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 1e8a_1_B DATA FIRST_RESID 1 DATA SEQUENCE TKLEEHLEGI VNIFHQYSVR KGHFDTLSKG ELKQLLTKEL ANTIKNIKDK DATA SEQUENCE AVIDEIFQGL DANQDEQVDF QEFISLVAIA LKAAHYHT 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 T HA 0.000 nan 4.350 nan 0.000 0.228 1 T C 0.000 174.678 174.700 -0.037 0.000 1.109 1 T CA 0.000 62.093 62.100 -0.013 0.000 1.349 1 T CB 0.000 68.870 68.868 0.003 0.000 0.612 2 K N -0.159 120.218 120.400 -0.040 0.000 2.103 2 K HA 0.023 4.355 4.320 0.020 0.000 0.207 2 K C 2.024 178.565 176.600 -0.098 0.000 1.048 2 K CA 1.380 57.606 56.287 -0.102 0.000 0.930 2 K CB -0.348 32.129 32.500 -0.038 0.000 0.716 2 K HN 0.458 nan 8.250 nan 0.000 0.444 3 L N 1.256 122.500 121.223 0.035 0.000 2.017 3 L HA -0.227 4.125 4.340 0.020 0.000 0.208 3 L C 2.026 178.938 176.870 0.069 0.000 1.073 3 L CA 1.581 56.487 54.840 0.111 0.000 0.745 3 L CB -0.155 41.957 42.059 0.087 0.000 0.894 3 L HN 0.260 nan 8.230 nan 0.000 0.432 4 E N -0.357 119.856 120.200 0.022 0.000 2.153 4 E HA -0.256 4.106 4.350 0.020 0.000 0.194 4 E C 1.938 178.538 176.600 0.001 0.000 0.988 4 E CA 1.274 57.686 56.400 0.020 0.000 0.811 4 E CB 0.009 29.715 29.700 0.011 0.000 0.746 4 E HN 0.577 nan 8.360 nan 0.000 0.466 5 E N -0.084 120.076 120.200 -0.066 0.000 2.106 5 E HA -0.168 4.194 4.350 0.020 0.000 0.192 5 E C 2.002 178.554 176.600 -0.081 0.000 0.984 5 E CA 0.781 57.117 56.400 -0.107 0.000 0.806 5 E CB -0.012 29.575 29.700 -0.189 0.000 0.750 5 E HN 0.365 nan 8.360 nan 0.000 0.458 6 H N 0.506 119.605 119.070 0.048 0.000 2.357 6 H HA -0.049 4.519 4.556 0.021 0.000 0.301 6 H C 2.331 177.702 175.328 0.072 0.000 1.082 6 H CA 0.933 57.016 56.048 0.058 0.000 1.342 6 H CB -0.229 29.563 29.762 0.051 0.000 1.389 6 H HN 0.150 nan 8.280 nan 0.000 0.511 7 L N 0.465 121.797 121.223 0.182 0.000 2.012 7 L HA -0.178 4.174 4.340 0.020 0.000 0.210 7 L C 2.604 179.549 176.870 0.125 0.000 1.073 7 L CA 1.578 56.504 54.840 0.144 0.000 0.748 7 L CB -0.459 41.664 42.059 0.108 0.000 0.891 7 L HN 0.250 nan 8.230 nan 0.000 0.431 8 E N 0.328 120.580 120.200 0.086 0.000 2.110 8 E HA -0.187 4.175 4.350 0.020 0.000 0.193 8 E C 2.197 178.853 176.600 0.093 0.000 0.988 8 E CA 1.130 57.570 56.400 0.067 0.000 0.804 8 E CB -0.143 29.581 29.700 0.041 0.000 0.745 8 E HN 0.463 nan 8.360 nan 0.000 0.458 9 G N 0.960 109.828 108.800 0.113 0.000 2.408 9 G HA2 -0.216 3.756 3.960 0.020 0.000 0.217 9 G HA3 -0.216 3.756 3.960 0.020 0.000 0.217 9 G C 1.558 176.563 174.900 0.176 0.000 1.150 9 G CA 0.748 45.930 45.100 0.136 0.000 0.776 9 G HN 0.241 nan 8.290 nan 0.000 0.542 10 I N 0.393 121.086 120.570 0.205 0.000 2.252 10 I HA -0.136 4.046 4.170 0.020 0.000 0.245 10 I C 2.758 179.063 176.117 0.313 0.000 1.102 10 I CA 0.389 61.857 61.300 0.280 0.000 1.385 10 I CB -0.259 37.914 38.000 0.289 0.000 1.064 10 I HN 0.012 nan 8.210 nan 0.000 0.414 11 V N 1.350 121.390 119.914 0.210 0.000 2.287 11 V HA -0.302 3.830 4.120 0.020 0.000 0.248 11 V C 2.200 178.310 176.094 0.027 0.000 1.053 11 V CA 2.019 64.334 62.300 0.024 0.000 1.027 11 V CB -0.886 30.869 31.823 -0.114 0.000 0.646 11 V HN 0.460 nan 8.190 nan 0.000 0.447 12 N N 0.103 118.873 118.700 0.116 0.000 2.120 12 N HA -0.089 4.662 4.740 0.020 0.000 0.188 12 N C 1.752 177.355 175.510 0.155 0.000 1.024 12 N CA 1.610 54.749 53.050 0.149 0.000 0.852 12 N CB -0.356 38.201 38.487 0.117 0.000 1.003 12 N HN 0.449 nan 8.380 nan 0.000 0.424 13 I N 0.003 120.686 120.570 0.188 0.000 2.315 13 I HA -0.228 3.954 4.170 0.020 0.000 0.248 13 I C 2.061 178.330 176.117 0.254 0.000 1.117 13 I CA 0.593 62.036 61.300 0.238 0.000 1.404 13 I CB -0.229 37.938 38.000 0.279 0.000 1.071 13 I HN -0.010 nan 8.210 nan 0.000 0.419 14 F N 1.515 121.455 119.950 -0.016 0.000 2.095 14 F HA -0.304 4.234 4.527 0.019 0.000 0.298 14 F C 2.474 178.230 175.800 -0.072 0.000 1.104 14 F CA 2.054 59.904 58.000 -0.251 0.000 1.232 14 F CB -0.475 38.259 39.000 -0.443 0.000 0.987 14 F HN 0.100 nan 8.300 nan 0.000 0.475 15 H N -1.027 118.092 119.070 0.081 0.000 2.389 15 H HA -0.157 4.411 4.556 0.021 0.000 0.299 15 H C 2.288 177.520 175.328 -0.160 0.000 1.081 15 H CA 1.108 57.126 56.048 -0.049 0.000 1.345 15 H CB -0.238 29.544 29.762 0.034 0.000 1.393 15 H HN 0.417 nan 8.280 nan 0.000 0.520 16 Q N 0.409 120.201 119.800 -0.012 0.000 2.112 16 Q HA -0.242 4.110 4.340 0.020 0.000 0.206 16 Q C 1.163 176.910 176.000 -0.422 0.000 0.987 16 Q CA 1.889 57.557 55.803 -0.225 0.000 0.858 16 Q CB -0.024 28.559 28.738 -0.258 0.000 0.905 16 Q HN 0.595 nan 8.270 nan 0.000 0.420 17 Y N -0.444 119.773 120.300 -0.138 0.000 2.397 17 Y HA -0.006 4.557 4.550 0.021 0.000 0.292 17 Y C 2.771 178.541 175.900 -0.215 0.000 1.115 17 Y CA 0.953 58.956 58.100 -0.161 0.000 1.208 17 Y CB 0.062 38.433 38.460 -0.149 0.000 1.046 17 Y HN 0.281 nan 8.280 nan 0.000 0.552 18 S N -0.164 115.409 115.700 -0.212 0.000 2.481 18 S HA -0.092 4.390 4.470 0.020 0.000 0.231 18 S C 1.745 176.276 174.600 -0.116 0.000 0.996 18 S CA 0.872 58.936 58.200 -0.227 0.000 0.942 18 S CB -1.061 61.857 63.200 -0.470 0.000 0.768 18 S HN 0.274 nan 8.310 nan 0.000 0.520 19 V N -1.203 118.577 119.914 -0.223 0.000 3.461 19 V HA 0.267 4.399 4.120 0.020 0.000 0.267 19 V C 2.280 178.176 176.094 -0.329 0.000 1.186 19 V CA 0.149 62.175 62.300 -0.457 0.000 1.154 19 V CB -0.803 30.597 31.823 -0.704 0.000 0.802 19 V HN 0.233 nan 8.190 nan 0.000 0.474 20 R N 1.470 121.869 120.500 -0.168 0.000 2.115 20 R HA 0.250 4.601 4.340 0.020 0.000 0.226 20 R C 0.581 176.867 176.300 -0.023 0.000 1.100 20 R CA 0.809 56.847 56.100 -0.103 0.000 0.980 20 R CB -0.232 30.021 30.300 -0.078 0.000 0.875 20 R HN 0.544 nan 8.270 nan 0.000 0.445 21 K N -1.042 119.372 120.400 0.023 0.000 2.527 21 K HA 0.400 4.731 4.320 0.020 0.000 0.260 21 K C -0.017 176.656 176.600 0.122 0.000 0.937 21 K CA 0.019 56.345 56.287 0.066 0.000 0.826 21 K CB 2.881 35.406 32.500 0.042 0.000 1.359 21 K HN 0.141 nan 8.250 nan 0.000 0.434 22 G N 1.560 110.437 108.800 0.128 0.000 2.582 22 G HA2 -0.327 3.645 3.960 0.020 0.000 0.288 22 G HA3 -0.327 3.645 3.960 0.020 0.000 0.288 22 G C -0.316 174.714 174.900 0.217 0.000 1.247 22 G CA 0.037 45.225 45.100 0.146 0.000 0.972 22 G HN 0.771 nan 8.290 nan 0.000 0.557 23 H N 0.832 119.978 119.070 0.128 0.000 3.001 23 H HA 0.155 4.723 4.556 0.020 0.000 0.334 23 H C 1.339 176.833 175.328 0.277 0.000 1.034 23 H CA 0.276 56.410 56.048 0.144 0.000 1.420 23 H CB 0.138 29.969 29.762 0.115 0.000 1.405 23 H HN 0.305 nan 8.280 nan 0.000 0.593 24 F N 2.379 122.356 119.950 0.045 0.000 2.502 24 F HA -0.091 4.448 4.527 0.020 0.000 0.298 24 F C 1.916 177.860 175.800 0.241 0.000 1.111 24 F CA 0.921 58.965 58.000 0.072 0.000 1.445 24 F CB -0.160 38.802 39.000 -0.063 0.000 1.081 24 F HN 0.547 nan 8.300 nan 0.000 0.558 25 D N -0.670 120.171 120.400 0.735 0.000 2.501 25 D HA 0.089 4.740 4.640 0.020 0.000 0.224 25 D C 0.067 176.679 176.300 0.520 0.000 1.202 25 D CA 0.285 54.673 54.000 0.647 0.000 0.829 25 D CB 0.299 41.453 40.800 0.591 0.000 1.023 25 D HN 0.161 nan 8.370 nan 0.000 0.499 26 T N -2.523 112.228 114.554 0.327 0.000 2.896 26 T HA 0.591 4.953 4.350 0.020 0.000 0.297 26 T C -0.584 174.165 174.700 0.082 0.000 1.108 26 T CA -0.921 61.310 62.100 0.220 0.000 1.004 26 T CB 1.415 70.334 68.868 0.084 0.000 1.159 26 T HN -0.052 nan 8.240 nan 0.000 0.499 27 L N 2.937 124.206 121.223 0.077 0.000 2.287 27 L HA 0.550 4.902 4.340 0.020 0.000 0.287 27 L C 0.947 177.915 176.870 0.164 0.000 1.022 27 L CA -0.835 54.030 54.840 0.042 0.000 0.814 27 L CB 1.802 43.876 42.059 0.026 0.000 1.217 27 L HN 1.023 nan 8.230 nan 0.000 0.420 28 S N 1.683 117.455 115.700 0.121 0.000 2.655 28 S HA 0.178 4.660 4.470 0.020 0.000 0.265 28 S C 0.958 175.600 174.600 0.070 0.000 1.240 28 S CA -0.596 57.680 58.200 0.127 0.000 0.986 28 S CB 1.491 64.725 63.200 0.057 0.000 0.985 28 S HN 0.604 nan 8.310 nan 0.000 0.562 29 K N 1.083 121.380 120.400 -0.172 0.000 2.074 29 K HA -0.035 4.297 4.320 0.020 0.000 0.209 29 K C 2.069 178.523 176.600 -0.243 0.000 1.048 29 K CA 2.125 58.068 56.287 -0.573 0.000 0.926 29 K CB -1.355 30.642 32.500 -0.840 0.000 0.713 29 K HN 0.785 nan 8.250 nan 0.000 0.444 30 G N 0.138 108.855 108.800 -0.138 0.000 2.422 30 G HA2 -0.234 3.738 3.960 0.020 0.000 0.218 30 G HA3 -0.234 3.738 3.960 0.020 0.000 0.218 30 G C 1.305 176.192 174.900 -0.022 0.000 1.146 30 G CA 0.876 45.933 45.100 -0.071 0.000 0.769 30 G HN 0.498 nan 8.290 nan 0.000 0.547 31 E N -0.253 119.949 120.200 0.003 0.000 2.047 31 E HA 0.036 4.398 4.350 0.020 0.000 0.191 31 E C 2.414 179.032 176.600 0.030 0.000 0.987 31 E CA 0.215 56.640 56.400 0.042 0.000 0.799 31 E CB -0.201 29.517 29.700 0.031 0.000 0.752 31 E HN 0.282 nan 8.360 nan 0.000 0.449 32 L N 1.485 122.732 121.223 0.039 0.000 2.042 32 L HA -0.248 4.104 4.340 0.020 0.000 0.210 32 L C 2.550 179.421 176.870 0.002 0.000 1.076 32 L CA 1.609 56.488 54.840 0.064 0.000 0.749 32 L CB -0.283 41.902 42.059 0.209 0.000 0.893 32 L HN 0.097 nan 8.230 nan 0.000 0.432 33 K N -0.682 119.708 120.400 -0.017 0.000 2.044 33 K HA -0.259 4.073 4.320 0.020 0.000 0.210 33 K C 2.070 178.645 176.600 -0.043 0.000 1.049 33 K CA 1.600 57.868 56.287 -0.031 0.000 0.927 33 K CB -0.002 32.472 32.500 -0.043 0.000 0.713 33 K HN 0.307 nan 8.250 nan 0.000 0.443 34 Q N 0.790 120.577 119.800 -0.023 0.000 2.077 34 Q HA -0.206 4.145 4.340 0.020 0.000 0.206 34 Q C 2.247 178.097 176.000 -0.251 0.000 0.989 34 Q CA 1.606 57.409 55.803 -0.001 0.000 0.853 34 Q CB -0.466 28.383 28.738 0.184 0.000 0.907 34 Q HN 0.452 nan 8.270 nan 0.000 0.418 35 L N -0.179 120.760 121.223 -0.473 0.000 2.027 35 L HA -0.179 4.173 4.340 0.020 0.000 0.206 35 L C 2.035 178.681 176.870 -0.372 0.000 1.074 35 L CA 0.821 55.132 54.840 -0.882 0.000 0.745 35 L CB -0.246 41.470 42.059 -0.573 0.000 0.898 35 L HN 0.159 nan 8.230 nan 0.000 0.433 36 L N -0.097 121.026 121.223 -0.166 0.000 2.017 36 L HA -0.194 4.158 4.340 0.020 0.000 0.208 36 L C 2.862 179.691 176.870 -0.068 0.000 1.073 36 L CA 2.518 57.314 54.840 -0.074 0.000 0.745 36 L CB -1.654 40.390 42.059 -0.024 0.000 0.894 36 L HN 0.563 nan 8.230 nan 0.000 0.432 37 T N -4.069 110.445 114.554 -0.066 0.000 2.904 37 T HA -0.147 4.215 4.350 0.020 0.000 0.267 37 T C 1.917 176.601 174.700 -0.026 0.000 1.059 37 T CA 1.027 63.107 62.100 -0.034 0.000 1.137 37 T CB -0.090 68.768 68.868 -0.018 0.000 0.879 37 T HN 0.140 nan 8.240 nan 0.000 0.467 38 K N 0.249 120.620 120.400 -0.049 0.000 2.356 38 K HA 0.197 4.528 4.320 0.020 0.000 0.195 38 K C 2.040 178.646 176.600 0.009 0.000 1.037 38 K CA 0.412 56.705 56.287 0.010 0.000 1.014 38 K CB 0.425 32.986 32.500 0.103 0.000 0.815 38 K HN 0.264 nan 8.250 nan 0.000 0.507 39 E N -0.590 119.577 120.200 -0.054 0.000 2.485 39 E HA 0.091 4.453 4.350 0.020 0.000 0.213 39 E C 0.279 176.879 176.600 -0.001 0.000 0.923 39 E CA 0.279 56.674 56.400 -0.008 0.000 1.054 39 E CB 0.774 30.461 29.700 -0.021 0.000 1.077 39 E HN 0.031 nan 8.360 nan 0.000 0.509 40 L N 0.262 121.474 121.223 -0.018 0.000 3.122 40 L HA 0.361 4.713 4.340 0.020 0.000 0.274 40 L C 1.525 178.390 176.870 -0.009 0.000 1.222 40 L CA -0.003 54.830 54.840 -0.011 0.000 1.028 40 L CB -0.001 42.047 42.059 -0.018 0.000 1.386 40 L HN -0.069 nan 8.230 nan 0.000 0.578 41 A N -0.166 122.651 122.820 -0.005 0.000 2.070 41 A HA -0.124 4.207 4.320 0.020 0.000 0.220 41 A C 1.643 179.227 177.584 -0.001 0.000 1.159 41 A CA 1.407 53.442 52.037 -0.003 0.000 0.656 41 A CB -0.280 18.721 19.000 0.001 0.000 0.800 41 A HN 0.494 nan 8.150 nan 0.000 0.453 42 N N -1.009 117.692 118.700 0.002 0.000 2.322 42 N HA 0.025 4.777 4.740 0.020 0.000 0.194 42 N C 0.588 176.099 175.510 0.001 0.000 1.126 42 N CA 1.032 54.084 53.050 0.003 0.000 0.845 42 N CB 0.511 39.003 38.487 0.008 0.000 0.976 42 N HN 0.457 nan 8.380 nan 0.000 0.475 43 T N -0.277 114.275 114.554 -0.004 0.000 3.058 43 T HA 0.356 4.718 4.350 0.020 0.000 0.247 43 T C 0.796 175.485 174.700 -0.017 0.000 0.987 43 T CA 0.162 62.257 62.100 -0.009 0.000 1.062 43 T CB 1.149 70.010 68.868 -0.011 0.000 1.048 43 T HN -0.038 nan 8.240 nan 0.000 0.468 44 I N 2.413 122.973 120.570 -0.018 0.000 2.378 44 I HA 0.350 4.532 4.170 0.020 0.000 0.291 44 I C -0.124 175.982 176.117 -0.017 0.000 0.992 44 I CA -1.047 60.240 61.300 -0.022 0.000 1.154 44 I CB 1.946 39.933 38.000 -0.023 0.000 1.315 44 I HN 0.013 nan 8.210 nan 0.000 0.448 45 K N 6.001 126.389 120.400 -0.020 0.000 2.448 45 K HA 0.058 4.389 4.320 0.020 0.000 0.278 45 K C 0.250 176.843 176.600 -0.013 0.000 1.009 45 K CA 0.318 56.596 56.287 -0.016 0.000 0.995 45 K CB 0.121 32.609 32.500 -0.020 0.000 0.917 45 K HN 0.717 nan 8.250 nan 0.000 0.481 46 N N 2.366 121.060 118.700 -0.009 0.000 2.725 46 N HA -0.230 4.522 4.740 0.020 0.000 0.249 46 N C 0.323 175.829 175.510 -0.006 0.000 1.103 46 N CA 0.462 53.508 53.050 -0.007 0.000 0.707 46 N CB -0.881 37.602 38.487 -0.007 0.000 1.043 46 N HN 0.584 nan 8.380 nan 0.000 0.553 47 I N 0.411 120.976 120.570 -0.007 0.000 2.423 47 I HA -0.177 4.005 4.170 0.020 0.000 0.254 47 I C 1.986 178.099 176.117 -0.006 0.000 1.151 47 I CA 1.662 62.958 61.300 -0.007 0.000 1.421 47 I CB -0.002 37.992 38.000 -0.010 0.000 1.079 47 I HN 0.118 nan 8.210 nan 0.000 0.431 48 K N 0.714 121.111 120.400 -0.006 0.000 2.288 48 K HA -0.037 4.294 4.320 0.020 0.000 0.201 48 K C -0.055 176.542 176.600 -0.005 0.000 1.048 48 K CA 0.377 56.661 56.287 -0.005 0.000 0.956 48 K CB -0.336 32.162 32.500 -0.003 0.000 0.746 48 K HN 0.309 nan 8.250 nan 0.000 0.461 49 D N 0.228 120.626 120.400 -0.004 0.000 2.389 49 D HA -0.030 4.622 4.640 0.020 0.000 0.247 49 D C 0.926 177.224 176.300 -0.004 0.000 1.128 49 D CA 0.094 54.092 54.000 -0.004 0.000 0.884 49 D CB 1.474 42.272 40.800 -0.003 0.000 1.194 49 D HN -0.020 nan 8.370 nan 0.000 0.441 50 K N 2.279 122.676 120.400 -0.005 0.000 2.097 50 K HA -0.149 4.183 4.320 0.020 0.000 0.206 50 K C 1.477 178.076 176.600 -0.002 0.000 1.049 50 K CA 1.587 57.870 56.287 -0.008 0.000 0.933 50 K CB -0.098 32.396 32.500 -0.011 0.000 0.717 50 K HN 0.326 nan 8.250 nan 0.000 0.442 51 A N 0.477 123.298 122.820 0.001 0.000 2.014 51 A HA 0.003 4.335 4.320 0.020 0.000 0.218 51 A C 2.249 179.840 177.584 0.012 0.000 1.163 51 A CA 1.317 53.358 52.037 0.007 0.000 0.652 51 A CB -0.478 18.525 19.000 0.005 0.000 0.808 51 A HN 0.155 nan 8.150 nan 0.000 0.449 52 V N -0.002 119.916 119.914 0.008 0.000 2.307 52 V HA -0.236 3.896 4.120 0.020 0.000 0.245 52 V C 2.388 178.494 176.094 0.020 0.000 1.045 52 V CA 1.960 64.265 62.300 0.009 0.000 1.024 52 V CB -0.611 31.213 31.823 0.002 0.000 0.651 52 V HN 0.569 nan 8.190 nan 0.000 0.449 53 I N 0.270 120.851 120.570 0.018 0.000 2.127 53 I HA -0.273 3.909 4.170 0.020 0.000 0.241 53 I C 2.294 178.449 176.117 0.064 0.000 1.075 53 I CA 1.887 63.205 61.300 0.030 0.000 1.334 53 I CB -0.526 37.476 38.000 0.004 0.000 1.040 53 I HN 0.305 nan 8.210 nan 0.000 0.405 54 D N 0.299 120.727 120.400 0.047 0.000 2.123 54 D HA -0.249 4.403 4.640 0.020 0.000 0.196 54 D C 2.050 178.426 176.300 0.126 0.000 0.992 54 D CA 1.345 55.392 54.000 0.078 0.000 0.833 54 D CB -0.277 40.548 40.800 0.041 0.000 0.954 54 D HN 0.429 nan 8.370 nan 0.000 0.455 55 E N 0.011 120.257 120.200 0.076 0.000 2.072 55 E HA -0.114 4.248 4.350 0.020 0.000 0.191 55 E C 2.272 178.912 176.600 0.067 0.000 0.985 55 E CA 0.437 56.874 56.400 0.062 0.000 0.801 55 E CB -0.065 29.654 29.700 0.031 0.000 0.750 55 E HN 0.218 nan 8.360 nan 0.000 0.452 56 I N 0.443 121.055 120.570 0.071 0.000 2.151 56 I HA -0.285 3.897 4.170 0.020 0.000 0.243 56 I C 2.218 178.390 176.117 0.093 0.000 1.080 56 I CA 1.141 62.478 61.300 0.061 0.000 1.339 56 I CB -0.351 37.684 38.000 0.058 0.000 1.039 56 I HN 0.202 nan 8.210 nan 0.000 0.409 57 F N 1.551 121.505 119.950 0.007 0.000 2.065 57 F HA -0.316 4.223 4.527 0.020 0.000 0.298 57 F C 2.707 178.515 175.800 0.014 0.000 1.112 57 F CA 1.836 59.846 58.000 0.017 0.000 1.212 57 F CB -0.350 38.660 39.000 0.017 0.000 0.975 57 F HN 0.072 nan 8.300 nan 0.000 0.476 58 Q N 0.095 119.952 119.800 0.095 0.000 2.167 58 Q HA -0.080 4.272 4.340 0.020 0.000 0.202 58 Q C 2.547 178.495 176.000 -0.086 0.000 0.970 58 Q CA 1.342 57.135 55.803 -0.017 0.000 0.855 58 Q CB -1.291 27.485 28.738 0.062 0.000 0.911 58 Q HN 0.575 nan 8.270 nan 0.000 0.438 59 G N 0.532 109.301 108.800 -0.052 0.000 2.402 59 G HA2 -0.162 3.810 3.960 0.020 0.000 0.216 59 G HA3 -0.162 3.810 3.960 0.020 0.000 0.216 59 G C 1.508 176.350 174.900 -0.096 0.000 1.162 59 G CA 0.372 45.436 45.100 -0.059 0.000 0.777 59 G HN 0.279 nan 8.290 nan 0.000 0.539 60 L N 0.206 121.353 121.223 -0.127 0.000 2.179 60 L HA 0.120 4.472 4.340 0.020 0.000 0.208 60 L C 1.050 177.801 176.870 -0.198 0.000 1.096 60 L CA 0.300 55.056 54.840 -0.139 0.000 0.779 60 L CB -0.090 41.907 42.059 -0.104 0.000 0.922 60 L HN 0.065 nan 8.230 nan 0.000 0.443 61 D N 0.886 121.085 120.400 -0.336 0.000 2.608 61 D HA 0.152 4.804 4.640 0.020 0.000 0.224 61 D C 1.199 177.390 176.300 -0.183 0.000 1.123 61 D CA 0.179 53.974 54.000 -0.343 0.000 1.030 61 D CB 0.952 41.379 40.800 -0.622 0.000 1.093 61 D HN 0.152 nan 8.370 nan 0.000 0.497 62 A N 3.500 126.245 122.820 -0.124 0.000 2.019 62 A HA -0.192 4.140 4.320 0.020 0.000 0.219 62 A C 1.661 179.210 177.584 -0.059 0.000 1.164 62 A CA 1.264 53.253 52.037 -0.080 0.000 0.644 62 A CB -0.510 18.451 19.000 -0.065 0.000 0.805 62 A HN 0.740 nan 8.150 nan 0.000 0.449 63 N N -1.731 116.936 118.700 -0.056 0.000 2.230 63 N HA 0.040 4.791 4.740 0.020 0.000 0.202 63 N C -0.510 174.984 175.510 -0.027 0.000 1.119 63 N CA 0.114 53.144 53.050 -0.033 0.000 0.851 63 N CB 0.142 38.615 38.487 -0.022 0.000 0.990 63 N HN 0.157 nan 8.380 nan 0.000 0.497 64 Q N 1.203 120.978 119.800 -0.042 0.000 2.451 64 Q HA -0.163 4.189 4.340 0.020 0.000 0.305 64 Q C -0.605 175.399 176.000 0.007 0.000 1.345 64 Q CA 1.399 57.190 55.803 -0.020 0.000 0.854 64 Q CB -1.957 26.779 28.738 -0.003 0.000 1.162 64 Q HN 0.868 nan 8.270 nan 0.000 0.440 65 D N -0.710 119.693 120.400 0.006 0.000 2.395 65 D HA 0.073 4.725 4.640 0.020 0.000 0.213 65 D C 0.168 176.514 176.300 0.076 0.000 1.110 65 D CA 0.022 54.042 54.000 0.035 0.000 0.835 65 D CB 0.429 41.244 40.800 0.024 0.000 0.965 65 D HN 0.246 nan 8.370 nan 0.000 0.505 66 E N -0.441 119.823 120.200 0.108 0.000 3.181 66 E HA -0.159 4.203 4.350 0.020 0.000 0.293 66 E C -0.567 176.230 176.600 0.328 0.000 0.936 66 E CA 0.655 57.214 56.400 0.266 0.000 0.975 66 E CB -1.576 28.240 29.700 0.194 0.000 1.496 66 E HN 0.532 nan 8.360 nan 0.000 0.429 67 Q N -0.516 119.395 119.800 0.185 0.000 2.379 67 Q HA 0.516 4.868 4.340 0.020 0.000 0.278 67 Q C -0.384 175.657 176.000 0.068 0.000 1.068 67 Q CA -0.667 55.246 55.803 0.183 0.000 0.816 67 Q CB 2.723 31.529 28.738 0.113 0.000 1.387 67 Q HN -0.011 nan 8.270 nan 0.000 0.413 68 V N 3.117 123.113 119.914 0.136 0.000 2.311 68 V HA 0.140 4.272 4.120 0.020 0.000 0.275 68 V C -0.105 176.126 176.094 0.228 0.000 1.022 68 V CA -0.632 61.733 62.300 0.109 0.000 0.830 68 V CB 0.972 32.887 31.823 0.154 0.000 1.012 68 V HN 0.732 nan 8.190 nan 0.000 0.452 69 D N 2.909 123.412 120.400 0.171 0.000 2.433 69 D HA 0.091 4.743 4.640 0.020 0.000 0.255 69 D C 0.964 177.394 176.300 0.217 0.000 1.226 69 D CA -0.581 53.555 54.000 0.227 0.000 1.015 69 D CB 0.656 41.521 40.800 0.109 0.000 1.091 69 D HN 0.250 nan 8.370 nan 0.000 0.527 70 F N -0.479 119.437 119.950 -0.057 0.000 2.186 70 F HA -0.105 4.435 4.527 0.021 0.000 0.299 70 F C 2.260 177.981 175.800 -0.132 0.000 1.090 70 F CA 1.227 58.975 58.000 -0.420 0.000 1.307 70 F CB -0.064 38.554 39.000 -0.635 0.000 1.019 70 F HN 0.219 nan 8.300 nan 0.000 0.489 71 Q N 0.953 120.737 119.800 -0.028 0.000 2.084 71 Q HA -0.188 4.164 4.340 0.020 0.000 0.202 71 Q C 2.046 177.968 176.000 -0.129 0.000 0.978 71 Q CA 2.104 57.862 55.803 -0.075 0.000 0.844 71 Q CB -0.338 28.403 28.738 0.006 0.000 0.898 71 Q HN 0.560 nan 8.270 nan 0.000 0.426 72 E N -1.068 119.093 120.200 -0.064 0.000 2.077 72 E HA -0.168 4.194 4.350 0.020 0.000 0.193 72 E C 1.649 178.211 176.600 -0.064 0.000 0.989 72 E CA 0.929 57.296 56.400 -0.056 0.000 0.800 72 E CB -0.297 29.390 29.700 -0.023 0.000 0.746 72 E HN 0.356 nan 8.360 nan 0.000 0.452 73 F N 1.588 121.407 119.950 -0.218 0.000 2.216 73 F HA -0.153 4.387 4.527 0.023 0.000 0.300 73 F C 1.861 177.458 175.800 -0.340 0.000 1.085 73 F CA 1.026 58.891 58.000 -0.226 0.000 1.326 73 F CB -0.056 38.815 39.000 -0.216 0.000 1.027 73 F HN -0.090 nan 8.300 nan 0.000 0.497 74 I N -0.590 119.684 120.570 -0.493 0.000 2.264 74 I HA -0.353 3.828 4.170 0.020 0.000 0.248 74 I C 2.486 178.385 176.117 -0.363 0.000 1.111 74 I CA 1.378 62.388 61.300 -0.484 0.000 1.382 74 I CB -0.764 37.022 38.000 -0.356 0.000 1.060 74 I HN 0.065 nan 8.210 nan 0.000 0.418 75 S N 0.738 116.275 115.700 -0.272 0.000 2.359 75 S HA -0.207 4.274 4.470 0.020 0.000 0.224 75 S C 1.925 176.384 174.600 -0.235 0.000 1.035 75 S CA 1.483 59.560 58.200 -0.205 0.000 1.018 75 S CB -0.417 62.695 63.200 -0.146 0.000 0.876 75 S HN 0.328 nan 8.310 nan 0.000 0.448 76 L N 1.918 122.957 121.223 -0.308 0.000 2.012 76 L HA -0.057 4.295 4.340 0.020 0.000 0.210 76 L C 2.179 178.824 176.870 -0.376 0.000 1.073 76 L CA 1.617 56.264 54.840 -0.321 0.000 0.748 76 L CB -0.830 41.018 42.059 -0.353 0.000 0.891 76 L HN 0.145 nan 8.230 nan 0.000 0.431 77 V N 0.137 119.720 119.914 -0.553 0.000 2.392 77 V HA -0.325 3.807 4.120 0.020 0.000 0.249 77 V C 2.795 178.753 176.094 -0.228 0.000 1.059 77 V CA 1.647 63.712 62.300 -0.391 0.000 1.051 77 V CB -1.471 30.114 31.823 -0.397 0.000 0.658 77 V HN 0.630 nan 8.190 nan 0.000 0.455 78 A N -0.160 122.533 122.820 -0.211 0.000 1.898 78 A HA -0.162 4.170 4.320 0.020 0.000 0.216 78 A C 2.175 179.690 177.584 -0.115 0.000 1.181 78 A CA 1.828 53.781 52.037 -0.141 0.000 0.620 78 A CB -0.518 18.404 19.000 -0.129 0.000 0.819 78 A HN 0.495 nan 8.150 nan 0.000 0.442 79 I N -0.185 120.310 120.570 -0.124 0.000 2.208 79 I HA -0.304 3.878 4.170 0.020 0.000 0.245 79 I C 2.920 178.989 176.117 -0.080 0.000 1.097 79 I CA 1.238 62.480 61.300 -0.096 0.000 1.363 79 I CB -0.199 37.742 38.000 -0.098 0.000 1.051 79 I HN 0.354 nan 8.210 nan 0.000 0.413 80 A N 0.336 123.100 122.820 -0.094 0.000 1.929 80 A HA -0.095 4.237 4.320 0.020 0.000 0.216 80 A C 2.284 179.843 177.584 -0.042 0.000 1.176 80 A CA 1.108 53.105 52.037 -0.068 0.000 0.628 80 A CB -0.728 18.222 19.000 -0.083 0.000 0.816 80 A HN 0.360 nan 8.150 nan 0.000 0.444 81 L N -0.543 120.648 121.223 -0.054 0.000 2.046 81 L HA -0.219 4.133 4.340 0.020 0.000 0.208 81 L C 2.563 179.443 176.870 0.016 0.000 1.077 81 L CA 1.694 56.520 54.840 -0.024 0.000 0.747 81 L CB -0.389 41.641 42.059 -0.048 0.000 0.896 81 L HN 0.369 nan 8.230 nan 0.000 0.432 82 K N -0.141 120.256 120.400 -0.005 0.000 2.097 82 K HA -0.165 4.167 4.320 0.020 0.000 0.206 82 K C 2.202 178.850 176.600 0.081 0.000 1.049 82 K CA 1.388 57.693 56.287 0.031 0.000 0.933 82 K CB -0.271 32.221 32.500 -0.015 0.000 0.717 82 K HN 0.299 nan 8.250 nan 0.000 0.442 83 A N 1.525 124.362 122.820 0.029 0.000 1.898 83 A HA -0.090 4.242 4.320 0.020 0.000 0.216 83 A C 2.380 180.015 177.584 0.086 0.000 1.181 83 A CA 1.762 53.816 52.037 0.029 0.000 0.620 83 A CB -0.634 18.359 19.000 -0.011 0.000 0.819 83 A HN 0.327 nan 8.150 nan 0.000 0.442 84 A N -1.240 121.625 122.820 0.075 0.000 1.898 84 A HA -0.211 4.121 4.320 0.020 0.000 0.216 84 A C 2.133 179.785 177.584 0.114 0.000 1.181 84 A CA 1.671 53.752 52.037 0.073 0.000 0.620 84 A CB -0.965 18.061 19.000 0.043 0.000 0.819 84 A HN 0.758 nan 8.150 nan 0.000 0.442 85 H N -1.983 117.121 119.070 0.056 0.000 2.456 85 H HA -0.149 4.415 4.556 0.013 0.000 0.296 85 H C 0.174 175.582 175.328 0.133 0.000 1.079 85 H CA 0.959 57.050 56.048 0.073 0.000 1.322 85 H CB -0.387 29.410 29.762 0.057 0.000 1.388 85 H HN 0.435 nan 8.280 nan 0.000 0.538 86 Y N 3.401 123.701 120.300 0.000 0.000 2.865 86 Y HA -0.118 4.434 4.550 0.002 0.000 0.338 86 Y C 0.317 176.161 175.900 -0.094 0.000 1.269 86 Y CA 0.258 58.341 58.100 -0.028 0.000 1.585 86 Y CB -0.413 38.060 38.460 0.021 0.000 1.224 86 Y HN 0.230 nan 8.280 nan 0.000 0.554 87 H N 5.916 124.611 119.070 -0.625 0.000 2.767 87 H HA 0.237 4.803 4.556 0.016 0.000 0.316 87 H C -0.462 174.380 175.328 -0.809 0.000 1.059 87 H CA 0.620 56.322 56.048 -0.577 0.000 1.461 87 H CB 1.050 30.572 29.762 -0.400 0.000 1.475 87 H HN 0.831 nan 8.280 nan 0.000 0.531 88 T N 0.000 113.991 114.554 -0.938 0.000 3.816 88 T HA 0.000 4.362 4.350 0.020 0.000 0.228 88 T CA 0.000 61.694 62.100 -0.676 0.000 1.349 88 T CB 0.000 68.672 68.868 -0.327 0.000 0.612 88 T HN 0.000 nan 8.240 nan 0.000 0.658