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 1f6b_1_A DATA FIRST_RESID 13 DATA SEQUENCE SSVLQFLGLY KKTGKLVFLG LDNAGKTTLL HMLKDDXXXX XXPTLHPTSE DATA SEQUENCE ELTIAGMTFT TFDLGGXXXX RRVWKNYLPA INGIVFLVDC ADHERLLESK DATA SEQUENCE EELDSLMTDE TIANVPILIL GNKIDRPEAI SEERLREMFG LYGQTTGKGS DATA SEQUENCE VSLKELNARP LEVFMCSVLK RQGYGEGFRW MAQYID 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 13 S HA 0.000 nan 4.470 nan 0.000 0.327 13 S C 0.000 174.566 174.600 -0.056 0.000 1.055 13 S CA 0.000 58.200 58.200 0.001 0.000 1.107 13 S CB 0.000 63.242 63.200 0.070 0.000 0.593 14 S N 0.248 115.900 115.700 -0.079 0.000 2.595 14 S HA -0.018 4.441 4.470 -0.017 0.000 0.235 14 S C 1.699 176.281 174.600 -0.030 0.000 0.974 14 S CA 0.947 59.086 58.200 -0.102 0.000 0.942 14 S CB -0.314 62.834 63.200 -0.087 0.000 0.766 14 S HN 0.510 nan 8.310 nan 0.000 0.536 15 V N 1.371 121.281 119.914 -0.006 0.000 2.295 15 V HA -0.128 3.981 4.120 -0.017 0.000 0.246 15 V C 2.452 178.613 176.094 0.113 0.000 1.049 15 V CA 1.467 63.791 62.300 0.039 0.000 1.024 15 V CB -0.808 31.015 31.823 -0.001 0.000 0.648 15 V HN 0.398 nan 8.190 nan 0.000 0.447 16 L N -0.281 121.015 121.223 0.122 0.000 2.083 16 L HA -0.189 4.141 4.340 -0.017 0.000 0.209 16 L C 2.550 179.522 176.870 0.171 0.000 1.083 16 L CA 1.775 56.737 54.840 0.204 0.000 0.752 16 L CB -1.026 41.221 42.059 0.313 0.000 0.899 16 L HN 0.401 nan 8.230 nan 0.000 0.433 17 Q N -2.040 117.795 119.800 0.059 0.000 2.084 17 Q HA -0.245 4.084 4.340 -0.017 0.000 0.202 17 Q C 2.207 178.264 176.000 0.095 0.000 0.978 17 Q CA 1.659 57.485 55.803 0.038 0.000 0.844 17 Q CB -0.325 28.342 28.738 -0.117 0.000 0.898 17 Q HN 0.437 nan 8.270 nan 0.000 0.426 18 F N 0.960 120.892 119.950 -0.031 0.000 2.216 18 F HA -0.126 4.392 4.527 -0.015 0.000 0.300 18 F C 1.485 177.283 175.800 -0.002 0.000 1.085 18 F CA 1.122 59.103 58.000 -0.032 0.000 1.326 18 F CB 0.110 39.074 39.000 -0.060 0.000 1.027 18 F HN -0.045 nan 8.300 nan 0.000 0.497 19 L N -0.488 120.730 121.223 -0.009 0.000 2.567 19 L HA 0.261 4.590 4.340 -0.017 0.000 0.225 19 L C 1.724 178.632 176.870 0.063 0.000 1.119 19 L CA 0.574 55.396 54.840 -0.030 0.000 0.871 19 L CB -0.840 41.245 42.059 0.044 0.000 1.036 19 L HN 0.345 nan 8.230 nan 0.000 0.459 20 G N 0.720 109.549 108.800 0.049 0.000 2.143 20 G HA2 -0.284 3.666 3.960 -0.017 0.000 0.248 20 G HA3 -0.284 3.666 3.960 -0.017 0.000 0.248 20 G C 0.523 175.488 174.900 0.110 0.000 0.991 20 G CA 0.252 45.389 45.100 0.062 0.000 0.689 20 G HN 0.358 nan 8.290 nan 0.000 0.522 21 L N -0.620 120.707 121.223 0.173 0.000 2.857 21 L HA 0.351 4.680 4.340 -0.017 0.000 0.249 21 L C 1.060 178.056 176.870 0.210 0.000 1.172 21 L CA -0.916 54.035 54.840 0.184 0.000 0.980 21 L CB 0.126 42.336 42.059 0.252 0.000 1.299 21 L HN 0.252 nan 8.230 nan 0.000 0.535 22 Y N 2.841 123.183 120.300 0.070 0.000 2.620 22 Y HA -0.041 4.498 4.550 -0.017 0.000 0.330 22 Y C 1.071 176.995 175.900 0.039 0.000 1.186 22 Y CA -0.086 58.049 58.100 0.059 0.000 1.467 22 Y CB 0.341 38.831 38.460 0.051 0.000 1.262 22 Y HN 0.071 nan 8.280 nan 0.000 0.550 23 K N 1.769 121.935 120.400 -0.389 0.000 3.407 23 K HA -0.249 4.061 4.320 -0.017 0.000 0.312 23 K C -0.482 176.037 176.600 -0.135 0.000 1.302 23 K CA 0.927 57.005 56.287 -0.349 0.000 0.931 23 K CB -1.404 30.853 32.500 -0.405 0.000 1.257 23 K HN 0.740 nan 8.250 nan 0.000 0.454 24 K N 0.834 121.202 120.400 -0.054 0.000 2.166 24 K HA 0.451 4.761 4.320 -0.017 0.000 0.245 24 K C 0.408 176.994 176.600 -0.024 0.000 0.967 24 K CA -0.311 55.960 56.287 -0.027 0.000 0.863 24 K CB 1.567 34.069 32.500 0.004 0.000 1.107 24 K HN 0.202 nan 8.250 nan 0.000 0.436 25 T N -1.710 112.825 114.554 -0.030 0.000 2.861 25 T HA 0.791 5.131 4.350 -0.017 0.000 0.287 25 T C -0.034 174.640 174.700 -0.043 0.000 1.003 25 T CA -0.828 61.251 62.100 -0.036 0.000 0.977 25 T CB 1.786 70.635 68.868 -0.032 0.000 0.996 25 T HN 0.784 nan 8.240 nan 0.000 0.448 26 G N 1.591 110.352 108.800 -0.065 0.000 2.316 26 G HA2 0.481 4.431 3.960 -0.017 0.000 0.296 26 G HA3 0.481 4.431 3.960 -0.017 0.000 0.296 26 G C -2.173 172.661 174.900 -0.110 0.000 1.399 26 G CA -1.161 43.896 45.100 -0.070 0.000 0.833 26 G HN 0.761 nan 8.290 nan 0.000 0.565 27 K N 0.517 120.864 120.400 -0.088 0.000 2.413 27 K HA 0.636 4.946 4.320 -0.017 0.000 0.257 27 K C -0.896 175.675 176.600 -0.050 0.000 0.946 27 K CA -0.807 55.432 56.287 -0.079 0.000 0.823 27 K CB 2.161 34.636 32.500 -0.042 0.000 1.109 27 K HN 0.182 nan 8.250 nan 0.000 0.427 28 L N 3.044 124.236 121.223 -0.052 0.000 2.342 28 L HA 0.552 4.881 4.340 -0.017 0.000 0.271 28 L C -0.101 176.863 176.870 0.158 0.000 1.008 28 L CA -1.093 53.803 54.840 0.093 0.000 0.818 28 L CB 1.597 43.782 42.059 0.211 0.000 1.296 28 L HN 0.445 nan 8.230 nan 0.000 0.427 29 V N -1.136 118.946 119.914 0.279 0.000 2.628 29 V HA 0.626 4.736 4.120 -0.017 0.000 0.306 29 V C -0.794 175.599 176.094 0.498 0.000 1.045 29 V CA -0.702 61.797 62.300 0.332 0.000 0.905 29 V CB 2.065 34.177 31.823 0.481 0.000 0.997 29 V HN 0.382 nan 8.190 nan 0.000 0.436 30 F N 4.522 124.579 119.950 0.177 0.000 2.385 30 F HA 0.784 5.299 4.527 -0.020 0.000 0.360 30 F C 0.024 175.851 175.800 0.045 0.000 1.122 30 F CA -1.554 56.504 58.000 0.097 0.000 1.090 30 F CB 1.045 40.073 39.000 0.047 0.000 1.150 30 F HN 0.403 nan 8.300 nan 0.000 0.472 31 L N 1.736 123.068 121.223 0.182 0.000 2.301 31 L HA 1.022 5.352 4.340 -0.017 0.000 0.264 31 L C 0.239 176.882 176.870 -0.378 0.000 1.016 31 L CA -0.953 53.882 54.840 -0.009 0.000 0.821 31 L CB 2.430 44.567 42.059 0.129 0.000 1.346 31 L HN 0.716 nan 8.230 nan 0.000 0.429 32 G N 0.233 108.752 108.800 -0.469 0.000 2.361 32 G HA2 0.167 4.116 3.960 -0.017 0.000 0.305 32 G HA3 0.167 4.116 3.960 -0.017 0.000 0.305 32 G C -1.459 173.253 174.900 -0.314 0.000 1.367 32 G CA -1.122 43.556 45.100 -0.703 0.000 0.951 32 G HN 0.423 nan 8.290 nan 0.000 0.615 33 L N 0.323 121.415 121.223 -0.217 0.000 2.476 33 L HA 0.283 4.612 4.340 -0.017 0.000 0.264 33 L C 0.952 177.764 176.870 -0.097 0.000 1.224 33 L CA -0.367 54.414 54.840 -0.099 0.000 0.821 33 L CB 0.339 42.379 42.059 -0.032 0.000 1.101 33 L HN 0.724 nan 8.230 nan 0.000 0.488 34 D N 0.943 121.307 120.400 -0.060 0.000 2.449 34 D HA -0.065 4.565 4.640 -0.017 0.000 0.236 34 D C 0.728 176.995 176.300 -0.056 0.000 1.149 34 D CA 0.553 54.522 54.000 -0.051 0.000 0.878 34 D CB 0.382 41.167 40.800 -0.025 0.000 1.198 34 D HN 0.623 nan 8.370 nan 0.000 0.446 35 N N 1.079 119.737 118.700 -0.070 0.000 2.965 35 N HA -0.250 4.479 4.740 -0.017 0.000 0.232 35 N C 0.736 176.193 175.510 -0.088 0.000 0.913 35 N CA 1.420 54.421 53.050 -0.081 0.000 0.981 35 N CB -1.288 37.166 38.487 -0.054 0.000 1.077 35 N HN 0.381 nan 8.380 nan 0.000 0.589 36 A N -0.157 122.604 122.820 -0.099 0.000 2.014 36 A HA 0.463 4.772 4.320 -0.017 0.000 0.218 36 A C 1.866 179.384 177.584 -0.111 0.000 1.163 36 A CA 1.893 53.866 52.037 -0.106 0.000 0.652 36 A CB -0.383 18.523 19.000 -0.157 0.000 0.808 36 A HN 1.506 nan 8.150 nan 0.000 0.449 37 G N -1.330 107.396 108.800 -0.124 0.000 2.164 37 G HA2 -0.164 3.786 3.960 -0.017 0.000 0.154 37 G HA3 -0.164 3.786 3.960 -0.017 0.000 0.154 37 G C 0.764 175.587 174.900 -0.128 0.000 1.014 37 G CA 0.443 45.465 45.100 -0.129 0.000 0.683 37 G HN 0.442 nan 8.290 nan 0.000 0.500 38 K N 0.330 120.667 120.400 -0.105 0.000 2.026 38 K HA -0.091 4.218 4.320 -0.017 0.000 0.208 38 K C 2.843 179.436 176.600 -0.011 0.000 1.048 38 K CA 2.096 58.362 56.287 -0.034 0.000 0.929 38 K CB -0.418 32.090 32.500 0.014 0.000 0.713 38 K HN 0.531 nan 8.250 nan 0.000 0.439 39 T N -0.898 113.612 114.554 -0.073 0.000 2.821 39 T HA -0.111 4.229 4.350 -0.017 0.000 0.267 39 T C 2.122 176.593 174.700 -0.383 0.000 1.046 39 T CA 1.712 63.688 62.100 -0.206 0.000 1.139 39 T CB -0.734 68.125 68.868 -0.015 0.000 0.871 39 T HN 0.047 nan 8.240 nan 0.000 0.454 40 T N 2.356 116.849 114.554 -0.102 0.000 2.746 40 T HA 0.002 4.341 4.350 -0.017 0.000 0.267 40 T C 1.785 176.431 174.700 -0.089 0.000 1.039 40 T CA 1.323 63.419 62.100 -0.007 0.000 1.142 40 T CB -0.552 68.311 68.868 -0.009 0.000 0.866 40 T HN 0.256 nan 8.240 nan 0.000 0.444 41 L N 0.938 122.068 121.223 -0.155 0.000 2.046 41 L HA 0.067 4.397 4.340 -0.017 0.000 0.208 41 L C 2.163 178.950 176.870 -0.139 0.000 1.077 41 L CA 1.469 56.157 54.840 -0.253 0.000 0.747 41 L CB -0.897 40.939 42.059 -0.371 0.000 0.896 41 L HN 0.152 nan 8.230 nan 0.000 0.432 42 L N -0.733 120.476 121.223 -0.024 0.000 2.042 42 L HA -0.233 4.096 4.340 -0.017 0.000 0.210 42 L C 2.569 179.419 176.870 -0.032 0.000 1.076 42 L CA 1.774 56.609 54.840 -0.008 0.000 0.749 42 L CB -0.901 41.113 42.059 -0.075 0.000 0.893 42 L HN 0.414 nan 8.230 nan 0.000 0.432 43 H N -1.360 117.697 119.070 -0.021 0.000 2.421 43 H HA -0.069 4.482 4.556 -0.009 0.000 0.298 43 H C 2.152 177.447 175.328 -0.054 0.000 1.087 43 H CA 1.458 57.483 56.048 -0.039 0.000 1.330 43 H CB -0.300 29.450 29.762 -0.020 0.000 1.388 43 H HN 0.302 nan 8.280 nan 0.000 0.526 44 M N 0.075 119.704 119.600 0.049 0.000 2.374 44 M HA -0.052 4.418 4.480 -0.017 0.000 0.264 44 M C 2.224 178.500 176.300 -0.041 0.000 1.067 44 M CA 0.814 56.117 55.300 0.006 0.000 1.103 44 M CB -0.615 31.986 32.600 0.002 0.000 1.402 44 M HN 0.231 nan 8.290 nan 0.000 0.444 45 L N -0.727 120.440 121.223 -0.094 0.000 2.162 45 L HA -0.106 4.224 4.340 -0.017 0.000 0.205 45 L C 2.133 178.943 176.870 -0.100 0.000 1.086 45 L CA 0.656 55.400 54.840 -0.160 0.000 0.778 45 L CB -0.568 41.281 42.059 -0.350 0.000 0.928 45 L HN 0.242 nan 8.230 nan 0.000 0.446 46 K N -0.201 120.170 120.400 -0.048 0.000 2.442 46 K HA -0.087 4.223 4.320 -0.017 0.000 0.198 46 K C -0.436 176.147 176.600 -0.029 0.000 1.044 46 K CA 0.530 56.804 56.287 -0.022 0.000 0.948 46 K CB -0.001 32.505 32.500 0.011 0.000 0.762 46 K HN 0.212 nan 8.250 nan 0.000 0.472 47 D N -0.519 119.860 120.400 -0.036 0.000 10.755 47 D HA -0.076 4.554 4.640 -0.017 0.000 0.295 47 D C -1.371 174.905 176.300 -0.039 0.000 3.126 47 D CA 0.224 54.197 54.000 -0.045 0.000 2.906 47 D CB 0.110 40.883 40.800 -0.045 0.000 1.223 47 D HN 0.129 nan 8.370 nan 0.000 0.938 56 T N -1.150 113.356 114.554 -0.079 0.000 3.121 56 T HA 0.425 4.765 4.350 -0.017 0.000 0.377 56 T C -1.116 173.388 174.700 -0.326 0.000 1.820 56 T CA -0.986 60.962 62.100 -0.252 0.000 1.098 56 T CB 0.591 69.252 68.868 -0.345 0.000 1.681 56 T HN 0.155 nan 8.240 nan 0.000 0.492 57 L N 1.401 122.410 121.223 -0.356 0.000 2.344 57 L HA 0.645 4.975 4.340 -0.017 0.000 0.272 57 L C -0.471 176.177 176.870 -0.370 0.000 1.035 57 L CA -0.975 53.728 54.840 -0.228 0.000 0.807 57 L CB 1.191 43.192 42.059 -0.096 0.000 1.237 57 L HN 0.846 nan 8.230 nan 0.000 0.442 58 H N 1.090 120.209 119.070 0.082 0.000 2.675 58 H HA 0.322 4.868 4.556 -0.017 0.000 0.258 58 H C -2.237 173.110 175.328 0.031 0.000 1.271 58 H CA -1.466 54.629 56.048 0.078 0.000 1.462 58 H CB 0.329 30.117 29.762 0.043 0.000 1.467 58 H HN 0.352 nan 8.280 nan 0.000 0.501 59 P HA -0.002 nan 4.420 nan 0.000 0.273 59 P C 1.241 178.564 177.300 0.039 0.000 1.250 59 P CA -0.361 62.771 63.100 0.052 0.000 0.793 59 P CB 0.881 32.597 31.700 0.026 0.000 1.011 60 T N -3.660 110.913 114.554 0.032 0.000 3.007 60 T HA 0.027 4.367 4.350 -0.017 0.000 0.270 60 T C 0.680 175.384 174.700 0.006 0.000 1.107 60 T CA 0.710 62.828 62.100 0.031 0.000 1.118 60 T CB -0.210 68.692 68.868 0.056 0.000 0.889 60 T HN 0.399 nan 8.240 nan 0.000 0.506 61 S N -0.161 115.521 115.700 -0.031 0.000 2.562 61 S HA 0.474 4.933 4.470 -0.017 0.000 0.274 61 S C -2.088 172.420 174.600 -0.153 0.000 1.160 61 S CA -0.834 57.278 58.200 -0.146 0.000 0.933 61 S CB 1.586 64.717 63.200 -0.114 0.000 1.100 61 S HN 0.446 nan 8.310 nan 0.000 0.468 62 E N 1.858 121.923 120.200 -0.224 0.000 2.340 62 E HA 0.421 4.761 4.350 -0.017 0.000 0.273 62 E C -1.461 175.010 176.600 -0.215 0.000 0.891 62 E CA -0.826 55.479 56.400 -0.158 0.000 0.757 62 E CB 2.494 32.144 29.700 -0.083 0.000 1.231 62 E HN 0.624 nan 8.360 nan 0.000 0.439 63 E N 2.748 122.862 120.200 -0.143 0.000 2.248 63 E HA 0.434 4.774 4.350 -0.017 0.000 0.267 63 E C -1.699 174.877 176.600 -0.040 0.000 0.877 63 E CA -0.767 55.558 56.400 -0.125 0.000 0.759 63 E CB 1.621 31.244 29.700 -0.127 0.000 1.182 63 E HN 0.251 nan 8.360 nan 0.000 0.418 64 L N 3.345 124.579 121.223 0.019 0.000 2.436 64 L HA 0.556 4.886 4.340 -0.017 0.000 0.268 64 L C -1.568 175.418 176.870 0.194 0.000 0.974 64 L CA -0.219 54.677 54.840 0.093 0.000 0.826 64 L CB 2.000 44.107 42.059 0.080 0.000 1.291 64 L HN 0.611 nan 8.230 nan 0.000 0.406 65 T N 6.387 121.026 114.554 0.142 0.000 2.812 65 T HA 0.650 4.990 4.350 -0.017 0.000 0.282 65 T C -0.258 174.534 174.700 0.153 0.000 0.990 65 T CA -0.209 61.973 62.100 0.136 0.000 0.960 65 T CB 1.437 70.343 68.868 0.063 0.000 0.948 65 T HN 0.451 nan 8.240 nan 0.000 0.438 66 I N 2.929 123.622 120.570 0.204 0.000 2.439 66 I HA 0.546 4.706 4.170 -0.017 0.000 0.285 66 I C 0.816 177.021 176.117 0.147 0.000 1.021 66 I CA -0.644 60.767 61.300 0.184 0.000 1.091 66 I CB 1.242 39.391 38.000 0.248 0.000 1.242 66 I HN 0.931 nan 8.210 nan 0.000 0.439 67 A N 5.268 128.151 122.820 0.104 0.000 5.391 67 A HA -0.265 4.044 4.320 -0.017 0.000 0.315 67 A C 1.555 179.165 177.584 0.044 0.000 1.874 67 A CA 1.291 53.373 52.037 0.075 0.000 0.714 67 A CB -1.873 17.184 19.000 0.095 0.000 1.335 67 A HN 1.051 nan 8.150 nan 0.000 0.382 68 G N -1.900 106.914 108.800 0.025 0.000 2.985 68 G HA2 0.415 4.364 3.960 -0.017 0.000 0.209 68 G HA3 0.415 4.364 3.960 -0.017 0.000 0.209 68 G C 0.423 175.304 174.900 -0.033 0.000 1.165 68 G CA 0.909 46.006 45.100 -0.005 0.000 0.776 68 G HN 0.483 nan 8.290 nan 0.000 0.541 69 M N 0.856 120.435 119.600 -0.036 0.000 2.268 69 M HA 0.402 4.872 4.480 -0.017 0.000 0.344 69 M C -0.498 175.627 176.300 -0.291 0.000 1.106 69 M CA -0.424 54.758 55.300 -0.198 0.000 1.010 69 M CB 1.227 33.707 32.600 -0.201 0.000 1.649 69 M HN -0.071 nan 8.290 nan 0.000 0.443 70 T N 3.607 117.904 114.554 -0.428 0.000 2.841 70 T HA 0.797 5.136 4.350 -0.017 0.000 0.283 70 T C -1.575 172.818 174.700 -0.511 0.000 1.000 70 T CA -0.311 61.620 62.100 -0.281 0.000 0.977 70 T CB 0.574 69.404 68.868 -0.063 0.000 0.979 70 T HN 0.350 nan 8.240 nan 0.000 0.446 71 F N 2.337 122.234 119.950 -0.090 0.000 2.518 71 F HA 0.592 5.110 4.527 -0.015 0.000 0.323 71 F C 0.484 176.056 175.800 -0.381 0.000 1.129 71 F CA -0.750 57.071 58.000 -0.300 0.000 0.920 71 F CB 2.556 41.304 39.000 -0.421 0.000 1.160 71 F HN 0.384 nan 8.300 nan 0.000 0.440 72 T N 0.685 115.076 114.554 -0.272 0.000 2.886 72 T HA 0.547 4.886 4.350 -0.017 0.000 0.292 72 T C -0.368 174.044 174.700 -0.479 0.000 1.012 72 T CA -0.919 60.965 62.100 -0.361 0.000 0.982 72 T CB 1.742 70.427 68.868 -0.305 0.000 1.018 72 T HN 0.669 nan 8.240 nan 0.000 0.451 73 T N 0.322 114.538 114.554 -0.563 0.000 2.895 73 T HA 0.837 5.176 4.350 -0.017 0.000 0.283 73 T C -0.910 173.380 174.700 -0.684 0.000 1.014 73 T CA -0.703 61.162 62.100 -0.391 0.000 1.037 73 T CB 0.569 69.336 68.868 -0.168 0.000 1.006 73 T HN 0.434 nan 8.240 nan 0.000 0.468 74 F N 0.428 120.356 119.950 -0.037 0.000 2.588 74 F HA 0.338 4.856 4.527 -0.015 0.000 0.314 74 F C -0.331 175.332 175.800 -0.228 0.000 1.134 74 F CA -1.213 56.715 58.000 -0.121 0.000 0.961 74 F CB 2.049 40.955 39.000 -0.155 0.000 1.239 74 F HN 0.502 nan 8.300 nan 0.000 0.448 75 D N 3.793 124.185 120.400 -0.013 0.000 2.351 75 D HA 0.387 5.017 4.640 -0.017 0.000 0.251 75 D C -0.309 175.860 176.300 -0.218 0.000 1.137 75 D CA 0.199 54.141 54.000 -0.096 0.000 0.879 75 D CB 1.430 42.208 40.800 -0.037 0.000 1.181 75 D HN 0.333 nan 8.370 nan 0.000 0.448 76 L N 1.643 122.726 121.223 -0.233 0.000 2.325 76 L HA 0.430 4.760 4.340 -0.017 0.000 0.278 76 L C 1.624 178.457 176.870 -0.061 0.000 1.023 76 L CA -0.759 53.933 54.840 -0.248 0.000 0.811 76 L CB 1.397 43.312 42.059 -0.240 0.000 1.249 76 L HN 0.553 nan 8.230 nan 0.000 0.431 77 G N 2.363 111.177 108.800 0.024 0.000 2.596 77 G HA2 -0.036 3.914 3.960 -0.017 0.000 0.334 77 G HA3 -0.036 3.914 3.960 -0.017 0.000 0.334 77 G C 0.498 175.422 174.900 0.041 0.000 1.351 77 G CA 0.229 45.368 45.100 0.066 0.000 0.965 77 G HN 1.515 nan 8.290 nan 0.000 0.533 84 R N 0.594 121.130 120.500 0.059 0.000 2.476 84 R HA -0.086 4.244 4.340 -0.017 0.000 0.214 84 R C 1.479 177.606 176.300 -0.288 0.000 1.196 84 R CA 0.501 56.549 56.100 -0.088 0.000 1.172 84 R CB -0.566 29.605 30.300 -0.214 0.000 0.796 84 R HN 0.042 nan 8.270 nan 0.000 0.491 85 V N 1.529 121.398 119.914 -0.075 0.000 2.313 85 V HA -0.322 3.787 4.120 -0.017 0.000 0.253 85 V C 2.471 178.437 176.094 -0.212 0.000 1.070 85 V CA 2.186 64.428 62.300 -0.097 0.000 1.057 85 V CB -0.824 31.011 31.823 0.020 0.000 0.653 85 V HN 0.707 nan 8.190 nan 0.000 0.450 86 W N 1.238 122.357 121.300 -0.301 0.000 2.321 86 W HA -0.233 4.418 4.660 -0.015 0.000 0.285 86 W C 1.821 178.088 176.519 -0.419 0.000 1.213 86 W CA 1.541 58.454 57.345 -0.720 0.000 1.205 86 W CB -1.152 27.677 29.460 -1.052 0.000 1.134 86 W HN 0.268 nan 8.180 nan 0.000 0.549 87 K N 0.672 120.423 120.400 -1.082 0.000 2.283 87 K HA -0.126 4.183 4.320 -0.017 0.000 0.202 87 K C 1.521 177.907 176.600 -0.357 0.000 1.048 87 K CA 1.268 57.024 56.287 -0.885 0.000 0.948 87 K CB -0.308 31.596 32.500 -0.993 0.000 0.742 87 K HN 0.073 nan 8.250 nan 0.000 0.458 88 N N 0.155 118.713 118.700 -0.237 0.000 2.512 88 N HA -0.149 4.580 4.740 -0.017 0.000 0.183 88 N C 1.183 176.716 175.510 0.038 0.000 1.073 88 N CA 0.840 53.836 53.050 -0.089 0.000 0.911 88 N CB -0.036 38.418 38.487 -0.054 0.000 0.964 88 N HN 0.261 nan 8.380 nan 0.000 0.447 89 Y N 0.845 121.088 120.300 -0.095 0.000 2.517 89 Y HA 0.132 4.672 4.550 -0.016 0.000 0.281 89 Y C 1.596 177.514 175.900 0.030 0.000 1.125 89 Y CA 0.052 58.157 58.100 0.008 0.000 1.283 89 Y CB -0.022 38.493 38.460 0.092 0.000 1.042 89 Y HN -0.171 nan 8.280 nan 0.000 0.547 90 L N 0.862 122.076 121.223 -0.014 0.000 2.081 90 L HA -0.156 4.173 4.340 -0.017 0.000 0.212 90 L C -0.639 176.166 176.870 -0.109 0.000 1.080 90 L CA 1.820 56.627 54.840 -0.056 0.000 0.754 90 L CB -2.049 39.994 42.059 -0.026 0.000 0.893 90 L HN 0.116 nan 8.230 nan 0.000 0.433 91 P HA -0.088 nan 4.420 nan 0.000 0.225 91 P C 1.051 178.281 177.300 -0.116 0.000 1.148 91 P CA 1.418 64.466 63.100 -0.086 0.000 0.779 91 P CB 0.055 31.719 31.700 -0.060 0.000 0.780 92 A N -0.794 121.903 122.820 -0.206 0.000 2.267 92 A HA 0.174 4.483 4.320 -0.017 0.000 0.213 92 A C 1.075 178.479 177.584 -0.299 0.000 1.192 92 A CA -0.267 51.625 52.037 -0.242 0.000 0.851 92 A CB -0.882 17.964 19.000 -0.258 0.000 0.881 92 A HN 0.249 nan 8.150 nan 0.000 0.494 93 I N -3.576 116.802 120.570 -0.319 0.000 2.764 93 I HA 0.309 4.469 4.170 -0.017 0.000 0.294 93 I C 0.248 176.309 176.117 -0.094 0.000 1.045 93 I CA -0.465 60.704 61.300 -0.218 0.000 1.340 93 I CB 0.683 38.595 38.000 -0.147 0.000 1.436 93 I HN -0.026 nan 8.210 nan 0.000 0.567 94 N N 2.778 121.447 118.700 -0.051 0.000 2.181 94 N HA 0.281 5.011 4.740 -0.017 0.000 0.207 94 N C 0.175 175.694 175.510 0.014 0.000 1.182 94 N CA 0.115 53.152 53.050 -0.021 0.000 0.893 94 N CB 1.597 40.068 38.487 -0.026 0.000 1.032 94 N HN 0.898 nan 8.380 nan 0.000 0.513 95 G N 0.491 109.317 108.800 0.044 0.000 2.667 95 G HA2 0.610 4.559 3.960 -0.017 0.000 0.294 95 G HA3 0.610 4.559 3.960 -0.017 0.000 0.294 95 G C -1.703 173.283 174.900 0.143 0.000 1.467 95 G CA -0.509 44.642 45.100 0.084 0.000 0.852 95 G HN -0.032 nan 8.290 nan 0.000 0.521 96 I N 0.647 121.317 120.570 0.165 0.000 2.465 96 I HA 0.464 4.624 4.170 -0.017 0.000 0.291 96 I C -0.564 175.685 176.117 0.219 0.000 1.014 96 I CA -1.173 60.263 61.300 0.227 0.000 1.093 96 I CB 2.495 40.629 38.000 0.223 0.000 1.267 96 I HN 0.170 nan 8.210 nan 0.000 0.431 97 V N 6.447 126.513 119.914 0.254 0.000 2.350 97 V HA 0.306 4.416 4.120 -0.017 0.000 0.285 97 V C -0.767 175.428 176.094 0.168 0.000 1.014 97 V CA -0.550 61.813 62.300 0.105 0.000 0.831 97 V CB 1.341 33.092 31.823 -0.121 0.000 1.000 97 V HN 0.444 nan 8.190 nan 0.000 0.433 98 F N 6.338 126.310 119.950 0.036 0.000 2.361 98 F HA 0.686 5.204 4.527 -0.015 0.000 0.364 98 F C -0.512 175.298 175.800 0.016 0.000 1.120 98 F CA -0.601 57.431 58.000 0.052 0.000 1.102 98 F CB 1.032 40.084 39.000 0.086 0.000 1.183 98 F HN 0.287 nan 8.300 nan 0.000 0.476 99 L N 6.421 127.426 121.223 -0.364 0.000 2.307 99 L HA 0.560 4.889 4.340 -0.017 0.000 0.282 99 L C -0.681 176.029 176.870 -0.267 0.000 1.051 99 L CA -0.539 54.158 54.840 -0.238 0.000 0.804 99 L CB 1.570 43.499 42.059 -0.217 0.000 1.197 99 L HN 0.326 nan 8.230 nan 0.000 0.431 100 V N 1.577 121.450 119.914 -0.068 0.000 2.487 100 V HA 0.279 4.389 4.120 -0.017 0.000 0.298 100 V C -0.542 175.541 176.094 -0.017 0.000 1.028 100 V CA -0.811 61.493 62.300 0.007 0.000 0.860 100 V CB 1.830 33.682 31.823 0.048 0.000 0.991 100 V HN 0.644 nan 8.190 nan 0.000 0.427 101 D N 3.111 123.511 120.400 0.000 0.000 2.402 101 D HA 0.109 4.739 4.640 -0.017 0.000 0.235 101 D C 0.958 177.280 176.300 0.035 0.000 1.226 101 D CA -0.099 53.904 54.000 0.005 0.000 0.918 101 D CB 0.974 41.777 40.800 0.006 0.000 1.043 101 D HN 0.601 nan 8.370 nan 0.000 0.506 102 C N 3.192 122.502 119.300 0.017 0.000 2.449 102 C HA 0.062 4.512 4.460 -0.017 0.000 0.283 102 C C 2.202 177.255 174.990 0.104 0.000 1.453 102 C CA 0.735 59.765 59.018 0.020 0.000 1.779 102 C CB -1.279 26.450 27.740 -0.020 0.000 1.779 102 C HN 0.744 nan 8.230 nan 0.000 0.546 103 A N -0.668 122.217 122.820 0.109 0.000 2.238 103 A HA 0.061 4.370 4.320 -0.017 0.000 0.210 103 A C 0.785 178.452 177.584 0.138 0.000 1.179 103 A CA 0.606 52.723 52.037 0.134 0.000 0.827 103 A CB -0.125 18.904 19.000 0.049 0.000 0.856 103 A HN 0.469 nan 8.150 nan 0.000 0.488 104 D N -0.453 120.044 120.400 0.162 0.000 2.505 104 D HA 0.227 4.856 4.640 -0.017 0.000 0.242 104 D C 0.541 176.985 176.300 0.240 0.000 1.136 104 D CA -0.433 53.646 54.000 0.132 0.000 0.954 104 D CB -0.048 40.795 40.800 0.072 0.000 1.002 104 D HN 0.292 nan 8.370 nan 0.000 0.512 105 H N 1.543 120.631 119.070 0.031 0.000 2.352 105 H HA -0.098 4.448 4.556 -0.017 0.000 0.299 105 H C 1.374 176.730 175.328 0.047 0.000 1.097 105 H CA 1.144 57.217 56.048 0.042 0.000 1.311 105 H CB 0.135 29.916 29.762 0.032 0.000 1.377 105 H HN 0.533 nan 8.280 nan 0.000 0.504 106 E N 0.386 120.685 120.200 0.165 0.000 2.267 106 E HA -0.137 4.202 4.350 -0.017 0.000 0.197 106 E C 1.414 178.067 176.600 0.088 0.000 0.998 106 E CA 0.699 57.159 56.400 0.101 0.000 0.830 106 E CB 0.047 29.783 29.700 0.061 0.000 0.751 106 E HN 0.475 nan 8.360 nan 0.000 0.491 107 R N -0.054 120.505 120.500 0.099 0.000 2.432 107 R HA 0.193 4.523 4.340 -0.017 0.000 0.260 107 R C 1.920 178.294 176.300 0.122 0.000 0.935 107 R CA -0.170 55.984 56.100 0.090 0.000 1.080 107 R CB 0.294 30.638 30.300 0.072 0.000 1.155 107 R HN 0.116 nan 8.270 nan 0.000 0.531 108 L N 0.584 121.896 121.223 0.149 0.000 2.042 108 L HA -0.219 4.111 4.340 -0.017 0.000 0.210 108 L C 2.250 179.223 176.870 0.171 0.000 1.076 108 L CA 1.165 56.140 54.840 0.224 0.000 0.749 108 L CB -0.358 41.828 42.059 0.210 0.000 0.893 108 L HN 0.212 nan 8.230 nan 0.000 0.432 109 L N -0.043 121.230 121.223 0.083 0.000 2.046 109 L HA -0.220 4.109 4.340 -0.017 0.000 0.208 109 L C 2.435 179.292 176.870 -0.023 0.000 1.077 109 L CA 1.797 56.639 54.840 0.002 0.000 0.747 109 L CB -0.572 41.494 42.059 0.012 0.000 0.896 109 L HN 0.245 nan 8.230 nan 0.000 0.432 110 E N -1.263 118.954 120.200 0.027 0.000 2.110 110 E HA -0.233 4.107 4.350 -0.017 0.000 0.193 110 E C 2.227 178.860 176.600 0.055 0.000 0.988 110 E CA 1.184 57.604 56.400 0.034 0.000 0.804 110 E CB -0.094 29.635 29.700 0.049 0.000 0.745 110 E HN 0.595 nan 8.360 nan 0.000 0.458 111 S N 0.390 116.154 115.700 0.107 0.000 2.356 111 S HA -0.198 4.262 4.470 -0.017 0.000 0.223 111 S C 1.970 176.620 174.600 0.083 0.000 1.032 111 S CA 1.662 60.005 58.200 0.239 0.000 1.005 111 S CB -0.196 63.246 63.200 0.404 0.000 0.867 111 S HN 0.239 nan 8.310 nan 0.000 0.449 112 K N 0.614 120.806 120.400 -0.346 0.000 2.063 112 K HA -0.149 4.161 4.320 -0.017 0.000 0.208 112 K C 1.976 178.335 176.600 -0.403 0.000 1.048 112 K CA 1.772 57.526 56.287 -0.888 0.000 0.928 112 K CB -0.255 31.613 32.500 -1.053 0.000 0.713 112 K HN 0.507 nan 8.250 nan 0.000 0.442 113 E N 0.239 120.317 120.200 -0.202 0.000 2.085 113 E HA -0.187 4.153 4.350 -0.017 0.000 0.194 113 E C 2.028 178.597 176.600 -0.051 0.000 0.994 113 E CA 1.027 57.364 56.400 -0.105 0.000 0.801 113 E CB 0.034 29.707 29.700 -0.045 0.000 0.743 113 E HN 0.337 nan 8.360 nan 0.000 0.453 114 E N 0.775 120.987 120.200 0.021 0.000 2.077 114 E HA -0.172 4.167 4.350 -0.017 0.000 0.193 114 E C 2.223 178.831 176.600 0.013 0.000 0.989 114 E CA 0.562 57.029 56.400 0.112 0.000 0.800 114 E CB -0.279 29.574 29.700 0.256 0.000 0.746 114 E HN 0.162 nan 8.360 nan 0.000 0.452 115 L N 1.968 123.048 121.223 -0.238 0.000 2.046 115 L HA -0.167 4.162 4.340 -0.017 0.000 0.208 115 L C 1.553 178.256 176.870 -0.279 0.000 1.077 115 L CA 1.903 56.388 54.840 -0.592 0.000 0.747 115 L CB -0.496 41.024 42.059 -0.899 0.000 0.896 115 L HN -0.094 nan 8.230 nan 0.000 0.432 116 D N -1.054 119.216 120.400 -0.216 0.000 2.149 116 D HA -0.194 4.436 4.640 -0.017 0.000 0.198 116 D C 2.351 178.610 176.300 -0.069 0.000 0.990 116 D CA 1.448 55.367 54.000 -0.135 0.000 0.839 116 D CB -0.144 40.579 40.800 -0.128 0.000 0.948 116 D HN 0.426 nan 8.370 nan 0.000 0.460 117 S N -0.298 115.381 115.700 -0.033 0.000 2.368 117 S HA -0.080 4.380 4.470 -0.017 0.000 0.224 117 S C 1.898 176.521 174.600 0.038 0.000 1.029 117 S CA 0.423 58.634 58.200 0.019 0.000 0.988 117 S CB -0.069 63.173 63.200 0.070 0.000 0.838 117 S HN 0.086 nan 8.310 nan 0.000 0.462 118 L N 1.182 122.433 121.223 0.047 0.000 2.046 118 L HA 0.035 4.364 4.340 -0.017 0.000 0.208 118 L C 2.339 179.222 176.870 0.022 0.000 1.077 118 L CA 1.646 56.530 54.840 0.074 0.000 0.747 118 L CB -1.291 40.821 42.059 0.088 0.000 0.896 118 L HN 0.473 nan 8.230 nan 0.000 0.432 119 M N -0.736 118.849 119.600 -0.025 0.000 2.630 119 M HA -0.084 4.385 4.480 -0.017 0.000 0.254 119 M C 1.424 177.713 176.300 -0.019 0.000 1.092 119 M CA 1.302 56.585 55.300 -0.028 0.000 1.087 119 M CB -0.433 32.135 32.600 -0.054 0.000 1.453 119 M HN 0.362 nan 8.290 nan 0.000 0.509 120 T N -4.430 110.116 114.554 -0.013 0.000 3.085 120 T HA 0.101 4.441 4.350 -0.017 0.000 0.264 120 T C 0.151 174.846 174.700 -0.008 0.000 1.019 120 T CA -0.493 61.599 62.100 -0.013 0.000 0.910 120 T CB -0.031 68.828 68.868 -0.016 0.000 1.059 120 T HN 0.035 nan 8.240 nan 0.000 0.542 121 D N 2.024 122.424 120.400 -0.001 0.000 2.336 121 D HA 0.168 4.797 4.640 -0.017 0.000 0.249 121 D C 0.970 177.264 176.300 -0.010 0.000 1.213 121 D CA -0.135 53.863 54.000 -0.005 0.000 0.870 121 D CB 1.161 41.966 40.800 0.009 0.000 1.076 121 D HN 0.337 nan 8.370 nan 0.000 0.483 122 E N 1.360 121.550 120.200 -0.018 0.000 2.160 122 E HA -0.159 4.181 4.350 -0.017 0.000 0.195 122 E C 1.455 178.043 176.600 -0.021 0.000 0.991 122 E CA 1.295 57.683 56.400 -0.019 0.000 0.810 122 E CB 0.233 29.920 29.700 -0.021 0.000 0.742 122 E HN 0.543 nan 8.360 nan 0.000 0.466 123 T N 1.267 115.806 114.554 -0.026 0.000 2.849 123 T HA -0.133 4.207 4.350 -0.017 0.000 0.270 123 T C 1.691 176.377 174.700 -0.023 0.000 1.066 123 T CA 1.273 63.355 62.100 -0.030 0.000 1.130 123 T CB -0.208 68.633 68.868 -0.044 0.000 0.864 123 T HN 0.348 nan 8.240 nan 0.000 0.481 124 I N -2.075 118.489 120.570 -0.011 0.000 3.658 124 I HA 0.673 4.832 4.170 -0.017 0.000 0.328 124 I C 1.753 177.869 176.117 -0.000 0.000 1.567 124 I CA -0.608 60.691 61.300 -0.001 0.000 1.078 124 I CB -0.111 37.903 38.000 0.023 0.000 1.267 124 I HN -0.045 nan 8.210 nan 0.000 0.495 125 A N 2.078 124.892 122.820 -0.009 0.000 1.986 125 A HA -0.162 4.148 4.320 -0.017 0.000 0.220 125 A C 1.725 179.299 177.584 -0.016 0.000 1.171 125 A CA 1.874 53.904 52.037 -0.011 0.000 0.640 125 A CB -0.517 18.474 19.000 -0.015 0.000 0.811 125 A HN 0.649 nan 8.150 nan 0.000 0.451 126 N N -0.619 118.069 118.700 -0.020 0.000 2.205 126 N HA 0.139 4.869 4.740 -0.017 0.000 0.201 126 N C -0.381 175.109 175.510 -0.034 0.000 1.128 126 N CA 0.082 53.113 53.050 -0.031 0.000 0.867 126 N CB 0.747 39.215 38.487 -0.031 0.000 0.996 126 N HN 0.205 nan 8.380 nan 0.000 0.503 127 V N 4.683 124.588 119.914 -0.016 0.000 2.470 127 V HA 0.144 4.254 4.120 -0.017 0.000 0.276 127 V C -1.843 174.252 176.094 0.002 0.000 1.040 127 V CA -1.277 61.020 62.300 -0.004 0.000 1.008 127 V CB 0.962 32.796 31.823 0.018 0.000 0.990 127 V HN 0.041 nan 8.190 nan 0.000 0.477 128 P HA 0.183 nan 4.420 nan 0.000 0.266 128 P C -0.684 176.678 177.300 0.103 0.000 1.195 128 P CA 0.221 63.317 63.100 -0.007 0.000 0.768 128 P CB 0.900 32.550 31.700 -0.083 0.000 0.838 129 I N 3.022 123.705 120.570 0.190 0.000 2.418 129 I HA 0.246 4.406 4.170 -0.017 0.000 0.287 129 I C -0.104 176.213 176.117 0.334 0.000 1.008 129 I CA -1.065 60.365 61.300 0.216 0.000 1.104 129 I CB 1.894 39.974 38.000 0.133 0.000 1.264 129 I HN 0.170 nan 8.210 nan 0.000 0.438 130 L N 8.651 130.053 121.223 0.298 0.000 2.280 130 L HA 0.584 4.914 4.340 -0.017 0.000 0.287 130 L C -0.809 176.154 176.870 0.155 0.000 1.023 130 L CA 0.033 55.034 54.840 0.269 0.000 0.819 130 L CB 0.848 43.014 42.059 0.178 0.000 1.212 130 L HN 0.393 nan 8.230 nan 0.000 0.420 131 I N 6.333 126.973 120.570 0.118 0.000 2.315 131 I HA 0.287 4.447 4.170 -0.017 0.000 0.291 131 I C -0.558 175.611 176.117 0.088 0.000 1.006 131 I CA -0.391 60.988 61.300 0.132 0.000 1.265 131 I CB 1.125 39.166 38.000 0.069 0.000 1.387 131 I HN 0.481 nan 8.210 nan 0.000 0.475 132 L N 6.129 127.399 121.223 0.077 0.000 2.280 132 L HA 0.449 4.778 4.340 -0.017 0.000 0.287 132 L C 0.683 177.560 176.870 0.012 0.000 1.023 132 L CA -0.523 54.346 54.840 0.049 0.000 0.819 132 L CB 1.436 43.503 42.059 0.014 0.000 1.212 132 L HN 0.690 nan 8.230 nan 0.000 0.420 133 G N 2.173 110.969 108.800 -0.008 0.000 2.530 133 G HA2 0.115 4.065 3.960 -0.017 0.000 0.313 133 G HA3 0.115 4.065 3.960 -0.017 0.000 0.313 133 G C -0.211 174.682 174.900 -0.012 0.000 0.971 133 G CA -0.281 44.789 45.100 -0.050 0.000 1.237 133 G HN 0.552 nan 8.290 nan 0.000 0.446 134 N N 1.272 119.964 118.700 -0.013 0.000 2.463 134 N HA 0.267 4.996 4.740 -0.017 0.000 0.270 134 N C 0.656 176.169 175.510 0.005 0.000 1.205 134 N CA -0.436 52.615 53.050 0.002 0.000 0.974 134 N CB 0.474 38.948 38.487 -0.021 0.000 1.197 134 N HN 0.499 nan 8.380 nan 0.000 0.504 135 K N 0.515 120.924 120.400 0.016 0.000 3.218 135 K HA -0.136 4.174 4.320 -0.017 0.000 0.276 135 K C 0.791 177.404 176.600 0.022 0.000 1.173 135 K CA 0.779 57.075 56.287 0.016 0.000 0.812 135 K CB -2.126 30.379 32.500 0.007 0.000 1.275 135 K HN 0.656 nan 8.250 nan 0.000 0.504 136 I N -1.583 119.002 120.570 0.025 0.000 3.176 136 I HA -0.148 4.012 4.170 -0.017 0.000 0.275 136 I C 1.756 177.887 176.117 0.023 0.000 1.298 136 I CA 1.333 62.647 61.300 0.022 0.000 1.445 136 I CB -0.306 37.706 38.000 0.021 0.000 1.075 136 I HN 0.177 nan 8.210 nan 0.000 0.482 137 D N 1.179 121.593 120.400 0.024 0.000 2.312 137 D HA -0.119 4.511 4.640 -0.017 0.000 0.211 137 D C 0.726 177.036 176.300 0.016 0.000 0.964 137 D CA 0.293 54.304 54.000 0.020 0.000 0.877 137 D CB -0.160 40.652 40.800 0.020 0.000 0.924 137 D HN 0.328 nan 8.370 nan 0.000 0.515 138 R N 1.749 122.260 120.500 0.018 0.000 2.340 138 R HA 0.153 4.483 4.340 -0.017 0.000 0.300 138 R C -1.262 175.050 176.300 0.021 0.000 1.069 138 R CA -1.603 54.507 56.100 0.016 0.000 0.984 138 R CB 0.769 31.079 30.300 0.016 0.000 1.003 138 R HN 0.077 nan 8.270 nan 0.000 0.459 139 P HA -0.187 nan 4.420 nan 0.000 0.218 139 P C 0.634 177.954 177.300 0.033 0.000 1.148 139 P CA 1.316 64.427 63.100 0.019 0.000 0.822 139 P CB 0.295 32.001 31.700 0.009 0.000 0.784 140 E N 0.102 120.320 120.200 0.030 0.000 2.502 140 E HA 0.094 4.434 4.350 -0.017 0.000 0.194 140 E C 0.595 177.302 176.600 0.178 0.000 1.062 140 E CA -0.140 56.294 56.400 0.057 0.000 0.867 140 E CB -0.569 29.095 29.700 -0.060 0.000 0.888 140 E HN 0.059 nan 8.360 nan 0.000 0.510 141 A N 2.632 125.520 122.820 0.114 0.000 2.520 141 A HA 0.335 4.645 4.320 -0.017 0.000 0.245 141 A C 0.844 178.474 177.584 0.077 0.000 1.072 141 A CA -0.480 51.622 52.037 0.108 0.000 0.761 141 A CB -0.330 18.699 19.000 0.050 0.000 1.004 141 A HN 0.472 nan 8.150 nan 0.000 0.499 142 I N 1.186 121.769 120.570 0.022 0.000 2.882 142 I HA 0.417 4.577 4.170 -0.017 0.000 0.286 142 I C 0.747 176.837 176.117 -0.046 0.000 1.139 142 I CA -0.278 60.987 61.300 -0.059 0.000 1.379 142 I CB 0.692 38.591 38.000 -0.169 0.000 1.410 142 I HN 0.661 nan 8.210 nan 0.000 0.594 143 S N 2.327 118.001 115.700 -0.044 0.000 2.624 143 S HA 0.115 4.575 4.470 -0.017 0.000 0.263 143 S C 0.828 175.390 174.600 -0.062 0.000 1.287 143 S CA -0.209 57.969 58.200 -0.038 0.000 0.990 143 S CB 1.460 64.647 63.200 -0.022 0.000 0.950 143 S HN 0.883 nan 8.310 nan 0.000 0.561 144 E N 0.372 120.533 120.200 -0.065 0.000 2.110 144 E HA -0.217 4.122 4.350 -0.017 0.000 0.193 144 E C 1.894 178.446 176.600 -0.081 0.000 0.988 144 E CA 1.309 57.648 56.400 -0.102 0.000 0.804 144 E CB -0.164 29.468 29.700 -0.114 0.000 0.745 144 E HN 0.872 nan 8.360 nan 0.000 0.458 145 E N 0.531 120.722 120.200 -0.015 0.000 2.058 145 E HA -0.247 4.093 4.350 -0.017 0.000 0.194 145 E C 2.236 178.881 176.600 0.075 0.000 0.997 145 E CA 1.276 57.722 56.400 0.078 0.000 0.801 145 E CB -0.045 29.698 29.700 0.071 0.000 0.746 145 E HN 0.078 nan 8.360 nan 0.000 0.450 146 R N -0.014 120.491 120.500 0.008 0.000 2.096 146 R HA -0.154 4.176 4.340 -0.017 0.000 0.235 146 R C 2.458 178.741 176.300 -0.029 0.000 1.127 146 R CA 1.220 57.317 56.100 -0.005 0.000 0.968 146 R CB -0.284 29.990 30.300 -0.043 0.000 0.861 146 R HN 0.263 nan 8.270 nan 0.000 0.440 147 L N 1.162 122.320 121.223 -0.107 0.000 2.017 147 L HA -0.142 4.187 4.340 -0.017 0.000 0.208 147 L C 2.143 178.894 176.870 -0.198 0.000 1.073 147 L CA 1.793 56.490 54.840 -0.237 0.000 0.745 147 L CB -0.409 41.454 42.059 -0.327 0.000 0.894 147 L HN 0.086 nan 8.230 nan 0.000 0.432 148 R N -0.446 119.959 120.500 -0.158 0.000 2.081 148 R HA -0.159 4.170 4.340 -0.017 0.000 0.235 148 R C 2.183 178.524 176.300 0.068 0.000 1.131 148 R CA 1.825 57.814 56.100 -0.185 0.000 0.960 148 R CB -0.401 29.569 30.300 -0.551 0.000 0.856 148 R HN 0.549 nan 8.270 nan 0.000 0.436 149 E N 0.374 120.711 120.200 0.228 0.000 2.051 149 E HA -0.186 4.153 4.350 -0.017 0.000 0.192 149 E C 2.081 178.786 176.600 0.174 0.000 0.991 149 E CA 1.374 57.924 56.400 0.251 0.000 0.799 149 E CB -0.070 29.730 29.700 0.167 0.000 0.748 149 E HN 0.303 nan 8.360 nan 0.000 0.449 150 M N -0.302 119.397 119.600 0.166 0.000 2.159 150 M HA -0.115 4.354 4.480 -0.017 0.000 0.263 150 M C 1.592 178.089 176.300 0.328 0.000 1.063 150 M CA 1.436 56.865 55.300 0.216 0.000 1.110 150 M CB -0.083 32.655 32.600 0.231 0.000 1.374 150 M HN 0.082 nan 8.290 nan 0.000 0.411 151 F N -0.156 119.790 119.950 -0.008 0.000 2.797 151 F HA 0.192 4.708 4.527 -0.018 0.000 0.302 151 F C 1.458 177.242 175.800 -0.026 0.000 1.130 151 F CA -0.105 57.879 58.000 -0.027 0.000 1.387 151 F CB 0.087 39.057 39.000 -0.050 0.000 1.107 151 F HN 0.344 nan 8.300 nan 0.000 0.577 152 G N 1.547 110.448 108.800 0.169 0.000 2.295 152 G HA2 -0.300 3.649 3.960 -0.017 0.000 0.287 152 G HA3 -0.300 3.649 3.960 -0.017 0.000 0.287 152 G C 0.595 175.544 174.900 0.082 0.000 1.055 152 G CA 0.199 45.365 45.100 0.111 0.000 0.922 152 G HN 0.473 nan 8.290 nan 0.000 0.503 153 L N -1.587 119.665 121.223 0.049 0.000 2.529 153 L HA 0.253 4.583 4.340 -0.017 0.000 0.223 153 L C 1.269 178.070 176.870 -0.116 0.000 1.113 153 L CA -0.393 54.412 54.840 -0.059 0.000 0.861 153 L CB 0.015 41.990 42.059 -0.139 0.000 1.012 153 L HN 0.307 nan 8.230 nan 0.000 0.461 154 Y N 0.999 121.288 120.300 -0.018 0.000 2.632 154 Y HA 0.207 4.747 4.550 -0.017 0.000 0.329 154 Y C 1.540 177.428 175.900 -0.021 0.000 1.174 154 Y CA 1.170 59.253 58.100 -0.027 0.000 1.469 154 Y CB 0.467 38.912 38.460 -0.025 0.000 1.242 154 Y HN 0.225 nan 8.280 nan 0.000 0.540 155 G N 2.219 111.078 108.800 0.097 0.000 2.176 155 G HA2 -0.268 3.682 3.960 -0.017 0.000 0.253 155 G HA3 -0.268 3.682 3.960 -0.017 0.000 0.253 155 G C 0.961 175.873 174.900 0.020 0.000 0.979 155 G CA 0.373 45.508 45.100 0.058 0.000 0.641 155 G HN 0.543 nan 8.290 nan 0.000 0.530 156 Q N 0.163 119.959 119.800 -0.006 0.000 2.423 156 Q HA 0.113 4.443 4.340 -0.017 0.000 0.231 156 Q C 1.665 177.646 176.000 -0.031 0.000 0.894 156 Q CA 1.235 57.028 55.803 -0.016 0.000 0.938 156 Q CB 0.011 28.737 28.738 -0.020 0.000 1.079 156 Q HN 0.818 nan 8.270 nan 0.000 0.552 157 T N 0.220 114.732 114.554 -0.070 0.000 2.900 157 T HA 0.137 4.477 4.350 -0.017 0.000 0.307 157 T C 1.177 175.861 174.700 -0.027 0.000 1.065 157 T CA 0.386 62.435 62.100 -0.086 0.000 1.105 157 T CB 0.999 69.755 68.868 -0.188 0.000 0.979 157 T HN 0.228 nan 8.240 nan 0.000 0.544 158 T N -2.271 112.301 114.554 0.029 0.000 3.069 158 T HA 0.529 4.868 4.350 -0.017 0.000 0.252 158 T C 0.997 175.781 174.700 0.140 0.000 1.053 158 T CA -0.039 62.119 62.100 0.097 0.000 0.964 158 T CB -0.480 68.474 68.868 0.143 0.000 1.005 158 T HN 1.754 nan 8.240 nan 0.000 0.532 159 G N 1.297 110.147 108.800 0.083 0.000 2.885 159 G HA2 -0.052 3.898 3.960 -0.017 0.000 0.685 159 G HA3 -0.052 3.898 3.960 -0.017 0.000 0.685 159 G C -0.151 174.860 174.900 0.185 0.000 1.216 159 G CA -0.641 44.518 45.100 0.099 0.000 0.790 159 G HN 0.171 nan 8.290 nan 0.000 0.631 160 K N 0.642 121.073 120.400 0.052 0.000 2.426 160 K HA 0.182 4.492 4.320 -0.017 0.000 0.193 160 K C 1.843 178.662 176.600 0.365 0.000 1.028 160 K CA 0.523 56.880 56.287 0.116 0.000 1.047 160 K CB 0.522 32.969 32.500 -0.088 0.000 0.821 160 K HN 0.707 nan 8.250 nan 0.000 0.513 161 G N 0.592 109.553 108.800 0.269 0.000 2.508 161 G HA2 0.034 3.983 3.960 -0.017 0.000 0.278 161 G HA3 0.034 3.983 3.960 -0.017 0.000 0.278 161 G C -0.523 174.511 174.900 0.222 0.000 1.389 161 G CA -0.569 44.660 45.100 0.215 0.000 1.050 161 G HN 0.002 nan 8.290 nan 0.000 0.522 162 S N -0.037 115.732 115.700 0.115 0.000 2.681 162 S HA 0.363 4.822 4.470 -0.017 0.000 0.313 162 S C -0.222 174.411 174.600 0.056 0.000 1.137 162 S CA -0.353 57.869 58.200 0.037 0.000 1.045 162 S CB 0.313 63.514 63.200 0.002 0.000 1.208 162 S HN 0.406 nan 8.310 nan 0.000 0.523 163 V N 3.702 123.679 119.914 0.106 0.000 2.357 163 V HA 0.348 4.457 4.120 -0.017 0.000 0.284 163 V C 0.534 176.737 176.094 0.181 0.000 1.018 163 V CA -1.019 61.372 62.300 0.151 0.000 0.841 163 V CB 1.268 33.221 31.823 0.218 0.000 0.991 163 V HN 0.833 nan 8.190 nan 0.000 0.437 164 S N 5.189 120.956 115.700 0.113 0.000 2.568 164 S HA 0.205 4.665 4.470 -0.017 0.000 0.282 164 S C 1.086 175.790 174.600 0.173 0.000 1.338 164 S CA -0.432 57.840 58.200 0.121 0.000 1.045 164 S CB 0.528 63.764 63.200 0.060 0.000 0.873 164 S HN 0.840 nan 8.310 nan 0.000 0.516 165 L N -0.866 120.476 121.223 0.199 0.000 2.633 165 L HA 0.089 4.419 4.340 -0.017 0.000 0.235 165 L C 1.663 178.565 176.870 0.053 0.000 1.163 165 L CA 0.575 55.477 54.840 0.103 0.000 0.859 165 L CB -0.697 41.401 42.059 0.066 0.000 0.973 165 L HN 0.619 nan 8.230 nan 0.000 0.451 166 K N 1.031 121.465 120.400 0.058 0.000 2.044 166 K HA -0.023 4.286 4.320 -0.017 0.000 0.204 166 K C 1.853 178.474 176.600 0.035 0.000 1.045 166 K CA 1.440 57.749 56.287 0.036 0.000 0.951 166 K CB -0.114 32.406 32.500 0.032 0.000 0.738 166 K HN 0.384 nan 8.250 nan 0.000 0.443 167 E N 0.934 121.161 120.200 0.046 0.000 2.204 167 E HA -0.073 4.267 4.350 -0.017 0.000 0.194 167 E C 0.218 176.844 176.600 0.043 0.000 0.989 167 E CA 0.435 56.861 56.400 0.044 0.000 0.824 167 E CB -0.008 29.724 29.700 0.053 0.000 0.756 167 E HN 0.191 nan 8.360 nan 0.000 0.477 168 L N 1.730 122.982 121.223 0.048 0.000 2.305 168 L HA 0.124 4.454 4.340 -0.017 0.000 0.281 168 L C 0.872 177.748 176.870 0.010 0.000 1.085 168 L CA -0.305 54.554 54.840 0.032 0.000 0.813 168 L CB 0.728 42.800 42.059 0.022 0.000 1.157 168 L HN -0.024 nan 8.230 nan 0.000 0.436 169 N N 1.738 120.441 118.700 0.005 0.000 2.187 169 N HA 0.229 4.959 4.740 -0.017 0.000 0.212 169 N C -0.337 175.166 175.510 -0.012 0.000 1.152 169 N CA 0.002 53.051 53.050 -0.002 0.000 0.872 169 N CB 0.649 39.138 38.487 0.003 0.000 1.025 169 N HN 0.682 nan 8.380 nan 0.000 0.514 170 A N -0.191 122.618 122.820 -0.018 0.000 2.387 170 A HA 0.595 4.905 4.320 -0.017 0.000 0.298 170 A C -0.353 177.199 177.584 -0.055 0.000 1.165 170 A CA -0.779 51.243 52.037 -0.026 0.000 0.814 170 A CB 1.074 20.067 19.000 -0.012 0.000 1.357 170 A HN 0.250 nan 8.150 nan 0.000 0.443 171 R N 0.460 120.929 120.500 -0.050 0.000 2.401 171 R HA 0.312 4.641 4.340 -0.017 0.000 0.299 171 R C -2.507 173.746 176.300 -0.079 0.000 1.064 171 R CA -1.254 54.801 56.100 -0.074 0.000 1.000 171 R CB 0.094 30.370 30.300 -0.039 0.000 0.973 171 R HN 0.338 nan 8.270 nan 0.000 0.438 172 P HA -0.032 nan 4.420 nan 0.000 0.264 172 P C -1.355 176.060 177.300 0.193 0.000 1.193 172 P CA 0.123 63.137 63.100 -0.143 0.000 0.763 172 P CB 0.545 31.788 31.700 -0.762 0.000 0.810 173 L N 3.314 124.737 121.223 0.333 0.000 2.562 173 L HA 0.557 4.886 4.340 -0.017 0.000 0.266 173 L C -1.161 175.694 176.870 -0.024 0.000 0.949 173 L CA -0.132 54.833 54.840 0.208 0.000 0.879 173 L CB 1.784 43.879 42.059 0.061 0.000 1.278 173 L HN 0.163 nan 8.230 nan 0.000 0.404 174 E N 2.766 122.782 120.200 -0.306 0.000 2.433 174 E HA 0.660 5.000 4.350 -0.017 0.000 0.278 174 E C -1.679 174.679 176.600 -0.403 0.000 0.976 174 E CA -0.518 55.506 56.400 -0.627 0.000 0.793 174 E CB 2.822 31.651 29.700 -1.451 0.000 1.311 174 E HN 0.331 nan 8.360 nan 0.000 0.460 175 V N 2.244 121.873 119.914 -0.474 0.000 2.487 175 V HA 0.546 4.656 4.120 -0.017 0.000 0.298 175 V C -0.946 174.873 176.094 -0.459 0.000 1.028 175 V CA -0.597 61.512 62.300 -0.319 0.000 0.860 175 V CB 0.961 32.594 31.823 -0.317 0.000 0.991 175 V HN 0.464 nan 8.190 nan 0.000 0.427 176 F N 4.232 124.072 119.950 -0.184 0.000 2.539 176 F HA 0.638 5.155 4.527 -0.017 0.000 0.318 176 F C 0.080 175.836 175.800 -0.074 0.000 1.135 176 F CA -0.826 57.099 58.000 -0.124 0.000 0.915 176 F CB 2.099 41.048 39.000 -0.085 0.000 1.176 176 F HN 0.235 nan 8.300 nan 0.000 0.440 177 M N 3.575 123.227 119.600 0.085 0.000 2.250 177 M HA 0.534 5.003 4.480 -0.017 0.000 0.344 177 M C -0.047 176.315 176.300 0.102 0.000 1.150 177 M CA -0.439 54.892 55.300 0.051 0.000 1.147 177 M CB 0.690 33.291 32.600 0.002 0.000 1.498 177 M HN 0.843 nan 8.290 nan 0.000 0.461 178 C N -0.386 118.968 119.300 0.090 0.000 3.321 178 C HA 0.807 5.256 4.460 -0.017 0.000 0.329 178 C C -0.349 174.704 174.990 0.104 0.000 1.394 178 C CA -1.022 58.070 59.018 0.123 0.000 1.291 178 C CB 1.692 29.559 27.740 0.213 0.000 1.606 178 C HN 0.893 nan 8.230 nan 0.000 0.463 179 S N 0.593 116.369 115.700 0.127 0.000 2.653 179 S HA 0.487 4.947 4.470 -0.017 0.000 0.272 179 S C 0.492 175.196 174.600 0.173 0.000 1.221 179 S CA -0.318 57.944 58.200 0.104 0.000 1.149 179 S CB 0.819 64.060 63.200 0.068 0.000 1.029 179 S HN 0.989 nan 8.310 nan 0.000 0.481 180 V N 5.474 125.484 119.914 0.161 0.000 2.343 180 V HA -0.130 3.980 4.120 -0.017 0.000 0.247 180 V C 2.364 178.553 176.094 0.157 0.000 1.051 180 V CA 1.893 64.303 62.300 0.184 0.000 1.036 180 V CB -0.652 31.157 31.823 -0.022 0.000 0.654 180 V HN 0.796 nan 8.190 nan 0.000 0.451 181 L N 0.142 121.415 121.223 0.083 0.000 2.079 181 L HA -0.173 4.156 4.340 -0.017 0.000 0.210 181 L C 2.140 179.051 176.870 0.068 0.000 1.081 181 L CA 1.977 56.855 54.840 0.063 0.000 0.752 181 L CB -0.548 41.533 42.059 0.037 0.000 0.896 181 L HN 0.238 nan 8.230 nan 0.000 0.433 182 K N -0.457 119.987 120.400 0.073 0.000 2.417 182 K HA 0.171 4.480 4.320 -0.017 0.000 0.196 182 K C -0.173 176.454 176.600 0.045 0.000 1.023 182 K CA -0.135 56.181 56.287 0.048 0.000 1.122 182 K CB 0.234 32.755 32.500 0.034 0.000 0.850 182 K HN 0.224 nan 8.250 nan 0.000 0.521 183 R N 1.321 121.887 120.500 0.109 0.000 3.336 183 R HA -0.198 4.132 4.340 -0.017 0.000 0.260 183 R C -1.000 175.234 176.300 -0.109 0.000 1.032 183 R CA 0.612 56.746 56.100 0.057 0.000 0.693 183 R CB -2.161 28.124 30.300 -0.024 0.000 1.134 183 R HN 0.374 nan 8.270 nan 0.000 0.433 184 Q N -1.067 118.698 119.800 -0.059 0.000 2.315 184 Q HA 0.493 4.823 4.340 -0.017 0.000 0.273 184 Q C 0.850 176.829 176.000 -0.035 0.000 1.053 184 Q CA -0.213 55.547 55.803 -0.072 0.000 0.817 184 Q CB 2.318 31.052 28.738 -0.007 0.000 1.326 184 Q HN 0.292 nan 8.270 nan 0.000 0.423 185 G N 1.152 109.920 108.800 -0.053 0.000 2.336 185 G HA2 -0.411 3.539 3.960 -0.017 0.000 0.233 185 G HA3 -0.411 3.539 3.960 -0.017 0.000 0.233 185 G C 0.546 175.486 174.900 0.067 0.000 1.053 185 G CA 0.892 46.012 45.100 0.033 0.000 0.625 185 G HN 0.775 nan 8.290 nan 0.000 0.511 186 Y N 0.504 120.869 120.300 0.108 0.000 2.395 186 Y HA 0.407 4.946 4.550 -0.019 0.000 0.293 186 Y C 2.408 178.393 175.900 0.141 0.000 1.123 186 Y CA 1.046 59.228 58.100 0.137 0.000 1.227 186 Y CB -1.068 37.503 38.460 0.185 0.000 1.012 186 Y HN 0.293 nan 8.280 nan 0.000 0.552 187 G N 0.803 109.506 108.800 -0.162 0.000 2.446 187 G HA2 -0.322 3.628 3.960 -0.017 0.000 0.217 187 G HA3 -0.322 3.628 3.960 -0.017 0.000 0.217 187 G C 1.569 176.285 174.900 -0.305 0.000 1.168 187 G CA 1.020 45.859 45.100 -0.435 0.000 0.771 187 G HN 0.545 nan 8.290 nan 0.000 0.551 188 E N 0.216 120.266 120.200 -0.250 0.000 2.085 188 E HA -0.079 4.261 4.350 -0.017 0.000 0.194 188 E C 2.666 178.936 176.600 -0.551 0.000 0.994 188 E CA 0.999 57.248 56.400 -0.251 0.000 0.801 188 E CB -0.460 29.191 29.700 -0.082 0.000 0.743 188 E HN 0.351 nan 8.360 nan 0.000 0.453 189 G N 0.062 108.433 108.800 -0.715 0.000 2.421 189 G HA2 -0.251 3.699 3.960 -0.017 0.000 0.216 189 G HA3 -0.251 3.699 3.960 -0.017 0.000 0.216 189 G C 1.259 175.977 174.900 -0.302 0.000 1.171 189 G CA 0.597 45.064 45.100 -1.056 0.000 0.775 189 G HN 0.227 nan 8.290 nan 0.000 0.543 190 F N 1.021 120.884 119.950 -0.146 0.000 2.134 190 F HA 0.047 4.564 4.527 -0.016 0.000 0.299 190 F C 2.958 178.738 175.800 -0.033 0.000 1.097 190 F CA 1.298 59.297 58.000 -0.002 0.000 1.264 190 F CB -0.100 38.930 39.000 0.050 0.000 1.001 190 F HN -0.016 nan 8.300 nan 0.000 0.479 191 R N -1.341 119.198 120.500 0.064 0.000 2.120 191 R HA -0.228 4.101 4.340 -0.017 0.000 0.234 191 R C 2.025 178.326 176.300 0.001 0.000 1.123 191 R CA 1.652 57.751 56.100 -0.002 0.000 0.975 191 R CB -0.830 29.429 30.300 -0.069 0.000 0.866 191 R HN 0.466 nan 8.270 nan 0.000 0.446 192 W N 1.438 122.647 121.300 -0.152 0.000 2.379 192 W HA -0.157 4.492 4.660 -0.018 0.000 0.307 192 W C 2.116 178.626 176.519 -0.016 0.000 1.200 192 W CA 1.259 58.567 57.345 -0.061 0.000 1.297 192 W CB -0.268 29.190 29.460 -0.004 0.000 1.140 192 W HN -0.077 nan 8.180 nan 0.000 0.507 193 M N 0.936 120.446 119.600 -0.150 0.000 2.159 193 M HA -0.099 4.371 4.480 -0.017 0.000 0.263 193 M C 2.119 178.257 176.300 -0.269 0.000 1.063 193 M CA 2.253 57.330 55.300 -0.372 0.000 1.110 193 M CB -0.458 32.128 32.600 -0.022 0.000 1.374 193 M HN 0.104 nan 8.290 nan 0.000 0.411 194 A N 1.012 123.745 122.820 -0.144 0.000 2.032 194 A HA -0.272 4.037 4.320 -0.017 0.000 0.221 194 A C 1.986 179.440 177.584 -0.216 0.000 1.165 194 A CA 1.964 53.945 52.037 -0.093 0.000 0.645 194 A CB -1.073 17.924 19.000 -0.005 0.000 0.807 194 A HN 0.853 nan 8.150 nan 0.000 0.453 195 Q N -1.871 117.670 119.800 -0.433 0.000 2.364 195 Q HA -0.146 4.184 4.340 -0.017 0.000 0.209 195 Q C 0.844 176.476 176.000 -0.614 0.000 0.977 195 Q CA 1.600 57.070 55.803 -0.555 0.000 0.885 195 Q CB -0.486 27.792 28.738 -0.766 0.000 0.941 195 Q HN 0.798 nan 8.270 nan 0.000 0.464 196 Y N 0.350 120.510 120.300 -0.233 0.000 2.555 196 Y HA 0.340 4.880 4.550 -0.018 0.000 0.259 196 Y C 0.124 175.949 175.900 -0.125 0.000 1.179 196 Y CA -0.916 57.070 58.100 -0.189 0.000 1.230 196 Y CB 0.871 39.176 38.460 -0.258 0.000 1.146 196 Y HN 0.076 nan 8.280 nan 0.000 0.526 197 I N 0.995 121.550 120.570 -0.024 0.000 2.404 197 I HA 0.231 4.390 4.170 -0.017 0.000 0.293 197 I C 0.112 176.217 176.117 -0.020 0.000 0.992 197 I CA -0.658 60.637 61.300 -0.008 0.000 1.149 197 I CB 0.966 38.967 38.000 0.002 0.000 1.315 197 I HN 0.174 nan 8.210 nan 0.000 0.446 198 D N 0.000 120.391 120.400 -0.015 0.000 6.856 198 D HA 0.000 4.630 4.640 -0.017 0.000 0.175 198 D CA 0.000 53.987 54.000 -0.021 0.000 0.868 198 D CB 0.000 40.785 40.800 -0.025 0.000 0.688 198 D HN 0.000 nan 8.370 nan 0.000 0.683