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 2a71_1_C DATA FIRST_RESID 11 DATA SEQUENCE KLSSDYSLPD LINTRKVPNN WQTGEQASLE EGRIVLTSNQ NSKGSLWLKQ DATA SEQUENCE GFDLKDSFTM EWTFRSVGYS GQTDGGISFW FVQDSNIPRD KQLYNGPVNY DATA SEQUENCE DGLQLLVDNN GPLGPTLRGQ LNDGQKPVDK TKIYDQSFAS cLMGYQDSSV DATA SEQUENCE PSTIRVTYDL EDDNLLKVQV DNKVcFQTRK VRFPSGSYRI GVTAQNGAVN DATA SEQUENCE NNAESFEIFK MQFFNGV 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 11 K HA 0.000 nan 4.320 nan 0.000 0.191 11 K C 0.000 176.787 176.600 0.312 0.000 0.988 11 K CA 0.000 56.403 56.287 0.193 0.000 0.838 11 K CB 0.000 32.573 32.500 0.122 0.000 1.064 12 L N 1.960 123.441 121.223 0.429 0.000 2.554 12 L HA 0.198 4.532 4.340 -0.008 0.000 0.293 12 L C -0.182 176.804 176.870 0.194 0.000 1.252 12 L CA 0.904 55.912 54.840 0.280 0.000 0.862 12 L CB 0.747 42.910 42.059 0.174 0.000 1.113 12 L HN 0.171 nan 8.230 nan 0.000 0.510 13 S N 2.505 118.317 115.700 0.187 0.000 2.640 13 S HA 0.297 4.762 4.470 -0.008 0.000 0.320 13 S C 0.717 175.418 174.600 0.168 0.000 1.097 13 S CA -0.038 58.310 58.200 0.246 0.000 1.092 13 S CB 1.325 64.802 63.200 0.463 0.000 0.988 13 S HN 0.860 nan 8.310 nan 0.000 0.470 14 S N 3.778 119.536 115.700 0.096 0.000 2.406 14 S HA -0.071 4.394 4.470 -0.008 0.000 0.228 14 S C 1.125 175.725 174.600 0.001 0.000 1.020 14 S CA 1.647 59.877 58.200 0.051 0.000 0.965 14 S CB -0.447 62.775 63.200 0.037 0.000 0.798 14 S HN 0.851 nan 8.310 nan 0.000 0.488 15 D N 0.213 120.567 120.400 -0.077 0.000 2.104 15 D HA -0.096 4.539 4.640 -0.008 0.000 0.194 15 D C 0.467 176.522 176.300 -0.408 0.000 0.994 15 D CA 1.359 55.179 54.000 -0.300 0.000 0.830 15 D CB -0.205 40.286 40.800 -0.514 0.000 0.959 15 D HN 0.575 nan 8.370 nan 0.000 0.452 16 Y N -0.159 120.088 120.300 -0.089 0.000 2.683 16 Y HA 0.441 4.986 4.550 -0.008 0.000 0.297 16 Y C 0.228 176.082 175.900 -0.078 0.000 1.147 16 Y CA -0.304 57.657 58.100 -0.233 0.000 1.274 16 Y CB 0.308 38.469 38.460 -0.497 0.000 1.143 16 Y HN -0.268 nan 8.280 nan 0.000 0.527 17 S N 0.726 116.522 115.700 0.160 0.000 2.599 17 S HA 0.602 5.067 4.470 -0.008 0.000 0.294 17 S C -1.514 173.326 174.600 0.401 0.000 1.094 17 S CA -0.640 57.694 58.200 0.223 0.000 0.931 17 S CB 1.819 65.073 63.200 0.090 0.000 1.093 17 S HN 0.147 nan 8.310 nan 0.000 0.488 18 L N 3.868 125.240 121.223 0.248 0.000 2.324 18 L HA 0.532 4.867 4.340 -0.008 0.000 0.274 18 L C -2.703 174.154 176.870 -0.021 0.000 1.012 18 L CA -1.907 52.972 54.840 0.066 0.000 0.859 18 L CB 0.816 42.641 42.059 -0.390 0.000 1.224 18 L HN 0.302 nan 8.230 nan 0.000 0.429 19 P HA -0.020 nan 4.420 nan 0.000 0.266 19 P C -0.717 176.583 177.300 -0.001 0.000 1.195 19 P CA -0.100 63.007 63.100 0.010 0.000 0.768 19 P CB 0.391 32.109 31.700 0.030 0.000 0.838 20 D N 2.697 123.106 120.400 0.015 0.000 2.554 20 D HA -0.093 4.542 4.640 -0.008 0.000 0.251 20 D C 0.907 177.236 176.300 0.049 0.000 1.213 20 D CA 0.540 54.565 54.000 0.042 0.000 0.900 20 D CB 0.350 41.175 40.800 0.042 0.000 1.135 20 D HN 0.348 nan 8.370 nan 0.000 0.522 21 L N 4.824 126.086 121.223 0.065 0.000 2.711 21 L HA 0.042 4.377 4.340 -0.008 0.000 0.242 21 L C 1.397 178.315 176.870 0.079 0.000 1.153 21 L CA -0.282 54.588 54.840 0.050 0.000 0.898 21 L CB -0.305 41.765 42.059 0.018 0.000 1.044 21 L HN 0.445 nan 8.230 nan 0.000 0.437 22 I N 0.776 121.400 120.570 0.090 0.000 2.813 22 I HA -0.105 4.060 4.170 -0.008 0.000 0.287 22 I C 0.742 176.887 176.117 0.047 0.000 1.196 22 I CA 0.376 61.719 61.300 0.072 0.000 1.421 22 I CB 0.234 38.264 38.000 0.050 0.000 1.365 22 I HN 0.306 nan 8.210 nan 0.000 0.591 23 N N 3.197 121.922 118.700 0.041 0.000 2.708 23 N HA -0.181 4.554 4.740 -0.008 0.000 0.251 23 N C -0.736 174.792 175.510 0.030 0.000 1.017 23 N CA 1.110 54.179 53.050 0.031 0.000 0.742 23 N CB -1.427 37.075 38.487 0.025 0.000 0.943 23 N HN 0.589 nan 8.380 nan 0.000 0.539 24 T N -0.098 114.476 114.554 0.033 0.000 2.797 24 T HA 0.355 4.700 4.350 -0.008 0.000 0.279 24 T C 1.386 176.101 174.700 0.026 0.000 0.991 24 T CA -0.737 61.380 62.100 0.028 0.000 0.979 24 T CB 2.459 71.343 68.868 0.026 0.000 0.943 24 T HN 0.003 nan 8.240 nan 0.000 0.444 25 R N 2.052 122.567 120.500 0.025 0.000 2.060 25 R HA 0.242 4.577 4.340 -0.008 0.000 0.218 25 R C 0.515 176.829 176.300 0.024 0.000 1.200 25 R CA 0.874 56.988 56.100 0.024 0.000 0.935 25 R CB -0.023 30.291 30.300 0.023 0.000 0.814 25 R HN 0.500 nan 8.270 nan 0.000 0.460 26 K N 0.436 120.852 120.400 0.027 0.000 2.306 26 K HA 0.342 4.657 4.320 -0.008 0.000 0.236 26 K C -0.536 176.086 176.600 0.037 0.000 1.013 26 K CA -0.791 55.514 56.287 0.030 0.000 0.857 26 K CB 2.220 34.739 32.500 0.032 0.000 1.214 26 K HN -0.145 nan 8.250 nan 0.000 0.449 27 V N 3.250 123.191 119.914 0.045 0.000 2.529 27 V HA 0.040 4.155 4.120 -0.008 0.000 0.292 27 V C -2.054 174.096 176.094 0.094 0.000 1.028 27 V CA -1.217 61.119 62.300 0.059 0.000 1.074 27 V CB -0.065 31.805 31.823 0.078 0.000 0.958 27 V HN 0.642 nan 8.190 nan 0.000 0.481 28 P HA -0.032 nan 4.420 nan 0.000 0.264 28 P C 0.787 178.194 177.300 0.178 0.000 1.179 28 P CA 0.306 63.498 63.100 0.154 0.000 0.763 28 P CB 0.376 32.208 31.700 0.219 0.000 0.806 29 N N 3.406 122.173 118.700 0.111 0.000 2.289 29 N HA -0.182 4.553 4.740 -0.008 0.000 0.184 29 N C 1.210 176.757 175.510 0.062 0.000 1.016 29 N CA 1.432 54.528 53.050 0.077 0.000 0.872 29 N CB -0.475 38.036 38.487 0.039 0.000 0.973 29 N HN 0.394 nan 8.380 nan 0.000 0.433 30 N N -1.132 117.596 118.700 0.048 0.000 2.512 30 N HA -0.119 4.616 4.740 -0.008 0.000 0.183 30 N C -0.331 175.082 175.510 -0.163 0.000 1.073 30 N CA 0.398 53.398 53.050 -0.083 0.000 0.911 30 N CB -0.342 38.043 38.487 -0.169 0.000 0.964 30 N HN 0.252 nan 8.380 nan 0.000 0.447 31 W N 0.655 121.977 121.300 0.036 0.000 2.578 31 W HA 0.503 5.157 4.660 -0.009 0.000 0.346 31 W C 0.167 176.731 176.519 0.075 0.000 1.075 31 W CA -0.782 56.607 57.345 0.073 0.000 1.233 31 W CB 1.219 30.724 29.460 0.074 0.000 1.358 31 W HN -0.164 nan 8.180 nan 0.000 0.574 32 Q N 2.178 122.206 119.800 0.381 0.000 2.275 32 Q HA 0.284 4.619 4.340 -0.008 0.000 0.266 32 Q C -0.233 175.932 176.000 0.275 0.000 1.002 32 Q CA -0.351 55.604 55.803 0.254 0.000 0.761 32 Q CB 1.572 30.415 28.738 0.175 0.000 1.255 32 Q HN 0.624 nan 8.270 nan 0.000 0.446 33 T N 0.313 114.985 114.554 0.197 0.000 2.726 33 T HA 0.774 5.119 4.350 -0.008 0.000 0.294 33 T C 0.483 175.270 174.700 0.147 0.000 1.013 33 T CA 0.052 62.247 62.100 0.159 0.000 0.996 33 T CB 1.393 70.320 68.868 0.098 0.000 1.016 33 T HN 0.649 nan 8.240 nan 0.000 0.529 34 G N -0.818 108.058 108.800 0.127 0.000 2.677 34 G HA2 0.554 4.509 3.960 -0.008 0.000 0.291 34 G HA3 0.554 4.509 3.960 -0.008 0.000 0.291 34 G C -0.876 174.071 174.900 0.079 0.000 1.435 34 G CA -0.545 44.621 45.100 0.110 0.000 0.826 34 G HN 0.804 nan 8.290 nan 0.000 0.491 35 E N -0.635 119.601 120.200 0.060 0.000 3.360 35 E HA -0.317 4.028 4.350 -0.008 0.000 0.397 35 E C 1.109 177.733 176.600 0.039 0.000 1.549 35 E CA 2.010 58.436 56.400 0.044 0.000 1.539 35 E CB -0.518 29.208 29.700 0.044 0.000 1.621 35 E HN 0.608 nan 8.360 nan 0.000 0.465 36 Q N 0.573 120.395 119.800 0.036 0.000 2.237 36 Q HA 0.495 4.830 4.340 -0.008 0.000 0.252 36 Q C -0.948 175.071 176.000 0.032 0.000 0.877 36 Q CA 0.214 56.036 55.803 0.031 0.000 1.011 36 Q CB 0.419 29.175 28.738 0.029 0.000 1.118 36 Q HN 0.403 nan 8.270 nan 0.000 0.458 37 A N 0.480 123.321 122.820 0.036 0.000 2.302 37 A HA 0.714 5.029 4.320 -0.008 0.000 0.285 37 A C -0.196 177.404 177.584 0.027 0.000 1.105 37 A CA -0.162 51.893 52.037 0.029 0.000 0.816 37 A CB 0.805 19.826 19.000 0.035 0.000 1.067 37 A HN 0.391 nan 8.150 nan 0.000 0.489 38 S N 0.178 115.887 115.700 0.015 0.000 2.587 38 S HA 0.532 4.997 4.470 -0.008 0.000 0.269 38 S C -1.210 173.390 174.600 -0.000 0.000 1.154 38 S CA -0.685 57.523 58.200 0.014 0.000 0.824 38 S CB 0.630 63.840 63.200 0.015 0.000 1.118 38 S HN 0.795 nan 8.310 nan 0.000 0.462 39 L N 1.903 123.129 121.223 0.004 0.000 2.259 39 L HA 0.475 4.810 4.340 -0.008 0.000 0.288 39 L C 0.454 177.327 176.870 0.005 0.000 1.051 39 L CA -0.108 54.730 54.840 -0.003 0.000 0.824 39 L CB 0.552 42.613 42.059 0.004 0.000 1.206 39 L HN 0.840 nan 8.230 nan 0.000 0.429 40 E N 2.044 122.245 120.200 0.002 0.000 3.400 40 E HA 0.112 4.456 4.350 -0.008 0.000 0.416 40 E C -0.469 176.145 176.600 0.023 0.000 0.439 40 E CA -0.755 55.653 56.400 0.013 0.000 2.569 40 E CB 0.355 30.062 29.700 0.013 0.000 2.190 40 E HN 0.349 nan 8.360 nan 0.000 0.497 41 E N 0.458 120.679 120.200 0.035 0.000 1.881 41 E HA 0.171 4.516 4.350 -0.008 0.000 0.264 41 E C -0.295 176.350 176.600 0.074 0.000 1.243 41 E CA 0.544 56.973 56.400 0.049 0.000 0.965 41 E CB -0.417 29.313 29.700 0.050 0.000 1.055 41 E HN 0.684 nan 8.360 nan 0.000 0.412 42 G N 4.349 113.188 108.800 0.065 0.000 2.323 42 G HA2 -0.331 3.624 3.960 -0.008 0.000 0.292 42 G HA3 -0.331 3.624 3.960 -0.008 0.000 0.292 42 G C -0.081 174.902 174.900 0.139 0.000 1.040 42 G CA 0.983 46.137 45.100 0.089 0.000 0.942 42 G HN 0.600 nan 8.290 nan 0.000 0.506 43 R N -1.749 118.785 120.500 0.055 0.000 2.765 43 R HA 0.543 4.878 4.340 -0.008 0.000 0.277 43 R C -1.657 174.565 176.300 -0.130 0.000 1.028 43 R CA -1.252 54.805 56.100 -0.071 0.000 0.860 43 R CB 0.627 30.800 30.300 -0.213 0.000 1.270 43 R HN 0.245 nan 8.270 nan 0.000 0.484 44 I N 2.209 122.652 120.570 -0.212 0.000 2.321 44 I HA 0.271 4.436 4.170 -0.008 0.000 0.291 44 I C -0.301 175.730 176.117 -0.144 0.000 0.998 44 I CA -1.099 60.117 61.300 -0.139 0.000 1.227 44 I CB 1.995 39.921 38.000 -0.124 0.000 1.368 44 I HN 0.292 nan 8.210 nan 0.000 0.466 45 V N 7.637 127.505 119.914 -0.076 0.000 2.407 45 V HA 0.203 4.318 4.120 -0.008 0.000 0.278 45 V C 0.925 177.018 176.094 -0.002 0.000 1.037 45 V CA -0.331 61.947 62.300 -0.036 0.000 0.900 45 V CB 1.455 33.272 31.823 -0.011 0.000 0.983 45 V HN 0.693 nan 8.190 nan 0.000 0.459 46 L N 3.274 124.514 121.223 0.027 0.000 2.249 46 L HA 0.155 4.490 4.340 -0.008 0.000 0.207 46 L C 0.989 177.899 176.870 0.068 0.000 1.090 46 L CA 0.837 55.698 54.840 0.035 0.000 0.802 46 L CB 0.133 42.199 42.059 0.011 0.000 0.947 46 L HN 0.863 nan 8.230 nan 0.000 0.453 47 T N -3.832 110.786 114.554 0.107 0.000 3.031 47 T HA 0.381 4.726 4.350 -0.008 0.000 0.305 47 T C 0.293 175.036 174.700 0.072 0.000 0.985 47 T CA -0.179 61.985 62.100 0.106 0.000 1.008 47 T CB 1.788 70.769 68.868 0.188 0.000 1.005 47 T HN 0.091 nan 8.240 nan 0.000 0.444 48 S N 3.127 118.854 115.700 0.044 0.000 2.620 48 S HA 0.249 4.714 4.470 -0.008 0.000 0.234 48 S C 0.669 175.280 174.600 0.019 0.000 1.064 48 S CA -0.307 57.909 58.200 0.027 0.000 0.920 48 S CB -0.395 62.818 63.200 0.022 0.000 0.826 48 S HN 0.627 nan 8.310 nan 0.000 0.557 49 N N 2.567 121.279 118.700 0.019 0.000 2.467 49 N HA 0.253 4.988 4.740 -0.008 0.000 0.262 49 N C -0.519 174.993 175.510 0.003 0.000 1.234 49 N CA -0.060 52.996 53.050 0.010 0.000 0.952 49 N CB 0.062 38.556 38.487 0.010 0.000 1.158 49 N HN 0.478 nan 8.380 nan 0.000 0.463 50 Q N 0.913 120.708 119.800 -0.008 0.000 2.286 50 Q HA -0.009 4.326 4.340 -0.008 0.000 0.290 50 Q C 0.057 176.050 176.000 -0.011 0.000 1.049 50 Q CA 0.279 56.069 55.803 -0.023 0.000 0.923 50 Q CB 0.083 28.805 28.738 -0.026 0.000 1.183 50 Q HN 0.423 nan 8.270 nan 0.000 0.383 51 N N 0.740 119.432 118.700 -0.013 0.000 2.758 51 N HA -0.163 4.572 4.740 -0.008 0.000 0.248 51 N C -1.416 174.100 175.510 0.010 0.000 1.076 51 N CA 0.963 54.012 53.050 -0.002 0.000 0.696 51 N CB -0.848 37.634 38.487 -0.008 0.000 0.979 51 N HN 0.678 nan 8.380 nan 0.000 0.550 52 S N -0.666 115.048 115.700 0.025 0.000 2.690 52 S HA 0.772 5.237 4.470 -0.008 0.000 0.291 52 S C -0.137 174.489 174.600 0.043 0.000 1.138 52 S CA -0.650 57.569 58.200 0.032 0.000 1.013 52 S CB 2.734 65.956 63.200 0.037 0.000 1.053 52 S HN 0.221 nan 8.310 nan 0.000 0.539 53 K N -0.019 120.402 120.400 0.036 0.000 2.501 53 K HA 0.644 4.959 4.320 -0.008 0.000 0.252 53 K C -0.673 175.948 176.600 0.036 0.000 0.934 53 K CA -0.755 55.553 56.287 0.034 0.000 0.797 53 K CB 2.459 34.973 32.500 0.023 0.000 1.270 53 K HN 0.903 nan 8.250 nan 0.000 0.431 54 G N 0.270 109.089 108.800 0.031 0.000 2.619 54 G HA2 0.606 4.561 3.960 -0.008 0.000 0.296 54 G HA3 0.606 4.561 3.960 -0.008 0.000 0.296 54 G C -1.223 173.691 174.900 0.022 0.000 1.334 54 G CA -0.568 44.551 45.100 0.031 0.000 0.934 54 G HN 0.478 nan 8.290 nan 0.000 0.476 55 S N -0.825 114.907 115.700 0.054 0.000 2.564 55 S HA 0.785 5.250 4.470 -0.008 0.000 0.274 55 S C -1.666 172.990 174.600 0.094 0.000 1.124 55 S CA -0.763 57.479 58.200 0.070 0.000 0.869 55 S CB 2.128 65.468 63.200 0.234 0.000 1.105 55 S HN 1.561 nan 8.310 nan 0.000 0.472 56 L N 2.215 123.450 121.223 0.020 0.000 2.680 56 L HA 0.676 5.011 4.340 -0.008 0.000 0.260 56 L C -2.226 174.811 176.870 0.279 0.000 0.975 56 L CA -0.129 54.821 54.840 0.184 0.000 0.920 56 L CB 0.562 42.675 42.059 0.090 0.000 1.234 56 L HN 0.913 nan 8.230 nan 0.000 0.429 57 W N 3.885 125.442 121.300 0.427 0.000 2.762 57 W HA 0.715 5.369 4.660 -0.009 0.000 0.355 57 W C -0.414 176.187 176.519 0.138 0.000 1.124 57 W CA -0.726 56.819 57.345 0.333 0.000 1.141 57 W CB 1.412 30.944 29.460 0.120 0.000 1.432 57 W HN 0.269 nan 8.180 nan 0.000 0.586 58 L N 1.933 123.193 121.223 0.061 0.000 2.417 58 L HA 0.178 4.513 4.340 -0.008 0.000 0.268 58 L C 1.425 178.227 176.870 -0.114 0.000 1.158 58 L CA -0.260 54.337 54.840 -0.405 0.000 0.819 58 L CB 0.738 42.507 42.059 -0.484 0.000 1.112 58 L HN 0.537 nan 8.230 nan 0.000 0.458 59 K N 0.751 121.047 120.400 -0.172 0.000 2.076 59 K HA -0.023 4.292 4.320 -0.008 0.000 0.204 59 K C 0.224 176.768 176.600 -0.094 0.000 1.051 59 K CA 0.762 56.995 56.287 -0.089 0.000 0.949 59 K CB 0.201 32.651 32.500 -0.083 0.000 0.726 59 K HN 0.521 nan 8.250 nan 0.000 0.443 60 Q N -0.331 119.400 119.800 -0.116 0.000 2.240 60 Q HA 0.403 4.738 4.340 -0.008 0.000 0.260 60 Q C 0.211 176.211 176.000 -0.001 0.000 1.018 60 Q CA -0.556 55.205 55.803 -0.071 0.000 0.898 60 Q CB 0.958 29.642 28.738 -0.090 0.000 1.301 60 Q HN 0.110 nan 8.270 nan 0.000 0.469 61 G N -0.249 108.570 108.800 0.032 0.000 2.461 61 G HA2 0.512 4.467 3.960 -0.008 0.000 0.329 61 G HA3 0.512 4.467 3.960 -0.008 0.000 0.329 61 G C -1.521 173.470 174.900 0.153 0.000 1.170 61 G CA -0.447 44.684 45.100 0.050 0.000 0.935 61 G HN 0.367 nan 8.290 nan 0.000 0.492 62 F N 0.887 120.731 119.950 -0.177 0.000 2.410 62 F HA 0.428 4.950 4.527 -0.009 0.000 0.349 62 F C -0.232 175.463 175.800 -0.176 0.000 1.117 62 F CA -1.228 56.515 58.000 -0.429 0.000 1.104 62 F CB 1.690 40.232 39.000 -0.762 0.000 1.122 62 F HN 0.311 nan 8.300 nan 0.000 0.483 63 D N 6.142 126.055 120.400 -0.810 0.000 2.295 63 D HA 0.164 4.799 4.640 -0.008 0.000 0.248 63 D C -0.716 175.053 176.300 -0.885 0.000 1.154 63 D CA 0.003 53.647 54.000 -0.594 0.000 0.857 63 D CB 0.760 41.365 40.800 -0.324 0.000 1.117 63 D HN 0.621 nan 8.370 nan 0.000 0.468 64 L N 5.264 126.298 121.223 -0.314 0.000 2.312 64 L HA 0.207 4.542 4.340 -0.008 0.000 0.287 64 L C 1.141 178.060 176.870 0.081 0.000 1.091 64 L CA -0.111 54.728 54.840 -0.001 0.000 0.846 64 L CB 0.334 42.552 42.059 0.265 0.000 1.219 64 L HN 0.519 nan 8.230 nan 0.000 0.439 65 K N 2.143 122.595 120.400 0.086 0.000 2.267 65 K HA 0.198 4.513 4.320 -0.008 0.000 0.213 65 K C -0.121 176.587 176.600 0.181 0.000 1.060 65 K CA 0.002 56.350 56.287 0.103 0.000 0.935 65 K CB 0.248 32.780 32.500 0.053 0.000 1.096 65 K HN 0.625 nan 8.250 nan 0.000 0.468 66 D N 0.347 120.888 120.400 0.235 0.000 2.898 66 D HA 0.212 4.846 4.640 -0.008 0.000 0.266 66 D C -0.576 175.953 176.300 0.382 0.000 1.173 66 D CA -0.778 53.375 54.000 0.255 0.000 1.078 66 D CB 0.493 41.388 40.800 0.157 0.000 1.326 66 D HN -0.102 nan 8.370 nan 0.000 0.622 67 S N -1.145 114.717 115.700 0.270 0.000 2.555 67 S HA 0.353 4.818 4.470 -0.008 0.000 0.264 67 S C -0.244 174.597 174.600 0.402 0.000 1.378 67 S CA 0.221 58.578 58.200 0.261 0.000 0.996 67 S CB -0.433 62.794 63.200 0.044 0.000 0.869 67 S HN 0.542 nan 8.310 nan 0.000 0.546 68 F N -2.452 117.528 119.950 0.049 0.000 3.052 68 F HA 0.754 5.277 4.527 -0.007 0.000 0.323 68 F C -1.135 174.494 175.800 -0.285 0.000 1.178 68 F CA -0.944 56.922 58.000 -0.223 0.000 0.892 68 F CB 1.460 40.184 39.000 -0.460 0.000 1.416 68 F HN 0.383 nan 8.300 nan 0.000 0.488 69 T N 2.233 116.559 114.554 -0.380 0.000 3.705 69 T HA 0.420 4.765 4.350 -0.008 0.000 0.342 69 T C -1.562 172.994 174.700 -0.240 0.000 1.043 69 T CA -0.316 61.602 62.100 -0.303 0.000 1.071 69 T CB 1.263 70.082 68.868 -0.082 0.000 1.124 69 T HN 0.889 nan 8.240 nan 0.000 0.467 70 M N 3.158 122.698 119.600 -0.101 0.000 2.253 70 M HA 0.510 4.985 4.480 -0.008 0.000 0.314 70 M C -1.168 175.119 176.300 -0.022 0.000 1.019 70 M CA -0.361 54.953 55.300 0.023 0.000 0.932 70 M CB 1.310 34.078 32.600 0.279 0.000 1.606 70 M HN 0.459 nan 8.290 nan 0.000 0.430 71 E N 4.089 124.224 120.200 -0.109 0.000 2.185 71 E HA 0.272 4.617 4.350 -0.008 0.000 0.261 71 E C -1.955 174.538 176.600 -0.179 0.000 0.879 71 E CA -0.382 55.976 56.400 -0.070 0.000 0.756 71 E CB 1.524 31.219 29.700 -0.009 0.000 1.152 71 E HN 0.612 nan 8.360 nan 0.000 0.416 72 W N 1.467 122.729 121.300 -0.065 0.000 2.551 72 W HA 0.336 4.990 4.660 -0.009 0.000 0.330 72 W C -0.161 176.396 176.519 0.064 0.000 1.063 72 W CA -0.367 56.947 57.345 -0.051 0.000 1.222 72 W CB 2.117 31.356 29.460 -0.367 0.000 1.349 72 W HN 0.212 nan 8.180 nan 0.000 0.536 73 T N 4.959 119.789 114.554 0.459 0.000 2.864 73 T HA 0.450 4.795 4.350 -0.008 0.000 0.299 73 T C -0.883 174.203 174.700 0.644 0.000 1.011 73 T CA -0.491 61.882 62.100 0.454 0.000 0.975 73 T CB 0.108 69.153 68.868 0.294 0.000 0.962 73 T HN 0.309 nan 8.240 nan 0.000 0.448 74 F N 1.214 121.403 119.950 0.398 0.000 2.764 74 F HA 0.928 5.449 4.527 -0.009 0.000 0.347 74 F C -0.594 175.467 175.800 0.434 0.000 1.151 74 F CA -1.587 56.654 58.000 0.402 0.000 1.021 74 F CB 1.756 40.990 39.000 0.390 0.000 1.438 74 F HN 0.473 nan 8.300 nan 0.000 0.516 75 R N 0.755 121.305 120.500 0.083 0.000 2.725 75 R HA 0.406 4.740 4.340 -0.008 0.000 0.254 75 R C -2.168 174.177 176.300 0.074 0.000 1.076 75 R CA -0.525 55.518 56.100 -0.096 0.000 0.940 75 R CB 1.910 32.345 30.300 0.226 0.000 1.260 75 R HN 0.968 nan 8.270 nan 0.000 0.466 76 S N 3.531 119.240 115.700 0.015 0.000 2.566 76 S HA 0.540 5.005 4.470 -0.008 0.000 0.324 76 S C -0.509 174.062 174.600 -0.047 0.000 1.081 76 S CA -0.441 57.734 58.200 -0.042 0.000 1.105 76 S CB 0.856 64.083 63.200 0.045 0.000 0.981 76 S HN 0.520 nan 8.310 nan 0.000 0.464 77 V N 2.519 122.400 119.914 -0.056 0.000 3.103 77 V HA 0.969 5.084 4.120 -0.008 0.000 0.318 77 V C 1.059 177.139 176.094 -0.024 0.000 1.114 77 V CA 0.212 62.496 62.300 -0.027 0.000 1.020 77 V CB 0.748 32.576 31.823 0.008 0.000 1.085 77 V HN 1.563 nan 8.190 nan 0.000 0.446 78 G N 0.380 109.182 108.800 0.003 0.000 2.179 78 G HA2 -0.254 3.701 3.960 -0.008 0.000 0.260 78 G HA3 -0.254 3.701 3.960 -0.008 0.000 0.260 78 G C -0.450 174.524 174.900 0.122 0.000 0.977 78 G CA 0.940 46.063 45.100 0.039 0.000 0.641 78 G HN 2.183 nan 8.290 nan 0.000 0.533 79 Y N -0.419 119.841 120.300 -0.067 0.000 2.521 79 Y HA 0.531 5.075 4.550 -0.009 0.000 0.326 79 Y C -0.948 174.910 175.900 -0.070 0.000 1.176 79 Y CA -0.436 57.630 58.100 -0.056 0.000 1.079 79 Y CB 1.498 39.931 38.460 -0.044 0.000 1.341 79 Y HN 0.689 nan 8.280 nan 0.000 0.456 80 S N 3.983 119.146 115.700 -0.896 0.000 2.789 80 S HA 0.859 5.324 4.470 -0.008 0.000 0.286 80 S C -0.841 173.295 174.600 -0.774 0.000 1.153 80 S CA 0.410 58.241 58.200 -0.615 0.000 1.084 80 S CB 0.437 63.419 63.200 -0.364 0.000 1.036 80 S HN 1.677 nan 8.310 nan 0.000 0.484 81 G N 2.777 111.316 108.800 -0.435 0.000 2.384 81 G HA2 0.233 4.188 3.960 -0.008 0.000 0.300 81 G HA3 0.233 4.188 3.960 -0.008 0.000 0.300 81 G C -1.508 173.468 174.900 0.128 0.000 1.582 81 G CA -0.873 44.140 45.100 -0.145 0.000 0.875 81 G HN 0.754 nan 8.290 nan 0.000 0.628 82 Q N 0.382 120.242 119.800 0.100 0.000 2.255 82 Q HA 0.461 4.796 4.340 -0.008 0.000 0.280 82 Q C 0.436 176.550 176.000 0.190 0.000 1.068 82 Q CA 0.702 56.582 55.803 0.128 0.000 0.911 82 Q CB 0.283 29.064 28.738 0.072 0.000 1.157 82 Q HN 0.853 nan 8.270 nan 0.000 0.380 83 T N -0.297 114.388 114.554 0.220 0.000 2.901 83 T HA 0.187 4.532 4.350 -0.008 0.000 0.293 83 T C 0.510 175.329 174.700 0.199 0.000 1.084 83 T CA -0.474 61.740 62.100 0.190 0.000 1.008 83 T CB 1.250 70.222 68.868 0.174 0.000 1.170 83 T HN 0.699 nan 8.240 nan 0.000 0.509 84 D N 0.144 120.636 120.400 0.153 0.000 2.378 84 D HA 0.089 4.724 4.640 -0.008 0.000 0.227 84 D C 0.922 177.328 176.300 0.176 0.000 1.012 84 D CA -0.247 53.844 54.000 0.151 0.000 0.905 84 D CB -0.523 40.320 40.800 0.072 0.000 0.895 84 D HN 0.712 nan 8.370 nan 0.000 0.532 85 G N -0.578 108.362 108.800 0.233 0.000 2.621 85 G HA2 0.490 4.445 3.960 -0.008 0.000 0.271 85 G HA3 0.490 4.445 3.960 -0.008 0.000 0.271 85 G C 0.111 175.253 174.900 0.404 0.000 1.236 85 G CA 0.033 45.312 45.100 0.298 0.000 0.958 85 G HN 0.458 nan 8.290 nan 0.000 0.512 86 G N -1.529 107.425 108.800 0.258 0.000 2.404 86 G HA2 0.428 4.383 3.960 -0.008 0.000 0.298 86 G HA3 0.428 4.383 3.960 -0.008 0.000 0.298 86 G C -1.642 172.847 174.900 -0.684 0.000 1.577 86 G CA -0.617 44.431 45.100 -0.087 0.000 0.847 86 G HN 0.896 nan 8.290 nan 0.000 0.598 87 I N 0.740 120.703 120.570 -1.011 0.000 2.530 87 I HA 0.816 4.981 4.170 -0.008 0.000 0.297 87 I C -0.142 175.354 176.117 -1.035 0.000 1.011 87 I CA -0.847 59.784 61.300 -1.114 0.000 1.107 87 I CB 2.070 39.336 38.000 -1.222 0.000 1.285 87 I HN 0.760 nan 8.210 nan 0.000 0.436 88 S N 6.717 121.755 115.700 -1.103 0.000 2.571 88 S HA 0.618 5.083 4.470 -0.008 0.000 0.284 88 S C -1.301 172.437 174.600 -1.437 0.000 1.128 88 S CA -0.569 56.932 58.200 -1.164 0.000 0.970 88 S CB 0.906 63.467 63.200 -1.065 0.000 1.039 88 S HN 0.450 nan 8.310 nan 0.000 0.485 89 F N 2.392 121.704 119.950 -1.064 0.000 2.443 89 F HA 0.687 5.209 4.527 -0.007 0.000 0.335 89 F C -0.354 175.023 175.800 -0.705 0.000 1.104 89 F CA -0.838 56.597 58.000 -0.942 0.000 1.013 89 F CB 1.188 39.591 39.000 -0.995 0.000 1.136 89 F HN 0.545 nan 8.300 nan 0.000 0.470 90 W N 3.066 124.325 121.300 -0.069 0.000 2.736 90 W HA 0.561 5.216 4.660 -0.008 0.000 0.335 90 W C -1.275 175.441 176.519 0.329 0.000 1.059 90 W CA -0.757 56.631 57.345 0.071 0.000 1.226 90 W CB 1.715 31.178 29.460 0.005 0.000 1.416 90 W HN 0.285 nan 8.180 nan 0.000 0.505 91 F N 4.875 125.090 119.950 0.442 0.000 2.824 91 F HA 0.517 5.039 4.527 -0.007 0.000 0.375 91 F C -0.812 175.251 175.800 0.439 0.000 1.190 91 F CA -1.031 57.164 58.000 0.325 0.000 1.180 91 F CB 0.359 39.434 39.000 0.126 0.000 1.477 91 F HN 0.097 nan 8.300 nan 0.000 0.542 92 V N 1.571 121.672 119.914 0.312 0.000 2.876 92 V HA 0.567 4.682 4.120 -0.008 0.000 0.312 92 V C -0.633 175.445 176.094 -0.027 0.000 1.085 92 V CA -0.994 61.488 62.300 0.303 0.000 0.945 92 V CB 1.690 33.739 31.823 0.377 0.000 1.017 92 V HN 0.584 nan 8.190 nan 0.000 0.428 93 Q N 1.785 121.436 119.800 -0.248 0.000 2.314 93 Q HA 0.452 4.787 4.340 -0.008 0.000 0.258 93 Q C -0.971 174.867 176.000 -0.271 0.000 0.954 93 Q CA 0.255 55.753 55.803 -0.509 0.000 0.890 93 Q CB 0.814 29.217 28.738 -0.558 0.000 1.210 93 Q HN 0.964 nan 8.270 nan 0.000 0.410 94 D N 0.294 120.531 120.400 -0.271 0.000 2.755 94 D HA -0.023 4.612 4.640 -0.008 0.000 0.277 94 D C -0.172 176.013 176.300 -0.191 0.000 1.261 94 D CA -0.213 53.660 54.000 -0.211 0.000 0.759 94 D CB 1.551 42.215 40.800 -0.225 0.000 1.279 94 D HN 0.511 nan 8.370 nan 0.000 0.420 95 S N 0.303 115.905 115.700 -0.163 0.000 2.383 95 S HA -0.068 4.396 4.470 -0.008 0.000 0.227 95 S C 0.679 175.190 174.600 -0.147 0.000 1.026 95 S CA 1.875 59.991 58.200 -0.139 0.000 0.981 95 S CB -0.110 63.020 63.200 -0.118 0.000 0.818 95 S HN 0.532 nan 8.310 nan 0.000 0.472 96 N N -0.967 117.624 118.700 -0.181 0.000 3.449 96 N HA 0.269 5.004 4.740 -0.008 0.000 0.312 96 N C -1.111 174.211 175.510 -0.313 0.000 1.582 96 N CA -0.827 52.100 53.050 -0.204 0.000 0.850 96 N CB -0.310 38.078 38.487 -0.164 0.000 1.822 96 N HN 0.095 nan 8.380 nan 0.000 0.577 97 I N 1.084 121.434 120.570 -0.367 0.000 3.085 97 I HA -0.049 4.116 4.170 -0.008 0.000 0.302 97 I C -1.854 173.866 176.117 -0.661 0.000 1.234 97 I CA -0.295 60.611 61.300 -0.656 0.000 1.396 97 I CB -0.532 37.150 38.000 -0.529 0.000 1.385 97 I HN 0.352 nan 8.210 nan 0.000 0.533 98 P HA -0.010 nan 4.420 nan 0.000 0.260 98 P C 0.397 177.425 177.300 -0.453 0.000 1.172 98 P CA 0.279 63.028 63.100 -0.585 0.000 0.760 98 P CB 0.497 31.800 31.700 -0.662 0.000 0.773 99 R N 1.855 122.182 120.500 -0.289 0.000 2.062 99 R HA -0.087 4.248 4.340 -0.008 0.000 0.231 99 R C 0.634 176.838 176.300 -0.160 0.000 1.136 99 R CA 1.001 56.982 56.100 -0.200 0.000 0.948 99 R CB -0.363 29.849 30.300 -0.146 0.000 0.845 99 R HN 0.587 nan 8.270 nan 0.000 0.430 100 D N 0.605 120.917 120.400 -0.148 0.000 2.449 100 D HA -0.060 4.575 4.640 -0.008 0.000 0.236 100 D C 0.013 176.255 176.300 -0.097 0.000 1.149 100 D CA 0.705 54.644 54.000 -0.101 0.000 0.878 100 D CB 0.622 41.375 40.800 -0.080 0.000 1.198 100 D HN -0.103 nan 8.370 nan 0.000 0.446 101 K N 2.646 123.015 120.400 -0.052 0.000 2.860 101 K HA 0.071 4.386 4.320 -0.008 0.000 0.204 101 K C 0.069 176.668 176.600 -0.003 0.000 1.127 101 K CA -0.019 56.254 56.287 -0.022 0.000 1.050 101 K CB 0.821 33.314 32.500 -0.012 0.000 0.745 101 K HN 0.552 nan 8.250 nan 0.000 0.459 102 Q N 0.127 119.929 119.800 0.002 0.000 2.352 102 Q HA 0.136 4.471 4.340 -0.008 0.000 0.212 102 Q C 0.006 176.015 176.000 0.014 0.000 0.888 102 Q CA 0.152 55.957 55.803 0.002 0.000 0.934 102 Q CB 0.540 29.281 28.738 0.005 0.000 1.093 102 Q HN 0.029 nan 8.270 nan 0.000 0.523 103 L N -0.124 121.152 121.223 0.089 0.000 2.337 103 L HA 0.229 4.564 4.340 -0.008 0.000 0.269 103 L C -1.137 175.938 176.870 0.341 0.000 1.018 103 L CA -0.485 54.468 54.840 0.188 0.000 0.876 103 L CB -0.015 42.250 42.059 0.344 0.000 1.236 103 L HN 0.175 nan 8.230 nan 0.000 0.436 104 Y N 3.641 123.995 120.300 0.089 0.000 3.721 104 Y HA -0.324 4.221 4.550 -0.008 0.000 0.218 104 Y C 1.382 177.324 175.900 0.070 0.000 1.188 104 Y CA 1.038 59.161 58.100 0.037 0.000 1.607 104 Y CB -2.009 36.427 38.460 -0.040 0.000 1.496 104 Y HN 0.964 nan 8.280 nan 0.000 0.626 105 N N -1.979 116.799 118.700 0.130 0.000 2.850 105 N HA -0.149 4.586 4.740 -0.008 0.000 0.249 105 N C 0.226 175.813 175.510 0.128 0.000 1.060 105 N CA 1.443 54.550 53.050 0.095 0.000 0.825 105 N CB -1.006 37.522 38.487 0.067 0.000 1.132 105 N HN 0.906 nan 8.380 nan 0.000 0.564 106 G N -1.145 107.742 108.800 0.145 0.000 3.175 106 G HA2 0.720 4.675 3.960 -0.008 0.000 0.255 106 G HA3 0.720 4.675 3.960 -0.008 0.000 0.255 106 G C -3.121 171.647 174.900 -0.219 0.000 1.352 106 G CA -0.828 44.191 45.100 -0.134 0.000 1.037 106 G HN 0.141 nan 8.290 nan 0.000 0.556 107 P HA 0.180 nan 4.420 nan 0.000 0.287 107 P C 0.689 178.019 177.300 0.050 0.000 1.294 107 P CA -0.245 62.729 63.100 -0.211 0.000 0.776 107 P CB 1.970 33.516 31.700 -0.256 0.000 0.889 108 V N 3.643 123.631 119.914 0.124 0.000 2.809 108 V HA -0.170 3.945 4.120 -0.008 0.000 0.256 108 V C 1.091 177.310 176.094 0.209 0.000 1.080 108 V CA 1.813 64.249 62.300 0.227 0.000 1.102 108 V CB -1.100 30.799 31.823 0.127 0.000 0.705 108 V HN 0.573 nan 8.190 nan 0.000 0.475 109 N N -0.108 118.663 118.700 0.119 0.000 2.455 109 N HA 0.104 4.839 4.740 -0.008 0.000 0.258 109 N C -0.057 175.481 175.510 0.047 0.000 1.158 109 N CA -0.544 52.531 53.050 0.042 0.000 0.893 109 N CB -0.554 37.933 38.487 -0.000 0.000 1.173 109 N HN 0.660 nan 8.380 nan 0.000 0.503 110 Y N -1.362 118.970 120.300 0.053 0.000 2.314 110 Y HA 0.489 5.034 4.550 -0.009 0.000 0.334 110 Y C -0.192 175.781 175.900 0.121 0.000 1.266 110 Y CA -1.262 56.884 58.100 0.078 0.000 1.391 110 Y CB 0.752 39.324 38.460 0.187 0.000 1.306 110 Y HN -0.046 nan 8.280 nan 0.000 0.558 111 D N 1.342 121.876 120.400 0.224 0.000 2.454 111 D HA 0.520 5.155 4.640 -0.008 0.000 0.247 111 D C 0.124 176.642 176.300 0.364 0.000 1.129 111 D CA 0.474 54.569 54.000 0.159 0.000 0.877 111 D CB 0.682 41.508 40.800 0.042 0.000 1.082 111 D HN 1.116 nan 8.370 nan 0.000 0.537 112 G N 2.067 111.183 108.800 0.526 0.000 2.295 112 G HA2 0.143 4.098 3.960 -0.008 0.000 0.155 112 G HA3 0.143 4.098 3.960 -0.008 0.000 0.155 112 G C -1.775 173.643 174.900 0.864 0.000 1.307 112 G CA -0.349 45.208 45.100 0.760 0.000 1.140 112 G HN 0.607 nan 8.290 nan 0.000 0.470 113 L N 0.825 122.569 121.223 0.869 0.000 2.346 113 L HA 0.835 5.170 4.340 -0.008 0.000 0.276 113 L C -0.188 176.928 176.870 0.409 0.000 1.006 113 L CA -0.488 54.781 54.840 0.716 0.000 0.817 113 L CB 1.961 44.496 42.059 0.793 0.000 1.272 113 L HN 0.781 nan 8.230 nan 0.000 0.421 114 Q N 5.442 125.320 119.800 0.130 0.000 2.339 114 Q HA 0.407 4.742 4.340 -0.008 0.000 0.268 114 Q C -1.838 173.979 176.000 -0.305 0.000 1.027 114 Q CA -0.562 54.994 55.803 -0.413 0.000 0.759 114 Q CB 1.310 29.523 28.738 -0.875 0.000 1.244 114 Q HN 0.796 nan 8.270 nan 0.000 0.464 115 L N 5.373 126.422 121.223 -0.290 0.000 2.282 115 L HA 0.281 4.616 4.340 -0.008 0.000 0.287 115 L C -0.326 176.342 176.870 -0.337 0.000 1.075 115 L CA -0.555 54.168 54.840 -0.196 0.000 0.839 115 L CB 0.572 42.582 42.059 -0.082 0.000 1.219 115 L HN 0.487 nan 8.230 nan 0.000 0.434 116 L N 5.134 126.135 121.223 -0.370 0.000 2.292 116 L HA 0.454 4.789 4.340 -0.008 0.000 0.284 116 L C -0.370 176.287 176.870 -0.355 0.000 1.065 116 L CA -0.017 54.530 54.840 -0.489 0.000 0.806 116 L CB 1.679 43.431 42.059 -0.511 0.000 1.175 116 L HN 0.188 nan 8.230 nan 0.000 0.431 117 V N 6.075 125.720 119.914 -0.448 0.000 2.326 117 V HA 0.561 4.676 4.120 -0.008 0.000 0.281 117 V C -0.577 175.277 176.094 -0.400 0.000 1.015 117 V CA -0.434 61.631 62.300 -0.393 0.000 0.823 117 V CB 0.967 32.506 31.823 -0.474 0.000 1.009 117 V HN 0.955 nan 8.190 nan 0.000 0.436 118 D N 4.006 124.310 120.400 -0.160 0.000 2.825 118 D HA 0.284 4.919 4.640 -0.008 0.000 0.327 118 D C -0.388 176.113 176.300 0.336 0.000 1.277 118 D CA -0.533 53.531 54.000 0.106 0.000 0.950 118 D CB 1.583 42.458 40.800 0.125 0.000 1.438 118 D HN 0.375 nan 8.370 nan 0.000 0.526 119 N N -1.295 117.615 118.700 0.351 0.000 2.301 119 N HA 0.083 4.818 4.740 -0.008 0.000 0.247 119 N C -0.453 175.114 175.510 0.095 0.000 1.347 119 N CA -0.325 52.865 53.050 0.234 0.000 0.844 119 N CB -0.422 38.205 38.487 0.234 0.000 1.332 119 N HN 0.221 nan 8.380 nan 0.000 0.494 120 N N 0.077 118.820 118.700 0.072 0.000 2.268 120 N HA 0.253 4.988 4.740 -0.008 0.000 0.204 120 N C 0.285 175.590 175.510 -0.341 0.000 1.124 120 N CA 0.084 53.131 53.050 -0.004 0.000 0.838 120 N CB 0.344 38.931 38.487 0.166 0.000 0.994 120 N HN 0.434 nan 8.380 nan 0.000 0.489 121 G N -0.114 108.312 108.800 -0.624 0.000 2.535 121 G HA2 0.260 4.215 3.960 -0.008 0.000 0.303 121 G HA3 0.260 4.215 3.960 -0.008 0.000 0.303 121 G C -1.346 173.307 174.900 -0.413 0.000 1.237 121 G CA -0.922 43.546 45.100 -1.054 0.000 0.986 121 G HN 0.029 nan 8.290 nan 0.000 0.494 122 P HA -0.071 nan 4.420 nan 0.000 0.219 122 P C 1.403 178.653 177.300 -0.085 0.000 1.146 122 P CA 1.005 64.031 63.100 -0.122 0.000 0.808 122 P CB 0.191 31.856 31.700 -0.059 0.000 0.779 123 L N -2.604 118.564 121.223 -0.092 0.000 2.585 123 L HA 0.320 4.655 4.340 -0.008 0.000 0.226 123 L C 1.502 178.353 176.870 -0.032 0.000 1.113 123 L CA 0.367 55.181 54.840 -0.043 0.000 0.876 123 L CB -0.708 41.339 42.059 -0.021 0.000 1.072 123 L HN 0.111 nan 8.230 nan 0.000 0.468 124 G N 0.475 109.243 108.800 -0.053 0.000 2.484 124 G HA2 -0.190 3.765 3.960 -0.008 0.000 0.225 124 G HA3 -0.190 3.765 3.960 -0.008 0.000 0.225 124 G C -2.679 172.236 174.900 0.026 0.000 1.250 124 G CA -0.957 44.130 45.100 -0.020 0.000 0.926 124 G HN 0.028 nan 8.290 nan 0.000 0.581 125 P HA 0.365 nan 4.420 nan 0.000 0.263 125 P C 0.298 177.702 177.300 0.174 0.000 1.195 125 P CA 1.380 64.590 63.100 0.182 0.000 0.762 125 P CB 0.767 32.530 31.700 0.106 0.000 0.799 126 T N 1.065 115.739 114.554 0.200 0.000 2.864 126 T HA 0.626 4.971 4.350 -0.008 0.000 0.299 126 T C -1.246 173.514 174.700 0.101 0.000 1.166 126 T CA -0.948 61.228 62.100 0.127 0.000 1.007 126 T CB 1.196 70.112 68.868 0.079 0.000 1.219 126 T HN 0.260 nan 8.240 nan 0.000 0.506 127 L N 2.307 123.582 121.223 0.086 0.000 2.388 127 L HA 0.616 4.951 4.340 -0.008 0.000 0.267 127 L C -0.341 176.599 176.870 0.116 0.000 0.995 127 L CA -0.764 54.105 54.840 0.048 0.000 0.864 127 L CB 0.710 42.792 42.059 0.037 0.000 1.216 127 L HN 0.873 nan 8.230 nan 0.000 0.430 128 R N 2.914 123.423 120.500 0.014 0.000 2.832 128 R HA 0.868 5.203 4.340 -0.008 0.000 0.271 128 R C -0.297 175.884 176.300 -0.199 0.000 0.996 128 R CA -0.850 55.201 56.100 -0.083 0.000 0.977 128 R CB 1.593 31.822 30.300 -0.118 0.000 1.168 128 R HN 0.495 nan 8.270 nan 0.000 0.482 129 G N 0.479 108.951 108.800 -0.546 0.000 2.454 129 G HA2 0.496 4.450 3.960 -0.008 0.000 0.329 129 G HA3 0.496 4.450 3.960 -0.008 0.000 0.329 129 G C -1.080 173.304 174.900 -0.861 0.000 1.177 129 G CA -0.546 44.111 45.100 -0.739 0.000 0.951 129 G HN 0.373 nan 8.290 nan 0.000 0.485 130 Q N 0.165 119.813 119.800 -0.255 0.000 2.309 130 Q HA 0.422 4.757 4.340 -0.008 0.000 0.273 130 Q C -1.257 175.060 176.000 0.529 0.000 1.040 130 Q CA -0.514 55.358 55.803 0.116 0.000 0.834 130 Q CB 2.912 31.723 28.738 0.122 0.000 1.345 130 Q HN 0.440 nan 8.270 nan 0.000 0.414 131 L N 1.867 123.384 121.223 0.490 0.000 2.346 131 L HA 0.626 4.961 4.340 -0.008 0.000 0.274 131 L C -0.486 176.483 176.870 0.165 0.000 1.007 131 L CA -0.564 54.518 54.840 0.404 0.000 0.818 131 L CB 1.899 44.127 42.059 0.282 0.000 1.284 131 L HN 0.620 nan 8.230 nan 0.000 0.424 132 N N -0.486 118.214 118.700 -0.001 0.000 2.823 132 N HA 0.242 4.977 4.740 -0.008 0.000 0.251 132 N C -1.068 174.361 175.510 -0.135 0.000 1.392 132 N CA -0.446 52.441 53.050 -0.272 0.000 0.864 132 N CB 1.889 39.847 38.487 -0.882 0.000 1.481 132 N HN 0.663 nan 8.380 nan 0.000 0.508 133 D N -0.089 120.245 120.400 -0.111 0.000 2.500 133 D HA 0.220 4.854 4.640 -0.008 0.000 0.217 133 D C 0.839 177.115 176.300 -0.040 0.000 1.159 133 D CA 0.509 54.492 54.000 -0.027 0.000 0.828 133 D CB 0.985 41.783 40.800 -0.004 0.000 1.039 133 D HN 0.813 nan 8.370 nan 0.000 0.512 134 G N 1.475 110.225 108.800 -0.083 0.000 2.232 134 G HA2 -0.326 3.629 3.960 -0.008 0.000 0.226 134 G HA3 -0.326 3.629 3.960 -0.008 0.000 0.226 134 G C 1.158 176.027 174.900 -0.051 0.000 0.996 134 G CA 0.321 45.385 45.100 -0.060 0.000 0.626 134 G HN 0.367 nan 8.290 nan 0.000 0.509 135 Q N 0.001 119.773 119.800 -0.046 0.000 2.137 135 Q HA 0.172 4.507 4.340 -0.008 0.000 0.198 135 Q C 0.940 176.920 176.000 -0.033 0.000 0.960 135 Q CA 0.977 56.759 55.803 -0.034 0.000 0.847 135 Q CB 0.164 28.886 28.738 -0.026 0.000 0.915 135 Q HN 0.460 nan 8.270 nan 0.000 0.448 136 K N 0.977 121.354 120.400 -0.039 0.000 2.318 136 K HA 0.363 4.677 4.320 -0.008 0.000 0.249 136 K C -2.643 173.937 176.600 -0.033 0.000 0.942 136 K CA -2.270 53.999 56.287 -0.030 0.000 0.808 136 K CB 1.813 34.299 32.500 -0.023 0.000 1.189 136 K HN -0.128 nan 8.250 nan 0.000 0.428 137 P HA 0.002 nan 4.420 nan 0.000 0.276 137 P C -0.118 177.193 177.300 0.017 0.000 1.230 137 P CA -0.485 62.621 63.100 0.010 0.000 0.776 137 P CB 0.734 32.444 31.700 0.017 0.000 0.888 138 V N -0.133 119.810 119.914 0.047 0.000 3.237 138 V HA 0.222 4.337 4.120 -0.008 0.000 0.305 138 V C 0.428 176.555 176.094 0.054 0.000 1.096 138 V CA -0.218 62.117 62.300 0.057 0.000 1.130 138 V CB 0.281 32.181 31.823 0.129 0.000 1.048 138 V HN 0.456 nan 8.190 nan 0.000 0.484 139 D N 1.585 122.008 120.400 0.038 0.000 2.411 139 D HA 0.232 4.867 4.640 -0.008 0.000 0.225 139 D C 0.873 177.183 176.300 0.017 0.000 1.156 139 D CA -0.232 53.783 54.000 0.025 0.000 0.874 139 D CB 1.276 42.087 40.800 0.017 0.000 1.034 139 D HN 0.648 nan 8.370 nan 0.000 0.502 140 K N 0.587 120.998 120.400 0.019 0.000 2.211 140 K HA -0.147 4.168 4.320 -0.008 0.000 0.204 140 K C 1.964 178.546 176.600 -0.030 0.000 1.047 140 K CA 1.539 57.826 56.287 0.000 0.000 0.935 140 K CB 0.154 32.656 32.500 0.004 0.000 0.728 140 K HN 0.460 nan 8.250 nan 0.000 0.452 141 T N -1.203 113.348 114.554 -0.004 0.000 2.951 141 T HA -0.072 4.273 4.350 -0.008 0.000 0.268 141 T C 1.486 176.193 174.700 0.011 0.000 1.073 141 T CA 0.861 62.969 62.100 0.014 0.000 1.134 141 T CB 0.058 68.943 68.868 0.028 0.000 0.884 141 T HN 0.036 nan 8.240 nan 0.000 0.479 142 K N -0.064 120.330 120.400 -0.010 0.000 2.699 142 K HA 0.410 4.725 4.320 -0.008 0.000 0.210 142 K C 1.000 177.567 176.600 -0.056 0.000 1.076 142 K CA -0.256 56.029 56.287 -0.002 0.000 1.109 142 K CB 0.061 32.570 32.500 0.016 0.000 0.862 142 K HN 0.187 nan 8.250 nan 0.000 0.470 143 I N 0.239 120.696 120.570 -0.187 0.000 2.315 143 I HA -0.252 3.913 4.170 -0.008 0.000 0.248 143 I C 1.022 176.981 176.117 -0.263 0.000 1.117 143 I CA 1.685 62.817 61.300 -0.279 0.000 1.404 143 I CB 0.130 37.868 38.000 -0.436 0.000 1.071 143 I HN 0.236 nan 8.210 nan 0.000 0.419 144 Y N 0.039 120.354 120.300 0.025 0.000 2.583 144 Y HA -0.004 4.540 4.550 -0.009 0.000 0.293 144 Y C 1.841 177.740 175.900 -0.002 0.000 1.157 144 Y CA 0.317 58.421 58.100 0.006 0.000 1.315 144 Y CB -0.597 37.875 38.460 0.020 0.000 1.021 144 Y HN 0.246 nan 8.280 nan 0.000 0.536 145 D N -1.152 119.311 120.400 0.105 0.000 2.388 145 D HA -0.002 4.633 4.640 -0.008 0.000 0.208 145 D C 1.231 177.550 176.300 0.032 0.000 1.035 145 D CA 0.432 54.471 54.000 0.065 0.000 0.875 145 D CB 0.085 40.921 40.800 0.060 0.000 0.984 145 D HN 0.407 nan 8.370 nan 0.000 0.508 146 Q N 0.448 120.256 119.800 0.014 0.000 2.360 146 Q HA 0.138 4.473 4.340 -0.008 0.000 0.202 146 Q C -0.024 175.975 176.000 -0.001 0.000 0.915 146 Q CA 0.002 55.814 55.803 0.015 0.000 0.943 146 Q CB 0.589 29.338 28.738 0.019 0.000 1.064 146 Q HN -0.079 nan 8.270 nan 0.000 0.511 147 S N 1.387 117.058 115.700 -0.048 0.000 2.498 147 S HA -0.007 4.458 4.470 -0.008 0.000 0.281 147 S C 0.753 175.262 174.600 -0.153 0.000 1.265 147 S CA -0.385 57.716 58.200 -0.166 0.000 1.071 147 S CB 0.133 63.228 63.200 -0.175 0.000 0.894 147 S HN 0.384 nan 8.310 nan 0.000 0.491 148 F N 1.744 121.633 119.950 -0.101 0.000 2.293 148 F HA 0.426 4.948 4.527 -0.008 0.000 0.300 148 F C 0.681 176.335 175.800 -0.243 0.000 1.086 148 F CA 0.182 58.103 58.000 -0.132 0.000 1.375 148 F CB -0.386 38.553 39.000 -0.101 0.000 1.045 148 F HN 0.575 nan 8.300 nan 0.000 0.516 149 A N -0.373 122.072 122.820 -0.624 0.000 2.599 149 A HA 0.758 5.073 4.320 -0.008 0.000 0.290 149 A C -0.715 176.366 177.584 -0.838 0.000 1.101 149 A CA -0.115 51.484 52.037 -0.730 0.000 0.674 149 A CB 0.684 19.024 19.000 -1.100 0.000 1.277 149 A HN 0.860 nan 8.150 nan 0.000 0.419 150 S N -1.442 113.968 115.700 -0.483 0.000 2.586 150 S HA 0.656 5.121 4.470 -0.008 0.000 0.277 150 S C -0.540 174.176 174.600 0.194 0.000 1.131 150 S CA -0.245 57.922 58.200 -0.054 0.000 0.848 150 S CB 0.410 63.572 63.200 -0.063 0.000 1.091 150 S HN 2.539 nan 8.310 nan 0.000 0.453 151 c N 1.222 119.963 118.600 0.235 0.000 2.971 151 c HA 0.863 5.428 4.570 -0.008 0.000 0.310 151 c C -0.336 173.819 174.090 0.108 0.000 1.285 151 c CA -1.224 55.199 56.329 0.157 0.000 1.593 151 c CB -0.154 42.446 42.510 0.150 0.000 2.076 151 c HN 1.029 nan 8.230 nan 0.000 0.472 152 L N 2.218 123.491 121.223 0.083 0.000 2.397 152 L HA 0.568 4.903 4.340 -0.008 0.000 0.271 152 L C 0.268 177.193 176.870 0.092 0.000 1.148 152 L CA 0.287 55.173 54.840 0.078 0.000 0.825 152 L CB 0.811 42.902 42.059 0.054 0.000 1.117 152 L HN 0.758 nan 8.230 nan 0.000 0.456 153 M N 2.684 122.358 119.600 0.124 0.000 2.355 153 M HA 0.291 4.766 4.480 -0.008 0.000 0.232 153 M C -0.729 175.716 176.300 0.243 0.000 0.988 153 M CA -0.215 55.180 55.300 0.158 0.000 0.931 153 M CB 1.469 34.167 32.600 0.164 0.000 2.294 153 M HN 0.666 nan 8.290 nan 0.000 0.459 154 G N 3.431 112.329 108.800 0.162 0.000 2.539 154 G HA2 0.413 4.368 3.960 -0.008 0.000 0.258 154 G HA3 0.413 4.368 3.960 -0.008 0.000 0.258 154 G C -0.551 174.484 174.900 0.224 0.000 1.202 154 G CA 0.088 45.250 45.100 0.103 0.000 0.851 154 G HN 0.913 nan 8.290 nan 0.000 0.556 155 Y N -2.930 117.416 120.300 0.077 0.000 2.580 155 Y HA 0.372 4.917 4.550 -0.009 0.000 0.290 155 Y C 0.794 176.702 175.900 0.014 0.000 0.981 155 Y CA -0.649 57.495 58.100 0.073 0.000 1.120 155 Y CB -0.037 38.568 38.460 0.242 0.000 1.415 155 Y HN 0.401 nan 8.280 nan 0.000 0.588 156 Q N 2.109 121.729 119.800 -0.300 0.000 2.317 156 Q HA 0.147 4.482 4.340 -0.008 0.000 0.229 156 Q C -0.302 175.620 176.000 -0.130 0.000 0.984 156 Q CA 0.184 55.862 55.803 -0.209 0.000 0.911 156 Q CB 0.451 28.995 28.738 -0.322 0.000 1.217 156 Q HN 0.268 nan 8.270 nan 0.000 0.501 157 D N -0.106 120.233 120.400 -0.102 0.000 3.059 157 D HA -0.142 4.493 4.640 -0.008 0.000 0.220 157 D C -0.826 175.436 176.300 -0.063 0.000 1.169 157 D CA 0.986 54.936 54.000 -0.083 0.000 0.902 157 D CB -1.066 39.675 40.800 -0.099 0.000 1.116 157 D HN 0.272 nan 8.370 nan 0.000 0.417 158 S N -0.538 115.128 115.700 -0.056 0.000 2.439 158 S HA 0.286 4.751 4.470 -0.008 0.000 0.282 158 S C 1.270 175.841 174.600 -0.047 0.000 1.170 158 S CA -0.238 57.929 58.200 -0.054 0.000 1.054 158 S CB 1.457 64.618 63.200 -0.064 0.000 0.956 158 S HN 0.145 nan 8.310 nan 0.000 0.490 159 S N 3.049 118.721 115.700 -0.048 0.000 2.423 159 S HA -0.003 4.462 4.470 -0.008 0.000 0.231 159 S C 0.578 175.134 174.600 -0.073 0.000 1.014 159 S CA 0.528 58.700 58.200 -0.048 0.000 0.965 159 S CB 0.136 63.309 63.200 -0.045 0.000 0.785 159 S HN 0.596 nan 8.310 nan 0.000 0.495 160 V N 4.448 124.314 119.914 -0.080 0.000 2.368 160 V HA 0.279 4.394 4.120 -0.008 0.000 0.266 160 V C -2.417 173.600 176.094 -0.128 0.000 1.045 160 V CA -2.002 60.237 62.300 -0.103 0.000 0.899 160 V CB 0.633 32.409 31.823 -0.079 0.000 1.006 160 V HN 0.169 nan 8.190 nan 0.000 0.470 161 P HA 0.201 nan 4.420 nan 0.000 0.276 161 P C -0.064 177.158 177.300 -0.130 0.000 1.253 161 P CA 0.068 63.065 63.100 -0.171 0.000 0.766 161 P CB 0.709 32.219 31.700 -0.316 0.000 0.845 162 S N 1.934 117.541 115.700 -0.154 0.000 2.672 162 S HA 0.532 4.997 4.470 -0.008 0.000 0.276 162 S C -0.083 174.579 174.600 0.103 0.000 1.207 162 S CA -0.509 57.669 58.200 -0.036 0.000 1.002 162 S CB 0.386 63.576 63.200 -0.016 0.000 0.998 162 S HN 0.303 nan 8.310 nan 0.000 0.542 163 T N 2.183 116.805 114.554 0.113 0.000 2.788 163 T HA 0.426 4.771 4.350 -0.008 0.000 0.296 163 T C -0.006 174.762 174.700 0.114 0.000 1.009 163 T CA -0.405 61.781 62.100 0.143 0.000 0.949 163 T CB 0.016 68.934 68.868 0.084 0.000 0.946 163 T HN 0.550 nan 8.240 nan 0.000 0.453 164 I N 3.526 124.165 120.570 0.116 0.000 2.416 164 I HA 0.342 4.507 4.170 -0.008 0.000 0.288 164 I C 0.726 176.827 176.117 -0.027 0.000 1.051 164 I CA -0.299 60.985 61.300 -0.027 0.000 1.375 164 I CB 0.612 38.459 38.000 -0.255 0.000 1.407 164 I HN 0.320 nan 8.210 nan 0.000 0.516 165 R N 5.960 126.425 120.500 -0.058 0.000 2.439 165 R HA 0.636 4.971 4.340 -0.008 0.000 0.310 165 R C -1.802 174.439 176.300 -0.098 0.000 0.955 165 R CA -0.522 55.548 56.100 -0.051 0.000 0.853 165 R CB 1.614 31.890 30.300 -0.040 0.000 1.171 165 R HN 0.459 nan 8.270 nan 0.000 0.449 166 V N 4.355 124.216 119.914 -0.089 0.000 2.376 166 V HA 0.357 4.472 4.120 -0.008 0.000 0.287 166 V C -0.211 175.746 176.094 -0.229 0.000 1.015 166 V CA -0.681 61.540 62.300 -0.130 0.000 0.834 166 V CB 1.504 33.292 31.823 -0.058 0.000 1.001 166 V HN 0.946 nan 8.190 nan 0.000 0.428 167 T N 1.532 115.947 114.554 -0.231 0.000 2.888 167 T HA 0.703 5.048 4.350 -0.008 0.000 0.284 167 T C -1.029 173.503 174.700 -0.280 0.000 1.017 167 T CA -0.733 61.191 62.100 -0.292 0.000 1.022 167 T CB 2.062 70.814 68.868 -0.194 0.000 1.013 167 T HN 0.524 nan 8.240 nan 0.000 0.465 168 Y N 1.421 121.390 120.300 -0.552 0.000 2.400 168 Y HA 0.359 4.906 4.550 -0.005 0.000 0.335 168 Y C -1.278 174.482 175.900 -0.233 0.000 1.066 168 Y CA -1.280 56.569 58.100 -0.418 0.000 1.285 168 Y CB 1.076 39.160 38.460 -0.627 0.000 1.103 168 Y HN 0.757 nan 8.280 nan 0.000 0.490 169 D N 6.760 126.881 120.400 -0.466 0.000 2.500 169 D HA 0.062 4.697 4.640 -0.008 0.000 0.219 169 D C 1.184 177.218 176.300 -0.443 0.000 1.137 169 D CA 0.075 53.863 54.000 -0.354 0.000 0.946 169 D CB 0.753 41.423 40.800 -0.217 0.000 1.022 169 D HN 0.692 nan 8.370 nan 0.000 0.518 170 L N 3.024 123.975 121.223 -0.454 0.000 2.043 170 L HA -0.201 4.134 4.340 -0.008 0.000 0.212 170 L C 1.214 177.993 176.870 -0.152 0.000 1.075 170 L CA 1.928 56.592 54.840 -0.295 0.000 0.752 170 L CB -0.285 41.730 42.059 -0.074 0.000 0.891 170 L HN 0.343 nan 8.230 nan 0.000 0.432 171 E N -0.883 119.250 120.200 -0.111 0.000 2.427 171 E HA -0.142 4.203 4.350 -0.008 0.000 0.196 171 E C 0.749 177.302 176.600 -0.077 0.000 1.028 171 E CA 0.548 56.908 56.400 -0.068 0.000 0.864 171 E CB -0.140 29.534 29.700 -0.044 0.000 0.813 171 E HN 0.368 nan 8.360 nan 0.000 0.514 172 D N 0.740 121.074 120.400 -0.110 0.000 2.894 172 D HA 0.028 4.662 4.640 -0.008 0.000 0.248 172 D C -0.960 175.277 176.300 -0.105 0.000 1.291 172 D CA -0.194 53.748 54.000 -0.097 0.000 0.840 172 D CB -0.242 40.498 40.800 -0.101 0.000 1.044 172 D HN -0.160 nan 8.370 nan 0.000 0.484 173 D N 2.162 122.505 120.400 -0.096 0.000 3.278 173 D HA -0.241 4.394 4.640 -0.008 0.000 0.233 173 D C -0.414 175.814 176.300 -0.121 0.000 1.149 173 D CA 0.598 54.548 54.000 -0.084 0.000 0.957 173 D CB -1.155 39.613 40.800 -0.054 0.000 0.913 173 D HN 0.737 nan 8.370 nan 0.000 0.409 174 N N -0.973 117.611 118.700 -0.193 0.000 2.725 174 N HA -0.264 4.471 4.740 -0.008 0.000 0.280 174 N C -0.395 174.989 175.510 -0.210 0.000 1.017 174 N CA 0.279 53.155 53.050 -0.289 0.000 0.813 174 N CB -0.700 37.761 38.487 -0.043 0.000 0.931 174 N HN 0.428 nan 8.380 nan 0.000 0.570 175 L N 1.208 122.269 121.223 -0.271 0.000 2.262 175 L HA 0.478 4.813 4.340 -0.008 0.000 0.288 175 L C -0.200 176.623 176.870 -0.078 0.000 1.035 175 L CA -0.763 53.998 54.840 -0.131 0.000 0.820 175 L CB 1.039 43.029 42.059 -0.114 0.000 1.204 175 L HN 0.434 nan 8.230 nan 0.000 0.424 176 L N 5.768 127.020 121.223 0.048 0.000 2.326 176 L HA 0.475 4.810 4.340 -0.008 0.000 0.278 176 L C -0.479 176.430 176.870 0.066 0.000 1.092 176 L CA -0.249 54.657 54.840 0.109 0.000 0.810 176 L CB 0.537 42.688 42.059 0.154 0.000 1.153 176 L HN 0.794 nan 8.230 nan 0.000 0.439 177 K N 4.398 124.794 120.400 -0.007 0.000 2.652 177 K HA 0.467 4.781 4.320 -0.008 0.000 0.249 177 K C -1.969 174.536 176.600 -0.158 0.000 0.986 177 K CA -0.680 55.570 56.287 -0.061 0.000 0.867 177 K CB 1.727 34.184 32.500 -0.072 0.000 1.201 177 K HN 0.413 nan 8.250 nan 0.000 0.450 178 V N 3.708 123.429 119.914 -0.322 0.000 2.539 178 V HA 0.404 4.519 4.120 -0.008 0.000 0.292 178 V C -0.497 175.397 176.094 -0.334 0.000 1.045 178 V CA -0.503 61.552 62.300 -0.408 0.000 0.945 178 V CB 1.549 32.924 31.823 -0.746 0.000 0.993 178 V HN 0.826 nan 8.190 nan 0.000 0.464 179 Q N 2.006 121.673 119.800 -0.221 0.000 2.315 179 Q HA 0.630 4.965 4.340 -0.008 0.000 0.273 179 Q C -1.623 174.322 176.000 -0.093 0.000 1.053 179 Q CA -0.602 55.115 55.803 -0.143 0.000 0.817 179 Q CB 2.928 31.608 28.738 -0.098 0.000 1.326 179 Q HN 0.554 nan 8.270 nan 0.000 0.423 180 V N 2.565 122.445 119.914 -0.056 0.000 2.334 180 V HA 0.218 4.333 4.120 -0.008 0.000 0.281 180 V C -0.441 175.658 176.094 0.007 0.000 1.016 180 V CA -0.605 61.694 62.300 -0.001 0.000 0.832 180 V CB 1.288 33.127 31.823 0.027 0.000 0.999 180 V HN 0.876 nan 8.190 nan 0.000 0.439 181 D N 4.305 124.715 120.400 0.016 0.000 2.689 181 D HA -0.188 4.447 4.640 -0.008 0.000 0.237 181 D C 0.466 176.762 176.300 -0.007 0.000 1.148 181 D CA 0.972 54.976 54.000 0.007 0.000 0.656 181 D CB -0.786 40.018 40.800 0.007 0.000 1.050 181 D HN 0.904 nan 8.370 nan 0.000 0.426 182 N N -0.746 117.945 118.700 -0.015 0.000 2.738 182 N HA -0.236 4.499 4.740 -0.008 0.000 0.249 182 N C -0.598 174.895 175.510 -0.027 0.000 1.047 182 N CA 1.154 54.189 53.050 -0.026 0.000 0.707 182 N CB -0.923 37.550 38.487 -0.024 0.000 0.937 182 N HN 0.593 nan 8.380 nan 0.000 0.545 183 K N -0.199 120.183 120.400 -0.030 0.000 2.541 183 K HA 0.396 4.711 4.320 -0.008 0.000 0.250 183 K C -0.193 176.382 176.600 -0.042 0.000 0.950 183 K CA -0.761 55.510 56.287 -0.027 0.000 0.805 183 K CB 2.329 34.822 32.500 -0.012 0.000 1.166 183 K HN -0.121 nan 8.250 nan 0.000 0.430 184 V N 2.672 122.560 119.914 -0.042 0.000 2.509 184 V HA -0.146 3.969 4.120 -0.008 0.000 0.297 184 V C 1.348 177.405 176.094 -0.062 0.000 1.014 184 V CA 0.049 62.313 62.300 -0.061 0.000 1.127 184 V CB 0.601 32.405 31.823 -0.031 0.000 0.925 184 V HN 1.046 nan 8.190 nan 0.000 0.480 185 c N 6.058 124.568 118.600 -0.150 0.000 2.576 185 c HA 0.353 4.918 4.570 -0.008 0.000 0.281 185 c C 0.500 174.580 174.090 -0.018 0.000 1.292 185 c CA 0.581 56.821 56.329 -0.148 0.000 1.697 185 c CB -0.582 41.713 42.510 -0.358 0.000 2.109 185 c HN 0.889 nan 8.230 nan 0.000 0.497 186 F N 0.477 120.440 119.950 0.020 0.000 2.708 186 F HA 0.539 5.061 4.527 -0.009 0.000 0.309 186 F C -1.190 174.635 175.800 0.042 0.000 1.120 186 F CA -1.151 56.870 58.000 0.036 0.000 0.978 186 F CB 0.236 39.269 39.000 0.055 0.000 1.283 186 F HN 0.402 nan 8.300 nan 0.000 0.439 187 Q N 0.974 120.942 119.800 0.279 0.000 2.365 187 Q HA 0.853 5.188 4.340 -0.008 0.000 0.269 187 Q C -1.341 174.783 176.000 0.206 0.000 1.061 187 Q CA -0.882 55.043 55.803 0.203 0.000 0.816 187 Q CB 2.831 31.611 28.738 0.069 0.000 1.325 187 Q HN 0.907 nan 8.270 nan 0.000 0.446 188 T N 0.103 114.757 114.554 0.165 0.000 2.886 188 T HA 0.348 4.693 4.350 -0.008 0.000 0.330 188 T C -0.488 174.212 174.700 0.000 0.000 1.488 188 T CA -0.630 61.515 62.100 0.075 0.000 1.054 188 T CB 1.517 70.433 68.868 0.080 0.000 1.348 188 T HN 0.737 nan 8.240 nan 0.000 0.489 189 R N 1.461 121.943 120.500 -0.032 0.000 2.317 189 R HA 0.204 4.539 4.340 -0.008 0.000 0.208 189 R C 1.884 178.128 176.300 -0.094 0.000 0.914 189 R CA -0.034 56.033 56.100 -0.055 0.000 1.060 189 R CB 0.170 30.444 30.300 -0.044 0.000 1.015 189 R HN 0.511 nan 8.270 nan 0.000 0.498 190 K N 0.664 120.977 120.400 -0.145 0.000 2.152 190 K HA -0.064 4.251 4.320 -0.008 0.000 0.206 190 K C 0.467 176.908 176.600 -0.265 0.000 1.048 190 K CA 0.910 57.076 56.287 -0.201 0.000 0.933 190 K CB 0.131 32.473 32.500 -0.262 0.000 0.721 190 K HN -0.031 nan 8.250 nan 0.000 0.447 191 V N 1.872 121.578 119.914 -0.347 0.000 2.406 191 V HA 0.206 4.321 4.120 -0.008 0.000 0.272 191 V C 0.032 175.960 176.094 -0.275 0.000 1.043 191 V CA -0.506 61.531 62.300 -0.438 0.000 0.915 191 V CB 1.223 32.630 31.823 -0.693 0.000 0.988 191 V HN 0.125 nan 8.190 nan 0.000 0.466 192 R N 4.035 124.410 120.500 -0.209 0.000 2.352 192 R HA 0.414 4.749 4.340 -0.008 0.000 0.304 192 R C -1.351 174.981 176.300 0.054 0.000 1.104 192 R CA -0.583 55.516 56.100 -0.002 0.000 0.991 192 R CB 0.724 31.050 30.300 0.043 0.000 1.140 192 R HN 0.557 nan 8.270 nan 0.000 0.540 193 F N 5.223 125.297 119.950 0.206 0.000 2.494 193 F HA 0.181 4.702 4.527 -0.009 0.000 0.369 193 F C -1.176 174.787 175.800 0.272 0.000 1.098 193 F CA -1.889 56.230 58.000 0.198 0.000 1.154 193 F CB 0.198 39.202 39.000 0.008 0.000 1.103 193 F HN 0.284 nan 8.300 nan 0.000 0.549 194 P HA 0.125 nan 4.420 nan 0.000 0.275 194 P C -0.334 177.174 177.300 0.346 0.000 1.228 194 P CA -0.374 62.918 63.100 0.321 0.000 0.786 194 P CB 0.863 32.699 31.700 0.227 0.000 0.927 195 S N 0.288 116.134 115.700 0.243 0.000 2.559 195 S HA 0.415 4.880 4.470 -0.008 0.000 0.282 195 S C 0.853 175.545 174.600 0.154 0.000 1.336 195 S CA 1.108 59.430 58.200 0.204 0.000 1.037 195 S CB -0.335 62.939 63.200 0.124 0.000 0.853 195 S HN 1.063 nan 8.310 nan 0.000 0.523 196 G N 0.882 109.754 108.800 0.120 0.000 2.316 196 G HA2 0.091 4.046 3.960 -0.008 0.000 0.349 196 G HA3 0.091 4.046 3.960 -0.008 0.000 0.349 196 G C -0.968 173.912 174.900 -0.032 0.000 1.274 196 G CA -0.750 44.346 45.100 -0.006 0.000 1.018 196 G HN 0.715 nan 8.290 nan 0.000 0.486 197 S N 0.150 115.738 115.700 -0.188 0.000 2.429 197 S HA 0.736 5.201 4.470 -0.008 0.000 0.302 197 S C -0.984 173.413 174.600 -0.337 0.000 1.115 197 S CA -0.259 57.836 58.200 -0.175 0.000 1.095 197 S CB 0.417 63.528 63.200 -0.149 0.000 0.987 197 S HN 0.468 nan 8.310 nan 0.000 0.474 198 Y N 1.890 122.033 120.300 -0.262 0.000 2.567 198 Y HA 0.619 5.164 4.550 -0.007 0.000 0.333 198 Y C 0.473 176.195 175.900 -0.296 0.000 1.106 198 Y CA -1.167 56.686 58.100 -0.412 0.000 1.157 198 Y CB 0.965 38.847 38.460 -0.964 0.000 1.277 198 Y HN 0.312 nan 8.280 nan 0.000 0.490 199 R N 2.343 122.811 120.500 -0.054 0.000 2.360 199 R HA 0.456 4.791 4.340 -0.008 0.000 0.318 199 R C -1.267 175.235 176.300 0.337 0.000 0.950 199 R CA -0.614 55.555 56.100 0.116 0.000 0.837 199 R CB 0.802 31.128 30.300 0.043 0.000 1.165 199 R HN 0.658 nan 8.270 nan 0.000 0.458 200 I N 1.109 121.860 120.570 0.301 0.000 2.499 200 I HA 0.662 4.827 4.170 -0.008 0.000 0.296 200 I C 0.994 177.411 176.117 0.500 0.000 0.992 200 I CA 0.323 61.873 61.300 0.416 0.000 1.297 200 I CB 1.735 39.895 38.000 0.266 0.000 1.410 200 I HN 0.744 nan 8.210 nan 0.000 0.507 201 G N 3.477 112.519 108.800 0.403 0.000 2.325 201 G HA2 0.455 4.410 3.960 -0.008 0.000 0.295 201 G HA3 0.455 4.410 3.960 -0.008 0.000 0.295 201 G C -1.990 172.693 174.900 -0.362 0.000 1.274 201 G CA -0.334 44.758 45.100 -0.013 0.000 0.857 201 G HN 0.638 nan 8.290 nan 0.000 0.499 202 V N -0.061 119.446 119.914 -0.679 0.000 3.023 202 V HA 0.856 4.971 4.120 -0.008 0.000 0.294 202 V C -0.716 175.053 176.094 -0.541 0.000 1.324 202 V CA 0.760 62.615 62.300 -0.742 0.000 0.979 202 V CB 1.944 33.147 31.823 -1.035 0.000 1.093 202 V HN 2.120 nan 8.190 nan 0.000 0.434 203 T N 3.027 117.333 114.554 -0.413 0.000 2.896 203 T HA 0.990 5.335 4.350 -0.008 0.000 0.297 203 T C -0.555 173.966 174.700 -0.297 0.000 1.108 203 T CA -0.209 61.771 62.100 -0.200 0.000 1.004 203 T CB 1.883 70.806 68.868 0.092 0.000 1.159 203 T HN 2.241 nan 8.240 nan 0.000 0.499 204 A N 1.627 124.326 122.820 -0.201 0.000 2.594 204 A HA 0.811 5.126 4.320 -0.008 0.000 0.295 204 A C -1.126 176.409 177.584 -0.081 0.000 1.071 204 A CA -1.103 50.765 52.037 -0.281 0.000 0.685 204 A CB 1.797 20.510 19.000 -0.478 0.000 1.285 204 A HN 1.158 nan 8.150 nan 0.000 0.405 205 Q N 0.210 119.986 119.800 -0.040 0.000 2.484 205 Q HA 0.618 4.953 4.340 -0.008 0.000 0.285 205 Q C -0.345 175.754 176.000 0.164 0.000 1.097 205 Q CA -0.751 55.082 55.803 0.051 0.000 0.802 205 Q CB 1.445 30.186 28.738 0.005 0.000 1.444 205 Q HN 0.631 nan 8.270 nan 0.000 0.429 206 N N -0.055 118.746 118.700 0.169 0.000 2.257 206 N HA 0.212 4.947 4.740 -0.008 0.000 0.200 206 N C 0.648 176.206 175.510 0.082 0.000 1.163 206 N CA 0.744 53.913 53.050 0.199 0.000 0.891 206 N CB 0.762 39.343 38.487 0.158 0.000 1.067 206 N HN 1.005 nan 8.380 nan 0.000 0.497 207 G N 0.325 109.149 108.800 0.040 0.000 2.642 207 G HA2 0.048 4.003 3.960 -0.008 0.000 0.231 207 G HA3 0.048 4.003 3.960 -0.008 0.000 0.231 207 G C 0.293 175.184 174.900 -0.015 0.000 1.338 207 G CA 0.520 45.625 45.100 0.008 0.000 0.883 207 G HN 0.959 nan 8.290 nan 0.000 0.570 208 A N -1.243 121.567 122.820 -0.017 0.000 2.431 208 A HA 0.652 4.967 4.320 -0.008 0.000 0.239 208 A C 1.010 178.575 177.584 -0.031 0.000 1.230 208 A CA 1.157 53.179 52.037 -0.025 0.000 0.928 208 A CB 0.304 19.296 19.000 -0.014 0.000 1.006 208 A HN 1.662 nan 8.150 nan 0.000 0.520 209 V N 1.780 121.676 119.914 -0.029 0.000 2.529 209 V HA 0.037 4.152 4.120 -0.008 0.000 0.292 209 V C 0.881 176.942 176.094 -0.055 0.000 1.028 209 V CA 0.759 63.049 62.300 -0.016 0.000 1.074 209 V CB -0.213 31.623 31.823 0.022 0.000 0.958 209 V HN 0.770 nan 8.190 nan 0.000 0.481 210 N N 3.295 121.987 118.700 -0.014 0.000 2.732 210 N HA -0.250 4.485 4.740 -0.008 0.000 0.250 210 N C 0.308 175.791 175.510 -0.045 0.000 1.097 210 N CA 1.154 54.203 53.050 -0.000 0.000 0.812 210 N CB -1.314 37.216 38.487 0.071 0.000 1.148 210 N HN 1.030 nan 8.380 nan 0.000 0.572 211 N N -1.978 116.682 118.700 -0.067 0.000 2.727 211 N HA -0.273 4.462 4.740 -0.008 0.000 0.249 211 N C -0.568 174.860 175.510 -0.136 0.000 1.048 211 N CA 1.077 54.083 53.050 -0.073 0.000 0.714 211 N CB -1.756 36.712 38.487 -0.032 0.000 0.959 211 N HN 0.891 nan 8.380 nan 0.000 0.544 212 N N -0.599 117.932 118.700 -0.282 0.000 2.453 212 N HA 0.408 5.143 4.740 -0.008 0.000 0.253 212 N C 0.079 175.426 175.510 -0.271 0.000 1.252 212 N CA -0.029 52.710 53.050 -0.519 0.000 0.917 212 N CB 0.962 38.707 38.487 -1.236 0.000 1.117 212 N HN 0.258 nan 8.380 nan 0.000 0.442 213 A N 0.734 123.445 122.820 -0.182 0.000 3.219 213 A HA 0.166 4.481 4.320 -0.008 0.000 0.314 213 A C -0.020 177.540 177.584 -0.040 0.000 1.081 213 A CA -0.618 51.378 52.037 -0.068 0.000 0.995 213 A CB -0.787 18.203 19.000 -0.016 0.000 1.067 213 A HN 0.838 nan 8.150 nan 0.000 0.533 214 E N 0.639 120.792 120.200 -0.078 0.000 2.415 214 E HA 0.228 4.573 4.350 -0.008 0.000 0.263 214 E C -0.303 176.221 176.600 -0.127 0.000 0.995 214 E CA 0.207 56.558 56.400 -0.082 0.000 0.915 214 E CB 0.407 30.051 29.700 -0.094 0.000 0.951 214 E HN 0.297 nan 8.360 nan 0.000 0.449 215 S N 4.409 120.004 115.700 -0.176 0.000 2.498 215 S HA 0.370 4.835 4.470 -0.008 0.000 0.324 215 S C -1.323 173.170 174.600 -0.178 0.000 1.071 215 S CA -0.647 57.494 58.200 -0.098 0.000 1.113 215 S CB 0.111 63.295 63.200 -0.027 0.000 0.976 215 S HN 0.386 nan 8.310 nan 0.000 0.462 216 F N 3.629 123.620 119.950 0.068 0.000 2.404 216 F HA 0.436 4.958 4.527 -0.009 0.000 0.354 216 F C 0.702 176.510 175.800 0.013 0.000 1.122 216 F CA -0.574 57.472 58.000 0.078 0.000 1.080 216 F CB 1.223 40.247 39.000 0.039 0.000 1.131 216 F HN 0.499 nan 8.300 nan 0.000 0.471 217 E N 3.937 124.238 120.200 0.167 0.000 2.343 217 E HA 0.637 4.982 4.350 -0.008 0.000 0.270 217 E C -1.348 175.146 176.600 -0.176 0.000 0.895 217 E CA -0.970 55.374 56.400 -0.092 0.000 0.767 217 E CB 2.800 32.340 29.700 -0.267 0.000 1.248 217 E HN 0.195 nan 8.360 nan 0.000 0.440 218 I N 2.107 122.470 120.570 -0.345 0.000 2.466 218 I HA 0.239 4.404 4.170 -0.008 0.000 0.289 218 I C -0.421 175.443 176.117 -0.420 0.000 1.026 218 I CA -0.542 60.649 61.300 -0.181 0.000 1.078 218 I CB 0.825 38.843 38.000 0.030 0.000 1.249 218 I HN 0.684 nan 8.210 nan 0.000 0.429 219 F N 3.620 123.635 119.950 0.109 0.000 2.602 219 F HA 0.332 4.854 4.527 -0.009 0.000 0.284 219 F C 0.989 176.788 175.800 -0.001 0.000 1.111 219 F CA 0.050 58.075 58.000 0.040 0.000 1.405 219 F CB 0.544 39.570 39.000 0.043 0.000 1.121 219 F HN 0.297 nan 8.300 nan 0.000 0.603 220 K N 0.634 121.148 120.400 0.190 0.000 2.551 220 K HA 0.463 4.778 4.320 -0.008 0.000 0.269 220 K C -1.808 174.741 176.600 -0.085 0.000 0.949 220 K CA -0.692 55.619 56.287 0.040 0.000 0.849 220 K CB 2.429 34.971 32.500 0.069 0.000 1.411 220 K HN -0.144 nan 8.250 nan 0.000 0.432 221 M N 3.364 122.837 119.600 -0.211 0.000 2.206 221 M HA 0.237 4.712 4.480 -0.008 0.000 0.272 221 M C -1.858 174.302 176.300 -0.234 0.000 1.012 221 M CA -0.279 54.785 55.300 -0.394 0.000 0.986 221 M CB 1.927 34.096 32.600 -0.719 0.000 1.740 221 M HN 0.555 nan 8.290 nan 0.000 0.472 222 Q N 4.355 123.997 119.800 -0.264 0.000 2.381 222 Q HA 0.326 4.661 4.340 -0.008 0.000 0.263 222 Q C -1.379 174.421 176.000 -0.332 0.000 1.030 222 Q CA -0.264 55.327 55.803 -0.355 0.000 0.772 222 Q CB 1.991 30.438 28.738 -0.485 0.000 1.232 222 Q HN 0.640 nan 8.270 nan 0.000 0.476 223 F N 3.802 123.550 119.950 -0.337 0.000 2.384 223 F HA 0.310 4.833 4.527 -0.007 0.000 0.359 223 F C -0.816 174.889 175.800 -0.159 0.000 1.143 223 F CA -0.843 57.046 58.000 -0.185 0.000 1.216 223 F CB 0.089 39.044 39.000 -0.075 0.000 1.512 223 F HN 0.354 nan 8.300 nan 0.000 0.573 224 F N 3.468 123.306 119.950 -0.187 0.000 2.502 224 F HA 0.049 4.573 4.527 -0.006 0.000 0.371 224 F C 1.050 176.704 175.800 -0.243 0.000 1.083 224 F CA -0.054 57.865 58.000 -0.134 0.000 1.174 224 F CB 0.076 39.010 39.000 -0.110 0.000 1.096 224 F HN 0.392 nan 8.300 nan 0.000 0.545 225 N N 2.916 121.703 118.700 0.146 0.000 2.402 225 N HA 0.415 5.150 4.740 -0.008 0.000 0.259 225 N C 0.433 176.039 175.510 0.161 0.000 1.167 225 N CA 0.470 53.632 53.050 0.186 0.000 0.949 225 N CB 0.144 38.838 38.487 0.345 0.000 1.212 225 N HN 0.901 nan 8.380 nan 0.000 0.493 226 G N 1.196 110.071 108.800 0.125 0.000 2.416 226 G HA2 -0.158 3.797 3.960 -0.008 0.000 0.203 226 G HA3 -0.158 3.797 3.960 -0.008 0.000 0.203 226 G C -1.146 173.755 174.900 0.001 0.000 1.227 226 G CA -0.363 44.785 45.100 0.080 0.000 1.041 226 G HN 0.499 nan 8.290 nan 0.000 0.546 227 V N 0.000 119.895 119.914 -0.032 0.000 2.409 227 V HA 0.000 4.115 4.120 -0.008 0.000 0.244 227 V CA 0.000 62.247 62.300 -0.089 0.000 1.235 227 V CB 0.000 31.763 31.823 -0.101 0.000 1.184 227 V HN 0.000 nan 8.190 nan 0.000 0.556