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 2ahc_1_A DATA FIRST_RESID 1 DATA SEQUENCE SHPALTQLRA LRYSKEIPAL DPQLLDWLLL EDSMTKRFEQ QGKTVSVTMI DATA SEQUENCE REGFVEQNEI PEELPLLPKE SRYWLREILL SADGEPWLAG RTVVPVSTLS DATA SEQUENCE GPELALQKLG KTPLGRYLFT SSTLTRDFIE IGRDAGLWGR RSRLRLSGKP DATA SEQUENCE LLLTELFLPA SPLY 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 1 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.663 174.600 0.105 0.000 1.055 1 S CA 0.000 58.225 58.200 0.043 0.000 1.107 1 S CB 0.000 63.220 63.200 0.033 0.000 0.593 2 H N 1.617 120.678 119.070 -0.015 0.000 3.154 2 H HA 0.395 4.952 4.556 0.001 0.000 0.330 2 H C -2.367 172.953 175.328 -0.014 0.000 1.033 2 H CA -0.812 55.228 56.048 -0.013 0.000 1.393 2 H CB 2.151 31.906 29.762 -0.011 0.000 1.951 2 H HN 0.060 nan 8.280 nan 0.000 0.466 3 P HA -0.221 nan 4.420 nan 0.000 0.216 3 P C 1.058 178.314 177.300 -0.075 0.000 1.150 3 P CA 1.939 64.898 63.100 -0.236 0.000 0.843 3 P CB 0.174 31.706 31.700 -0.280 0.000 0.787 4 A N 0.470 123.332 122.820 0.071 0.000 1.877 4 A HA -0.137 4.183 4.320 0.001 0.000 0.216 4 A C 2.379 180.040 177.584 0.128 0.000 1.186 4 A CA 1.378 53.520 52.037 0.174 0.000 0.620 4 A CB -1.452 17.725 19.000 0.296 0.000 0.822 4 A HN 0.077 nan 8.150 nan 0.000 0.443 5 L N -0.015 121.311 121.223 0.171 0.000 2.131 5 L HA -0.126 4.215 4.340 0.001 0.000 0.210 5 L C 2.589 179.487 176.870 0.046 0.000 1.092 5 L CA 2.273 57.163 54.840 0.084 0.000 0.759 5 L CB -1.911 40.195 42.059 0.079 0.000 0.903 5 L HN 0.387 nan 8.230 nan 0.000 0.435 6 T N -0.931 113.642 114.554 0.032 0.000 2.777 6 T HA -0.187 4.164 4.350 0.001 0.000 0.266 6 T C 1.921 176.621 174.700 0.001 0.000 1.040 6 T CA 1.040 63.143 62.100 0.005 0.000 1.141 6 T CB 0.018 68.876 68.868 -0.017 0.000 0.868 6 T HN 0.382 nan 8.240 nan 0.000 0.444 7 Q N 0.383 120.183 119.800 -0.000 0.000 2.020 7 Q HA -0.043 4.298 4.340 0.001 0.000 0.202 7 Q C 2.442 178.443 176.000 0.003 0.000 0.982 7 Q CA 1.186 56.983 55.803 -0.010 0.000 0.838 7 Q CB -0.494 28.235 28.738 -0.015 0.000 0.899 7 Q HN 0.437 nan 8.270 nan 0.000 0.423 8 L N 0.994 122.229 121.223 0.021 0.000 2.021 8 L HA -0.285 4.056 4.340 0.001 0.000 0.215 8 L C 2.310 179.207 176.870 0.045 0.000 1.074 8 L CA 1.679 56.540 54.840 0.036 0.000 0.760 8 L CB -0.111 41.971 42.059 0.039 0.000 0.889 8 L HN 0.144 nan 8.230 nan 0.000 0.433 9 R N -0.445 120.077 120.500 0.036 0.000 2.235 9 R HA -0.026 4.315 4.340 0.001 0.000 0.213 9 R C 1.989 178.310 176.300 0.035 0.000 1.059 9 R CA 0.805 56.930 56.100 0.043 0.000 0.997 9 R CB -0.334 29.982 30.300 0.026 0.000 0.884 9 R HN 0.502 nan 8.270 nan 0.000 0.462 10 A N 0.939 123.766 122.820 0.013 0.000 2.208 10 A HA 0.058 4.379 4.320 0.001 0.000 0.209 10 A C 0.604 178.171 177.584 -0.028 0.000 1.161 10 A CA -0.112 51.921 52.037 -0.005 0.000 0.782 10 A CB 0.012 18.999 19.000 -0.020 0.000 0.816 10 A HN 0.036 nan 8.150 nan 0.000 0.477 11 L N 0.278 121.481 121.223 -0.033 0.000 2.605 11 L HA 0.077 4.418 4.340 0.001 0.000 0.296 11 L C 0.572 177.304 176.870 -0.230 0.000 1.255 11 L CA 1.032 55.791 54.840 -0.136 0.000 0.879 11 L CB -0.255 41.727 42.059 -0.127 0.000 1.124 11 L HN 0.346 nan 8.230 nan 0.000 0.507 12 R N 1.870 122.161 120.500 -0.349 0.000 2.686 12 R HA 0.531 4.872 4.340 0.001 0.000 0.286 12 R C -1.311 174.711 176.300 -0.465 0.000 0.969 12 R CA -0.530 55.402 56.100 -0.279 0.000 0.898 12 R CB 1.286 31.522 30.300 -0.105 0.000 1.183 12 R HN 0.367 nan 8.270 nan 0.000 0.456 13 Y N 0.097 120.426 120.300 0.048 0.000 2.534 13 Y HA 0.535 5.086 4.550 0.001 0.000 0.329 13 Y C 0.732 176.653 175.900 0.035 0.000 1.154 13 Y CA -0.509 57.620 58.100 0.050 0.000 1.192 13 Y CB 2.460 40.941 38.460 0.034 0.000 1.275 13 Y HN 0.559 nan 8.280 nan 0.000 0.491 14 S N 0.509 116.328 115.700 0.199 0.000 2.946 14 S HA 0.043 4.514 4.470 0.001 0.000 0.194 14 S C 0.547 175.211 174.600 0.107 0.000 0.773 14 S CA -0.146 58.123 58.200 0.114 0.000 1.082 14 S CB -0.283 62.964 63.200 0.078 0.000 1.393 14 S HN 0.716 nan 8.310 nan 0.000 0.551 15 K N 2.158 122.649 120.400 0.152 0.000 4.822 15 K HA -0.256 4.065 4.320 0.001 0.000 0.252 15 K C -0.018 176.638 176.600 0.093 0.000 0.687 15 K CA 2.448 58.806 56.287 0.118 0.000 0.808 15 K CB -1.441 31.085 32.500 0.042 0.000 0.777 15 K HN 0.659 nan 8.250 nan 0.000 0.840 16 E N 1.439 121.671 120.200 0.054 0.000 2.194 16 E HA -0.195 4.156 4.350 0.001 0.000 0.206 16 E C -0.417 176.192 176.600 0.014 0.000 1.712 16 E CA 0.914 57.335 56.400 0.034 0.000 0.709 16 E CB -1.023 28.703 29.700 0.043 0.000 0.986 16 E HN 0.330 nan 8.360 nan 0.000 0.310 17 I N 6.259 126.822 120.570 -0.012 0.000 2.996 17 I HA -0.031 4.140 4.170 0.001 0.000 0.285 17 I C -1.387 174.669 176.117 -0.101 0.000 1.173 17 I CA -1.219 60.044 61.300 -0.061 0.000 1.396 17 I CB -1.196 36.775 38.000 -0.048 0.000 1.470 17 I HN 0.433 nan 8.210 nan 0.000 0.586 18 P HA -0.153 nan 4.420 nan 0.000 0.235 18 P C 1.016 178.223 177.300 -0.156 0.000 1.068 18 P CA 0.306 63.275 63.100 -0.218 0.000 0.934 18 P CB 0.155 31.483 31.700 -0.619 0.000 0.863 19 A N 4.279 127.059 122.820 -0.067 0.000 2.117 19 A HA -0.206 4.114 4.320 0.001 0.000 0.224 19 A C 1.201 178.753 177.584 -0.053 0.000 1.167 19 A CA 0.792 52.803 52.037 -0.044 0.000 0.664 19 A CB -0.884 18.109 19.000 -0.010 0.000 0.811 19 A HN 0.518 nan 8.150 nan 0.000 0.470 20 L N 0.769 121.951 121.223 -0.069 0.000 2.605 20 L HA -0.090 4.251 4.340 0.001 0.000 0.296 20 L C 0.810 177.633 176.870 -0.078 0.000 1.255 20 L CA 0.591 55.396 54.840 -0.059 0.000 0.879 20 L CB -0.152 41.861 42.059 -0.076 0.000 1.124 20 L HN 0.361 nan 8.230 nan 0.000 0.507 21 D N 5.058 125.432 120.400 -0.044 0.000 3.146 21 D HA -0.144 4.497 4.640 0.001 0.000 0.205 21 D C -1.813 174.451 176.300 -0.060 0.000 1.060 21 D CA -0.311 53.665 54.000 -0.040 0.000 0.765 21 D CB 0.771 41.558 40.800 -0.022 0.000 1.160 21 D HN 0.327 nan 8.370 nan 0.000 0.523 22 P HA -0.055 nan 4.420 nan 0.000 0.299 22 P C 0.265 177.536 177.300 -0.049 0.000 1.515 22 P CA 0.464 63.529 63.100 -0.058 0.000 0.770 22 P CB 0.143 31.815 31.700 -0.047 0.000 1.614 23 Q N -0.961 118.819 119.800 -0.034 0.000 2.245 23 Q HA 0.116 4.457 4.340 0.001 0.000 0.236 23 Q C 1.238 177.285 176.000 0.077 0.000 0.842 23 Q CA 0.305 56.113 55.803 0.008 0.000 0.945 23 Q CB -0.449 28.305 28.738 0.027 0.000 1.122 23 Q HN 0.150 nan 8.270 nan 0.000 0.506 24 L N -0.680 120.527 121.223 -0.027 0.000 2.249 24 L HA 0.243 4.584 4.340 0.001 0.000 0.207 24 L C 1.425 178.202 176.870 -0.156 0.000 1.090 24 L CA 1.342 56.112 54.840 -0.116 0.000 0.802 24 L CB -0.262 41.627 42.059 -0.282 0.000 0.947 24 L HN 0.259 nan 8.230 nan 0.000 0.453 25 L N 0.392 121.518 121.223 -0.161 0.000 2.027 25 L HA -0.169 4.172 4.340 0.001 0.000 0.206 25 L C 2.237 179.051 176.870 -0.093 0.000 1.074 25 L CA 1.459 56.202 54.840 -0.162 0.000 0.745 25 L CB -1.016 40.959 42.059 -0.140 0.000 0.898 25 L HN 0.430 nan 8.230 nan 0.000 0.433 26 D N -0.787 119.565 120.400 -0.080 0.000 2.354 26 D HA -0.256 4.384 4.640 0.001 0.000 0.216 26 D C 1.774 177.979 176.300 -0.157 0.000 0.970 26 D CA 1.205 55.131 54.000 -0.124 0.000 0.905 26 D CB -0.274 40.429 40.800 -0.162 0.000 0.903 26 D HN 0.419 nan 8.370 nan 0.000 0.508 27 W N 0.257 121.447 121.300 -0.183 0.000 2.580 27 W HA 0.311 4.972 4.660 0.001 0.000 0.287 27 W C 2.536 178.908 176.519 -0.245 0.000 1.175 27 W CA -0.133 57.087 57.345 -0.208 0.000 1.409 27 W CB -0.259 28.999 29.460 -0.337 0.000 1.101 27 W HN -0.140 nan 8.180 nan 0.000 0.558 28 L N 0.182 121.368 121.223 -0.062 0.000 2.201 28 L HA -0.118 4.223 4.340 0.001 0.000 0.212 28 L C 1.267 178.139 176.870 0.004 0.000 1.105 28 L CA 1.059 55.832 54.840 -0.112 0.000 0.775 28 L CB -0.466 41.446 42.059 -0.245 0.000 0.913 28 L HN 0.040 nan 8.230 nan 0.000 0.440 29 L N -1.094 120.120 121.223 -0.015 0.000 2.808 29 L HA 0.204 4.545 4.340 0.001 0.000 0.246 29 L C 0.359 177.228 176.870 -0.001 0.000 1.153 29 L CA -0.498 54.344 54.840 0.003 0.000 0.956 29 L CB 0.162 42.210 42.059 -0.020 0.000 1.270 29 L HN 0.023 nan 8.230 nan 0.000 0.528 30 L N 0.896 122.117 121.223 -0.004 0.000 2.559 30 L HA -0.064 4.277 4.340 0.001 0.000 0.282 30 L C 1.211 178.078 176.870 -0.006 0.000 1.232 30 L CA 1.118 55.941 54.840 -0.029 0.000 0.885 30 L CB 0.402 42.443 42.059 -0.031 0.000 1.131 30 L HN 0.232 nan 8.230 nan 0.000 0.498 31 E N 1.531 121.717 120.200 -0.024 0.000 2.431 31 E HA 0.022 4.373 4.350 0.001 0.000 0.200 31 E C -0.220 176.369 176.600 -0.018 0.000 0.995 31 E CA 0.298 56.689 56.400 -0.016 0.000 0.915 31 E CB 0.266 29.956 29.700 -0.017 0.000 0.930 31 E HN 0.889 nan 8.360 nan 0.000 0.496 32 D N 0.090 120.473 120.400 -0.028 0.000 2.387 32 D HA 0.099 4.740 4.640 0.001 0.000 0.251 32 D C -0.260 176.025 176.300 -0.025 0.000 1.141 32 D CA -0.505 53.482 54.000 -0.022 0.000 0.987 32 D CB 1.427 42.208 40.800 -0.033 0.000 1.116 32 D HN -0.272 nan 8.370 nan 0.000 0.491 33 S N 0.600 116.288 115.700 -0.019 0.000 2.610 33 S HA 0.174 4.645 4.470 0.001 0.000 0.273 33 S C 1.386 175.928 174.600 -0.096 0.000 1.274 33 S CA -0.809 57.369 58.200 -0.038 0.000 1.023 33 S CB 0.548 63.737 63.200 -0.019 0.000 0.962 33 S HN 0.530 nan 8.310 nan 0.000 0.523 34 M N 2.693 122.195 119.600 -0.163 0.000 2.204 34 M HA -0.151 4.329 4.480 0.001 0.000 0.255 34 M C 2.163 178.168 176.300 -0.493 0.000 1.073 34 M CA 2.159 57.191 55.300 -0.446 0.000 1.084 34 M CB -2.489 29.754 32.600 -0.596 0.000 1.289 34 M HN 0.796 nan 8.290 nan 0.000 0.419 35 T N 0.427 114.824 114.554 -0.261 0.000 2.565 35 T HA -0.236 4.114 4.350 0.001 0.000 0.265 35 T C 1.871 176.546 174.700 -0.042 0.000 1.082 35 T CA 2.237 64.275 62.100 -0.103 0.000 1.173 35 T CB -0.296 68.522 68.868 -0.084 0.000 0.864 35 T HN 0.168 nan 8.240 nan 0.000 0.425 36 K N 0.488 120.832 120.400 -0.093 0.000 2.103 36 K HA -0.004 4.316 4.320 0.001 0.000 0.207 36 K C 2.329 178.943 176.600 0.022 0.000 1.048 36 K CA 0.981 57.230 56.287 -0.063 0.000 0.930 36 K CB -0.268 32.181 32.500 -0.086 0.000 0.716 36 K HN 0.030 nan 8.250 nan 0.000 0.444 37 R N -0.083 120.426 120.500 0.014 0.000 2.096 37 R HA -0.027 4.314 4.340 0.001 0.000 0.235 37 R C 1.764 178.305 176.300 0.402 0.000 1.127 37 R CA 1.389 57.530 56.100 0.068 0.000 0.968 37 R CB -0.632 29.639 30.300 -0.048 0.000 0.861 37 R HN 0.124 nan 8.270 nan 0.000 0.440 38 F N 0.987 121.134 119.950 0.329 0.000 2.206 38 F HA 0.031 4.559 4.527 0.001 0.000 0.298 38 F C 1.965 177.918 175.800 0.255 0.000 1.090 38 F CA 1.005 59.301 58.000 0.493 0.000 1.323 38 F CB -0.722 38.535 39.000 0.428 0.000 1.028 38 F HN 0.178 nan 8.300 nan 0.000 0.492 39 E N -0.173 120.207 120.200 0.300 0.000 2.106 39 E HA -0.226 4.125 4.350 0.001 0.000 0.192 39 E C 2.067 178.748 176.600 0.135 0.000 0.984 39 E CA 1.041 57.524 56.400 0.139 0.000 0.806 39 E CB -0.273 29.456 29.700 0.049 0.000 0.750 39 E HN 0.478 nan 8.360 nan 0.000 0.458 40 Q N 0.472 120.359 119.800 0.145 0.000 2.152 40 Q HA -0.189 4.152 4.340 0.001 0.000 0.206 40 Q C 1.761 177.851 176.000 0.150 0.000 0.985 40 Q CA 0.993 56.860 55.803 0.108 0.000 0.863 40 Q CB 0.025 28.803 28.738 0.067 0.000 0.904 40 Q HN 0.214 nan 8.270 nan 0.000 0.422 41 Q N -0.544 119.410 119.800 0.258 0.000 2.591 41 Q HA -0.022 4.319 4.340 0.001 0.000 0.219 41 Q C 0.681 176.808 176.000 0.212 0.000 0.981 41 Q CA 1.001 56.989 55.803 0.308 0.000 0.945 41 Q CB -0.046 29.034 28.738 0.570 0.000 0.985 41 Q HN 0.557 nan 8.270 nan 0.000 0.542 42 G N 1.923 110.803 108.800 0.134 0.000 2.225 42 G HA2 -0.245 3.716 3.960 0.001 0.000 0.264 42 G HA3 -0.245 3.716 3.960 0.001 0.000 0.264 42 G C -0.233 174.686 174.900 0.032 0.000 1.060 42 G CA 0.454 45.599 45.100 0.076 0.000 0.833 42 G HN 0.321 nan 8.290 nan 0.000 0.498 43 K N -0.627 119.772 120.400 -0.003 0.000 2.542 43 K HA 0.543 4.864 4.320 0.001 0.000 0.259 43 K C -0.283 176.252 176.600 -0.108 0.000 0.932 43 K CA -0.749 55.482 56.287 -0.093 0.000 0.820 43 K CB 0.637 33.004 32.500 -0.222 0.000 1.345 43 K HN 0.148 nan 8.250 nan 0.000 0.432 44 T N 1.473 115.966 114.554 -0.101 0.000 2.822 44 T HA 0.096 4.447 4.350 0.001 0.000 0.288 44 T C 0.443 175.077 174.700 -0.110 0.000 0.991 44 T CA -0.238 61.812 62.100 -0.082 0.000 1.176 44 T CB 0.132 68.958 68.868 -0.071 0.000 0.951 44 T HN 0.329 nan 8.240 nan 0.000 0.526 45 V N 4.023 123.901 119.914 -0.060 0.000 2.532 45 V HA 0.699 4.820 4.120 0.001 0.000 0.295 45 V C 0.294 176.377 176.094 -0.020 0.000 1.041 45 V CA -0.639 61.642 62.300 -0.032 0.000 0.926 45 V CB 1.663 33.510 31.823 0.041 0.000 0.992 45 V HN 1.142 nan 8.190 nan 0.000 0.457 46 S N 2.840 118.532 115.700 -0.013 0.000 2.556 46 S HA 0.779 5.249 4.470 0.001 0.000 0.271 46 S C -1.228 173.378 174.600 0.010 0.000 1.135 46 S CA -0.795 57.403 58.200 -0.004 0.000 0.858 46 S CB 1.790 64.977 63.200 -0.022 0.000 1.114 46 S HN 0.390 nan 8.310 nan 0.000 0.468 47 V N 1.812 121.736 119.914 0.017 0.000 2.435 47 V HA 0.617 4.738 4.120 0.001 0.000 0.290 47 V C -0.141 175.953 176.094 -0.000 0.000 1.030 47 V CA -0.397 61.914 62.300 0.017 0.000 0.881 47 V CB 1.673 33.516 31.823 0.034 0.000 0.983 47 V HN 1.031 nan 8.190 nan 0.000 0.445 48 T N 5.919 120.462 114.554 -0.018 0.000 2.770 48 T HA 0.449 4.799 4.350 0.001 0.000 0.283 48 T C -0.252 174.424 174.700 -0.040 0.000 0.988 48 T CA -0.303 61.775 62.100 -0.038 0.000 0.957 48 T CB 1.074 69.897 68.868 -0.075 0.000 0.930 48 T HN 0.595 nan 8.240 nan 0.000 0.443 49 M N 5.308 124.893 119.600 -0.025 0.000 2.120 49 M HA 0.359 4.840 4.480 0.001 0.000 0.354 49 M C -0.057 176.222 176.300 -0.034 0.000 1.287 49 M CA -0.567 54.721 55.300 -0.022 0.000 1.103 49 M CB -0.120 32.479 32.600 -0.003 0.000 1.623 49 M HN 0.443 nan 8.290 nan 0.000 0.471 50 I N 3.887 124.430 120.570 -0.045 0.000 2.729 50 I HA 0.205 4.376 4.170 0.001 0.000 0.256 50 I C 0.331 176.424 176.117 -0.040 0.000 1.115 50 I CA 0.888 62.165 61.300 -0.039 0.000 1.446 50 I CB -0.528 37.448 38.000 -0.039 0.000 1.176 50 I HN 0.785 nan 8.210 nan 0.000 0.446 51 R N 0.857 121.316 120.500 -0.067 0.000 2.633 51 R HA 0.569 4.910 4.340 0.001 0.000 0.256 51 R C -1.173 175.017 176.300 -0.183 0.000 1.131 51 R CA -0.576 55.463 56.100 -0.102 0.000 0.994 51 R CB 1.777 32.022 30.300 -0.092 0.000 1.261 51 R HN -0.067 nan 8.270 nan 0.000 0.446 52 E N 1.113 121.165 120.200 -0.248 0.000 2.292 52 E HA 0.682 5.033 4.350 0.001 0.000 0.272 52 E C -0.905 175.257 176.600 -0.729 0.000 0.881 52 E CA -0.749 55.348 56.400 -0.505 0.000 0.754 52 E CB 2.438 31.975 29.700 -0.272 0.000 1.201 52 E HN 0.911 nan 8.360 nan 0.000 0.425 53 G N 1.840 109.831 108.800 -1.348 0.000 2.339 53 G HA2 0.117 4.078 3.960 0.001 0.000 0.302 53 G HA3 0.117 4.078 3.960 0.001 0.000 0.302 53 G C -1.527 172.975 174.900 -0.664 0.000 1.425 53 G CA -1.091 43.430 45.100 -0.964 0.000 0.899 53 G HN 0.352 nan 8.290 nan 0.000 0.619 54 F N 0.285 120.221 119.950 -0.024 0.000 2.443 54 F HA 0.517 5.046 4.527 0.002 0.000 0.353 54 F C 1.211 177.038 175.800 0.045 0.000 1.101 54 F CA 0.244 58.309 58.000 0.108 0.000 1.226 54 F CB 1.605 40.716 39.000 0.184 0.000 1.140 54 F HN 0.471 nan 8.300 nan 0.000 0.557 55 V N -0.147 119.943 119.914 0.294 0.000 3.078 55 V HA 0.580 4.700 4.120 0.001 0.000 0.311 55 V C -0.702 175.535 176.094 0.238 0.000 1.138 55 V CA -1.169 61.239 62.300 0.181 0.000 1.007 55 V CB 1.797 33.665 31.823 0.076 0.000 1.045 55 V HN 0.739 nan 8.190 nan 0.000 0.432 56 E N 0.866 121.163 120.200 0.160 0.000 2.322 56 E HA 0.308 4.658 4.350 0.001 0.000 0.257 56 E C 0.553 177.229 176.600 0.127 0.000 1.155 56 E CA -0.556 55.945 56.400 0.168 0.000 0.936 56 E CB 1.071 30.832 29.700 0.102 0.000 1.130 56 E HN 0.739 nan 8.360 nan 0.000 0.465 57 Q N 0.802 120.680 119.800 0.131 0.000 2.133 57 Q HA -0.245 4.096 4.340 0.001 0.000 0.208 57 Q C 1.603 177.587 176.000 -0.027 0.000 0.991 57 Q CA 1.947 57.762 55.803 0.019 0.000 0.867 57 Q CB -0.432 28.350 28.738 0.072 0.000 0.911 57 Q HN 0.587 nan 8.270 nan 0.000 0.417 58 N N -0.214 118.490 118.700 0.008 0.000 2.571 58 N HA -0.122 4.619 4.740 0.001 0.000 0.189 58 N C 0.584 176.087 175.510 -0.011 0.000 1.154 58 N CA 0.323 53.372 53.050 -0.003 0.000 0.907 58 N CB 0.131 38.623 38.487 0.009 0.000 0.977 58 N HN 0.346 nan 8.380 nan 0.000 0.449 59 E N 0.709 120.899 120.200 -0.017 0.000 2.489 59 E HA 0.129 4.479 4.350 0.001 0.000 0.204 59 E C 0.589 177.161 176.600 -0.048 0.000 1.006 59 E CA 0.077 56.465 56.400 -0.021 0.000 0.936 59 E CB 0.393 30.091 29.700 -0.004 0.000 1.002 59 E HN 0.612 nan 8.360 nan 0.000 0.488 60 I N -2.969 117.548 120.570 -0.087 0.000 2.976 60 I HA 0.340 4.511 4.170 0.001 0.000 0.328 60 I C -2.486 173.566 176.117 -0.108 0.000 1.396 60 I CA -2.119 59.108 61.300 -0.121 0.000 0.869 60 I CB 1.079 38.937 38.000 -0.237 0.000 2.156 60 I HN -0.244 nan 8.210 nan 0.000 0.595 61 P HA -0.147 nan 4.420 nan 0.000 0.219 61 P C 1.385 178.671 177.300 -0.023 0.000 1.150 61 P CA 1.320 64.397 63.100 -0.037 0.000 0.814 61 P CB 0.160 31.850 31.700 -0.017 0.000 0.787 62 E N 0.374 120.568 120.200 -0.010 0.000 2.285 62 E HA -0.130 4.221 4.350 0.001 0.000 0.194 62 E C 1.172 177.770 176.600 -0.003 0.000 0.997 62 E CA 1.178 57.588 56.400 0.016 0.000 0.845 62 E CB -0.537 29.196 29.700 0.055 0.000 0.782 62 E HN 0.280 nan 8.360 nan 0.000 0.491 63 E N 0.628 120.808 120.200 -0.033 0.000 2.251 63 E HA 0.078 4.428 4.350 0.001 0.000 0.194 63 E C 1.839 178.406 176.600 -0.056 0.000 0.964 63 E CA 0.010 56.387 56.400 -0.038 0.000 0.868 63 E CB -0.218 29.453 29.700 -0.050 0.000 0.828 63 E HN 0.050 nan 8.360 nan 0.000 0.481 64 L N 1.631 122.790 121.223 -0.107 0.000 2.054 64 L HA -0.199 4.142 4.340 0.001 0.000 0.220 64 L C -0.995 175.861 176.870 -0.023 0.000 1.081 64 L CA 2.167 56.943 54.840 -0.107 0.000 0.780 64 L CB -0.959 41.035 42.059 -0.109 0.000 0.893 64 L HN 0.111 nan 8.230 nan 0.000 0.438 65 P HA -0.097 nan 4.420 nan 0.000 0.222 65 P C 1.323 178.640 177.300 0.028 0.000 1.147 65 P CA 1.252 64.357 63.100 0.009 0.000 0.790 65 P CB -0.000 31.699 31.700 -0.002 0.000 0.780 66 L N -2.914 118.332 121.223 0.039 0.000 2.628 66 L HA 0.207 4.548 4.340 0.001 0.000 0.229 66 L C 0.768 177.698 176.870 0.100 0.000 1.137 66 L CA 0.111 55.003 54.840 0.087 0.000 0.909 66 L CB -0.267 41.871 42.059 0.132 0.000 1.137 66 L HN -0.075 nan 8.230 nan 0.000 0.470 67 L N -0.718 120.559 121.223 0.090 0.000 2.277 67 L HA 0.598 4.939 4.340 0.001 0.000 0.254 67 L C -2.381 174.575 176.870 0.145 0.000 1.044 67 L CA -1.888 53.031 54.840 0.132 0.000 0.842 67 L CB 2.277 44.449 42.059 0.189 0.000 1.422 67 L HN -0.231 nan 8.230 nan 0.000 0.422 68 P HA 0.165 nan 4.420 nan 0.000 0.279 68 P C -1.580 175.843 177.300 0.206 0.000 1.252 68 P CA -0.623 62.558 63.100 0.136 0.000 0.811 68 P CB 0.738 32.492 31.700 0.090 0.000 1.035 69 K N 2.194 122.686 120.400 0.153 0.000 2.171 69 K HA 0.267 4.588 4.320 0.001 0.000 0.274 69 K C 0.409 177.082 176.600 0.122 0.000 1.110 69 K CA 0.186 56.581 56.287 0.181 0.000 0.952 69 K CB 0.054 32.622 32.500 0.113 0.000 1.309 69 K HN 0.480 nan 8.250 nan 0.000 0.414 70 E N 0.278 120.543 120.200 0.108 0.000 2.249 70 E HA 0.228 4.579 4.350 0.001 0.000 0.263 70 E C 0.451 177.019 176.600 -0.054 0.000 0.950 70 E CA -0.651 55.685 56.400 -0.107 0.000 0.827 70 E CB 1.406 30.881 29.700 -0.376 0.000 1.220 70 E HN 0.206 nan 8.360 nan 0.000 0.411 71 S N 0.500 116.152 115.700 -0.080 0.000 2.383 71 S HA -0.105 4.365 4.470 0.001 0.000 0.229 71 S C 0.546 175.152 174.600 0.010 0.000 1.030 71 S CA 1.406 59.590 58.200 -0.026 0.000 1.002 71 S CB 0.057 63.218 63.200 -0.065 0.000 0.829 71 S HN 0.321 nan 8.310 nan 0.000 0.467 72 R N -1.514 118.930 120.500 -0.092 0.000 2.716 72 R HA 0.507 4.848 4.340 0.001 0.000 0.271 72 R C -2.077 174.201 176.300 -0.038 0.000 1.028 72 R CA -0.640 55.513 56.100 0.089 0.000 0.883 72 R CB 1.363 31.710 30.300 0.080 0.000 1.250 72 R HN 0.094 nan 8.270 nan 0.000 0.465 73 Y N -0.288 120.196 120.300 0.307 0.000 2.545 73 Y HA 0.369 4.919 4.550 0.001 0.000 0.348 73 Y C -0.763 175.366 175.900 0.380 0.000 1.002 73 Y CA -1.021 57.273 58.100 0.324 0.000 1.039 73 Y CB 1.473 40.037 38.460 0.172 0.000 1.271 73 Y HN 0.456 nan 8.280 nan 0.000 0.467 74 W N 5.742 127.170 121.300 0.214 0.000 2.332 74 W HA 0.461 5.121 4.660 0.001 0.000 0.306 74 W C -1.717 174.801 176.519 -0.002 0.000 1.149 74 W CA -0.667 56.623 57.345 -0.091 0.000 1.271 74 W CB 1.026 30.330 29.460 -0.260 0.000 1.243 74 W HN 0.390 nan 8.180 nan 0.000 0.459 75 L N 8.452 129.401 121.223 -0.457 0.000 2.295 75 L HA 0.512 4.853 4.340 0.001 0.000 0.285 75 L C -0.699 175.841 176.870 -0.550 0.000 1.035 75 L CA -0.445 54.187 54.840 -0.346 0.000 0.806 75 L CB 1.549 43.478 42.059 -0.216 0.000 1.214 75 L HN 0.661 nan 8.230 nan 0.000 0.426 76 R N 4.322 124.648 120.500 -0.289 0.000 2.514 76 R HA 0.471 4.812 4.340 0.001 0.000 0.296 76 R C -1.306 174.934 176.300 -0.099 0.000 1.012 76 R CA -0.467 55.506 56.100 -0.212 0.000 0.897 76 R CB 1.438 31.698 30.300 -0.067 0.000 1.184 76 R HN 0.722 nan 8.270 nan 0.000 0.440 77 E N 5.339 125.481 120.200 -0.096 0.000 2.171 77 E HA 0.377 4.727 4.350 0.001 0.000 0.271 77 E C -0.594 175.977 176.600 -0.048 0.000 0.916 77 E CA -0.905 55.460 56.400 -0.057 0.000 0.774 77 E CB 1.889 31.558 29.700 -0.052 0.000 1.128 77 E HN 0.552 nan 8.360 nan 0.000 0.403 78 I N -0.826 119.722 120.570 -0.036 0.000 3.191 78 I HA 0.537 4.708 4.170 0.001 0.000 0.313 78 I C -1.619 174.468 176.117 -0.050 0.000 1.193 78 I CA -1.023 60.255 61.300 -0.037 0.000 0.968 78 I CB 1.404 39.400 38.000 -0.006 0.000 1.262 78 I HN 0.385 nan 8.210 nan 0.000 0.456 79 L N 2.982 124.166 121.223 -0.065 0.000 2.365 79 L HA 0.620 4.961 4.340 0.001 0.000 0.273 79 L C -1.304 175.565 176.870 -0.001 0.000 1.000 79 L CA -0.855 53.946 54.840 -0.066 0.000 0.819 79 L CB 1.959 43.915 42.059 -0.172 0.000 1.284 79 L HN 0.538 nan 8.230 nan 0.000 0.418 80 L N 2.164 123.426 121.223 0.066 0.000 2.287 80 L HA 0.527 4.868 4.340 0.001 0.000 0.287 80 L C -0.340 176.596 176.870 0.110 0.000 1.022 80 L CA 0.326 55.242 54.840 0.127 0.000 0.814 80 L CB 1.641 43.851 42.059 0.253 0.000 1.217 80 L HN 0.503 nan 8.230 nan 0.000 0.420 81 S N 3.112 118.821 115.700 0.014 0.000 2.501 81 S HA 0.871 5.342 4.470 0.001 0.000 0.301 81 S C -0.519 173.901 174.600 -0.300 0.000 1.096 81 S CA -0.544 57.585 58.200 -0.119 0.000 1.063 81 S CB 1.710 64.853 63.200 -0.096 0.000 1.042 81 S HN 0.788 nan 8.310 nan 0.000 0.494 82 A N 1.964 124.395 122.820 -0.649 0.000 2.267 82 A HA 0.622 4.943 4.320 0.001 0.000 0.315 82 A C -0.264 177.013 177.584 -0.513 0.000 1.297 82 A CA -0.585 50.916 52.037 -0.894 0.000 0.865 82 A CB -0.313 17.358 19.000 -2.215 0.000 1.165 82 A HN 0.903 nan 8.150 nan 0.000 0.513 83 D N 1.829 122.046 120.400 -0.306 0.000 2.686 83 D HA -0.156 4.485 4.640 0.001 0.000 0.235 83 D C 1.299 177.516 176.300 -0.138 0.000 1.160 83 D CA 2.842 56.738 54.000 -0.175 0.000 0.645 83 D CB -0.895 39.821 40.800 -0.140 0.000 1.039 83 D HN 1.784 nan 8.370 nan 0.000 0.423 84 G N -0.368 108.351 108.800 -0.135 0.000 2.284 84 G HA2 -0.376 3.585 3.960 0.001 0.000 0.247 84 G HA3 -0.376 3.585 3.960 0.001 0.000 0.247 84 G C 0.252 175.104 174.900 -0.079 0.000 1.012 84 G CA 0.348 45.395 45.100 -0.087 0.000 0.618 84 G HN 0.600 nan 8.290 nan 0.000 0.521 85 E N 1.695 121.829 120.200 -0.109 0.000 2.216 85 E HA 0.555 4.906 4.350 0.001 0.000 0.279 85 E C -2.568 174.012 176.600 -0.034 0.000 0.997 85 E CA -2.401 53.974 56.400 -0.041 0.000 0.817 85 E CB 1.599 31.311 29.700 0.020 0.000 1.096 85 E HN 0.103 nan 8.360 nan 0.000 0.393 86 P HA -0.039 nan 4.420 nan 0.000 0.266 86 P C -0.714 176.735 177.300 0.249 0.000 1.215 86 P CA 0.135 63.292 63.100 0.095 0.000 0.763 86 P CB 0.308 32.053 31.700 0.076 0.000 0.806 87 W N 4.316 125.581 121.300 -0.059 0.000 2.915 87 W HA 0.389 5.050 4.660 0.001 0.000 0.276 87 W C 0.225 176.730 176.519 -0.023 0.000 1.215 87 W CA 0.385 57.657 57.345 -0.122 0.000 1.514 87 W CB 0.110 29.334 29.460 -0.394 0.000 1.017 87 W HN 0.174 nan 8.180 nan 0.000 0.598 88 L N -0.333 121.036 121.223 0.243 0.000 2.582 88 L HA 0.730 5.070 4.340 0.001 0.000 0.257 88 L C -1.531 175.370 176.870 0.052 0.000 0.974 88 L CA -0.866 54.044 54.840 0.117 0.000 0.851 88 L CB 1.387 43.567 42.059 0.201 0.000 1.424 88 L HN -0.269 nan 8.230 nan 0.000 0.412 89 A N 1.948 124.757 122.820 -0.017 0.000 2.303 89 A HA 0.842 5.163 4.320 0.001 0.000 0.320 89 A C -0.280 177.286 177.584 -0.030 0.000 1.192 89 A CA 0.066 52.095 52.037 -0.013 0.000 0.821 89 A CB 1.307 20.314 19.000 0.011 0.000 1.188 89 A HN 0.919 nan 8.150 nan 0.000 0.492 90 G N 1.076 109.867 108.800 -0.016 0.000 2.513 90 G HA2 0.591 4.552 3.960 0.001 0.000 0.317 90 G HA3 0.591 4.552 3.960 0.001 0.000 0.317 90 G C -0.663 174.233 174.900 -0.007 0.000 1.277 90 G CA -0.617 44.476 45.100 -0.011 0.000 0.955 90 G HN 0.788 nan 8.290 nan 0.000 0.484 91 R N 1.554 122.056 120.500 0.002 0.000 2.473 91 R HA 0.495 4.836 4.340 0.001 0.000 0.303 91 R C -1.083 175.221 176.300 0.006 0.000 1.002 91 R CA -0.401 55.698 56.100 -0.002 0.000 0.884 91 R CB 1.427 31.730 30.300 0.005 0.000 1.173 91 R HN 0.492 nan 8.270 nan 0.000 0.464 92 T N 3.235 117.790 114.554 0.002 0.000 2.797 92 T HA 0.374 4.725 4.350 0.001 0.000 0.279 92 T C -0.709 174.013 174.700 0.037 0.000 0.991 92 T CA -0.482 61.634 62.100 0.026 0.000 0.979 92 T CB 1.803 70.700 68.868 0.048 0.000 0.943 92 T HN 0.202 nan 8.240 nan 0.000 0.444 93 V N 4.016 123.970 119.914 0.066 0.000 2.409 93 V HA 0.471 4.592 4.120 0.001 0.000 0.291 93 V C -0.510 175.700 176.094 0.193 0.000 1.020 93 V CA -0.686 61.681 62.300 0.112 0.000 0.848 93 V CB 1.769 33.623 31.823 0.052 0.000 0.990 93 V HN 0.742 nan 8.190 nan 0.000 0.430 94 V N 7.434 127.520 119.914 0.287 0.000 2.349 94 V HA 0.372 4.493 4.120 0.001 0.000 0.284 94 V C -2.450 173.821 176.094 0.296 0.000 1.014 94 V CA -2.168 60.296 62.300 0.272 0.000 0.826 94 V CB 1.743 33.719 31.823 0.254 0.000 1.009 94 V HN 0.689 nan 8.190 nan 0.000 0.431 95 P HA 0.043 nan 4.420 nan 0.000 0.265 95 P C 1.182 178.479 177.300 -0.006 0.000 1.187 95 P CA 0.174 63.248 63.100 -0.044 0.000 0.766 95 P CB 0.782 32.481 31.700 -0.000 0.000 0.820 96 V N 1.805 121.673 119.914 -0.077 0.000 2.392 96 V HA -0.247 3.873 4.120 0.001 0.000 0.249 96 V C 2.251 178.347 176.094 0.003 0.000 1.059 96 V CA 2.303 64.629 62.300 0.043 0.000 1.051 96 V CB -1.288 30.493 31.823 -0.069 0.000 0.658 96 V HN 0.590 nan 8.190 nan 0.000 0.455 97 S N -0.060 115.615 115.700 -0.042 0.000 2.387 97 S HA -0.241 4.230 4.470 0.001 0.000 0.230 97 S C 2.076 176.674 174.600 -0.003 0.000 1.035 97 S CA 2.136 60.320 58.200 -0.026 0.000 1.014 97 S CB -0.453 62.729 63.200 -0.030 0.000 0.836 97 S HN 0.718 nan 8.310 nan 0.000 0.466 98 T N 2.144 116.705 114.554 0.012 0.000 2.915 98 T HA 0.096 4.447 4.350 0.001 0.000 0.269 98 T C 1.038 175.747 174.700 0.016 0.000 1.071 98 T CA 0.636 62.749 62.100 0.021 0.000 1.132 98 T CB -0.250 68.641 68.868 0.038 0.000 0.878 98 T HN 0.298 nan 8.240 nan 0.000 0.479 99 L N 2.906 124.139 121.223 0.016 0.000 2.873 99 L HA 0.173 4.514 4.340 0.001 0.000 0.252 99 L C 0.822 177.684 176.870 -0.013 0.000 1.266 99 L CA -0.559 54.276 54.840 -0.008 0.000 1.111 99 L CB -0.931 41.123 42.059 -0.009 0.000 1.440 99 L HN 0.206 nan 8.230 nan 0.000 0.427 100 S N -1.728 113.967 115.700 -0.008 0.000 2.687 100 S HA 0.760 5.230 4.470 0.001 0.000 0.283 100 S C 0.985 175.576 174.600 -0.016 0.000 1.170 100 S CA -0.169 58.023 58.200 -0.013 0.000 1.008 100 S CB 1.956 65.150 63.200 -0.010 0.000 1.026 100 S HN 0.423 nan 8.310 nan 0.000 0.541 101 G N 2.103 110.891 108.800 -0.020 0.000 2.629 101 G HA2 -0.275 3.685 3.960 0.001 0.000 0.335 101 G HA3 -0.275 3.685 3.960 0.001 0.000 0.335 101 G C -1.092 173.789 174.900 -0.031 0.000 1.347 101 G CA 0.320 45.406 45.100 -0.024 0.000 0.979 101 G HN 0.745 nan 8.290 nan 0.000 0.534 102 P HA 0.008 nan 4.420 nan 0.000 0.229 102 P C 0.972 178.255 177.300 -0.028 0.000 1.150 102 P CA 1.587 64.657 63.100 -0.050 0.000 0.765 102 P CB -0.006 31.657 31.700 -0.061 0.000 0.783 103 E N -0.467 119.732 120.200 -0.001 0.000 2.511 103 E HA 0.054 4.405 4.350 0.001 0.000 0.196 103 E C 1.760 178.348 176.600 -0.019 0.000 1.066 103 E CA 0.127 56.544 56.400 0.029 0.000 0.871 103 E CB -0.941 28.777 29.700 0.029 0.000 0.863 103 E HN 0.294 nan 8.360 nan 0.000 0.520 104 L N -0.519 120.672 121.223 -0.052 0.000 2.551 104 L HA -0.050 4.291 4.340 0.001 0.000 0.228 104 L C 2.007 178.805 176.870 -0.120 0.000 1.153 104 L CA 0.526 55.304 54.840 -0.103 0.000 0.851 104 L CB -0.250 41.756 42.059 -0.087 0.000 0.959 104 L HN 0.185 nan 8.230 nan 0.000 0.451 105 A N 0.282 123.067 122.820 -0.059 0.000 1.969 105 A HA -0.144 4.177 4.320 0.001 0.000 0.218 105 A C 2.131 179.717 177.584 0.003 0.000 1.169 105 A CA 0.995 53.014 52.037 -0.030 0.000 0.635 105 A CB -0.488 18.498 19.000 -0.023 0.000 0.810 105 A HN 0.395 nan 8.150 nan 0.000 0.445 106 L N -0.871 120.357 121.223 0.010 0.000 2.263 106 L HA -0.272 4.069 4.340 0.001 0.000 0.216 106 L C 2.601 179.347 176.870 -0.206 0.000 1.111 106 L CA 1.390 56.212 54.840 -0.029 0.000 0.773 106 L CB -0.506 41.528 42.059 -0.042 0.000 0.906 106 L HN 0.523 nan 8.230 nan 0.000 0.439 107 Q N -0.338 119.199 119.800 -0.439 0.000 2.354 107 Q HA -0.037 4.304 4.340 0.001 0.000 0.203 107 Q C 1.186 177.023 176.000 -0.271 0.000 0.933 107 Q CA 0.559 55.895 55.803 -0.780 0.000 0.901 107 Q CB 0.368 28.492 28.738 -1.024 0.000 1.007 107 Q HN 0.418 nan 8.270 nan 0.000 0.495 108 K N 0.398 120.720 120.400 -0.129 0.000 2.493 108 K HA 0.171 4.491 4.320 0.001 0.000 0.207 108 K C 1.126 177.743 176.600 0.029 0.000 1.033 108 K CA -0.139 56.127 56.287 -0.034 0.000 1.161 108 K CB 0.477 32.947 32.500 -0.050 0.000 0.873 108 K HN 0.113 nan 8.250 nan 0.000 0.491 109 L N 0.360 121.626 121.223 0.071 0.000 2.083 109 L HA -0.162 4.179 4.340 0.001 0.000 0.209 109 L C 1.544 178.467 176.870 0.088 0.000 1.083 109 L CA 1.311 56.209 54.840 0.097 0.000 0.752 109 L CB -0.942 41.193 42.059 0.126 0.000 0.899 109 L HN 0.521 nan 8.230 nan 0.000 0.433 110 G N 0.368 109.225 108.800 0.094 0.000 2.574 110 G HA2 -0.366 3.595 3.960 0.001 0.000 0.286 110 G HA3 -0.366 3.595 3.960 0.001 0.000 0.286 110 G C 0.166 175.106 174.900 0.068 0.000 1.212 110 G CA 0.338 45.483 45.100 0.075 0.000 0.979 110 G HN 0.363 nan 8.290 nan 0.000 0.557 111 K N 1.101 121.535 120.400 0.055 0.000 2.778 111 K HA 0.506 4.826 4.320 0.001 0.000 0.238 111 K C -0.428 176.208 176.600 0.060 0.000 1.233 111 K CA 0.069 56.385 56.287 0.048 0.000 1.195 111 K CB 0.790 33.311 32.500 0.033 0.000 1.743 111 K HN 0.364 nan 8.250 nan 0.000 0.418 112 T N 2.531 117.132 114.554 0.079 0.000 2.916 112 T HA 0.339 4.690 4.350 0.001 0.000 0.298 112 T C -2.724 172.050 174.700 0.124 0.000 1.031 112 T CA -1.669 60.495 62.100 0.106 0.000 0.993 112 T CB 1.881 70.812 68.868 0.106 0.000 1.045 112 T HN 0.170 nan 8.240 nan 0.000 0.454 113 P HA 0.361 nan 4.420 nan 0.000 0.281 113 P C -0.478 176.927 177.300 0.176 0.000 1.249 113 P CA -0.774 62.413 63.100 0.144 0.000 0.810 113 P CB 0.745 32.518 31.700 0.121 0.000 1.008 114 L N 2.014 123.292 121.223 0.093 0.000 2.483 114 L HA 0.397 4.738 4.340 0.001 0.000 0.276 114 L C 0.923 177.761 176.870 -0.054 0.000 1.213 114 L CA 1.484 56.325 54.840 0.001 0.000 0.843 114 L CB -0.850 41.179 42.059 -0.050 0.000 1.107 114 L HN 0.874 nan 8.230 nan 0.000 0.487 115 G N 3.457 112.022 108.800 -0.391 0.000 3.032 115 G HA2 -0.287 3.674 3.960 0.001 0.000 0.348 115 G HA3 -0.287 3.674 3.960 0.001 0.000 0.348 115 G C 0.601 175.523 174.900 0.037 0.000 1.541 115 G CA 0.498 45.257 45.100 -0.568 0.000 1.020 115 G HN 1.266 nan 8.290 nan 0.000 0.562 116 R N -1.010 119.544 120.500 0.090 0.000 1.258 116 R HA -0.384 3.956 4.340 0.001 0.000 0.031 116 R C 2.088 178.511 176.300 0.204 0.000 0.958 116 R CA 3.540 59.764 56.100 0.206 0.000 1.916 116 R CB -2.019 28.359 30.300 0.130 0.000 0.240 116 R HN 1.746 nan 8.270 nan 0.000 0.707 117 Y N 2.161 122.542 120.300 0.135 0.000 2.688 117 Y HA 0.242 4.793 4.550 0.001 0.000 0.311 117 Y C 1.827 177.775 175.900 0.081 0.000 1.185 117 Y CA 1.058 59.210 58.100 0.087 0.000 1.336 117 Y CB -0.194 38.303 38.460 0.062 0.000 1.015 117 Y HN 0.395 nan 8.280 nan 0.000 0.522 118 L N -5.808 115.195 121.223 -0.367 0.000 3.857 118 L HA 0.407 4.748 4.340 0.001 0.000 0.369 118 L C -0.259 176.399 176.870 -0.353 0.000 1.105 118 L CA -0.381 54.207 54.840 -0.421 0.000 1.360 118 L CB -0.498 41.166 42.059 -0.659 0.000 1.813 118 L HN -0.059 nan 8.230 nan 0.000 0.630 119 F N 3.428 123.254 119.950 -0.207 0.000 2.954 119 F HA 0.290 4.818 4.527 0.001 0.000 0.300 119 F C 0.967 176.724 175.800 -0.072 0.000 1.206 119 F CA 0.147 58.077 58.000 -0.116 0.000 1.345 119 F CB 0.237 39.184 39.000 -0.089 0.000 1.206 119 F HN 0.120 nan 8.300 nan 0.000 0.537 120 T N -4.768 109.760 114.554 -0.044 0.000 3.268 120 T HA 0.245 4.596 4.350 0.001 0.000 0.258 120 T C 1.025 175.688 174.700 -0.061 0.000 0.966 120 T CA -0.143 61.945 62.100 -0.020 0.000 0.952 120 T CB 0.221 69.080 68.868 -0.015 0.000 1.132 120 T HN 0.112 nan 8.240 nan 0.000 0.536 121 S N -0.196 115.452 115.700 -0.087 0.000 2.691 121 S HA 0.361 4.832 4.470 0.001 0.000 0.258 121 S C 0.819 175.385 174.600 -0.057 0.000 1.078 121 S CA -0.362 57.777 58.200 -0.101 0.000 1.000 121 S CB 0.644 63.733 63.200 -0.185 0.000 0.942 121 S HN 0.436 nan 8.310 nan 0.000 0.521 122 S N 0.669 116.360 115.700 -0.016 0.000 2.801 122 S HA 0.748 5.218 4.470 0.001 0.000 0.312 122 S C -0.959 173.670 174.600 0.049 0.000 1.112 122 S CA -0.340 57.880 58.200 0.034 0.000 0.943 122 S CB 1.705 64.970 63.200 0.108 0.000 1.269 122 S HN 0.184 nan 8.310 nan 0.000 0.558 123 T N 1.949 116.533 114.554 0.049 0.000 3.186 123 T HA 0.338 4.689 4.350 0.001 0.000 0.320 123 T C -1.075 173.643 174.700 0.029 0.000 0.955 123 T CA -0.404 61.718 62.100 0.037 0.000 1.030 123 T CB 0.909 69.789 68.868 0.020 0.000 1.013 123 T HN 0.378 nan 8.240 nan 0.000 0.454 124 L N 4.184 125.423 121.223 0.027 0.000 2.417 124 L HA 0.728 5.069 4.340 0.001 0.000 0.268 124 L C 0.407 177.272 176.870 -0.008 0.000 1.158 124 L CA 0.556 55.398 54.840 0.003 0.000 0.819 124 L CB 0.787 42.842 42.059 -0.006 0.000 1.112 124 L HN 0.798 nan 8.230 nan 0.000 0.458 125 T N 2.031 116.572 114.554 -0.023 0.000 2.901 125 T HA 0.577 4.928 4.350 0.001 0.000 0.293 125 T C -0.510 174.159 174.700 -0.052 0.000 1.084 125 T CA -0.983 61.101 62.100 -0.027 0.000 1.008 125 T CB 1.575 70.431 68.868 -0.020 0.000 1.170 125 T HN 0.608 nan 8.240 nan 0.000 0.509 126 R N 0.666 121.134 120.500 -0.054 0.000 2.468 126 R HA 0.264 4.605 4.340 0.001 0.000 0.302 126 R C -0.589 175.658 176.300 -0.088 0.000 1.041 126 R CA -0.434 55.611 56.100 -0.091 0.000 0.899 126 R CB 1.214 31.476 30.300 -0.065 0.000 1.167 126 R HN 0.699 nan 8.270 nan 0.000 0.483 127 D N 3.089 123.391 120.400 -0.163 0.000 2.178 127 D HA -0.021 4.619 4.640 0.001 0.000 0.202 127 D C 0.352 176.688 176.300 0.061 0.000 0.974 127 D CA 1.593 55.547 54.000 -0.077 0.000 0.841 127 D CB 0.052 40.787 40.800 -0.109 0.000 0.953 127 D HN 0.437 nan 8.370 nan 0.000 0.478 128 F N -2.098 117.851 119.950 -0.001 0.000 3.032 128 F HA 0.411 4.939 4.527 0.001 0.000 0.331 128 F C -2.195 173.608 175.800 0.005 0.000 1.125 128 F CA -1.594 56.405 58.000 -0.000 0.000 0.873 128 F CB 0.682 39.678 39.000 -0.007 0.000 1.374 128 F HN -0.303 nan 8.300 nan 0.000 0.452 129 I N 1.464 122.314 120.570 0.466 0.000 2.611 129 I HA 0.383 4.554 4.170 0.001 0.000 0.287 129 I C -1.589 174.687 176.117 0.264 0.000 1.184 129 I CA -0.486 61.014 61.300 0.333 0.000 1.054 129 I CB 2.181 40.280 38.000 0.166 0.000 1.257 129 I HN 0.770 nan 8.210 nan 0.000 0.435 130 E N 7.578 127.929 120.200 0.252 0.000 2.210 130 E HA 0.598 4.949 4.350 0.001 0.000 0.266 130 E C -1.129 175.653 176.600 0.303 0.000 0.883 130 E CA -0.846 55.656 56.400 0.170 0.000 0.761 130 E CB 2.323 32.039 29.700 0.027 0.000 1.156 130 E HN 0.373 nan 8.360 nan 0.000 0.412 131 I N 2.524 123.247 120.570 0.256 0.000 2.575 131 I HA 0.448 4.619 4.170 0.001 0.000 0.285 131 I C 0.736 177.053 176.117 0.333 0.000 1.085 131 I CA -0.121 61.341 61.300 0.270 0.000 1.403 131 I CB 0.736 38.801 38.000 0.108 0.000 1.409 131 I HN 0.821 nan 8.210 nan 0.000 0.557 132 G N 4.746 113.693 108.800 0.246 0.000 2.949 132 G HA2 0.843 4.803 3.960 0.001 0.000 0.285 132 G HA3 0.843 4.803 3.960 0.001 0.000 0.285 132 G C -1.030 173.920 174.900 0.084 0.000 1.395 132 G CA -0.767 44.255 45.100 -0.131 0.000 0.901 132 G HN 0.832 nan 8.290 nan 0.000 0.519 133 R N -1.114 119.331 120.500 -0.092 0.000 2.774 133 R HA 0.718 5.059 4.340 0.001 0.000 0.279 133 R C -2.303 173.903 176.300 -0.157 0.000 1.022 133 R CA -0.718 55.323 56.100 -0.099 0.000 0.855 133 R CB 1.458 31.633 30.300 -0.209 0.000 1.279 133 R HN 0.751 nan 8.270 nan 0.000 0.485 134 D N -0.698 119.596 120.400 -0.176 0.000 2.820 134 D HA 0.413 5.054 4.640 0.001 0.000 0.244 134 D C -0.770 175.441 176.300 -0.148 0.000 1.106 134 D CA 0.381 54.296 54.000 -0.141 0.000 0.741 134 D CB 1.769 42.503 40.800 -0.109 0.000 2.042 134 D HN 1.308 nan 8.370 nan 0.000 0.459 135 A N 1.993 124.734 122.820 -0.131 0.000 2.790 135 A HA 0.142 4.463 4.320 0.001 0.000 0.277 135 A C 1.686 179.167 177.584 -0.173 0.000 1.435 135 A CA 2.363 54.322 52.037 -0.129 0.000 0.877 135 A CB -2.228 16.708 19.000 -0.107 0.000 1.007 135 A HN 2.151 nan 8.150 nan 0.000 0.613 136 G N -3.738 104.929 108.800 -0.223 0.000 2.175 136 G HA2 -0.087 3.874 3.960 0.001 0.000 0.244 136 G HA3 -0.087 3.874 3.960 0.001 0.000 0.244 136 G C -0.056 174.616 174.900 -0.380 0.000 0.982 136 G CA 0.510 45.436 45.100 -0.289 0.000 0.641 136 G HN 1.451 nan 8.290 nan 0.000 0.527 137 L N -0.745 120.283 121.223 -0.325 0.000 2.342 137 L HA 0.739 5.080 4.340 0.001 0.000 0.271 137 L C 0.303 177.078 176.870 -0.157 0.000 1.008 137 L CA -1.312 53.410 54.840 -0.198 0.000 0.818 137 L CB 1.151 43.151 42.059 -0.099 0.000 1.296 137 L HN 0.189 nan 8.230 nan 0.000 0.427 138 W N 0.786 122.331 121.300 0.409 0.000 2.202 138 W HA 0.600 5.261 4.660 0.001 0.000 0.332 138 W C 0.620 177.347 176.519 0.346 0.000 1.263 138 W CA -0.176 57.317 57.345 0.247 0.000 1.223 138 W CB 1.302 30.797 29.460 0.058 0.000 1.128 138 W HN 0.504 nan 8.180 nan 0.000 0.573 139 G N 1.326 110.477 108.800 0.584 0.000 2.698 139 G HA2 0.751 4.712 3.960 0.001 0.000 0.293 139 G HA3 0.751 4.712 3.960 0.001 0.000 0.293 139 G C -1.824 173.345 174.900 0.450 0.000 1.437 139 G CA -1.287 44.080 45.100 0.444 0.000 0.852 139 G HN 0.565 nan 8.290 nan 0.000 0.499 140 R N -0.405 120.362 120.500 0.444 0.000 2.668 140 R HA 0.752 5.093 4.340 0.001 0.000 0.272 140 R C -0.910 175.609 176.300 0.366 0.000 1.019 140 R CA -1.092 55.270 56.100 0.438 0.000 0.894 140 R CB 1.962 32.489 30.300 0.379 0.000 1.228 140 R HN 0.769 nan 8.270 nan 0.000 0.460 141 R N 0.923 121.621 120.500 0.331 0.000 2.740 141 R HA 0.680 5.020 4.340 0.001 0.000 0.282 141 R C -1.246 175.191 176.300 0.230 0.000 0.969 141 R CA -0.925 55.297 56.100 0.203 0.000 0.918 141 R CB 2.334 32.664 30.300 0.049 0.000 1.175 141 R HN 0.545 nan 8.270 nan 0.000 0.464 142 S N 0.783 116.538 115.700 0.092 0.000 2.540 142 S HA 0.391 4.861 4.470 0.001 0.000 0.275 142 S C -1.335 173.055 174.600 -0.351 0.000 1.123 142 S CA -0.995 57.129 58.200 -0.126 0.000 0.907 142 S CB 1.501 64.663 63.200 -0.064 0.000 1.081 142 S HN 0.668 nan 8.310 nan 0.000 0.476 143 R N 4.564 124.529 120.500 -0.892 0.000 2.229 143 R HA 0.599 4.940 4.340 0.001 0.000 0.332 143 R C -0.977 175.078 176.300 -0.409 0.000 0.989 143 R CA -0.427 55.312 56.100 -0.602 0.000 0.842 143 R CB 0.353 30.227 30.300 -0.709 0.000 1.119 143 R HN 0.628 nan 8.270 nan 0.000 0.456 144 L N 3.812 124.903 121.223 -0.220 0.000 2.387 144 L HA 0.625 4.966 4.340 0.001 0.000 0.266 144 L C 0.242 177.051 176.870 -0.102 0.000 1.059 144 L CA -1.062 53.687 54.840 -0.152 0.000 0.801 144 L CB 1.605 43.593 42.059 -0.119 0.000 1.223 144 L HN 0.574 nan 8.230 nan 0.000 0.456 145 R N 1.615 122.072 120.500 -0.073 0.000 2.621 145 R HA 0.602 4.943 4.340 0.001 0.000 0.284 145 R C -1.602 174.685 176.300 -0.022 0.000 0.998 145 R CA -0.727 55.349 56.100 -0.040 0.000 0.895 145 R CB 2.192 32.473 30.300 -0.032 0.000 1.195 145 R HN 0.444 nan 8.270 nan 0.000 0.450 146 L N 2.106 123.326 121.223 -0.004 0.000 2.318 146 L HA 0.288 4.629 4.340 0.001 0.000 0.277 146 L C 0.000 176.881 176.870 0.019 0.000 1.008 146 L CA -0.357 54.495 54.840 0.019 0.000 0.846 146 L CB 1.930 44.014 42.059 0.041 0.000 1.220 146 L HN 0.797 nan 8.230 nan 0.000 0.423 147 S N 2.518 118.228 115.700 0.016 0.000 3.698 147 S HA -0.212 4.259 4.470 0.001 0.000 0.338 147 S C 1.237 175.841 174.600 0.007 0.000 1.089 147 S CA 1.021 59.227 58.200 0.011 0.000 0.991 147 S CB -1.126 62.081 63.200 0.012 0.000 0.909 147 S HN 1.286 nan 8.310 nan 0.000 0.485 148 G N 0.071 108.873 108.800 0.004 0.000 2.253 148 G HA2 -0.321 3.640 3.960 0.001 0.000 0.251 148 G HA3 -0.321 3.640 3.960 0.001 0.000 0.251 148 G C -0.151 174.752 174.900 0.005 0.000 0.998 148 G CA 0.515 45.617 45.100 0.003 0.000 0.621 148 G HN 0.674 nan 8.290 nan 0.000 0.524 149 K N 2.678 123.082 120.400 0.007 0.000 2.310 149 K HA 0.389 4.710 4.320 0.001 0.000 0.290 149 K C -2.214 174.391 176.600 0.009 0.000 1.077 149 K CA -1.382 54.911 56.287 0.011 0.000 0.922 149 K CB 1.532 34.041 32.500 0.014 0.000 1.057 149 K HN 0.254 nan 8.250 nan 0.000 0.479 150 P HA 0.100 nan 4.420 nan 0.000 0.272 150 P C -0.819 176.497 177.300 0.027 0.000 1.223 150 P CA -0.284 62.821 63.100 0.009 0.000 0.784 150 P CB 0.679 32.392 31.700 0.022 0.000 0.923 151 L N -0.221 121.005 121.223 0.005 0.000 2.506 151 L HA 0.580 4.920 4.340 0.001 0.000 0.257 151 L C -1.409 175.456 176.870 -0.009 0.000 0.964 151 L CA -1.190 53.666 54.840 0.027 0.000 0.836 151 L CB 1.867 43.939 42.059 0.021 0.000 1.384 151 L HN 0.151 nan 8.230 nan 0.000 0.410 152 L N 3.711 124.947 121.223 0.021 0.000 2.296 152 L HA 0.558 4.899 4.340 0.001 0.000 0.286 152 L C -1.173 175.701 176.870 0.005 0.000 1.023 152 L CA -0.470 54.370 54.840 0.000 0.000 0.812 152 L CB 1.817 43.893 42.059 0.029 0.000 1.223 152 L HN 0.573 nan 8.230 nan 0.000 0.421 153 L N 4.324 125.541 121.223 -0.010 0.000 2.325 153 L HA 0.482 4.823 4.340 0.001 0.000 0.281 153 L C 0.290 177.187 176.870 0.044 0.000 1.004 153 L CA -0.281 54.564 54.840 0.008 0.000 0.823 153 L CB 1.728 43.780 42.059 -0.012 0.000 1.236 153 L HN 0.635 nan 8.230 nan 0.000 0.415 154 T N 0.297 114.885 114.554 0.058 0.000 2.861 154 T HA 0.787 5.137 4.350 0.001 0.000 0.287 154 T C -0.379 174.361 174.700 0.067 0.000 1.003 154 T CA -0.692 61.470 62.100 0.103 0.000 0.977 154 T CB 2.457 71.405 68.868 0.133 0.000 0.996 154 T HN 0.521 nan 8.240 nan 0.000 0.448 155 E N 1.096 121.339 120.200 0.072 0.000 2.343 155 E HA 0.702 5.052 4.350 0.001 0.000 0.270 155 E C -1.644 174.899 176.600 -0.094 0.000 0.895 155 E CA -1.013 55.350 56.400 -0.060 0.000 0.767 155 E CB 2.499 32.110 29.700 -0.148 0.000 1.248 155 E HN 0.538 nan 8.360 nan 0.000 0.440 156 L N 2.031 123.120 121.223 -0.222 0.000 2.385 156 L HA 0.529 4.870 4.340 0.001 0.000 0.273 156 L C -1.826 174.864 176.870 -0.300 0.000 0.990 156 L CA -0.371 54.400 54.840 -0.115 0.000 0.821 156 L CB 0.970 43.026 42.059 -0.005 0.000 1.279 156 L HN 0.439 nan 8.230 nan 0.000 0.412 157 F N 5.159 125.242 119.950 0.221 0.000 2.410 157 F HA 0.513 5.041 4.527 0.001 0.000 0.349 157 F C 0.030 175.975 175.800 0.242 0.000 1.117 157 F CA -0.406 57.728 58.000 0.224 0.000 1.104 157 F CB 0.952 40.055 39.000 0.173 0.000 1.122 157 F HN 0.211 nan 8.300 nan 0.000 0.483 158 L N 5.330 126.680 121.223 0.211 0.000 2.379 158 L HA 0.321 4.662 4.340 0.001 0.000 0.269 158 L C -1.426 175.454 176.870 0.017 0.000 1.084 158 L CA -1.828 53.062 54.840 0.082 0.000 0.802 158 L CB 0.890 42.991 42.059 0.069 0.000 1.175 158 L HN 0.358 nan 8.230 nan 0.000 0.448 159 P HA -0.281 nan 4.420 nan 0.000 0.219 159 P C 1.042 178.277 177.300 -0.108 0.000 1.153 159 P CA 1.808 64.762 63.100 -0.243 0.000 0.865 159 P CB 0.207 31.778 31.700 -0.215 0.000 0.788 160 A N -1.000 121.785 122.820 -0.058 0.000 2.206 160 A HA 0.049 4.370 4.320 0.001 0.000 0.211 160 A C 1.173 178.523 177.584 -0.390 0.000 1.158 160 A CA 0.482 52.496 52.037 -0.038 0.000 0.761 160 A CB -1.061 18.043 19.000 0.173 0.000 0.801 160 A HN 0.343 nan 8.150 nan 0.000 0.473 161 S N 0.267 115.610 115.700 -0.596 0.000 2.593 161 S HA 0.324 4.794 4.470 0.001 0.000 0.269 161 S C -2.078 171.917 174.600 -1.010 0.000 1.334 161 S CA -1.025 56.408 58.200 -1.277 0.000 1.015 161 S CB 0.508 63.323 63.200 -0.641 0.000 0.912 161 S HN 0.216 nan 8.310 nan 0.000 0.541 162 P HA 0.239 nan 4.420 nan 0.000 0.261 162 P C -0.729 176.004 177.300 -0.945 0.000 1.650 162 P CA 0.044 62.602 63.100 -0.902 0.000 0.846 162 P CB -0.437 30.838 31.700 -0.708 0.000 1.758 163 L N -0.698 120.049 121.223 -0.793 0.000 2.242 163 L HA 0.411 4.752 4.340 0.001 0.000 0.261 163 L C 0.600 177.248 176.870 -0.370 0.000 1.052 163 L CA -1.239 53.145 54.840 -0.760 0.000 0.972 163 L CB -0.349 41.091 42.059 -1.031 0.000 1.562 163 L HN -0.066 nan 8.230 nan 0.000 0.509 164 Y N 0.000 120.249 120.300 -0.086 0.000 2.660 164 Y HA 0.000 4.551 4.550 0.001 0.000 0.201 164 Y CA 0.000 58.067 58.100 -0.055 0.000 1.940 164 Y CB 0.000 38.446 38.460 -0.024 0.000 1.050 164 Y HN 0.000 nan 8.280 nan 0.000 0.758