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 1fyh_1_B DATA FIRST_RESID 12 DATA SEQUENCE VPTPTNVTIE SYNMNPIVYW EYQIMPQVPV FTVEVKNYGV KNSEWIDACI DATA SEQUENCE NISHHYCNIS DHVGDPSNSL WVRVKARVGQ KESAYAKSEE FAVcRDGKIG DATA SEQUENCE PPKLDIRKEE KQIMIDIFHP SVFVXXXXXX XXXXXETTcY IRVYNVYVRM DATA SEQUENCE NGSEIQYKIL TQKEDDcDEI QcQLAIPVSS LNSQYcVSAE GVLHVWGVTT DATA SEQUENCE EKSKEVcITI FN 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 12 V HA 0.000 nan 4.120 nan 0.000 0.244 12 V C 0.000 176.148 176.094 0.089 0.000 1.182 12 V CA 0.000 62.339 62.300 0.066 0.000 1.235 12 V CB 0.000 31.879 31.823 0.093 0.000 1.184 13 P HA 0.471 nan 4.420 nan 0.000 0.273 13 P C -0.099 177.300 177.300 0.164 0.000 1.258 13 P CA 0.050 63.182 63.100 0.053 0.000 0.802 13 P CB 0.254 31.908 31.700 -0.077 0.000 1.040 14 T N 1.133 115.757 114.554 0.117 0.000 2.867 14 T HA 0.412 4.763 4.350 0.001 0.000 0.282 14 T C -2.294 172.564 174.700 0.263 0.000 1.000 14 T CA -1.235 60.968 62.100 0.172 0.000 1.042 14 T CB 0.565 69.482 68.868 0.082 0.000 0.973 14 T HN 0.243 nan 8.240 nan 0.000 0.465 15 P HA 0.201 nan 4.420 nan 0.000 0.269 15 P C -0.133 177.307 177.300 0.234 0.000 1.217 15 P CA -0.220 63.124 63.100 0.408 0.000 0.783 15 P CB 0.367 32.128 31.700 0.102 0.000 0.898 16 T N -2.134 112.572 114.554 0.253 0.000 2.887 16 T HA 0.441 4.792 4.350 0.001 0.000 0.292 16 T C 0.045 174.855 174.700 0.184 0.000 1.087 16 T CA -0.868 61.331 62.100 0.164 0.000 1.009 16 T CB 0.741 69.670 68.868 0.101 0.000 1.203 16 T HN 0.391 nan 8.240 nan 0.000 0.518 17 N N -0.051 118.728 118.700 0.132 0.000 2.714 17 N HA -0.148 4.592 4.740 0.001 0.000 0.253 17 N C -0.536 175.079 175.510 0.175 0.000 1.024 17 N CA 0.507 53.631 53.050 0.123 0.000 0.726 17 N CB -1.605 36.936 38.487 0.089 0.000 0.908 17 N HN 0.700 nan 8.380 nan 0.000 0.542 18 V N 1.004 121.028 119.914 0.183 0.000 2.479 18 V HA 0.278 4.399 4.120 0.001 0.000 0.281 18 V C 1.108 177.305 176.094 0.170 0.000 1.031 18 V CA 0.470 62.898 62.300 0.214 0.000 1.038 18 V CB 1.152 33.064 31.823 0.149 0.000 0.981 18 V HN 0.425 nan 8.190 nan 0.000 0.478 19 T N 6.135 120.807 114.554 0.197 0.000 2.903 19 T HA 0.686 5.037 4.350 0.001 0.000 0.299 19 T C -0.713 174.063 174.700 0.127 0.000 1.093 19 T CA -0.373 61.817 62.100 0.149 0.000 1.002 19 T CB 1.551 70.506 68.868 0.146 0.000 1.127 19 T HN 0.401 nan 8.240 nan 0.000 0.488 20 I N 2.308 122.889 120.570 0.017 0.000 2.499 20 I HA 0.462 4.633 4.170 0.001 0.000 0.288 20 I C -0.376 175.677 176.117 -0.107 0.000 1.048 20 I CA -0.726 60.461 61.300 -0.188 0.000 1.062 20 I CB 2.153 39.742 38.000 -0.686 0.000 1.238 20 I HN 0.510 nan 8.210 nan 0.000 0.426 21 E N 3.729 123.925 120.200 -0.006 0.000 2.266 21 E HA 0.598 4.949 4.350 0.001 0.000 0.268 21 E C -1.215 175.460 176.600 0.125 0.000 0.879 21 E CA -0.748 55.724 56.400 0.120 0.000 0.762 21 E CB 2.762 32.573 29.700 0.184 0.000 1.199 21 E HN 0.435 nan 8.360 nan 0.000 0.422 22 S N 2.363 118.193 115.700 0.218 0.000 2.619 22 S HA 0.422 4.892 4.470 0.001 0.000 0.280 22 S C -2.046 172.698 174.600 0.241 0.000 1.150 22 S CA -0.572 57.761 58.200 0.222 0.000 0.978 22 S CB 0.653 64.038 63.200 0.309 0.000 1.041 22 S HN 0.525 nan 8.310 nan 0.000 0.485 23 Y N 4.819 125.158 120.300 0.066 0.000 2.361 23 Y HA 0.463 5.014 4.550 0.001 0.000 0.337 23 Y C 0.240 176.154 175.900 0.024 0.000 0.965 23 Y CA -0.655 57.470 58.100 0.043 0.000 1.091 23 Y CB 0.923 39.404 38.460 0.034 0.000 1.182 23 Y HN 0.862 nan 8.280 nan 0.000 0.450 24 N N 6.773 125.204 118.700 -0.449 0.000 2.738 24 N HA -0.249 4.492 4.740 0.001 0.000 0.249 24 N C -0.438 174.967 175.510 -0.174 0.000 1.047 24 N CA 1.495 54.314 53.050 -0.384 0.000 0.707 24 N CB -0.850 37.370 38.487 -0.444 0.000 0.937 24 N HN 1.019 nan 8.380 nan 0.000 0.545 25 M N -2.633 116.908 119.600 -0.097 0.000 2.249 25 M HA -0.290 4.190 4.480 0.001 0.000 0.198 25 M C -0.025 176.284 176.300 0.015 0.000 0.394 25 M CA 0.826 56.109 55.300 -0.028 0.000 0.427 25 M CB -1.521 31.033 32.600 -0.078 0.000 1.307 25 M HN 0.390 nan 8.290 nan 0.000 0.924 26 N N 1.441 120.171 118.700 0.050 0.000 2.791 26 N HA 0.376 5.117 4.740 0.001 0.000 0.265 26 N C -2.714 172.841 175.510 0.075 0.000 1.580 26 N CA -1.646 51.439 53.050 0.059 0.000 0.809 26 N CB 1.289 39.813 38.487 0.062 0.000 1.178 26 N HN 0.066 nan 8.380 nan 0.000 0.499 27 P HA 0.192 nan 4.420 nan 0.000 0.271 27 P C -0.509 176.770 177.300 -0.036 0.000 1.220 27 P CA 0.171 63.277 63.100 0.010 0.000 0.768 27 P CB 1.043 32.734 31.700 -0.014 0.000 0.848 28 I N 2.780 123.302 120.570 -0.080 0.000 2.545 28 I HA 0.311 4.481 4.170 0.001 0.000 0.292 28 I C -0.099 175.877 176.117 -0.235 0.000 1.040 28 I CA -1.236 59.971 61.300 -0.155 0.000 1.068 28 I CB 2.450 40.318 38.000 -0.220 0.000 1.251 28 I HN 0.009 nan 8.210 nan 0.000 0.424 29 V N 5.858 125.651 119.914 -0.202 0.000 2.481 29 V HA 0.417 4.537 4.120 0.001 0.000 0.286 29 V C -0.941 175.071 176.094 -0.136 0.000 1.042 29 V CA -0.489 61.777 62.300 -0.058 0.000 0.928 29 V CB 1.238 33.126 31.823 0.108 0.000 0.986 29 V HN 0.437 nan 8.190 nan 0.000 0.462 30 Y N 2.761 123.176 120.300 0.193 0.000 2.545 30 Y HA 0.775 5.325 4.550 0.001 0.000 0.348 30 Y C -0.245 175.796 175.900 0.235 0.000 1.002 30 Y CA -0.739 57.402 58.100 0.068 0.000 1.039 30 Y CB 2.047 40.500 38.460 -0.012 0.000 1.271 30 Y HN 0.849 nan 8.280 nan 0.000 0.467 31 W N -0.621 120.791 121.300 0.187 0.000 2.959 31 W HA 0.806 5.466 4.660 0.001 0.000 0.358 31 W C -2.091 174.474 176.519 0.078 0.000 1.228 31 W CA -1.072 56.323 57.345 0.082 0.000 1.183 31 W CB 1.009 30.463 29.460 -0.009 0.000 1.467 31 W HN 0.397 nan 8.180 nan 0.000 0.578 32 E N 0.228 120.591 120.200 0.271 0.000 2.336 32 E HA 0.542 4.893 4.350 0.001 0.000 0.267 32 E C -2.188 174.644 176.600 0.386 0.000 0.906 32 E CA -1.255 55.218 56.400 0.122 0.000 0.781 32 E CB 3.247 32.972 29.700 0.041 0.000 1.261 32 E HN 0.444 nan 8.360 nan 0.000 0.436 33 Y N 1.065 121.461 120.300 0.161 0.000 2.513 33 Y HA 0.112 4.662 4.550 0.001 0.000 0.340 33 Y C -0.855 175.160 175.900 0.191 0.000 1.055 33 Y CA -0.739 57.536 58.100 0.291 0.000 1.020 33 Y CB 1.744 40.562 38.460 0.595 0.000 1.301 33 Y HN 0.492 nan 8.280 nan 0.000 0.453 34 Q N 3.761 123.396 119.800 -0.275 0.000 2.382 34 Q HA 0.460 4.801 4.340 0.001 0.000 0.229 34 Q C -0.637 175.373 176.000 0.018 0.000 1.006 34 Q CA -0.576 55.144 55.803 -0.138 0.000 0.916 34 Q CB 1.384 29.990 28.738 -0.220 0.000 1.235 34 Q HN 0.667 nan 8.270 nan 0.000 0.512 35 I N 1.496 122.089 120.570 0.038 0.000 2.648 35 I HA 0.035 4.205 4.170 0.001 0.000 0.284 35 I C 0.094 176.253 176.117 0.070 0.000 1.153 35 I CA 0.209 61.558 61.300 0.081 0.000 1.426 35 I CB 0.508 38.537 38.000 0.049 0.000 1.381 35 I HN 0.636 nan 8.210 nan 0.000 0.571 36 M N 7.041 126.705 119.600 0.107 0.000 2.691 36 M HA 0.370 4.850 4.480 0.001 0.000 0.293 36 M C -1.855 174.482 176.300 0.063 0.000 1.259 36 M CA -1.859 53.494 55.300 0.088 0.000 0.827 36 M CB 0.599 33.282 32.600 0.140 0.000 1.753 36 M HN 0.193 nan 8.290 nan 0.000 0.465 37 P HA 0.044 nan 4.420 nan 0.000 0.229 37 P C -0.621 176.695 177.300 0.027 0.000 1.160 37 P CA 0.993 64.111 63.100 0.029 0.000 0.777 37 P CB 0.419 32.130 31.700 0.019 0.000 0.814 38 Q N -1.648 118.170 119.800 0.030 0.000 2.552 38 Q HA 0.500 4.841 4.340 0.001 0.000 0.289 38 Q C -1.020 174.993 176.000 0.022 0.000 1.097 38 Q CA -1.031 54.781 55.803 0.015 0.000 0.812 38 Q CB 1.164 29.899 28.738 -0.005 0.000 1.460 38 Q HN -0.353 nan 8.270 nan 0.000 0.452 39 V N 2.771 122.683 119.914 -0.004 0.000 2.389 39 V HA 0.323 4.444 4.120 0.001 0.000 0.264 39 V C -2.002 174.030 176.094 -0.104 0.000 1.049 39 V CA -1.173 61.116 62.300 -0.019 0.000 0.932 39 V CB -0.044 31.767 31.823 -0.020 0.000 1.011 39 V HN 0.645 nan 8.190 nan 0.000 0.475 40 P HA 0.469 nan 4.420 nan 0.000 0.276 40 P C -0.697 176.193 177.300 -0.683 0.000 1.244 40 P CA -0.234 62.609 63.100 -0.428 0.000 0.801 40 P CB 1.314 32.682 31.700 -0.553 0.000 1.006 41 V N -1.648 117.803 119.914 -0.771 0.000 2.864 41 V HA 0.754 4.875 4.120 0.001 0.000 0.314 41 V C -0.928 174.589 176.094 -0.962 0.000 1.073 41 V CA -0.874 60.995 62.300 -0.718 0.000 0.956 41 V CB 1.505 33.121 31.823 -0.345 0.000 1.023 41 V HN 0.291 nan 8.190 nan 0.000 0.435 42 F N -0.135 119.683 119.950 -0.220 0.000 2.579 42 F HA 0.848 5.375 4.527 0.001 0.000 0.324 42 F C 0.405 176.064 175.800 -0.234 0.000 1.058 42 F CA -0.622 57.222 58.000 -0.260 0.000 0.944 42 F CB 2.537 41.396 39.000 -0.235 0.000 1.245 42 F HN 0.563 nan 8.300 nan 0.000 0.477 43 T N 1.603 116.113 114.554 -0.074 0.000 2.886 43 T HA 0.631 4.982 4.350 0.001 0.000 0.292 43 T C -1.103 173.509 174.700 -0.147 0.000 1.012 43 T CA -0.605 61.441 62.100 -0.091 0.000 0.982 43 T CB 1.865 70.688 68.868 -0.075 0.000 1.018 43 T HN 0.317 nan 8.240 nan 0.000 0.451 44 V N 3.207 123.044 119.914 -0.129 0.000 2.513 44 V HA 0.565 4.685 4.120 0.001 0.000 0.299 44 V C -0.226 175.817 176.094 -0.084 0.000 1.035 44 V CA -0.766 61.438 62.300 -0.161 0.000 0.889 44 V CB 1.906 33.642 31.823 -0.145 0.000 0.988 44 V HN 0.863 nan 8.190 nan 0.000 0.440 45 E N 2.294 122.455 120.200 -0.066 0.000 2.317 45 E HA 0.740 5.090 4.350 0.001 0.000 0.270 45 E C -1.689 175.024 176.600 0.189 0.000 0.885 45 E CA -0.697 55.723 56.400 0.033 0.000 0.760 45 E CB 2.873 32.569 29.700 -0.005 0.000 1.227 45 E HN 0.413 nan 8.360 nan 0.000 0.434 46 V N 2.002 122.039 119.914 0.205 0.000 2.656 46 V HA 0.442 4.563 4.120 0.001 0.000 0.307 46 V C -0.558 175.616 176.094 0.133 0.000 1.051 46 V CA -0.838 61.577 62.300 0.192 0.000 0.893 46 V CB 1.920 33.720 31.823 -0.038 0.000 0.999 46 V HN 0.528 nan 8.190 nan 0.000 0.426 47 K N 3.109 123.482 120.400 -0.046 0.000 2.463 47 K HA 0.537 4.858 4.320 0.001 0.000 0.255 47 K C -0.910 175.702 176.600 0.020 0.000 0.942 47 K CA -0.540 55.551 56.287 -0.327 0.000 0.814 47 K CB 1.338 33.103 32.500 -1.225 0.000 1.122 47 K HN 0.812 nan 8.250 nan 0.000 0.425 48 N N 2.003 120.726 118.700 0.038 0.000 2.473 48 N HA 0.125 4.866 4.740 0.001 0.000 0.291 48 N C -1.342 174.276 175.510 0.180 0.000 1.083 48 N CA -0.562 52.575 53.050 0.146 0.000 0.951 48 N CB 0.653 39.199 38.487 0.098 0.000 1.164 48 N HN 0.393 nan 8.380 nan 0.000 0.480 49 Y N 1.423 121.865 120.300 0.237 0.000 2.632 49 Y HA 0.270 4.820 4.550 0.001 0.000 0.329 49 Y C 1.385 177.347 175.900 0.104 0.000 1.174 49 Y CA 1.210 59.451 58.100 0.236 0.000 1.469 49 Y CB -0.085 38.528 38.460 0.255 0.000 1.242 49 Y HN 0.796 nan 8.280 nan 0.000 0.540 50 G N 3.389 111.746 108.800 -0.740 0.000 2.148 50 G HA2 -0.213 3.748 3.960 0.001 0.000 0.203 50 G HA3 -0.213 3.748 3.960 0.001 0.000 0.203 50 G C -0.384 174.373 174.900 -0.238 0.000 0.993 50 G CA -0.216 44.605 45.100 -0.466 0.000 0.661 50 G HN 0.738 nan 8.290 nan 0.000 0.518 51 V N 1.126 120.908 119.914 -0.222 0.000 2.763 51 V HA 0.089 4.209 4.120 0.001 0.000 0.306 51 V C 2.033 178.045 176.094 -0.136 0.000 1.059 51 V CA 1.289 63.501 62.300 -0.148 0.000 1.138 51 V CB 1.175 32.898 31.823 -0.167 0.000 0.940 51 V HN 0.471 nan 8.190 nan 0.000 0.489 52 K N 3.029 123.375 120.400 -0.090 0.000 2.009 52 K HA -0.141 4.179 4.320 0.001 0.000 0.210 52 K C 0.850 177.407 176.600 -0.073 0.000 1.049 52 K CA 1.685 57.930 56.287 -0.069 0.000 0.929 52 K CB -0.077 32.397 32.500 -0.044 0.000 0.714 52 K HN 0.668 nan 8.250 nan 0.000 0.440 53 N N -0.806 117.851 118.700 -0.072 0.000 2.085 53 N HA 0.034 4.774 4.740 0.001 0.000 0.129 53 N C 0.409 175.865 175.510 -0.091 0.000 1.439 53 N CA 0.548 53.558 53.050 -0.066 0.000 1.090 53 N CB 0.241 38.704 38.487 -0.041 0.000 1.171 53 N HN 0.073 nan 8.380 nan 0.000 0.332 54 S N -0.378 115.274 115.700 -0.080 0.000 2.825 54 S HA 0.364 4.835 4.470 0.001 0.000 0.242 54 S C -0.703 173.840 174.600 -0.096 0.000 0.980 54 S CA -0.623 57.512 58.200 -0.109 0.000 1.107 54 S CB -0.098 63.062 63.200 -0.067 0.000 1.172 54 S HN 0.222 nan 8.310 nan 0.000 0.483 55 E N 0.827 120.966 120.200 -0.102 0.000 2.191 55 E HA 0.385 4.736 4.350 0.001 0.000 0.278 55 E C -1.328 175.208 176.600 -0.107 0.000 0.972 55 E CA -0.691 55.696 56.400 -0.023 0.000 0.804 55 E CB 1.029 30.735 29.700 0.009 0.000 1.110 55 E HN 0.520 nan 8.360 nan 0.000 0.394 56 W N 2.840 124.109 121.300 -0.052 0.000 2.365 56 W HA 0.301 4.962 4.660 0.001 0.000 0.316 56 W C -0.278 176.222 176.519 -0.032 0.000 1.164 56 W CA -0.520 56.790 57.345 -0.059 0.000 1.204 56 W CB 0.730 30.118 29.460 -0.120 0.000 1.213 56 W HN 0.237 nan 8.180 nan 0.000 0.539 57 I N 3.331 124.018 120.570 0.195 0.000 2.377 57 I HA 0.112 4.282 4.170 0.001 0.000 0.293 57 I C -0.086 176.085 176.117 0.090 0.000 0.987 57 I CA -1.160 60.218 61.300 0.130 0.000 1.185 57 I CB 0.947 39.032 38.000 0.142 0.000 1.341 57 I HN 0.292 nan 8.210 nan 0.000 0.455 58 D N 4.577 125.025 120.400 0.080 0.000 2.417 58 D HA 0.255 4.896 4.640 0.001 0.000 0.250 58 D C 0.699 177.010 176.300 0.018 0.000 1.166 58 D CA 0.164 54.188 54.000 0.041 0.000 0.881 58 D CB 1.745 42.575 40.800 0.049 0.000 1.164 58 D HN 0.671 nan 8.370 nan 0.000 0.467 59 A N 2.441 125.214 122.820 -0.077 0.000 1.919 59 A HA 0.121 4.442 4.320 0.001 0.000 0.211 59 A C 0.830 178.444 177.584 0.050 0.000 1.310 59 A CA 0.547 52.526 52.037 -0.098 0.000 0.651 59 A CB 0.007 18.850 19.000 -0.261 0.000 0.996 59 A HN 0.701 nan 8.150 nan 0.000 0.479 60 C N -1.047 118.262 119.300 0.014 0.000 2.563 60 C HA 0.863 5.324 4.460 0.001 0.000 0.314 60 C C -0.686 174.300 174.990 -0.005 0.000 1.199 60 C CA -1.227 57.806 59.018 0.024 0.000 1.564 60 C CB 0.294 28.052 27.740 0.031 0.000 2.173 60 C HN 0.424 nan 8.230 nan 0.000 0.485 61 I N 3.666 124.231 120.570 -0.009 0.000 2.418 61 I HA 0.403 4.574 4.170 0.001 0.000 0.287 61 I C -0.483 175.606 176.117 -0.048 0.000 1.008 61 I CA -0.182 61.102 61.300 -0.026 0.000 1.104 61 I CB 1.308 39.300 38.000 -0.013 0.000 1.264 61 I HN 0.810 nan 8.210 nan 0.000 0.438 62 N N 5.163 123.820 118.700 -0.073 0.000 2.708 62 N HA -0.163 4.578 4.740 0.001 0.000 0.255 62 N C -0.760 174.681 175.510 -0.114 0.000 1.046 62 N CA 0.853 53.840 53.050 -0.105 0.000 0.715 62 N CB -1.106 37.327 38.487 -0.090 0.000 0.895 62 N HN 0.683 nan 8.380 nan 0.000 0.545 63 I N -3.288 117.209 120.570 -0.122 0.000 2.707 63 I HA 0.525 4.695 4.170 0.001 0.000 0.309 63 I C 1.406 177.415 176.117 -0.180 0.000 1.001 63 I CA -0.777 60.391 61.300 -0.220 0.000 1.129 63 I CB 1.906 39.627 38.000 -0.465 0.000 1.308 63 I HN 0.031 nan 8.210 nan 0.000 0.466 64 S N 0.780 116.363 115.700 -0.195 0.000 2.524 64 S HA 0.117 4.588 4.470 0.001 0.000 0.215 64 S C 0.659 175.227 174.600 -0.053 0.000 0.986 64 S CA -0.414 57.734 58.200 -0.085 0.000 0.911 64 S CB -0.683 62.486 63.200 -0.053 0.000 0.805 64 S HN 0.839 nan 8.310 nan 0.000 0.501 65 H N 0.487 119.518 119.070 -0.065 0.000 2.509 65 H HA 0.402 4.958 4.556 0.001 0.000 0.359 65 H C -0.683 174.354 175.328 -0.485 0.000 1.253 65 H CA -0.255 55.685 56.048 -0.180 0.000 1.373 65 H CB 0.126 29.808 29.762 -0.133 0.000 1.555 65 H HN 0.261 nan 8.280 nan 0.000 0.586 66 H N 0.251 119.136 119.070 -0.308 0.000 2.591 66 H HA 0.184 4.741 4.556 0.001 0.000 0.302 66 H C -0.943 173.519 175.328 -1.444 0.000 1.163 66 H CA -0.310 55.014 56.048 -1.206 0.000 1.049 66 H CB -0.887 28.303 29.762 -0.954 0.000 1.543 66 H HN 0.543 nan 8.280 nan 0.000 0.523 67 Y N -3.069 116.711 120.300 -0.866 0.000 2.656 67 Y HA 0.568 5.118 4.550 0.001 0.000 0.334 67 Y C -1.450 174.387 175.900 -0.105 0.000 1.179 67 Y CA -2.098 55.650 58.100 -0.587 0.000 1.050 67 Y CB 0.840 39.011 38.460 -0.482 0.000 1.308 67 Y HN 0.081 nan 8.280 nan 0.000 0.456 68 C N 3.519 122.855 119.300 0.061 0.000 2.832 68 C HA 0.443 4.904 4.460 0.001 0.000 0.383 68 C C -1.359 173.690 174.990 0.099 0.000 1.046 68 C CA -0.652 58.434 59.018 0.114 0.000 1.242 68 C CB 0.619 28.472 27.740 0.188 0.000 1.693 68 C HN 0.966 nan 8.230 nan 0.000 0.497 69 N N 3.979 122.757 118.700 0.130 0.000 2.442 69 N HA 0.263 5.003 4.740 0.001 0.000 0.265 69 N C 0.625 176.207 175.510 0.120 0.000 1.138 69 N CA 0.093 53.200 53.050 0.094 0.000 0.956 69 N CB 0.666 39.217 38.487 0.106 0.000 1.067 69 N HN 0.844 nan 8.380 nan 0.000 0.474 70 I N 0.600 121.235 120.570 0.108 0.000 3.927 70 I HA 0.199 4.370 4.170 0.001 0.000 0.332 70 I C 1.135 177.384 176.117 0.220 0.000 1.485 70 I CA -0.462 60.969 61.300 0.219 0.000 1.131 70 I CB 0.206 38.269 38.000 0.106 0.000 1.092 70 I HN 0.152 nan 8.210 nan 0.000 0.410 71 S N 1.804 117.578 115.700 0.124 0.000 2.392 71 S HA -0.204 4.266 4.470 0.001 0.000 0.232 71 S C 1.333 175.960 174.600 0.046 0.000 1.041 71 S CA 2.124 60.372 58.200 0.080 0.000 1.026 71 S CB -0.362 62.870 63.200 0.053 0.000 0.845 71 S HN 0.588 nan 8.310 nan 0.000 0.465 72 D N 0.185 120.583 120.400 -0.003 0.000 2.371 72 D HA -0.022 4.618 4.640 0.001 0.000 0.221 72 D C 0.888 177.006 176.300 -0.304 0.000 0.986 72 D CA 0.733 54.636 54.000 -0.162 0.000 0.899 72 D CB -0.144 40.499 40.800 -0.261 0.000 0.902 72 D HN 0.591 nan 8.370 nan 0.000 0.530 73 H N -0.838 118.260 119.070 0.047 0.000 2.528 73 H HA 0.223 4.779 4.556 0.001 0.000 0.282 73 H C -0.010 175.353 175.328 0.057 0.000 1.097 73 H CA -0.135 55.944 56.048 0.051 0.000 1.121 73 H CB 1.001 30.799 29.762 0.059 0.000 1.590 73 H HN -0.096 nan 8.280 nan 0.000 0.553 74 V N 1.377 121.366 119.914 0.126 0.000 2.432 74 V HA 0.240 4.360 4.120 0.001 0.000 0.275 74 V C 1.222 177.365 176.094 0.081 0.000 1.043 74 V CA -0.121 62.246 62.300 0.113 0.000 0.925 74 V CB 1.547 33.431 31.823 0.102 0.000 0.985 74 V HN 0.453 nan 8.190 nan 0.000 0.466 75 G N 3.252 112.103 108.800 0.085 0.000 2.908 75 G HA2 0.012 3.972 3.960 0.001 0.000 0.188 75 G HA3 0.012 3.972 3.960 0.001 0.000 0.188 75 G C 0.099 175.041 174.900 0.071 0.000 1.903 75 G CA 0.110 45.253 45.100 0.071 0.000 0.883 75 G HN 0.650 nan 8.290 nan 0.000 0.515 76 D N 0.874 121.322 120.400 0.080 0.000 2.264 76 D HA 0.250 4.890 4.640 0.001 0.000 0.250 76 D C -1.243 175.109 176.300 0.086 0.000 1.113 76 D CA -2.208 51.845 54.000 0.087 0.000 0.871 76 D CB 1.846 42.704 40.800 0.096 0.000 1.167 76 D HN -0.061 nan 8.370 nan 0.000 0.447 77 P HA -0.091 nan 4.420 nan 0.000 0.221 77 P C 0.953 178.285 177.300 0.053 0.000 1.145 77 P CA 0.679 63.816 63.100 0.063 0.000 0.795 77 P CB 0.373 32.118 31.700 0.075 0.000 0.775 78 S N -1.291 114.478 115.700 0.115 0.000 2.501 78 S HA 0.028 4.498 4.470 0.001 0.000 0.220 78 S C 0.915 175.610 174.600 0.157 0.000 0.997 78 S CA 0.044 58.362 58.200 0.197 0.000 0.919 78 S CB -0.610 62.725 63.200 0.225 0.000 0.778 78 S HN 0.233 nan 8.310 nan 0.000 0.523 79 N N 1.492 120.251 118.700 0.099 0.000 2.514 79 N HA 0.258 4.999 4.740 0.001 0.000 0.277 79 N C -0.496 175.014 175.510 -0.001 0.000 1.126 79 N CA 0.136 53.241 53.050 0.092 0.000 0.978 79 N CB 0.871 39.447 38.487 0.149 0.000 1.106 79 N HN -0.018 nan 8.380 nan 0.000 0.461 80 S N 1.104 116.767 115.700 -0.062 0.000 2.585 80 S HA 0.474 4.944 4.470 0.001 0.000 0.273 80 S C -0.356 174.073 174.600 -0.285 0.000 1.339 80 S CA -0.380 57.643 58.200 -0.295 0.000 1.028 80 S CB 0.044 62.949 63.200 -0.491 0.000 0.906 80 S HN 0.445 nan 8.310 nan 0.000 0.528 81 L N -0.993 119.947 121.223 -0.471 0.000 2.479 81 L HA 0.793 5.133 4.340 0.001 0.000 0.255 81 L C -1.560 175.072 176.870 -0.397 0.000 1.026 81 L CA -0.906 53.812 54.840 -0.204 0.000 0.842 81 L CB 1.131 43.217 42.059 0.045 0.000 1.444 81 L HN 0.631 nan 8.230 nan 0.000 0.409 82 W N 0.663 122.001 121.300 0.065 0.000 2.936 82 W HA 0.820 5.480 4.660 0.001 0.000 0.338 82 W C -1.405 175.248 176.519 0.223 0.000 1.121 82 W CA -0.902 56.522 57.345 0.131 0.000 1.209 82 W CB 2.453 31.985 29.460 0.121 0.000 1.420 82 W HN 0.387 nan 8.180 nan 0.000 0.516 83 V N 2.370 122.554 119.914 0.451 0.000 2.823 83 V HA 0.619 4.739 4.120 0.001 0.000 0.312 83 V C -0.341 175.878 176.094 0.208 0.000 1.072 83 V CA -1.039 61.457 62.300 0.328 0.000 0.937 83 V CB 2.491 34.385 31.823 0.118 0.000 1.013 83 V HN 0.615 nan 8.190 nan 0.000 0.430 84 R N 1.962 122.454 120.500 -0.013 0.000 2.698 84 R HA 0.917 5.257 4.340 0.001 0.000 0.275 84 R C -2.222 173.968 176.300 -0.183 0.000 1.001 84 R CA -0.750 55.222 56.100 -0.215 0.000 0.896 84 R CB 2.198 32.094 30.300 -0.674 0.000 1.218 84 R HN 0.351 nan 8.270 nan 0.000 0.462 85 V N 2.072 121.896 119.914 -0.150 0.000 2.656 85 V HA 0.533 4.653 4.120 0.001 0.000 0.307 85 V C -0.675 175.317 176.094 -0.170 0.000 1.051 85 V CA -0.815 61.301 62.300 -0.305 0.000 0.893 85 V CB 1.728 33.096 31.823 -0.759 0.000 0.999 85 V HN 0.932 nan 8.190 nan 0.000 0.426 86 K N 2.971 123.249 120.400 -0.203 0.000 2.435 86 K HA 0.970 5.290 4.320 0.001 0.000 0.251 86 K C -0.806 175.690 176.600 -0.175 0.000 0.954 86 K CA -0.735 55.391 56.287 -0.268 0.000 0.820 86 K CB 2.730 34.858 32.500 -0.619 0.000 1.292 86 K HN 0.749 nan 8.250 nan 0.000 0.436 87 A N 1.444 124.165 122.820 -0.164 0.000 2.311 87 A HA 0.762 5.082 4.320 0.001 0.000 0.334 87 A C -0.906 176.501 177.584 -0.295 0.000 1.139 87 A CA -0.858 50.999 52.037 -0.298 0.000 0.830 87 A CB 1.279 20.044 19.000 -0.391 0.000 1.234 87 A HN 0.863 nan 8.150 nan 0.000 0.483 88 R N -0.097 120.183 120.500 -0.366 0.000 2.698 88 R HA 0.645 4.985 4.340 0.001 0.000 0.275 88 R C -2.349 173.814 176.300 -0.229 0.000 1.001 88 R CA -0.394 55.555 56.100 -0.252 0.000 0.896 88 R CB 2.100 32.264 30.300 -0.227 0.000 1.218 88 R HN 0.501 nan 8.270 nan 0.000 0.462 89 V N 4.947 124.772 119.914 -0.148 0.000 2.380 89 V HA 0.415 4.536 4.120 0.001 0.000 0.268 89 V C 0.983 177.025 176.094 -0.087 0.000 1.008 89 V CA 0.312 62.547 62.300 -0.108 0.000 0.823 89 V CB 0.496 32.278 31.823 -0.068 0.000 1.053 89 V HN 1.141 nan 8.190 nan 0.000 0.446 90 G N 4.363 113.109 108.800 -0.090 0.000 3.581 90 G HA2 -0.391 3.569 3.960 0.001 0.000 0.336 90 G HA3 -0.391 3.569 3.960 0.001 0.000 0.336 90 G C 0.786 175.644 174.900 -0.071 0.000 1.259 90 G CA 1.371 46.428 45.100 -0.072 0.000 1.001 90 G HN 0.567 nan 8.290 nan 0.000 0.662 91 Q N 0.121 119.884 119.800 -0.062 0.000 2.350 91 Q HA 0.211 4.552 4.340 0.001 0.000 0.225 91 Q C 0.550 176.510 176.000 -0.066 0.000 0.878 91 Q CA 0.047 55.815 55.803 -0.059 0.000 0.935 91 Q CB 0.597 29.308 28.738 -0.045 0.000 1.099 91 Q HN 0.379 nan 8.270 nan 0.000 0.527 92 K N 2.220 122.579 120.400 -0.067 0.000 2.285 92 K HA 0.227 4.547 4.320 0.001 0.000 0.286 92 K C -0.607 175.936 176.600 -0.094 0.000 1.072 92 K CA 0.122 56.367 56.287 -0.069 0.000 0.913 92 K CB 0.964 33.433 32.500 -0.051 0.000 1.067 92 K HN 0.140 nan 8.250 nan 0.000 0.479 93 E N 1.226 121.359 120.200 -0.112 0.000 2.202 93 E HA 0.142 4.493 4.350 0.001 0.000 0.272 93 E C 0.004 176.515 176.600 -0.148 0.000 0.951 93 E CA -0.593 55.712 56.400 -0.157 0.000 0.813 93 E CB 1.616 31.193 29.700 -0.204 0.000 1.151 93 E HN 0.589 nan 8.360 nan 0.000 0.398 94 S N 0.964 116.571 115.700 -0.155 0.000 2.652 94 S HA 0.572 5.042 4.470 0.001 0.000 0.267 94 S C 0.303 174.784 174.600 -0.198 0.000 1.201 94 S CA -0.802 57.332 58.200 -0.110 0.000 0.996 94 S CB 0.940 64.127 63.200 -0.022 0.000 1.054 94 S HN 0.586 nan 8.310 nan 0.000 0.561 95 A N -0.107 122.637 122.820 -0.127 0.000 2.313 95 A HA 0.534 4.855 4.320 0.001 0.000 0.261 95 A C -0.765 176.722 177.584 -0.161 0.000 1.090 95 A CA -0.528 51.433 52.037 -0.128 0.000 0.807 95 A CB -0.423 18.557 19.000 -0.033 0.000 1.055 95 A HN 0.723 nan 8.150 nan 0.000 0.492 96 Y N 0.110 120.346 120.300 -0.106 0.000 2.319 96 Y HA 0.404 4.955 4.550 0.001 0.000 0.328 96 Y C 0.916 176.750 175.900 -0.109 0.000 1.133 96 Y CA 0.692 58.700 58.100 -0.154 0.000 1.265 96 Y CB 0.907 39.220 38.460 -0.245 0.000 1.218 96 Y HN 0.743 nan 8.280 nan 0.000 0.508 97 A N 4.296 127.155 122.820 0.064 0.000 2.301 97 A HA 0.596 4.917 4.320 0.001 0.000 0.312 97 A C -0.457 177.145 177.584 0.030 0.000 1.182 97 A CA -0.791 51.273 52.037 0.045 0.000 0.826 97 A CB 0.549 19.572 19.000 0.037 0.000 1.134 97 A HN 0.744 nan 8.150 nan 0.000 0.501 98 K N 1.187 121.620 120.400 0.055 0.000 2.203 98 K HA 0.536 4.857 4.320 0.001 0.000 0.251 98 K C 0.345 177.022 176.600 0.129 0.000 0.944 98 K CA -0.270 56.065 56.287 0.079 0.000 0.829 98 K CB 1.323 33.881 32.500 0.097 0.000 1.125 98 K HN 0.830 nan 8.250 nan 0.000 0.430 99 S N 1.828 117.632 115.700 0.172 0.000 2.669 99 S HA 0.349 4.819 4.470 0.001 0.000 0.270 99 S C -0.144 174.594 174.600 0.230 0.000 1.225 99 S CA -0.748 57.555 58.200 0.172 0.000 0.991 99 S CB 0.921 64.209 63.200 0.145 0.000 0.987 99 S HN 0.528 nan 8.310 nan 0.000 0.552 100 E N 0.867 121.172 120.200 0.174 0.000 2.342 100 E HA 0.186 4.536 4.350 0.001 0.000 0.257 100 E C 0.135 176.792 176.600 0.096 0.000 1.150 100 E CA -0.546 55.957 56.400 0.172 0.000 0.926 100 E CB 0.278 30.045 29.700 0.112 0.000 1.074 100 E HN 0.826 nan 8.360 nan 0.000 0.449 101 E N 0.777 120.981 120.200 0.006 0.000 2.452 101 E HA 0.030 4.381 4.350 0.001 0.000 0.261 101 E C -1.173 175.270 176.600 -0.263 0.000 0.987 101 E CA 0.145 56.272 56.400 -0.456 0.000 0.926 101 E CB 0.319 29.860 29.700 -0.267 0.000 0.934 101 E HN 0.257 nan 8.360 nan 0.000 0.452 102 F N 2.886 122.526 119.950 -0.517 0.000 2.556 102 F HA 0.594 5.121 4.527 0.001 0.000 0.314 102 F C -1.295 174.292 175.800 -0.355 0.000 1.106 102 F CA -0.527 57.274 58.000 -0.331 0.000 0.911 102 F CB 1.797 40.672 39.000 -0.208 0.000 1.190 102 F HN 0.449 nan 8.300 nan 0.000 0.448 103 A N 5.237 127.443 122.820 -1.023 0.000 2.359 103 A HA 0.575 4.895 4.320 0.001 0.000 0.303 103 A C 0.074 177.038 177.584 -1.033 0.000 1.066 103 A CA -0.554 51.016 52.037 -0.779 0.000 0.730 103 A CB 1.138 19.724 19.000 -0.690 0.000 1.211 103 A HN 0.744 nan 8.150 nan 0.000 0.439 104 V N 1.499 121.066 119.914 -0.578 0.000 2.282 104 V HA -0.305 3.815 4.120 0.001 0.000 0.249 104 V C 2.550 178.462 176.094 -0.303 0.000 1.057 104 V CA 2.801 64.901 62.300 -0.334 0.000 1.032 104 V CB -0.797 31.025 31.823 -0.001 0.000 0.645 104 V HN 1.036 nan 8.190 nan 0.000 0.447 105 c N -0.313 118.144 118.600 -0.237 0.000 2.425 105 c HA -0.127 4.444 4.570 0.001 0.000 0.277 105 c C 3.028 176.962 174.090 -0.261 0.000 1.280 105 c CA 1.626 57.883 56.329 -0.119 0.000 1.744 105 c CB -1.005 41.557 42.510 0.086 0.000 1.989 105 c HN 0.590 nan 8.230 nan 0.000 0.491 106 R N -0.109 119.971 120.500 -0.699 0.000 2.080 106 R HA -0.032 4.309 4.340 0.001 0.000 0.222 106 R C 1.382 177.336 176.300 -0.576 0.000 1.107 106 R CA 1.632 57.182 56.100 -0.917 0.000 0.980 106 R CB -0.210 29.002 30.300 -1.813 0.000 0.879 106 R HN 0.497 nan 8.270 nan 0.000 0.439 107 D N -0.551 119.472 120.400 -0.627 0.000 2.392 107 D HA 0.100 4.741 4.640 0.001 0.000 0.206 107 D C 0.632 176.825 176.300 -0.179 0.000 1.046 107 D CA 0.456 54.195 54.000 -0.434 0.000 0.865 107 D CB 0.645 41.066 40.800 -0.633 0.000 0.969 107 D HN 0.305 nan 8.370 nan 0.000 0.509 108 G N 0.350 109.055 108.800 -0.158 0.000 2.535 108 G HA2 0.398 4.359 3.960 0.001 0.000 0.303 108 G HA3 0.398 4.359 3.960 0.001 0.000 0.303 108 G C -0.412 174.513 174.900 0.041 0.000 1.237 108 G CA -0.202 44.926 45.100 0.047 0.000 0.986 108 G HN -0.131 nan 8.290 nan 0.000 0.494 109 K N -0.638 119.823 120.400 0.102 0.000 2.316 109 K HA 0.552 4.873 4.320 0.001 0.000 0.251 109 K C -0.758 175.857 176.600 0.026 0.000 0.934 109 K CA -0.724 55.631 56.287 0.114 0.000 0.802 109 K CB 1.287 33.914 32.500 0.211 0.000 1.171 109 K HN 0.183 nan 8.250 nan 0.000 0.426 110 I N 2.692 123.262 120.570 0.000 0.000 2.493 110 I HA 0.422 4.593 4.170 0.001 0.000 0.298 110 I C 1.067 177.145 176.117 -0.065 0.000 0.998 110 I CA -0.764 60.470 61.300 -0.110 0.000 1.137 110 I CB 1.294 39.308 38.000 0.023 0.000 1.310 110 I HN 0.791 nan 8.210 nan 0.000 0.445 111 G N 5.607 114.285 108.800 -0.204 0.000 2.683 111 G HA2 0.395 4.356 3.960 0.001 0.000 0.260 111 G HA3 0.395 4.356 3.960 0.001 0.000 0.260 111 G C -2.549 172.417 174.900 0.109 0.000 1.238 111 G CA -0.582 44.512 45.100 -0.010 0.000 0.934 111 G HN 0.407 nan 8.290 nan 0.000 0.534 112 P HA 0.284 nan 4.420 nan 0.000 0.276 112 P C -2.531 174.884 177.300 0.193 0.000 1.244 112 P CA -1.382 61.822 63.100 0.174 0.000 0.801 112 P CB 1.150 32.940 31.700 0.150 0.000 1.006 113 P HA 0.262 nan 4.420 nan 0.000 0.276 113 P C -0.693 176.697 177.300 0.150 0.000 1.261 113 P CA -0.242 62.991 63.100 0.222 0.000 0.800 113 P CB 0.871 32.689 31.700 0.196 0.000 1.066 114 K N 0.919 121.414 120.400 0.157 0.000 2.274 114 K HA 0.532 4.852 4.320 0.001 0.000 0.262 114 K C -0.416 176.286 176.600 0.171 0.000 0.961 114 K CA -0.663 55.706 56.287 0.137 0.000 0.833 114 K CB 1.217 33.776 32.500 0.098 0.000 1.102 114 K HN 0.380 nan 8.250 nan 0.000 0.436 115 L N 1.924 123.217 121.223 0.115 0.000 2.334 115 L HA 0.486 4.827 4.340 0.001 0.000 0.273 115 L C -0.375 176.564 176.870 0.115 0.000 1.013 115 L CA -0.743 54.158 54.840 0.102 0.000 0.816 115 L CB 1.628 43.716 42.059 0.049 0.000 1.278 115 L HN 0.604 nan 8.230 nan 0.000 0.431 116 D N 2.357 122.833 120.400 0.126 0.000 2.780 116 D HA 0.591 5.232 4.640 0.001 0.000 0.242 116 D C -0.904 175.429 176.300 0.055 0.000 1.135 116 D CA -0.256 53.805 54.000 0.103 0.000 0.859 116 D CB 3.080 43.980 40.800 0.166 0.000 1.530 116 D HN 0.267 nan 8.370 nan 0.000 0.493 117 I N 2.099 122.692 120.570 0.038 0.000 2.569 117 I HA 0.507 4.678 4.170 0.001 0.000 0.296 117 I C 0.068 176.190 176.117 0.009 0.000 1.028 117 I CA -0.818 60.492 61.300 0.015 0.000 1.082 117 I CB 2.288 40.299 38.000 0.018 0.000 1.264 117 I HN 0.243 nan 8.210 nan 0.000 0.429 118 R N 4.251 124.745 120.500 -0.010 0.000 2.764 118 R HA 0.656 4.996 4.340 0.001 0.000 0.270 118 R C -1.801 174.478 176.300 -0.034 0.000 1.014 118 R CA -1.107 54.987 56.100 -0.010 0.000 0.904 118 R CB 2.331 32.630 30.300 -0.001 0.000 1.236 118 R HN 0.600 nan 8.270 nan 0.000 0.466 119 K N 1.255 121.638 120.400 -0.029 0.000 2.259 119 K HA 0.492 4.812 4.320 0.001 0.000 0.249 119 K C -1.048 175.530 176.600 -0.036 0.000 0.942 119 K CA -0.845 55.412 56.287 -0.050 0.000 0.816 119 K CB 2.599 35.068 32.500 -0.052 0.000 1.155 119 K HN 0.715 nan 8.250 nan 0.000 0.428 120 E N 1.162 121.331 120.200 -0.052 0.000 2.447 120 E HA 0.117 4.467 4.350 0.001 0.000 0.251 120 E C 0.189 176.767 176.600 -0.038 0.000 0.910 120 E CA -0.873 55.504 56.400 -0.038 0.000 0.841 120 E CB 1.435 31.109 29.700 -0.043 0.000 1.403 120 E HN 0.689 nan 8.360 nan 0.000 0.400 121 E N 0.826 121.010 120.200 -0.027 0.000 2.026 121 E HA -0.255 4.095 4.350 0.001 0.000 0.206 121 E C 0.829 177.411 176.600 -0.030 0.000 1.028 121 E CA 1.731 58.120 56.400 -0.019 0.000 0.845 121 E CB -0.012 29.679 29.700 -0.015 0.000 0.772 121 E HN 0.180 nan 8.360 nan 0.000 0.462 122 K N 0.065 120.440 120.400 -0.042 0.000 2.438 122 K HA 0.119 4.440 4.320 0.001 0.000 0.205 122 K C -0.149 176.402 176.600 -0.083 0.000 1.033 122 K CA -0.127 56.130 56.287 -0.049 0.000 1.089 122 K CB 0.833 33.313 32.500 -0.032 0.000 0.857 122 K HN 0.198 nan 8.250 nan 0.000 0.522 123 Q N -0.460 119.278 119.800 -0.103 0.000 2.534 123 Q HA 0.473 4.813 4.340 0.001 0.000 0.290 123 Q C -1.245 174.657 176.000 -0.163 0.000 0.991 123 Q CA -0.975 54.742 55.803 -0.143 0.000 0.783 123 Q CB 1.387 30.056 28.738 -0.115 0.000 1.470 123 Q HN -0.049 nan 8.270 nan 0.000 0.406 124 I N 1.577 122.024 120.570 -0.204 0.000 2.441 124 I HA 0.392 4.562 4.170 0.001 0.000 0.295 124 I C -0.630 175.409 176.117 -0.131 0.000 0.994 124 I CA -1.081 60.111 61.300 -0.180 0.000 1.144 124 I CB 1.857 39.704 38.000 -0.255 0.000 1.314 124 I HN 0.539 nan 8.210 nan 0.000 0.445 125 M N 7.165 126.708 119.600 -0.095 0.000 2.268 125 M HA 0.514 4.995 4.480 0.001 0.000 0.344 125 M C -0.707 175.551 176.300 -0.070 0.000 1.106 125 M CA -0.449 54.801 55.300 -0.084 0.000 1.010 125 M CB 1.213 33.773 32.600 -0.067 0.000 1.649 125 M HN 0.319 nan 8.290 nan 0.000 0.443 126 I N 2.755 123.276 120.570 -0.082 0.000 2.436 126 I HA 0.296 4.467 4.170 0.001 0.000 0.289 126 I C -0.539 175.510 176.117 -0.114 0.000 1.010 126 I CA -0.500 60.757 61.300 -0.072 0.000 1.098 126 I CB 1.987 39.949 38.000 -0.064 0.000 1.266 126 I HN 0.472 nan 8.210 nan 0.000 0.434 127 D N 7.680 128.015 120.400 -0.109 0.000 2.303 127 D HA 0.473 5.114 4.640 0.001 0.000 0.236 127 D C -0.344 175.780 176.300 -0.294 0.000 1.068 127 D CA -0.050 53.805 54.000 -0.242 0.000 0.830 127 D CB 2.177 42.862 40.800 -0.192 0.000 1.109 127 D HN 0.278 nan 8.370 nan 0.000 0.496 128 I N 2.829 123.123 120.570 -0.459 0.000 2.359 128 I HA 0.229 4.399 4.170 0.001 0.000 0.284 128 I C -0.319 175.443 176.117 -0.592 0.000 1.018 128 I CA -0.697 60.331 61.300 -0.453 0.000 1.173 128 I CB 0.486 38.104 38.000 -0.637 0.000 1.326 128 I HN 0.068 nan 8.210 nan 0.000 0.462 129 F N 4.750 124.561 119.950 -0.231 0.000 2.420 129 F HA 0.289 4.816 4.527 0.001 0.000 0.352 129 F C 1.176 176.930 175.800 -0.077 0.000 1.108 129 F CA -0.414 57.467 58.000 -0.198 0.000 1.162 129 F CB 0.282 39.235 39.000 -0.079 0.000 1.118 129 F HN 0.386 nan 8.300 nan 0.000 0.510 130 H N 2.837 122.060 119.070 0.255 0.000 2.948 130 H HA 0.060 4.616 4.556 0.001 0.000 0.351 130 H C -2.093 173.448 175.328 0.355 0.000 1.079 130 H CA -1.697 54.557 56.048 0.343 0.000 1.407 130 H CB -0.130 29.821 29.762 0.315 0.000 1.373 130 H HN 0.274 nan 8.280 nan 0.000 0.605 131 P HA -0.055 nan 4.420 nan 0.000 0.264 131 P C 0.673 178.131 177.300 0.264 0.000 1.183 131 P CA 0.291 63.601 63.100 0.350 0.000 0.763 131 P CB 0.567 32.471 31.700 0.340 0.000 0.807 132 S N 2.096 117.878 115.700 0.136 0.000 2.392 132 S HA -0.206 4.264 4.470 0.001 0.000 0.232 132 S C 1.829 176.432 174.600 0.006 0.000 1.041 132 S CA 1.804 60.053 58.200 0.081 0.000 1.026 132 S CB -1.341 61.881 63.200 0.037 0.000 0.845 132 S HN 0.587 nan 8.310 nan 0.000 0.465 133 V N -1.168 118.663 119.914 -0.140 0.000 2.568 133 V HA -0.111 4.009 4.120 0.001 0.000 0.253 133 V C 1.541 177.457 176.094 -0.296 0.000 1.072 133 V CA 1.532 63.658 62.300 -0.290 0.000 1.084 133 V CB -1.275 30.231 31.823 -0.527 0.000 0.676 133 V HN 0.410 nan 8.190 nan 0.000 0.469 134 F N 0.083 120.076 119.950 0.071 0.000 2.732 134 F HA 0.510 5.037 4.527 0.001 0.000 0.303 134 F C 0.787 176.638 175.800 0.084 0.000 1.110 134 F CA -0.163 57.878 58.000 0.069 0.000 1.355 134 F CB -0.140 38.893 39.000 0.055 0.000 1.081 134 F HN -0.000 nan 8.300 nan 0.000 0.565 148 T N -1.109 113.514 114.554 0.115 0.000 2.916 148 T HA 0.355 4.706 4.350 0.001 0.000 0.292 148 T C 1.141 175.977 174.700 0.228 0.000 1.064 148 T CA -0.026 62.164 62.100 0.151 0.000 1.011 148 T CB 1.682 70.646 68.868 0.160 0.000 1.152 148 T HN 0.236 nan 8.240 nan 0.000 0.510 149 T N -0.545 114.142 114.554 0.221 0.000 3.148 149 T HA 0.103 4.454 4.350 0.001 0.000 0.253 149 T C 0.997 175.814 174.700 0.193 0.000 1.134 149 T CA -0.131 62.144 62.100 0.292 0.000 1.051 149 T CB -0.980 67.989 68.868 0.168 0.000 0.959 149 T HN 0.496 nan 8.240 nan 0.000 0.525 150 c N 3.746 122.475 118.600 0.214 0.000 2.158 150 c HA 0.690 5.261 4.570 0.001 0.000 0.350 150 c C -0.671 173.553 174.090 0.222 0.000 1.064 150 c CA -1.245 55.190 56.329 0.177 0.000 1.507 150 c CB -2.585 40.065 42.510 0.233 0.000 1.934 150 c HN 0.654 nan 8.230 nan 0.000 0.479 151 Y N 2.158 122.445 120.300 -0.023 0.000 2.670 151 Y HA 0.697 5.248 4.550 0.001 0.000 0.334 151 Y C -0.879 174.781 175.900 -0.399 0.000 1.185 151 Y CA -1.913 55.974 58.100 -0.355 0.000 1.053 151 Y CB 0.354 38.645 38.460 -0.283 0.000 1.298 151 Y HN 0.244 nan 8.280 nan 0.000 0.459 152 I N 3.304 123.575 120.570 -0.498 0.000 2.396 152 I HA 0.314 4.484 4.170 0.001 0.000 0.289 152 I C 1.315 177.280 176.117 -0.253 0.000 1.056 152 I CA -0.037 60.995 61.300 -0.447 0.000 1.365 152 I CB 1.194 38.834 38.000 -0.600 0.000 1.407 152 I HN 0.777 nan 8.210 nan 0.000 0.509 153 R N 5.597 125.928 120.500 -0.281 0.000 2.140 153 R HA 0.170 4.511 4.340 0.001 0.000 0.213 153 R C 0.057 176.279 176.300 -0.130 0.000 1.059 153 R CA 0.677 56.685 56.100 -0.153 0.000 1.000 153 R CB 0.715 30.914 30.300 -0.168 0.000 0.910 153 R HN 0.509 nan 8.270 nan 0.000 0.455 154 V N -0.553 119.243 119.914 -0.197 0.000 3.012 154 V HA 0.416 4.536 4.120 0.001 0.000 0.307 154 V C -2.149 173.807 176.094 -0.229 0.000 1.166 154 V CA -0.992 61.222 62.300 -0.142 0.000 0.974 154 V CB 2.030 33.820 31.823 -0.054 0.000 1.040 154 V HN 0.042 nan 8.190 nan 0.000 0.428 155 Y N 3.831 124.142 120.300 0.019 0.000 2.335 155 Y HA 0.598 5.149 4.550 0.001 0.000 0.338 155 Y C 0.447 176.344 175.900 -0.006 0.000 0.977 155 Y CA -0.744 57.373 58.100 0.028 0.000 1.114 155 Y CB 1.784 40.266 38.460 0.036 0.000 1.182 155 Y HN 0.684 nan 8.280 nan 0.000 0.463 156 N N 2.807 121.589 118.700 0.137 0.000 2.419 156 N HA 0.339 5.079 4.740 0.001 0.000 0.264 156 N C -1.173 174.249 175.510 -0.146 0.000 1.031 156 N CA -0.266 52.739 53.050 -0.074 0.000 0.951 156 N CB 1.730 40.143 38.487 -0.124 0.000 1.101 156 N HN 0.244 nan 8.380 nan 0.000 0.488 157 V N 3.760 123.557 119.914 -0.195 0.000 2.384 157 V HA 0.315 4.435 4.120 0.001 0.000 0.287 157 V C -0.794 175.172 176.094 -0.214 0.000 1.020 157 V CA -0.717 61.535 62.300 -0.080 0.000 0.850 157 V CB 0.217 32.087 31.823 0.078 0.000 0.987 157 V HN 0.452 nan 8.190 nan 0.000 0.436 158 Y N 3.614 123.962 120.300 0.080 0.000 2.353 158 Y HA 0.616 5.166 4.550 0.001 0.000 0.340 158 Y C 0.115 176.048 175.900 0.055 0.000 0.972 158 Y CA -0.749 57.374 58.100 0.039 0.000 1.157 158 Y CB 1.628 40.106 38.460 0.031 0.000 1.157 158 Y HN 0.369 nan 8.280 nan 0.000 0.495 159 V N 4.973 124.975 119.914 0.148 0.000 2.555 159 V HA 0.561 4.681 4.120 0.001 0.000 0.302 159 V C -0.263 175.881 176.094 0.083 0.000 1.038 159 V CA -1.219 61.170 62.300 0.148 0.000 0.887 159 V CB 1.872 33.828 31.823 0.222 0.000 0.991 159 V HN 0.690 nan 8.190 nan 0.000 0.434 160 R N 5.469 126.002 120.500 0.056 0.000 2.494 160 R HA 0.727 5.067 4.340 0.001 0.000 0.305 160 R C -0.916 175.317 176.300 -0.111 0.000 0.959 160 R CA -0.661 55.428 56.100 -0.017 0.000 0.864 160 R CB 2.030 32.320 30.300 -0.016 0.000 1.159 160 R HN 0.736 nan 8.270 nan 0.000 0.446 161 M N 1.976 121.449 119.600 -0.211 0.000 2.151 161 M HA 0.365 4.845 4.480 0.001 0.000 0.290 161 M C -0.541 175.566 176.300 -0.322 0.000 0.965 161 M CA -0.715 54.283 55.300 -0.504 0.000 0.930 161 M CB 1.105 33.231 32.600 -0.791 0.000 1.560 161 M HN 0.539 nan 8.290 nan 0.000 0.438 162 N N 3.087 121.616 118.700 -0.286 0.000 1.188 162 N HA -0.226 4.515 4.740 0.001 0.000 0.128 162 N C 0.902 176.345 175.510 -0.110 0.000 0.759 162 N CA 3.009 55.962 53.050 -0.162 0.000 0.905 162 N CB -1.368 37.034 38.487 -0.141 0.000 1.156 162 N HN 1.071 nan 8.380 nan 0.000 0.553 163 G N -1.144 107.607 108.800 -0.081 0.000 3.141 163 G HA2 0.342 4.302 3.960 0.001 0.000 0.218 163 G HA3 0.342 4.302 3.960 0.001 0.000 0.218 163 G C -0.277 174.592 174.900 -0.053 0.000 1.170 163 G CA 0.623 45.689 45.100 -0.058 0.000 0.769 163 G HN 0.428 nan 8.290 nan 0.000 0.546 164 S N 0.128 115.788 115.700 -0.067 0.000 2.690 164 S HA 0.632 5.102 4.470 0.001 0.000 0.291 164 S C -0.545 174.025 174.600 -0.050 0.000 1.138 164 S CA -0.716 57.453 58.200 -0.052 0.000 1.013 164 S CB 1.732 64.901 63.200 -0.051 0.000 1.053 164 S HN 0.430 nan 8.310 nan 0.000 0.539 165 E N 0.412 120.591 120.200 -0.036 0.000 2.331 165 E HA 0.685 5.035 4.350 0.001 0.000 0.275 165 E C -1.162 175.407 176.600 -0.052 0.000 0.895 165 E CA -0.622 55.762 56.400 -0.026 0.000 0.753 165 E CB 2.625 32.324 29.700 -0.002 0.000 1.216 165 E HN 0.524 nan 8.360 nan 0.000 0.434 166 I N 0.624 121.139 120.570 -0.091 0.000 3.006 166 I HA 0.261 4.432 4.170 0.001 0.000 0.306 166 I C -1.884 174.040 176.117 -0.323 0.000 1.250 166 I CA -0.529 60.635 61.300 -0.227 0.000 0.996 166 I CB 2.555 40.365 38.000 -0.316 0.000 1.261 166 I HN 0.593 nan 8.210 nan 0.000 0.442 167 Q N 4.107 123.659 119.800 -0.414 0.000 2.353 167 Q HA 0.496 4.837 4.340 0.001 0.000 0.268 167 Q C -2.206 173.489 176.000 -0.507 0.000 1.045 167 Q CA -0.542 55.016 55.803 -0.408 0.000 0.811 167 Q CB 1.952 30.524 28.738 -0.277 0.000 1.305 167 Q HN 0.632 nan 8.270 nan 0.000 0.447 168 Y N 0.966 121.189 120.300 -0.128 0.000 2.598 168 Y HA 0.549 5.100 4.550 0.001 0.000 0.340 168 Y C -0.507 175.336 175.900 -0.095 0.000 1.038 168 Y CA -0.911 57.140 58.100 -0.081 0.000 1.100 168 Y CB 2.051 40.482 38.460 -0.047 0.000 1.281 168 Y HN 0.431 nan 8.280 nan 0.000 0.488 169 K N 2.086 122.560 120.400 0.123 0.000 2.397 169 K HA 0.625 4.946 4.320 0.001 0.000 0.253 169 K C -1.565 175.078 176.600 0.071 0.000 0.932 169 K CA -0.529 55.794 56.287 0.060 0.000 0.795 169 K CB 2.205 34.721 32.500 0.027 0.000 1.159 169 K HN 0.518 nan 8.250 nan 0.000 0.424 170 I N 4.220 124.844 120.570 0.090 0.000 2.362 170 I HA 0.272 4.443 4.170 0.001 0.000 0.289 170 I C -0.414 175.748 176.117 0.074 0.000 0.994 170 I CA -0.817 60.535 61.300 0.087 0.000 1.158 170 I CB 1.179 39.259 38.000 0.133 0.000 1.315 170 I HN 0.362 nan 8.210 nan 0.000 0.451 171 L N 6.080 127.326 121.223 0.038 0.000 2.283 171 L HA 0.184 4.524 4.340 0.001 0.000 0.287 171 L C 1.594 178.478 176.870 0.022 0.000 1.073 171 L CA -0.223 54.627 54.840 0.017 0.000 0.822 171 L CB 1.356 43.416 42.059 0.002 0.000 1.186 171 L HN 0.740 nan 8.230 nan 0.000 0.436 172 T N -1.136 113.431 114.554 0.022 0.000 2.995 172 T HA -0.103 4.248 4.350 0.001 0.000 0.269 172 T C 1.331 176.025 174.700 -0.010 0.000 1.091 172 T CA 0.642 62.761 62.100 0.032 0.000 1.128 172 T CB 0.174 69.060 68.868 0.030 0.000 0.891 172 T HN 0.515 nan 8.240 nan 0.000 0.492 173 Q N 1.365 121.151 119.800 -0.023 0.000 2.200 173 Q HA 0.198 4.538 4.340 0.001 0.000 0.197 173 Q C 1.137 177.110 176.000 -0.045 0.000 0.953 173 Q CA 0.806 56.575 55.803 -0.056 0.000 0.851 173 Q CB -0.014 28.684 28.738 -0.068 0.000 0.938 173 Q HN 0.554 nan 8.270 nan 0.000 0.488 174 K N 1.704 122.085 120.400 -0.031 0.000 3.006 174 K HA 0.186 4.507 4.320 0.001 0.000 0.265 174 K C -0.449 176.138 176.600 -0.021 0.000 1.279 174 K CA 0.164 56.435 56.287 -0.027 0.000 1.229 174 K CB 0.073 32.560 32.500 -0.022 0.000 1.555 174 K HN 0.101 nan 8.250 nan 0.000 0.300 175 E N 0.360 120.547 120.200 -0.022 0.000 2.451 175 E HA 0.017 4.368 4.350 0.001 0.000 0.295 175 E C -0.855 175.732 176.600 -0.021 0.000 0.966 175 E CA -0.323 56.066 56.400 -0.018 0.000 0.808 175 E CB 1.362 31.056 29.700 -0.009 0.000 1.242 175 E HN 0.144 nan 8.360 nan 0.000 0.412 176 D N 1.540 121.925 120.400 -0.024 0.000 2.350 176 D HA -0.104 4.536 4.640 0.001 0.000 0.216 176 D C 0.718 177.001 176.300 -0.029 0.000 0.968 176 D CA 0.787 54.772 54.000 -0.026 0.000 0.894 176 D CB 0.264 41.048 40.800 -0.027 0.000 0.909 176 D HN 0.377 nan 8.370 nan 0.000 0.520 177 D N -0.222 120.161 120.400 -0.029 0.000 2.219 177 D HA -0.066 4.574 4.640 0.001 0.000 0.205 177 D C 0.555 176.833 176.300 -0.036 0.000 0.970 177 D CA 0.553 54.530 54.000 -0.038 0.000 0.851 177 D CB 0.070 40.848 40.800 -0.036 0.000 0.943 177 D HN 0.204 nan 8.370 nan 0.000 0.488 178 c N 1.141 119.737 118.600 -0.007 0.000 2.435 178 c HA 0.596 5.166 4.570 0.001 0.000 0.333 178 c C 0.212 174.319 174.090 0.029 0.000 1.202 178 c CA -0.881 55.463 56.329 0.026 0.000 1.830 178 c CB 1.484 44.051 42.510 0.094 0.000 2.326 178 c HN 0.375 nan 8.230 nan 0.000 0.507 179 D N 0.102 120.542 120.400 0.067 0.000 2.958 179 D HA 0.339 4.979 4.640 0.001 0.000 0.306 179 D C 0.245 176.646 176.300 0.169 0.000 1.226 179 D CA -0.543 53.496 54.000 0.064 0.000 1.032 179 D CB 0.167 40.982 40.800 0.025 0.000 1.400 179 D HN 0.337 nan 8.370 nan 0.000 0.587 180 E N -0.586 119.684 120.200 0.117 0.000 2.268 180 E HA 0.096 4.446 4.350 0.001 0.000 0.195 180 E C 1.387 178.167 176.600 0.298 0.000 0.995 180 E CA 0.957 57.447 56.400 0.151 0.000 0.836 180 E CB -0.295 29.456 29.700 0.084 0.000 0.763 180 E HN 0.476 nan 8.360 nan 0.000 0.491 181 I N -0.286 120.411 120.570 0.212 0.000 3.172 181 I HA 0.033 4.204 4.170 0.001 0.000 0.278 181 I C 0.873 176.900 176.117 -0.151 0.000 1.174 181 I CA 0.205 61.605 61.300 0.166 0.000 1.445 181 I CB 0.217 38.295 38.000 0.131 0.000 1.175 181 I HN 0.027 nan 8.210 nan 0.000 0.447 182 Q N -1.280 118.299 119.800 -0.369 0.000 2.804 182 Q HA 0.452 4.793 4.340 0.001 0.000 0.302 182 Q C -1.810 173.927 176.000 -0.439 0.000 0.885 182 Q CA -0.962 54.384 55.803 -0.761 0.000 0.759 182 Q CB 2.038 30.189 28.738 -0.979 0.000 1.465 182 Q HN -0.012 nan 8.270 nan 0.000 0.432 183 c N 0.262 118.606 118.600 -0.426 0.000 2.529 183 c HA 0.714 5.285 4.570 0.001 0.000 0.329 183 c C -0.880 173.055 174.090 -0.259 0.000 1.194 183 c CA -0.189 56.021 56.329 -0.198 0.000 1.779 183 c CB 1.842 44.312 42.510 -0.067 0.000 2.322 183 c HN 0.806 nan 8.230 nan 0.000 0.500 184 Q N 1.078 120.777 119.800 -0.170 0.000 2.394 184 Q HA 0.855 5.195 4.340 0.001 0.000 0.273 184 Q C -1.378 174.548 176.000 -0.125 0.000 1.089 184 Q CA -0.489 55.217 55.803 -0.163 0.000 0.812 184 Q CB 2.424 31.080 28.738 -0.136 0.000 1.353 184 Q HN 0.550 nan 8.270 nan 0.000 0.438 185 L N 0.653 121.799 121.223 -0.128 0.000 2.455 185 L HA 0.893 5.234 4.340 0.001 0.000 0.264 185 L C -1.855 174.928 176.870 -0.144 0.000 0.968 185 L CA -0.429 54.332 54.840 -0.132 0.000 0.827 185 L CB 2.146 44.127 42.059 -0.130 0.000 1.317 185 L HN 0.711 nan 8.230 nan 0.000 0.407 186 A N 5.983 128.706 122.820 -0.162 0.000 2.288 186 A HA 0.828 5.148 4.320 0.001 0.000 0.320 186 A C -0.838 176.615 177.584 -0.218 0.000 1.217 186 A CA -0.407 51.535 52.037 -0.159 0.000 0.840 186 A CB 0.428 19.352 19.000 -0.127 0.000 1.179 186 A HN 0.673 nan 8.150 nan 0.000 0.504 187 I N 3.823 124.268 120.570 -0.208 0.000 2.433 187 I HA 0.377 4.547 4.170 0.001 0.000 0.292 187 I C -2.326 173.688 176.117 -0.171 0.000 1.001 187 I CA -2.382 58.781 61.300 -0.228 0.000 1.119 187 I CB 2.584 40.495 38.000 -0.148 0.000 1.289 187 I HN 0.418 nan 8.210 nan 0.000 0.438 188 P HA 0.180 nan 4.420 nan 0.000 0.280 188 P C -0.553 176.702 177.300 -0.075 0.000 1.244 188 P CA -0.286 62.767 63.100 -0.079 0.000 0.784 188 P CB 1.050 32.733 31.700 -0.027 0.000 0.913 189 V N 3.188 123.028 119.914 -0.122 0.000 2.546 189 V HA 0.527 4.648 4.120 0.001 0.000 0.284 189 V C 0.729 176.858 176.094 0.058 0.000 1.050 189 V CA 0.537 62.772 62.300 -0.109 0.000 0.981 189 V CB 0.794 32.513 31.823 -0.173 0.000 0.990 189 V HN 0.951 nan 8.190 nan 0.000 0.474 190 S N 2.065 117.872 115.700 0.179 0.000 2.661 190 S HA 0.458 4.929 4.470 0.001 0.000 0.268 190 S C -0.046 174.626 174.600 0.119 0.000 1.162 190 S CA -0.042 58.230 58.200 0.121 0.000 0.817 190 S CB 1.506 64.764 63.200 0.096 0.000 1.141 190 S HN 1.377 nan 8.310 nan 0.000 0.477 191 S N -0.013 115.730 115.700 0.072 0.000 3.473 191 S HA -0.185 4.286 4.470 0.001 0.000 0.339 191 S C 0.747 175.371 174.600 0.041 0.000 1.148 191 S CA 0.893 59.122 58.200 0.048 0.000 0.969 191 S CB -2.630 60.592 63.200 0.038 0.000 0.936 191 S HN 1.647 nan 8.310 nan 0.000 0.530 192 L N -2.497 118.757 121.223 0.053 0.000 4.496 192 L HA -0.233 4.108 4.340 0.001 0.000 0.419 192 L C 0.375 177.266 176.870 0.034 0.000 1.139 192 L CA 0.532 55.398 54.840 0.044 0.000 0.975 192 L CB -1.729 40.347 42.059 0.029 0.000 2.099 192 L HN 0.477 nan 8.230 nan 0.000 0.818 193 N N -0.044 118.682 118.700 0.043 0.000 2.492 193 N HA 0.162 4.902 4.740 0.001 0.000 0.260 193 N C 0.990 176.523 175.510 0.038 0.000 1.215 193 N CA 0.838 53.870 53.050 -0.030 0.000 0.923 193 N CB 1.664 40.055 38.487 -0.160 0.000 1.092 193 N HN 0.228 nan 8.380 nan 0.000 0.448 194 S N 0.925 116.604 115.700 -0.034 0.000 2.554 194 S HA 0.027 4.497 4.470 0.001 0.000 0.227 194 S C 0.167 174.754 174.600 -0.022 0.000 1.050 194 S CA -0.095 58.096 58.200 -0.014 0.000 0.927 194 S CB 0.329 63.497 63.200 -0.053 0.000 0.859 194 S HN 0.670 nan 8.310 nan 0.000 0.494 195 Q N 0.435 120.179 119.800 -0.093 0.000 2.325 195 Q HA 0.408 4.749 4.340 0.001 0.000 0.270 195 Q C -2.154 173.748 176.000 -0.164 0.000 1.020 195 Q CA -0.699 55.065 55.803 -0.064 0.000 0.785 195 Q CB 0.979 29.670 28.738 -0.078 0.000 1.259 195 Q HN 0.441 nan 8.270 nan 0.000 0.452 196 Y N 1.781 122.063 120.300 -0.030 0.000 2.328 196 Y HA 0.433 4.983 4.550 0.001 0.000 0.336 196 Y C -0.463 175.440 175.900 0.006 0.000 0.960 196 Y CA -0.618 57.480 58.100 -0.003 0.000 1.134 196 Y CB 1.649 40.110 38.460 0.002 0.000 1.166 196 Y HN 0.607 nan 8.280 nan 0.000 0.464 197 c N 3.850 122.513 118.600 0.104 0.000 2.379 197 c HA 0.832 5.403 4.570 0.001 0.000 0.323 197 c C -0.395 173.762 174.090 0.111 0.000 1.262 197 c CA -1.059 55.321 56.329 0.085 0.000 1.581 197 c CB 0.457 42.992 42.510 0.041 0.000 2.221 197 c HN 0.577 nan 8.230 nan 0.000 0.497 198 V N 3.495 123.475 119.914 0.110 0.000 2.656 198 V HA 0.837 4.957 4.120 0.001 0.000 0.307 198 V C -0.108 176.058 176.094 0.119 0.000 1.051 198 V CA -0.220 62.156 62.300 0.127 0.000 0.893 198 V CB 1.979 33.870 31.823 0.115 0.000 0.999 198 V HN 1.007 nan 8.190 nan 0.000 0.426 199 S N 2.290 118.088 115.700 0.163 0.000 2.627 199 S HA 1.010 5.480 4.470 0.001 0.000 0.283 199 S C -0.646 174.106 174.600 0.253 0.000 1.127 199 S CA -0.317 57.985 58.200 0.170 0.000 0.863 199 S CB 2.428 65.708 63.200 0.134 0.000 1.121 199 S HN 1.743 nan 8.310 nan 0.000 0.479 200 A N 0.784 123.743 122.820 0.231 0.000 2.606 200 A HA 0.848 5.169 4.320 0.001 0.000 0.293 200 A C -1.231 176.533 177.584 0.300 0.000 1.082 200 A CA -0.809 51.387 52.037 0.264 0.000 0.685 200 A CB 1.558 20.627 19.000 0.114 0.000 1.284 200 A HN 1.102 nan 8.150 nan 0.000 0.408 201 E N 0.850 121.271 120.200 0.369 0.000 2.340 201 E HA 0.648 4.999 4.350 0.001 0.000 0.273 201 E C -0.070 176.746 176.600 0.360 0.000 0.891 201 E CA -0.780 55.822 56.400 0.336 0.000 0.757 201 E CB 1.982 31.854 29.700 0.287 0.000 1.231 201 E HN 0.936 nan 8.360 nan 0.000 0.439 202 G N 0.655 109.615 108.800 0.267 0.000 2.451 202 G HA2 0.497 4.458 3.960 0.001 0.000 0.303 202 G HA3 0.497 4.458 3.960 0.001 0.000 0.303 202 G C -0.842 174.028 174.900 -0.050 0.000 1.166 202 G CA -0.704 44.364 45.100 -0.054 0.000 0.884 202 G HN 0.302 nan 8.290 nan 0.000 0.514 203 V N 1.933 121.756 119.914 -0.150 0.000 2.407 203 V HA 0.307 4.427 4.120 0.001 0.000 0.291 203 V C 0.254 176.269 176.094 -0.131 0.000 1.018 203 V CA -0.626 61.626 62.300 -0.079 0.000 0.842 203 V CB 1.268 33.059 31.823 -0.053 0.000 0.996 203 V HN 0.574 nan 8.190 nan 0.000 0.426 204 L N 3.617 124.792 121.223 -0.079 0.000 2.439 204 L HA 0.349 4.690 4.340 0.001 0.000 0.269 204 L C 0.613 177.401 176.870 -0.137 0.000 1.179 204 L CA -0.327 54.447 54.840 -0.110 0.000 0.828 204 L CB 0.316 42.376 42.059 0.002 0.000 1.106 204 L HN 0.686 nan 8.230 nan 0.000 0.467 205 H N 1.285 120.094 119.070 -0.434 0.000 2.745 205 H HA 0.209 4.766 4.556 0.001 0.000 0.373 205 H C 0.829 175.974 175.328 -0.305 0.000 1.226 205 H CA 0.420 56.181 56.048 -0.478 0.000 1.435 205 H CB 0.924 30.135 29.762 -0.919 0.000 1.461 205 H HN 0.407 nan 8.280 nan 0.000 0.616 206 V N 0.377 119.658 119.914 -1.056 0.000 0.609 206 V HA -0.425 3.695 4.120 0.001 0.000 0.092 206 V C 1.759 177.399 176.094 -0.756 0.000 1.683 206 V CA 1.966 63.664 62.300 -1.002 0.000 3.346 206 V CB -1.496 29.673 31.823 -1.089 0.000 0.626 206 V HN 0.819 nan 8.190 nan 0.000 0.642 207 W N 1.450 122.617 121.300 -0.222 0.000 3.211 207 W HA 0.460 5.120 4.660 0.001 0.000 0.292 207 W C 1.731 178.182 176.519 -0.113 0.000 1.268 207 W CA 1.026 58.281 57.345 -0.150 0.000 1.702 207 W CB 0.103 29.483 29.460 -0.132 0.000 1.092 207 W HN 1.047 nan 8.180 nan 0.000 0.643 208 G N 1.698 110.524 108.800 0.042 0.000 2.198 208 G HA2 -0.291 3.669 3.960 0.001 0.000 0.260 208 G HA3 -0.291 3.669 3.960 0.001 0.000 0.260 208 G C 0.011 174.941 174.900 0.051 0.000 1.025 208 G CA 0.155 45.267 45.100 0.021 0.000 0.769 208 G HN -0.003 nan 8.290 nan 0.000 0.507 209 V N 1.415 121.376 119.914 0.078 0.000 2.715 209 V HA 0.524 4.645 4.120 0.001 0.000 0.299 209 V C 1.327 177.453 176.094 0.052 0.000 1.054 209 V CA 0.531 62.868 62.300 0.061 0.000 1.077 209 V CB 1.296 33.150 31.823 0.051 0.000 0.972 209 V HN 0.759 nan 8.190 nan 0.000 0.484 210 T N 0.978 115.568 114.554 0.060 0.000 2.907 210 T HA 0.541 4.892 4.350 0.001 0.000 0.284 210 T C 0.165 174.923 174.700 0.096 0.000 1.004 210 T CA -0.255 61.890 62.100 0.075 0.000 1.063 210 T CB 1.414 70.336 68.868 0.089 0.000 0.992 210 T HN 0.875 nan 8.240 nan 0.000 0.483 211 T N 0.348 114.974 114.554 0.121 0.000 2.770 211 T HA 0.382 4.732 4.350 0.001 0.000 0.281 211 T C 0.180 174.968 174.700 0.148 0.000 0.981 211 T CA -0.892 61.296 62.100 0.147 0.000 0.955 211 T CB 0.200 69.186 68.868 0.196 0.000 1.060 211 T HN 0.737 nan 8.240 nan 0.000 0.531 212 E N 0.372 120.666 120.200 0.156 0.000 2.390 212 E HA 0.185 4.536 4.350 0.001 0.000 0.261 212 E C -0.193 176.496 176.600 0.149 0.000 1.076 212 E CA -0.383 56.105 56.400 0.147 0.000 0.905 212 E CB 0.656 30.458 29.700 0.171 0.000 0.984 212 E HN 0.477 nan 8.360 nan 0.000 0.427 213 K N 1.327 121.799 120.400 0.119 0.000 2.234 213 K HA 0.107 4.427 4.320 0.001 0.000 0.282 213 K C -0.409 176.254 176.600 0.105 0.000 1.039 213 K CA -0.423 55.936 56.287 0.120 0.000 0.928 213 K CB 0.770 33.306 32.500 0.060 0.000 1.039 213 K HN 0.508 nan 8.250 nan 0.000 0.470 214 S N 3.404 119.178 115.700 0.123 0.000 2.572 214 S HA 0.102 4.572 4.470 0.001 0.000 0.279 214 S C -0.254 174.391 174.600 0.074 0.000 1.341 214 S CA -0.520 57.741 58.200 0.101 0.000 1.043 214 S CB 0.611 63.874 63.200 0.105 0.000 0.887 214 S HN 0.544 nan 8.310 nan 0.000 0.516 215 K N 1.720 122.157 120.400 0.060 0.000 2.382 215 K HA 0.049 4.370 4.320 0.001 0.000 0.275 215 K C 0.670 177.299 176.600 0.048 0.000 1.009 215 K CA -0.092 56.222 56.287 0.044 0.000 0.970 215 K CB 0.372 32.894 32.500 0.036 0.000 0.934 215 K HN 0.822 nan 8.250 nan 0.000 0.479 216 E N 2.210 122.434 120.200 0.041 0.000 2.384 216 E HA 0.086 4.437 4.350 0.001 0.000 0.266 216 E C -0.610 176.017 176.600 0.045 0.000 1.012 216 E CA -0.706 55.724 56.400 0.049 0.000 0.901 216 E CB 0.773 30.498 29.700 0.042 0.000 0.967 216 E HN 0.327 nan 8.360 nan 0.000 0.435 217 V N 1.760 121.706 119.914 0.053 0.000 2.513 217 V HA 0.596 4.716 4.120 0.001 0.000 0.299 217 V C -0.382 175.743 176.094 0.052 0.000 1.035 217 V CA -0.951 61.377 62.300 0.047 0.000 0.889 217 V CB 0.981 32.832 31.823 0.047 0.000 0.988 217 V HN 0.826 nan 8.190 nan 0.000 0.440 218 c N 4.729 123.356 118.600 0.044 0.000 2.562 218 c HA 0.840 5.411 4.570 0.001 0.000 0.332 218 c C -0.129 173.986 174.090 0.041 0.000 1.201 218 c CA -0.594 55.764 56.329 0.048 0.000 1.803 218 c CB 1.205 43.734 42.510 0.032 0.000 2.328 218 c HN 1.058 nan 8.230 nan 0.000 0.500 219 I N 0.428 121.029 120.570 0.050 0.000 2.802 219 I HA 0.443 4.613 4.170 0.001 0.000 0.298 219 I C -0.738 175.380 176.117 0.001 0.000 1.176 219 I CA 0.252 61.566 61.300 0.024 0.000 1.025 219 I CB 2.357 40.370 38.000 0.022 0.000 1.243 219 I HN 0.678 nan 8.210 nan 0.000 0.424 220 T N 6.911 121.409 114.554 -0.092 0.000 2.794 220 T HA 0.548 4.899 4.350 0.001 0.000 0.280 220 T C -0.367 174.091 174.700 -0.403 0.000 0.987 220 T CA -0.370 61.577 62.100 -0.254 0.000 0.993 220 T CB 1.008 69.640 68.868 -0.392 0.000 0.939 220 T HN 0.180 nan 8.240 nan 0.000 0.449 221 I N 3.530 123.905 120.570 -0.325 0.000 2.354 221 I HA 0.387 4.558 4.170 0.001 0.000 0.292 221 I C -0.545 175.349 176.117 -0.371 0.000 0.989 221 I CA -0.950 60.200 61.300 -0.250 0.000 1.188 221 I CB 0.873 38.859 38.000 -0.024 0.000 1.342 221 I HN 0.537 nan 8.210 nan 0.000 0.457 222 F N 4.920 124.895 119.950 0.042 0.000 2.411 222 F HA 0.337 4.865 4.527 0.001 0.000 0.355 222 F C 1.114 176.933 175.800 0.031 0.000 1.117 222 F CA -0.383 57.637 58.000 0.033 0.000 1.139 222 F CB 0.279 39.293 39.000 0.023 0.000 1.120 222 F HN 0.404 nan 8.300 nan 0.000 0.493 223 N N 0.000 118.803 118.700 0.171 0.000 1.763 223 N HA 0.000 4.741 4.740 0.001 0.000 0.220 223 N CA 0.000 53.116 53.050 0.110 0.000 0.885 223 N CB 0.000 38.535 38.487 0.079 0.000 1.341 223 N HN 0.000 nan 8.380 nan 0.000 0.667