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 3gy9_1_A DATA FIRST_RESID 2 DATA SEQUENCE DVTIERVNDF DGYNWLPLLA KSSQEGFQLV ERXLRNRREE SFQEDGEAXF DATA SEQUENCE VALSTTNQVL ACGGYXKQSG QARTGRIRHV YVLPEARSHG IGTALLEKIX DATA SEQUENCE SEAFLTYDRL VLYSEQADPF YQGLGFQLVS GEKITHTLDK TAFADSNR 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 2 D HA 0.000 nan 4.640 nan 0.000 0.175 2 D C 0.000 176.285 176.300 -0.024 0.000 2.045 2 D CA 0.000 53.986 54.000 -0.024 0.000 0.868 2 D CB 0.000 40.788 40.800 -0.021 0.000 0.688 3 V N -0.855 119.050 119.914 -0.015 0.000 3.074 3 V HA 0.979 5.099 4.120 0.000 0.000 0.314 3 V C 0.021 176.113 176.094 -0.003 0.000 1.117 3 V CA -0.750 61.543 62.300 -0.012 0.000 1.014 3 V CB 2.031 33.847 31.823 -0.012 0.000 1.057 3 V HN 0.543 nan 8.190 nan 0.000 0.438 4 T N 0.978 115.534 114.554 0.003 0.000 2.829 4 T HA 0.746 5.096 4.350 0.000 0.000 0.280 4 T C -0.564 174.147 174.700 0.019 0.000 0.999 4 T CA -0.615 61.492 62.100 0.012 0.000 0.983 4 T CB 1.438 70.317 68.868 0.020 0.000 0.968 4 T HN 0.683 nan 8.240 nan 0.000 0.446 5 I N 3.511 124.092 120.570 0.018 0.000 2.321 5 I HA 0.407 4.577 4.170 0.000 0.000 0.291 5 I C 0.369 176.540 176.117 0.090 0.000 0.998 5 I CA -0.584 60.734 61.300 0.029 0.000 1.227 5 I CB 0.835 38.806 38.000 -0.048 0.000 1.368 5 I HN 0.945 nan 8.210 nan 0.000 0.466 6 E N 6.019 126.314 120.200 0.158 0.000 2.312 6 E HA 0.545 4.896 4.350 0.000 0.000 0.267 6 E C -0.625 176.158 176.600 0.305 0.000 0.894 6 E CA -1.127 55.400 56.400 0.213 0.000 0.773 6 E CB 2.294 32.083 29.700 0.149 0.000 1.241 6 E HN 0.451 nan 8.360 nan 0.000 0.432 7 R N 1.740 122.414 120.500 0.289 0.000 2.442 7 R HA 0.168 4.509 4.340 0.000 0.000 0.291 7 R C -0.764 175.510 176.300 -0.042 0.000 1.069 7 R CA -0.370 55.755 56.100 0.042 0.000 1.022 7 R CB 0.777 31.101 30.300 0.040 0.000 0.976 7 R HN 0.465 nan 8.270 nan 0.000 0.443 8 V N 6.030 125.819 119.914 -0.209 0.000 2.372 8 V HA 0.053 4.173 4.120 0.000 0.000 0.261 8 V C 0.455 176.409 176.094 -0.233 0.000 1.055 8 V CA 0.173 62.332 62.300 -0.235 0.000 0.930 8 V CB 0.892 32.378 31.823 -0.561 0.000 1.031 8 V HN 0.907 nan 8.190 nan 0.000 0.479 9 N N 2.601 121.252 118.700 -0.081 0.000 2.250 9 N HA 0.078 4.819 4.740 0.000 0.000 0.190 9 N C -0.117 175.387 175.510 -0.010 0.000 1.116 9 N CA -0.005 53.017 53.050 -0.047 0.000 0.881 9 N CB 0.574 39.059 38.487 -0.004 0.000 1.006 9 N HN 0.661 nan 8.380 nan 0.000 0.491 10 D N -0.502 119.906 120.400 0.013 0.000 2.330 10 D HA 0.142 4.782 4.640 0.000 0.000 0.249 10 D C -0.138 176.291 176.300 0.215 0.000 1.306 10 D CA -0.626 53.427 54.000 0.088 0.000 0.956 10 D CB 0.040 40.858 40.800 0.029 0.000 1.261 10 D HN -0.137 nan 8.370 nan 0.000 0.544 11 F N 0.957 121.089 119.950 0.303 0.000 2.250 11 F HA -0.077 4.451 4.527 0.001 0.000 0.301 11 F C 1.826 177.950 175.800 0.540 0.000 1.077 11 F CA 1.002 59.289 58.000 0.478 0.000 1.348 11 F CB 0.188 39.318 39.000 0.216 0.000 1.040 11 F HN 0.360 nan 8.300 nan 0.000 0.509 12 D N -0.650 120.013 120.400 0.439 0.000 2.349 12 D HA 0.018 4.658 4.640 0.000 0.000 0.224 12 D C 2.066 178.453 176.300 0.146 0.000 1.029 12 D CA 0.686 54.862 54.000 0.294 0.000 0.879 12 D CB -0.205 40.704 40.800 0.182 0.000 0.906 12 D HN 0.338 nan 8.370 nan 0.000 0.528 13 G N -0.456 108.361 108.800 0.027 0.000 3.337 13 G HA2 0.112 4.072 3.960 0.000 0.000 0.246 13 G HA3 0.112 4.072 3.960 0.000 0.000 0.246 13 G C -0.155 174.423 174.900 -0.535 0.000 1.131 13 G CA -0.146 44.790 45.100 -0.274 0.000 0.773 13 G HN 0.093 nan 8.290 nan 0.000 0.544 14 Y N -0.844 119.393 120.300 -0.106 0.000 2.536 14 Y HA 0.438 4.988 4.550 -0.000 0.000 0.347 14 Y C -0.311 175.364 175.900 -0.376 0.000 1.000 14 Y CA -1.728 56.144 58.100 -0.380 0.000 1.051 14 Y CB 1.502 39.439 38.460 -0.871 0.000 1.259 14 Y HN -0.084 nan 8.280 nan 0.000 0.468 15 N N 1.587 120.189 118.700 -0.163 0.000 2.439 15 N HA 0.046 4.786 4.740 0.000 0.000 0.243 15 N C -0.591 174.840 175.510 -0.132 0.000 1.088 15 N CA -0.339 52.662 53.050 -0.082 0.000 0.940 15 N CB 0.204 38.672 38.487 -0.032 0.000 1.180 15 N HN 0.721 nan 8.380 nan 0.000 0.505 16 W N 3.181 124.543 121.300 0.105 0.000 3.139 16 W HA 0.247 4.908 4.660 0.001 0.000 0.260 16 W C 1.682 178.228 176.519 0.045 0.000 1.312 16 W CA -0.349 57.040 57.345 0.073 0.000 1.606 16 W CB 0.131 29.632 29.460 0.069 0.000 1.118 16 W HN 0.468 nan 8.180 nan 0.000 0.675 17 L N 0.918 122.275 121.223 0.223 0.000 2.012 17 L HA -0.184 4.156 4.340 0.000 0.000 0.210 17 L C -0.240 176.701 176.870 0.119 0.000 1.073 17 L CA 1.447 56.375 54.840 0.146 0.000 0.748 17 L CB -1.974 40.145 42.059 0.100 0.000 0.891 17 L HN -0.102 nan 8.230 nan 0.000 0.431 18 P HA -0.195 nan 4.420 nan 0.000 0.215 18 P C 1.788 179.165 177.300 0.129 0.000 1.153 18 P CA 1.164 64.322 63.100 0.096 0.000 0.853 18 P CB 0.069 31.813 31.700 0.073 0.000 0.788 19 L N -1.275 120.049 121.223 0.168 0.000 2.046 19 L HA -0.126 4.214 4.340 0.000 0.000 0.208 19 L C 2.345 179.266 176.870 0.086 0.000 1.077 19 L CA 1.641 56.603 54.840 0.204 0.000 0.747 19 L CB -1.278 40.961 42.059 0.300 0.000 0.896 19 L HN -0.115 nan 8.230 nan 0.000 0.432 20 L N -1.434 119.846 121.223 0.096 0.000 2.046 20 L HA -0.210 4.131 4.340 0.000 0.000 0.208 20 L C 2.593 179.470 176.870 0.012 0.000 1.077 20 L CA 1.240 56.093 54.840 0.022 0.000 0.747 20 L CB -0.765 41.322 42.059 0.047 0.000 0.896 20 L HN 0.321 nan 8.230 nan 0.000 0.432 21 A N -0.340 122.509 122.820 0.049 0.000 1.855 21 A HA -0.162 4.159 4.320 0.000 0.000 0.215 21 A C 2.327 179.946 177.584 0.059 0.000 1.191 21 A CA 1.331 53.397 52.037 0.047 0.000 0.613 21 A CB -0.273 18.761 19.000 0.056 0.000 0.829 21 A HN 0.172 nan 8.150 nan 0.000 0.442 22 K N 0.674 121.132 120.400 0.096 0.000 2.057 22 K HA -0.109 4.212 4.320 0.000 0.000 0.206 22 K C 2.464 179.165 176.600 0.168 0.000 1.050 22 K CA 1.669 58.050 56.287 0.155 0.000 0.935 22 K CB -0.764 31.877 32.500 0.235 0.000 0.715 22 K HN 0.677 nan 8.250 nan 0.000 0.439 23 S N 1.254 116.954 115.700 0.000 0.000 2.368 23 S HA -0.155 4.315 4.470 0.000 0.000 0.225 23 S C 2.315 176.932 174.600 0.028 0.000 1.030 23 S CA 1.758 59.849 58.200 -0.182 0.000 0.999 23 S CB -0.577 62.143 63.200 -0.801 0.000 0.844 23 S HN 0.359 nan 8.310 nan 0.000 0.459 24 S N 1.851 117.546 115.700 -0.008 0.000 2.368 24 S HA -0.202 4.268 4.470 0.000 0.000 0.225 24 S C 2.112 176.719 174.600 0.010 0.000 1.030 24 S CA 1.142 59.343 58.200 0.002 0.000 0.999 24 S CB -0.911 62.285 63.200 -0.007 0.000 0.844 24 S HN 0.620 nan 8.310 nan 0.000 0.459 25 Q N 0.959 120.779 119.800 0.033 0.000 2.112 25 Q HA -0.135 4.206 4.340 0.000 0.000 0.206 25 Q C 2.066 178.075 176.000 0.016 0.000 0.987 25 Q CA 1.737 57.559 55.803 0.031 0.000 0.858 25 Q CB -0.246 28.525 28.738 0.054 0.000 0.905 25 Q HN 0.739 nan 8.270 nan 0.000 0.420 26 E N -1.298 118.931 120.200 0.048 0.000 2.482 26 E HA -0.012 4.339 4.350 0.000 0.000 0.196 26 E C 0.750 177.192 176.600 -0.263 0.000 1.047 26 E CA 0.355 56.742 56.400 -0.022 0.000 0.869 26 E CB 0.312 30.127 29.700 0.192 0.000 0.836 26 E HN 0.541 nan 8.360 nan 0.000 0.520 27 G N 0.962 109.649 108.800 -0.189 0.000 2.141 27 G HA2 -0.244 3.716 3.960 0.000 0.000 0.231 27 G HA3 -0.244 3.716 3.960 0.000 0.000 0.231 27 G C -0.179 174.569 174.900 -0.253 0.000 0.984 27 G CA -0.386 44.575 45.100 -0.232 0.000 0.660 27 G HN 0.122 nan 8.290 nan 0.000 0.525 28 F N 0.657 120.606 119.950 -0.002 0.000 2.408 28 F HA 0.558 5.085 4.527 0.001 0.000 0.344 28 F C 1.467 177.231 175.800 -0.061 0.000 1.112 28 F CA -0.535 57.456 58.000 -0.014 0.000 1.096 28 F CB 1.659 40.644 39.000 -0.026 0.000 1.129 28 F HN 0.050 nan 8.300 nan 0.000 0.486 29 Q N 2.748 122.647 119.800 0.164 0.000 2.282 29 Q HA 0.108 4.448 4.340 0.000 0.000 0.206 29 Q C 2.106 178.129 176.000 0.037 0.000 0.878 29 Q CA 0.027 55.866 55.803 0.059 0.000 0.944 29 Q CB 0.262 29.024 28.738 0.041 0.000 1.100 29 Q HN 0.807 nan 8.270 nan 0.000 0.509 30 L N -2.848 118.423 121.223 0.080 0.000 2.141 30 L HA -0.056 4.284 4.340 0.000 0.000 0.209 30 L C 1.795 178.648 176.870 -0.028 0.000 1.094 30 L CA 0.878 55.780 54.840 0.103 0.000 0.763 30 L CB -0.454 41.700 42.059 0.159 0.000 0.908 30 L HN -0.053 nan 8.230 nan 0.000 0.437 31 V N 0.613 120.443 119.914 -0.140 0.000 2.407 31 V HA -0.186 3.934 4.120 0.000 0.000 0.245 31 V C 2.653 178.594 176.094 -0.256 0.000 1.041 31 V CA 1.914 64.082 62.300 -0.220 0.000 1.040 31 V CB -0.486 31.208 31.823 -0.215 0.000 0.671 31 V HN 0.516 nan 8.190 nan 0.000 0.455 32 E N 0.435 120.529 120.200 -0.177 0.000 2.058 32 E HA -0.185 4.165 4.350 0.000 0.000 0.194 32 E C 1.540 178.026 176.600 -0.190 0.000 0.997 32 E CA 0.862 57.166 56.400 -0.161 0.000 0.801 32 E CB 0.090 29.733 29.700 -0.096 0.000 0.746 32 E HN 0.509 nan 8.360 nan 0.000 0.450 36 R N 0.874 121.196 120.500 -0.297 0.000 2.096 36 R HA -0.069 4.271 4.340 0.000 0.000 0.235 36 R C 1.256 177.440 176.300 -0.193 0.000 1.127 36 R CA 1.727 57.704 56.100 -0.204 0.000 0.968 36 R CB -0.205 30.008 30.300 -0.145 0.000 0.861 36 R HN 0.181 nan 8.270 nan 0.000 0.440 37 N N 1.050 119.626 118.700 -0.207 0.000 2.268 37 N HA -0.029 4.711 4.740 0.000 0.000 0.204 37 N C 1.111 176.509 175.510 -0.187 0.000 1.124 37 N CA -0.031 52.925 53.050 -0.157 0.000 0.838 37 N CB 0.166 38.590 38.487 -0.105 0.000 0.994 37 N HN 0.196 nan 8.380 nan 0.000 0.489 38 R N -0.422 119.901 120.500 -0.296 0.000 2.285 38 R HA 0.013 4.353 4.340 0.000 0.000 0.213 38 R C 1.323 177.503 176.300 -0.200 0.000 1.068 38 R CA 0.753 56.635 56.100 -0.364 0.000 1.004 38 R CB -0.143 29.672 30.300 -0.809 0.000 0.873 38 R HN 0.150 nan 8.270 nan 0.000 0.467 39 R N 0.655 121.069 120.500 -0.144 0.000 2.090 39 R HA -0.049 4.291 4.340 0.000 0.000 0.228 39 R C 2.096 178.351 176.300 -0.074 0.000 1.110 39 R CA 1.680 57.730 56.100 -0.083 0.000 0.973 39 R CB 0.083 30.343 30.300 -0.067 0.000 0.869 39 R HN 0.266 nan 8.270 nan 0.000 0.440 40 E N 0.477 120.624 120.200 -0.089 0.000 2.086 40 E HA -0.009 4.342 4.350 0.000 0.000 0.190 40 E C 0.083 176.614 176.600 -0.116 0.000 0.975 40 E CA 0.714 57.063 56.400 -0.086 0.000 0.813 40 E CB 0.159 29.812 29.700 -0.079 0.000 0.768 40 E HN 0.429 nan 8.360 nan 0.000 0.457 41 E N 0.585 120.698 120.200 -0.144 0.000 2.376 41 E HA 0.215 4.566 4.350 0.000 0.000 0.236 41 E C 0.314 176.787 176.600 -0.211 0.000 0.962 41 E CA 0.040 56.287 56.400 -0.255 0.000 0.768 41 E CB 1.310 30.854 29.700 -0.259 0.000 1.236 41 E HN 0.283 nan 8.360 nan 0.000 0.431 42 S N 1.924 117.539 115.700 -0.142 0.000 2.501 42 S HA -0.021 4.449 4.470 0.000 0.000 0.220 42 S C 0.860 175.653 174.600 0.322 0.000 0.997 42 S CA -0.208 58.047 58.200 0.092 0.000 0.919 42 S CB -0.421 62.822 63.200 0.072 0.000 0.778 42 S HN 0.583 nan 8.310 nan 0.000 0.523 43 F N 0.915 120.892 119.950 0.045 0.000 3.084 43 F HA -0.180 4.347 4.527 0.001 0.000 0.286 43 F C 1.276 177.042 175.800 -0.056 0.000 0.855 43 F CA 0.759 58.744 58.000 -0.025 0.000 1.091 43 F CB -2.005 36.992 39.000 -0.005 0.000 1.177 43 F HN 0.283 nan 8.300 nan 0.000 0.542 44 Q N -0.581 119.259 119.800 0.066 0.000 2.317 44 Q HA 0.145 4.486 4.340 0.000 0.000 0.220 44 Q C 1.044 177.047 176.000 0.004 0.000 0.873 44 Q CA 0.501 56.327 55.803 0.038 0.000 0.936 44 Q CB 0.399 29.173 28.738 0.061 0.000 1.105 44 Q HN 0.406 nan 8.270 nan 0.000 0.520 45 E N 1.255 121.444 120.200 -0.019 0.000 2.322 45 E HA 0.131 4.481 4.350 0.000 0.000 0.257 45 E C -0.343 176.257 176.600 -0.001 0.000 1.155 45 E CA -0.414 55.977 56.400 -0.013 0.000 0.936 45 E CB 0.499 30.182 29.700 -0.028 0.000 1.130 45 E HN 0.014 nan 8.360 nan 0.000 0.465 46 D N -0.199 120.209 120.400 0.012 0.000 2.472 46 D HA 0.180 4.820 4.640 0.000 0.000 0.237 46 D C 1.050 177.380 176.300 0.050 0.000 1.141 46 D CA 1.368 55.385 54.000 0.028 0.000 0.875 46 D CB 0.393 41.204 40.800 0.018 0.000 1.192 46 D HN 0.659 nan 8.370 nan 0.000 0.450 47 G N 1.596 110.454 108.800 0.096 0.000 2.143 47 G HA2 -0.243 3.717 3.960 0.000 0.000 0.249 47 G HA3 -0.243 3.717 3.960 0.000 0.000 0.249 47 G C -0.005 175.088 174.900 0.322 0.000 0.981 47 G CA 0.648 45.869 45.100 0.202 0.000 0.665 47 G HN 0.704 nan 8.290 nan 0.000 0.528 48 E N -1.366 118.857 120.200 0.038 0.000 2.413 48 E HA 0.850 5.200 4.350 0.000 0.000 0.277 48 E C -0.368 175.946 176.600 -0.476 0.000 0.958 48 E CA -0.696 55.512 56.400 -0.320 0.000 0.779 48 E CB 1.836 31.428 29.700 -0.180 0.000 1.278 48 E HN 1.472 nan 8.360 nan 0.000 0.456 52 V N -0.455 119.525 119.914 0.109 0.000 2.823 52 V HA 1.001 5.122 4.120 0.000 0.000 0.312 52 V C -0.600 175.504 176.094 0.017 0.000 1.072 52 V CA -1.075 61.217 62.300 -0.013 0.000 0.937 52 V CB 1.488 33.121 31.823 -0.316 0.000 1.013 52 V HN 1.214 nan 8.190 nan 0.000 0.430 53 A N 4.604 127.425 122.820 0.001 0.000 2.260 53 A HA 0.836 5.157 4.320 0.000 0.000 0.314 53 A C -0.525 177.044 177.584 -0.025 0.000 1.257 53 A CA -0.576 51.460 52.037 -0.001 0.000 0.871 53 A CB 0.336 19.336 19.000 0.000 0.000 1.166 53 A HN 0.929 nan 8.150 nan 0.000 0.522 54 L N 2.822 124.038 121.223 -0.012 0.000 2.317 54 L HA 0.433 4.773 4.340 0.000 0.000 0.281 54 L C 1.038 177.900 176.870 -0.013 0.000 1.024 54 L CA -0.599 54.234 54.840 -0.012 0.000 0.810 54 L CB 1.956 44.025 42.059 0.015 0.000 1.240 54 L HN 0.910 nan 8.230 nan 0.000 0.427 55 S N -0.222 115.465 115.700 -0.022 0.000 2.617 55 S HA 0.035 4.505 4.470 0.000 0.000 0.259 55 S C 1.289 175.877 174.600 -0.021 0.000 1.301 55 S CA 0.095 58.279 58.200 -0.026 0.000 0.984 55 S CB 0.954 64.134 63.200 -0.033 0.000 0.954 55 S HN 0.793 nan 8.310 nan 0.000 0.572 56 T N -2.468 112.071 114.554 -0.025 0.000 3.051 56 T HA -0.039 4.311 4.350 0.000 0.000 0.269 56 T C 1.286 175.975 174.700 -0.018 0.000 1.127 56 T CA 1.196 63.284 62.100 -0.020 0.000 1.107 56 T CB -1.232 67.622 68.868 -0.023 0.000 0.898 56 T HN 0.901 nan 8.240 nan 0.000 0.517 57 T N -1.301 113.241 114.554 -0.021 0.000 3.214 57 T HA 0.311 4.661 4.350 0.000 0.000 0.264 57 T C 0.619 175.308 174.700 -0.019 0.000 1.012 57 T CA -0.258 61.830 62.100 -0.019 0.000 0.901 57 T CB -0.469 68.387 68.868 -0.020 0.000 1.070 57 T HN 0.298 nan 8.240 nan 0.000 0.561 58 N N 1.080 119.770 118.700 -0.016 0.000 2.782 58 N HA -0.173 4.568 4.740 0.000 0.000 0.251 58 N C -0.642 174.857 175.510 -0.017 0.000 1.101 58 N CA 0.688 53.730 53.050 -0.013 0.000 0.764 58 N CB -1.395 37.080 38.487 -0.020 0.000 1.122 58 N HN 0.781 nan 8.380 nan 0.000 0.561 59 Q N -0.294 119.492 119.800 -0.023 0.000 2.230 59 Q HA 0.476 4.817 4.340 0.000 0.000 0.253 59 Q C -0.153 175.819 176.000 -0.045 0.000 0.919 59 Q CA -0.868 54.915 55.803 -0.032 0.000 0.908 59 Q CB 1.861 30.584 28.738 -0.026 0.000 1.245 59 Q HN 0.053 nan 8.270 nan 0.000 0.437 60 V N 4.336 124.202 119.914 -0.080 0.000 2.470 60 V HA -0.015 4.105 4.120 0.000 0.000 0.276 60 V C 0.907 176.974 176.094 -0.046 0.000 1.040 60 V CA 0.566 62.794 62.300 -0.121 0.000 1.008 60 V CB 0.228 31.887 31.823 -0.273 0.000 0.990 60 V HN 0.743 nan 8.190 nan 0.000 0.477 61 L N 4.148 125.353 121.223 -0.030 0.000 2.609 61 L HA 0.587 4.927 4.340 0.000 0.000 0.230 61 L C 0.743 177.617 176.870 0.007 0.000 1.087 61 L CA 0.521 55.356 54.840 -0.008 0.000 0.874 61 L CB 0.273 42.318 42.059 -0.024 0.000 1.114 61 L HN 0.754 nan 8.230 nan 0.000 0.488 62 A N -0.386 122.449 122.820 0.025 0.000 2.597 62 A HA 0.610 4.930 4.320 0.000 0.000 0.292 62 A C -1.265 176.383 177.584 0.108 0.000 1.057 62 A CA -0.613 51.459 52.037 0.058 0.000 0.674 62 A CB 0.997 19.996 19.000 -0.002 0.000 1.278 62 A HN 0.147 nan 8.150 nan 0.000 0.416 63 C N -0.768 118.631 119.300 0.166 0.000 3.080 63 C HA 1.094 5.554 4.460 0.000 0.000 0.307 63 C C 0.209 175.294 174.990 0.158 0.000 1.311 63 C CA -0.122 59.005 59.018 0.182 0.000 1.533 63 C CB 1.112 29.012 27.740 0.266 0.000 1.970 63 C HN 2.707 nan 8.230 nan 0.000 0.467 64 G N -0.489 108.403 108.800 0.153 0.000 2.402 64 G HA2 0.733 4.693 3.960 0.000 0.000 0.301 64 G HA3 0.733 4.693 3.960 0.000 0.000 0.301 64 G C -0.761 174.253 174.900 0.191 0.000 1.615 64 G CA 0.394 45.588 45.100 0.157 0.000 0.889 64 G HN 2.190 nan 8.290 nan 0.000 0.647 65 G N -0.854 108.024 108.800 0.130 0.000 2.664 65 G HA2 0.993 4.954 3.960 0.000 0.000 0.303 65 G HA3 0.993 4.954 3.960 0.000 0.000 0.303 65 G C -1.167 173.895 174.900 0.269 0.000 1.243 65 G CA 0.362 45.554 45.100 0.154 0.000 0.826 65 G HN 2.057 nan 8.290 nan 0.000 0.498 69 Q N 2.322 122.019 119.800 -0.171 0.000 2.293 69 Q HA 0.217 4.557 4.340 0.000 0.000 0.263 69 Q C -0.760 175.210 176.000 -0.050 0.000 1.002 69 Q CA 0.032 55.772 55.803 -0.104 0.000 0.910 69 Q CB 1.021 29.693 28.738 -0.109 0.000 1.185 69 Q HN 0.492 nan 8.270 nan 0.000 0.401 70 S N 2.989 118.664 115.700 -0.041 0.000 2.562 70 S HA 0.453 4.923 4.470 0.000 0.000 0.281 70 S C 1.126 175.717 174.600 -0.016 0.000 1.333 70 S CA -0.070 58.115 58.200 -0.025 0.000 1.052 70 S CB 0.907 64.088 63.200 -0.031 0.000 0.884 70 S HN 1.456 nan 8.310 nan 0.000 0.506 71 G N 1.786 110.583 108.800 -0.005 0.000 2.184 71 G HA2 -0.251 3.710 3.960 0.000 0.000 0.264 71 G HA3 -0.251 3.710 3.960 0.000 0.000 0.264 71 G C -0.142 174.762 174.900 0.007 0.000 0.975 71 G CA 0.547 45.647 45.100 -0.000 0.000 0.642 71 G HN 0.865 nan 8.290 nan 0.000 0.536 72 Q N -0.086 119.720 119.800 0.009 0.000 2.342 72 Q HA 0.714 5.054 4.340 0.000 0.000 0.267 72 Q C 0.026 176.049 176.000 0.038 0.000 1.038 72 Q CA -0.174 55.641 55.803 0.019 0.000 0.832 72 Q CB 2.130 30.874 28.738 0.011 0.000 1.323 72 Q HN 0.658 nan 8.270 nan 0.000 0.448 73 A N 1.753 124.603 122.820 0.049 0.000 2.310 73 A HA 0.439 4.760 4.320 0.000 0.000 0.299 73 A C -0.012 177.634 177.584 0.103 0.000 1.147 73 A CA -0.292 51.787 52.037 0.071 0.000 0.818 73 A CB 0.306 19.339 19.000 0.055 0.000 1.096 73 A HN 0.940 nan 8.150 nan 0.000 0.495 74 R N -0.503 120.090 120.500 0.154 0.000 3.758 74 R HA -0.140 4.201 4.340 0.000 0.000 0.299 74 R C -0.589 175.884 176.300 0.289 0.000 1.182 74 R CA 1.327 57.558 56.100 0.218 0.000 0.809 74 R CB -2.495 27.886 30.300 0.134 0.000 1.249 74 R HN 0.697 nan 8.270 nan 0.000 0.497 75 T N -0.353 114.328 114.554 0.211 0.000 2.812 75 T HA 0.570 4.921 4.350 0.000 0.000 0.282 75 T C 0.379 174.837 174.700 -0.403 0.000 0.990 75 T CA -0.122 61.981 62.100 0.006 0.000 0.960 75 T CB 1.978 70.843 68.868 -0.005 0.000 0.948 75 T HN 0.336 nan 8.240 nan 0.000 0.438 76 G N 1.572 109.929 108.800 -0.739 0.000 2.417 76 G HA2 0.653 4.613 3.960 0.000 0.000 0.334 76 G HA3 0.653 4.613 3.960 0.000 0.000 0.334 76 G C -0.944 173.710 174.900 -0.410 0.000 1.150 76 G CA -0.759 43.686 45.100 -1.091 0.000 0.923 76 G HN 0.642 nan 8.290 nan 0.000 0.485 77 R N 1.688 122.033 120.500 -0.259 0.000 2.387 77 R HA 0.437 4.778 4.340 0.000 0.000 0.314 77 R C -0.444 175.841 176.300 -0.025 0.000 0.958 77 R CA -0.715 55.316 56.100 -0.115 0.000 0.846 77 R CB 0.960 31.206 30.300 -0.090 0.000 1.147 77 R HN 0.435 nan 8.270 nan 0.000 0.447 78 I N 5.261 125.811 120.570 -0.033 0.000 2.396 78 I HA 0.242 4.412 4.170 0.000 0.000 0.289 78 I C 0.369 176.466 176.117 -0.034 0.000 1.056 78 I CA 0.058 61.370 61.300 0.020 0.000 1.365 78 I CB 0.756 38.744 38.000 -0.020 0.000 1.407 78 I HN 0.456 nan 8.210 nan 0.000 0.509 79 R N 5.017 125.507 120.500 -0.017 0.000 2.750 79 R HA 0.441 4.781 4.340 0.000 0.000 0.281 79 R C -0.516 175.691 176.300 -0.154 0.000 0.972 79 R CA -1.013 54.957 56.100 -0.216 0.000 0.912 79 R CB 1.517 31.614 30.300 -0.338 0.000 1.187 79 R HN 0.635 nan 8.270 nan 0.000 0.464 80 H N -1.442 117.641 119.070 0.022 0.000 2.839 80 H HA -0.119 4.437 4.556 0.000 0.000 0.298 80 H C -0.521 174.823 175.328 0.026 0.000 1.224 80 H CA 0.253 56.294 56.048 -0.011 0.000 1.144 80 H CB -1.846 27.858 29.762 -0.095 0.000 1.372 80 H HN 0.177 nan 8.280 nan 0.000 0.408 81 V N 1.150 121.145 119.914 0.134 0.000 2.455 81 V HA 0.287 4.407 4.120 0.000 0.000 0.273 81 V C 0.154 176.324 176.094 0.127 0.000 1.045 81 V CA 0.083 62.468 62.300 0.142 0.000 0.976 81 V CB 0.816 32.750 31.823 0.185 0.000 0.993 81 V HN 0.391 nan 8.190 nan 0.000 0.475 82 Y N 4.063 124.339 120.300 -0.039 0.000 2.442 82 Y HA 0.616 5.167 4.550 0.002 0.000 0.330 82 Y C -0.962 174.898 175.900 -0.066 0.000 1.100 82 Y CA -0.747 57.289 58.100 -0.105 0.000 1.034 82 Y CB 1.950 40.354 38.460 -0.093 0.000 1.285 82 Y HN 0.355 nan 8.280 nan 0.000 0.440 83 V N 6.823 126.310 119.914 -0.712 0.000 2.495 83 V HA 0.338 4.458 4.120 0.000 0.000 0.298 83 V C -0.379 175.308 176.094 -0.678 0.000 1.031 83 V CA -1.033 60.977 62.300 -0.483 0.000 0.871 83 V CB 1.598 33.208 31.823 -0.355 0.000 0.988 83 V HN 0.745 nan 8.190 nan 0.000 0.432 84 L N 8.498 129.559 121.223 -0.271 0.000 2.578 84 L HA 0.128 4.468 4.340 0.000 0.000 0.279 84 L C -1.361 175.432 176.870 -0.127 0.000 1.227 84 L CA -0.294 54.490 54.840 -0.093 0.000 0.900 84 L CB 0.500 42.573 42.059 0.022 0.000 1.144 84 L HN 0.439 nan 8.230 nan 0.000 0.496 85 P HA -0.244 nan 4.420 nan 0.000 0.216 85 P C 0.964 178.255 177.300 -0.016 0.000 1.157 85 P CA 1.889 64.968 63.100 -0.035 0.000 0.880 85 P CB -0.037 31.688 31.700 0.040 0.000 0.791 86 E N -0.558 119.649 120.200 0.012 0.000 2.409 86 E HA -0.052 4.298 4.350 0.000 0.000 0.198 86 E C 1.387 178.018 176.600 0.052 0.000 1.024 86 E CA 1.048 57.466 56.400 0.030 0.000 0.861 86 E CB -0.560 29.156 29.700 0.027 0.000 0.788 86 E HN 0.157 nan 8.360 nan 0.000 0.521 87 A N 1.126 123.962 122.820 0.027 0.000 2.348 87 A HA 0.185 4.505 4.320 0.000 0.000 0.224 87 A C 0.798 178.439 177.584 0.094 0.000 1.227 87 A CA -0.485 51.587 52.037 0.057 0.000 0.885 87 A CB 0.004 18.998 19.000 -0.010 0.000 0.933 87 A HN -0.002 nan 8.150 nan 0.000 0.506 88 R N -0.209 120.290 120.500 -0.001 0.000 2.679 88 R HA 0.360 4.700 4.340 0.000 0.000 0.269 88 R C 0.447 176.659 176.300 -0.145 0.000 1.076 88 R CA 0.559 56.600 56.100 -0.099 0.000 1.160 88 R CB 0.136 30.343 30.300 -0.155 0.000 1.054 88 R HN 0.313 nan 8.270 nan 0.000 0.507 89 S N -0.171 115.400 115.700 -0.216 0.000 3.593 89 S HA -0.152 4.318 4.470 0.000 0.000 0.301 89 S C -0.184 174.146 174.600 -0.451 0.000 1.209 89 S CA 1.223 59.243 58.200 -0.300 0.000 0.878 89 S CB -1.435 61.577 63.200 -0.313 0.000 1.000 89 S HN 0.792 nan 8.310 nan 0.000 0.578 90 H N -0.742 118.289 119.070 -0.065 0.000 2.767 90 H HA 0.448 5.003 4.556 -0.003 0.000 0.260 90 H C 1.396 176.702 175.328 -0.037 0.000 1.172 90 H CA 0.500 56.522 56.048 -0.044 0.000 1.048 90 H CB 0.921 30.657 29.762 -0.043 0.000 1.697 90 H HN 0.544 nan 8.280 nan 0.000 0.606 91 G N 0.758 109.576 108.800 0.029 0.000 2.176 91 G HA2 -0.314 3.646 3.960 0.000 0.000 0.253 91 G HA3 -0.314 3.646 3.960 0.000 0.000 0.253 91 G C 1.094 176.008 174.900 0.024 0.000 0.979 91 G CA 0.589 45.706 45.100 0.029 0.000 0.641 91 G HN 0.409 nan 8.290 nan 0.000 0.530 92 I N 1.017 121.591 120.570 0.006 0.000 2.202 92 I HA -0.022 4.148 4.170 0.000 0.000 0.242 92 I C 3.033 179.141 176.117 -0.015 0.000 1.091 92 I CA 1.732 63.027 61.300 -0.008 0.000 1.368 92 I CB -0.596 37.390 38.000 -0.024 0.000 1.058 92 I HN 0.254 nan 8.210 nan 0.000 0.410 93 G N 0.289 109.038 108.800 -0.085 0.000 2.440 93 G HA2 -0.245 3.715 3.960 0.000 0.000 0.218 93 G HA3 -0.245 3.715 3.960 0.000 0.000 0.218 93 G C 1.655 176.677 174.900 0.203 0.000 1.154 93 G CA 1.521 46.563 45.100 -0.095 0.000 0.767 93 G HN 0.293 nan 8.290 nan 0.000 0.552 94 T N 1.666 116.356 114.554 0.227 0.000 2.684 94 T HA -0.035 4.315 4.350 0.000 0.000 0.267 94 T C 2.815 177.596 174.700 0.135 0.000 1.036 94 T CA 1.687 63.936 62.100 0.248 0.000 1.148 94 T CB -0.419 68.552 68.868 0.172 0.000 0.863 94 T HN 0.388 nan 8.240 nan 0.000 0.436 95 A N 1.102 123.969 122.820 0.079 0.000 1.902 95 A HA 0.002 4.322 4.320 0.000 0.000 0.217 95 A C 2.246 179.841 177.584 0.019 0.000 1.181 95 A CA 1.267 53.327 52.037 0.038 0.000 0.623 95 A CB -0.781 18.229 19.000 0.017 0.000 0.818 95 A HN 0.402 nan 8.150 nan 0.000 0.443 96 L N -0.473 120.772 121.223 0.037 0.000 1.994 96 L HA -0.111 4.230 4.340 0.000 0.000 0.208 96 L C 2.178 179.081 176.870 0.055 0.000 1.071 96 L CA 1.650 56.504 54.840 0.023 0.000 0.745 96 L CB -0.466 41.633 42.059 0.068 0.000 0.892 96 L HN 0.277 nan 8.230 nan 0.000 0.431 97 L N -0.343 120.970 121.223 0.149 0.000 2.083 97 L HA -0.198 4.142 4.340 0.000 0.000 0.209 97 L C 2.571 179.515 176.870 0.124 0.000 1.083 97 L CA 1.752 56.696 54.840 0.174 0.000 0.752 97 L CB -1.144 41.042 42.059 0.212 0.000 0.899 97 L HN 0.478 nan 8.230 nan 0.000 0.433 98 E N -0.372 119.889 120.200 0.101 0.000 2.110 98 E HA -0.268 4.082 4.350 0.000 0.000 0.193 98 E C 2.142 178.778 176.600 0.060 0.000 0.988 98 E CA 1.155 57.619 56.400 0.107 0.000 0.804 98 E CB 0.030 29.782 29.700 0.086 0.000 0.745 98 E HN 0.367 nan 8.360 nan 0.000 0.458 99 K N 0.801 121.180 120.400 -0.035 0.000 2.025 99 K HA -0.081 4.239 4.320 0.000 0.000 0.207 99 K C 1.150 177.663 176.600 -0.146 0.000 1.049 99 K CA 0.473 56.671 56.287 -0.149 0.000 0.933 99 K CB -0.042 32.243 32.500 -0.358 0.000 0.714 99 K HN -0.040 nan 8.250 nan 0.000 0.438 103 E N 1.285 121.468 120.200 -0.028 0.000 2.072 103 E HA 0.121 4.471 4.350 0.000 0.000 0.190 103 E C 1.949 178.440 176.600 -0.182 0.000 0.982 103 E CA 1.085 57.483 56.400 -0.003 0.000 0.803 103 E CB -0.229 29.570 29.700 0.166 0.000 0.755 103 E HN 0.537 nan 8.360 nan 0.000 0.453 104 A N 0.297 122.802 122.820 -0.525 0.000 1.972 104 A HA -0.122 4.199 4.320 0.000 0.000 0.219 104 A C 1.671 179.051 177.584 -0.340 0.000 1.169 104 A CA 0.832 52.417 52.037 -0.752 0.000 0.635 104 A CB -0.676 17.685 19.000 -1.064 0.000 0.810 104 A HN 0.337 nan 8.150 nan 0.000 0.446 105 F N 0.031 119.819 119.950 -0.270 0.000 2.771 105 F HA 0.065 4.592 4.527 -0.001 0.000 0.299 105 F C 1.680 177.411 175.800 -0.116 0.000 1.177 105 F CA 0.241 58.111 58.000 -0.216 0.000 1.450 105 F CB -0.408 38.335 39.000 -0.428 0.000 1.114 105 F HN 0.122 nan 8.300 nan 0.000 0.587 106 L N -1.383 119.866 121.223 0.043 0.000 2.313 106 L HA -0.110 4.231 4.340 0.000 0.000 0.214 106 L C 1.898 178.741 176.870 -0.044 0.000 1.119 106 L CA 1.152 56.007 54.840 0.024 0.000 0.809 106 L CB -0.573 41.503 42.059 0.029 0.000 0.933 106 L HN 0.041 nan 8.230 nan 0.000 0.449 107 T N -2.553 111.913 114.554 -0.147 0.000 2.999 107 T HA 0.131 4.481 4.350 0.000 0.000 0.247 107 T C -0.255 174.147 174.700 -0.497 0.000 1.012 107 T CA 0.242 62.108 62.100 -0.389 0.000 1.048 107 T CB 0.195 68.682 68.868 -0.635 0.000 1.020 107 T HN -0.078 nan 8.240 nan 0.000 0.478 108 Y N 1.190 121.504 120.300 0.024 0.000 2.468 108 Y HA 0.444 4.994 4.550 -0.000 0.000 0.342 108 Y C 0.625 176.619 175.900 0.157 0.000 1.021 108 Y CA -1.632 56.492 58.100 0.040 0.000 1.079 108 Y CB 1.114 39.547 38.460 -0.045 0.000 1.226 108 Y HN -0.073 nan 8.280 nan 0.000 0.460 109 D N 0.879 121.460 120.400 0.301 0.000 2.350 109 D HA 0.048 4.688 4.640 0.000 0.000 0.213 109 D C 0.283 176.767 176.300 0.306 0.000 1.031 109 D CA 0.653 54.805 54.000 0.253 0.000 0.861 109 D CB 0.695 41.580 40.800 0.142 0.000 0.926 109 D HN 0.443 nan 8.370 nan 0.000 0.520 110 R N 0.333 121.020 120.500 0.312 0.000 2.604 110 R HA 0.458 4.798 4.340 0.000 0.000 0.270 110 R C -1.825 174.538 176.300 0.105 0.000 1.052 110 R CA -0.516 55.738 56.100 0.256 0.000 0.902 110 R CB 1.397 31.784 30.300 0.145 0.000 1.233 110 R HN -0.141 nan 8.270 nan 0.000 0.455 111 L N 4.673 125.934 121.223 0.063 0.000 2.365 111 L HA 0.697 5.037 4.340 0.000 0.000 0.273 111 L C -0.340 176.604 176.870 0.122 0.000 1.000 111 L CA -1.133 53.674 54.840 -0.055 0.000 0.819 111 L CB 1.968 43.893 42.059 -0.223 0.000 1.284 111 L HN 0.519 nan 8.230 nan 0.000 0.418 112 V N 1.443 121.378 119.914 0.036 0.000 3.102 112 V HA 0.880 5.000 4.120 0.000 0.000 0.312 112 V C -0.889 175.172 176.094 -0.056 0.000 1.135 112 V CA -0.742 61.583 62.300 0.041 0.000 1.022 112 V CB 2.127 33.962 31.823 0.020 0.000 1.056 112 V HN 0.720 nan 8.190 nan 0.000 0.436 113 L N 0.074 121.236 121.223 -0.101 0.000 2.775 113 L HA 0.732 5.073 4.340 0.000 0.000 0.263 113 L C -1.519 175.311 176.870 -0.067 0.000 1.017 113 L CA -0.843 53.895 54.840 -0.171 0.000 0.891 113 L CB 1.782 43.572 42.059 -0.450 0.000 1.482 113 L HN 0.870 nan 8.230 nan 0.000 0.410 114 Y N 0.489 120.697 120.300 -0.153 0.000 2.338 114 Y HA 0.768 5.319 4.550 0.001 0.000 0.328 114 Y C -0.595 175.273 175.900 -0.052 0.000 0.965 114 Y CA -0.141 57.917 58.100 -0.069 0.000 1.208 114 Y CB 1.692 40.128 38.460 -0.040 0.000 1.132 114 Y HN 0.836 nan 8.280 nan 0.000 0.469 115 S N 4.783 120.312 115.700 -0.284 0.000 2.779 115 S HA 0.297 4.767 4.470 0.000 0.000 0.293 115 S C 0.094 174.614 174.600 -0.133 0.000 1.150 115 S CA -0.586 57.554 58.200 -0.100 0.000 1.057 115 S CB 0.908 64.112 63.200 0.006 0.000 1.021 115 S HN 0.916 nan 8.310 nan 0.000 0.485 116 E N 1.849 122.002 120.200 -0.079 0.000 2.299 116 E HA -0.030 4.320 4.350 0.000 0.000 0.193 116 E C 1.260 177.913 176.600 0.088 0.000 0.998 116 E CA 0.400 56.786 56.400 -0.023 0.000 0.851 116 E CB 0.298 30.038 29.700 0.068 0.000 0.795 116 E HN 0.594 nan 8.360 nan 0.000 0.492 117 Q N -1.078 118.813 119.800 0.152 0.000 2.280 117 Q HA 0.350 4.691 4.340 0.000 0.000 0.228 117 Q C 0.715 176.799 176.000 0.140 0.000 0.857 117 Q CA 0.545 56.447 55.803 0.166 0.000 0.939 117 Q CB 1.761 30.655 28.738 0.259 0.000 1.114 117 Q HN 0.283 nan 8.270 nan 0.000 0.514 118 A N 0.445 123.366 122.820 0.168 0.000 2.956 118 A HA 0.367 4.688 4.320 0.000 0.000 0.294 118 A C 0.690 178.389 177.584 0.192 0.000 0.993 118 A CA 0.091 52.217 52.037 0.148 0.000 1.032 118 A CB -0.126 18.935 19.000 0.102 0.000 1.129 118 A HN 0.261 nan 8.150 nan 0.000 0.505 119 D N 1.351 121.867 120.400 0.194 0.000 2.097 119 D HA -0.104 4.536 4.640 0.000 0.000 0.195 119 D C -0.762 175.635 176.300 0.162 0.000 0.989 119 D CA 2.093 56.239 54.000 0.244 0.000 0.827 119 D CB -0.326 40.637 40.800 0.271 0.000 0.966 119 D HN 0.334 nan 8.370 nan 0.000 0.456 120 P HA -0.110 nan 4.420 nan 0.000 0.215 120 P C 1.349 178.691 177.300 0.071 0.000 1.153 120 P CA 0.901 64.055 63.100 0.090 0.000 0.853 120 P CB -0.253 31.491 31.700 0.072 0.000 0.788 121 F N -0.553 119.316 119.950 -0.136 0.000 2.065 121 F HA -0.260 4.266 4.527 -0.002 0.000 0.298 121 F C 2.053 177.689 175.800 -0.273 0.000 1.112 121 F CA 1.632 59.471 58.000 -0.269 0.000 1.212 121 F CB -1.226 37.491 39.000 -0.471 0.000 0.975 121 F HN -0.120 nan 8.300 nan 0.000 0.476 122 Y N 0.695 120.804 120.300 -0.318 0.000 2.242 122 Y HA -0.155 4.396 4.550 0.002 0.000 0.291 122 Y C 2.654 178.508 175.900 -0.077 0.000 1.137 122 Y CA 1.633 59.457 58.100 -0.460 0.000 1.181 122 Y CB -1.056 36.888 38.460 -0.859 0.000 0.989 122 Y HN 0.214 nan 8.280 nan 0.000 0.527 123 Q N -0.711 119.161 119.800 0.121 0.000 2.124 123 Q HA -0.124 4.216 4.340 0.000 0.000 0.202 123 Q C 2.567 178.618 176.000 0.085 0.000 0.977 123 Q CA 1.221 57.124 55.803 0.167 0.000 0.850 123 Q CB -0.571 28.264 28.738 0.161 0.000 0.901 123 Q HN 0.610 nan 8.270 nan 0.000 0.429 124 G N 0.897 109.705 108.800 0.013 0.000 2.448 124 G HA2 -0.187 3.773 3.960 0.000 0.000 0.219 124 G HA3 -0.187 3.773 3.960 0.000 0.000 0.219 124 G C 1.309 176.193 174.900 -0.026 0.000 1.127 124 G CA 0.368 45.462 45.100 -0.011 0.000 0.766 124 G HN 0.203 nan 8.290 nan 0.000 0.552 125 L N -0.162 121.036 121.223 -0.041 0.000 2.554 125 L HA 0.280 4.620 4.340 0.000 0.000 0.226 125 L C 2.068 178.961 176.870 0.038 0.000 1.137 125 L CA 0.576 55.423 54.840 0.011 0.000 0.863 125 L CB 0.221 42.304 42.059 0.041 0.000 0.985 125 L HN 0.383 nan 8.230 nan 0.000 0.451 126 G N -1.000 107.832 108.800 0.054 0.000 2.184 126 G HA2 -0.244 3.717 3.960 0.000 0.000 0.206 126 G HA3 -0.244 3.717 3.960 0.000 0.000 0.206 126 G C 0.150 175.039 174.900 -0.018 0.000 0.995 126 G CA -0.686 44.407 45.100 -0.010 0.000 0.651 126 G HN 0.094 nan 8.290 nan 0.000 0.511 127 F N 2.105 122.113 119.950 0.096 0.000 2.506 127 F HA 0.451 4.978 4.527 -0.001 0.000 0.351 127 F C 1.134 177.033 175.800 0.165 0.000 1.136 127 F CA 0.187 58.270 58.000 0.138 0.000 1.298 127 F CB 0.679 39.768 39.000 0.149 0.000 1.145 127 F HN -0.014 nan 8.300 nan 0.000 0.593 128 Q N 3.061 123.050 119.800 0.314 0.000 2.257 128 Q HA 0.282 4.623 4.340 0.000 0.000 0.255 128 Q C -0.713 175.369 176.000 0.135 0.000 0.920 128 Q CA -1.103 54.813 55.803 0.188 0.000 0.927 128 Q CB 2.215 31.015 28.738 0.103 0.000 1.229 128 Q HN 0.519 nan 8.270 nan 0.000 0.433 129 L N 3.986 125.229 121.223 0.032 0.000 2.462 129 L HA 0.159 4.499 4.340 0.000 0.000 0.272 129 L C -0.538 176.246 176.870 -0.144 0.000 1.166 129 L CA 0.103 54.808 54.840 -0.225 0.000 0.880 129 L CB 0.565 42.534 42.059 -0.149 0.000 1.142 129 L HN 0.435 nan 8.230 nan 0.000 0.473 130 V N 1.674 121.471 119.914 -0.194 0.000 3.001 130 V HA 0.771 4.892 4.120 0.000 0.000 0.314 130 V C -0.196 175.840 176.094 -0.098 0.000 1.099 130 V CA -0.269 61.974 62.300 -0.097 0.000 0.989 130 V CB 1.728 33.523 31.823 -0.047 0.000 1.040 130 V HN 0.857 nan 8.190 nan 0.000 0.434 131 S N 1.123 116.793 115.700 -0.049 0.000 2.543 131 S HA 0.811 5.281 4.470 0.000 0.000 0.299 131 S C 0.118 174.714 174.600 -0.007 0.000 1.125 131 S CA 0.132 58.313 58.200 -0.031 0.000 1.098 131 S CB 0.105 63.294 63.200 -0.018 0.000 1.063 131 S HN 1.809 nan 8.310 nan 0.000 0.493 132 G N 1.040 109.844 108.800 0.007 0.000 2.619 132 G HA2 0.467 4.427 3.960 0.000 0.000 0.296 132 G HA3 0.467 4.427 3.960 0.000 0.000 0.296 132 G C 0.118 175.070 174.900 0.086 0.000 1.334 132 G CA -0.817 44.306 45.100 0.038 0.000 0.934 132 G HN 0.564 nan 8.290 nan 0.000 0.476 133 E N -0.054 120.189 120.200 0.072 0.000 2.107 133 E HA -0.025 4.325 4.350 0.000 0.000 0.191 133 E C 2.036 178.688 176.600 0.086 0.000 0.982 133 E CA 1.594 58.040 56.400 0.076 0.000 0.809 133 E CB 0.029 29.746 29.700 0.029 0.000 0.756 133 E HN 0.492 nan 8.360 nan 0.000 0.459 134 K N 0.340 120.784 120.400 0.074 0.000 2.360 134 K HA 0.257 4.578 4.320 0.000 0.000 0.196 134 K C 0.597 177.298 176.600 0.169 0.000 1.049 134 K CA 0.368 56.674 56.287 0.031 0.000 1.049 134 K CB 0.631 33.126 32.500 -0.009 0.000 0.881 134 K HN 0.038 nan 8.250 nan 0.000 0.542 135 I N 1.018 121.722 120.570 0.222 0.000 2.686 135 I HA 0.287 4.457 4.170 0.000 0.000 0.295 135 I C 0.926 177.084 176.117 0.068 0.000 1.114 135 I CA -0.381 61.019 61.300 0.166 0.000 1.038 135 I CB 1.881 39.919 38.000 0.063 0.000 1.238 135 I HN 0.214 nan 8.210 nan 0.000 0.420 136 T N 0.230 114.744 114.554 -0.068 0.000 2.978 136 T HA 0.281 4.631 4.350 0.000 0.000 0.248 136 T C 0.283 174.726 174.700 -0.430 0.000 1.018 136 T CA 0.429 62.370 62.100 -0.265 0.000 1.026 136 T CB 0.131 68.788 68.868 -0.351 0.000 1.032 136 T HN 0.569 nan 8.240 nan 0.000 0.485 137 H N 1.129 120.127 119.070 -0.120 0.000 2.894 137 H HA 0.666 5.223 4.556 0.001 0.000 0.367 137 H C -0.568 174.803 175.328 0.072 0.000 1.144 137 H CA -0.432 55.584 56.048 -0.053 0.000 1.180 137 H CB 2.235 31.851 29.762 -0.244 0.000 1.758 137 H HN 0.342 nan 8.280 nan 0.000 0.541 138 T N 0.409 115.171 114.554 0.347 0.000 2.883 138 T HA 0.651 5.001 4.350 0.000 0.000 0.301 138 T C -1.602 173.287 174.700 0.315 0.000 1.158 138 T CA -0.895 61.396 62.100 0.318 0.000 1.007 138 T CB 1.727 70.686 68.868 0.151 0.000 1.186 138 T HN 0.397 nan 8.240 nan 0.000 0.499 139 L N 1.460 122.799 121.223 0.194 0.000 2.543 139 L HA 0.595 4.935 4.340 0.000 0.000 0.265 139 L C -1.763 175.199 176.870 0.154 0.000 0.945 139 L CA -0.338 54.517 54.840 0.026 0.000 0.869 139 L CB 2.082 43.902 42.059 -0.398 0.000 1.294 139 L HN 0.779 nan 8.230 nan 0.000 0.405 140 D N 3.067 123.513 120.400 0.077 0.000 2.264 140 D HA 0.200 4.840 4.640 0.000 0.000 0.249 140 D C 0.662 176.889 176.300 -0.120 0.000 1.070 140 D CA -0.240 53.796 54.000 0.060 0.000 0.912 140 D CB 2.063 42.874 40.800 0.018 0.000 1.193 140 D HN 0.578 nan 8.370 nan 0.000 0.427 141 K N 0.436 120.705 120.400 -0.217 0.000 2.097 141 K HA -0.164 4.157 4.320 0.000 0.000 0.206 141 K C 1.670 178.079 176.600 -0.317 0.000 1.049 141 K CA 1.598 57.488 56.287 -0.662 0.000 0.933 141 K CB 0.001 32.294 32.500 -0.345 0.000 0.717 141 K HN 0.564 nan 8.250 nan 0.000 0.442 142 T N -1.386 113.077 114.554 -0.153 0.000 2.759 142 T HA -0.098 4.252 4.350 0.000 0.000 0.269 142 T C 1.993 176.631 174.700 -0.105 0.000 1.042 142 T CA 1.117 63.157 62.100 -0.100 0.000 1.140 142 T CB -0.412 68.421 68.868 -0.057 0.000 0.864 142 T HN 0.254 nan 8.240 nan 0.000 0.455 143 A N 0.997 123.757 122.820 -0.100 0.000 1.898 143 A HA 0.146 4.466 4.320 0.000 0.000 0.216 143 A C 2.046 179.565 177.584 -0.108 0.000 1.181 143 A CA 1.302 53.286 52.037 -0.087 0.000 0.620 143 A CB -1.144 17.819 19.000 -0.061 0.000 0.819 143 A HN 0.502 nan 8.150 nan 0.000 0.442 144 F N 1.202 120.955 119.950 -0.329 0.000 2.126 144 F HA -0.138 4.389 4.527 0.001 0.000 0.299 144 F C 2.468 178.110 175.800 -0.263 0.000 1.096 144 F CA 1.376 59.164 58.000 -0.352 0.000 1.255 144 F CB -0.411 38.156 39.000 -0.722 0.000 0.997 144 F HN 0.243 nan 8.300 nan 0.000 0.479 145 A N 0.277 122.963 122.820 -0.224 0.000 1.898 145 A HA -0.134 4.186 4.320 0.000 0.000 0.216 145 A C 1.946 179.397 177.584 -0.223 0.000 1.181 145 A CA 2.168 54.070 52.037 -0.225 0.000 0.620 145 A CB -1.914 17.020 19.000 -0.110 0.000 0.819 145 A HN 0.528 nan 8.150 nan 0.000 0.442 146 D N -0.533 119.763 120.400 -0.173 0.000 2.149 146 D HA -0.075 4.565 4.640 0.000 0.000 0.198 146 D C 1.962 178.164 176.300 -0.164 0.000 0.990 146 D CA 1.691 55.608 54.000 -0.138 0.000 0.839 146 D CB -0.703 40.036 40.800 -0.101 0.000 0.948 146 D HN 0.494 nan 8.370 nan 0.000 0.460 147 S N -0.553 115.014 115.700 -0.222 0.000 2.603 147 S HA 0.046 4.516 4.470 0.000 0.000 0.220 147 S C 1.437 175.857 174.600 -0.301 0.000 0.967 147 S CA 0.148 58.208 58.200 -0.233 0.000 0.920 147 S CB 0.060 63.121 63.200 -0.231 0.000 0.773 147 S HN 0.545 nan 8.310 nan 0.000 0.529 148 N N 0.769 119.258 118.700 -0.352 0.000 2.612 148 N HA 0.077 4.817 4.740 0.000 0.000 0.224 148 N C 0.858 176.250 175.510 -0.196 0.000 1.051 148 N CA -0.063 52.785 53.050 -0.338 0.000 0.889 148 N CB 0.766 38.937 38.487 -0.526 0.000 1.449 148 N HN 0.382 nan 8.380 nan 0.000 0.442 149 R N 0.000 120.400 120.500 -0.166 0.000 2.786 149 R HA 0.000 4.340 4.340 0.000 0.000 0.208 149 R CA 0.000 56.037 56.100 -0.104 0.000 0.921 149 R CB 0.000 30.248 30.300 -0.086 0.000 0.687 149 R HN 0.000 nan 8.270 nan 0.000 0.535