 114.554 0.043 0.000 2.746 41 T HA -0.196 4.155 4.350 0.000 0.000 0.267 41 T C 1.824 176.553 174.700 0.049 0.000 1.039 41 T CA 1.523 63.652 62.100 0.048 0.000 1.142 41 T CB -0.213 68.690 68.868 0.058 0.000 0.866 41 T HN 0.554 nan 8.240 nan 0.000 0.444 42 E N 0.830 121.066 120.200 0.059 0.000 2.077 42 E HA -0.153 4.197 4.350 0.000 0.000 0.193 42 E C 2.363 178.989 176.600 0.044 0.000 0.989 42 E CA 1.049 57.487 56.400 0.064 0.000 0.800 42 E CB -0.042 29.717 29.700 0.098 0.000 0.746 42 E HN 0.598 nan 8.360 nan 0.000 0.452 43 E N 0.800 121.021 120.200 0.036 0.000 2.077 43 E HA -0.100 4.250 4.350 0.000 0.000 0.193 43 E C 0.693 177.306 176.600 0.022 0.000 0.989 43 E CA 0.707 57.121 56.400 0.023 0.000 0.800 43 E CB 0.089 29.799 29.700 0.017 0.000 0.746 43 E HN 0.130 nan 8.360 nan 0.000 0.452 47 E N 0.570 120.778 120.200 0.014 0.000 2.072 47 E HA -0.060 4.290 4.350 0.000 0.000 0.191 47 E C 1.635 178.242 176.600 0.012 0.000 0.985 47 E CA 1.180 57.587 56.400 0.012 0.000 0.801 47 E CB -0.030 29.677 29.700 0.011 0.000 0.750 47 E HN 0.445 nan 8.360 nan 0.000 0.452 48 A N 1.379 124.208 122.820 0.014 0.000 1.898 48 A HA -0.143 4.177 4.320 0.000 0.000 0.216 48 A C 2.179 179.770 177.584 0.013 0.000 1.181 48 A CA 0.893 52.938 52.037 0.014 0.000 0.620 48 A CB -0.492 18.518 19.000 0.016 0.000 0.819 48 A HN 0.200 nan 8.150 nan 0.000 0.442 49 L N -0.138 121.094 121.223 0.014 0.000 2.046 49 L HA -0.066 4.275 4.340 0.000 0.000 0.208 49 L C 2.656 179.532 176.870 0.010 0.000 1.077 49 L CA 2.128 56.976 54.840 0.013 0.000 0.747 49 L CB -0.763 41.304 42.059 0.014 0.000 0.896 49 L HN 0.345 nan 8.230 nan 0.000 0.432 50 A N -0.944 121.881 122.820 0.010 0.000 1.933 50 A HA -0.204 4.116 4.320 0.000 0.000 0.218 50 A C 2.251 179.839 177.584 0.007 0.000 1.175 50 A CA 1.765 53.806 52.037 0.008 0.000 0.628 50 A CB -0.451 18.554 19.000 0.007 0.000 0.814 50 A HN 0.499 nan 8.150 nan 0.000 0.444 51 K N -1.355 119.050 120.400 0.008 0.000 2.444 51 K HA 0.200 4.520 4.320 0.000 0.000 0.193 51 K C 0.899 177.503 176.600 0.007 0.000 1.024 51 K CA 0.427 56.719 56.287 0.007 0.000 1.077 51 K CB -0.048 32.456 32.500 0.007 0.000 0.833 51 K HN 0.624 nan 8.250 nan 0.000 0.517 52 G N 2.927 111.732 108.800 0.008 0.000 2.249 52 G HA2 -0.243 3.717 3.960 0.000 0.000 0.273 52 G HA3 -0.243 3.717 3.960 0.000 0.000 0.273 52 G C -0.456 174.449 174.900 0.008 0.000 1.036 52 G CA 0.346 45.451 45.100 0.008 0.000 0.824 52 G HN 0.362 nan 8.290 nan 0.000 0.504 53 D N 0.298 120.704 120.400 0.009 0.000 2.453 53 D HA 0.404 5.044 4.640 0.000 0.000 0.223 53 D C 1.673 177.980 176.300 0.011 0.000 1.183 53 D CA -0.137 53.869 54.000 0.009 0.000 0.933 53 D CB 0.782 41.587 40.800 0.010 0.000 1.038 53 D HN 0.042 nan 8.370 nan 0.000 0.513 54 V N 3.168 123.088 119.914 0.010 0.000 2.407 54 V HA -0.221 3.899 4.120 0.000 0.000 0.248 54 V C 2.459 178.560 176.094 0.011 0.000 1.055 54 V CA 1.733 64.039 62.300 0.010 0.000 1.049 54 V CB -0.647 31.182 31.823 0.009 0.000 0.662 54 V HN 0.519 nan 8.190 nan 0.000 0.455 55 T N 0.462 115.022 114.554 0.010 0.000 2.746 55 T HA -0.164 4.187 4.350 0.000 0.000 0.267 55 T C 2.074 176.782 174.700 0.012 0.000 1.039 55 T CA 1.702 63.809 62.100 0.011 0.000 1.142 55 T CB -0.400 68.474 68.868 0.009 0.000 0.866 55 T HN 0.584 nan 8.240 nan 0.000 0.444 56 A N 1.136 123.963 122.820 0.013 0.000 1.933 56 A HA -0.151 4.169 4.320 0.000 0.000 0.218 56 A C 2.268 179.863 177.584 0.018 0.000 1.175 56 A CA 1.508 53.554 52.037 0.015 0.000 0.628 56 A CB -0.606 18.402 19.000 0.014 0.000 0.814 56 A HN 0.539 nan 8.150 nan 0.000 0.444 57 Q N -0.538 119.272 119.800 0.017 0.000 2.050 57 Q HA -0.115 4.225 4.340 0.000 0.000 0.202 57 Q C 2.029 178.042 176.000 0.022 0.000 0.980 57 Q CA 1.660 57.475 55.803 0.020 0.000 0.840 57 Q CB -0.311 28.438 28.738 0.018 0.000 0.898 57 Q HN 0.737 nan 8.270 nan 0.000 0.424 58 I N 0.418 120.999 120.570 0.019 0.000 2.315 58 I HA -0.245 3.925 4.170 0.000 0.000 0.248 58 I C 2.291 178.420 176.117 0.021 0.000 1.117 58 I CA 0.824 62.136 61.300 0.019 0.000 1.404 58 I CB -0.313 37.697 38.000 0.015 0.000 1.071 58 I HN 0.163 nan 8.210 nan 0.000 0.419 59 A N 0.543 123.374 122.820 0.019 0.000 2.015 59 A HA -0.081 4.240 4.320 0.000 0.000 0.219 59 A C 2.186 179.786 177.584 0.026 0.000 1.163 59 A CA 1.181 53.230 52.037 0.020 0.000 0.646 59 A CB -0.572 18.438 19.000 0.017 0.000 0.806 59 A HN 0.427 nan 8.150 nan 0.000 0.448 60 L N -0.998 120.243 121.223 0.030 0.000 2.509 60 L HA -0.080 4.260 4.340 0.000 0.000 0.222 60 L C 2.515 179.414 176.870 0.048 0.000 1.123 60 L CA 0.310 55.174 54.840 0.039 0.000 0.856 60 L CB -0.363 41.718 42.059 0.037 0.000 0.985 60 L HN 0.450 nan 8.230 nan 0.000 0.456 61 Q N 0.394 120.220 119.800 0.043 0.000 2.096 61 Q HA -0.207 4.133 4.340 0.000 0.000 0.204 61 Q C -0.407 175.633 176.000 0.067 0.000 0.982 61 Q CA 1.647 57.480 55.803 0.049 0.000 0.850 61 Q CB -1.102 27.659 28.738 0.039 0.000 0.901 61 Q HN 0.433 nan 8.270 nan 0.000 0.422 62 P HA -0.176 nan 4.420 nan 0.000 0.215 62 P C 0.930 178.309 177.300 0.132 0.000 1.157 62 P CA 1.935 65.079 63.100 0.073 0.000 0.868 62 P CB -0.110 31.608 31.700 0.030 0.000 0.788 63 A N -0.463 122.430 122.820 0.121 0.000 1.930 63 A HA -0.144 4.176 4.320 0.000 0.000 0.217 63 A C 2.139 179.826 177.584 0.172 0.000 1.175 63 A CA 1.102 53.245 52.037 0.177 0.000 0.627 63 A CB -1.585 17.489 19.000 0.124 0.000 0.815 63 A HN 0.118 nan 8.150 nan 0.000 0.443 64 L N -0.090 121.203 121.223 0.116 0.000 2.027 64 L HA -0.133 4.207 4.340 0.000 0.000 0.206 64 L C 2.289 179.215 176.870 0.093 0.000 1.074 64 L CA 2.636 57.528 54.840 0.087 0.000 0.745 64 L CB -0.886 41.211 42.059 0.064 0.000 0.898 64 L HN 0.544 nan 8.230 nan 0.000 0.433 65 K N -0.946 119.522 120.400 0.114 0.000 2.057 65 K HA -0.256 4.064 4.320 0.000 0.000 0.207 65 K C 2.259 178.965 176.600 0.178 0.000 1.049 65 K CA 1.697 58.054 56.287 0.116 0.000 0.931 65 K CB -0.400 32.170 32.500 0.117 0.000 0.714 65 K HN 0.238 nan 8.250 nan 0.000 0.440 66 F N 1.529 121.523 119.950 0.072 0.000 2.075 66 F HA -0.210 4.318 4.527 0.000 0.000 0.297 66 F C 1.529 177.383 175.800 0.089 0.000 1.113 66 F CA 2.096 60.161 58.000 0.108 0.000 1.218 66 F CB -0.079 38.996 39.000 0.125 0.000 0.984 66 F HN 0.163 nan 8.300 nan 0.000 0.472 67 N N -0.370 118.352 118.700 0.036 0.000 2.333 67 N HA 0.005 4.745 4.740 0.000 0.000 0.178 67 N C 1.942 177.414 175.510 -0.063 0.000 1.018 67 N CA 0.849 53.840 53.050 -0.097 0.000 0.882 67 N CB -0.504 37.988 38.487 0.009 0.000 0.984 67 N HN 0.373 nan 8.380 nan 0.000 0.434 68 G N 0.211 109.000 108.800 -0.020 0.000 2.402 68 G HA2 -0.144 3.816 3.960 0.000 0.000 0.216 68 G HA3 -0.144 3.816 3.960 0.000 0.000 0.216 68 G C 1.552 176.421 174.900 -0.052 0.000 1.162 68 G CA 0.820 45.897 45.100 -0.038 0.000 0.777 68 G HN 0.372 nan 8.290 nan 0.000 0.539 69 G N 0.837 109.604 108.800 -0.055 0.000 2.418 69 G HA2 0.056 4.016 3.960 0.000 0.000 0.217 69 G HA3 0.056 4.016 3.960 0.000 0.000 0.217 69 G C 1.780 176.591 174.900 -0.148 0.000 1.158 69 G CA 1.351 46.391 45.100 -0.100 0.000 0.771 69 G HN 0.574 nan 8.290 nan 0.000 0.545 70 G N -0.023 108.691 108.800 -0.142 0.000 2.440 70 G HA2 -0.285 3.675 3.960 0.000 0.000 0.218 70 G HA3 -0.285 3.675 3.960 0.000 0.000 0.218 70 G C 1.620 176.512 174.900 -0.013 0.000 1.154 70 G CA 1.465 46.501 45.100 -0.107 0.000 0.767 70 G HN 0.551 nan 8.290 nan 0.000 0.552 71 H N 0.788 119.784 119.070 -0.123 0.000 2.326 71 H HA 0.097 4.653 4.556 0.000 0.000 0.301 71 H C 2.517 177.776 175.328 -0.115 0.000 1.081 71 H CA 1.399 57.424 56.048 -0.038 0.000 1.334 71 H CB -0.352 29.394 29.762 -0.026 0.000 1.385 71 H HN 0.320 nan 8.280 nan 0.000 0.504 72 I N 0.408 120.818 120.570 -0.266 0.000 2.127 72 I HA -0.345 3.826 4.170 0.000 0.000 0.241 72 I C 2.095 177.983 176.117 -0.382 0.000 1.075 72 I CA 1.507 62.596 61.300 -0.352 0.000 1.334 72 I CB -0.353 37.481 38.000 -0.276 0.000 1.040 72 I HN 0.335 nan 8.210 nan 0.000 0.405 73 N N 0.266 118.687 118.700 -0.465 0.000 2.084 73 N HA -0.206 4.534 4.740 0.000 0.000 0.190 73 N C 1.851 176.884 175.510 -0.795 0.000 1.030 73 N CA 1.712 54.301 53.050 -0.769 0.000 0.849 73 N CB -0.795 36.861 38.487 -1.384 0.000 1.012 73 N HN 0.481 nan 8.380 nan 0.000 0.423 74 H N 0.119 118.771 119.070 -0.697 0.000 2.423 74 H HA 0.154 4.710 4.556 0.000 0.000 0.297 74 H C 2.144 176.853 175.328 -1.031 0.000 1.075 74 H CA 1.205 56.663 56.048 -0.984 0.000 1.342 74 H CB -0.069 28.944 29.762 -1.248 0.000 1.395 74 H HN 0.116 nan 8.280 nan 0.000 0.530 75 S N 0.052 115.485 115.700 -0.446 0.000 2.368 75 S HA -0.119 4.351 4.470 0.000 0.000 0.225 75 S C 2.170 176.716 174.600 -0.090 0.000 1.030 75 S CA 1.182 59.334 58.200 -0.081 0.000 0.999 75 S CB -0.156 62.984 63.200 -0.099 0.000 0.844 75 S HN 0.316 nan 8.310 nan 0.000 0.459 76 I N 0.274 120.760 120.570 -0.140 0.000 2.202 76 I HA -0.158 4.013 4.170 0.000 0.000 0.242 76 I C 2.153 178.292 176.117 0.038 0.000 1.091 76 I CA 1.091 62.386 61.300 -0.009 0.000 1.368 76 I CB -0.414 37.628 38.000 0.069 0.000 1.058 76 I HN 0.198 nan 8.210 nan 0.000 0.410 77 F N 1.382 121.163 119.950 -0.281 0.000 2.087 77 F HA -0.267 4.260 4.527 0.000 0.000 0.299 77 F C 2.193 177.947 175.800 -0.077 0.000 1.100 77 F CA 1.497 59.340 58.000 -0.262 0.000 1.226 77 F CB -0.827 37.901 39.000 -0.455 0.000 0.983 77 F HN 0.070 nan 8.300 nan 0.000 0.479 78 W N -0.005 121.323 121.300 0.047 0.000 2.338 78 W HA -0.251 4.409 4.660 0.000 0.000 0.304 78 W C 2.663 179.123 176.519 -0.098 0.000 1.212 78 W CA 1.207 58.508 57.345 -0.073 0.000 1.264 78 W CB -1.227 28.272 29.460 0.065 0.000 1.142 78 W HN 0.117 nan 8.180 nan 0.000 0.512 79 T N -2.630 112.030 114.554 0.176 0.000 2.995 79 T HA -0.085 4.265 4.350 0.000 0.000 0.269 79 T C 1.141 175.845 174.700 0.007 0.000 1.091 79 T CA 1.296 63.447 62.100 0.086 0.000 1.128 79 T CB -0.730 68.190 68.868 0.086 0.000 0.891 79 T HN 0.260 nan 8.240 nan 0.000 0.492 80 N N 0.370 119.050 118.700 -0.034 0.000 2.494 80 N HA 0.208 4.948 4.740 0.000 0.000 0.182 80 N C -0.100 175.282 175.510 -0.213 0.000 1.076 80 N CA 0.110 53.097 53.050 -0.104 0.000 0.908 80 N CB -0.052 38.392 38.487 -0.071 0.000 0.967 80 N HN 0.430 nan 8.380 nan 0.000 0.449 81 L N -0.588 120.512 121.223 -0.205 0.000 2.322 81 L HA 0.556 4.896 4.340 0.000 0.000 0.269 81 L C -0.135 176.661 176.870 -0.124 0.000 1.012 81 L CA -0.673 54.036 54.840 -0.219 0.000 0.815 81 L CB 1.956 43.848 42.059 -0.278 0.000 1.295 81 L HN -0.204 nan 8.230 nan 0.000 0.438 82 S N 0.220 115.855 115.700 -0.108 0.000 2.558 82 S HA 0.420 4.891 4.470 0.000 0.000 0.277 82 S C -2.422 172.160 174.600 -0.031 0.000 1.143 82 S CA -0.803 57.362 58.200 -0.057 0.000 0.865 82 S CB 1.981 65.154 63.200 -0.044 0.000 1.102 82 S HN 0.435 nan 8.310 nan 0.000 0.454 83 P HA 0.055 nan 4.420 nan 0.000 0.229 83 P C 0.155 177.472 177.300 0.028 0.000 1.160 83 P CA 0.735 63.846 63.100 0.017 0.000 0.777 83 P CB -0.066 31.639 31.700 0.009 0.000 0.814 84 N N -0.042 118.668 118.700 0.017 0.000 2.279 84 N HA 0.130 4.870 4.740 0.000 0.000 0.226 84 N C 1.092 176.625 175.510 0.039 0.000 1.126 84 N CA 0.151 53.219 53.050 0.030 0.000 0.846 84 N CB 0.607 39.109 38.487 0.026 0.000 1.050 84 N HN 0.161 nan 8.380 nan 0.000 0.502 85 G N -0.758 108.056 108.800 0.022 0.000 2.782 85 G HA2 0.654 4.614 3.960 0.000 0.000 0.201 85 G HA3 0.654 4.614 3.960 0.000 0.000 0.201 85 G C 0.307 175.252 174.900 0.074 0.000 1.374 85 G CA 0.018 45.133 45.100 0.025 0.000 1.039 85 G HN 0.326 nan 8.290 nan 0.000 0.576 86 G N -2.695 106.167 108.800 0.103 0.000 2.685 86 G HA2 0.495 4.455 3.960 0.000 0.000 0.387 86 G HA3 0.495 4.455 3.960 0.000 0.000 0.387 86 G C 0.871 176.008 174.900 0.395 0.000 1.324 86 G CA 0.449 45.681 45.100 0.221 0.000 0.878 86 G HN 2.729 nan 8.290 nan 0.000 0.527 87 G N -0.838 108.164 108.800 0.336 0.000 2.569 87 G HA2 0.094 4.054 3.960 0.000 0.000 0.259 87 G HA3 0.094 4.054 3.960 0.000 0.000 0.259 87 G C -0.015 174.945 174.900 0.100 0.000 1.263 87 G CA 0.985 46.205 45.100 0.200 0.000 0.928 87 G HN 1.519 nan 8.290 nan 0.000 0.572 88 E N 1.783 121.781 120.200 -0.338 0.000 2.202 88 E HA 0.498 4.849 4.350 0.000 0.000 0.272 88 E C -2.128 173.908 176.600 -0.941 0.000 0.951 88 E CA -1.580 54.207 56.400 -1.021 0.000 0.813 88 E CB 1.947 31.032 29.700 -1.026 0.000 1.151 88 E HN 0.462 nan 8.360 nan 0.000 0.398 89 P HA 0.074 nan 4.420 nan 0.000 0.272 89 P C -0.998 176.054 177.300 -0.413 0.000 1.223 89 P CA -0.057 62.545 63.100 -0.830 0.000 0.784 89 P CB 0.988 32.160 31.700 -0.880 0.000 0.923 90 K N 0.750 121.037 120.400 -0.189 0.000 2.166 90 K HA 0.623 4.943 4.320 0.000 0.000 0.245 90 K C 0.564 177.115 176.600 -0.082 0.000 0.967 90 K CA -0.291 55.922 56.287 -0.124 0.000 0.863 90 K CB 1.180 33.643 32.500 -0.063 0.000 1.107 90 K HN 0.840 nan 8.250 nan 0.000 0.436 91 G N 1.061 109.820 108.800 -0.069 0.000 2.568 91 G HA2 -0.314 3.646 3.960 0.000 0.000 0.222 91 G HA3 -0.314 3.646 3.960 0.000 0.000 0.222 91 G C 0.644 175.516 174.900 -0.047 0.000 1.321 91 G CA 0.313 45.386 45.100 -0.045 0.000 0.893 91 G HN 0.774 nan 8.290 nan 0.000 0.569 92 E N -0.379 119.804 120.200 -0.029 0.000 2.204 92 E HA -0.058 4.292 4.350 0.000 0.000 0.195 92 E C 2.607 179.195 176.600 -0.020 0.000 0.990 92 E CA 1.342 57.729 56.400 -0.021 0.000 0.821 92 E CB -0.111 29.582 29.700 -0.013 0.000 0.750 92 E HN 0.549 nan 8.360 nan 0.000 0.477 93 L N 0.600 121.809 121.223 -0.024 0.000 2.012 93 L HA -0.209 4.131 4.340 0.000 0.000 0.210 93 L C 2.480 179.311 176.870 -0.065 0.000 1.073 93 L CA 1.227 56.055 54.840 -0.020 0.000 0.748 93 L CB -0.272 41.788 42.059 0.002 0.000 0.891 93 L HN 0.295 nan 8.230 nan 0.000 0.431 94 L N 0.034 121.185 121.223 -0.120 0.000 2.083 94 L HA -0.202 4.138 4.340 0.000 0.000 0.209 94 L C 2.486 179.320 176.870 -0.060 0.000 1.083 94 L CA 1.730 56.483 54.840 -0.145 0.000 0.752 94 L CB -0.694 41.244 42.059 -0.201 0.000 0.899 94 L HN 0.284 nan 8.230 nan 0.000 0.433 95 E N -0.059 120.117 120.200 -0.040 0.000 2.106 95 E HA -0.105 4.245 4.350 0.000 0.000 0.192 95 E C 2.231 178.836 176.600 0.009 0.000 0.984 95 E CA 1.200 57.592 56.400 -0.013 0.000 0.806 95 E CB -0.492 29.200 29.700 -0.012 0.000 0.750 95 E HN 0.623 nan 8.360 nan 0.000 0.458 96 A N 1.121 123.952 122.820 0.019 0.000 1.930 96 A HA -0.091 4.229 4.320 0.000 0.000 0.217 96 A C 2.320 179.934 177.584 0.050 0.000 1.175 96 A CA 0.805 52.870 52.037 0.047 0.000 0.627 96 A CB -0.535 18.518 19.000 0.088 0.000 0.815 96 A HN 0.153 nan 8.150 nan 0.000 0.443 97 I N -0.474 120.131 120.570 0.059 0.000 2.226 97 I HA -0.274 3.896 4.170 0.000 0.000 0.245 97 I C 2.444 178.672 176.117 0.185 0.000 1.100 97 I CA 1.548 62.939 61.300 0.153 0.000 1.374 97 I CB -0.271 37.712 38.000 -0.028 0.000 1.057 97 I HN 0.316 nan 8.210 nan 0.000 0.413 98 K N 0.292 120.750 120.400 0.095 0.000 2.057 98 K HA -0.222 4.098 4.320 0.000 0.000 0.207 98 K C 2.278 178.904 176.600 0.044 0.000 1.049 98 K CA 1.287 57.623 56.287 0.083 0.000 0.931 98 K CB -0.265 32.261 32.500 0.044 0.000 0.714 98 K HN 0.241 nan 8.250 nan 0.000 0.440 99 R N 1.189 121.694 120.500 0.008 0.000 2.073 99 R HA -0.156 4.185 4.340 0.000 0.000 0.234 99 R C 1.109 177.343 176.300 -0.109 0.000 1.134 99 R CA 2.031 58.113 56.100 -0.030 0.000 0.952 99 R CB -0.053 30.236 30.300 -0.019 0.000 0.850 99 R HN 0.147 nan 8.270 nan 0.000 0.433 100 D N -1.009 119.260 120.400 -0.218 0.000 2.323 100 D HA -0.048 4.592 4.640 0.000 0.000 0.209 100 D C 0.783 176.609 176.300 -0.791 0.000 0.973 100 D CA 0.927 54.592 54.000 -0.559 0.000 0.874 100 D CB 0.214 40.535 40.800 -0.799 0.000 0.930 100 D HN 0.307 nan 8.370 nan 0.000 0.521 101 F N -1.284 118.684 119.950 0.030 0.000 2.798 101 F HA 0.325 4.853 4.527 0.001 0.000 0.328 101 F C 1.851 177.678 175.800 0.045 0.000 1.098 101 F CA 0.022 58.058 58.000 0.060 0.000 1.172 101 F CB 1.314 40.406 39.000 0.153 0.000 1.072 101 F HN 0.012 nan 8.300 nan 0.000 0.555 102 G N 0.836 109.720 108.800 0.140 0.000 2.527 102 G HA2 -0.228 3.733 3.960 0.000 0.000 0.218 102 G HA3 -0.228 3.733 3.960 0.000 0.000 0.218 102 G C 0.294 175.257 174.900 0.105 0.000 1.177 102 G CA 0.184 45.342 45.100 0.096 0.000 0.695 102 G HN 0.841 nan 8.290 nan 0.000 0.517 103 S N -1.655 114.138 115.700 0.155 0.000 2.636 103 S HA 0.597 5.067 4.470 0.000 0.000 0.266 103 S C 0.264 174.988 174.600 0.206 0.000 1.147 103 S CA 0.416 58.703 58.200 0.145 0.000 0.815 103 S CB 0.692 63.950 63.200 0.096 0.000 1.119 103 S HN 1.328 nan 8.310 nan 0.000 0.470 104 F N 1.677 121.651 119.950 0.040 0.000 2.146 104 F HA 0.049 4.576 4.527 0.000 0.000 0.298 104 F C 1.735 177.560 175.800 0.041 0.000 1.096 104 F CA 2.114 60.145 58.000 0.051 0.000 1.275 104 F CB -0.468 38.501 39.000 -0.053 0.000 1.008 104 F HN 0.671 nan 8.300 nan 0.000 0.480 105 D N 0.431 120.788 120.400 -0.073 0.000 2.117 105 D HA -0.161 4.479 4.640 0.000 0.000 0.197 105 D C 2.234 178.384 176.300 -0.250 0.000 0.987 105 D CA 1.246 55.105 54.000 -0.236 0.000 0.829 105 D CB -0.298 40.448 40.800 -0.091 0.000 0.961 105 D HN 0.330 nan 8.370 nan 0.000 0.460 106 K N -0.059 120.284 120.400 -0.094 0.000 2.097 106 K HA -0.131 4.189 4.320 0.000 0.000 0.206 106 K C 2.124 178.653 176.600 -0.118 0.000 1.049 106 K CA 0.539 56.791 56.287 -0.059 0.000 0.933 106 K CB -0.313 32.220 32.500 0.054 0.000 0.717 106 K HN 0.150 nan 8.250 nan 0.000 0.442 107 F N 2.580 122.378 119.950 -0.253 0.000 2.102 107 F HA -0.188 4.339 4.527 0.001 0.000 0.298 107 F C 1.865 177.370 175.800 -0.492 0.000 1.105 107 F CA 1.542 59.259 58.000 -0.472 0.000 1.239 107 F CB -0.152 38.591 39.000 -0.427 0.000 0.991 107 F HN -0.173 nan 8.300 nan 0.000 0.474 108 K N 0.014 119.763 120.400 -1.086 0.000 2.063 108 K HA -0.183 4.138 4.320 0.000 0.000 0.208 108 K C 2.009 178.185 176.600 -0.707 0.000 1.048 108 K CA 1.653 57.160 56.287 -1.299 0.000 0.928 108 K CB -0.270 31.341 32.500 -1.482 0.000 0.713 108 K HN 0.288 nan 8.250 nan 0.000 0.442 109 E N 0.997 120.905 120.200 -0.487 0.000 2.077 109 E HA -0.154 4.196 4.350 0.000 0.000 0.193 109 E C 1.830 178.298 176.600 -0.220 0.000 0.989 109 E CA 1.202 57.437 56.400 -0.275 0.000 0.800 109 E CB 0.009 29.596 29.700 -0.190 0.000 0.746 109 E HN 0.302 nan 8.360 nan 0.000 0.452 110 K N 0.322 120.562 120.400 -0.267 0.000 2.057 110 K HA -0.106 4.215 4.320 0.000 0.000 0.206 110 K C 2.187 178.671 176.600 -0.192 0.000 1.050 110 K CA 0.655 56.830 56.287 -0.187 0.000 0.935 110 K CB -0.190 32.220 32.500 -0.151 0.000 0.715 110 K HN 0.008 nan 8.250 nan 0.000 0.439 111 L N 1.327 122.350 121.223 -0.333 0.000 2.156 111 L HA -0.096 4.244 4.340 0.000 0.000 0.208 111 L C 1.975 178.806 176.870 -0.065 0.000 1.095 111 L CA 1.840 56.567 54.840 -0.189 0.000 0.770 111 L CB -0.600 41.307 42.059 -0.252 0.000 0.914 111 L HN 0.068 nan 8.230 nan 0.000 0.439 112 T N -0.154 114.385 114.554 -0.025 0.000 2.708 112 T HA -0.135 4.215 4.350 0.000 0.000 0.266 112 T C 1.924 176.608 174.700 -0.027 0.000 1.037 112 T CA 1.354 63.473 62.100 0.032 0.000 1.146 112 T CB -0.473 68.431 68.868 0.059 0.000 0.865 112 T HN 0.510 nan 8.240 nan 0.000 0.435 113 A N 1.551 124.341 122.820 -0.049 0.000 1.883 113 A HA 0.087 4.408 4.320 0.000 0.000 0.217 113 A C 2.650 180.215 177.584 -0.031 0.000 1.186 113 A CA 1.978 53.991 52.037 -0.040 0.000 0.624 113 A CB -1.182 17.793 19.000 -0.041 0.000 0.822 113 A HN 0.511 nan 8.150 nan 0.000 0.444 114 A N -0.708 122.095 122.820 -0.027 0.000 1.933 114 A HA -0.061 4.259 4.320 0.000 0.000 0.218 114 A C 2.442 180.013 177.584 -0.023 0.000 1.175 114 A CA 2.143 54.176 52.037 -0.006 0.000 0.628 114 A CB -0.740 18.272 19.000 0.020 0.000 0.814 114 A HN 0.469 nan 8.150 nan 0.000 0.444 115 S N -0.618 115.052 115.700 -0.050 0.000 2.357 115 S HA -0.085 4.385 4.470 0.000 0.000 0.221 115 S C 1.832 176.378 174.600 -0.090 0.000 1.031 115 S CA 1.247 59.393 58.200 -0.090 0.000 0.982 115 S CB -0.421 62.703 63.200 -0.128 0.000 0.853 115 S HN 0.307 nan 8.310 nan 0.000 0.458 116 V N 1.831 121.703 119.914 -0.070 0.000 2.594 116 V HA -0.101 4.020 4.120 0.000 0.000 0.253 116 V C 2.398 178.456 176.094 -0.060 0.000 1.069 116 V CA 1.739 64.000 62.300 -0.066 0.000 1.082 116 V CB -1.204 30.591 31.823 -0.046 0.000 0.680 116 V HN 0.606 nan 8.190 nan 0.000 0.469 117 G N -0.516 108.255 108.800 -0.047 0.000 2.598 117 G HA2 -0.043 3.917 3.960 0.000 0.000 0.215 117 G HA3 -0.043 3.917 3.960 0.000 0.000 0.215 117 G C 0.688 175.563 174.900 -0.042 0.000 1.131 117 G CA 0.074 45.152 45.100 -0.037 0.000 0.785 117 G HN 0.381 nan 8.290 nan 0.000 0.539 118 V N 1.555 121.435 119.914 -0.056 0.000 2.450 118 V HA 0.037 4.158 4.120 0.000 0.000 0.281 118 V C 0.126 176.168 176.094 -0.086 0.000 1.019 118 V CA 0.299 62.561 62.300 -0.064 0.000 1.062 118 V CB 0.714 32.486 31.823 -0.086 0.000 0.979 118 V HN 0.401 nan 8.190 nan 0.000 0.477 119 Q N 4.471 124.227 119.800 -0.074 0.000 2.377 119 Q HA 0.559 4.899 4.340 0.000 0.000 0.249 119 Q C 0.806 176.739 176.000 -0.113 0.000 1.005 119 Q CA 0.465 56.218 55.803 -0.082 0.000 0.912 119 Q CB 1.339 30.043 28.738 -0.057 0.000 1.223 119 Q HN 1.076 nan 8.270 nan 0.000 0.459 120 G N 1.958 110.668 108.800 -0.150 0.000 2.445 120 G HA2 -0.196 3.764 3.960 0.000 0.000 0.212 120 G HA3 -0.196 3.764 3.960 0.000 0.000 0.212 120 G C -0.633 174.071 174.900 -0.327 0.000 1.217 120 G CA -0.697 44.276 45.100 -0.211 0.000 1.002 120 G HN 0.498 nan 8.290 nan 0.000 0.574 121 S N 0.252 115.651 115.700 -0.502 0.000 2.616 121 S HA 0.862 5.333 4.470 0.000 0.000 0.277 121 S C 0.664 174.944 174.600 -0.533 0.000 1.234 121 S CA 0.756 58.421 58.200 -0.891 0.000 1.028 121 S CB 1.249 63.281 63.200 -1.946 0.000 0.988 121 S HN 2.265 nan 8.310 nan 0.000 0.522 122 G N 0.272 108.842 108.800 -0.384 0.000 2.323 122 G HA2 0.454 4.414 3.960 0.000 0.000 0.291 122 G HA3 0.454 4.414 3.960 0.000 0.000 0.291 122 G C -2.658 172.279 174.900 0.062 0.000 1.278 122 G CA -0.871 44.285 45.100 0.093 0.000 0.860 122 G HN 0.545 nan 8.290 nan 0.000 0.504 123 W N -0.669 120.626 121.300 -0.009 0.000 3.032 123 W HA 0.660 5.321 4.660 0.001 0.000 0.335 123 W C 0.247 176.630 176.519 -0.226 0.000 1.154 123 W CA -0.230 56.987 57.345 -0.214 0.000 1.204 123 W CB 2.430 31.725 29.460 -0.275 0.000 1.416 123 W HN 0.927 nan 8.180 nan 0.000 0.521 124 G N 0.993 109.691 108.800 -0.169 0.000 2.379 124 G HA2 0.640 4.600 3.960 0.000 0.000 0.327 124 G HA3 0.640 4.600 3.960 0.000 0.000 0.327 124 G C -2.079 172.680 174.900 -0.235 0.000 1.145 124 G CA -0.479 44.558 45.100 -0.105 0.000 0.905 124 G HN 0.432 nan 8.290 nan 0.000 0.466 125 W N 1.090 122.458 121.300 0.112 0.000 2.936 125 W HA 0.537 5.197 4.660 0.001 0.000 0.338 125 W C -0.751 175.867 176.519 0.166 0.000 1.121 125 W CA -0.961 56.460 57.345 0.127 0.000 1.209 125 W CB 2.440 31.956 29.460 0.094 0.000 1.420 125 W HN 0.458 nan 8.180 nan 0.000 0.516 126 L N 3.013 124.552 121.223 0.526 0.000 2.287 126 L HA 0.948 5.288 4.340 0.000 0.000 0.287 126 L C -0.160 176.981 176.870 0.452 0.000 1.022 126 L CA -0.055 55.079 54.840 0.490 0.000 0.814 126 L CB 0.612 43.010 42.059 0.564 0.000 1.217 126 L HN 0.465 nan 8.230 nan 0.000 0.420 127 G N 3.211 112.236 108.800 0.375 0.000 2.816 127 G HA2 0.547 4.508 3.960 0.000 0.000 0.288 127 G HA3 0.547 4.508 3.960 0.000 0.000 0.288 127 G C -1.917 173.177 174.900 0.322 0.000 1.334 127 G CA -0.568 44.702 45.100 0.283 0.000 0.978 127 G HN 0.481 nan 8.290 nan 0.000 0.493 128 F N 1.162 121.181 119.950 0.115 0.000 2.467 128 F HA 0.498 5.026 4.527 0.000 0.000 0.336 128 F C -0.186 175.663 175.800 0.081 0.000 1.123 128 F CA -1.364 56.703 58.000 0.112 0.000 0.964 128 F CB 1.991 41.040 39.000 0.082 0.000 1.136 128 F HN 0.332 nan 8.300 nan 0.000 0.447 129 N N 6.232 124.590 118.700 -0.570 0.000 2.469 129 N HA 0.119 4.859 4.740 0.000 0.000 0.239 129 N C 0.663 175.813 175.510 -0.600 0.000 1.053 129 N CA 0.088 52.900 53.050 -0.397 0.000 0.937 129 N CB 0.854 39.203 38.487 -0.231 0.000 1.163 129 N HN 0.769 nan 8.380 nan 0.000 0.509 130 K N 2.134 122.406 120.400 -0.213 0.000 2.097 130 K HA -0.190 4.130 4.320 0.000 0.000 0.206 130 K C 1.352 177.893 176.600 -0.098 0.000 1.049 130 K CA 1.084 57.357 56.287 -0.022 0.000 0.933 130 K CB 0.233 32.794 32.500 0.102 0.000 0.717 130 K HN 0.662 nan 8.250 nan 0.000 0.442 131 E N 1.068 121.187 120.200 -0.134 0.000 2.031 131 E HA -0.193 4.157 4.350 0.000 0.000 0.193 131 E C 1.839 178.316 176.600 -0.205 0.000 0.994 131 E CA 1.036 57.358 56.400 -0.129 0.000 0.800 131 E CB 0.196 29.832 29.700 -0.108 0.000 0.752 131 E HN 0.073 nan 8.360 nan 0.000 0.447 132 R N -0.438 119.848 120.500 -0.356 0.000 2.275 132 R HA 0.055 4.395 4.340 0.000 0.000 0.199 132 R C 1.158 177.093 176.300 -0.607 0.000 0.989 132 R CA 0.789 56.548 56.100 -0.569 0.000 1.016 132 R CB -0.244 29.451 30.300 -1.009 0.000 0.918 132 R HN 0.415 nan 8.270 nan 0.000 0.473 133 G N 2.574 111.087 108.800 -0.479 0.000 2.295 133 G HA2 -0.290 3.671 3.960 0.000 0.000 0.287 133 G HA3 -0.290 3.671 3.960 0.000 0.000 0.287 133 G C -0.085 174.660 174.900 -0.258 0.000 1.055 133 G CA 1.187 46.126 45.100 -0.269 0.000 0.922 133 G HN 0.744 nan 8.290 nan 0.000 0.503 134 H N -3.308 115.412 119.070 -0.583 0.000 2.990 134 H HA 0.647 5.203 4.556 0.000 0.000 0.336 134 H C -0.164 174.929 175.328 -0.393 0.000 1.306 134 H CA -1.643 54.217 56.048 -0.314 0.000 1.118 134 H CB 1.008 30.664 29.762 -0.177 0.000 1.856 134 H HN 0.115 nan 8.280 nan 0.000 0.538 135 L N 1.075 122.350 121.223 0.087 0.000 2.452 135 L HA 0.216 4.556 4.340 0.000 0.000 0.267 135 L C 0.039 176.951 176.870 0.071 0.000 1.188 135 L CA 0.246 55.186 54.840 0.167 0.000 0.821 135 L CB 0.840 43.076 42.059 0.295 0.000 1.102 135 L HN 0.617 nan 8.230 nan 0.000 0.470 136 Q N 2.074 122.029 119.800 0.259 0.000 2.295 136 Q HA 0.479 4.820 4.340 0.000 0.000 0.268 136 Q C -1.558 174.651 176.000 0.349 0.000 1.010 136 Q CA -0.515 55.434 55.803 0.243 0.000 0.856 136 Q CB 2.264 31.083 28.738 0.135 0.000 1.349 136 Q HN 0.530 nan 8.270 nan 0.000 0.412 137 I N 2.404 123.198 120.570 0.373 0.000 2.428 137 I HA 0.793 4.963 4.170 0.000 0.000 0.296 137 I C -0.218 176.035 176.117 0.226 0.000 0.985 137 I CA -0.446 61.038 61.300 0.306 0.000 1.260 137 I CB 1.653 39.800 38.000 0.246 0.000 1.389 137 I HN 0.734 nan 8.210 nan 0.000 0.484 138 A N 4.543 127.508 122.820 0.241 0.000 2.606 138 A HA 0.911 5.231 4.320 0.000 0.000 0.293 138 A C -1.422 176.314 177.584 0.253 0.000 1.082 138 A CA -0.593 51.568 52.037 0.206 0.000 0.685 138 A CB 1.727 20.831 19.000 0.174 0.000 1.284 138 A HN 0.758 nan 8.150 nan 0.000 0.408 139 A N -0.128 122.813 122.820 0.201 0.000 2.365 139 A HA 0.693 5.013 4.320 0.000 0.000 0.318 139 A C -0.608 177.110 177.584 0.224 0.000 1.091 139 A CA -0.415 51.747 52.037 0.208 0.000 0.763 139 A CB 0.793 19.862 19.000 0.114 0.000 1.248 139 A HN 1.328 nan 8.150 nan 0.000 0.442 140 C N 3.152 122.631 119.300 0.299 0.000 2.507 140 C HA 0.773 5.233 4.460 0.000 0.000 0.319 140 C C -2.427 172.718 174.990 0.259 0.000 1.208 140 C CA -0.990 58.186 59.018 0.264 0.000 1.619 140 C CB 1.768 29.696 27.740 0.313 0.000 2.230 140 C HN 0.750 nan 8.230 nan 0.000 0.492 141 P HA 0.234 nan 4.420 nan 0.000 0.282 141 P C -0.065 177.396 177.300 0.268 0.000 1.249 141 P CA 0.423 63.620 63.100 0.161 0.000 0.806 141 P CB 0.757 32.514 31.700 0.094 0.000 0.984 142 N N 1.625 120.474 118.700 0.250 0.000 1.194 142 N HA -0.234 4.506 4.740 0.000 0.000 0.131 142 N C 0.828 176.890 175.510 0.920 0.000 0.688 142 N CA 1.201 54.568 53.050 0.529 0.000 0.927 142 N CB -1.366 37.396 38.487 0.458 0.000 1.224 142 N HN 0.579 nan 8.380 nan 0.000 0.529 143 Q N 1.518 121.763 119.800 0.742 0.000 2.179 143 Q HA 0.209 4.549 4.340 0.000 0.000 0.213 143 Q C -0.902 175.222 176.000 0.206 0.000 0.833 143 Q CA 0.018 56.082 55.803 0.434 0.000 0.990 143 Q CB -0.118 28.709 28.738 0.148 0.000 1.132 143 Q HN 0.434 nan 8.270 nan 0.000 0.493 144 D N 3.941 124.486 120.400 0.243 0.000 2.520 144 D HA 0.004 4.644 4.640 0.000 0.000 0.243 144 D C -2.124 174.185 176.300 0.016 0.000 1.160 144 D CA -0.551 53.521 54.000 0.121 0.000 0.877 144 D CB 0.609 41.485 40.800 0.127 0.000 1.150 144 D HN 0.109 nan 8.370 nan 0.000 0.494 145 P HA 0.009 nan 4.420 nan 0.000 0.278 145 P C 0.801 177.935 177.300 -0.275 0.000 1.238 145 P CA -0.657 62.307 63.100 -0.227 0.000 0.794 145 P CB 1.299 32.862 31.700 -0.227 0.000 0.955 146 L N 3.315 124.218 121.223 -0.533 0.000 1.956 146 L HA -0.232 4.108 4.340 0.000 0.000 0.216 146 L C 2.800 179.470 176.870 -0.332 0.000 1.073 146 L CA 2.215 56.724 54.840 -0.550 0.000 0.762 146 L CB -1.260 40.149 42.059 -1.082 0.000 0.889 146 L HN 0.472 nan 8.230 nan 0.000 0.433 147 Q N -1.125 118.474 119.800 -0.335 0.000 2.050 147 Q HA -0.152 4.188 4.340 0.000 0.000 0.202 147 Q C 2.028 177.947 176.000 -0.134 0.000 0.980 147 Q CA 1.766 57.450 55.803 -0.199 0.000 0.840 147 Q CB -0.563 28.066 28.738 -0.182 0.000 0.898 147 Q HN 0.636 nan 8.270 nan 0.000 0.424 148 G N -0.553 108.166 108.800 -0.136 0.000 2.448 148 G HA2 -0.251 3.709 3.960 0.000 0.000 0.219 148 G HA3 -0.251 3.709 3.960 0.000 0.000 0.219 148 G C 1.396 176.259 174.900 -0.061 0.000 1.127 148 G CA 1.391 46.440 45.100 -0.084 0.000 0.766 148 G HN 0.573 nan 8.290 nan 0.000 0.552 149 T N -3.357 111.155 114.554 -0.070 0.000 3.014 149 T HA 0.100 4.451 4.350 0.000 0.000 0.250 149 T C 1.962 176.642 174.700 -0.033 0.000 1.060 149 T CA 1.519 63.597 62.100 -0.037 0.000 1.040 149 T CB 0.275 69.133 68.868 -0.017 0.000 0.971 149 T HN 0.312 nan 8.240 nan 0.000 0.497 150 T N -3.295 111.226 114.554 -0.055 0.000 2.969 150 T HA 0.520 4.871 4.350 0.000 0.000 0.258 150 T C 1.941 176.616 174.700 -0.042 0.000 0.962 150 T CA 0.845 62.922 62.100 -0.039 0.000 0.903 150 T CB 0.064 68.910 68.868 -0.035 0.000 1.177 150 T HN 0.889 nan 8.240 nan 0.000 0.511 151 G N 1.788 110.553 108.800 -0.058 0.000 2.253 151 G HA2 -0.212 3.748 3.960 0.000 0.000 0.251 151 G HA3 -0.212 3.748 3.960 0.000 0.000 0.251 151 G C 0.001 174.873 174.900 -0.047 0.000 0.998 151 G CA 0.192 45.264 45.100 -0.047 0.000 0.621 151 G HN 0.667 nan 8.290 nan 0.000 0.524 152 L N 1.896 123.085 121.223 -0.057 0.000 2.426 152 L HA 0.353 4.693 4.340 0.000 0.000 0.271 152 L C 0.852 177.685 176.870 -0.060 0.000 1.169 152 L CA -0.753 54.065 54.840 -0.037 0.000 0.836 152 L CB 0.489 42.534 42.059 -0.023 0.000 1.112 152 L HN 0.015 nan 8.230 nan 0.000 0.465 153 I N 4.599 125.183 120.570 0.023 0.000 2.352 153 I HA 0.209 4.379 4.170 0.000 0.000 0.290 153 I C -1.885 174.227 176.117 -0.008 0.000 1.036 153 I CA -2.527 58.779 61.300 0.010 0.000 1.336 153 I CB 0.676 38.742 38.000 0.110 0.000 1.407 153 I HN 0.305 nan 8.210 nan 0.000 0.497 154 P HA 0.176 nan 4.420 nan 0.000 0.271 154 P C 0.168 177.519 177.300 0.085 0.000 1.220 154 P CA -0.021 62.975 63.100 -0.173 0.000 0.768 154 P CB 1.597 32.922 31.700 -0.625 0.000 0.848 155 L N 2.332 123.708 121.223 0.256 0.000 2.515 155 L HA 0.306 4.646 4.340 0.000 0.000 0.202 155 L C 0.719 177.781 176.870 0.321 0.000 1.056 155 L CA 0.333 55.332 54.840 0.265 0.000 0.847 155 L CB 0.017 42.248 42.059 0.287 0.000 1.131 155 L HN 0.274 nan 8.230 nan 0.000 0.484 156 L N 0.312 121.791 121.223 0.427 0.000 2.470 156 L HA 0.781 5.121 4.340 0.000 0.000 0.268 156 L C -0.665 176.365 176.870 0.267 0.000 0.964 156 L CA -0.236 54.792 54.840 0.312 0.000 0.839 156 L CB 1.772 43.985 42.059 0.256 0.000 1.276 156 L HN -0.044 nan 8.230 nan 0.000 0.403 157 G N 5.219 113.969 108.800 -0.082 0.000 2.448 157 G HA2 0.690 4.650 3.960 0.000 0.000 0.324 157 G HA3 0.690 4.650 3.960 0.000 0.000 0.324 157 G C -1.394 173.282 174.900 -0.375 0.000 1.203 157 G CA -0.464 44.111 45.100 -0.876 0.000 0.954 157 G HN 0.421 nan 8.290 nan 0.000 0.480 158 I N 2.088 122.363 120.570 -0.491 0.000 2.411 158 I HA 0.210 4.381 4.170 0.000 0.000 0.284 158 I C -0.862 174.784 176.117 -0.785 0.000 1.012 158 I CA -1.019 60.020 61.300 -0.436 0.000 1.119 158 I CB 1.477 39.258 38.000 -0.366 0.000 1.261 158 I HN 0.399 nan 8.210 nan 0.000 0.448 159 D N 6.150 125.698 120.400 -1.420 0.000 2.371 159 D HA 0.166 4.806 4.640 0.000 0.000 0.256 159 D C 0.682 176.375 176.300 -1.012 0.000 1.193 159 D CA 0.049 52.831 54.000 -2.029 0.000 0.881 159 D CB 1.266 40.622 40.800 -2.407 0.000 1.143 159 D HN 0.365 nan 8.370 nan 0.000 0.473 160 V N 1.628 121.070 119.914 -0.787 0.000 3.006 160 V HA 0.389 4.509 4.120 0.000 0.000 0.357 160 V C 0.026 175.902 176.094 -0.362 0.000 1.377 160 V CA -1.070 60.959 62.300 -0.453 0.000 1.198 160 V CB -1.099 30.531 31.823 -0.322 0.000 1.216 160 V HN 0.275 nan 8.190 nan 0.000 0.520 161 W N 1.406 122.278 121.300 -0.714 0.000 2.202 161 W HA 0.408 5.068 4.660 0.000 0.000 0.332 161 W C 1.540 177.707 176.519 -0.587 0.000 1.263 161 W CA -0.144 56.822 57.345 -0.632 0.000 1.223 161 W CB 0.701 29.590 29.460 -0.950 0.000 1.128 161 W HN 0.262 nan 8.180 nan 0.000 0.573 162 E N 0.615 120.707 120.200 -0.180 0.000 2.267 162 E HA -0.286 4.064 4.350 0.000 0.000 0.197 162 E C 1.806 178.341 176.600 -0.108 0.000 0.998 162 E CA 1.479 57.803 56.400 -0.127 0.000 0.830 162 E CB -0.216 29.450 29.700 -0.058 0.000 0.751 162 E HN 0.625 nan 8.360 nan 0.000 0.491 163 H N -0.355 118.689 119.070 -0.044 0.000 2.546 163 H HA 0.288 4.844 4.556 0.000 0.000 0.277 163 H C 0.869 175.981 175.328 -0.360 0.000 1.004 163 H CA 0.223 56.159 56.048 -0.187 0.000 1.231 163 H CB 0.000 29.538 29.762 -0.373 0.000 1.382 163 H HN 0.012 nan 8.280 nan 0.000 0.580 171 N N 1.155 119.844 118.700 -0.018 0.000 2.494 171 N HA -0.036 4.704 4.740 0.000 0.000 0.182 171 N C -0.100 175.392 175.510 -0.030 0.000 1.076 171 N CA 0.600 53.634 53.050 -0.026 0.000 0.908 171 N CB 0.007 38.481 38.487 -0.022 0.000 0.967 171 N HN 0.103 nan 8.380 nan 0.000 0.449 172 V N 2.420 122.320 119.914 -0.023 0.000 2.054 172 V HA 0.102 4.223 4.120 0.000 0.000 0.243 172 V C 1.919 177.997 176.094 -0.027 0.000 1.480 172 V CA -0.198 62.090 62.300 -0.021 0.000 1.440 172 V CB -0.692 31.125 31.823 -0.010 0.000 1.489 172 V HN 0.276 nan 8.190 nan 0.000 0.502 173 R N 3.823 124.298 120.500 -0.042 0.000 2.105 173 R HA -0.144 4.196 4.340 0.000 0.000 0.239 173 R C -0.485 175.791 176.300 -0.041 0.000 1.135 173 R CA 1.800 57.865 56.100 -0.057 0.000 0.967 173 R CB -0.772 29.481 30.300 -0.077 0.000 0.861 173 R HN 0.500 nan 8.270 nan 0.000 0.442 174 P HA -0.090 nan 4.420 nan 0.000 0.216 174 P C -0.301 177.006 177.300 0.013 0.000 1.150 174 P CA 1.072 64.168 63.100 -0.007 0.000 0.837 174 P CB -0.044 31.652 31.700 -0.006 0.000 0.786 178 K N 1.241 121.733 120.400 0.154 0.000 2.057 178 K HA -0.064 4.256 4.320 0.000 0.000 0.207 178 K C 1.748 178.490 176.600 0.236 0.000 1.049 178 K CA 1.830 58.265 56.287 0.246 0.000 0.931 178 K CB 0.238 32.819 32.500 0.136 0.000 0.714 178 K HN 0.273 nan 8.250 nan 0.000 0.440 179 A N 1.422 124.322 122.820 0.133 0.000 1.930 179 A HA -0.100 4.220 4.320 0.000 0.000 0.217 179 A C 2.085 179.688 177.584 0.030 0.000 1.175 179 A CA 1.113 53.227 52.037 0.130 0.000 0.627 179 A CB -0.502 18.593 19.000 0.158 0.000 0.815 179 A HN 0.485 nan 8.150 nan 0.000 0.443 180 I N -1.631 118.905 120.570 -0.058 0.000 2.454 180 I HA -0.256 3.914 4.170 0.000 0.000 0.254 180 I C 1.937 177.904 176.117 -0.249 0.000 1.156 180 I CA 1.046 62.234 61.300 -0.187 0.000 1.433 180 I CB -0.104 37.730 38.000 -0.276 0.000 1.082 180 I HN 0.605 nan 8.210 nan 0.000 0.432 181 W N 0.892 122.171 121.300 -0.036 0.000 2.387 181 W HA -0.172 4.488 4.660 0.000 0.000 0.272 181 W C 2.170 178.684 176.519 -0.009 0.000 1.224 181 W CA 0.477 57.839 57.345 0.028 0.000 1.210 181 W CB -0.570 28.946 29.460 0.094 0.000 1.125 181 W HN 0.165 nan 8.180 nan 0.000 0.572 182 N N 0.081 118.782 118.700 0.001 0.000 2.512 182 N HA -0.078 4.662 4.740 0.000 0.000 0.183 182 N C 1.255 176.630 175.510 -0.225 0.000 1.073 182 N CA 1.575 54.494 53.050 -0.218 0.000 0.911 182 N CB 0.019 38.021 38.487 -0.808 0.000 0.964 182 N HN 0.228 nan 8.380 nan 0.000 0.447 183 V N -2.040 117.760 119.914 -0.190 0.000 3.159 183 V HA 0.337 4.457 4.120 0.000 0.000 0.333 183 V C 0.271 176.242 176.094 -0.204 0.000 1.424 183 V CA -0.509 61.704 62.300 -0.145 0.000 1.125 183 V CB -0.040 31.722 31.823 -0.100 0.000 1.075 183 V HN -0.156 nan 8.190 nan 0.000 0.482 184 I N 3.057 123.464 120.570 -0.272 0.000 2.533 184 I HA 0.217 4.387 4.170 0.000 0.000 0.284 184 I C 0.567 176.329 176.117 -0.592 0.000 1.109 184 I CA 0.529 61.500 61.300 -0.548 0.000 1.412 184 I CB 0.321 37.766 38.000 -0.925 0.000 1.396 184 I HN 0.296 nan 8.210 nan 0.000 0.543 185 N N 6.606 125.045 118.700 -0.434 0.000 2.663 185 N HA 0.024 4.765 4.740 0.000 0.000 0.250 185 N C 0.675 176.065 175.510 -0.200 0.000 1.129 185 N CA -0.162 52.748 53.050 -0.233 0.000 0.995 185 N CB 0.053 38.468 38.487 -0.119 0.000 1.324 185 N HN 0.453 nan 8.380 nan 0.000 0.512 186 W N 1.337 122.677 121.300 0.067 0.000 2.421 186 W HA -0.075 4.586 4.660 0.001 0.000 0.270 186 W C 2.026 178.572 176.519 0.045 0.000 1.233 186 W CA 0.164 57.551 57.345 0.070 0.000 1.226 186 W CB 0.203 29.697 29.460 0.057 0.000 1.121 186 W HN 0.574 nan 8.180 nan 0.000 0.579 187 E N 0.990 121.315 120.200 0.208 0.000 2.077 187 E HA -0.289 4.061 4.350 0.000 0.000 0.193 187 E C 2.127 178.789 176.600 0.103 0.000 0.989 187 E CA 1.473 57.952 56.400 0.132 0.000 0.800 187 E CB -0.542 29.209 29.700 0.085 0.000 0.746 187 E HN 0.242 nan 8.360 nan 0.000 0.452 188 N N 0.340 119.086 118.700 0.076 0.000 2.142 188 N HA -0.134 4.606 4.740 0.000 0.000 0.186 188 N C 1.982 177.546 175.510 0.090 0.000 1.023 188 N CA 1.485 54.572 53.050 0.061 0.000 0.852 188 N CB 0.058 38.563 38.487 0.031 0.000 0.998 188 N HN 0.115 nan 8.380 nan 0.000 0.424 189 V N 0.951 120.941 119.914 0.128 0.000 2.332 189 V HA -0.186 3.934 4.120 0.000 0.000 0.248 189 V C 2.405 178.609 176.094 0.184 0.000 1.055 189 V CA 1.940 64.357 62.300 0.195 0.000 1.038 189 V CB -1.039 30.990 31.823 0.344 0.000 0.651 189 V HN 0.380 nan 8.190 nan 0.000 0.450 190 T N -0.578 114.086 114.554 0.182 0.000 2.821 190 T HA -0.172 4.178 4.350 0.000 0.000 0.267 190 T C 1.822 176.556 174.700 0.057 0.000 1.046 190 T CA 1.554 63.721 62.100 0.113 0.000 1.139 190 T CB -0.191 68.738 68.868 0.102 0.000 0.871 190 T HN 0.615 nan 8.240 nan 0.000 0.454 191 E N 0.697 120.931 120.200 0.058 0.000 2.051 191 E HA -0.045 4.305 4.350 0.000 0.000 0.192 191 E C 1.325 177.934 176.600 0.014 0.000 0.991 191 E CA 0.714 57.131 56.400 0.029 0.000 0.799 191 E CB 0.031 29.751 29.700 0.034 0.000 0.748 191 E HN 0.438 nan 8.360 nan 0.000 0.449 195 A N -0.393 122.371 122.820 -0.093 0.000 2.172 195 A HA -0.033 4.287 4.320 0.000 0.000 0.216 195 A C 1.921 179.443 177.584 -0.103 0.000 1.154 195 A CA 1.472 53.465 52.037 -0.073 0.000 0.701 195 A CB -0.786 18.188 19.000 -0.043 0.000 0.789 195 A HN 0.591 nan 8.150 nan 0.000 0.465 196 C N -0.238 118.940 119.300 -0.204 0.000 2.594 196 C HA 0.112 4.573 4.460 0.000 0.000 0.265 196 C C 1.999 176.842 174.990 -0.246 0.000 1.351 196 C CA 0.114 58.969 59.018 -0.273 0.000 1.744 196 C CB -0.558 26.782 27.740 -0.665 0.000 1.890 196 C HN 0.461 nan 8.230 nan 0.000 0.551 197 K N 1.635 121.906 120.400 -0.214 0.000 2.555 197 K HA 0.047 4.368 4.320 0.000 0.000 0.193 197 K C 0.639 177.212 176.600 -0.044 0.000 1.032 197 K CA 0.487 56.705 56.287 -0.115 0.000 1.004 197 K CB 0.022 32.463 32.500 -0.098 0.000 0.804 197 K HN 0.632 nan 8.250 nan 0.000 0.496 198 K N 0.000 120.376 120.400 -0.041 0.000 2.780 198 K HA 0.000 4.320 4.320 0.000 0.000 0.191 198 K CA 0.000 56.279 56.287 -0.014 0.000 0.838 198 K CB 0.000 32.491 32.500 -0.016 0.000 1.064 198 K HN 0.000 nan 8.250 nan 0.000 0.543