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 1xb8_1_C DATA FIRST_RESID 3 DATA SEQUENCE cSVDIQGNDQ MQFNTNAITV DKScKQFTVN LSHPGNLPKN VMGHNWVLST DATA SEQUENCE AADMQGVVTc GMASGLDKDY LcPDDSRVIA HTKLIGSGEK DSVTFDVSKL DATA SEQUENCE KEGEQYMFFC TFPGHSALMK GTLTLK 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 c HA 0.000 nan 4.570 nan 0.000 0.325 3 c C 0.000 173.780 174.090 -0.516 0.000 1.270 3 c CA 0.000 56.245 56.329 -0.140 0.000 1.963 3 c CB 0.000 42.442 42.510 -0.113 0.000 2.134 4 S N -0.472 114.900 115.700 -0.547 0.000 2.651 4 S HA 0.889 5.355 4.470 -0.006 0.000 0.279 4 S C -1.429 172.840 174.600 -0.551 0.000 1.148 4 S CA -0.612 57.096 58.200 -0.820 0.000 0.837 4 S CB 2.208 65.103 63.200 -0.508 0.000 1.138 4 S HN 0.761 nan 8.310 nan 0.000 0.478 5 V N 0.689 120.284 119.914 -0.531 0.000 2.888 5 V HA 0.577 4.693 4.120 -0.006 0.000 0.309 5 V C -2.043 173.884 176.094 -0.278 0.000 1.114 5 V CA -0.649 61.492 62.300 -0.266 0.000 0.940 5 V CB 2.159 33.913 31.823 -0.115 0.000 1.021 5 V HN 1.030 nan 8.190 nan 0.000 0.426 6 D N 5.648 125.935 120.400 -0.188 0.000 2.232 6 D HA 0.546 5.182 4.640 -0.006 0.000 0.242 6 D C -0.315 175.901 176.300 -0.140 0.000 1.093 6 D CA 0.346 54.249 54.000 -0.162 0.000 0.845 6 D CB 1.970 42.707 40.800 -0.106 0.000 1.124 6 D HN 0.717 nan 8.370 nan 0.000 0.467 7 I N 0.041 120.519 120.570 -0.154 0.000 2.730 7 I HA 0.349 4.515 4.170 -0.006 0.000 0.298 7 I C -1.470 174.654 176.117 0.011 0.000 1.089 7 I CA -0.700 60.544 61.300 -0.094 0.000 1.041 7 I CB 1.954 39.833 38.000 -0.202 0.000 1.235 7 I HN 0.121 nan 8.210 nan 0.000 0.423 8 Q N 4.357 124.210 119.800 0.087 0.000 2.342 8 Q HA 0.655 4.992 4.340 -0.006 0.000 0.267 8 Q C -0.636 175.485 176.000 0.202 0.000 1.038 8 Q CA -0.909 54.969 55.803 0.125 0.000 0.832 8 Q CB 2.336 31.124 28.738 0.083 0.000 1.323 8 Q HN 0.855 nan 8.270 nan 0.000 0.448 9 G N 1.660 110.520 108.800 0.101 0.000 2.530 9 G HA2 0.458 4.414 3.960 -0.006 0.000 0.316 9 G HA3 0.458 4.414 3.960 -0.006 0.000 0.316 9 G C -0.868 173.860 174.900 -0.287 0.000 1.298 9 G CA -0.476 44.494 45.100 -0.216 0.000 0.948 9 G HN 0.640 nan 8.290 nan 0.000 0.486 10 N N 0.200 118.747 118.700 -0.255 0.000 2.671 10 N HA 0.298 5.034 4.740 -0.006 0.000 0.303 10 N C 0.083 175.637 175.510 0.074 0.000 1.277 10 N CA -0.909 52.107 53.050 -0.057 0.000 0.933 10 N CB 0.992 39.469 38.487 -0.017 0.000 1.190 10 N HN 0.146 nan 8.380 nan 0.000 0.600 11 D N -0.979 119.492 120.400 0.118 0.000 2.371 11 D HA -0.040 4.597 4.640 -0.006 0.000 0.221 11 D C 0.256 176.572 176.300 0.026 0.000 0.986 11 D CA 0.970 55.038 54.000 0.114 0.000 0.899 11 D CB 0.001 40.860 40.800 0.098 0.000 0.902 11 D HN 0.559 nan 8.370 nan 0.000 0.530 12 Q N -0.544 119.246 119.800 -0.018 0.000 2.201 12 Q HA 0.290 4.626 4.340 -0.006 0.000 0.217 12 Q C 0.129 176.052 176.000 -0.129 0.000 0.860 12 Q CA -0.254 55.516 55.803 -0.055 0.000 0.984 12 Q CB 0.428 29.142 28.738 -0.039 0.000 1.095 12 Q HN 0.128 nan 8.270 nan 0.000 0.477 13 M N 0.848 120.329 119.600 -0.197 0.000 2.427 13 M HA -0.254 4.223 4.480 -0.006 0.000 0.204 13 M C -1.082 174.985 176.300 -0.388 0.000 0.413 13 M CA 0.931 55.998 55.300 -0.389 0.000 0.507 13 M CB -1.112 31.253 32.600 -0.391 0.000 1.823 13 M HN 0.269 nan 8.290 nan 0.000 0.859 14 Q N -0.692 118.881 119.800 -0.377 0.000 2.372 14 Q HA 0.664 5.000 4.340 -0.006 0.000 0.273 14 Q C -0.835 174.975 176.000 -0.316 0.000 1.078 14 Q CA -0.647 54.983 55.803 -0.289 0.000 0.806 14 Q CB 2.088 30.754 28.738 -0.121 0.000 1.332 14 Q HN 0.302 nan 8.270 nan 0.000 0.435 15 F N 1.078 120.968 119.950 -0.099 0.000 2.380 15 F HA 0.140 4.662 4.527 -0.007 0.000 0.325 15 F C 1.504 177.320 175.800 0.026 0.000 1.136 15 F CA -0.330 57.666 58.000 -0.007 0.000 1.171 15 F CB 0.773 39.872 39.000 0.165 0.000 1.230 15 F HN 0.678 nan 8.300 nan 0.000 0.554 16 N N -0.749 118.110 118.700 0.265 0.000 2.314 16 N HA 0.028 4.765 4.740 -0.006 0.000 0.200 16 N C -0.208 175.391 175.510 0.149 0.000 1.135 16 N CA -0.037 53.104 53.050 0.152 0.000 0.835 16 N CB 0.492 39.036 38.487 0.096 0.000 0.989 16 N HN 0.494 nan 8.380 nan 0.000 0.478 17 T N 0.262 114.947 114.554 0.219 0.000 2.923 17 T HA 0.208 4.555 4.350 -0.006 0.000 0.311 17 T C -1.019 173.895 174.700 0.356 0.000 1.183 17 T CA -0.850 61.382 62.100 0.220 0.000 1.020 17 T CB 1.391 70.348 68.868 0.149 0.000 1.165 17 T HN 0.317 nan 8.240 nan 0.000 0.482 18 N N 1.876 120.748 118.700 0.288 0.000 2.197 18 N HA 0.483 5.220 4.740 -0.006 0.000 0.228 18 N C -0.520 175.153 175.510 0.271 0.000 1.212 18 N CA -0.146 53.050 53.050 0.243 0.000 0.883 18 N CB 0.975 39.537 38.487 0.124 0.000 1.107 18 N HN 0.770 nan 8.380 nan 0.000 0.519 19 A N 0.350 123.405 122.820 0.392 0.000 2.530 19 A HA 0.593 4.910 4.320 -0.006 0.000 0.297 19 A C -1.700 176.038 177.584 0.257 0.000 1.059 19 A CA -0.663 51.569 52.037 0.326 0.000 0.782 19 A CB 0.655 19.762 19.000 0.179 0.000 1.301 19 A HN 0.168 nan 8.150 nan 0.000 0.394 20 I N 2.382 123.095 120.570 0.237 0.000 2.439 20 I HA 0.323 4.489 4.170 -0.006 0.000 0.285 20 I C -0.162 175.986 176.117 0.051 0.000 1.021 20 I CA -0.382 60.969 61.300 0.085 0.000 1.091 20 I CB 2.353 40.342 38.000 -0.018 0.000 1.242 20 I HN 0.613 nan 8.210 nan 0.000 0.439 21 T N 5.890 120.461 114.554 0.028 0.000 2.780 21 T HA 0.321 4.668 4.350 -0.006 0.000 0.294 21 T C -0.027 174.612 174.700 -0.102 0.000 0.949 21 T CA -0.434 61.661 62.100 -0.008 0.000 1.074 21 T CB 1.221 70.104 68.868 0.025 0.000 0.910 21 T HN 0.404 nan 8.240 nan 0.000 0.501 22 V N 1.299 121.091 119.914 -0.203 0.000 2.370 22 V HA 0.455 4.572 4.120 -0.006 0.000 0.283 22 V C 0.068 176.110 176.094 -0.087 0.000 1.023 22 V CA -1.124 60.979 62.300 -0.328 0.000 0.857 22 V CB 1.490 32.943 31.823 -0.616 0.000 0.985 22 V HN 0.739 nan 8.190 nan 0.000 0.443 23 D N 4.992 125.395 120.400 0.004 0.000 2.382 23 D HA 0.056 4.692 4.640 -0.006 0.000 0.259 23 D C 1.382 177.688 176.300 0.011 0.000 1.224 23 D CA 0.065 54.077 54.000 0.019 0.000 0.894 23 D CB 1.550 42.372 40.800 0.037 0.000 1.127 23 D HN 0.893 nan 8.370 nan 0.000 0.487 24 K N 1.427 121.833 120.400 0.010 0.000 2.281 24 K HA -0.173 4.143 4.320 -0.006 0.000 0.203 24 K C 1.494 178.102 176.600 0.012 0.000 1.046 24 K CA 1.284 57.579 56.287 0.013 0.000 0.938 24 K CB -0.182 32.330 32.500 0.020 0.000 0.737 24 K HN 0.278 nan 8.250 nan 0.000 0.458 25 S N 0.439 116.146 115.700 0.011 0.000 2.481 25 S HA -0.024 4.442 4.470 -0.006 0.000 0.231 25 S C 0.913 175.515 174.600 0.003 0.000 0.996 25 S CA 0.024 58.228 58.200 0.007 0.000 0.942 25 S CB -0.640 62.563 63.200 0.006 0.000 0.768 25 S HN 0.360 nan 8.310 nan 0.000 0.520 26 c N 2.999 121.603 118.600 0.006 0.000 2.632 26 c HA 0.321 4.887 4.570 -0.006 0.000 0.415 26 c C 1.865 175.949 174.090 -0.011 0.000 1.332 26 c CA -0.489 55.839 56.329 -0.002 0.000 1.874 26 c CB 0.235 42.758 42.510 0.022 0.000 2.596 26 c HN 0.687 nan 8.230 nan 0.000 0.590 27 K N 1.808 122.195 120.400 -0.021 0.000 2.057 27 K HA -0.078 4.238 4.320 -0.006 0.000 0.206 27 K C 0.615 177.191 176.600 -0.040 0.000 1.050 27 K CA 1.450 57.724 56.287 -0.022 0.000 0.935 27 K CB 0.159 32.646 32.500 -0.021 0.000 0.715 27 K HN 0.776 nan 8.250 nan 0.000 0.439 28 Q N -0.909 118.849 119.800 -0.069 0.000 2.433 28 Q HA 0.369 4.706 4.340 -0.006 0.000 0.279 28 Q C -1.722 174.179 176.000 -0.165 0.000 1.105 28 Q CA -0.910 54.816 55.803 -0.128 0.000 0.815 28 Q CB 2.209 30.874 28.738 -0.122 0.000 1.403 28 Q HN 0.089 nan 8.270 nan 0.000 0.435 29 F N 0.091 119.709 119.950 -0.552 0.000 2.551 29 F HA 0.544 5.067 4.527 -0.007 0.000 0.316 29 F C -1.024 174.417 175.800 -0.598 0.000 1.089 29 F CA -0.270 57.354 58.000 -0.627 0.000 0.915 29 F CB 2.137 40.618 39.000 -0.865 0.000 1.186 29 F HN 0.335 nan 8.300 nan 0.000 0.456 30 T N 4.871 118.761 114.554 -1.107 0.000 2.848 30 T HA 0.543 4.890 4.350 -0.006 0.000 0.285 30 T C -1.203 172.980 174.700 -0.861 0.000 0.995 30 T CA -0.592 61.076 62.100 -0.721 0.000 0.970 30 T CB 1.682 70.269 68.868 -0.469 0.000 0.976 30 T HN 0.327 nan 8.240 nan 0.000 0.441 31 V N 3.957 123.546 119.914 -0.541 0.000 2.370 31 V HA 0.396 4.512 4.120 -0.006 0.000 0.283 31 V C -0.197 175.650 176.094 -0.411 0.000 1.023 31 V CA -0.990 60.951 62.300 -0.599 0.000 0.857 31 V CB 1.199 32.423 31.823 -0.998 0.000 0.985 31 V HN 0.863 nan 8.190 nan 0.000 0.443 32 N N 4.520 123.010 118.700 -0.349 0.000 2.609 32 N HA 0.482 5.219 4.740 -0.006 0.000 0.234 32 N C -0.857 174.557 175.510 -0.161 0.000 1.001 32 N CA -0.500 52.422 53.050 -0.214 0.000 0.926 32 N CB 1.425 39.805 38.487 -0.177 0.000 1.130 32 N HN 0.538 nan 8.380 nan 0.000 0.510 33 L N 2.463 123.625 121.223 -0.101 0.000 2.292 33 L HA 0.538 4.874 4.340 -0.006 0.000 0.284 33 L C 0.001 176.908 176.870 0.060 0.000 1.065 33 L CA 0.059 54.895 54.840 -0.007 0.000 0.806 33 L CB 0.782 42.887 42.059 0.077 0.000 1.175 33 L HN 0.547 nan 8.230 nan 0.000 0.431 34 S N 2.825 118.581 115.700 0.094 0.000 2.704 34 S HA 0.569 5.036 4.470 -0.006 0.000 0.296 34 S C -0.941 173.786 174.600 0.211 0.000 1.138 34 S CA -0.696 57.582 58.200 0.130 0.000 0.875 34 S CB 1.538 64.785 63.200 0.080 0.000 1.151 34 S HN 0.742 nan 8.310 nan 0.000 0.500 35 H N 1.824 120.961 119.070 0.111 0.000 2.761 35 H HA 0.507 5.059 4.556 -0.006 0.000 0.263 35 H C -3.013 172.365 175.328 0.084 0.000 1.292 35 H CA -1.843 54.285 56.048 0.135 0.000 1.540 35 H CB 1.203 31.038 29.762 0.122 0.000 1.569 35 H HN 0.489 nan 8.280 nan 0.000 0.510 36 P HA 0.351 nan 4.420 nan 0.000 0.272 36 P C 0.490 177.943 177.300 0.254 0.000 1.240 36 P CA 0.710 63.927 63.100 0.196 0.000 0.791 36 P CB 1.171 32.943 31.700 0.119 0.000 0.978 37 G N 1.347 110.230 108.800 0.138 0.000 2.660 37 G HA2 -0.185 3.772 3.960 -0.006 0.000 0.247 37 G HA3 -0.185 3.772 3.960 -0.006 0.000 0.247 37 G C 0.015 174.939 174.900 0.040 0.000 1.328 37 G CA -0.217 44.948 45.100 0.108 0.000 0.884 37 G HN 0.523 nan 8.290 nan 0.000 0.531 38 N N -0.742 117.963 118.700 0.008 0.000 2.159 38 N HA 0.184 4.921 4.740 -0.006 0.000 0.217 38 N C 0.534 176.002 175.510 -0.070 0.000 1.223 38 N CA 0.052 53.083 53.050 -0.031 0.000 0.896 38 N CB 0.614 39.097 38.487 -0.007 0.000 1.064 38 N HN 0.490 nan 8.380 nan 0.000 0.518 39 L N 3.063 124.234 121.223 -0.086 0.000 2.305 39 L HA 0.393 4.730 4.340 -0.006 0.000 0.281 39 L C -2.001 174.749 176.870 -0.200 0.000 1.085 39 L CA -1.528 53.257 54.840 -0.093 0.000 0.813 39 L CB 1.148 43.192 42.059 -0.025 0.000 1.157 39 L HN -0.164 nan 8.230 nan 0.000 0.436 40 P HA 0.088 nan 4.420 nan 0.000 0.277 40 P C 0.041 177.280 177.300 -0.102 0.000 1.271 40 P CA -0.638 62.388 63.100 -0.122 0.000 0.795 40 P CB 1.024 32.694 31.700 -0.051 0.000 1.101 41 K N 1.080 121.447 120.400 -0.055 0.000 2.152 41 K HA -0.197 4.120 4.320 -0.006 0.000 0.206 41 K C 1.561 178.245 176.600 0.141 0.000 1.048 41 K CA 1.951 58.251 56.287 0.021 0.000 0.933 41 K CB -0.356 32.180 32.500 0.061 0.000 0.721 41 K HN 0.443 nan 8.250 nan 0.000 0.447 42 N N -0.427 118.360 118.700 0.145 0.000 2.463 42 N HA -0.083 4.653 4.740 -0.006 0.000 0.181 42 N C 1.233 176.944 175.510 0.336 0.000 1.078 42 N CA 0.810 54.014 53.050 0.257 0.000 0.902 42 N CB 0.331 38.906 38.487 0.147 0.000 0.970 42 N HN 0.078 nan 8.380 nan 0.000 0.451 43 V N -0.801 119.213 119.914 0.166 0.000 3.484 43 V HA 0.314 4.430 4.120 -0.006 0.000 0.252 43 V C 0.342 176.370 176.094 -0.110 0.000 1.282 43 V CA 0.473 62.855 62.300 0.137 0.000 1.104 43 V CB 0.110 31.977 31.823 0.074 0.000 0.868 43 V HN 0.252 nan 8.190 nan 0.000 0.457 44 M N 0.745 120.146 119.600 -0.331 0.000 4.145 44 M HA 0.512 4.989 4.480 -0.006 0.000 0.493 44 M C 0.124 176.033 176.300 -0.651 0.000 1.957 44 M CA -0.336 54.685 55.300 -0.465 0.000 0.584 44 M CB 0.396 32.918 32.600 -0.130 0.000 1.446 44 M HN 0.116 nan 8.290 nan 0.000 0.557 45 G N 0.768 109.027 108.800 -0.902 0.000 2.442 45 G HA2 0.474 4.431 3.960 -0.006 0.000 0.249 45 G HA3 0.474 4.431 3.960 -0.006 0.000 0.249 45 G C -0.903 173.830 174.900 -0.279 0.000 1.263 45 G CA -0.080 44.806 45.100 -0.355 0.000 0.846 45 G HN 0.594 nan 8.290 nan 0.000 0.555 46 H N 0.889 120.070 119.070 0.185 0.000 2.600 46 H HA 0.377 4.931 4.556 -0.004 0.000 0.357 46 H C -0.186 175.325 175.328 0.304 0.000 1.106 46 H CA -0.895 55.278 56.048 0.209 0.000 1.193 46 H CB 2.220 32.031 29.762 0.081 0.000 1.594 46 H HN 0.689 nan 8.280 nan 0.000 0.526 47 N N 0.616 119.610 118.700 0.491 0.000 2.577 47 N HA 0.256 4.993 4.740 -0.006 0.000 0.285 47 N C -1.450 174.388 175.510 0.548 0.000 1.309 47 N CA -1.004 52.313 53.050 0.446 0.000 0.798 47 N CB 1.751 40.448 38.487 0.349 0.000 1.463 47 N HN 0.629 nan 8.380 nan 0.000 0.518 48 W N 0.821 122.262 121.300 0.235 0.000 2.475 48 W HA 0.680 5.335 4.660 -0.009 0.000 0.320 48 W C -1.943 174.586 176.519 0.017 0.000 1.022 48 W CA -0.571 56.860 57.345 0.143 0.000 1.240 48 W CB 1.057 30.526 29.460 0.015 0.000 1.328 48 W HN 0.325 nan 8.180 nan 0.000 0.439 49 V N 7.784 127.322 119.914 -0.626 0.000 2.531 49 V HA 0.463 4.579 4.120 -0.006 0.000 0.301 49 V C -0.991 174.298 176.094 -1.343 0.000 1.034 49 V CA -0.972 60.852 62.300 -0.793 0.000 0.865 49 V CB 1.453 32.853 31.823 -0.704 0.000 0.995 49 V HN 0.409 nan 8.190 nan 0.000 0.424 50 L N 5.229 125.874 121.223 -0.964 0.000 2.322 50 L HA 0.927 5.263 4.340 -0.006 0.000 0.281 50 L C 0.046 176.703 176.870 -0.355 0.000 1.014 50 L CA 0.583 54.967 54.840 -0.760 0.000 0.815 50 L CB 1.809 43.407 42.059 -0.769 0.000 1.247 50 L HN 0.929 nan 8.230 nan 0.000 0.421 51 S N 1.021 116.671 115.700 -0.083 0.000 2.688 51 S HA 0.682 5.149 4.470 -0.006 0.000 0.275 51 S C -0.315 174.446 174.600 0.269 0.000 1.175 51 S CA -0.182 58.085 58.200 0.112 0.000 0.818 51 S CB 0.903 64.249 63.200 0.243 0.000 1.157 51 S HN 0.875 nan 8.310 nan 0.000 0.482 52 T N -1.271 113.454 114.554 0.286 0.000 2.802 52 T HA 0.563 4.909 4.350 -0.006 0.000 0.305 52 T C 1.626 176.419 174.700 0.156 0.000 1.053 52 T CA -0.132 62.130 62.100 0.269 0.000 1.058 52 T CB 0.314 69.251 68.868 0.116 0.000 0.988 52 T HN 1.406 nan 8.240 nan 0.000 0.539 53 A N 1.320 124.185 122.820 0.074 0.000 1.972 53 A HA 0.187 4.503 4.320 -0.006 0.000 0.219 53 A C 2.618 180.193 177.584 -0.014 0.000 1.169 53 A CA 1.676 53.727 52.037 0.023 0.000 0.635 53 A CB -1.440 17.554 19.000 -0.010 0.000 0.810 53 A HN 1.245 nan 8.150 nan 0.000 0.446 54 A N -0.534 122.279 122.820 -0.012 0.000 1.968 54 A HA -0.081 4.236 4.320 -0.006 0.000 0.217 54 A C 1.573 179.147 177.584 -0.017 0.000 1.169 54 A CA 1.579 53.603 52.037 -0.021 0.000 0.638 54 A CB -0.306 18.683 19.000 -0.018 0.000 0.812 54 A HN 0.388 nan 8.150 nan 0.000 0.446 55 D N -1.049 119.359 120.400 0.013 0.000 2.349 55 D HA 0.015 4.651 4.640 -0.006 0.000 0.224 55 D C 1.631 177.927 176.300 -0.007 0.000 1.029 55 D CA 0.371 54.384 54.000 0.021 0.000 0.879 55 D CB -0.041 40.798 40.800 0.066 0.000 0.906 55 D HN 0.567 nan 8.370 nan 0.000 0.528 56 M N 0.259 119.812 119.600 -0.079 0.000 2.067 56 M HA -0.275 4.201 4.480 -0.006 0.000 0.260 56 M C 2.118 178.213 176.300 -0.341 0.000 1.069 56 M CA 1.620 56.729 55.300 -0.317 0.000 1.117 56 M CB 0.123 32.455 32.600 -0.446 0.000 1.334 56 M HN -0.203 nan 8.290 nan 0.000 0.407 57 Q N 0.260 119.925 119.800 -0.225 0.000 2.096 57 Q HA -0.105 4.231 4.340 -0.006 0.000 0.204 57 Q C 1.841 177.771 176.000 -0.116 0.000 0.982 57 Q CA 2.472 58.168 55.803 -0.179 0.000 0.850 57 Q CB -1.048 27.617 28.738 -0.122 0.000 0.901 57 Q HN 0.667 nan 8.270 nan 0.000 0.422 58 G N -0.877 107.879 108.800 -0.073 0.000 2.422 58 G HA2 -0.136 3.820 3.960 -0.006 0.000 0.218 58 G HA3 -0.136 3.820 3.960 -0.006 0.000 0.218 58 G C 1.415 176.308 174.900 -0.013 0.000 1.140 58 G CA 0.816 45.895 45.100 -0.035 0.000 0.775 58 G HN 0.301 nan 8.290 nan 0.000 0.545 59 V N 0.494 120.409 119.914 0.001 0.000 2.358 59 V HA -0.148 3.969 4.120 -0.006 0.000 0.246 59 V C 2.977 179.116 176.094 0.074 0.000 1.047 59 V CA 1.327 63.673 62.300 0.076 0.000 1.035 59 V CB -0.225 31.723 31.823 0.210 0.000 0.658 59 V HN 0.243 nan 8.190 nan 0.000 0.452 60 V N -0.198 119.706 119.914 -0.016 0.000 2.295 60 V HA -0.272 3.844 4.120 -0.006 0.000 0.246 60 V C 2.592 178.676 176.094 -0.015 0.000 1.049 60 V CA 2.677 64.962 62.300 -0.025 0.000 1.024 60 V CB -0.934 30.795 31.823 -0.157 0.000 0.648 60 V HN 0.597 nan 8.190 nan 0.000 0.447 61 T N -1.429 113.105 114.554 -0.034 0.000 2.684 61 T HA -0.273 4.074 4.350 -0.006 0.000 0.267 61 T C 1.956 176.654 174.700 -0.004 0.000 1.036 61 T CA 1.946 64.031 62.100 -0.025 0.000 1.148 61 T CB -0.582 68.267 68.868 -0.031 0.000 0.863 61 T HN 0.575 nan 8.240 nan 0.000 0.436 62 c N 1.224 119.828 118.600 0.007 0.000 2.432 62 c HA 0.042 4.608 4.570 -0.006 0.000 0.277 62 c C 3.099 177.209 174.090 0.033 0.000 1.249 62 c CA 0.916 57.254 56.329 0.016 0.000 1.725 62 c CB -1.475 41.044 42.510 0.016 0.000 2.028 62 c HN 0.712 nan 8.230 nan 0.000 0.477 63 G N 0.071 108.904 108.800 0.055 0.000 2.446 63 G HA2 -0.255 3.702 3.960 -0.006 0.000 0.217 63 G HA3 -0.255 3.702 3.960 -0.006 0.000 0.217 63 G C 1.645 176.633 174.900 0.148 0.000 1.168 63 G CA 1.136 46.293 45.100 0.096 0.000 0.771 63 G HN 0.559 nan 8.290 nan 0.000 0.551 64 M N 0.761 120.409 119.600 0.079 0.000 2.149 64 M HA -0.074 4.403 4.480 -0.006 0.000 0.261 64 M C 2.755 179.124 176.300 0.115 0.000 1.064 64 M CA 1.453 56.777 55.300 0.040 0.000 1.102 64 M CB -0.208 32.346 32.600 -0.077 0.000 1.369 64 M HN 0.330 nan 8.290 nan 0.000 0.408 65 A N -1.193 121.664 122.820 0.062 0.000 2.251 65 A HA 0.092 4.408 4.320 -0.006 0.000 0.209 65 A C 1.948 179.548 177.584 0.026 0.000 1.187 65 A CA 0.598 52.657 52.037 0.037 0.000 0.823 65 A CB -0.269 18.738 19.000 0.011 0.000 0.846 65 A HN 0.379 nan 8.150 nan 0.000 0.486 66 S N -0.760 114.960 115.700 0.034 0.000 2.503 66 S HA 0.434 4.900 4.470 -0.006 0.000 0.217 66 S C 1.034 175.559 174.600 -0.124 0.000 0.999 66 S CA 0.620 58.801 58.200 -0.031 0.000 0.914 66 S CB -0.001 63.182 63.200 -0.029 0.000 0.782 66 S HN 1.632 nan 8.310 nan 0.000 0.520 67 G N 1.220 109.899 108.800 -0.201 0.000 2.699 67 G HA2 -0.126 3.830 3.960 -0.006 0.000 0.686 67 G HA3 -0.126 3.830 3.960 -0.006 0.000 0.686 67 G C 0.067 174.361 174.900 -1.010 0.000 1.301 67 G CA -0.282 44.543 45.100 -0.458 0.000 0.816 67 G HN 0.242 nan 8.290 nan 0.000 0.595 68 L N 0.564 121.205 121.223 -0.969 0.000 2.012 68 L HA 0.021 4.357 4.340 -0.006 0.000 0.210 68 L C 2.395 179.040 176.870 -0.374 0.000 1.073 68 L CA 3.072 57.465 54.840 -0.744 0.000 0.748 68 L CB -0.900 41.012 42.059 -0.245 0.000 0.891 68 L HN 0.869 nan 8.230 nan 0.000 0.431 69 D N -0.057 120.191 120.400 -0.255 0.000 2.200 69 D HA -0.280 4.357 4.640 -0.006 0.000 0.192 69 D C 1.484 177.707 176.300 -0.129 0.000 1.008 69 D CA 1.816 55.729 54.000 -0.146 0.000 0.872 69 D CB -0.043 40.685 40.800 -0.120 0.000 0.923 69 D HN 0.448 nan 8.370 nan 0.000 0.447 70 K N -0.205 120.087 120.400 -0.180 0.000 2.493 70 K HA 0.071 4.387 4.320 -0.006 0.000 0.207 70 K C -0.410 176.124 176.600 -0.110 0.000 1.033 70 K CA 0.150 56.365 56.287 -0.120 0.000 1.161 70 K CB 0.654 33.091 32.500 -0.106 0.000 0.873 70 K HN -0.022 nan 8.250 nan 0.000 0.491 71 D N 0.367 120.689 120.400 -0.130 0.000 2.811 71 D HA -0.217 4.420 4.640 -0.006 0.000 0.231 71 D C -0.841 175.503 176.300 0.073 0.000 1.157 71 D CA 0.905 54.898 54.000 -0.013 0.000 0.716 71 D CB -1.601 39.241 40.800 0.070 0.000 1.077 71 D HN 0.360 nan 8.370 nan 0.000 0.428 72 Y N -3.303 116.996 120.300 -0.002 0.000 3.225 72 Y HA -0.226 4.329 4.550 0.008 0.000 0.211 72 Y C 0.252 176.145 175.900 -0.012 0.000 1.223 72 Y CA 0.446 58.529 58.100 -0.027 0.000 1.284 72 Y CB -1.350 37.082 38.460 -0.047 0.000 1.367 72 Y HN 0.323 nan 8.280 nan 0.000 0.566 73 L N -0.653 120.597 121.223 0.044 0.000 2.431 73 L HA 0.636 4.973 4.340 -0.006 0.000 0.266 73 L C -0.506 176.341 176.870 -0.039 0.000 0.978 73 L CA -0.811 54.020 54.840 -0.014 0.000 0.822 73 L CB 1.517 43.500 42.059 -0.126 0.000 1.310 73 L HN 0.205 nan 8.230 nan 0.000 0.409 74 c N 5.038 123.623 118.600 -0.025 0.000 2.585 74 c HA 0.441 5.007 4.570 -0.006 0.000 0.406 74 c C -1.955 172.111 174.090 -0.039 0.000 1.312 74 c CA -0.751 55.565 56.329 -0.023 0.000 1.924 74 c CB 0.002 42.510 42.510 -0.004 0.000 2.578 74 c HN 0.583 nan 8.230 nan 0.000 0.580 75 P HA 0.196 nan 4.420 nan 0.000 0.275 75 P C -0.170 177.130 177.300 0.000 0.000 1.228 75 P CA 0.393 63.484 63.100 -0.015 0.000 0.786 75 P CB 0.325 32.022 31.700 -0.005 0.000 0.927 76 D N -1.018 119.391 120.400 0.015 0.000 2.751 76 D HA -0.183 4.453 4.640 -0.006 0.000 0.233 76 D C -0.246 176.064 176.300 0.017 0.000 1.149 76 D CA 1.020 55.033 54.000 0.022 0.000 0.682 76 D CB -1.489 39.322 40.800 0.019 0.000 1.068 76 D HN 0.448 nan 8.370 nan 0.000 0.429 77 D N 0.641 121.048 120.400 0.012 0.000 2.422 77 D HA 0.126 4.762 4.640 -0.006 0.000 0.227 77 D C 1.370 177.684 176.300 0.023 0.000 1.190 77 D CA 0.234 54.243 54.000 0.014 0.000 0.905 77 D CB 0.646 41.451 40.800 0.008 0.000 1.034 77 D HN 0.099 nan 8.370 nan 0.000 0.507 78 S N 3.849 119.564 115.700 0.025 0.000 2.465 78 S HA -0.209 4.258 4.470 -0.006 0.000 0.241 78 S C 1.494 176.113 174.600 0.030 0.000 1.000 78 S CA 0.691 58.908 58.200 0.028 0.000 0.964 78 S CB -0.105 63.111 63.200 0.026 0.000 0.763 78 S HN 0.516 nan 8.310 nan 0.000 0.512 79 R N 0.405 120.925 120.500 0.034 0.000 2.276 79 R HA 0.232 4.569 4.340 -0.006 0.000 0.203 79 R C -0.212 176.113 176.300 0.041 0.000 1.017 79 R CA 0.252 56.379 56.100 0.045 0.000 1.010 79 R CB -0.119 30.213 30.300 0.054 0.000 0.900 79 R HN 0.291 nan 8.270 nan 0.000 0.469 80 V N 2.121 122.050 119.914 0.025 0.000 2.372 80 V HA 0.077 4.193 4.120 -0.006 0.000 0.261 80 V C 1.369 177.447 176.094 -0.026 0.000 1.055 80 V CA 0.000 62.299 62.300 -0.002 0.000 0.930 80 V CB 0.928 32.755 31.823 0.007 0.000 1.031 80 V HN 0.195 nan 8.190 nan 0.000 0.479 81 I N 3.562 124.064 120.570 -0.113 0.000 2.286 81 I HA 0.125 4.291 4.170 -0.006 0.000 0.245 81 I C 1.149 177.109 176.117 -0.262 0.000 1.104 81 I CA 1.354 62.541 61.300 -0.188 0.000 1.397 81 I CB 0.074 37.892 38.000 -0.302 0.000 1.072 81 I HN 0.700 nan 8.210 nan 0.000 0.417 82 A N -0.332 122.302 122.820 -0.310 0.000 2.610 82 A HA 0.710 5.027 4.320 -0.006 0.000 0.291 82 A C -1.457 176.112 177.584 -0.024 0.000 1.086 82 A CA -0.447 51.445 52.037 -0.242 0.000 0.677 82 A CB 1.054 19.688 19.000 -0.610 0.000 1.278 82 A HN 0.479 nan 8.150 nan 0.000 0.414 83 H N -1.733 117.370 119.070 0.056 0.000 3.112 83 H HA 0.675 5.226 4.556 -0.008 0.000 0.347 83 H C -0.288 175.157 175.328 0.197 0.000 1.188 83 H CA -0.102 56.023 56.048 0.129 0.000 1.240 83 H CB 0.550 30.327 29.762 0.024 0.000 1.920 83 H HN 0.960 nan 8.280 nan 0.000 0.535 84 T N -0.537 114.218 114.554 0.335 0.000 2.770 84 T HA 0.301 4.648 4.350 -0.006 0.000 0.281 84 T C 0.380 175.283 174.700 0.340 0.000 0.981 84 T CA -0.706 61.542 62.100 0.247 0.000 0.955 84 T CB 0.865 69.883 68.868 0.250 0.000 1.060 84 T HN 0.913 nan 8.240 nan 0.000 0.531 85 K N -0.042 120.504 120.400 0.242 0.000 2.118 85 K HA 0.449 4.766 4.320 -0.006 0.000 0.240 85 K C -0.434 176.309 176.600 0.238 0.000 1.035 85 K CA -0.990 55.436 56.287 0.232 0.000 0.899 85 K CB 0.348 32.943 32.500 0.158 0.000 1.085 85 K HN 0.481 nan 8.250 nan 0.000 0.498 86 L N 2.613 123.968 121.223 0.219 0.000 2.331 86 L HA 0.343 4.679 4.340 -0.006 0.000 0.278 86 L C -0.484 176.511 176.870 0.209 0.000 1.106 86 L CA -0.165 54.825 54.840 0.249 0.000 0.824 86 L CB 0.486 42.703 42.059 0.263 0.000 1.142 86 L HN 0.692 nan 8.230 nan 0.000 0.443 87 I N 1.645 122.355 120.570 0.233 0.000 2.846 87 I HA 0.954 5.121 4.170 -0.006 0.000 0.307 87 I C 0.212 176.443 176.117 0.189 0.000 1.053 87 I CA -0.630 60.786 61.300 0.193 0.000 1.050 87 I CB 1.896 40.020 38.000 0.207 0.000 1.239 87 I HN 0.604 nan 8.210 nan 0.000 0.439 88 G N 1.755 110.586 108.800 0.050 0.000 2.887 88 G HA2 0.444 4.401 3.960 -0.006 0.000 0.277 88 G HA3 0.444 4.401 3.960 -0.006 0.000 0.277 88 G C -0.865 173.767 174.900 -0.447 0.000 1.346 88 G CA -0.910 44.069 45.100 -0.201 0.000 1.058 88 G HN 0.666 nan 8.290 nan 0.000 0.535 89 S N -0.671 114.598 115.700 -0.719 0.000 2.626 89 S HA 0.347 4.813 4.470 -0.006 0.000 0.303 89 S C 1.509 176.008 174.600 -0.168 0.000 1.256 89 S CA 1.373 59.272 58.200 -0.501 0.000 1.069 89 S CB 0.324 63.335 63.200 -0.316 0.000 0.807 89 S HN 2.031 nan 8.310 nan 0.000 0.500 90 G N 2.881 111.651 108.800 -0.050 0.000 2.184 90 G HA2 -0.244 3.713 3.960 -0.006 0.000 0.264 90 G HA3 -0.244 3.713 3.960 -0.006 0.000 0.264 90 G C -0.088 174.822 174.900 0.016 0.000 0.975 90 G CA 0.465 45.565 45.100 0.000 0.000 0.642 90 G HN 0.664 nan 8.290 nan 0.000 0.536 91 E N -0.047 120.167 120.200 0.024 0.000 2.280 91 E HA 0.611 4.957 4.350 -0.006 0.000 0.261 91 E C 0.243 176.892 176.600 0.081 0.000 1.088 91 E CA -0.275 56.152 56.400 0.046 0.000 0.915 91 E CB 0.847 30.575 29.700 0.045 0.000 1.141 91 E HN 0.434 nan 8.360 nan 0.000 0.433 92 K N 0.384 120.824 120.400 0.067 0.000 2.508 92 K HA 0.599 4.916 4.320 -0.006 0.000 0.260 92 K C -1.904 174.729 176.600 0.056 0.000 0.949 92 K CA -0.789 55.536 56.287 0.064 0.000 0.834 92 K CB 2.078 34.597 32.500 0.033 0.000 1.365 92 K HN 0.337 nan 8.250 nan 0.000 0.437 93 D N -0.055 120.375 120.400 0.051 0.000 2.736 93 D HA 0.469 5.106 4.640 -0.006 0.000 0.223 93 D C -1.488 174.811 176.300 -0.003 0.000 1.231 93 D CA -0.309 53.713 54.000 0.037 0.000 0.818 93 D CB 2.320 43.166 40.800 0.077 0.000 1.587 93 D HN 0.541 nan 8.370 nan 0.000 0.463 94 S N 0.922 116.606 115.700 -0.027 0.000 2.472 94 S HA 0.658 5.125 4.470 -0.006 0.000 0.303 94 S C -1.181 173.389 174.600 -0.050 0.000 1.099 94 S CA -0.667 57.489 58.200 -0.073 0.000 1.077 94 S CB 1.703 64.846 63.200 -0.095 0.000 1.031 94 S HN 0.362 nan 8.310 nan 0.000 0.487 95 V N 3.646 123.522 119.914 -0.064 0.000 2.495 95 V HA 0.657 4.773 4.120 -0.006 0.000 0.298 95 V C -0.636 175.467 176.094 0.015 0.000 1.031 95 V CA -0.110 62.193 62.300 0.005 0.000 0.871 95 V CB 1.993 33.866 31.823 0.084 0.000 0.988 95 V HN 0.923 nan 8.190 nan 0.000 0.432 96 T N 8.027 122.601 114.554 0.034 0.000 2.807 96 T HA 0.719 5.066 4.350 -0.006 0.000 0.279 96 T C -0.802 173.988 174.700 0.151 0.000 0.993 96 T CA -0.093 62.004 62.100 -0.005 0.000 0.970 96 T CB 0.874 69.700 68.868 -0.071 0.000 0.950 96 T HN 0.647 nan 8.240 nan 0.000 0.441 97 F N -0.572 119.388 119.950 0.018 0.000 2.629 97 F HA 0.715 5.238 4.527 -0.006 0.000 0.316 97 F C -0.887 174.939 175.800 0.044 0.000 1.081 97 F CA -1.505 56.515 58.000 0.033 0.000 0.954 97 F CB 0.814 39.845 39.000 0.052 0.000 1.337 97 F HN 0.191 nan 8.300 nan 0.000 0.474 98 D N 1.779 122.315 120.400 0.227 0.000 2.390 98 D HA 0.177 4.813 4.640 -0.006 0.000 0.249 98 D C 1.407 177.805 176.300 0.164 0.000 1.144 98 D CA -0.018 54.053 54.000 0.118 0.000 0.880 98 D CB 1.909 42.774 40.800 0.108 0.000 1.182 98 D HN 0.636 nan 8.370 nan 0.000 0.451 99 V N 1.077 121.013 119.914 0.038 0.000 2.809 99 V HA -0.191 3.925 4.120 -0.006 0.000 0.256 99 V C 1.844 177.994 176.094 0.093 0.000 1.080 99 V CA 1.632 63.963 62.300 0.051 0.000 1.102 99 V CB -0.759 31.057 31.823 -0.012 0.000 0.705 99 V HN 0.505 nan 8.190 nan 0.000 0.475 100 S N 0.193 115.942 115.700 0.080 0.000 2.469 100 S HA -0.174 4.293 4.470 -0.006 0.000 0.238 100 S C 1.812 176.466 174.600 0.091 0.000 0.998 100 S CA 1.503 59.748 58.200 0.075 0.000 0.957 100 S CB -0.718 62.517 63.200 0.059 0.000 0.764 100 S HN 0.721 nan 8.310 nan 0.000 0.514 101 K N 0.321 120.792 120.400 0.119 0.000 2.439 101 K HA 0.221 4.537 4.320 -0.006 0.000 0.197 101 K C 0.164 176.817 176.600 0.088 0.000 1.041 101 K CA 0.369 56.716 56.287 0.100 0.000 0.970 101 K CB -0.189 32.370 32.500 0.100 0.000 0.773 101 K HN 0.449 nan 8.250 nan 0.000 0.479 102 L N 0.695 121.983 121.223 0.108 0.000 2.344 102 L HA 0.351 4.688 4.340 -0.006 0.000 0.272 102 L C -0.451 176.533 176.870 0.191 0.000 1.035 102 L CA -0.848 54.075 54.840 0.137 0.000 0.807 102 L CB 1.514 43.622 42.059 0.083 0.000 1.237 102 L HN -0.165 nan 8.230 nan 0.000 0.442 103 K N 0.840 121.414 120.400 0.290 0.000 2.422 103 K HA 0.383 4.699 4.320 -0.006 0.000 0.251 103 K C -1.083 175.606 176.600 0.148 0.000 0.933 103 K CA -0.833 55.557 56.287 0.171 0.000 0.798 103 K CB 2.560 35.134 32.500 0.124 0.000 1.238 103 K HN 0.429 nan 8.250 nan 0.000 0.428 104 E N 0.211 120.463 120.200 0.086 0.000 2.404 104 E HA 0.120 4.466 4.350 -0.006 0.000 0.261 104 E C 0.799 177.406 176.600 0.012 0.000 1.074 104 E CA 1.456 57.889 56.400 0.055 0.000 0.917 104 E CB 0.572 30.296 29.700 0.040 0.000 0.965 104 E HN 0.746 nan 8.360 nan 0.000 0.433 105 G N 3.043 111.837 108.800 -0.009 0.000 2.812 105 G HA2 -0.350 3.607 3.960 -0.006 0.000 0.219 105 G HA3 -0.350 3.607 3.960 -0.006 0.000 0.219 105 G C 0.272 175.108 174.900 -0.107 0.000 1.275 105 G CA 0.360 45.434 45.100 -0.042 0.000 0.769 105 G HN 0.613 nan 8.290 nan 0.000 0.527 106 E N 2.441 122.532 120.200 -0.182 0.000 2.502 106 E HA 0.387 4.734 4.350 -0.006 0.000 0.261 106 E C 0.524 176.810 176.600 -0.523 0.000 0.974 106 E CA 0.461 56.628 56.400 -0.387 0.000 0.936 106 E CB 0.144 29.505 29.700 -0.565 0.000 0.926 106 E HN 0.559 nan 8.360 nan 0.000 0.459 107 Q N 3.304 122.862 119.800 -0.404 0.000 2.337 107 Q HA 0.242 4.578 4.340 -0.006 0.000 0.255 107 Q C -1.066 174.753 176.000 -0.302 0.000 0.997 107 Q CA -0.246 55.398 55.803 -0.264 0.000 0.925 107 Q CB 0.630 29.292 28.738 -0.127 0.000 1.212 107 Q HN 0.479 nan 8.270 nan 0.000 0.436 108 Y N 1.332 121.654 120.300 0.037 0.000 2.509 108 Y HA 0.545 5.092 4.550 -0.005 0.000 0.341 108 Y C 0.095 176.036 175.900 0.068 0.000 1.038 108 Y CA -1.041 57.089 58.100 0.049 0.000 1.089 108 Y CB 1.389 39.879 38.460 0.049 0.000 1.241 108 Y HN 0.421 nan 8.280 nan 0.000 0.468 109 M N 3.348 123.110 119.600 0.271 0.000 2.530 109 M HA 0.431 4.907 4.480 -0.006 0.000 0.307 109 M C -1.105 175.304 176.300 0.182 0.000 1.161 109 M CA -0.820 54.598 55.300 0.197 0.000 0.903 109 M CB 1.975 34.675 32.600 0.166 0.000 1.711 109 M HN 0.656 nan 8.290 nan 0.000 0.451 110 F N 1.212 121.142 119.950 -0.033 0.000 2.507 110 F HA 0.975 5.498 4.527 -0.007 0.000 0.327 110 F C -1.120 174.628 175.800 -0.087 0.000 1.068 110 F CA -1.149 56.547 58.000 -0.507 0.000 0.965 110 F CB 1.239 39.709 39.000 -0.884 0.000 1.192 110 F HN 0.539 nan 8.300 nan 0.000 0.476 111 F N -0.142 119.743 119.950 -0.108 0.000 2.807 111 F HA 0.535 5.058 4.527 -0.007 0.000 0.316 111 F C -1.589 174.381 175.800 0.282 0.000 1.162 111 F CA -1.881 56.185 58.000 0.110 0.000 0.910 111 F CB 0.361 39.352 39.000 -0.015 0.000 1.314 111 F HN 0.848 nan 8.300 nan 0.000 0.454 112 C N 1.596 121.217 119.300 0.535 0.000 2.350 112 C HA 0.647 5.104 4.460 -0.006 0.000 0.348 112 C C 1.358 176.600 174.990 0.420 0.000 1.260 112 C CA 0.616 59.896 59.018 0.436 0.000 1.966 112 C CB 0.576 28.517 27.740 0.335 0.000 2.380 112 C HN 1.025 nan 8.230 nan 0.000 0.535 113 T N 2.068 116.839 114.554 0.361 0.000 3.105 113 T HA 0.185 4.531 4.350 -0.006 0.000 0.253 113 T C 0.165 174.919 174.700 0.091 0.000 1.047 113 T CA -0.224 62.036 62.100 0.266 0.000 0.944 113 T CB -0.375 68.650 68.868 0.262 0.000 1.016 113 T HN 0.627 nan 8.240 nan 0.000 0.544 114 F N 3.480 123.372 119.950 -0.097 0.000 2.529 114 F HA 0.359 4.880 4.527 -0.009 0.000 0.365 114 F C -2.337 173.089 175.800 -0.622 0.000 1.102 114 F CA -2.504 55.185 58.000 -0.519 0.000 1.271 114 F CB 0.543 39.242 39.000 -0.502 0.000 1.120 114 F HN -0.055 nan 8.300 nan 0.000 0.579 115 P HA 0.054 nan 4.420 nan 0.000 0.258 115 P C 0.289 177.467 177.300 -0.204 0.000 1.172 115 P CA 1.684 64.399 63.100 -0.642 0.000 0.762 115 P CB 0.125 31.343 31.700 -0.805 0.000 0.764 116 G N 2.414 111.180 108.800 -0.057 0.000 2.153 116 G HA2 -0.320 3.636 3.960 -0.006 0.000 0.252 116 G HA3 -0.320 3.636 3.960 -0.006 0.000 0.252 116 G C 0.844 175.900 174.900 0.261 0.000 0.994 116 G CA 0.214 45.366 45.100 0.086 0.000 0.698 116 G HN 0.711 nan 8.290 nan 0.000 0.521 117 H N -0.129 118.990 119.070 0.082 0.000 2.547 117 H HA 0.064 4.618 4.556 -0.004 0.000 0.272 117 H C 2.767 178.101 175.328 0.010 0.000 0.971 117 H CA 0.823 56.910 56.048 0.066 0.000 1.245 117 H CB 0.345 30.188 29.762 0.135 0.000 1.440 117 H HN 0.610 nan 8.280 nan 0.000 0.540 118 S N 0.860 116.644 115.700 0.140 0.000 2.447 118 S HA -0.060 4.407 4.470 -0.006 0.000 0.233 118 S C 2.283 176.880 174.600 -0.005 0.000 1.006 118 S CA 0.555 58.794 58.200 0.064 0.000 0.957 118 S CB -0.081 63.108 63.200 -0.019 0.000 0.773 118 S HN 0.389 nan 8.310 nan 0.000 0.507 119 A N 1.855 124.670 122.820 -0.007 0.000 1.908 119 A HA 0.114 4.430 4.320 -0.006 0.000 0.218 119 A C 2.240 179.801 177.584 -0.037 0.000 1.181 119 A CA 1.539 53.559 52.037 -0.029 0.000 0.627 119 A CB -0.629 18.359 19.000 -0.019 0.000 0.818 119 A HN 0.567 nan 8.150 nan 0.000 0.445 120 L N -1.761 119.434 121.223 -0.048 0.000 2.470 120 L HA 0.225 4.561 4.340 -0.006 0.000 0.219 120 L C 0.760 177.575 176.870 -0.092 0.000 1.071 120 L CA 0.074 54.870 54.840 -0.075 0.000 0.850 120 L CB 0.011 42.004 42.059 -0.110 0.000 1.040 120 L HN 0.279 nan 8.230 nan 0.000 0.475 121 M N 2.167 121.700 119.600 -0.111 0.000 2.754 121 M HA 0.266 4.742 4.480 -0.006 0.000 0.327 121 M C -0.690 175.681 176.300 0.118 0.000 1.288 121 M CA 0.096 55.289 55.300 -0.178 0.000 1.324 121 M CB 0.092 32.382 32.600 -0.516 0.000 1.169 121 M HN 0.069 nan 8.290 nan 0.000 0.494 122 K N 0.221 120.680 120.400 0.099 0.000 2.548 122 K HA 0.967 5.283 4.320 -0.006 0.000 0.282 122 K C -0.860 175.500 176.600 -0.399 0.000 1.006 122 K CA -1.099 55.138 56.287 -0.084 0.000 0.892 122 K CB 2.244 34.708 32.500 -0.059 0.000 1.499 122 K HN 0.394 nan 8.250 nan 0.000 0.433 123 G N 0.082 108.370 108.800 -0.853 0.000 2.506 123 G HA2 0.470 4.426 3.960 -0.006 0.000 0.292 123 G HA3 0.470 4.426 3.960 -0.006 0.000 0.292 123 G C -1.353 173.289 174.900 -0.429 0.000 1.425 123 G CA -0.565 44.075 45.100 -0.767 0.000 0.788 123 G HN 0.797 nan 8.290 nan 0.000 0.490 124 T N -1.735 112.855 114.554 0.059 0.000 2.943 124 T HA 0.757 5.104 4.350 -0.006 0.000 0.284 124 T C -0.396 174.546 174.700 0.403 0.000 1.015 124 T CA -0.672 61.542 62.100 0.191 0.000 1.042 124 T CB 2.002 70.949 68.868 0.131 0.000 1.055 124 T HN 0.913 nan 8.240 nan 0.000 0.500 125 L N 1.014 122.449 121.223 0.353 0.000 2.386 125 L HA 0.735 5.072 4.340 -0.006 0.000 0.271 125 L C -1.071 175.968 176.870 0.281 0.000 0.993 125 L CA -0.273 54.748 54.840 0.303 0.000 0.819 125 L CB 2.351 44.571 42.059 0.267 0.000 1.294 125 L HN 0.923 nan 8.230 nan 0.000 0.414 126 T N 5.079 119.740 114.554 0.177 0.000 2.928 126 T HA 0.400 4.747 4.350 -0.006 0.000 0.296 126 T C -1.139 173.616 174.700 0.091 0.000 1.000 126 T CA -0.307 61.888 62.100 0.158 0.000 0.989 126 T CB 1.582 70.512 68.868 0.103 0.000 1.005 126 T HN 0.478 nan 8.240 nan 0.000 0.442 127 L N 4.586 125.886 121.223 0.127 0.000 2.257 127 L HA 0.607 4.943 4.340 -0.006 0.000 0.290 127 L C -0.360 176.544 176.870 0.058 0.000 1.044 127 L CA 0.350 55.233 54.840 0.072 0.000 0.810 127 L CB -0.066 42.059 42.059 0.110 0.000 1.193 127 L HN 0.520 nan 8.230 nan 0.000 0.425 128 K N 0.000 120.419 120.400 0.032 0.000 2.780 128 K HA 0.000 4.316 4.320 -0.006 0.000 0.191 128 K CA 0.000 56.304 56.287 0.028 0.000 0.838 128 K CB 0.000 32.516 32.500 0.027 0.000 1.064 128 K HN 0.000 nan 8.250 nan 0.000 0.543