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 1nn4_1_D DATA FIRST_RESID -11 DATA SEQUENCE HHSSGLTPRG SQMKKIAFGC DHVGFILKHE IVAHLVERGV EVIDKGTWSS DATA SEQUENCE ERTDYPHYAS QVALAVAGGE VDGGILICGT GVGISIAANK FAGIRAVVCS DATA SEQUENCE EPYSAQLSRQ HNDTNVLAFG SRVVGLELAK MIVDAWLGAQ YEGGRHQQRV DATA SEQUENCE EAITAIEQR 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 H HA 0.000 nan 4.556 nan 0.000 0.296 -11 H C 0.000 175.404 175.328 0.127 0.000 0.993 -11 H CA 0.000 56.073 56.048 0.041 0.000 1.023 -11 H CB 0.000 29.811 29.762 0.081 0.000 1.292 -10 H N 0.129 119.291 119.070 0.154 0.000 2.862 -10 H HA -0.115 4.445 4.556 0.008 0.000 0.290 -10 H C 1.239 176.609 175.328 0.069 0.000 1.211 -10 H CA 0.978 57.074 56.048 0.080 0.000 1.140 -10 H CB -2.071 27.723 29.762 0.052 0.000 1.341 -10 H HN 0.380 nan 8.280 nan 0.000 0.392 -9 S N -2.021 113.793 115.700 0.190 0.000 2.517 -9 S HA 0.127 4.603 4.470 0.010 0.000 0.214 -9 S C 1.155 175.781 174.600 0.043 0.000 0.991 -9 S CA 0.105 58.366 58.200 0.101 0.000 0.906 -9 S CB 0.499 63.745 63.200 0.076 0.000 0.789 -9 S HN 0.561 nan 8.310 nan 0.000 0.513 -8 S N 0.598 116.318 115.700 0.033 0.000 2.593 -8 S HA 0.559 5.036 4.470 0.010 0.000 0.269 -8 S C 1.230 175.837 174.600 0.011 0.000 1.334 -8 S CA -0.139 58.066 58.200 0.008 0.000 1.015 -8 S CB 0.946 64.147 63.200 0.001 0.000 0.912 -8 S HN 0.352 nan 8.310 nan 0.000 0.541 -7 G N 0.213 109.016 108.800 0.003 0.000 2.595 -7 G HA2 0.247 4.213 3.960 0.010 0.000 0.213 -7 G HA3 0.247 4.213 3.960 0.010 0.000 0.213 -7 G C -0.105 174.797 174.900 0.003 0.000 1.141 -7 G CA 0.059 45.162 45.100 0.005 0.000 0.806 -7 G HN 0.512 nan 8.290 nan 0.000 0.530 -6 L N 1.970 123.194 121.223 0.001 0.000 2.319 -6 L HA 0.459 4.806 4.340 0.010 0.000 0.281 -6 L C -0.342 176.526 176.870 -0.002 0.000 1.005 -6 L CA -0.605 54.236 54.840 0.002 0.000 0.828 -6 L CB 1.550 43.612 42.059 0.006 0.000 1.227 -6 L HN -0.158 nan 8.230 nan 0.000 0.415 -5 T N 4.574 119.123 114.554 -0.008 0.000 2.771 -5 T HA 0.458 4.814 4.350 0.010 0.000 0.291 -5 T C -2.216 172.478 174.700 -0.011 0.000 0.954 -5 T CA -1.054 61.035 62.100 -0.019 0.000 1.045 -5 T CB 0.722 69.566 68.868 -0.040 0.000 0.917 -5 T HN 0.300 nan 8.240 nan 0.000 0.484 -4 P HA 0.259 nan 4.420 nan 0.000 0.270 -4 P C 0.037 177.332 177.300 -0.009 0.000 1.242 -4 P CA -0.399 62.706 63.100 0.008 0.000 0.768 -4 P CB 0.469 32.186 31.700 0.028 0.000 0.820 -3 R N 2.328 122.821 120.500 -0.011 0.000 2.594 -3 R HA 0.377 4.723 4.340 0.010 0.000 0.272 -3 R C 0.776 177.062 176.300 -0.024 0.000 1.074 -3 R CA -0.115 55.972 56.100 -0.021 0.000 1.105 -3 R CB 0.318 30.603 30.300 -0.025 0.000 1.008 -3 R HN 0.636 nan 8.270 nan 0.000 0.472 -2 G N 1.628 110.412 108.800 -0.028 0.000 2.368 -2 G HA2 -0.109 3.857 3.960 0.010 0.000 0.233 -2 G HA3 -0.109 3.857 3.960 0.010 0.000 0.233 -2 G C -0.244 174.636 174.900 -0.033 0.000 1.267 -2 G CA -0.193 44.890 45.100 -0.029 0.000 0.873 -2 G HN 0.540 nan 8.290 nan 0.000 0.539 -1 S N 0.819 116.500 115.700 -0.033 0.000 2.516 -1 S HA 0.018 4.495 4.470 0.010 0.000 0.282 -1 S C 1.301 175.872 174.600 -0.047 0.000 1.286 -1 S CA -0.291 57.886 58.200 -0.038 0.000 1.066 -1 S CB 1.066 64.251 63.200 -0.026 0.000 0.884 -1 S HN 0.709 nan 8.310 nan 0.000 0.491 0 Q N 3.978 123.734 119.800 -0.073 0.000 2.245 0 Q HA 0.105 4.451 4.340 0.010 0.000 0.201 0 Q C -0.122 175.831 176.000 -0.078 0.000 0.955 0 Q CA 0.856 56.611 55.803 -0.079 0.000 0.870 0 Q CB 0.134 28.808 28.738 -0.108 0.000 0.945 0 Q HN 0.750 nan 8.270 nan 0.000 0.461 1 M N 1.148 120.696 119.600 -0.088 0.000 2.113 1 M HA 0.150 4.637 4.480 0.010 0.000 0.352 1 M C 0.629 176.920 176.300 -0.016 0.000 1.170 1 M CA -0.268 54.996 55.300 -0.060 0.000 1.053 1 M CB 1.240 33.794 32.600 -0.077 0.000 1.601 1 M HN -0.269 nan 8.290 nan 0.000 0.459 2 K N 1.761 122.157 120.400 -0.007 0.000 2.356 2 K HA 0.182 4.509 4.320 0.010 0.000 0.195 2 K C 0.053 176.666 176.600 0.022 0.000 1.037 2 K CA 0.623 56.913 56.287 0.005 0.000 1.014 2 K CB 0.367 32.867 32.500 0.000 0.000 0.815 2 K HN 0.492 nan 8.250 nan 0.000 0.507 3 K N 1.275 121.694 120.400 0.031 0.000 2.553 3 K HA 0.253 4.579 4.320 0.010 0.000 0.250 3 K C -1.323 175.318 176.600 0.070 0.000 0.953 3 K CA -0.538 55.778 56.287 0.048 0.000 0.800 3 K CB 1.255 33.777 32.500 0.038 0.000 1.243 3 K HN -0.087 nan 8.250 nan 0.000 0.435 4 I N 0.258 120.886 120.570 0.097 0.000 2.969 4 I HA 0.721 4.898 4.170 0.010 0.000 0.307 4 I C -1.404 174.786 176.117 0.122 0.000 1.149 4 I CA -0.910 60.467 61.300 0.127 0.000 1.008 4 I CB 1.566 39.685 38.000 0.199 0.000 1.232 4 I HN 0.634 nan 8.210 nan 0.000 0.435 5 A N 4.512 127.393 122.820 0.103 0.000 2.260 5 A HA 0.644 4.970 4.320 0.010 0.000 0.314 5 A C -1.098 176.541 177.584 0.093 0.000 1.257 5 A CA -0.404 51.687 52.037 0.090 0.000 0.871 5 A CB 0.130 19.149 19.000 0.033 0.000 1.166 5 A HN 0.650 nan 8.150 nan 0.000 0.522 6 F N 2.600 122.538 119.950 -0.019 0.000 2.397 6 F HA 0.711 5.246 4.527 0.014 0.000 0.331 6 F C 0.508 176.248 175.800 -0.100 0.000 1.090 6 F CA 0.208 58.168 58.000 -0.067 0.000 1.065 6 F CB 1.696 40.658 39.000 -0.063 0.000 1.184 6 F HN 0.717 nan 8.300 nan 0.000 0.499 7 G N 2.119 110.340 108.800 -0.965 0.000 2.720 7 G HA2 0.582 4.548 3.960 0.010 0.000 0.295 7 G HA3 0.582 4.548 3.960 0.010 0.000 0.295 7 G C -1.951 172.417 174.900 -0.887 0.000 1.437 7 G CA -0.399 44.340 45.100 -0.600 0.000 0.886 7 G HN 1.259 nan 8.290 nan 0.000 0.509 8 C N -0.234 118.692 119.300 -0.623 0.000 3.321 8 C HA 0.831 5.297 4.460 0.010 0.000 0.329 8 C C -0.518 174.168 174.990 -0.507 0.000 1.394 8 C CA -1.000 57.705 59.018 -0.521 0.000 1.291 8 C CB 1.214 28.744 27.740 -0.350 0.000 1.606 8 C HN 0.815 nan 8.230 nan 0.000 0.463 9 D N -0.650 119.580 120.400 -0.284 0.000 2.433 9 D HA 0.354 5.001 4.640 0.010 0.000 0.255 9 D C 1.574 177.797 176.300 -0.128 0.000 1.226 9 D CA -0.036 53.873 54.000 -0.152 0.000 1.015 9 D CB 0.611 41.318 40.800 -0.155 0.000 1.091 9 D HN 0.806 nan 8.370 nan 0.000 0.527 10 H N -0.076 118.960 119.070 -0.055 0.000 2.529 10 H HA 0.019 4.581 4.556 0.010 0.000 0.277 10 H C 1.474 176.820 175.328 0.030 0.000 0.999 10 H CA 0.615 56.635 56.048 -0.047 0.000 1.256 10 H CB -0.463 29.267 29.762 -0.052 0.000 1.402 10 H HN 0.119 nan 8.280 nan 0.000 0.566 11 V N 0.970 120.587 119.914 -0.495 0.000 2.599 11 V HA 0.033 4.159 4.120 0.010 0.000 0.245 11 V C 2.849 178.865 176.094 -0.130 0.000 1.046 11 V CA 1.280 63.407 62.300 -0.289 0.000 1.065 11 V CB -0.595 31.015 31.823 -0.355 0.000 0.703 11 V HN 0.592 nan 8.190 nan 0.000 0.464 12 G N -0.807 107.899 108.800 -0.156 0.000 2.484 12 G HA2 -0.254 3.712 3.960 0.010 0.000 0.218 12 G HA3 -0.254 3.712 3.960 0.010 0.000 0.218 12 G C 1.498 176.360 174.900 -0.063 0.000 1.130 12 G CA 0.425 45.439 45.100 -0.143 0.000 0.784 12 G HN 0.474 nan 8.290 nan 0.000 0.543 13 F N 1.482 121.334 119.950 -0.163 0.000 2.192 13 F HA -0.129 4.406 4.527 0.013 0.000 0.301 13 F C 2.348 178.073 175.800 -0.125 0.000 1.079 13 F CA 1.069 58.980 58.000 -0.148 0.000 1.303 13 F CB -0.032 38.894 39.000 -0.123 0.000 1.024 13 F HN 0.107 nan 8.300 nan 0.000 0.494 14 I N -0.024 120.546 120.570 0.001 0.000 2.300 14 I HA -0.348 3.828 4.170 0.010 0.000 0.252 14 I C 1.829 177.866 176.117 -0.132 0.000 1.119 14 I CA 1.406 62.684 61.300 -0.037 0.000 1.384 14 I CB -0.404 37.600 38.000 0.005 0.000 1.062 14 I HN 0.243 nan 8.210 nan 0.000 0.426 15 L N -0.516 120.622 121.223 -0.142 0.000 2.693 15 L HA 0.046 4.393 4.340 0.010 0.000 0.235 15 L C 2.157 178.913 176.870 -0.190 0.000 1.127 15 L CA -0.034 54.746 54.840 -0.100 0.000 0.914 15 L CB -0.142 41.938 42.059 0.035 0.000 1.193 15 L HN 0.102 nan 8.230 nan 0.000 0.502 16 K N 0.351 120.512 120.400 -0.398 0.000 2.000 16 K HA -0.262 4.064 4.320 0.010 0.000 0.218 16 K C 2.126 178.365 176.600 -0.602 0.000 1.053 16 K CA 1.974 57.904 56.287 -0.595 0.000 0.946 16 K CB -0.047 31.901 32.500 -0.920 0.000 0.723 16 K HN 0.293 nan 8.250 nan 0.000 0.446 17 H N 0.347 119.175 119.070 -0.403 0.000 2.319 17 H HA -0.107 4.456 4.556 0.011 0.000 0.299 17 H C 2.153 177.377 175.328 -0.173 0.000 1.092 17 H CA 1.953 57.841 56.048 -0.266 0.000 1.302 17 H CB -0.326 29.313 29.762 -0.205 0.000 1.373 17 H HN 0.427 nan 8.280 nan 0.000 0.497 18 E N 0.238 120.420 120.200 -0.030 0.000 2.106 18 E HA -0.075 4.281 4.350 0.010 0.000 0.192 18 E C 2.210 178.813 176.600 0.005 0.000 0.984 18 E CA 0.491 56.886 56.400 -0.008 0.000 0.806 18 E CB -0.176 29.516 29.700 -0.014 0.000 0.750 18 E HN 0.228 nan 8.360 nan 0.000 0.458 19 I N 0.014 120.571 120.570 -0.022 0.000 2.252 19 I HA -0.188 3.989 4.170 0.010 0.000 0.245 19 I C 2.004 178.125 176.117 0.007 0.000 1.102 19 I CA 0.777 62.110 61.300 0.054 0.000 1.385 19 I CB -0.234 37.859 38.000 0.156 0.000 1.064 19 I HN -0.029 nan 8.210 nan 0.000 0.414 20 V N 0.622 120.427 119.914 -0.181 0.000 2.407 20 V HA -0.279 3.847 4.120 0.010 0.000 0.248 20 V C 2.635 178.696 176.094 -0.055 0.000 1.055 20 V CA 1.684 63.866 62.300 -0.197 0.000 1.049 20 V CB -1.275 30.352 31.823 -0.326 0.000 0.662 20 V HN 0.488 nan 8.190 nan 0.000 0.455 21 A N -0.414 122.395 122.820 -0.017 0.000 1.902 21 A HA -0.300 4.027 4.320 0.010 0.000 0.217 21 A C 2.124 179.742 177.584 0.056 0.000 1.181 21 A CA 2.311 54.359 52.037 0.019 0.000 0.623 21 A CB -0.804 18.213 19.000 0.028 0.000 0.818 21 A HN 0.714 nan 8.150 nan 0.000 0.443 22 H N -0.203 118.860 119.070 -0.011 0.000 2.357 22 H HA 0.035 4.595 4.556 0.006 0.000 0.301 22 H C 1.779 177.117 175.328 0.017 0.000 1.082 22 H CA 1.716 57.767 56.048 0.005 0.000 1.342 22 H CB -0.264 29.503 29.762 0.009 0.000 1.389 22 H HN 0.346 nan 8.280 nan 0.000 0.511 23 L N -0.593 120.636 121.223 0.010 0.000 1.990 23 L HA -0.210 4.136 4.340 0.010 0.000 0.213 23 L C 2.469 179.303 176.870 -0.060 0.000 1.072 23 L CA 1.496 56.322 54.840 -0.023 0.000 0.755 23 L CB -0.551 41.535 42.059 0.045 0.000 0.889 23 L HN 0.231 nan 8.230 nan 0.000 0.432 24 V N -0.259 119.634 119.914 -0.036 0.000 2.490 24 V HA -0.286 3.840 4.120 0.010 0.000 0.250 24 V C 2.426 178.490 176.094 -0.050 0.000 1.061 24 V CA 1.835 64.118 62.300 -0.030 0.000 1.064 24 V CB -0.514 31.300 31.823 -0.015 0.000 0.670 24 V HN 0.513 nan 8.190 nan 0.000 0.461 25 E N -0.072 120.082 120.200 -0.076 0.000 2.338 25 E HA -0.192 4.165 4.350 0.010 0.000 0.197 25 E C 1.967 178.493 176.600 -0.123 0.000 1.007 25 E CA 0.543 56.894 56.400 -0.082 0.000 0.849 25 E CB 0.134 29.794 29.700 -0.066 0.000 0.774 25 E HN 0.375 nan 8.360 nan 0.000 0.506 26 R N -0.854 119.541 120.500 -0.175 0.000 2.317 26 R HA 0.101 4.447 4.340 0.010 0.000 0.208 26 R C 1.179 177.435 176.300 -0.073 0.000 0.914 26 R CA 0.731 56.741 56.100 -0.150 0.000 1.060 26 R CB 0.459 30.638 30.300 -0.201 0.000 1.015 26 R HN 0.287 nan 8.270 nan 0.000 0.498 27 G N 0.907 109.675 108.800 -0.054 0.000 2.131 27 G HA2 -0.256 3.710 3.960 0.010 0.000 0.223 27 G HA3 -0.256 3.710 3.960 0.010 0.000 0.223 27 G C 0.105 174.997 174.900 -0.014 0.000 0.990 27 G CA 0.284 45.367 45.100 -0.027 0.000 0.671 27 G HN 0.286 nan 8.290 nan 0.000 0.521 28 V N -2.186 117.722 119.914 -0.009 0.000 2.547 28 V HA 0.817 4.944 4.120 0.010 0.000 0.299 28 V C 0.242 176.350 176.094 0.022 0.000 1.040 28 V CA -0.916 61.392 62.300 0.014 0.000 0.913 28 V CB 2.066 33.910 31.823 0.035 0.000 0.992 28 V HN 0.352 nan 8.190 nan 0.000 0.449 29 E N 3.406 123.625 120.200 0.031 0.000 2.152 29 E HA 0.419 4.775 4.350 0.010 0.000 0.285 29 E C -0.964 175.669 176.600 0.054 0.000 1.043 29 E CA -0.529 55.893 56.400 0.036 0.000 0.839 29 E CB 1.480 31.200 29.700 0.034 0.000 1.069 29 E HN 0.772 nan 8.360 nan 0.000 0.399 30 V N 6.843 126.789 119.914 0.053 0.000 2.432 30 V HA 0.208 4.335 4.120 0.010 0.000 0.275 30 V C 0.438 176.586 176.094 0.090 0.000 1.043 30 V CA -0.340 62.004 62.300 0.073 0.000 0.925 30 V CB 1.049 32.892 31.823 0.033 0.000 0.985 30 V HN 0.648 nan 8.190 nan 0.000 0.466 31 I N 4.008 124.648 120.570 0.117 0.000 2.310 31 I HA 0.223 4.399 4.170 0.010 0.000 0.287 31 I C 0.036 176.257 176.117 0.174 0.000 1.073 31 I CA -0.322 61.054 61.300 0.127 0.000 1.216 31 I CB 0.921 38.983 38.000 0.104 0.000 1.415 31 I HN 0.574 nan 8.210 nan 0.000 0.480 32 D N 7.360 127.880 120.400 0.201 0.000 2.358 32 D HA 0.058 4.704 4.640 0.010 0.000 0.258 32 D C 0.199 176.690 176.300 0.318 0.000 1.223 32 D CA 0.256 54.410 54.000 0.257 0.000 0.886 32 D CB 0.880 41.857 40.800 0.295 0.000 1.120 32 D HN 0.322 nan 8.370 nan 0.000 0.482 33 K N 3.027 123.561 120.400 0.222 0.000 2.861 33 K HA 0.379 4.705 4.320 0.010 0.000 0.210 33 K C 0.754 177.379 176.600 0.042 0.000 1.112 33 K CA -0.408 56.019 56.287 0.233 0.000 1.076 33 K CB 0.464 33.050 32.500 0.143 0.000 0.853 33 K HN 0.715 nan 8.250 nan 0.000 0.463 34 G N 1.383 109.767 108.800 -0.693 0.000 2.877 34 G HA2 -0.310 3.656 3.960 0.010 0.000 0.279 34 G HA3 -0.310 3.656 3.960 0.010 0.000 0.279 34 G C 0.167 174.439 174.900 -1.048 0.000 1.431 34 G CA 0.010 43.923 45.100 -1.979 0.000 0.883 34 G HN 0.269 nan 8.290 nan 0.000 0.547 35 T N -1.394 112.410 114.554 -1.250 0.000 2.801 35 T HA 0.495 4.852 4.350 0.010 0.000 0.324 35 T C 0.851 175.032 174.700 -0.865 0.000 1.088 35 T CA 0.977 62.516 62.100 -0.936 0.000 0.975 35 T CB 0.373 68.981 68.868 -0.433 0.000 1.316 35 T HN 0.740 nan 8.240 nan 0.000 0.533 36 W N 0.786 122.134 121.300 0.080 0.000 2.036 36 W HA 0.347 5.012 4.660 0.008 0.000 0.298 36 W C 0.267 176.635 176.519 -0.253 0.000 0.885 36 W CA -0.467 56.982 57.345 0.173 0.000 1.488 36 W CB -0.413 29.145 29.460 0.164 0.000 1.079 36 W HN 0.796 nan 8.180 nan 0.000 0.506 37 S N -0.888 114.474 115.700 -0.564 0.000 2.625 37 S HA 0.274 4.750 4.470 0.010 0.000 0.271 37 S C 0.554 174.610 174.600 -0.908 0.000 1.161 37 S CA -0.122 57.570 58.200 -0.847 0.000 0.820 37 S CB 1.540 64.592 63.200 -0.246 0.000 1.137 37 S HN -0.021 nan 8.310 nan 0.000 0.470 38 S N -0.778 114.563 115.700 -0.598 0.000 2.650 38 S HA 0.165 4.641 4.470 0.010 0.000 0.219 38 S C 0.108 174.675 174.600 -0.055 0.000 0.960 38 S CA -0.291 57.781 58.200 -0.213 0.000 0.925 38 S CB -0.738 62.439 63.200 -0.039 0.000 0.775 38 S HN 0.717 nan 8.310 nan 0.000 0.525 39 E N 2.270 122.400 120.200 -0.117 0.000 2.384 39 E HA 0.123 4.479 4.350 0.010 0.000 0.266 39 E C 0.223 176.697 176.600 -0.209 0.000 1.012 39 E CA -0.410 55.923 56.400 -0.110 0.000 0.901 39 E CB 0.555 30.207 29.700 -0.081 0.000 0.967 39 E HN 0.359 nan 8.360 nan 0.000 0.435 40 R N 1.931 122.183 120.500 -0.414 0.000 2.619 40 R HA -0.027 4.319 4.340 0.010 0.000 0.268 40 R C -0.340 175.716 176.300 -0.406 0.000 0.990 40 R CA 0.927 56.494 56.100 -0.888 0.000 1.092 40 R CB 0.464 30.431 30.300 -0.554 0.000 0.935 40 R HN 0.525 nan 8.270 nan 0.000 0.415 41 T N 1.757 116.146 114.554 -0.275 0.000 2.786 41 T HA 0.118 4.474 4.350 0.010 0.000 0.316 41 T C -1.886 172.929 174.700 0.192 0.000 1.503 41 T CA -0.936 61.206 62.100 0.070 0.000 1.019 41 T CB 1.011 70.023 68.868 0.239 0.000 1.415 41 T HN 0.751 nan 8.240 nan 0.000 0.496 42 D N 2.877 123.365 120.400 0.146 0.000 2.277 42 D HA 0.145 4.792 4.640 0.010 0.000 0.249 42 D C 1.159 177.567 176.300 0.180 0.000 1.134 42 D CA -0.527 53.506 54.000 0.055 0.000 0.863 42 D CB 0.904 41.656 40.800 -0.080 0.000 1.143 42 D HN 0.727 nan 8.370 nan 0.000 0.458 43 Y N 1.250 121.678 120.300 0.213 0.000 2.352 43 Y HA 0.121 4.677 4.550 0.010 0.000 0.292 43 Y C -1.127 174.873 175.900 0.167 0.000 1.136 43 Y CA -0.020 58.207 58.100 0.212 0.000 1.227 43 Y CB -2.105 36.404 38.460 0.081 0.000 0.991 43 Y HN 0.263 nan 8.280 nan 0.000 0.545 44 P HA -0.205 nan 4.420 nan 0.000 0.218 44 P C 1.106 178.459 177.300 0.088 0.000 1.148 44 P CA 2.367 65.508 63.100 0.068 0.000 0.822 44 P CB -0.147 31.486 31.700 -0.111 0.000 0.784 45 H N -1.126 117.891 119.070 -0.088 0.000 2.290 45 H HA -0.177 4.385 4.556 0.010 0.000 0.298 45 H C 1.578 176.745 175.328 -0.267 0.000 1.087 45 H CA 1.855 57.760 56.048 -0.239 0.000 1.291 45 H CB -1.038 28.433 29.762 -0.484 0.000 1.369 45 H HN 0.143 nan 8.280 nan 0.000 0.492 46 Y N -0.392 119.849 120.300 -0.098 0.000 2.421 46 Y HA 0.024 4.581 4.550 0.011 0.000 0.292 46 Y C 2.680 178.466 175.900 -0.190 0.000 1.136 46 Y CA 0.613 58.599 58.100 -0.191 0.000 1.255 46 Y CB -0.344 38.049 38.460 -0.112 0.000 0.991 46 Y HN 0.389 nan 8.280 nan 0.000 0.552 47 A N -1.123 121.713 122.820 0.028 0.000 2.014 47 A HA -0.134 4.192 4.320 0.010 0.000 0.218 47 A C 2.379 179.866 177.584 -0.162 0.000 1.163 47 A CA 1.550 53.575 52.037 -0.021 0.000 0.652 47 A CB -0.749 18.323 19.000 0.120 0.000 0.808 47 A HN 0.349 nan 8.150 nan 0.000 0.449 48 S N -1.193 114.428 115.700 -0.132 0.000 2.395 48 S HA -0.120 4.356 4.470 0.010 0.000 0.225 48 S C 2.141 176.519 174.600 -0.369 0.000 1.027 48 S CA 1.116 59.179 58.200 -0.228 0.000 0.965 48 S CB -0.293 62.965 63.200 0.096 0.000 0.812 48 S HN 0.549 nan 8.310 nan 0.000 0.482 49 Q N 0.858 120.462 119.800 -0.328 0.000 2.020 49 Q HA -0.040 4.306 4.340 0.010 0.000 0.202 49 Q C 2.436 178.313 176.000 -0.205 0.000 0.982 49 Q CA 1.500 57.153 55.803 -0.250 0.000 0.838 49 Q CB -1.011 27.593 28.738 -0.223 0.000 0.899 49 Q HN 0.490 nan 8.270 nan 0.000 0.423 50 V N 1.365 121.156 119.914 -0.205 0.000 2.295 50 V HA -0.252 3.874 4.120 0.010 0.000 0.246 50 V C 2.445 178.398 176.094 -0.236 0.000 1.049 50 V CA 1.782 63.977 62.300 -0.176 0.000 1.024 50 V CB -1.235 30.483 31.823 -0.175 0.000 0.648 50 V HN 0.332 nan 8.190 nan 0.000 0.447 51 A N 0.040 122.617 122.820 -0.406 0.000 1.865 51 A HA -0.200 4.126 4.320 0.010 0.000 0.217 51 A C 2.227 179.549 177.584 -0.436 0.000 1.191 51 A CA 2.065 53.779 52.037 -0.540 0.000 0.623 51 A CB -0.689 17.582 19.000 -1.216 0.000 0.826 51 A HN 0.498 nan 8.150 nan 0.000 0.444 52 L N -0.913 120.028 121.223 -0.471 0.000 2.079 52 L HA -0.234 4.112 4.340 0.010 0.000 0.210 52 L C 3.054 179.855 176.870 -0.115 0.000 1.081 52 L CA 1.124 55.830 54.840 -0.223 0.000 0.752 52 L CB -0.552 41.417 42.059 -0.151 0.000 0.896 52 L HN 0.477 nan 8.230 nan 0.000 0.433 53 A N -0.535 122.218 122.820 -0.112 0.000 1.929 53 A HA -0.093 4.233 4.320 0.010 0.000 0.216 53 A C 2.331 179.892 177.584 -0.038 0.000 1.176 53 A CA 1.307 53.313 52.037 -0.052 0.000 0.628 53 A CB -0.637 18.343 19.000 -0.034 0.000 0.816 53 A HN 0.164 nan 8.150 nan 0.000 0.444 54 V N -0.051 119.828 119.914 -0.057 0.000 2.261 54 V HA -0.255 3.871 4.120 0.010 0.000 0.246 54 V C 3.055 179.137 176.094 -0.019 0.000 1.047 54 V CA 2.085 64.369 62.300 -0.026 0.000 1.015 54 V CB -1.178 30.626 31.823 -0.031 0.000 0.642 54 V HN 0.594 nan 8.190 nan 0.000 0.446 55 A N 0.332 123.132 122.820 -0.033 0.000 1.969 55 A HA -0.005 4.322 4.320 0.010 0.000 0.218 55 A C 2.210 179.795 177.584 0.001 0.000 1.169 55 A CA 1.530 53.564 52.037 -0.005 0.000 0.635 55 A CB -0.945 18.061 19.000 0.011 0.000 0.810 55 A HN 0.572 nan 8.150 nan 0.000 0.445 56 G N -1.364 107.432 108.800 -0.007 0.000 2.956 56 G HA2 0.323 4.289 3.960 0.010 0.000 0.207 56 G HA3 0.323 4.289 3.960 0.010 0.000 0.207 56 G C 1.193 176.096 174.900 0.005 0.000 1.162 56 G CA 0.542 45.643 45.100 0.002 0.000 0.796 56 G HN 1.535 nan 8.290 nan 0.000 0.527 57 G N 0.950 109.753 108.800 0.004 0.000 2.212 57 G HA2 -0.349 3.617 3.960 0.010 0.000 0.267 57 G HA3 -0.349 3.617 3.960 0.010 0.000 0.267 57 G C 0.903 175.809 174.900 0.009 0.000 1.002 57 G CA 0.823 45.927 45.100 0.007 0.000 0.729 57 G HN 0.776 nan 8.290 nan 0.000 0.517 58 E N -1.346 118.860 120.200 0.009 0.000 2.437 58 E HA 0.513 4.869 4.350 0.010 0.000 0.189 58 E C 0.401 177.013 176.600 0.020 0.000 1.054 58 E CA 0.095 56.504 56.400 0.014 0.000 0.874 58 E CB 0.760 30.469 29.700 0.014 0.000 1.011 58 E HN 0.548 nan 8.360 nan 0.000 0.474 59 V N 0.772 120.698 119.914 0.019 0.000 3.098 59 V HA -0.007 4.119 4.120 0.010 0.000 0.294 59 V C -0.698 175.413 176.094 0.028 0.000 1.351 59 V CA -0.714 61.604 62.300 0.029 0.000 0.999 59 V CB 2.322 34.168 31.823 0.037 0.000 1.104 59 V HN 0.062 nan 8.190 nan 0.000 0.438 60 D N 2.613 123.033 120.400 0.032 0.000 2.312 60 D HA 0.253 4.899 4.640 0.010 0.000 0.211 60 D C 0.558 176.879 176.300 0.036 0.000 0.964 60 D CA 1.630 55.641 54.000 0.019 0.000 0.877 60 D CB 0.766 41.567 40.800 0.001 0.000 0.924 60 D HN 0.884 nan 8.370 nan 0.000 0.515 61 G N -1.325 107.533 108.800 0.097 0.000 2.356 61 G HA2 0.471 4.438 3.960 0.010 0.000 0.294 61 G HA3 0.471 4.438 3.960 0.010 0.000 0.294 61 G C -1.165 173.861 174.900 0.211 0.000 1.423 61 G CA -0.296 44.925 45.100 0.202 0.000 0.806 61 G HN 0.171 nan 8.290 nan 0.000 0.527 62 G N -1.047 107.887 108.800 0.224 0.000 2.519 62 G HA2 0.700 4.666 3.960 0.010 0.000 0.307 62 G HA3 0.700 4.666 3.960 0.010 0.000 0.307 62 G C -1.206 173.645 174.900 -0.082 0.000 1.266 62 G CA -0.684 44.446 45.100 0.051 0.000 0.970 62 G HN 0.667 nan 8.290 nan 0.000 0.481 63 I N 0.841 121.319 120.570 -0.154 0.000 2.533 63 I HA 0.437 4.613 4.170 0.010 0.000 0.290 63 I C -0.912 174.890 176.117 -0.525 0.000 1.056 63 I CA -0.622 60.500 61.300 -0.296 0.000 1.057 63 I CB 2.305 40.262 38.000 -0.073 0.000 1.240 63 I HN 0.122 nan 8.210 nan 0.000 0.423 64 L N 7.049 127.915 121.223 -0.595 0.000 2.408 64 L HA 0.642 4.988 4.340 0.010 0.000 0.268 64 L C -0.961 175.427 176.870 -0.803 0.000 0.986 64 L CA -0.536 53.890 54.840 -0.689 0.000 0.820 64 L CB 2.578 44.369 42.059 -0.446 0.000 1.303 64 L HN 0.418 nan 8.230 nan 0.000 0.411 65 I N 2.498 122.597 120.570 -0.784 0.000 2.478 65 I HA 0.481 4.658 4.170 0.010 0.000 0.287 65 I C -0.220 175.636 176.117 -0.434 0.000 1.042 65 I CA -0.540 60.344 61.300 -0.693 0.000 1.067 65 I CB 1.748 39.368 38.000 -0.633 0.000 1.233 65 I HN 0.733 nan 8.210 nan 0.000 0.431 66 C N 2.051 121.137 119.300 -0.357 0.000 3.119 66 C HA 0.765 5.231 4.460 0.010 0.000 0.359 66 C C 1.858 176.714 174.990 -0.223 0.000 1.486 66 C CA 0.138 58.996 59.018 -0.267 0.000 1.556 66 C CB 0.953 28.529 27.740 -0.274 0.000 2.063 66 C HN 0.914 nan 8.230 nan 0.000 0.454 67 G N -0.231 108.455 108.800 -0.191 0.000 2.442 67 G HA2 -0.054 3.912 3.960 0.010 0.000 0.219 67 G HA3 -0.054 3.912 3.960 0.010 0.000 0.219 67 G C 1.412 176.245 174.900 -0.112 0.000 1.141 67 G CA 2.007 47.024 45.100 -0.138 0.000 0.763 67 G HN 1.013 nan 8.290 nan 0.000 0.554 68 T N -2.123 112.348 114.554 -0.138 0.000 2.987 68 T HA 0.392 4.749 4.350 0.010 0.000 0.248 68 T C 1.835 176.454 174.700 -0.135 0.000 0.997 68 T CA 1.255 63.288 62.100 -0.113 0.000 1.013 68 T CB -0.151 68.653 68.868 -0.107 0.000 1.077 68 T HN 1.176 nan 8.240 nan 0.000 0.483 69 G N 0.463 109.137 108.800 -0.211 0.000 2.241 69 G HA2 -0.288 3.678 3.960 0.010 0.000 0.244 69 G HA3 -0.288 3.678 3.960 0.010 0.000 0.244 69 G C 1.078 175.844 174.900 -0.222 0.000 0.998 69 G CA 0.643 45.600 45.100 -0.238 0.000 0.621 69 G HN 0.513 nan 8.290 nan 0.000 0.519 70 V N 1.472 121.268 119.914 -0.197 0.000 2.283 70 V HA 0.106 4.232 4.120 0.010 0.000 0.243 70 V C 3.142 179.098 176.094 -0.229 0.000 1.039 70 V CA 3.035 65.234 62.300 -0.167 0.000 1.016 70 V CB -1.246 30.506 31.823 -0.117 0.000 0.650 70 V HN 0.719 nan 8.190 nan 0.000 0.449 71 G N 1.341 109.912 108.800 -0.382 0.000 2.491 71 G HA2 -0.288 3.679 3.960 0.010 0.000 0.218 71 G HA3 -0.288 3.679 3.960 0.010 0.000 0.218 71 G C 1.505 176.091 174.900 -0.524 0.000 1.180 71 G CA 1.543 46.280 45.100 -0.606 0.000 0.774 71 G HN 0.642 nan 8.290 nan 0.000 0.562 72 I N 0.521 120.754 120.570 -0.561 0.000 2.394 72 I HA -0.101 4.075 4.170 0.010 0.000 0.251 72 I C 2.829 178.888 176.117 -0.097 0.000 1.136 72 I CA 1.753 62.934 61.300 -0.199 0.000 1.425 72 I CB -0.678 37.203 38.000 -0.197 0.000 1.079 72 I HN 0.270 nan 8.210 nan 0.000 0.425 73 S N 1.833 117.449 115.700 -0.140 0.000 2.406 73 S HA -0.023 4.453 4.470 0.010 0.000 0.228 73 S C 2.006 176.592 174.600 -0.023 0.000 1.020 73 S CA 0.788 58.936 58.200 -0.086 0.000 0.965 73 S CB -0.818 62.321 63.200 -0.103 0.000 0.798 73 S HN 0.524 nan 8.310 nan 0.000 0.488 74 I N 2.219 122.775 120.570 -0.023 0.000 2.252 74 I HA -0.109 4.067 4.170 0.010 0.000 0.245 74 I C 3.100 179.256 176.117 0.065 0.000 1.102 74 I CA 1.046 62.356 61.300 0.016 0.000 1.385 74 I CB -0.711 37.296 38.000 0.013 0.000 1.064 74 I HN 0.412 nan 8.210 nan 0.000 0.414 75 A N 0.961 123.847 122.820 0.111 0.000 1.865 75 A HA -0.225 4.101 4.320 0.010 0.000 0.217 75 A C 2.563 180.315 177.584 0.281 0.000 1.191 75 A CA 2.111 54.259 52.037 0.185 0.000 0.623 75 A CB -0.979 18.184 19.000 0.272 0.000 0.826 75 A HN 0.432 nan 8.150 nan 0.000 0.444 76 A N 0.071 123.030 122.820 0.231 0.000 1.883 76 A HA -0.251 4.075 4.320 0.010 0.000 0.217 76 A C 1.878 179.629 177.584 0.278 0.000 1.186 76 A CA 1.908 54.091 52.037 0.243 0.000 0.624 76 A CB -0.957 18.063 19.000 0.033 0.000 0.822 76 A HN 0.710 nan 8.150 nan 0.000 0.444 77 N N -0.664 118.122 118.700 0.144 0.000 2.443 77 N HA -0.099 4.647 4.740 0.010 0.000 0.184 77 N C 1.381 176.949 175.510 0.098 0.000 1.037 77 N CA 0.704 53.815 53.050 0.101 0.000 0.896 77 N CB 0.036 38.553 38.487 0.049 0.000 0.959 77 N HN 0.244 nan 8.380 nan 0.000 0.442 78 K N 0.245 120.697 120.400 0.087 0.000 2.288 78 K HA -0.006 4.320 4.320 0.010 0.000 0.201 78 K C -0.171 176.371 176.600 -0.097 0.000 1.048 78 K CA 0.492 56.751 56.287 -0.048 0.000 0.956 78 K CB -0.222 32.185 32.500 -0.156 0.000 0.746 78 K HN 0.130 nan 8.250 nan 0.000 0.461 79 F N 1.366 121.315 119.950 -0.003 0.000 2.456 79 F HA 0.202 4.735 4.527 0.011 0.000 0.358 79 F C 0.991 176.790 175.800 -0.002 0.000 1.095 79 F CA -0.969 57.029 58.000 -0.004 0.000 1.216 79 F CB 0.322 39.318 39.000 -0.007 0.000 1.125 79 F HN -0.115 nan 8.300 nan 0.000 0.549 80 A N 2.507 125.420 122.820 0.155 0.000 2.511 80 A HA 0.418 4.744 4.320 0.010 0.000 0.242 80 A C 1.305 178.947 177.584 0.096 0.000 1.069 80 A CA 0.464 52.556 52.037 0.093 0.000 0.763 80 A CB -0.682 18.355 19.000 0.061 0.000 1.001 80 A HN 1.576 nan 8.150 nan 0.000 0.498 81 G N 0.883 109.720 108.800 0.062 0.000 2.179 81 G HA2 -0.185 3.781 3.960 0.010 0.000 0.260 81 G HA3 -0.185 3.781 3.960 0.010 0.000 0.260 81 G C 0.071 174.995 174.900 0.041 0.000 0.977 81 G CA 0.328 45.453 45.100 0.043 0.000 0.641 81 G HN 0.730 nan 8.290 nan 0.000 0.533 82 I N 0.638 121.247 120.570 0.066 0.000 2.359 82 I HA 0.523 4.700 4.170 0.010 0.000 0.294 82 I C 0.600 176.747 176.117 0.049 0.000 0.987 82 I CA -0.656 60.679 61.300 0.058 0.000 1.225 82 I CB 1.451 39.502 38.000 0.085 0.000 1.366 82 I HN 0.075 nan 8.210 nan 0.000 0.466 83 R N 4.453 124.976 120.500 0.039 0.000 2.472 83 R HA 0.642 4.988 4.340 0.010 0.000 0.294 83 R C -0.776 175.556 176.300 0.053 0.000 1.243 83 R CA -0.497 55.623 56.100 0.035 0.000 1.023 83 R CB 1.916 32.222 30.300 0.010 0.000 1.157 83 R HN 0.744 nan 8.270 nan 0.000 0.530 84 A N 2.388 125.229 122.820 0.034 0.000 2.304 84 A HA 0.501 4.827 4.320 0.010 0.000 0.323 84 A C -0.564 177.014 177.584 -0.010 0.000 1.195 84 A CA -0.623 51.419 52.037 0.008 0.000 0.826 84 A CB 1.595 20.580 19.000 -0.026 0.000 1.184 84 A HN 0.425 nan 8.150 nan 0.000 0.496 85 V N 3.789 123.685 119.914 -0.031 0.000 2.483 85 V HA 0.689 4.815 4.120 0.010 0.000 0.295 85 V C -0.664 175.376 176.094 -0.091 0.000 1.035 85 V CA -0.419 61.857 62.300 -0.039 0.000 0.896 85 V CB 1.495 33.318 31.823 0.000 0.000 0.986 85 V HN 1.068 nan 8.190 nan 0.000 0.447 86 V N 7.740 127.617 119.914 -0.061 0.000 2.540 86 V HA 0.881 5.007 4.120 0.010 0.000 0.302 86 V C -0.245 175.831 176.094 -0.029 0.000 1.035 86 V CA 0.175 62.439 62.300 -0.060 0.000 0.873 86 V CB 1.150 32.930 31.823 -0.071 0.000 0.992 86 V HN 1.452 nan 8.190 nan 0.000 0.428 87 C N 3.178 122.474 119.300 -0.008 0.000 3.314 87 C HA 0.834 5.301 4.460 0.010 0.000 0.344 87 C C 0.639 175.629 174.990 0.000 0.000 1.461 87 C CA 0.142 59.157 59.018 -0.006 0.000 1.249 87 C CB 1.113 28.844 27.740 -0.015 0.000 1.632 87 C HN 1.182 nan 8.230 nan 0.000 0.452 88 S N -0.985 114.707 115.700 -0.013 0.000 2.900 88 S HA 0.501 4.977 4.470 0.010 0.000 0.253 88 S C -0.449 174.126 174.600 -0.041 0.000 1.029 88 S CA 0.088 58.272 58.200 -0.027 0.000 1.096 88 S CB -0.405 62.787 63.200 -0.013 0.000 1.067 88 S HN 1.139 nan 8.310 nan 0.000 0.610 89 E N -0.123 120.059 120.200 -0.031 0.000 2.413 89 E HA 0.560 4.916 4.350 0.010 0.000 0.277 89 E C -2.915 173.682 176.600 -0.004 0.000 0.958 89 E CA -1.960 54.430 56.400 -0.016 0.000 0.779 89 E CB 0.104 29.815 29.700 0.018 0.000 1.278 89 E HN -0.102 nan 8.360 nan 0.000 0.456 90 P HA -0.126 nan 4.420 nan 0.000 0.217 90 P C 0.789 178.121 177.300 0.053 0.000 1.150 90 P CA 0.888 64.000 63.100 0.020 0.000 0.832 90 P CB -0.049 31.663 31.700 0.021 0.000 0.787 91 Y N 1.046 121.333 120.300 -0.021 0.000 2.053 91 Y HA -0.260 4.296 4.550 0.010 0.000 0.277 91 Y C 2.459 178.347 175.900 -0.020 0.000 1.159 91 Y CA 2.063 60.149 58.100 -0.023 0.000 1.125 91 Y CB -1.021 37.424 38.460 -0.025 0.000 0.969 91 Y HN -0.131 nan 8.280 nan 0.000 0.492 92 S N 0.224 115.909 115.700 -0.024 0.000 2.374 92 S HA -0.300 4.176 4.470 0.010 0.000 0.227 92 S C 2.246 176.782 174.600 -0.106 0.000 1.037 92 S CA 1.332 59.477 58.200 -0.091 0.000 1.024 92 S CB -0.968 62.239 63.200 0.012 0.000 0.861 92 S HN 0.655 nan 8.310 nan 0.000 0.456 93 A N 0.981 123.780 122.820 -0.036 0.000 1.902 93 A HA -0.194 4.132 4.320 0.010 0.000 0.217 93 A C 2.123 179.763 177.584 0.094 0.000 1.181 93 A CA 1.784 53.864 52.037 0.073 0.000 0.623 93 A CB -0.735 18.316 19.000 0.084 0.000 0.818 93 A HN 0.574 nan 8.150 nan 0.000 0.443 94 Q N -1.048 118.724 119.800 -0.047 0.000 2.020 94 Q HA -0.167 4.179 4.340 0.010 0.000 0.202 94 Q C 2.002 177.864 176.000 -0.229 0.000 0.982 94 Q CA 1.707 57.443 55.803 -0.111 0.000 0.838 94 Q CB -0.236 28.420 28.738 -0.137 0.000 0.899 94 Q HN 0.496 nan 8.270 nan 0.000 0.423 95 L N 0.714 121.677 121.223 -0.433 0.000 2.093 95 L HA -0.143 4.204 4.340 0.010 0.000 0.208 95 L C 2.454 179.123 176.870 -0.334 0.000 1.085 95 L CA 2.152 56.665 54.840 -0.545 0.000 0.755 95 L CB -0.649 40.932 42.059 -0.797 0.000 0.904 95 L HN 0.388 nan 8.230 nan 0.000 0.435 96 S N -1.180 114.418 115.700 -0.170 0.000 2.419 96 S HA -0.252 4.225 4.470 0.010 0.000 0.233 96 S C 2.192 176.789 174.600 -0.005 0.000 1.016 96 S CA 1.153 59.328 58.200 -0.042 0.000 0.974 96 S CB -0.374 62.851 63.200 0.041 0.000 0.786 96 S HN 0.434 nan 8.310 nan 0.000 0.492 97 R N 1.153 121.637 120.500 -0.025 0.000 2.052 97 R HA 0.153 4.500 4.340 0.010 0.000 0.226 97 R C 2.689 178.990 176.300 0.002 0.000 1.145 97 R CA 1.841 57.906 56.100 -0.058 0.000 0.952 97 R CB -0.900 29.309 30.300 -0.152 0.000 0.847 97 R HN 0.590 nan 8.270 nan 0.000 0.431 98 Q N -1.093 118.681 119.800 -0.042 0.000 2.077 98 Q HA -0.224 4.122 4.340 0.010 0.000 0.206 98 Q C 1.980 178.096 176.000 0.193 0.000 0.989 98 Q CA 2.212 58.032 55.803 0.028 0.000 0.853 98 Q CB -0.212 28.453 28.738 -0.121 0.000 0.907 98 Q HN 0.659 nan 8.270 nan 0.000 0.418 99 H N -1.152 117.837 119.070 -0.135 0.000 2.439 99 H HA 0.139 4.701 4.556 0.011 0.000 0.299 99 H C 1.219 176.574 175.328 0.044 0.000 1.033 99 H CA 0.249 56.139 56.048 -0.262 0.000 1.348 99 H CB 0.486 30.004 29.762 -0.406 0.000 1.449 99 H HN 0.206 nan 8.280 nan 0.000 0.544 100 N N 1.044 119.812 118.700 0.113 0.000 2.280 100 N HA -0.055 4.691 4.740 0.010 0.000 0.192 100 N C -0.166 175.247 175.510 -0.162 0.000 1.109 100 N CA 0.408 53.466 53.050 0.014 0.000 0.855 100 N CB 0.322 38.825 38.487 0.025 0.000 0.974 100 N HN 0.279 nan 8.380 nan 0.000 0.482 101 D N 1.627 121.874 120.400 -0.254 0.000 2.704 101 D HA -0.148 4.498 4.640 0.010 0.000 0.232 101 D C -0.557 175.615 176.300 -0.214 0.000 1.183 101 D CA 0.662 54.389 54.000 -0.455 0.000 0.647 101 D CB -1.195 38.847 40.800 -1.263 0.000 1.013 101 D HN 0.371 nan 8.370 nan 0.000 0.415 102 T N -1.257 113.268 114.554 -0.048 0.000 2.926 102 T HA 0.343 4.699 4.350 0.010 0.000 0.307 102 T C 1.145 175.942 174.700 0.160 0.000 1.059 102 T CA -0.038 62.121 62.100 0.099 0.000 1.122 102 T CB 1.098 70.124 68.868 0.262 0.000 0.972 102 T HN 0.351 nan 8.240 nan 0.000 0.545 103 N N -0.245 118.589 118.700 0.225 0.000 2.194 103 N HA 0.316 5.062 4.740 0.010 0.000 0.231 103 N C -0.962 174.795 175.510 0.411 0.000 1.247 103 N CA -0.543 52.669 53.050 0.270 0.000 0.884 103 N CB 0.556 39.098 38.487 0.091 0.000 1.146 103 N HN 0.456 nan 8.380 nan 0.000 0.516 104 V N 1.069 121.207 119.914 0.375 0.000 2.711 104 V HA 0.376 4.502 4.120 0.010 0.000 0.304 104 V C -1.259 174.669 176.094 -0.275 0.000 1.097 104 V CA -0.788 61.530 62.300 0.029 0.000 0.906 104 V CB 2.670 34.473 31.823 -0.034 0.000 1.015 104 V HN 0.244 nan 8.190 nan 0.000 0.427 105 L N 4.213 124.983 121.223 -0.754 0.000 2.341 105 L HA 0.973 5.319 4.340 0.010 0.000 0.278 105 L C -0.286 176.307 176.870 -0.463 0.000 1.005 105 L CA -0.288 54.035 54.840 -0.863 0.000 0.818 105 L CB 1.795 42.857 42.059 -1.662 0.000 1.259 105 L HN 0.854 nan 8.230 nan 0.000 0.418 106 A N 4.278 126.930 122.820 -0.279 0.000 2.498 106 A HA 0.904 5.231 4.320 0.010 0.000 0.298 106 A C -1.410 176.128 177.584 -0.077 0.000 1.075 106 A CA -0.431 51.427 52.037 -0.299 0.000 0.714 106 A CB 1.685 20.517 19.000 -0.280 0.000 1.299 106 A HN 0.673 nan 8.150 nan 0.000 0.407 107 F N -1.024 118.801 119.950 -0.207 0.000 2.741 107 F HA 0.793 5.326 4.527 0.009 0.000 0.313 107 F C 0.104 175.817 175.800 -0.145 0.000 1.153 107 F CA -0.864 57.040 58.000 -0.159 0.000 0.931 107 F CB 1.044 39.961 39.000 -0.139 0.000 1.335 107 F HN 0.820 nan 8.300 nan 0.000 0.460 108 G N -0.129 108.729 108.800 0.097 0.000 2.368 108 G HA2 0.444 4.410 3.960 0.010 0.000 0.320 108 G HA3 0.444 4.410 3.960 0.010 0.000 0.320 108 G C 0.312 175.242 174.900 0.050 0.000 1.158 108 G CA -0.206 44.889 45.100 -0.007 0.000 0.912 108 G HN 1.081 nan 8.290 nan 0.000 0.456 109 S N 2.251 117.945 115.700 -0.011 0.000 2.481 109 S HA -0.039 4.437 4.470 0.010 0.000 0.231 109 S C 1.752 176.353 174.600 0.001 0.000 0.996 109 S CA 0.279 58.488 58.200 0.015 0.000 0.942 109 S CB 0.065 63.250 63.200 -0.025 0.000 0.768 109 S HN 0.399 nan 8.310 nan 0.000 0.520 110 R N 0.422 120.912 120.500 -0.016 0.000 2.312 110 R HA 0.398 4.745 4.340 0.010 0.000 0.205 110 R C 1.494 177.789 176.300 -0.008 0.000 0.904 110 R CA 0.257 56.348 56.100 -0.015 0.000 1.052 110 R CB -0.525 29.759 30.300 -0.026 0.000 1.014 110 R HN 0.464 nan 8.270 nan 0.000 0.503 111 V N -0.723 119.191 119.914 -0.001 0.000 2.806 111 V HA 0.180 4.306 4.120 0.010 0.000 0.239 111 V C 0.817 176.911 176.094 0.001 0.000 1.113 111 V CA 0.375 62.674 62.300 -0.001 0.000 1.137 111 V CB 0.589 32.412 31.823 0.000 0.000 0.865 111 V HN -0.122 nan 8.190 nan 0.000 0.482 112 V N 0.346 120.269 119.914 0.015 0.000 2.581 112 V HA 0.821 4.947 4.120 0.010 0.000 0.303 112 V C 0.518 176.606 176.094 -0.009 0.000 1.041 112 V CA -0.143 62.153 62.300 -0.007 0.000 0.907 112 V CB 1.394 33.201 31.823 -0.028 0.000 0.994 112 V HN 0.366 nan 8.190 nan 0.000 0.442 113 G N 3.099 111.880 108.800 -0.032 0.000 2.599 113 G HA2 0.340 4.306 3.960 0.010 0.000 0.264 113 G HA3 0.340 4.306 3.960 0.010 0.000 0.264 113 G C 0.531 175.401 174.900 -0.051 0.000 1.200 113 G CA -0.109 44.971 45.100 -0.033 0.000 0.896 113 G HN 0.834 nan 8.290 nan 0.000 0.536 114 L N -0.407 120.788 121.223 -0.046 0.000 2.017 114 L HA -0.039 4.307 4.340 0.010 0.000 0.208 114 L C 2.572 179.374 176.870 -0.115 0.000 1.073 114 L CA 1.983 56.785 54.840 -0.064 0.000 0.745 114 L CB -0.311 41.718 42.059 -0.050 0.000 0.894 114 L HN 0.499 nan 8.230 nan 0.000 0.432 115 E N -0.359 119.778 120.200 -0.105 0.000 2.106 115 E HA -0.199 4.157 4.350 0.010 0.000 0.192 115 E C 2.317 178.830 176.600 -0.144 0.000 0.984 115 E CA 1.250 57.575 56.400 -0.126 0.000 0.806 115 E CB -0.485 29.160 29.700 -0.091 0.000 0.750 115 E HN 0.538 nan 8.360 nan 0.000 0.458 116 L N 0.187 121.333 121.223 -0.129 0.000 2.093 116 L HA -0.102 4.244 4.340 0.010 0.000 0.208 116 L C 2.200 178.935 176.870 -0.224 0.000 1.085 116 L CA 1.090 55.845 54.840 -0.141 0.000 0.755 116 L CB -0.234 41.759 42.059 -0.109 0.000 0.904 116 L HN 0.063 nan 8.230 nan 0.000 0.435 117 A N -0.062 122.593 122.820 -0.275 0.000 1.933 117 A HA -0.240 4.086 4.320 0.010 0.000 0.218 117 A C 2.212 179.524 177.584 -0.453 0.000 1.175 117 A CA 1.716 53.445 52.037 -0.513 0.000 0.628 117 A CB -0.290 18.471 19.000 -0.399 0.000 0.814 117 A HN 0.375 nan 8.150 nan 0.000 0.444 118 K N -1.155 119.055 120.400 -0.318 0.000 2.097 118 K HA -0.020 4.306 4.320 0.010 0.000 0.205 118 K C 2.124 178.597 176.600 -0.210 0.000 1.050 118 K CA 1.451 57.522 56.287 -0.360 0.000 0.938 118 K CB -0.237 31.908 32.500 -0.593 0.000 0.718 118 K HN 0.585 nan 8.250 nan 0.000 0.442 119 M N 0.880 120.376 119.600 -0.174 0.000 2.086 119 M HA -0.168 4.318 4.480 0.010 0.000 0.261 119 M C 1.899 178.156 176.300 -0.071 0.000 1.067 119 M CA 1.679 56.926 55.300 -0.089 0.000 1.116 119 M CB -0.057 32.494 32.600 -0.082 0.000 1.348 119 M HN 0.092 nan 8.290 nan 0.000 0.407 120 I N 0.096 120.577 120.570 -0.148 0.000 2.264 120 I HA -0.263 3.913 4.170 0.010 0.000 0.248 120 I C 2.279 178.357 176.117 -0.065 0.000 1.111 120 I CA 1.474 62.687 61.300 -0.144 0.000 1.382 120 I CB -0.639 37.180 38.000 -0.301 0.000 1.060 120 I HN 0.360 nan 8.210 nan 0.000 0.418 121 V N -2.240 117.627 119.914 -0.079 0.000 2.548 121 V HA -0.148 3.978 4.120 0.010 0.000 0.249 121 V C 1.889 178.107 176.094 0.206 0.000 1.055 121 V CA 1.553 63.916 62.300 0.106 0.000 1.065 121 V CB -0.691 31.215 31.823 0.139 0.000 0.681 121 V HN 0.259 nan 8.190 nan 0.000 0.462 122 D N 1.664 122.154 120.400 0.149 0.000 2.097 122 D HA -0.058 4.589 4.640 0.010 0.000 0.197 122 D C 2.351 178.713 176.300 0.103 0.000 0.984 122 D CA 1.972 56.055 54.000 0.138 0.000 0.826 122 D CB -0.321 40.550 40.800 0.119 0.000 0.973 122 D HN 0.563 nan 8.370 nan 0.000 0.460 123 A N 0.162 123.036 122.820 0.090 0.000 1.940 123 A HA -0.185 4.141 4.320 0.010 0.000 0.219 123 A C 2.132 179.785 177.584 0.114 0.000 1.176 123 A CA 1.356 53.437 52.037 0.072 0.000 0.631 123 A CB -1.054 17.978 19.000 0.052 0.000 0.814 123 A HN 0.363 nan 8.150 nan 0.000 0.446 124 W N 0.331 121.613 121.300 -0.029 0.000 2.407 124 W HA -0.017 4.648 4.660 0.008 0.000 0.305 124 W C 1.886 178.401 176.519 -0.007 0.000 1.196 124 W CA 1.587 58.919 57.345 -0.021 0.000 1.311 124 W CB -0.343 29.115 29.460 -0.003 0.000 1.135 124 W HN 0.237 nan 8.180 nan 0.000 0.514 125 L N -0.091 121.214 121.223 0.136 0.000 2.017 125 L HA -0.095 4.251 4.340 0.010 0.000 0.208 125 L C 2.556 179.358 176.870 -0.114 0.000 1.073 125 L CA 1.599 56.417 54.840 -0.037 0.000 0.745 125 L CB -1.471 40.640 42.059 0.086 0.000 0.894 125 L HN 0.183 nan 8.230 nan 0.000 0.432 126 G N -0.535 108.234 108.800 -0.052 0.000 2.572 126 G HA2 0.120 4.087 3.960 0.010 0.000 0.216 126 G HA3 0.120 4.087 3.960 0.010 0.000 0.216 126 G C 0.735 175.584 174.900 -0.084 0.000 1.133 126 G CA 0.423 45.488 45.100 -0.059 0.000 0.791 126 G HN 0.383 nan 8.290 nan 0.000 0.538 127 A N -0.623 122.126 122.820 -0.117 0.000 2.332 127 A HA 0.676 5.002 4.320 0.010 0.000 0.258 127 A C -0.026 177.478 177.584 -0.134 0.000 1.087 127 A CA -0.100 51.866 52.037 -0.118 0.000 0.802 127 A CB 0.622 19.547 19.000 -0.125 0.000 1.042 127 A HN 0.321 nan 8.150 nan 0.000 0.489 128 Q N -0.703 119.050 119.800 -0.079 0.000 2.397 128 Q HA 0.426 4.772 4.340 0.010 0.000 0.275 128 Q C -1.701 174.320 176.000 0.034 0.000 1.090 128 Q CA -0.714 55.065 55.803 -0.040 0.000 0.809 128 Q CB 1.905 30.624 28.738 -0.033 0.000 1.362 128 Q HN 0.732 nan 8.270 nan 0.000 0.431 129 Y N 2.197 122.450 120.300 -0.079 0.000 2.465 129 Y HA 0.042 4.598 4.550 0.010 0.000 0.331 129 Y C 0.188 176.086 175.900 -0.003 0.000 1.102 129 Y CA 0.534 58.609 58.100 -0.042 0.000 1.358 129 Y CB 0.797 39.235 38.460 -0.036 0.000 1.213 129 Y HN 0.747 nan 8.280 nan 0.000 0.525 130 E N 4.273 124.290 120.200 -0.306 0.000 2.478 130 E HA 0.143 4.499 4.350 0.010 0.000 0.194 130 E C 1.608 177.912 176.600 -0.493 0.000 1.045 130 E CA 0.361 56.587 56.400 -0.290 0.000 0.868 130 E CB 0.014 29.691 29.700 -0.038 0.000 0.885 130 E HN 1.092 nan 8.360 nan 0.000 0.505 131 G N 1.696 109.741 108.800 -1.257 0.000 2.672 131 G HA2 -0.415 3.551 3.960 0.010 0.000 0.324 131 G HA3 -0.415 3.551 3.960 0.010 0.000 0.324 131 G C 0.885 175.636 174.900 -0.248 0.000 1.286 131 G CA 0.491 45.108 45.100 -0.806 0.000 1.004 131 G HN 0.763 nan 8.290 nan 0.000 0.548 132 G N -0.221 108.479 108.800 -0.166 0.000 2.611 132 G HA2 -0.253 3.713 3.960 0.010 0.000 0.301 132 G HA3 -0.253 3.713 3.960 0.010 0.000 0.301 132 G C 1.340 176.159 174.900 -0.134 0.000 1.233 132 G CA 2.951 47.975 45.100 -0.127 0.000 0.993 132 G HN 2.123 nan 8.290 nan 0.000 0.553 133 R N -0.014 120.347 120.500 -0.233 0.000 2.120 133 R HA -0.010 4.337 4.340 0.010 0.000 0.234 133 R C 2.208 178.369 176.300 -0.232 0.000 1.123 133 R CA 2.278 58.225 56.100 -0.256 0.000 0.975 133 R CB -0.792 29.303 30.300 -0.341 0.000 0.866 133 R HN 0.768 nan 8.270 nan 0.000 0.446 134 H N 0.459 119.495 119.070 -0.056 0.000 2.518 134 H HA -0.044 4.519 4.556 0.011 0.000 0.289 134 H C 2.714 178.122 175.328 0.132 0.000 1.051 134 H CA 1.676 57.736 56.048 0.021 0.000 1.280 134 H CB -0.113 29.674 29.762 0.043 0.000 1.380 134 H HN 0.602 nan 8.280 nan 0.000 0.566 135 Q N 0.793 120.708 119.800 0.192 0.000 2.170 135 Q HA -0.194 4.153 4.340 0.010 0.000 0.203 135 Q C 2.412 178.485 176.000 0.122 0.000 0.976 135 Q CA 1.912 57.842 55.803 0.212 0.000 0.858 135 Q CB -1.379 27.438 28.738 0.131 0.000 0.907 135 Q HN 0.794 nan 8.270 nan 0.000 0.433 136 Q N 0.994 120.834 119.800 0.066 0.000 2.084 136 Q HA -0.181 4.166 4.340 0.010 0.000 0.202 136 Q C 2.256 178.288 176.000 0.053 0.000 0.978 136 Q CA 1.635 57.462 55.803 0.041 0.000 0.844 136 Q CB -0.476 28.268 28.738 0.010 0.000 0.898 136 Q HN 0.757 nan 8.270 nan 0.000 0.426 137 R N -0.106 120.437 120.500 0.073 0.000 2.075 137 R HA -0.025 4.321 4.340 0.010 0.000 0.232 137 R C 2.341 178.686 176.300 0.075 0.000 1.126 137 R CA 1.410 57.556 56.100 0.078 0.000 0.963 137 R CB -1.066 29.300 30.300 0.110 0.000 0.858 137 R HN 0.437 nan 8.270 nan 0.000 0.435 138 V N 1.610 121.580 119.914 0.094 0.000 2.427 138 V HA -0.195 3.931 4.120 0.010 0.000 0.248 138 V C 2.196 178.313 176.094 0.038 0.000 1.051 138 V CA 1.651 63.981 62.300 0.052 0.000 1.048 138 V CB -0.410 31.430 31.823 0.028 0.000 0.666 138 V HN 0.336 nan 8.190 nan 0.000 0.456 139 E N -0.036 120.194 120.200 0.050 0.000 2.106 139 E HA -0.157 4.200 4.350 0.010 0.000 0.192 139 E C 2.300 178.918 176.600 0.029 0.000 0.984 139 E CA 1.150 57.572 56.400 0.037 0.000 0.806 139 E CB -0.287 29.436 29.700 0.039 0.000 0.750 139 E HN 0.604 nan 8.360 nan 0.000 0.458 140 A N 0.822 123.662 122.820 0.032 0.000 1.972 140 A HA -0.168 4.158 4.320 0.010 0.000 0.219 140 A C 2.081 179.679 177.584 0.024 0.000 1.169 140 A CA 0.964 53.017 52.037 0.027 0.000 0.635 140 A CB -0.458 18.560 19.000 0.029 0.000 0.810 140 A HN 0.169 nan 8.150 nan 0.000 0.446 141 I N 0.159 120.745 120.570 0.025 0.000 2.202 141 I HA -0.210 3.966 4.170 0.010 0.000 0.242 141 I C 2.760 178.888 176.117 0.018 0.000 1.091 141 I CA 1.801 63.114 61.300 0.021 0.000 1.368 141 I CB -0.669 37.343 38.000 0.020 0.000 1.058 141 I HN 0.483 nan 8.210 nan 0.000 0.410 142 T N -0.210 114.354 114.554 0.017 0.000 2.821 142 T HA -0.072 4.284 4.350 0.010 0.000 0.267 142 T C 2.031 176.740 174.700 0.015 0.000 1.046 142 T CA 0.942 63.051 62.100 0.016 0.000 1.139 142 T CB -0.525 68.353 68.868 0.015 0.000 0.871 142 T HN 0.354 nan 8.240 nan 0.000 0.454 143 A N 2.644 125.474 122.820 0.015 0.000 1.883 143 A HA 0.011 4.337 4.320 0.010 0.000 0.217 143 A C 2.449 180.039 177.584 0.011 0.000 1.186 143 A CA 1.731 53.776 52.037 0.013 0.000 0.624 143 A CB -0.928 18.081 19.000 0.014 0.000 0.822 143 A HN 0.797 nan 8.150 nan 0.000 0.444 144 I N -0.995 119.582 120.570 0.012 0.000 2.394 144 I HA -0.218 3.958 4.170 0.010 0.000 0.251 144 I C 2.113 178.234 176.117 0.007 0.000 1.136 144 I CA 2.095 63.401 61.300 0.009 0.000 1.425 144 I CB -0.616 37.390 38.000 0.010 0.000 1.079 144 I HN 0.594 nan 8.210 nan 0.000 0.425 145 E N 2.364 122.569 120.200 0.008 0.000 2.072 145 E HA -0.306 4.051 4.350 0.010 0.000 0.191 145 E C 2.067 178.669 176.600 0.003 0.000 0.985 145 E CA 1.404 57.807 56.400 0.006 0.000 0.801 145 E CB -0.561 29.146 29.700 0.011 0.000 0.750 145 E HN 0.770 nan 8.360 nan 0.000 0.452 146 Q N 1.114 120.918 119.800 0.006 0.000 2.369 146 Q HA 0.023 4.369 4.340 0.010 0.000 0.206 146 Q C 1.205 177.206 176.000 0.002 0.000 0.963 146 Q CA 0.740 56.546 55.803 0.005 0.000 0.894 146 Q CB -0.068 28.675 28.738 0.008 0.000 0.965 146 Q HN 0.165 nan 8.270 nan 0.000 0.475 147 R N 0.000 120.501 120.500 0.002 0.000 2.786 147 R HA 0.000 4.346 4.340 0.010 0.000 0.208 147 R CA 0.000 56.101 56.100 0.001 0.000 0.921 147 R CB 0.000 30.302 30.300 0.003 0.000 0.687 147 R HN 0.000 nan 8.270 nan 0.000 0.535