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_E DATA FIRST_RESID 12 DATA SEQUENCE VPTPTNVTIE SYNMNPIVYW EYQIMPQVPV FTVEVKNYGV KNSEWIDACI DATA SEQUENCE NISHHYCNIS DHVGDPSNSL WVRVKARVGQ KESAYAKSEE FAVcRDGKIG DATA SEQUENCE PPKLDIRKEE KQIMIDIFHP SVFVXXXXXX XXXXPETTcY IRVYNVYVRM DATA SEQUENCE NGSEIQYKIL TQKEDDcDEI QcQLAIPVSS LNSQYcVSAE GVLHVWGVTT DATA SEQUENCE EKSKEVcITI F 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 0.000 176.142 176.094 0.080 0.000 1.182 12 V CA 0.000 62.335 62.300 0.058 0.000 1.235 12 V CB 0.000 31.844 31.823 0.035 0.000 1.184 13 P HA 0.361 nan 4.420 nan 0.000 0.270 13 P C -0.020 177.385 177.300 0.175 0.000 1.223 13 P CA 0.129 63.254 63.100 0.041 0.000 0.785 13 P CB 0.417 32.035 31.700 -0.137 0.000 0.923 14 T N 2.659 117.278 114.554 0.108 0.000 2.889 14 T HA 0.347 4.697 4.350 0.000 0.000 0.291 14 T C -2.153 172.688 174.700 0.234 0.000 0.995 14 T CA -1.075 61.117 62.100 0.152 0.000 1.092 14 T CB 0.064 68.970 68.868 0.063 0.000 0.954 14 T HN 0.292 nan 8.240 nan 0.000 0.506 15 P HA 0.216 nan 4.420 nan 0.000 0.270 15 P C -0.123 177.291 177.300 0.189 0.000 1.223 15 P CA -0.309 63.000 63.100 0.349 0.000 0.785 15 P CB 0.353 32.076 31.700 0.039 0.000 0.923 16 T N -2.318 112.360 114.554 0.208 0.000 2.907 16 T HA 0.421 4.771 4.350 0.000 0.000 0.290 16 T C 0.086 174.880 174.700 0.157 0.000 1.066 16 T CA -0.881 61.298 62.100 0.132 0.000 1.012 16 T CB 0.635 69.547 68.868 0.073 0.000 1.184 16 T HN 0.390 nan 8.240 nan 0.000 0.522 17 N N 0.046 118.813 118.700 0.112 0.000 2.699 17 N HA -0.151 4.589 4.740 0.000 0.000 0.256 17 N C -0.562 175.045 175.510 0.162 0.000 0.993 17 N CA 0.378 53.494 53.050 0.110 0.000 0.759 17 N CB -1.535 36.998 38.487 0.078 0.000 0.906 17 N HN 0.670 nan 8.380 nan 0.000 0.541 18 V N 1.396 121.411 119.914 0.169 0.000 2.446 18 V HA 0.268 4.388 4.120 0.000 0.000 0.276 18 V C 1.064 177.255 176.094 0.161 0.000 1.030 18 V CA 0.598 63.019 62.300 0.202 0.000 1.033 18 V CB 0.528 32.429 31.823 0.131 0.000 0.993 18 V HN 0.565 nan 8.190 nan 0.000 0.477 19 T N 3.512 118.180 114.554 0.191 0.000 2.916 19 T HA 0.831 5.181 4.350 0.000 0.000 0.292 19 T C -0.756 174.009 174.700 0.108 0.000 1.064 19 T CA -0.804 61.381 62.100 0.141 0.000 1.011 19 T CB 2.175 71.128 68.868 0.142 0.000 1.152 19 T HN 0.268 nan 8.240 nan 0.000 0.510 20 I N 0.915 121.475 120.570 -0.016 0.000 2.533 20 I HA 0.484 4.654 4.170 0.000 0.000 0.290 20 I C -0.494 175.519 176.117 -0.174 0.000 1.056 20 I CA -0.763 60.381 61.300 -0.260 0.000 1.057 20 I CB 2.255 39.776 38.000 -0.798 0.000 1.240 20 I HN 0.701 nan 8.210 nan 0.000 0.423 21 E N 3.609 123.775 120.200 -0.056 0.000 2.293 21 E HA 0.599 4.949 4.350 0.000 0.000 0.270 21 E C -1.288 175.390 176.600 0.131 0.000 0.879 21 E CA -0.790 55.682 56.400 0.119 0.000 0.756 21 E CB 2.717 32.544 29.700 0.212 0.000 1.208 21 E HN 0.431 nan 8.360 nan 0.000 0.428 22 S N 2.385 118.230 115.700 0.242 0.000 2.619 22 S HA 0.412 4.882 4.470 0.000 0.000 0.280 22 S C -2.036 172.707 174.600 0.237 0.000 1.150 22 S CA -0.564 57.776 58.200 0.234 0.000 0.978 22 S CB 0.606 63.998 63.200 0.319 0.000 1.041 22 S HN 0.529 nan 8.310 nan 0.000 0.485 23 Y N 4.868 125.211 120.300 0.072 0.000 2.350 23 Y HA 0.458 5.008 4.550 0.000 0.000 0.338 23 Y C 0.248 176.163 175.900 0.026 0.000 0.961 23 Y CA -0.602 57.526 58.100 0.046 0.000 1.100 23 Y CB 0.912 39.395 38.460 0.038 0.000 1.179 23 Y HN 0.854 nan 8.280 nan 0.000 0.454 24 N N 6.855 125.227 118.700 -0.548 0.000 2.725 24 N HA -0.254 4.486 4.740 0.000 0.000 0.251 24 N C -0.367 175.033 175.510 -0.184 0.000 1.031 24 N CA 1.505 54.309 53.050 -0.410 0.000 0.720 24 N CB -0.845 37.376 38.487 -0.444 0.000 0.930 24 N HN 1.009 nan 8.380 nan 0.000 0.543 25 M N -2.794 116.744 119.600 -0.104 0.000 2.249 25 M HA -0.294 4.186 4.480 0.000 0.000 0.198 25 M C 0.047 176.356 176.300 0.014 0.000 0.394 25 M CA 0.853 56.139 55.300 -0.024 0.000 0.427 25 M CB -1.547 31.018 32.600 -0.057 0.000 1.307 25 M HN 0.387 nan 8.290 nan 0.000 0.924 26 N N 1.569 120.294 118.700 0.042 0.000 2.844 26 N HA 0.349 5.090 4.740 0.000 0.000 0.268 26 N C -2.631 172.922 175.510 0.072 0.000 1.574 26 N CA -1.684 51.400 53.050 0.057 0.000 0.838 26 N CB 1.156 39.680 38.487 0.061 0.000 1.177 26 N HN 0.125 nan 8.380 nan 0.000 0.495 27 P HA 0.177 nan 4.420 nan 0.000 0.271 27 P C -0.511 176.761 177.300 -0.047 0.000 1.220 27 P CA 0.164 63.273 63.100 0.016 0.000 0.768 27 P CB 1.154 32.871 31.700 0.028 0.000 0.848 28 I N 2.721 123.223 120.570 -0.112 0.000 2.545 28 I HA 0.294 4.464 4.170 0.000 0.000 0.292 28 I C -0.089 175.835 176.117 -0.322 0.000 1.040 28 I CA -1.299 59.875 61.300 -0.211 0.000 1.068 28 I CB 2.516 40.343 38.000 -0.288 0.000 1.251 28 I HN 0.009 nan 8.210 nan 0.000 0.424 29 V N 6.011 125.768 119.914 -0.262 0.000 2.481 29 V HA 0.392 4.512 4.120 0.000 0.000 0.286 29 V C -0.887 175.103 176.094 -0.174 0.000 1.042 29 V CA -0.419 61.820 62.300 -0.101 0.000 0.928 29 V CB 1.145 33.026 31.823 0.096 0.000 0.986 29 V HN 0.428 nan 8.190 nan 0.000 0.462 30 Y N 2.959 123.371 120.300 0.187 0.000 2.536 30 Y HA 0.785 5.335 4.550 0.000 0.000 0.347 30 Y C -0.186 175.859 175.900 0.242 0.000 1.000 30 Y CA -0.766 57.376 58.100 0.070 0.000 1.051 30 Y CB 2.024 40.481 38.460 -0.005 0.000 1.259 30 Y HN 0.844 nan 8.280 nan 0.000 0.468 31 W N -0.729 120.673 121.300 0.170 0.000 2.959 31 W HA 0.786 5.446 4.660 0.000 0.000 0.358 31 W C -2.041 174.481 176.519 0.006 0.000 1.228 31 W CA -1.025 56.349 57.345 0.047 0.000 1.183 31 W CB 1.022 30.456 29.460 -0.043 0.000 1.467 31 W HN 0.377 nan 8.180 nan 0.000 0.578 32 E N 0.250 120.577 120.200 0.212 0.000 2.359 32 E HA 0.553 4.903 4.350 0.000 0.000 0.266 32 E C -2.151 174.606 176.600 0.263 0.000 0.920 32 E CA -1.249 55.174 56.400 0.038 0.000 0.788 32 E CB 3.235 32.936 29.700 0.001 0.000 1.279 32 E HN 0.474 nan 8.360 nan 0.000 0.438 33 Y N 0.784 121.090 120.300 0.009 0.000 2.552 33 Y HA 0.074 4.624 4.550 0.000 0.000 0.337 33 Y C -0.835 175.130 175.900 0.108 0.000 1.094 33 Y CA -0.713 57.489 58.100 0.170 0.000 1.028 33 Y CB 1.592 40.319 38.460 0.445 0.000 1.321 33 Y HN 0.481 nan 8.280 nan 0.000 0.456 34 Q N 3.314 122.962 119.800 -0.252 0.000 2.396 34 Q HA 0.466 4.806 4.340 0.000 0.000 0.221 34 Q C -0.849 175.177 176.000 0.044 0.000 1.025 34 Q CA -0.597 55.135 55.803 -0.118 0.000 0.946 34 Q CB 1.464 30.078 28.738 -0.206 0.000 1.224 34 Q HN 0.663 nan 8.270 nan 0.000 0.539 35 I N 1.184 121.779 120.570 0.042 0.000 2.529 35 I HA 0.109 4.279 4.170 0.000 0.000 0.284 35 I C 0.020 176.183 176.117 0.076 0.000 1.082 35 I CA 0.188 61.538 61.300 0.084 0.000 1.406 35 I CB 0.632 38.664 38.000 0.054 0.000 1.405 35 I HN 0.515 nan 8.210 nan 0.000 0.548 36 M N 7.277 126.945 119.600 0.113 0.000 2.518 36 M HA 0.343 4.823 4.480 0.000 0.000 0.300 36 M C -1.723 174.620 176.300 0.072 0.000 1.175 36 M CA -1.781 53.579 55.300 0.100 0.000 0.890 36 M CB 1.404 34.100 32.600 0.160 0.000 1.710 36 M HN 0.281 nan 8.290 nan 0.000 0.453 37 P HA -0.023 nan 4.420 nan 0.000 0.219 37 P C 0.061 177.379 177.300 0.031 0.000 1.150 37 P CA 1.140 64.260 63.100 0.034 0.000 0.814 37 P CB 0.621 32.334 31.700 0.023 0.000 0.787 38 Q N -0.283 119.536 119.800 0.031 0.000 2.215 38 Q HA 0.343 4.683 4.340 0.000 0.000 0.256 38 Q C -0.746 175.264 176.000 0.016 0.000 0.972 38 Q CA -0.913 54.898 55.803 0.014 0.000 0.889 38 Q CB 2.586 31.323 28.738 -0.002 0.000 1.281 38 Q HN -0.179 nan 8.270 nan 0.000 0.456 39 V N 4.828 124.736 119.914 -0.010 0.000 2.439 39 V HA 0.129 4.249 4.120 0.000 0.000 0.271 39 V C -1.913 174.110 176.094 -0.118 0.000 1.040 39 V CA -0.932 61.348 62.300 -0.033 0.000 1.002 39 V CB 0.403 32.203 31.823 -0.038 0.000 1.000 39 V HN 0.621 nan 8.190 nan 0.000 0.477 40 P HA 0.463 nan 4.420 nan 0.000 0.281 40 P C -0.883 175.987 177.300 -0.716 0.000 1.249 40 P CA -0.268 62.563 63.100 -0.448 0.000 0.810 40 P CB 1.510 32.858 31.700 -0.586 0.000 1.008 41 V N -0.963 118.489 119.914 -0.770 0.000 2.735 41 V HA 0.706 4.826 4.120 0.000 0.000 0.310 41 V C -0.946 174.660 176.094 -0.813 0.000 1.061 41 V CA -0.893 60.982 62.300 -0.708 0.000 0.913 41 V CB 1.370 32.993 31.823 -0.333 0.000 1.005 41 V HN 0.241 nan 8.190 nan 0.000 0.428 42 F N 0.780 120.626 119.950 -0.173 0.000 2.523 42 F HA 0.850 5.377 4.527 0.000 0.000 0.329 42 F C 0.620 176.307 175.800 -0.189 0.000 1.061 42 F CA -0.631 57.247 58.000 -0.203 0.000 0.967 42 F CB 2.375 41.285 39.000 -0.150 0.000 1.218 42 F HN 0.555 nan 8.300 nan 0.000 0.480 43 T N 1.708 116.246 114.554 -0.028 0.000 2.879 43 T HA 0.598 4.948 4.350 0.000 0.000 0.290 43 T C -1.010 173.622 174.700 -0.114 0.000 0.993 43 T CA -0.614 61.450 62.100 -0.059 0.000 0.975 43 T CB 1.635 70.475 68.868 -0.048 0.000 0.981 43 T HN 0.311 nan 8.240 nan 0.000 0.439 44 V N 3.434 123.283 119.914 -0.108 0.000 2.459 44 V HA 0.530 4.650 4.120 0.000 0.000 0.295 44 V C -0.131 175.923 176.094 -0.068 0.000 1.029 44 V CA -0.780 61.435 62.300 -0.142 0.000 0.874 44 V CB 1.793 33.539 31.823 -0.129 0.000 0.985 44 V HN 0.851 nan 8.190 nan 0.000 0.438 45 E N 2.533 122.707 120.200 -0.043 0.000 2.288 45 E HA 0.747 5.097 4.350 0.000 0.000 0.268 45 E C -1.597 175.143 176.600 0.232 0.000 0.885 45 E CA -0.697 55.741 56.400 0.063 0.000 0.767 45 E CB 2.845 32.555 29.700 0.017 0.000 1.220 45 E HN 0.432 nan 8.360 nan 0.000 0.427 46 V N 2.176 122.238 119.914 0.247 0.000 2.656 46 V HA 0.432 4.552 4.120 0.000 0.000 0.307 46 V C -0.535 175.619 176.094 0.101 0.000 1.051 46 V CA -0.829 61.600 62.300 0.215 0.000 0.893 46 V CB 1.925 33.762 31.823 0.024 0.000 0.999 46 V HN 0.522 nan 8.190 nan 0.000 0.426 47 K N 3.064 123.398 120.400 -0.109 0.000 2.426 47 K HA 0.551 4.871 4.320 0.000 0.000 0.254 47 K C -0.951 175.651 176.600 0.004 0.000 0.936 47 K CA -0.562 55.497 56.287 -0.380 0.000 0.801 47 K CB 1.458 33.212 32.500 -1.242 0.000 1.139 47 K HN 0.815 nan 8.250 nan 0.000 0.424 48 N N 1.893 120.611 118.700 0.030 0.000 2.443 48 N HA 0.146 4.886 4.740 0.000 0.000 0.295 48 N C -1.354 174.276 175.510 0.200 0.000 1.076 48 N CA -0.597 52.542 53.050 0.147 0.000 0.919 48 N CB 0.747 39.292 38.487 0.096 0.000 1.176 48 N HN 0.387 nan 8.380 nan 0.000 0.487 49 Y N 1.286 121.725 120.300 0.232 0.000 2.610 49 Y HA 0.275 4.825 4.550 0.000 0.000 0.332 49 Y C 1.458 177.417 175.900 0.099 0.000 1.201 49 Y CA 1.433 59.667 58.100 0.225 0.000 1.465 49 Y CB 0.126 38.732 38.460 0.243 0.000 1.283 49 Y HN 0.800 nan 8.280 nan 0.000 0.563 50 G N 3.325 111.666 108.800 -0.765 0.000 2.179 50 G HA2 -0.243 3.717 3.960 0.000 0.000 0.220 50 G HA3 -0.243 3.717 3.960 0.000 0.000 0.220 50 G C -0.182 174.564 174.900 -0.255 0.000 0.990 50 G CA -0.199 44.618 45.100 -0.471 0.000 0.646 50 G HN 1.104 nan 8.290 nan 0.000 0.517 51 V N 1.292 121.069 119.914 -0.229 0.000 2.763 51 V HA 0.343 4.463 4.120 0.000 0.000 0.306 51 V C 1.838 177.845 176.094 -0.145 0.000 1.059 51 V CA 1.423 63.632 62.300 -0.152 0.000 1.138 51 V CB 0.783 32.511 31.823 -0.159 0.000 0.940 51 V HN 0.417 nan 8.190 nan 0.000 0.489 52 K N 4.082 124.424 120.400 -0.097 0.000 2.020 52 K HA -0.117 4.203 4.320 0.000 0.000 0.212 52 K C 0.896 177.450 176.600 -0.077 0.000 1.050 52 K CA 2.122 58.364 56.287 -0.076 0.000 0.929 52 K CB -0.120 32.351 32.500 -0.049 0.000 0.714 52 K HN 0.801 nan 8.250 nan 0.000 0.443 53 N N -1.044 117.611 118.700 -0.076 0.000 2.196 53 N HA 0.027 4.767 4.740 0.000 0.000 0.115 53 N C 0.667 176.122 175.510 -0.092 0.000 1.544 53 N CA 0.559 53.568 53.050 -0.068 0.000 1.134 53 N CB 0.149 38.611 38.487 -0.042 0.000 1.116 53 N HN 0.057 nan 8.380 nan 0.000 0.315 54 S N -0.464 115.190 115.700 -0.076 0.000 2.941 54 S HA 0.336 4.806 4.470 0.000 0.000 0.251 54 S C -0.422 174.120 174.600 -0.097 0.000 1.029 54 S CA -0.530 57.612 58.200 -0.097 0.000 1.062 54 S CB -0.052 63.122 63.200 -0.044 0.000 0.977 54 S HN 0.217 nan 8.310 nan 0.000 0.552 55 E N 1.039 121.182 120.200 -0.094 0.000 2.283 55 E HA 0.282 4.632 4.350 0.000 0.000 0.278 55 E C -1.332 175.197 176.600 -0.119 0.000 1.027 55 E CA -0.531 55.854 56.400 -0.025 0.000 0.843 55 E CB 0.708 30.411 29.700 0.004 0.000 1.062 55 E HN 0.501 nan 8.360 nan 0.000 0.401 56 W N 3.183 124.462 121.300 -0.035 0.000 2.417 56 W HA 0.297 4.957 4.660 0.000 0.000 0.317 56 W C -0.294 176.215 176.519 -0.017 0.000 1.121 56 W CA -0.514 56.806 57.345 -0.042 0.000 1.208 56 W CB 0.765 30.165 29.460 -0.100 0.000 1.253 56 W HN 0.257 nan 8.180 nan 0.000 0.533 57 I N 3.295 123.986 120.570 0.202 0.000 2.412 57 I HA 0.114 4.284 4.170 0.000 0.000 0.296 57 I C -0.115 176.059 176.117 0.095 0.000 0.987 57 I CA -1.084 60.305 61.300 0.147 0.000 1.180 57 I CB 1.047 39.150 38.000 0.171 0.000 1.340 57 I HN 0.280 nan 8.210 nan 0.000 0.455 58 D N 4.568 125.016 120.400 0.080 0.000 2.401 58 D HA 0.225 4.865 4.640 0.000 0.000 0.254 58 D C 0.785 177.063 176.300 -0.037 0.000 1.192 58 D CA 0.178 54.196 54.000 0.029 0.000 0.885 58 D CB 1.611 42.439 40.800 0.047 0.000 1.147 58 D HN 0.667 nan 8.370 nan 0.000 0.478 59 A N 2.295 125.031 122.820 -0.141 0.000 1.956 59 A HA 0.160 4.480 4.320 0.000 0.000 0.212 59 A C 0.857 178.428 177.584 -0.022 0.000 1.188 59 A CA 0.607 52.503 52.037 -0.235 0.000 0.675 59 A CB 0.127 18.926 19.000 -0.335 0.000 0.845 59 A HN 0.704 nan 8.150 nan 0.000 0.455 60 C N -2.213 117.079 119.300 -0.013 0.000 3.170 60 C HA 0.866 5.326 4.460 0.000 0.000 0.319 60 C C -1.204 173.784 174.990 -0.004 0.000 1.260 60 C CA -1.268 57.757 59.018 0.012 0.000 1.374 60 C CB 0.476 28.227 27.740 0.018 0.000 1.739 60 C HN 0.296 nan 8.230 nan 0.000 0.479 61 I N 2.511 123.079 120.570 -0.004 0.000 2.647 61 I HA 0.512 4.682 4.170 0.000 0.000 0.295 61 I C -0.315 175.781 176.117 -0.034 0.000 1.078 61 I CA 0.059 61.349 61.300 -0.018 0.000 1.048 61 I CB 1.886 39.882 38.000 -0.008 0.000 1.239 61 I HN 0.849 nan 8.210 nan 0.000 0.421 62 N N 4.516 123.181 118.700 -0.059 0.000 2.699 62 N HA -0.202 4.538 4.740 0.000 0.000 0.256 62 N C -0.694 174.763 175.510 -0.088 0.000 0.993 62 N CA 1.061 54.059 53.050 -0.087 0.000 0.759 62 N CB -1.377 37.067 38.487 -0.072 0.000 0.906 62 N HN 0.585 nan 8.380 nan 0.000 0.541 63 I N -3.460 117.053 120.570 -0.095 0.000 2.577 63 I HA 0.455 4.625 4.170 0.000 0.000 0.305 63 I C 1.377 177.413 176.117 -0.136 0.000 0.986 63 I CA -0.768 60.437 61.300 -0.158 0.000 1.189 63 I CB 1.864 39.626 38.000 -0.398 0.000 1.355 63 I HN 0.013 nan 8.210 nan 0.000 0.476 64 S N 1.074 116.700 115.700 -0.123 0.000 2.523 64 S HA 0.124 4.594 4.470 0.000 0.000 0.217 64 S C 0.671 175.212 174.600 -0.098 0.000 0.996 64 S CA -0.439 57.711 58.200 -0.084 0.000 0.921 64 S CB -0.630 62.532 63.200 -0.062 0.000 0.829 64 S HN 0.849 nan 8.310 nan 0.000 0.495 65 H N 0.830 119.783 119.070 -0.195 0.000 2.505 65 H HA 0.425 4.981 4.556 0.000 0.000 0.358 65 H C -0.699 174.196 175.328 -0.721 0.000 1.304 65 H CA -0.198 55.569 56.048 -0.467 0.000 1.393 65 H CB -0.001 29.559 29.762 -0.337 0.000 1.591 65 H HN 0.343 nan 8.280 nan 0.000 0.595 66 H N -0.337 118.496 119.070 -0.395 0.000 2.507 66 H HA 0.225 4.781 4.556 0.000 0.000 0.281 66 H C -0.981 173.459 175.328 -1.480 0.000 1.160 66 H CA -0.416 54.860 56.048 -1.287 0.000 0.981 66 H CB -0.780 28.374 29.762 -1.014 0.000 1.665 66 H HN 0.541 nan 8.280 nan 0.000 0.554 67 Y N -2.777 116.972 120.300 -0.919 0.000 2.609 67 Y HA 0.598 5.148 4.550 0.000 0.000 0.336 67 Y C -1.411 174.374 175.900 -0.192 0.000 1.129 67 Y CA -2.129 55.606 58.100 -0.608 0.000 1.040 67 Y CB 0.902 39.156 38.460 -0.343 0.000 1.310 67 Y HN 0.122 nan 8.280 nan 0.000 0.460 68 C N 3.598 122.928 119.300 0.051 0.000 2.705 68 C HA 0.443 4.903 4.460 0.000 0.000 0.369 68 C C -1.244 173.795 174.990 0.082 0.000 1.069 68 C CA -0.628 58.456 59.018 0.110 0.000 1.260 68 C CB 0.472 28.323 27.740 0.184 0.000 1.764 68 C HN 0.962 nan 8.230 nan 0.000 0.469 69 N N 4.034 122.805 118.700 0.119 0.000 2.442 69 N HA 0.255 4.995 4.740 0.000 0.000 0.265 69 N C 0.568 176.132 175.510 0.090 0.000 1.138 69 N CA 0.125 53.223 53.050 0.080 0.000 0.956 69 N CB 0.682 39.231 38.487 0.104 0.000 1.067 69 N HN 0.855 nan 8.380 nan 0.000 0.474 70 I N 0.731 121.344 120.570 0.072 0.000 3.877 70 I HA 0.204 4.374 4.170 0.000 0.000 0.332 70 I C 1.065 177.287 176.117 0.176 0.000 1.525 70 I CA -0.485 60.894 61.300 0.132 0.000 1.146 70 I CB 0.222 38.253 38.000 0.051 0.000 1.137 70 I HN 0.155 nan 8.210 nan 0.000 0.424 71 S N 1.798 117.572 115.700 0.123 0.000 2.392 71 S HA -0.220 4.250 4.470 0.000 0.000 0.232 71 S C 1.133 175.781 174.600 0.081 0.000 1.041 71 S CA 2.293 60.549 58.200 0.093 0.000 1.026 71 S CB -0.377 62.863 63.200 0.066 0.000 0.845 71 S HN 0.612 nan 8.310 nan 0.000 0.465 72 D N -0.113 120.334 120.400 0.078 0.000 2.363 72 D HA 0.018 4.658 4.640 0.000 0.000 0.226 72 D C 0.631 176.777 176.300 -0.257 0.000 1.020 72 D CA 0.607 54.561 54.000 -0.075 0.000 0.892 72 D CB -0.006 40.715 40.800 -0.131 0.000 0.900 72 D HN 0.554 nan 8.370 nan 0.000 0.531 73 H N -0.923 118.176 119.070 0.048 0.000 2.510 73 H HA 0.222 4.778 4.556 0.000 0.000 0.266 73 H C 1.081 176.444 175.328 0.058 0.000 1.146 73 H CA -0.052 56.027 56.048 0.051 0.000 0.993 73 H CB 0.849 30.646 29.762 0.057 0.000 1.727 73 H HN 0.003 nan 8.280 nan 0.000 0.590 74 V N -0.215 119.775 119.914 0.126 0.000 2.326 74 V HA 0.121 4.241 4.120 0.000 0.000 0.238 74 V C 1.792 177.941 176.094 0.091 0.000 1.038 74 V CA 1.392 63.762 62.300 0.116 0.000 1.032 74 V CB -0.209 31.676 31.823 0.104 0.000 0.675 74 V HN 0.765 nan 8.190 nan 0.000 0.467 75 G N 0.473 109.313 108.800 0.066 0.000 2.509 75 G HA2 -0.272 3.688 3.960 0.000 0.000 0.256 75 G HA3 -0.272 3.688 3.960 0.000 0.000 0.256 75 G C -0.293 174.649 174.900 0.070 0.000 1.152 75 G CA 0.226 45.362 45.100 0.060 0.000 0.951 75 G HN 0.517 nan 8.290 nan 0.000 0.559 76 D N 2.660 123.107 120.400 0.078 0.000 2.343 76 D HA 0.389 5.029 4.640 0.000 0.000 0.255 76 D C -0.264 176.090 176.300 0.090 0.000 1.187 76 D CA -1.299 52.754 54.000 0.088 0.000 0.875 76 D CB 1.352 42.209 40.800 0.094 0.000 1.136 76 D HN 0.101 nan 8.370 nan 0.000 0.469 77 P HA -0.075 nan 4.420 nan 0.000 0.225 77 P C 0.919 178.257 177.300 0.064 0.000 1.148 77 P CA 0.544 63.688 63.100 0.073 0.000 0.779 77 P CB 0.425 32.178 31.700 0.088 0.000 0.780 78 S N -1.183 114.589 115.700 0.121 0.000 2.528 78 S HA 0.055 4.525 4.470 0.000 0.000 0.219 78 S C 0.885 175.590 174.600 0.174 0.000 0.985 78 S CA -0.014 58.311 58.200 0.208 0.000 0.914 78 S CB -0.478 62.841 63.200 0.198 0.000 0.776 78 S HN 0.201 nan 8.310 nan 0.000 0.526 79 N N 1.980 120.745 118.700 0.109 0.000 2.518 79 N HA 0.287 5.027 4.740 0.000 0.000 0.283 79 N C -0.396 175.127 175.510 0.023 0.000 1.119 79 N CA 0.098 53.213 53.050 0.108 0.000 0.983 79 N CB 1.030 39.611 38.487 0.157 0.000 1.139 79 N HN 0.011 nan 8.380 nan 0.000 0.465 80 S N 0.896 116.574 115.700 -0.036 0.000 2.593 80 S HA 0.538 5.008 4.470 0.000 0.000 0.269 80 S C 0.021 174.480 174.600 -0.235 0.000 1.334 80 S CA -0.476 57.568 58.200 -0.260 0.000 1.015 80 S CB 0.236 63.147 63.200 -0.482 0.000 0.912 80 S HN 0.459 nan 8.310 nan 0.000 0.541 81 L N -1.214 119.759 121.223 -0.416 0.000 2.469 81 L HA 0.777 5.117 4.340 0.000 0.000 0.256 81 L C -1.507 175.187 176.870 -0.293 0.000 1.006 81 L CA -0.872 53.878 54.840 -0.151 0.000 0.832 81 L CB 1.095 43.190 42.059 0.060 0.000 1.421 81 L HN 0.640 nan 8.230 nan 0.000 0.410 82 W N 0.919 122.257 121.300 0.063 0.000 2.882 82 W HA 0.853 5.513 4.660 0.000 0.000 0.345 82 W C -1.300 175.343 176.519 0.208 0.000 1.125 82 W CA -0.964 56.459 57.345 0.130 0.000 1.167 82 W CB 2.438 31.980 29.460 0.136 0.000 1.431 82 W HN 0.402 nan 8.180 nan 0.000 0.543 83 V N 1.878 122.057 119.914 0.442 0.000 2.876 83 V HA 0.603 4.723 4.120 0.000 0.000 0.312 83 V C -0.486 175.728 176.094 0.199 0.000 1.085 83 V CA -1.050 61.443 62.300 0.320 0.000 0.945 83 V CB 2.658 34.552 31.823 0.119 0.000 1.017 83 V HN 0.626 nan 8.190 nan 0.000 0.428 84 R N 1.941 122.432 120.500 -0.015 0.000 2.698 84 R HA 0.923 5.263 4.340 0.000 0.000 0.275 84 R C -2.213 173.986 176.300 -0.169 0.000 1.001 84 R CA -0.772 55.203 56.100 -0.208 0.000 0.896 84 R CB 2.183 32.084 30.300 -0.666 0.000 1.218 84 R HN 0.345 nan 8.270 nan 0.000 0.462 85 V N 1.825 121.665 119.914 -0.124 0.000 2.709 85 V HA 0.540 4.660 4.120 0.000 0.000 0.308 85 V C -0.680 175.334 176.094 -0.133 0.000 1.062 85 V CA -0.857 61.281 62.300 -0.269 0.000 0.901 85 V CB 1.813 33.175 31.823 -0.767 0.000 1.003 85 V HN 0.933 nan 8.190 nan 0.000 0.425 86 K N 2.807 123.109 120.400 -0.163 0.000 2.444 86 K HA 0.987 5.307 4.320 0.000 0.000 0.252 86 K C -0.831 175.696 176.600 -0.122 0.000 0.993 86 K CA -0.796 55.351 56.287 -0.233 0.000 0.847 86 K CB 2.734 34.881 32.500 -0.589 0.000 1.340 86 K HN 0.787 nan 8.250 nan 0.000 0.446 87 A N 1.230 123.982 122.820 -0.112 0.000 2.354 87 A HA 0.723 5.043 4.320 0.000 0.000 0.321 87 A C -1.114 176.325 177.584 -0.242 0.000 1.125 87 A CA -0.939 50.971 52.037 -0.210 0.000 0.799 87 A CB 1.434 20.289 19.000 -0.242 0.000 1.293 87 A HN 0.800 nan 8.150 nan 0.000 0.452 88 R N 0.652 120.961 120.500 -0.319 0.000 2.621 88 R HA 0.643 4.983 4.340 0.000 0.000 0.284 88 R C -2.284 173.886 176.300 -0.217 0.000 0.998 88 R CA -0.351 55.615 56.100 -0.223 0.000 0.895 88 R CB 2.036 32.218 30.300 -0.197 0.000 1.195 88 R HN 0.502 nan 8.270 nan 0.000 0.450 89 V N 5.082 124.915 119.914 -0.135 0.000 2.419 89 V HA 0.540 4.660 4.120 0.000 0.000 0.287 89 V C 0.816 176.865 176.094 -0.074 0.000 1.017 89 V CA 0.303 62.543 62.300 -0.100 0.000 0.844 89 V CB 0.763 32.555 31.823 -0.052 0.000 1.011 89 V HN 1.162 nan 8.190 nan 0.000 0.429 90 G N 4.971 113.726 108.800 -0.074 0.000 2.543 90 G HA2 -0.300 3.661 3.960 0.000 0.000 0.286 90 G HA3 -0.300 3.661 3.960 0.000 0.000 0.286 90 G C 0.500 175.364 174.900 -0.060 0.000 1.153 90 G CA 0.825 45.891 45.100 -0.058 0.000 0.968 90 G HN 0.607 nan 8.290 nan 0.000 0.544 91 Q N 0.619 120.388 119.800 -0.051 0.000 2.282 91 Q HA 0.219 4.559 4.340 0.000 0.000 0.206 91 Q C 0.415 176.382 176.000 -0.056 0.000 0.878 91 Q CA 0.187 55.960 55.803 -0.051 0.000 0.944 91 Q CB 0.527 29.241 28.738 -0.039 0.000 1.100 91 Q HN 0.464 nan 8.270 nan 0.000 0.509 92 K N 1.368 121.733 120.400 -0.058 0.000 2.183 92 K HA 0.312 4.632 4.320 0.000 0.000 0.274 92 K C -0.471 176.081 176.600 -0.080 0.000 1.009 92 K CA -0.100 56.152 56.287 -0.059 0.000 0.888 92 K CB 1.465 33.940 32.500 -0.042 0.000 1.078 92 K HN 0.012 nan 8.250 nan 0.000 0.459 93 E N 1.063 121.207 120.200 -0.094 0.000 2.207 93 E HA 0.172 4.522 4.350 0.000 0.000 0.270 93 E C -0.487 176.038 176.600 -0.125 0.000 0.927 93 E CA -0.624 55.696 56.400 -0.133 0.000 0.799 93 E CB 1.982 31.578 29.700 -0.172 0.000 1.172 93 E HN 0.656 nan 8.360 nan 0.000 0.404 94 S N 0.872 116.492 115.700 -0.133 0.000 2.655 94 S HA 0.641 5.111 4.470 0.000 0.000 0.265 94 S C 0.274 174.763 174.600 -0.185 0.000 1.240 94 S CA -0.805 57.340 58.200 -0.093 0.000 0.986 94 S CB 1.268 64.464 63.200 -0.006 0.000 0.985 94 S HN 0.566 nan 8.310 nan 0.000 0.562 95 A N 0.093 122.837 122.820 -0.127 0.000 2.296 95 A HA 0.550 4.871 4.320 0.000 0.000 0.264 95 A C -0.751 176.722 177.584 -0.185 0.000 1.097 95 A CA -0.544 51.403 52.037 -0.150 0.000 0.811 95 A CB -0.395 18.577 19.000 -0.046 0.000 1.072 95 A HN 0.754 nan 8.150 nan 0.000 0.495 96 Y N -0.387 119.852 120.300 -0.103 0.000 2.309 96 Y HA 0.426 4.976 4.550 0.000 0.000 0.327 96 Y C 0.862 176.697 175.900 -0.108 0.000 1.172 96 Y CA 0.558 58.571 58.100 -0.146 0.000 1.280 96 Y CB 0.990 39.311 38.460 -0.231 0.000 1.234 96 Y HN 0.708 nan 8.280 nan 0.000 0.512 97 A N 4.650 127.516 122.820 0.076 0.000 2.276 97 A HA 0.553 4.873 4.320 0.000 0.000 0.316 97 A C -0.562 177.034 177.584 0.020 0.000 1.229 97 A CA -0.952 51.108 52.037 0.037 0.000 0.851 97 A CB 0.200 19.209 19.000 0.015 0.000 1.165 97 A HN 0.768 nan 8.150 nan 0.000 0.513 98 K N 2.056 122.480 120.400 0.040 0.000 2.206 98 K HA 0.449 4.769 4.320 0.000 0.000 0.264 98 K C 0.391 177.062 176.600 0.118 0.000 0.967 98 K CA -0.366 55.958 56.287 0.061 0.000 0.844 98 K CB 1.741 34.281 32.500 0.067 0.000 1.099 98 K HN 0.832 nan 8.250 nan 0.000 0.441 99 S N 2.045 117.838 115.700 0.156 0.000 2.634 99 S HA 0.166 4.636 4.470 0.000 0.000 0.261 99 S C 0.221 174.958 174.600 0.229 0.000 1.271 99 S CA -0.677 57.622 58.200 0.165 0.000 0.985 99 S CB 0.781 64.066 63.200 0.141 0.000 0.968 99 S HN 0.434 nan 8.310 nan 0.000 0.568 100 E N 0.369 120.675 120.200 0.176 0.000 2.322 100 E HA 0.194 4.544 4.350 0.000 0.000 0.257 100 E C -0.031 176.619 176.600 0.084 0.000 1.155 100 E CA -0.574 55.932 56.400 0.177 0.000 0.936 100 E CB 0.408 30.176 29.700 0.113 0.000 1.130 100 E HN 0.815 nan 8.360 nan 0.000 0.465 101 E N 0.738 120.916 120.200 -0.038 0.000 2.414 101 E HA 0.055 4.405 4.350 0.000 0.000 0.263 101 E C -1.311 175.121 176.600 -0.281 0.000 1.000 101 E CA 0.133 56.212 56.400 -0.534 0.000 0.914 101 E CB 0.373 29.862 29.700 -0.352 0.000 0.948 101 E HN 0.228 nan 8.360 nan 0.000 0.444 102 F N 2.661 122.288 119.950 -0.538 0.000 2.556 102 F HA 0.590 5.117 4.527 0.000 0.000 0.314 102 F C -1.274 174.316 175.800 -0.350 0.000 1.106 102 F CA -0.523 57.273 58.000 -0.340 0.000 0.911 102 F CB 1.886 40.757 39.000 -0.214 0.000 1.190 102 F HN 0.443 nan 8.300 nan 0.000 0.448 103 A N 5.208 127.400 122.820 -1.047 0.000 2.385 103 A HA 0.559 4.879 4.320 0.000 0.000 0.290 103 A C 0.063 177.045 177.584 -1.004 0.000 1.094 103 A CA -0.529 51.040 52.037 -0.779 0.000 0.729 103 A CB 1.004 19.591 19.000 -0.688 0.000 1.194 103 A HN 0.724 nan 8.150 nan 0.000 0.442 104 V N 1.472 121.050 119.914 -0.559 0.000 2.278 104 V HA -0.321 3.799 4.120 0.000 0.000 0.251 104 V C 2.540 178.461 176.094 -0.287 0.000 1.062 104 V CA 2.870 64.988 62.300 -0.303 0.000 1.038 104 V CB -0.720 31.111 31.823 0.014 0.000 0.646 104 V HN 1.024 nan 8.190 nan 0.000 0.447 105 c N -0.501 117.958 118.600 -0.236 0.000 2.432 105 c HA -0.085 4.485 4.570 0.000 0.000 0.280 105 c C 2.970 176.893 174.090 -0.279 0.000 1.353 105 c CA 1.474 57.731 56.329 -0.120 0.000 1.766 105 c CB -1.030 41.542 42.510 0.102 0.000 1.924 105 c HN 0.587 nan 8.230 nan 0.000 0.509 106 R N -0.207 119.843 120.500 -0.750 0.000 2.105 106 R HA 0.002 4.342 4.340 0.000 0.000 0.214 106 R C 1.323 177.250 176.300 -0.622 0.000 1.091 106 R CA 1.394 56.894 56.100 -0.999 0.000 1.007 106 R CB -0.170 28.952 30.300 -1.964 0.000 0.912 106 R HN 0.447 nan 8.270 nan 0.000 0.450 107 D N -0.416 119.586 120.400 -0.663 0.000 2.392 107 D HA 0.106 4.747 4.640 0.000 0.000 0.206 107 D C 0.610 176.799 176.300 -0.186 0.000 1.046 107 D CA 0.451 54.174 54.000 -0.462 0.000 0.865 107 D CB 0.653 41.031 40.800 -0.703 0.000 0.969 107 D HN 0.294 nan 8.370 nan 0.000 0.509 108 G N 0.268 108.971 108.800 -0.162 0.000 2.535 108 G HA2 0.481 4.441 3.960 0.000 0.000 0.303 108 G HA3 0.481 4.441 3.960 0.000 0.000 0.303 108 G C -0.228 174.693 174.900 0.035 0.000 1.237 108 G CA -0.458 44.669 45.100 0.045 0.000 0.986 108 G HN -0.139 nan 8.290 nan 0.000 0.494 109 K N -0.317 120.138 120.400 0.092 0.000 2.259 109 K HA 0.507 4.827 4.320 0.000 0.000 0.249 109 K C -0.876 175.708 176.600 -0.027 0.000 0.942 109 K CA -0.700 55.645 56.287 0.097 0.000 0.816 109 K CB 2.321 34.952 32.500 0.219 0.000 1.155 109 K HN 0.163 nan 8.250 nan 0.000 0.428 110 I N 1.501 122.050 120.570 -0.035 0.000 2.530 110 I HA 0.263 4.433 4.170 0.000 0.000 0.297 110 I C 0.928 176.989 176.117 -0.093 0.000 1.011 110 I CA -0.498 60.714 61.300 -0.147 0.000 1.107 110 I CB 1.546 39.552 38.000 0.010 0.000 1.285 110 I HN 0.748 nan 8.210 nan 0.000 0.436 111 G N 5.759 114.430 108.800 -0.216 0.000 2.683 111 G HA2 0.372 4.332 3.960 0.000 0.000 0.260 111 G HA3 0.372 4.332 3.960 0.000 0.000 0.260 111 G C -2.521 172.443 174.900 0.107 0.000 1.238 111 G CA -0.574 44.531 45.100 0.009 0.000 0.934 111 G HN 0.410 nan 8.290 nan 0.000 0.534 112 P HA 0.284 nan 4.420 nan 0.000 0.276 112 P C -2.574 174.836 177.300 0.183 0.000 1.244 112 P CA -1.290 61.911 63.100 0.168 0.000 0.801 112 P CB 1.319 33.107 31.700 0.146 0.000 1.006 113 P HA 0.298 nan 4.420 nan 0.000 0.276 113 P C -0.677 176.704 177.300 0.136 0.000 1.261 113 P CA -0.301 62.919 63.100 0.201 0.000 0.800 113 P CB 0.887 32.688 31.700 0.168 0.000 1.066 114 K N 0.907 121.397 120.400 0.149 0.000 2.244 114 K HA 0.556 4.876 4.320 0.000 0.000 0.260 114 K C -0.407 176.278 176.600 0.142 0.000 0.951 114 K CA -0.638 55.745 56.287 0.161 0.000 0.826 114 K CB 1.183 33.800 32.500 0.197 0.000 1.108 114 K HN 0.387 nan 8.250 nan 0.000 0.433 115 L N 1.813 123.080 121.223 0.074 0.000 2.333 115 L HA 0.529 4.869 4.340 0.000 0.000 0.269 115 L C -0.700 176.188 176.870 0.031 0.000 1.010 115 L CA -1.134 53.695 54.840 -0.019 0.000 0.818 115 L CB 1.630 43.656 42.059 -0.055 0.000 1.306 115 L HN 0.494 nan 8.230 nan 0.000 0.430 116 D N 2.478 122.857 120.400 -0.036 0.000 2.593 116 D HA 0.513 5.153 4.640 0.000 0.000 0.251 116 D C -0.897 175.376 176.300 -0.045 0.000 1.140 116 D CA -0.088 53.919 54.000 0.011 0.000 0.855 116 D CB 3.155 44.018 40.800 0.105 0.000 1.267 116 D HN 0.378 nan 8.370 nan 0.000 0.532 117 I N 1.987 122.545 120.570 -0.020 0.000 2.441 117 I HA 0.530 4.700 4.170 0.000 0.000 0.295 117 I C -0.749 175.350 176.117 -0.030 0.000 0.994 117 I CA -0.664 60.615 61.300 -0.035 0.000 1.144 117 I CB 1.028 39.019 38.000 -0.014 0.000 1.314 117 I HN 0.353 nan 8.210 nan 0.000 0.445 118 R N 5.942 126.412 120.500 -0.050 0.000 2.774 118 R HA 0.464 4.804 4.340 0.000 0.000 0.272 118 R C -1.746 174.515 176.300 -0.065 0.000 1.000 118 R CA -1.087 54.987 56.100 -0.044 0.000 0.906 118 R CB 1.477 31.758 30.300 -0.032 0.000 1.227 118 R HN 0.579 nan 8.270 nan 0.000 0.468 119 K N 2.461 122.830 120.400 -0.053 0.000 2.284 119 K HA 0.207 4.527 4.320 0.000 0.000 0.287 119 K C -0.524 176.044 176.600 -0.053 0.000 1.081 119 K CA -0.689 55.560 56.287 -0.064 0.000 0.910 119 K CB 1.216 33.690 32.500 -0.043 0.000 1.088 119 K HN 0.464 nan 8.250 nan 0.000 0.478 120 E N 2.826 122.986 120.200 -0.067 0.000 4.495 120 E HA 0.013 4.363 4.350 0.000 0.000 0.377 120 E C 1.061 177.636 176.600 -0.042 0.000 1.395 120 E CA -0.267 56.101 56.400 -0.052 0.000 2.229 120 E CB 0.225 29.889 29.700 -0.060 0.000 1.608 120 E HN 0.623 nan 8.360 nan 0.000 0.797 121 E N 0.786 120.964 120.200 -0.036 0.000 2.028 121 E HA -0.071 4.280 4.350 0.000 0.000 0.190 121 E C 1.027 177.609 176.600 -0.030 0.000 0.984 121 E CA 1.218 57.602 56.400 -0.027 0.000 0.800 121 E CB 0.047 29.735 29.700 -0.020 0.000 0.758 121 E HN 0.269 nan 8.360 nan 0.000 0.448 122 K N 0.116 120.492 120.400 -0.040 0.000 2.506 122 K HA 0.253 4.573 4.320 0.000 0.000 0.204 122 K C 0.156 176.715 176.600 -0.069 0.000 1.045 122 K CA -0.013 56.249 56.287 -0.041 0.000 1.074 122 K CB 1.264 33.747 32.500 -0.028 0.000 0.842 122 K HN -0.001 nan 8.250 nan 0.000 0.514 123 Q N 0.210 119.955 119.800 -0.092 0.000 2.501 123 Q HA 0.483 4.824 4.340 0.000 0.000 0.288 123 Q C -1.262 174.637 176.000 -0.170 0.000 1.051 123 Q CA -0.914 54.810 55.803 -0.132 0.000 0.788 123 Q CB 2.529 31.197 28.738 -0.116 0.000 1.469 123 Q HN 0.023 nan 8.270 nan 0.000 0.416 124 I N 1.563 121.994 120.570 -0.232 0.000 2.359 124 I HA 0.304 4.474 4.170 0.000 0.000 0.294 124 I C -0.737 175.275 176.117 -0.176 0.000 0.987 124 I CA -0.206 60.949 61.300 -0.241 0.000 1.225 124 I CB 1.087 38.852 38.000 -0.391 0.000 1.366 124 I HN 0.338 nan 8.210 nan 0.000 0.466 125 M N 7.531 127.049 119.600 -0.137 0.000 2.114 125 M HA 0.473 4.953 4.480 0.000 0.000 0.332 125 M C -0.744 175.482 176.300 -0.123 0.000 1.014 125 M CA -0.344 54.882 55.300 -0.124 0.000 0.956 125 M CB 1.249 33.788 32.600 -0.102 0.000 1.551 125 M HN 0.348 nan 8.290 nan 0.000 0.427 126 I N 3.266 123.752 120.570 -0.140 0.000 2.339 126 I HA 0.249 4.420 4.170 0.000 0.000 0.290 126 I C -0.359 175.621 176.117 -0.227 0.000 0.994 126 I CA -0.449 60.758 61.300 -0.155 0.000 1.191 126 I CB 1.454 39.378 38.000 -0.128 0.000 1.343 126 I HN 0.444 nan 8.210 nan 0.000 0.458 127 D N 7.627 127.845 120.400 -0.305 0.000 2.233 127 D HA 0.455 5.095 4.640 0.000 0.000 0.240 127 D C -0.215 175.670 176.300 -0.691 0.000 1.074 127 D CA -0.064 53.620 54.000 -0.526 0.000 0.838 127 D CB 2.075 42.466 40.800 -0.682 0.000 1.124 127 D HN 0.291 nan 8.370 nan 0.000 0.475 128 I N 3.257 123.419 120.570 -0.680 0.000 2.347 128 I HA 0.215 4.385 4.170 0.000 0.000 0.283 128 I C -0.344 175.358 176.117 -0.691 0.000 1.058 128 I CA -0.682 60.226 61.300 -0.653 0.000 1.202 128 I CB 0.148 37.718 38.000 -0.716 0.000 1.386 128 I HN 0.047 nan 8.210 nan 0.000 0.475 129 F N 4.219 124.014 119.950 -0.258 0.000 2.412 129 F HA 0.285 4.812 4.527 0.000 0.000 0.348 129 F C 1.269 176.983 175.800 -0.143 0.000 1.102 129 F CA -0.443 57.418 58.000 -0.231 0.000 1.196 129 F CB 0.133 39.081 39.000 -0.088 0.000 1.144 129 F HN 0.365 nan 8.300 nan 0.000 0.541 130 H N 2.282 121.537 119.070 0.309 0.000 2.871 130 H HA 0.089 4.645 4.556 0.000 0.000 0.355 130 H C -2.043 173.487 175.328 0.336 0.000 1.092 130 H CA -1.659 54.606 56.048 0.362 0.000 1.420 130 H CB -0.050 29.936 29.762 0.372 0.000 1.400 130 H HN 0.258 nan 8.280 nan 0.000 0.604 131 P HA -0.094 nan 4.420 nan 0.000 0.264 131 P C 0.760 178.166 177.300 0.177 0.000 1.179 131 P CA 0.378 63.654 63.100 0.294 0.000 0.763 131 P CB 0.545 32.416 31.700 0.284 0.000 0.806 132 S N 1.791 117.531 115.700 0.067 0.000 2.387 132 S HA -0.206 4.264 4.470 0.000 0.000 0.230 132 S C 1.793 176.355 174.600 -0.063 0.000 1.035 132 S CA 1.692 59.907 58.200 0.024 0.000 1.014 132 S CB -1.710 61.492 63.200 0.002 0.000 0.836 132 S HN 0.481 nan 8.310 nan 0.000 0.466 133 V N -1.575 118.195 119.914 -0.240 0.000 2.660 133 V HA -0.108 4.012 4.120 0.000 0.000 0.257 133 V C 1.786 177.653 176.094 -0.378 0.000 1.088 133 V CA 1.469 63.536 62.300 -0.387 0.000 1.106 133 V CB -1.463 29.971 31.823 -0.649 0.000 0.686 133 V HN 0.394 nan 8.190 nan 0.000 0.481 134 F N -0.096 119.892 119.950 0.063 0.000 2.765 134 F HA 0.466 4.993 4.527 0.000 0.000 0.302 134 F C 0.985 176.825 175.800 0.066 0.000 1.111 134 F CA -0.428 57.606 58.000 0.056 0.000 1.359 134 F CB -0.224 38.803 39.000 0.046 0.000 1.097 134 F HN 0.003 nan 8.300 nan 0.000 0.577 147 E N -2.236 117.982 120.200 0.029 0.000 4.198 147 E HA -0.115 4.235 4.350 0.000 0.000 0.408 147 E C 0.182 176.830 176.600 0.080 0.000 0.536 147 E CA 1.284 57.709 56.400 0.043 0.000 1.476 147 E CB -1.397 28.327 29.700 0.040 0.000 1.926 147 E HN 0.726 nan 8.360 nan 0.000 0.365 148 T N -0.201 114.422 114.554 0.116 0.000 2.934 148 T HA 0.330 4.680 4.350 0.000 0.000 0.283 148 T C 1.339 176.180 174.700 0.236 0.000 1.005 148 T CA 0.393 62.584 62.100 0.152 0.000 1.041 148 T CB 1.421 70.382 68.868 0.155 0.000 1.042 148 T HN 0.203 nan 8.240 nan 0.000 0.505 149 T N -0.215 114.459 114.554 0.200 0.000 3.129 149 T HA 0.078 4.428 4.350 0.000 0.000 0.251 149 T C 1.148 175.890 174.700 0.070 0.000 1.117 149 T CA -0.148 62.091 62.100 0.233 0.000 1.034 149 T CB -0.757 68.159 68.868 0.079 0.000 0.968 149 T HN 0.482 nan 8.240 nan 0.000 0.526 150 c N 3.855 122.535 118.600 0.133 0.000 2.262 150 c HA 0.622 5.192 4.570 0.000 0.000 0.413 150 c C -0.617 173.533 174.090 0.101 0.000 1.019 150 c CA -1.291 55.093 56.329 0.092 0.000 1.320 150 c CB -2.766 39.849 42.510 0.176 0.000 1.657 150 c HN 0.637 nan 8.230 nan 0.000 0.510 151 Y N 1.582 121.823 120.300 -0.098 0.000 2.655 151 Y HA 0.722 5.272 4.550 0.000 0.000 0.336 151 Y C -0.742 174.917 175.900 -0.402 0.000 1.154 151 Y CA -2.059 55.797 58.100 -0.407 0.000 1.055 151 Y CB 0.224 38.500 38.460 -0.307 0.000 1.295 151 Y HN 0.179 nan 8.280 nan 0.000 0.465 152 I N 3.216 123.541 120.570 -0.408 0.000 2.452 152 I HA 0.258 4.428 4.170 0.000 0.000 0.287 152 I C 1.444 177.456 176.117 -0.174 0.000 1.079 152 I CA 0.204 61.293 61.300 -0.352 0.000 1.387 152 I CB 0.986 38.694 38.000 -0.487 0.000 1.404 152 I HN 0.795 nan 8.210 nan 0.000 0.522 153 R N 5.331 125.705 120.500 -0.209 0.000 2.075 153 R HA 0.227 4.567 4.340 0.000 0.000 0.220 153 R C 0.030 176.256 176.300 -0.123 0.000 1.118 153 R CA 0.683 56.711 56.100 -0.121 0.000 0.986 153 R CB 0.621 30.835 30.300 -0.143 0.000 0.884 153 R HN 0.465 nan 8.270 nan 0.000 0.439 154 V N 0.198 120.005 119.914 -0.179 0.000 2.971 154 V HA 0.396 4.516 4.120 0.000 0.000 0.309 154 V C -1.927 174.033 176.094 -0.224 0.000 1.130 154 V CA -0.969 61.248 62.300 -0.139 0.000 0.964 154 V CB 2.052 33.843 31.823 -0.053 0.000 1.029 154 V HN 0.112 nan 8.190 nan 0.000 0.427 155 Y N 4.106 124.418 120.300 0.021 0.000 2.331 155 Y HA 0.545 5.095 4.550 0.000 0.000 0.338 155 Y C 0.508 176.394 175.900 -0.024 0.000 0.992 155 Y CA -0.815 57.297 58.100 0.020 0.000 1.121 155 Y CB 1.495 39.969 38.460 0.024 0.000 1.184 155 Y HN 0.596 nan 8.280 nan 0.000 0.469 156 N N 3.237 122.003 118.700 0.110 0.000 2.420 156 N HA 0.266 5.006 4.740 0.000 0.000 0.249 156 N C -1.093 174.263 175.510 -0.257 0.000 1.033 156 N CA -0.206 52.774 53.050 -0.116 0.000 0.944 156 N CB 1.478 39.879 38.487 -0.142 0.000 1.113 156 N HN 0.236 nan 8.380 nan 0.000 0.502 157 V N 3.609 123.371 119.914 -0.252 0.000 2.370 157 V HA 0.296 4.416 4.120 0.000 0.000 0.279 157 V C -0.614 175.277 176.094 -0.340 0.000 1.029 157 V CA -0.699 61.499 62.300 -0.171 0.000 0.870 157 V CB 0.086 31.926 31.823 0.028 0.000 0.984 157 V HN 0.423 nan 8.190 nan 0.000 0.451 158 Y N 3.505 123.836 120.300 0.051 0.000 2.353 158 Y HA 0.600 5.150 4.550 0.000 0.000 0.340 158 Y C 0.101 176.014 175.900 0.021 0.000 0.972 158 Y CA -0.754 57.351 58.100 0.009 0.000 1.157 158 Y CB 1.585 40.052 38.460 0.012 0.000 1.157 158 Y HN 0.374 nan 8.280 nan 0.000 0.495 159 V N 5.016 124.992 119.914 0.102 0.000 2.495 159 V HA 0.542 4.662 4.120 0.000 0.000 0.298 159 V C -0.226 175.913 176.094 0.074 0.000 1.031 159 V CA -1.184 61.184 62.300 0.113 0.000 0.871 159 V CB 1.781 33.703 31.823 0.166 0.000 0.988 159 V HN 0.679 nan 8.190 nan 0.000 0.432 160 R N 5.199 125.741 120.500 0.070 0.000 2.437 160 R HA 0.707 5.047 4.340 0.000 0.000 0.310 160 R C -0.969 175.304 176.300 -0.046 0.000 0.955 160 R CA -0.528 55.577 56.100 0.009 0.000 0.851 160 R CB 1.855 32.154 30.300 -0.002 0.000 1.161 160 R HN 0.738 nan 8.270 nan 0.000 0.446 161 M N 2.831 122.363 119.600 -0.113 0.000 2.085 161 M HA 0.322 4.802 4.480 0.000 0.000 0.309 161 M C -0.175 175.979 176.300 -0.244 0.000 0.947 161 M CA -0.896 54.203 55.300 -0.334 0.000 0.918 161 M CB 1.512 33.935 32.600 -0.295 0.000 1.504 161 M HN 0.523 nan 8.290 nan 0.000 0.420 162 N N 2.414 120.953 118.700 -0.268 0.000 1.241 162 N HA -0.218 4.522 4.740 0.000 0.000 0.135 162 N C 0.887 176.339 175.510 -0.095 0.000 0.723 162 N CA 2.607 55.565 53.050 -0.154 0.000 0.950 162 N CB -1.119 37.292 38.487 -0.127 0.000 1.215 162 N HN 1.068 nan 8.380 nan 0.000 0.520 163 G N -1.084 107.677 108.800 -0.065 0.000 3.448 163 G HA2 0.410 4.370 3.960 0.000 0.000 0.261 163 G HA3 0.410 4.370 3.960 0.000 0.000 0.261 163 G C -0.565 174.313 174.900 -0.037 0.000 1.173 163 G CA 0.381 45.455 45.100 -0.043 0.000 0.835 163 G HN 0.350 nan 8.290 nan 0.000 0.534 164 S N 0.061 115.733 115.700 -0.046 0.000 2.501 164 S HA 0.516 4.986 4.470 0.000 0.000 0.301 164 S C -0.563 174.020 174.600 -0.029 0.000 1.096 164 S CA -0.632 57.548 58.200 -0.033 0.000 1.063 164 S CB 2.252 65.434 63.200 -0.029 0.000 1.042 164 S HN 0.391 nan 8.310 nan 0.000 0.494 165 E N 1.442 121.629 120.200 -0.022 0.000 2.212 165 E HA 0.649 4.999 4.350 0.000 0.000 0.268 165 E C -1.087 175.484 176.600 -0.048 0.000 0.902 165 E CA -0.581 55.809 56.400 -0.018 0.000 0.779 165 E CB 2.307 32.007 29.700 0.000 0.000 1.172 165 E HN 0.423 nan 8.360 nan 0.000 0.409 166 I N 1.668 122.182 120.570 -0.093 0.000 2.722 166 I HA 0.135 4.305 4.170 0.000 0.000 0.292 166 I C -1.576 174.310 176.117 -0.386 0.000 1.267 166 I CA -0.442 60.717 61.300 -0.236 0.000 1.036 166 I CB 2.120 39.927 38.000 -0.321 0.000 1.281 166 I HN 0.514 nan 8.210 nan 0.000 0.423 167 Q N 5.201 124.775 119.800 -0.375 0.000 2.271 167 Q HA 0.457 4.797 4.340 0.000 0.000 0.258 167 Q C -2.017 173.708 176.000 -0.458 0.000 0.936 167 Q CA -0.516 55.053 55.803 -0.390 0.000 0.909 167 Q CB 1.641 30.245 28.738 -0.224 0.000 1.253 167 Q HN 0.525 nan 8.270 nan 0.000 0.440 168 Y N 1.457 121.682 120.300 -0.125 0.000 2.549 168 Y HA 0.456 5.006 4.550 0.000 0.000 0.339 168 Y C -0.488 175.354 175.900 -0.097 0.000 1.053 168 Y CA -0.984 57.067 58.100 -0.083 0.000 1.105 168 Y CB 1.790 40.212 38.460 -0.062 0.000 1.258 168 Y HN 0.437 nan 8.280 nan 0.000 0.478 169 K N 2.405 122.879 120.400 0.123 0.000 2.450 169 K HA 0.574 4.894 4.320 0.000 0.000 0.257 169 K C -1.501 175.135 176.600 0.061 0.000 0.953 169 K CA -0.184 56.137 56.287 0.056 0.000 0.844 169 K CB 0.854 33.372 32.500 0.030 0.000 1.103 169 K HN 0.539 nan 8.250 nan 0.000 0.429 170 I N 4.534 125.152 120.570 0.081 0.000 2.331 170 I HA 0.240 4.410 4.170 0.000 0.000 0.292 170 I C -0.567 175.597 176.117 0.078 0.000 0.998 170 I CA -1.026 60.323 61.300 0.081 0.000 1.267 170 I CB 1.040 39.115 38.000 0.124 0.000 1.386 170 I HN 0.302 nan 8.210 nan 0.000 0.476 171 L N 6.185 127.434 121.223 0.042 0.000 2.257 171 L HA 0.230 4.570 4.340 0.000 0.000 0.290 171 L C 1.467 178.355 176.870 0.029 0.000 1.044 171 L CA 0.182 55.035 54.840 0.020 0.000 0.810 171 L CB 1.485 43.545 42.059 0.002 0.000 1.193 171 L HN 0.783 nan 8.230 nan 0.000 0.425 172 T N -0.246 114.326 114.554 0.029 0.000 2.915 172 T HA -0.115 4.235 4.350 0.000 0.000 0.269 172 T C 1.175 175.871 174.700 -0.007 0.000 1.071 172 T CA 1.291 63.414 62.100 0.040 0.000 1.132 172 T CB -0.014 68.870 68.868 0.027 0.000 0.878 172 T HN 0.695 nan 8.240 nan 0.000 0.479 173 Q N 0.479 120.264 119.800 -0.025 0.000 2.387 173 Q HA 0.229 4.569 4.340 0.000 0.000 0.212 173 Q C 1.411 177.386 176.000 -0.040 0.000 0.925 173 Q CA 0.320 56.091 55.803 -0.054 0.000 0.901 173 Q CB 0.311 29.007 28.738 -0.069 0.000 1.020 173 Q HN 0.416 nan 8.270 nan 0.000 0.545 174 K N 1.542 121.925 120.400 -0.029 0.000 2.968 174 K HA 0.112 4.432 4.320 0.000 0.000 0.249 174 K C -0.871 175.717 176.600 -0.019 0.000 1.062 174 K CA 0.413 56.685 56.287 -0.025 0.000 1.215 174 K CB 0.076 32.563 32.500 -0.022 0.000 1.097 174 K HN 0.173 nan 8.250 nan 0.000 0.462 175 E N -0.111 120.078 120.200 -0.018 0.000 2.552 175 E HA 0.029 4.379 4.350 0.000 0.000 0.297 175 E C -1.326 175.266 176.600 -0.012 0.000 1.038 175 E CA -0.457 55.934 56.400 -0.015 0.000 0.856 175 E CB 1.153 30.847 29.700 -0.010 0.000 1.222 175 E HN 0.015 nan 8.360 nan 0.000 0.422 176 D N 1.411 121.802 120.400 -0.015 0.000 2.332 176 D HA -0.015 4.625 4.640 0.000 0.000 0.244 176 D C 0.301 176.595 176.300 -0.010 0.000 1.136 176 D CA 0.465 54.457 54.000 -0.013 0.000 0.884 176 D CB 0.134 40.924 40.800 -0.016 0.000 0.906 176 D HN 0.331 nan 8.370 nan 0.000 0.520 177 D N -0.377 120.018 120.400 -0.008 0.000 2.312 177 D HA -0.055 4.585 4.640 0.000 0.000 0.211 177 D C 0.390 176.691 176.300 0.001 0.000 0.964 177 D CA 0.377 54.369 54.000 -0.014 0.000 0.877 177 D CB 0.243 41.032 40.800 -0.019 0.000 0.924 177 D HN 0.148 nan 8.370 nan 0.000 0.515 178 c N 1.125 119.744 118.600 0.031 0.000 2.456 178 c HA 0.400 4.970 4.570 0.000 0.000 0.325 178 c C -0.050 174.086 174.090 0.078 0.000 1.217 178 c CA -0.687 55.690 56.329 0.080 0.000 1.687 178 c CB 1.095 43.694 42.510 0.148 0.000 2.270 178 c HN 0.148 nan 8.230 nan 0.000 0.499 179 D N 0.922 121.391 120.400 0.116 0.000 2.720 179 D HA 0.246 4.886 4.640 0.000 0.000 0.232 179 D C 0.864 177.262 176.300 0.165 0.000 1.173 179 D CA -0.494 53.567 54.000 0.101 0.000 1.082 179 D CB 0.277 41.121 40.800 0.073 0.000 1.235 179 D HN 0.602 nan 8.370 nan 0.000 0.636 180 E N -0.236 120.043 120.200 0.133 0.000 2.072 180 E HA 0.011 4.361 4.350 0.000 0.000 0.190 180 E C 1.864 178.632 176.600 0.280 0.000 0.982 180 E CA 0.813 57.298 56.400 0.142 0.000 0.803 180 E CB 0.248 30.001 29.700 0.089 0.000 0.755 180 E HN 0.301 nan 8.360 nan 0.000 0.453 181 I N 0.115 120.843 120.570 0.265 0.000 2.927 181 I HA -0.047 4.124 4.170 0.000 0.000 0.268 181 I C 1.192 177.453 176.117 0.240 0.000 1.153 181 I CA 0.226 61.700 61.300 0.290 0.000 1.459 181 I CB 0.346 38.465 38.000 0.198 0.000 1.149 181 I HN 0.072 nan 8.210 nan 0.000 0.443 182 Q N -1.116 118.732 119.800 0.079 0.000 2.707 182 Q HA 0.460 4.800 4.340 0.000 0.000 0.307 182 Q C -1.676 174.209 176.000 -0.192 0.000 0.934 182 Q CA -0.865 54.788 55.803 -0.251 0.000 0.753 182 Q CB 2.635 31.265 28.738 -0.180 0.000 1.478 182 Q HN 0.008 nan 8.270 nan 0.000 0.458 183 c N 0.032 118.444 118.600 -0.313 0.000 2.719 183 c HA 0.673 5.243 4.570 0.000 0.000 0.327 183 c C -1.114 172.836 174.090 -0.234 0.000 1.238 183 c CA -0.059 56.171 56.329 -0.165 0.000 1.727 183 c CB 2.259 44.693 42.510 -0.127 0.000 2.256 183 c HN 0.756 nan 8.230 nan 0.000 0.489 184 Q N 1.596 121.303 119.800 -0.155 0.000 2.359 184 Q HA 0.743 5.083 4.340 0.000 0.000 0.274 184 Q C -2.080 173.836 176.000 -0.141 0.000 1.074 184 Q CA -0.526 55.177 55.803 -0.166 0.000 0.810 184 Q CB 2.304 30.966 28.738 -0.127 0.000 1.342 184 Q HN 0.697 nan 8.270 nan 0.000 0.427 185 L N 1.763 122.891 121.223 -0.158 0.000 2.464 185 L HA 0.804 5.144 4.340 0.000 0.000 0.266 185 L C -1.871 174.896 176.870 -0.170 0.000 0.965 185 L CA -0.165 54.578 54.840 -0.162 0.000 0.833 185 L CB 2.107 44.069 42.059 -0.161 0.000 1.296 185 L HN 0.653 nan 8.230 nan 0.000 0.405 186 A N 5.890 128.599 122.820 -0.184 0.000 2.318 186 A HA 0.832 5.152 4.320 0.000 0.000 0.317 186 A C -0.954 176.495 177.584 -0.226 0.000 1.159 186 A CA -0.409 51.523 52.037 -0.176 0.000 0.799 186 A CB 0.662 19.578 19.000 -0.140 0.000 1.194 186 A HN 0.672 nan 8.150 nan 0.000 0.479 187 I N 3.615 124.056 120.570 -0.214 0.000 2.530 187 I HA 0.420 4.590 4.170 0.000 0.000 0.297 187 I C -2.280 173.733 176.117 -0.174 0.000 1.011 187 I CA -2.475 58.696 61.300 -0.215 0.000 1.107 187 I CB 3.025 40.926 38.000 -0.165 0.000 1.285 187 I HN 0.435 nan 8.210 nan 0.000 0.436 188 P HA 0.144 nan 4.420 nan 0.000 0.293 188 P C -0.557 176.718 177.300 -0.041 0.000 1.300 188 P CA -0.315 62.746 63.100 -0.066 0.000 0.792 188 P CB 1.129 32.817 31.700 -0.021 0.000 0.925 189 V N 3.616 123.488 119.914 -0.069 0.000 2.326 189 V HA 0.139 4.259 4.120 0.000 0.000 0.249 189 V C 0.746 176.909 176.094 0.115 0.000 1.114 189 V CA 0.684 62.983 62.300 -0.001 0.000 1.028 189 V CB -1.110 30.681 31.823 -0.052 0.000 1.170 189 V HN 0.561 nan 8.190 nan 0.000 0.494 190 S N 1.991 117.802 115.700 0.185 0.000 2.874 190 S HA 0.552 5.022 4.470 0.000 0.000 0.318 190 S C 0.934 175.603 174.600 0.116 0.000 1.109 190 S CA -0.282 57.993 58.200 0.126 0.000 0.878 190 S CB 1.609 64.865 63.200 0.092 0.000 1.307 190 S HN 0.692 nan 8.310 nan 0.000 0.592 191 S N -0.243 115.502 115.700 0.075 0.000 3.179 191 S HA -0.199 4.271 4.470 0.000 0.000 0.318 191 S C 0.372 175.000 174.600 0.047 0.000 1.261 191 S CA 0.967 59.198 58.200 0.052 0.000 1.003 191 S CB -1.697 61.528 63.200 0.041 0.000 1.094 191 S HN 0.865 nan 8.310 nan 0.000 0.661 192 L N -1.694 119.567 121.223 0.064 0.000 3.898 192 L HA -0.206 4.135 4.340 0.000 0.000 0.407 192 L C 0.170 177.073 176.870 0.054 0.000 1.207 192 L CA 0.245 55.124 54.840 0.065 0.000 0.931 192 L CB -1.769 40.321 42.059 0.051 0.000 2.014 192 L HN 0.376 nan 8.230 nan 0.000 0.858 193 N N -0.108 118.616 118.700 0.040 0.000 2.529 193 N HA 0.386 5.126 4.740 0.000 0.000 0.278 193 N C 0.979 176.471 175.510 -0.030 0.000 1.146 193 N CA 0.510 53.520 53.050 -0.067 0.000 0.980 193 N CB 1.564 39.914 38.487 -0.228 0.000 1.124 193 N HN 0.205 nan 8.380 nan 0.000 0.458 194 S N 0.198 115.841 115.700 -0.095 0.000 2.575 194 S HA 0.024 4.494 4.470 0.000 0.000 0.230 194 S C 0.551 175.033 174.600 -0.198 0.000 1.062 194 S CA -0.173 57.973 58.200 -0.091 0.000 0.913 194 S CB 0.671 63.807 63.200 -0.106 0.000 0.837 194 S HN 0.670 nan 8.310 nan 0.000 0.487 195 Q N 0.154 119.788 119.800 -0.278 0.000 2.322 195 Q HA 0.468 4.808 4.340 0.000 0.000 0.265 195 Q C -2.016 173.769 176.000 -0.359 0.000 0.985 195 Q CA -0.624 55.041 55.803 -0.230 0.000 0.849 195 Q CB 0.863 29.496 28.738 -0.174 0.000 1.274 195 Q HN 0.332 nan 8.270 nan 0.000 0.449 196 Y N 1.965 122.235 120.300 -0.050 0.000 2.331 196 Y HA 0.444 4.994 4.550 0.000 0.000 0.334 196 Y C -0.544 175.349 175.900 -0.011 0.000 0.960 196 Y CA -0.615 57.474 58.100 -0.018 0.000 1.130 196 Y CB 1.656 40.109 38.460 -0.012 0.000 1.164 196 Y HN 0.625 nan 8.280 nan 0.000 0.458 197 c N 3.560 122.225 118.600 0.109 0.000 2.417 197 c HA 0.882 5.452 4.570 0.000 0.000 0.324 197 c C -0.480 173.671 174.090 0.102 0.000 1.240 197 c CA -0.973 55.403 56.329 0.078 0.000 1.632 197 c CB 0.854 43.385 42.510 0.034 0.000 2.241 197 c HN 0.593 nan 8.230 nan 0.000 0.499 198 V N 3.043 123.011 119.914 0.090 0.000 2.841 198 V HA 0.848 4.968 4.120 0.000 0.000 0.310 198 V C -0.286 175.865 176.094 0.095 0.000 1.090 198 V CA -0.265 62.096 62.300 0.101 0.000 0.930 198 V CB 2.141 34.013 31.823 0.082 0.000 1.014 198 V HN 1.039 nan 8.190 nan 0.000 0.425 199 S N 1.714 117.499 115.700 0.143 0.000 2.638 199 S HA 1.028 5.498 4.470 0.000 0.000 0.274 199 S C -0.675 174.069 174.600 0.240 0.000 1.157 199 S CA -0.305 57.989 58.200 0.156 0.000 0.826 199 S CB 2.407 65.687 63.200 0.133 0.000 1.139 199 S HN 1.968 nan 8.310 nan 0.000 0.474 200 A N 0.500 123.459 122.820 0.232 0.000 2.608 200 A HA 0.809 5.130 4.320 0.000 0.000 0.292 200 A C -1.507 176.253 177.584 0.295 0.000 1.066 200 A CA -0.776 51.417 52.037 0.259 0.000 0.676 200 A CB 1.417 20.473 19.000 0.094 0.000 1.277 200 A HN 1.135 nan 8.150 nan 0.000 0.413 201 E N 0.684 121.096 120.200 0.354 0.000 2.367 201 E HA 0.662 5.012 4.350 0.000 0.000 0.273 201 E C -0.049 176.763 176.600 0.353 0.000 0.903 201 E CA -0.748 55.850 56.400 0.331 0.000 0.764 201 E CB 2.042 31.911 29.700 0.282 0.000 1.252 201 E HN 1.032 nan 8.360 nan 0.000 0.446 202 G N 0.537 109.495 108.800 0.264 0.000 2.437 202 G HA2 0.495 4.455 3.960 0.000 0.000 0.319 202 G HA3 0.495 4.455 3.960 0.000 0.000 0.319 202 G C -0.856 174.021 174.900 -0.038 0.000 1.158 202 G CA -0.688 44.381 45.100 -0.052 0.000 0.899 202 G HN 0.288 nan 8.290 nan 0.000 0.502 203 V N 2.187 122.022 119.914 -0.131 0.000 2.444 203 V HA 0.322 4.442 4.120 0.000 0.000 0.294 203 V C 0.258 176.285 176.094 -0.112 0.000 1.022 203 V CA -0.612 61.649 62.300 -0.064 0.000 0.850 203 V CB 1.270 33.069 31.823 -0.039 0.000 0.992 203 V HN 0.573 nan 8.190 nan 0.000 0.426 204 L N 3.607 124.789 121.223 -0.069 0.000 2.417 204 L HA 0.393 4.733 4.340 0.000 0.000 0.268 204 L C 0.536 177.340 176.870 -0.109 0.000 1.158 204 L CA -0.403 54.376 54.840 -0.102 0.000 0.819 204 L CB 0.446 42.498 42.059 -0.013 0.000 1.112 204 L HN 0.677 nan 8.230 nan 0.000 0.458 205 H N 1.053 119.887 119.070 -0.394 0.000 2.660 205 H HA 0.238 4.794 4.556 0.000 0.000 0.374 205 H C 0.796 175.952 175.328 -0.287 0.000 1.291 205 H CA 0.354 56.144 56.048 -0.430 0.000 1.437 205 H CB 0.984 30.240 29.762 -0.843 0.000 1.509 205 H HN 0.397 nan 8.280 nan 0.000 0.614 206 V N 0.270 119.627 119.914 -0.929 0.000 0.609 206 V HA -0.419 3.701 4.120 0.000 0.000 0.092 206 V C 1.784 177.478 176.094 -0.667 0.000 1.683 206 V CA 1.952 63.696 62.300 -0.927 0.000 3.346 206 V CB -1.475 29.757 31.823 -0.985 0.000 0.626 206 V HN 0.812 nan 8.190 nan 0.000 0.642 207 W N 1.336 122.505 121.300 -0.218 0.000 3.211 207 W HA 0.452 5.112 4.660 0.000 0.000 0.292 207 W C 1.714 178.169 176.519 -0.107 0.000 1.268 207 W CA 1.128 58.385 57.345 -0.146 0.000 1.702 207 W CB 0.047 29.427 29.460 -0.134 0.000 1.092 207 W HN 1.053 nan 8.180 nan 0.000 0.643 208 G N 1.811 110.647 108.800 0.060 0.000 2.221 208 G HA2 -0.278 3.683 3.960 0.000 0.000 0.265 208 G HA3 -0.278 3.683 3.960 0.000 0.000 0.265 208 G C -0.097 174.838 174.900 0.059 0.000 1.041 208 G CA 0.096 45.218 45.100 0.037 0.000 0.807 208 G HN -0.006 nan 8.290 nan 0.000 0.502 209 V N 1.221 121.181 119.914 0.076 0.000 2.686 209 V HA 0.594 4.714 4.120 0.000 0.000 0.295 209 V C 1.296 177.421 176.094 0.051 0.000 1.055 209 V CA 0.460 62.794 62.300 0.058 0.000 1.050 209 V CB 1.465 33.314 31.823 0.043 0.000 0.984 209 V HN 0.796 nan 8.190 nan 0.000 0.482 210 T N 1.060 115.650 114.554 0.059 0.000 2.907 210 T HA 0.535 4.885 4.350 0.000 0.000 0.284 210 T C 0.192 174.948 174.700 0.093 0.000 1.004 210 T CA -0.181 61.964 62.100 0.074 0.000 1.063 210 T CB 1.440 70.360 68.868 0.088 0.000 0.992 210 T HN 0.878 nan 8.240 nan 0.000 0.483 211 T N 0.652 115.276 114.554 0.118 0.000 2.770 211 T HA 0.374 4.724 4.350 0.000 0.000 0.281 211 T C 0.200 174.986 174.700 0.144 0.000 0.981 211 T CA -0.861 61.324 62.100 0.141 0.000 0.955 211 T CB 0.117 69.099 68.868 0.190 0.000 1.060 211 T HN 0.755 nan 8.240 nan 0.000 0.531 212 E N 0.336 120.627 120.200 0.151 0.000 2.390 212 E HA 0.216 4.566 4.350 0.000 0.000 0.261 212 E C -0.283 176.406 176.600 0.150 0.000 1.076 212 E CA -0.505 55.983 56.400 0.146 0.000 0.905 212 E CB 0.621 30.421 29.700 0.167 0.000 0.984 212 E HN 0.515 nan 8.360 nan 0.000 0.427 213 K N 1.408 121.881 120.400 0.123 0.000 2.276 213 K HA 0.083 4.403 4.320 0.000 0.000 0.283 213 K C -0.370 176.296 176.600 0.110 0.000 1.044 213 K CA -0.357 56.005 56.287 0.125 0.000 0.944 213 K CB 0.707 33.247 32.500 0.066 0.000 1.012 213 K HN 0.503 nan 8.250 nan 0.000 0.472 214 S N 3.352 119.126 115.700 0.124 0.000 2.584 214 S HA 0.111 4.581 4.470 0.000 0.000 0.270 214 S C -0.310 174.334 174.600 0.073 0.000 1.346 214 S CA -0.457 57.802 58.200 0.100 0.000 1.018 214 S CB 0.530 63.788 63.200 0.096 0.000 0.899 214 S HN 0.585 nan 8.310 nan 0.000 0.542 215 K N 1.211 121.648 120.400 0.061 0.000 2.298 215 K HA 0.154 4.474 4.320 0.000 0.000 0.280 215 K C 0.272 176.899 176.600 0.044 0.000 1.032 215 K CA -0.217 56.096 56.287 0.044 0.000 0.958 215 K CB 0.496 33.018 32.500 0.038 0.000 0.978 215 K HN 0.671 nan 8.250 nan 0.000 0.472 216 E N 1.789 122.012 120.200 0.037 0.000 2.502 216 E HA -0.052 4.299 4.350 0.000 0.000 0.261 216 E C -0.477 176.145 176.600 0.037 0.000 0.974 216 E CA -0.074 56.350 56.400 0.040 0.000 0.936 216 E CB 0.582 30.300 29.700 0.030 0.000 0.926 216 E HN 0.324 nan 8.360 nan 0.000 0.459 217 V N 1.401 121.339 119.914 0.040 0.000 2.628 217 V HA 0.633 4.753 4.120 0.000 0.000 0.306 217 V C -0.349 175.766 176.094 0.036 0.000 1.045 217 V CA -0.905 61.416 62.300 0.034 0.000 0.905 217 V CB 1.439 33.282 31.823 0.032 0.000 0.997 217 V HN 0.698 nan 8.190 nan 0.000 0.436 218 c N 4.602 123.219 118.600 0.028 0.000 2.779 218 c HA 0.819 5.389 4.570 0.000 0.000 0.314 218 c C -0.307 173.795 174.090 0.021 0.000 1.231 218 c CA -0.629 55.717 56.329 0.030 0.000 1.652 218 c CB 1.464 43.981 42.510 0.013 0.000 2.198 218 c HN 1.077 nan 8.230 nan 0.000 0.483 219 I N 1.690 122.280 120.570 0.033 0.000 2.686 219 I HA 0.570 4.740 4.170 0.000 0.000 0.295 219 I C -0.578 175.534 176.117 -0.008 0.000 1.114 219 I CA 0.176 61.484 61.300 0.014 0.000 1.038 219 I CB 2.361 40.375 38.000 0.024 0.000 1.238 219 I HN 0.908 nan 8.210 nan 0.000 0.420 220 T N 4.163 118.663 114.554 -0.090 0.000 2.807 220 T HA 0.544 4.894 4.350 0.000 0.000 0.279 220 T C 0.369 174.924 174.700 -0.242 0.000 0.993 220 T CA -0.519 61.434 62.100 -0.245 0.000 0.970 220 T CB 1.848 70.470 68.868 -0.410 0.000 0.950 220 T HN 0.492 nan 8.240 nan 0.000 0.441 221 I N 1.762 122.198 120.570 -0.224 0.000 3.025 221 I HA 0.380 4.550 4.170 0.000 0.000 0.236 221 I C 0.064 176.186 176.117 0.009 0.000 1.063 221 I CA 0.102 61.357 61.300 -0.075 0.000 1.476 221 I CB -0.028 38.001 38.000 0.049 0.000 1.331 221 I HN 0.613 nan 8.210 nan 0.000 0.457 222 F N 0.000 119.984 119.950 0.057 0.000 2.286 222 F HA 0.000 4.527 4.527 0.000 0.000 0.279 222 F CA 0.000 58.022 58.000 0.037 0.000 1.383 222 F CB 0.000 39.017 39.000 0.028 0.000 1.145 222 F HN 0.000 nan 8.300 nan 0.000 0.574