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 1b4a_1_C DATA FIRST_RESID 4 DATA SEQUENCE GQRHIKIREI IMSNDIETQD ELVDRLREAG FNVTQATVSR DIKEMQLVKV DATA SEQUENCE PMANGRYKYS LPSDQRFNPL QKLKRALVDV FIKLDGTGNL LVLRTLPGNA DATA SEQUENCE HAIGVLLDNL DWDEIVGTIC GDDTCLIICR TPKDAKKVSN QLLSML 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 4 G HA2 0.000 nan 3.960 nan 0.000 0.244 4 G HA3 0.000 3.961 3.960 0.002 0.000 0.244 4 G C 0.000 174.891 174.900 -0.016 0.000 0.946 4 G CA 0.000 45.072 45.100 -0.047 0.000 0.502 5 Q N 0.147 119.952 119.800 0.008 0.000 2.077 5 Q HA -0.133 4.208 4.340 0.002 0.000 0.206 5 Q C 2.545 178.533 176.000 -0.019 0.000 0.989 5 Q CA 2.064 57.905 55.803 0.063 0.000 0.853 5 Q CB -0.080 28.755 28.738 0.162 0.000 0.907 5 Q HN 0.444 nan 8.270 nan 0.000 0.418 6 R N -0.469 119.987 120.500 -0.073 0.000 2.062 6 R HA -0.146 4.195 4.340 0.002 0.000 0.231 6 R C 2.007 178.238 176.300 -0.115 0.000 1.136 6 R CA 1.630 57.589 56.100 -0.234 0.000 0.948 6 R CB -0.192 30.034 30.300 -0.123 0.000 0.845 6 R HN 0.465 nan 8.270 nan 0.000 0.430 7 H N -0.399 118.591 119.070 -0.134 0.000 2.387 7 H HA -0.108 4.449 4.556 0.001 0.000 0.299 7 H C 2.195 177.460 175.328 -0.105 0.000 1.099 7 H CA 1.400 57.383 56.048 -0.109 0.000 1.315 7 H CB 0.012 29.734 29.762 -0.066 0.000 1.380 7 H HN 0.244 nan 8.280 nan 0.000 0.513 8 I N 0.763 121.358 120.570 0.041 0.000 2.361 8 I HA -0.229 3.942 4.170 0.002 0.000 0.251 8 I C 2.439 178.531 176.117 -0.042 0.000 1.133 8 I CA 1.118 62.420 61.300 0.002 0.000 1.413 8 I CB 0.020 38.028 38.000 0.013 0.000 1.073 8 I HN 0.125 nan 8.210 nan 0.000 0.424 9 K N 1.675 122.008 120.400 -0.111 0.000 2.137 9 K HA -0.006 4.315 4.320 0.002 0.000 0.202 9 K C 1.790 178.305 176.600 -0.141 0.000 1.052 9 K CA 1.264 57.459 56.287 -0.153 0.000 0.961 9 K CB -0.250 32.041 32.500 -0.348 0.000 0.741 9 K HN 0.194 nan 8.250 nan 0.000 0.452 10 I N 0.707 121.186 120.570 -0.151 0.000 2.423 10 I HA -0.243 3.928 4.170 0.002 0.000 0.254 10 I C 1.877 177.939 176.117 -0.091 0.000 1.151 10 I CA 1.102 62.325 61.300 -0.128 0.000 1.421 10 I CB -0.097 37.820 38.000 -0.138 0.000 1.079 10 I HN 0.134 nan 8.210 nan 0.000 0.431 11 R N 0.214 120.670 120.500 -0.074 0.000 2.153 11 R HA -0.110 4.231 4.340 0.002 0.000 0.218 11 R C 2.168 178.447 176.300 -0.035 0.000 1.072 11 R CA 0.759 56.828 56.100 -0.051 0.000 0.990 11 R CB -0.141 30.135 30.300 -0.040 0.000 0.889 11 R HN 0.405 nan 8.270 nan 0.000 0.452 12 E N 0.751 120.930 120.200 -0.035 0.000 2.122 12 E HA -0.093 4.258 4.350 0.002 0.000 0.190 12 E C 1.636 178.225 176.600 -0.018 0.000 0.977 12 E CA 0.710 57.098 56.400 -0.019 0.000 0.820 12 E CB 0.153 29.847 29.700 -0.011 0.000 0.770 12 E HN 0.247 nan 8.360 nan 0.000 0.462 13 I N 0.628 121.179 120.570 -0.031 0.000 2.162 13 I HA -0.217 3.954 4.170 0.002 0.000 0.238 13 I C 2.435 178.543 176.117 -0.016 0.000 1.076 13 I CA 0.693 61.979 61.300 -0.024 0.000 1.353 13 I CB -0.127 37.849 38.000 -0.041 0.000 1.063 13 I HN 0.132 nan 8.210 nan 0.000 0.408 14 I N -0.321 120.234 120.570 -0.025 0.000 2.264 14 I HA -0.303 3.868 4.170 0.002 0.000 0.248 14 I C 2.263 178.380 176.117 -0.001 0.000 1.111 14 I CA 1.497 62.793 61.300 -0.006 0.000 1.382 14 I CB -0.044 37.943 38.000 -0.022 0.000 1.060 14 I HN 0.189 nan 8.210 nan 0.000 0.418 15 M N -1.042 118.552 119.600 -0.011 0.000 2.155 15 M HA -0.004 4.477 4.480 0.002 0.000 0.258 15 M C 2.397 178.693 176.300 -0.006 0.000 1.092 15 M CA 1.369 56.664 55.300 -0.010 0.000 1.153 15 M CB -1.196 31.397 32.600 -0.012 0.000 1.316 15 M HN -0.050 nan 8.290 nan 0.000 0.431 16 S N 0.706 116.403 115.700 -0.005 0.000 2.584 16 S HA 0.013 4.484 4.470 0.002 0.000 0.240 16 S C 0.313 174.913 174.600 0.000 0.000 0.975 16 S CA 0.339 58.538 58.200 -0.002 0.000 0.949 16 S CB -0.414 62.787 63.200 0.000 0.000 0.761 16 S HN 0.380 nan 8.310 nan 0.000 0.536 17 N N 0.406 119.107 118.700 0.002 0.000 2.525 17 N HA 0.208 4.949 4.740 0.002 0.000 0.270 17 N C -1.940 173.574 175.510 0.008 0.000 1.321 17 N CA -0.563 52.490 53.050 0.005 0.000 0.797 17 N CB 1.369 39.861 38.487 0.009 0.000 1.529 17 N HN -0.138 nan 8.380 nan 0.000 0.491 18 D N 1.076 121.480 120.400 0.007 0.000 2.845 18 D HA 0.211 4.852 4.640 0.002 0.000 0.235 18 D C 0.146 176.459 176.300 0.021 0.000 1.158 18 D CA -0.139 53.864 54.000 0.005 0.000 0.990 18 D CB -0.168 40.630 40.800 -0.004 0.000 1.094 18 D HN 0.289 nan 8.370 nan 0.000 0.486 19 I N 1.297 121.894 120.570 0.046 0.000 2.505 19 I HA 0.003 4.174 4.170 0.002 0.000 0.287 19 I C 1.362 177.551 176.117 0.120 0.000 1.104 19 I CA 0.449 61.804 61.300 0.092 0.000 1.387 19 I CB 0.301 38.371 38.000 0.116 0.000 1.404 19 I HN 0.217 nan 8.210 nan 0.000 0.528 20 E N 2.789 123.044 120.200 0.093 0.000 2.434 20 E HA 0.029 4.380 4.350 0.002 0.000 0.207 20 E C 0.496 177.144 176.600 0.080 0.000 0.929 20 E CA 0.261 56.676 56.400 0.025 0.000 1.001 20 E CB 0.834 30.535 29.700 0.001 0.000 1.016 20 E HN 0.784 nan 8.360 nan 0.000 0.502 21 T N -2.327 112.331 114.554 0.173 0.000 2.901 21 T HA 0.152 4.503 4.350 0.002 0.000 0.293 21 T C 0.725 175.545 174.700 0.199 0.000 1.084 21 T CA -0.683 61.534 62.100 0.194 0.000 1.008 21 T CB 2.241 71.165 68.868 0.093 0.000 1.170 21 T HN -0.045 nan 8.240 nan 0.000 0.509 22 Q N 0.660 120.545 119.800 0.142 0.000 2.079 22 Q HA -0.112 4.229 4.340 0.002 0.000 0.200 22 Q C 1.214 177.228 176.000 0.023 0.000 0.974 22 Q CA 2.127 57.948 55.803 0.030 0.000 0.840 22 Q CB -0.483 28.257 28.738 0.004 0.000 0.898 22 Q HN 0.756 nan 8.270 nan 0.000 0.430 23 D N 0.838 121.260 120.400 0.037 0.000 2.154 23 D HA -0.228 4.413 4.640 0.002 0.000 0.190 23 D C 1.747 178.063 176.300 0.026 0.000 1.003 23 D CA 1.941 55.958 54.000 0.027 0.000 0.849 23 D CB -0.195 40.623 40.800 0.030 0.000 0.942 23 D HN 0.524 nan 8.370 nan 0.000 0.446 24 E N 0.040 120.263 120.200 0.038 0.000 2.085 24 E HA -0.147 4.204 4.350 0.002 0.000 0.194 24 E C 2.287 178.901 176.600 0.024 0.000 0.994 24 E CA 0.318 56.739 56.400 0.035 0.000 0.801 24 E CB -0.133 29.597 29.700 0.049 0.000 0.743 24 E HN 0.260 nan 8.360 nan 0.000 0.453 25 L N 0.863 122.095 121.223 0.015 0.000 2.046 25 L HA -0.171 4.170 4.340 0.002 0.000 0.208 25 L C 2.357 179.218 176.870 -0.015 0.000 1.077 25 L CA 1.071 55.902 54.840 -0.016 0.000 0.747 25 L CB -0.156 41.863 42.059 -0.068 0.000 0.896 25 L HN 0.085 nan 8.230 nan 0.000 0.432 26 V N 0.221 120.130 119.914 -0.009 0.000 2.332 26 V HA -0.320 3.801 4.120 0.002 0.000 0.248 26 V C 1.967 178.071 176.094 0.016 0.000 1.055 26 V CA 2.183 64.484 62.300 0.001 0.000 1.038 26 V CB -0.670 31.155 31.823 0.004 0.000 0.651 26 V HN 0.479 nan 8.190 nan 0.000 0.450 27 D N -0.586 119.825 120.400 0.018 0.000 2.224 27 D HA -0.079 4.562 4.640 0.002 0.000 0.205 27 D C 2.399 178.716 176.300 0.029 0.000 0.965 27 D CA 0.644 54.658 54.000 0.023 0.000 0.852 27 D CB -0.158 40.655 40.800 0.021 0.000 0.947 27 D HN 0.311 nan 8.370 nan 0.000 0.494 28 R N 0.089 120.604 120.500 0.024 0.000 2.062 28 R HA 0.102 4.443 4.340 0.002 0.000 0.226 28 R C 2.436 178.765 176.300 0.048 0.000 1.125 28 R CA 0.309 56.426 56.100 0.029 0.000 0.966 28 R CB -0.966 29.344 30.300 0.015 0.000 0.861 28 R HN 0.274 nan 8.270 nan 0.000 0.433 29 L N 0.546 121.792 121.223 0.039 0.000 2.093 29 L HA -0.089 4.252 4.340 0.002 0.000 0.208 29 L C 2.715 179.687 176.870 0.170 0.000 1.085 29 L CA 1.302 56.188 54.840 0.075 0.000 0.755 29 L CB -0.252 41.808 42.059 0.002 0.000 0.904 29 L HN 0.105 nan 8.230 nan 0.000 0.435 30 R N -0.090 120.474 120.500 0.107 0.000 2.115 30 R HA -0.180 4.161 4.340 0.002 0.000 0.230 30 R C 2.079 178.425 176.300 0.078 0.000 1.111 30 R CA 1.410 57.567 56.100 0.095 0.000 0.976 30 R CB -0.116 30.218 30.300 0.057 0.000 0.870 30 R HN 0.466 nan 8.270 nan 0.000 0.445 31 E N 0.035 120.276 120.200 0.070 0.000 2.481 31 E HA -0.030 4.321 4.350 0.002 0.000 0.195 31 E C 1.088 177.727 176.600 0.066 0.000 1.047 31 E CA 0.734 57.166 56.400 0.052 0.000 0.867 31 E CB 0.257 29.981 29.700 0.040 0.000 0.858 31 E HN 0.278 nan 8.360 nan 0.000 0.513 32 A N 0.672 123.563 122.820 0.119 0.000 2.308 32 A HA 0.423 4.744 4.320 0.002 0.000 0.217 32 A C 1.659 179.312 177.584 0.115 0.000 1.216 32 A CA 0.464 52.597 52.037 0.160 0.000 0.864 32 A CB -0.006 19.152 19.000 0.263 0.000 0.902 32 A HN 0.510 nan 8.150 nan 0.000 0.499 33 G N -1.884 106.944 108.800 0.047 0.000 2.148 33 G HA2 -0.188 3.773 3.960 0.002 0.000 0.203 33 G HA3 -0.188 3.773 3.960 0.002 0.000 0.203 33 G C -0.212 174.522 174.900 -0.276 0.000 0.993 33 G CA -0.152 44.868 45.100 -0.132 0.000 0.661 33 G HN 0.309 nan 8.290 nan 0.000 0.518 34 F N 1.320 121.269 119.950 -0.001 0.000 2.332 34 F HA 0.501 5.029 4.527 0.002 0.000 0.368 34 F C 0.417 176.216 175.800 -0.002 0.000 1.110 34 F CA -1.327 56.672 58.000 -0.002 0.000 1.087 34 F CB 1.393 40.393 39.000 0.000 0.000 1.235 34 F HN 0.006 nan 8.300 nan 0.000 0.470 35 N N 3.828 122.595 118.700 0.112 0.000 2.399 35 N HA 0.374 5.115 4.740 0.002 0.000 0.259 35 N C -1.023 174.538 175.510 0.084 0.000 1.160 35 N CA -0.041 53.053 53.050 0.073 0.000 0.946 35 N CB 0.527 39.032 38.487 0.029 0.000 1.156 35 N HN 0.362 nan 8.380 nan 0.000 0.489 36 V N 0.205 120.163 119.914 0.074 0.000 3.040 36 V HA 0.754 4.875 4.120 0.002 0.000 0.312 36 V C 0.317 176.430 176.094 0.032 0.000 1.115 36 V CA -1.059 61.274 62.300 0.054 0.000 0.998 36 V CB 1.266 33.120 31.823 0.052 0.000 1.042 36 V HN 0.562 nan 8.190 nan 0.000 0.433 37 T N -1.213 113.355 114.554 0.022 0.000 2.944 37 T HA 0.436 4.787 4.350 0.002 0.000 0.284 37 T C 0.643 175.347 174.700 0.007 0.000 1.010 37 T CA -0.163 61.945 62.100 0.014 0.000 1.025 37 T CB 1.818 70.693 68.868 0.012 0.000 1.079 37 T HN 0.726 nan 8.240 nan 0.000 0.516 38 Q N 0.572 120.375 119.800 0.004 0.000 2.234 38 Q HA -0.009 4.333 4.340 0.002 0.000 0.206 38 Q C 2.301 178.298 176.000 -0.005 0.000 0.980 38 Q CA 1.916 57.718 55.803 -0.001 0.000 0.869 38 Q CB -0.762 27.977 28.738 0.001 0.000 0.912 38 Q HN 0.917 nan 8.270 nan 0.000 0.436 39 A N -1.188 121.631 122.820 -0.001 0.000 1.929 39 A HA -0.120 4.201 4.320 0.002 0.000 0.216 39 A C 2.212 179.795 177.584 -0.002 0.000 1.176 39 A CA 1.664 53.701 52.037 -0.001 0.000 0.628 39 A CB -0.708 18.294 19.000 0.002 0.000 0.816 39 A HN 0.379 nan 8.150 nan 0.000 0.444 40 T N -0.324 114.231 114.554 0.002 0.000 2.777 40 T HA -0.094 4.257 4.350 0.002 0.000 0.266 40 T C 1.862 176.560 174.700 -0.003 0.000 1.040 40 T CA 1.606 63.709 62.100 0.005 0.000 1.141 40 T CB -0.285 68.590 68.868 0.013 0.000 0.868 40 T HN 0.145 nan 8.240 nan 0.000 0.444 41 V N 0.978 120.883 119.914 -0.016 0.000 2.427 41 V HA -0.117 4.005 4.120 0.002 0.000 0.248 41 V C 2.642 178.700 176.094 -0.061 0.000 1.051 41 V CA 1.634 63.909 62.300 -0.042 0.000 1.048 41 V CB -0.655 31.138 31.823 -0.050 0.000 0.666 41 V HN 0.433 nan 8.190 nan 0.000 0.456 42 S N -0.711 114.963 115.700 -0.044 0.000 2.399 42 S HA -0.186 4.286 4.470 0.002 0.000 0.231 42 S C 2.168 176.746 174.600 -0.037 0.000 1.022 42 S CA 1.541 59.715 58.200 -0.045 0.000 0.983 42 S CB -0.181 63.005 63.200 -0.023 0.000 0.803 42 S HN 0.514 nan 8.310 nan 0.000 0.480 43 R N 0.392 120.879 120.500 -0.020 0.000 2.153 43 R HA 0.054 4.395 4.340 0.002 0.000 0.218 43 R C 1.659 177.955 176.300 -0.007 0.000 1.072 43 R CA 1.214 57.310 56.100 -0.007 0.000 0.990 43 R CB -0.047 30.258 30.300 0.009 0.000 0.889 43 R HN 0.320 nan 8.270 nan 0.000 0.452 44 D N 0.387 120.778 120.400 -0.014 0.000 2.117 44 D HA -0.132 4.509 4.640 0.002 0.000 0.198 44 D C 1.780 178.010 176.300 -0.118 0.000 0.982 44 D CA 1.036 55.020 54.000 -0.027 0.000 0.828 44 D CB 0.006 40.791 40.800 -0.025 0.000 0.967 44 D HN 0.230 nan 8.370 nan 0.000 0.464 45 I N 0.691 121.185 120.570 -0.126 0.000 2.208 45 I HA -0.283 3.888 4.170 0.002 0.000 0.245 45 I C 2.169 178.224 176.117 -0.104 0.000 1.097 45 I CA 1.244 62.448 61.300 -0.161 0.000 1.363 45 I CB -0.023 37.863 38.000 -0.191 0.000 1.051 45 I HN -0.039 nan 8.210 nan 0.000 0.413 46 K N 0.434 120.795 120.400 -0.065 0.000 2.062 46 K HA -0.162 4.159 4.320 0.002 0.000 0.205 46 K C 2.029 178.605 176.600 -0.040 0.000 1.051 46 K CA 1.115 57.381 56.287 -0.036 0.000 0.941 46 K CB -0.093 32.398 32.500 -0.016 0.000 0.719 46 K HN 0.200 nan 8.250 nan 0.000 0.440 47 E N 0.387 120.560 120.200 -0.045 0.000 2.085 47 E HA -0.165 4.186 4.350 0.002 0.000 0.194 47 E C 1.761 178.300 176.600 -0.101 0.000 0.994 47 E CA 1.444 57.821 56.400 -0.039 0.000 0.801 47 E CB 0.076 29.784 29.700 0.012 0.000 0.743 47 E HN 0.257 nan 8.360 nan 0.000 0.453 48 M N -0.173 119.316 119.600 -0.184 0.000 2.558 48 M HA -0.018 4.463 4.480 0.002 0.000 0.255 48 M C -0.208 176.027 176.300 -0.109 0.000 1.113 48 M CA 0.498 55.673 55.300 -0.208 0.000 1.097 48 M CB 0.316 32.735 32.600 -0.301 0.000 1.426 48 M HN -0.030 nan 8.290 nan 0.000 0.488 49 Q N 1.277 121.034 119.800 -0.072 0.000 2.452 49 Q HA -0.168 4.173 4.340 0.002 0.000 0.318 49 Q C -0.680 175.310 176.000 -0.016 0.000 1.386 49 Q CA 0.308 56.094 55.803 -0.029 0.000 0.872 49 Q CB -2.329 26.401 28.738 -0.014 0.000 1.151 49 Q HN 0.544 nan 8.270 nan 0.000 0.417 50 L N -0.587 120.625 121.223 -0.019 0.000 2.479 50 L HA 0.546 4.887 4.340 0.002 0.000 0.248 50 L C 0.704 177.618 176.870 0.075 0.000 1.205 50 L CA -0.527 54.326 54.840 0.022 0.000 0.817 50 L CB 0.632 42.702 42.059 0.019 0.000 1.162 50 L HN 0.070 nan 8.230 nan 0.000 0.486 51 V N 0.119 120.075 119.914 0.070 0.000 3.040 51 V HA 0.348 4.469 4.120 0.002 0.000 0.312 51 V C -0.548 175.480 176.094 -0.110 0.000 1.115 51 V CA -0.940 61.346 62.300 -0.025 0.000 0.998 51 V CB 2.430 34.183 31.823 -0.117 0.000 1.042 51 V HN 0.534 nan 8.190 nan 0.000 0.433 52 K N 3.362 123.608 120.400 -0.256 0.000 2.231 52 K HA 0.330 4.651 4.320 0.002 0.000 0.255 52 K C -0.603 175.758 176.600 -0.398 0.000 1.108 52 K CA -0.077 56.028 56.287 -0.303 0.000 0.997 52 K CB 0.897 33.280 32.500 -0.194 0.000 1.549 52 K HN 0.568 nan 8.250 nan 0.000 0.419 53 V N 0.929 120.556 119.914 -0.478 0.000 2.607 53 V HA 0.405 4.526 4.120 0.002 0.000 0.289 53 V C -2.209 173.447 176.094 -0.731 0.000 1.053 53 V CA -2.458 59.474 62.300 -0.614 0.000 0.996 53 V CB 0.683 32.304 31.823 -0.337 0.000 0.995 53 V HN 0.372 nan 8.190 nan 0.000 0.476 54 P HA 0.270 nan 4.420 nan 0.000 0.268 54 P C -0.456 176.618 177.300 -0.376 0.000 1.205 54 P CA -0.020 62.557 63.100 -0.872 0.000 0.771 54 P CB 0.710 32.033 31.700 -0.628 0.000 0.858 55 M N 1.705 121.150 119.600 -0.259 0.000 2.686 55 M HA 0.446 4.927 4.480 0.002 0.000 0.262 55 M C 1.793 178.042 176.300 -0.085 0.000 1.139 55 M CA -0.624 54.596 55.300 -0.134 0.000 0.928 55 M CB 0.695 33.241 32.600 -0.090 0.000 1.482 55 M HN 0.320 nan 8.290 nan 0.000 0.545 56 A N 0.550 123.339 122.820 -0.052 0.000 1.845 56 A HA -0.180 4.141 4.320 0.002 0.000 0.215 56 A C 1.543 179.117 177.584 -0.017 0.000 1.195 56 A CA 2.260 54.279 52.037 -0.030 0.000 0.616 56 A CB -1.536 17.452 19.000 -0.021 0.000 0.832 56 A HN 0.962 nan 8.150 nan 0.000 0.443 57 N N -1.439 117.254 118.700 -0.010 0.000 2.223 57 N HA 0.101 4.842 4.740 0.002 0.000 0.185 57 N C 1.171 176.693 175.510 0.020 0.000 1.016 57 N CA 1.240 54.293 53.050 0.005 0.000 0.863 57 N CB -0.129 38.362 38.487 0.007 0.000 0.983 57 N HN 0.750 nan 8.380 nan 0.000 0.429 58 G N 0.359 109.172 108.800 0.021 0.000 2.273 58 G HA2 -0.155 3.806 3.960 0.002 0.000 0.162 58 G HA3 -0.155 3.806 3.960 0.002 0.000 0.162 58 G C -0.005 174.983 174.900 0.147 0.000 1.006 58 G CA -0.604 44.539 45.100 0.071 0.000 0.704 58 G HN 0.201 nan 8.290 nan 0.000 0.487 59 R N -0.403 120.148 120.500 0.085 0.000 2.582 59 R HA 0.585 4.926 4.340 0.002 0.000 0.271 59 R C -0.678 175.692 176.300 0.117 0.000 1.078 59 R CA -0.215 55.960 56.100 0.125 0.000 1.127 59 R CB 0.464 30.790 30.300 0.044 0.000 1.038 59 R HN 0.259 nan 8.270 nan 0.000 0.500 60 Y N 1.923 122.156 120.300 -0.111 0.000 2.331 60 Y HA 0.214 4.765 4.550 0.002 0.000 0.338 60 Y C 0.270 176.019 175.900 -0.252 0.000 0.976 60 Y CA -0.616 57.375 58.100 -0.182 0.000 1.137 60 Y CB 1.399 39.734 38.460 -0.210 0.000 1.172 60 Y HN 0.470 nan 8.280 nan 0.000 0.478 61 K N 0.786 121.077 120.400 -0.182 0.000 2.583 61 K HA 0.533 4.854 4.320 0.002 0.000 0.263 61 K C -1.691 174.725 176.600 -0.307 0.000 1.038 61 K CA -0.990 55.179 56.287 -0.197 0.000 1.031 61 K CB 0.854 33.298 32.500 -0.094 0.000 1.399 61 K HN 0.351 nan 8.250 nan 0.000 0.531 62 Y N 0.695 120.963 120.300 -0.054 0.000 2.334 62 Y HA 0.317 4.868 4.550 0.002 0.000 0.336 62 Y C 0.264 176.119 175.900 -0.076 0.000 0.960 62 Y CA -0.160 57.901 58.100 -0.065 0.000 1.164 62 Y CB 1.614 40.044 38.460 -0.050 0.000 1.155 62 Y HN 0.865 nan 8.280 nan 0.000 0.478 63 S N 3.017 118.752 115.700 0.059 0.000 3.642 63 S HA 0.748 5.219 4.470 0.002 0.000 0.312 63 S C -1.370 173.230 174.600 -0.001 0.000 1.117 63 S CA -0.838 57.365 58.200 0.005 0.000 1.104 63 S CB 0.752 63.925 63.200 -0.045 0.000 1.397 63 S HN 0.392 nan 8.310 nan 0.000 0.756 64 L N 1.344 122.557 121.223 -0.017 0.000 2.334 64 L HA 0.522 4.863 4.340 0.002 0.000 0.276 64 L C -2.056 174.815 176.870 0.002 0.000 1.014 64 L CA -2.452 52.384 54.840 -0.007 0.000 0.815 64 L CB 2.056 44.111 42.059 -0.006 0.000 1.268 64 L HN 0.465 nan 8.230 nan 0.000 0.428 65 P HA -0.045 nan 4.420 nan 0.000 0.230 65 P C 1.004 178.341 177.300 0.063 0.000 1.158 65 P CA 0.611 63.751 63.100 0.066 0.000 0.769 65 P CB 0.207 31.953 31.700 0.077 0.000 0.807 66 S N -1.058 114.663 115.700 0.035 0.000 2.547 66 S HA -0.086 4.385 4.470 0.002 0.000 0.235 66 S C 0.995 175.614 174.600 0.031 0.000 0.980 66 S CA 0.490 58.708 58.200 0.029 0.000 0.941 66 S CB -0.828 62.382 63.200 0.017 0.000 0.763 66 S HN 0.149 nan 8.310 nan 0.000 0.532 67 D N 2.474 122.895 120.400 0.036 0.000 2.558 67 D HA 0.092 4.733 4.640 0.002 0.000 0.221 67 D C 1.141 177.480 176.300 0.065 0.000 1.143 67 D CA -0.147 53.874 54.000 0.036 0.000 1.010 67 D CB 0.119 40.930 40.800 0.019 0.000 1.068 67 D HN 0.349 nan 8.370 nan 0.000 0.511 68 Q N 1.449 121.275 119.800 0.044 0.000 2.388 68 Q HA -0.253 4.088 4.340 0.002 0.000 0.216 68 Q C 1.328 177.347 176.000 0.031 0.000 0.997 68 Q CA 1.045 56.867 55.803 0.033 0.000 0.923 68 Q CB -0.331 28.415 28.738 0.013 0.000 0.922 68 Q HN 0.527 nan 8.270 nan 0.000 0.435 69 R N -0.474 120.054 120.500 0.047 0.000 2.388 69 R HA 0.121 4.462 4.340 0.002 0.000 0.247 69 R C 1.305 177.661 176.300 0.093 0.000 0.931 69 R CA -0.133 55.990 56.100 0.039 0.000 1.082 69 R CB -0.256 30.056 30.300 0.020 0.000 1.135 69 R HN 0.246 nan 8.270 nan 0.000 0.525 70 F N 1.742 121.678 119.950 -0.025 0.000 2.049 70 F HA 0.088 4.616 4.527 0.001 0.000 0.288 70 F C 0.469 176.273 175.800 0.008 0.000 1.141 70 F CA 0.422 58.413 58.000 -0.015 0.000 1.165 70 F CB 0.255 39.255 39.000 0.000 0.000 1.012 70 F HN 0.060 nan 8.300 nan 0.000 0.475 71 N N 0.690 119.145 118.700 -0.409 0.000 2.626 71 N HA 0.272 5.013 4.740 0.002 0.000 0.249 71 N C -2.328 173.072 175.510 -0.184 0.000 1.021 71 N CA -2.519 50.250 53.050 -0.468 0.000 0.886 71 N CB 1.300 39.397 38.487 -0.650 0.000 1.149 71 N HN -0.011 nan 8.380 nan 0.000 0.517 72 P HA -0.030 nan 4.420 nan 0.000 0.217 72 P C 1.769 179.001 177.300 -0.114 0.000 1.154 72 P CA 0.427 63.457 63.100 -0.116 0.000 0.841 72 P CB 0.945 32.568 31.700 -0.129 0.000 0.788 73 L N -0.408 120.759 121.223 -0.094 0.000 2.017 73 L HA -0.209 4.132 4.340 0.002 0.000 0.208 73 L C 2.682 179.528 176.870 -0.040 0.000 1.073 73 L CA 1.795 56.605 54.840 -0.050 0.000 0.745 73 L CB -0.730 41.337 42.059 0.013 0.000 0.894 73 L HN 0.038 nan 8.230 nan 0.000 0.432 74 Q N -0.311 119.458 119.800 -0.051 0.000 2.096 74 Q HA -0.282 4.059 4.340 0.002 0.000 0.204 74 Q C 2.183 178.167 176.000 -0.026 0.000 0.982 74 Q CA 1.576 57.358 55.803 -0.035 0.000 0.850 74 Q CB -0.125 28.585 28.738 -0.047 0.000 0.901 74 Q HN 0.460 nan 8.270 nan 0.000 0.422 75 K N 0.601 120.980 120.400 -0.035 0.000 2.097 75 K HA -0.083 4.238 4.320 0.002 0.000 0.206 75 K C 2.135 178.720 176.600 -0.024 0.000 1.049 75 K CA 0.680 56.955 56.287 -0.020 0.000 0.933 75 K CB -0.107 32.380 32.500 -0.022 0.000 0.717 75 K HN 0.150 nan 8.250 nan 0.000 0.442 76 L N 1.158 122.353 121.223 -0.045 0.000 2.017 76 L HA -0.239 4.102 4.340 0.002 0.000 0.208 76 L C 2.508 179.367 176.870 -0.018 0.000 1.073 76 L CA 1.582 56.394 54.840 -0.047 0.000 0.745 76 L CB -0.324 41.680 42.059 -0.091 0.000 0.894 76 L HN 0.236 nan 8.230 nan 0.000 0.432 77 K N 0.009 120.401 120.400 -0.013 0.000 2.009 77 K HA -0.263 4.058 4.320 0.002 0.000 0.210 77 K C 2.196 178.793 176.600 -0.004 0.000 1.049 77 K CA 1.679 57.962 56.287 -0.007 0.000 0.929 77 K CB -0.079 32.418 32.500 -0.004 0.000 0.714 77 K HN 0.234 nan 8.250 nan 0.000 0.440 78 R N -0.239 120.261 120.500 0.000 0.000 2.091 78 R HA -0.127 4.214 4.340 0.002 0.000 0.238 78 R C 2.328 178.638 176.300 0.016 0.000 1.136 78 R CA 1.525 57.630 56.100 0.008 0.000 0.959 78 R CB -0.285 30.023 30.300 0.012 0.000 0.856 78 R HN 0.282 nan 8.270 nan 0.000 0.437 79 A N 0.759 123.589 122.820 0.016 0.000 1.873 79 A HA -0.126 4.195 4.320 0.002 0.000 0.215 79 A C 2.134 179.748 177.584 0.051 0.000 1.186 79 A CA 1.072 53.126 52.037 0.028 0.000 0.616 79 A CB -0.576 18.435 19.000 0.018 0.000 0.823 79 A HN 0.211 nan 8.150 nan 0.000 0.442 80 L N -0.397 120.857 121.223 0.052 0.000 2.012 80 L HA -0.184 4.157 4.340 0.002 0.000 0.210 80 L C 2.516 179.438 176.870 0.086 0.000 1.073 80 L CA 1.346 56.244 54.840 0.097 0.000 0.748 80 L CB -0.689 41.399 42.059 0.049 0.000 0.891 80 L HN 0.248 nan 8.230 nan 0.000 0.431 81 V N -0.130 119.797 119.914 0.021 0.000 2.568 81 V HA -0.296 3.825 4.120 0.002 0.000 0.253 81 V C 1.899 178.020 176.094 0.047 0.000 1.072 81 V CA 1.832 64.138 62.300 0.009 0.000 1.084 81 V CB -0.514 31.306 31.823 -0.005 0.000 0.676 81 V HN 0.451 nan 8.190 nan 0.000 0.469 82 D N -0.489 119.945 120.400 0.057 0.000 2.197 82 D HA -0.030 4.611 4.640 0.002 0.000 0.212 82 D C 1.929 178.273 176.300 0.074 0.000 0.963 82 D CA 1.619 55.652 54.000 0.056 0.000 0.864 82 D CB 0.084 40.909 40.800 0.042 0.000 1.009 82 D HN 0.486 nan 8.370 nan 0.000 0.479 83 V N -1.830 118.140 119.914 0.094 0.000 3.661 83 V HA 0.289 4.411 4.120 0.002 0.000 0.271 83 V C 0.687 176.853 176.094 0.121 0.000 1.315 83 V CA -0.511 61.841 62.300 0.086 0.000 1.072 83 V CB -0.821 31.037 31.823 0.058 0.000 0.830 83 V HN -0.044 nan 8.190 nan 0.000 0.443 84 F N 0.940 120.894 119.950 0.005 0.000 2.602 84 F HA 0.326 4.853 4.527 0.001 0.000 0.367 84 F C 1.006 176.810 175.800 0.007 0.000 1.126 84 F CA 1.071 59.075 58.000 0.006 0.000 1.321 84 F CB 0.667 39.672 39.000 0.008 0.000 1.094 84 F HN 0.011 nan 8.300 nan 0.000 0.594 85 I N 2.134 122.426 120.570 -0.463 0.000 3.990 85 I HA 0.151 4.322 4.170 0.002 0.000 0.275 85 I C -0.259 175.617 176.117 -0.403 0.000 1.157 85 I CA -0.212 60.943 61.300 -0.242 0.000 1.338 85 I CB 0.437 38.335 38.000 -0.170 0.000 1.588 85 I HN 0.408 nan 8.210 nan 0.000 0.441 86 K N 1.223 121.168 120.400 -0.758 0.000 2.568 86 K HA 0.524 4.845 4.320 0.002 0.000 0.273 86 K C -2.211 174.083 176.600 -0.511 0.000 0.951 86 K CA -0.593 55.413 56.287 -0.468 0.000 0.854 86 K CB 3.191 35.578 32.500 -0.188 0.000 1.424 86 K HN -0.071 nan 8.250 nan 0.000 0.427 87 L N 2.356 123.491 121.223 -0.147 0.000 2.438 87 L HA 0.554 4.895 4.340 0.002 0.000 0.270 87 L C -1.487 175.400 176.870 0.029 0.000 0.972 87 L CA -0.080 54.750 54.840 -0.016 0.000 0.831 87 L CB 1.779 43.966 42.059 0.214 0.000 1.273 87 L HN 0.739 nan 8.230 nan 0.000 0.405 88 D N 2.200 122.605 120.400 0.009 0.000 2.592 88 D HA 0.904 5.545 4.640 0.002 0.000 0.263 88 D C -0.854 175.457 176.300 0.019 0.000 1.132 88 D CA 0.320 54.329 54.000 0.015 0.000 0.996 88 D CB 2.656 43.455 40.800 -0.001 0.000 1.442 88 D HN 0.863 nan 8.370 nan 0.000 0.486 89 G N -1.005 107.806 108.800 0.018 0.000 2.466 89 G HA2 0.499 4.461 3.960 0.002 0.000 0.291 89 G HA3 0.499 4.461 3.960 0.002 0.000 0.291 89 G C -1.682 173.227 174.900 0.015 0.000 1.460 89 G CA -0.233 44.878 45.100 0.018 0.000 0.791 89 G HN 0.480 nan 8.290 nan 0.000 0.505 90 T N -1.178 113.385 114.554 0.014 0.000 3.105 90 T HA 0.667 5.018 4.350 0.002 0.000 0.321 90 T C 0.986 175.693 174.700 0.012 0.000 1.135 90 T CA 1.404 63.511 62.100 0.012 0.000 1.053 90 T CB 0.823 69.696 68.868 0.008 0.000 1.133 90 T HN 2.705 nan 8.240 nan 0.000 0.463 91 G N 5.100 113.906 108.800 0.011 0.000 2.596 91 G HA2 -0.334 3.627 3.960 0.002 0.000 0.304 91 G HA3 -0.334 3.627 3.960 0.002 0.000 0.304 91 G C 0.609 175.517 174.900 0.013 0.000 1.189 91 G CA 0.748 45.855 45.100 0.010 0.000 0.986 91 G HN 1.434 nan 8.290 nan 0.000 0.548 92 N N 1.180 119.888 118.700 0.014 0.000 2.235 92 N HA 0.241 4.982 4.740 0.002 0.000 0.209 92 N C 0.441 175.963 175.510 0.021 0.000 1.122 92 N CA 0.205 53.265 53.050 0.017 0.000 0.845 92 N CB 0.068 38.565 38.487 0.016 0.000 1.004 92 N HN 0.626 nan 8.380 nan 0.000 0.499 93 L N 0.423 121.658 121.223 0.019 0.000 2.334 93 L HA 0.525 4.866 4.340 0.002 0.000 0.276 93 L C -0.891 175.993 176.870 0.023 0.000 1.014 93 L CA -1.092 53.760 54.840 0.019 0.000 0.815 93 L CB 1.744 43.811 42.059 0.014 0.000 1.268 93 L HN -0.109 nan 8.230 nan 0.000 0.428 94 L N 2.934 124.172 121.223 0.026 0.000 2.409 94 L HA 0.535 4.876 4.340 0.002 0.000 0.272 94 L C -0.601 176.280 176.870 0.018 0.000 0.980 94 L CA -0.310 54.548 54.840 0.030 0.000 0.826 94 L CB 2.199 44.287 42.059 0.048 0.000 1.268 94 L HN 0.179 nan 8.230 nan 0.000 0.407 95 V N 5.131 125.049 119.914 0.007 0.000 2.334 95 V HA 0.458 4.580 4.120 0.002 0.000 0.281 95 V C -0.241 175.833 176.094 -0.033 0.000 1.016 95 V CA -0.569 61.724 62.300 -0.011 0.000 0.832 95 V CB 1.679 33.492 31.823 -0.016 0.000 0.999 95 V HN 0.553 nan 8.190 nan 0.000 0.439 96 L N 5.726 126.923 121.223 -0.043 0.000 2.287 96 L HA 0.664 5.005 4.340 0.002 0.000 0.287 96 L C 0.124 176.911 176.870 -0.138 0.000 1.022 96 L CA -0.516 54.267 54.840 -0.095 0.000 0.814 96 L CB 1.177 43.214 42.059 -0.037 0.000 1.217 96 L HN 0.702 nan 8.230 nan 0.000 0.420 97 R N 2.996 123.356 120.500 -0.233 0.000 2.346 97 R HA 0.636 4.977 4.340 0.002 0.000 0.311 97 R C -0.566 175.589 176.300 -0.243 0.000 0.983 97 R CA -0.142 55.840 56.100 -0.198 0.000 0.880 97 R CB 1.444 31.637 30.300 -0.177 0.000 1.100 97 R HN 0.734 nan 8.270 nan 0.000 0.453 98 T N 1.143 115.618 114.554 -0.132 0.000 2.831 98 T HA 0.418 4.769 4.350 0.002 0.000 0.287 98 T C -0.489 174.183 174.700 -0.047 0.000 1.070 98 T CA -0.941 61.107 62.100 -0.087 0.000 1.010 98 T CB 0.755 69.602 68.868 -0.034 0.000 1.264 98 T HN 0.242 nan 8.240 nan 0.000 0.532 99 L N 2.419 123.632 121.223 -0.016 0.000 2.483 99 L HA 0.340 4.681 4.340 0.002 0.000 0.275 99 L C -1.909 174.958 176.870 -0.005 0.000 1.220 99 L CA -1.659 53.178 54.840 -0.005 0.000 0.833 99 L CB -0.602 41.463 42.059 0.011 0.000 1.102 99 L HN 0.567 nan 8.230 nan 0.000 0.490 100 P HA 0.023 nan 4.420 nan 0.000 0.260 100 P C 0.618 177.920 177.300 0.003 0.000 1.172 100 P CA 0.887 63.985 63.100 -0.003 0.000 0.760 100 P CB 0.241 31.939 31.700 -0.003 0.000 0.773 101 G N 3.415 112.218 108.800 0.005 0.000 2.160 101 G HA2 -0.257 3.704 3.960 0.002 0.000 0.251 101 G HA3 -0.257 3.704 3.960 0.002 0.000 0.251 101 G C 0.680 175.594 174.900 0.024 0.000 1.008 101 G CA -0.110 44.996 45.100 0.011 0.000 0.724 101 G HN 0.612 nan 8.290 nan 0.000 0.514 102 N N -0.575 118.140 118.700 0.025 0.000 2.171 102 N HA 0.273 5.014 4.740 0.002 0.000 0.212 102 N C 2.258 177.791 175.510 0.037 0.000 1.184 102 N CA 0.687 53.757 53.050 0.033 0.000 0.888 102 N CB 0.289 38.791 38.487 0.025 0.000 1.038 102 N HN 0.497 nan 8.380 nan 0.000 0.517 103 A N 0.916 123.758 122.820 0.036 0.000 1.883 103 A HA -0.237 4.084 4.320 0.002 0.000 0.217 103 A C 2.004 179.614 177.584 0.043 0.000 1.186 103 A CA 1.657 53.711 52.037 0.029 0.000 0.624 103 A CB -0.927 18.088 19.000 0.026 0.000 0.822 103 A HN 0.338 nan 8.150 nan 0.000 0.444 104 H N -0.248 118.814 119.070 -0.013 0.000 2.319 104 H HA -0.023 4.534 4.556 0.002 0.000 0.299 104 H C 2.277 177.596 175.328 -0.016 0.000 1.092 104 H CA 2.096 58.136 56.048 -0.014 0.000 1.302 104 H CB -0.263 29.492 29.762 -0.012 0.000 1.373 104 H HN 0.430 nan 8.280 nan 0.000 0.497 105 A N 0.906 123.775 122.820 0.081 0.000 1.873 105 A HA -0.200 4.121 4.320 0.002 0.000 0.218 105 A C 2.316 179.873 177.584 -0.044 0.000 1.193 105 A CA 1.927 53.978 52.037 0.023 0.000 0.629 105 A CB -0.696 18.328 19.000 0.040 0.000 0.826 105 A HN 0.459 nan 8.150 nan 0.000 0.447 106 I N 0.025 120.573 120.570 -0.036 0.000 2.226 106 I HA -0.191 3.980 4.170 0.002 0.000 0.245 106 I C 2.699 178.757 176.117 -0.099 0.000 1.100 106 I CA 1.444 62.714 61.300 -0.050 0.000 1.374 106 I CB -2.103 35.887 38.000 -0.017 0.000 1.057 106 I HN 0.358 nan 8.210 nan 0.000 0.413 107 G N 0.669 109.391 108.800 -0.129 0.000 2.440 107 G HA2 -0.166 3.795 3.960 0.002 0.000 0.218 107 G HA3 -0.166 3.795 3.960 0.002 0.000 0.218 107 G C 1.852 176.631 174.900 -0.202 0.000 1.154 107 G CA 1.053 46.051 45.100 -0.171 0.000 0.767 107 G HN 0.291 nan 8.290 nan 0.000 0.552 108 V N 1.012 120.784 119.914 -0.237 0.000 2.295 108 V HA -0.126 3.995 4.120 0.002 0.000 0.246 108 V C 2.922 178.930 176.094 -0.143 0.000 1.049 108 V CA 1.464 63.652 62.300 -0.187 0.000 1.024 108 V CB -0.525 31.211 31.823 -0.146 0.000 0.648 108 V HN 0.342 nan 8.190 nan 0.000 0.447 109 L N -0.701 120.442 121.223 -0.133 0.000 2.012 109 L HA -0.220 4.121 4.340 0.002 0.000 0.210 109 L C 2.481 179.222 176.870 -0.215 0.000 1.073 109 L CA 1.642 56.395 54.840 -0.144 0.000 0.748 109 L CB -0.629 41.358 42.059 -0.121 0.000 0.891 109 L HN 0.296 nan 8.230 nan 0.000 0.431 110 L N -0.515 120.575 121.223 -0.222 0.000 2.042 110 L HA -0.253 4.088 4.340 0.002 0.000 0.210 110 L C 2.262 178.971 176.870 -0.269 0.000 1.076 110 L CA 1.144 55.806 54.840 -0.296 0.000 0.749 110 L CB -0.566 41.371 42.059 -0.203 0.000 0.893 110 L HN 0.281 nan 8.230 nan 0.000 0.432 111 D N 0.024 120.314 120.400 -0.184 0.000 2.117 111 D HA -0.171 4.470 4.640 0.002 0.000 0.197 111 D C 1.890 178.108 176.300 -0.137 0.000 0.987 111 D CA 1.195 55.113 54.000 -0.137 0.000 0.829 111 D CB -0.234 40.498 40.800 -0.112 0.000 0.961 111 D HN 0.389 nan 8.370 nan 0.000 0.460 112 N N -0.286 118.324 118.700 -0.149 0.000 2.396 112 N HA -0.094 4.647 4.740 0.002 0.000 0.180 112 N C 1.296 176.710 175.510 -0.159 0.000 1.028 112 N CA -0.040 52.934 53.050 -0.126 0.000 0.893 112 N CB 0.184 38.608 38.487 -0.105 0.000 0.967 112 N HN 0.041 nan 8.380 nan 0.000 0.440 113 L N 1.294 122.347 121.223 -0.283 0.000 2.201 113 L HA -0.089 4.252 4.340 0.002 0.000 0.212 113 L C 0.298 177.032 176.870 -0.227 0.000 1.105 113 L CA 1.225 55.820 54.840 -0.409 0.000 0.775 113 L CB -1.024 40.423 42.059 -1.020 0.000 0.913 113 L HN 0.176 nan 8.230 nan 0.000 0.440 114 D N -1.436 118.872 120.400 -0.152 0.000 2.697 114 D HA -0.247 4.394 4.640 0.002 0.000 0.238 114 D C -0.702 175.708 176.300 0.183 0.000 1.152 114 D CA 0.197 54.201 54.000 0.007 0.000 0.666 114 D CB -0.726 40.088 40.800 0.023 0.000 1.037 114 D HN 0.079 nan 8.370 nan 0.000 0.423 115 W N 0.699 121.992 121.300 -0.012 0.000 2.272 115 W HA 0.266 4.927 4.660 0.002 0.000 0.318 115 W C 1.487 178.001 176.519 -0.008 0.000 1.255 115 W CA -0.756 56.583 57.345 -0.010 0.000 1.200 115 W CB 0.358 29.812 29.460 -0.010 0.000 1.170 115 W HN 0.039 nan 8.180 nan 0.000 0.549 116 D N 1.553 122.066 120.400 0.188 0.000 2.149 116 D HA -0.220 4.422 4.640 0.002 0.000 0.198 116 D C 1.462 177.811 176.300 0.083 0.000 0.990 116 D CA 1.629 55.684 54.000 0.092 0.000 0.839 116 D CB -0.067 40.752 40.800 0.033 0.000 0.948 116 D HN 0.440 nan 8.370 nan 0.000 0.460 117 E N -0.183 120.072 120.200 0.091 0.000 2.268 117 E HA 0.035 4.386 4.350 0.002 0.000 0.195 117 E C 0.321 176.984 176.600 0.104 0.000 0.995 117 E CA 0.400 56.844 56.400 0.074 0.000 0.836 117 E CB 0.088 29.815 29.700 0.045 0.000 0.763 117 E HN 0.367 nan 8.360 nan 0.000 0.491 118 I N 0.903 121.563 120.570 0.149 0.000 2.307 118 I HA 0.033 4.204 4.170 0.002 0.000 0.289 118 I C 0.836 176.995 176.117 0.070 0.000 1.021 118 I CA -0.392 60.976 61.300 0.113 0.000 1.224 118 I CB 1.643 39.721 38.000 0.130 0.000 1.376 118 I HN -0.132 nan 8.210 nan 0.000 0.470 119 V N 5.566 125.509 119.914 0.047 0.000 2.453 119 V HA 0.101 4.223 4.120 0.002 0.000 0.247 119 V C 1.120 177.226 176.094 0.020 0.000 1.048 119 V CA 1.418 63.736 62.300 0.031 0.000 1.049 119 V CB -0.578 31.260 31.823 0.024 0.000 0.672 119 V HN 0.969 nan 8.190 nan 0.000 0.457 120 G N -1.002 107.807 108.800 0.016 0.000 2.349 120 G HA2 0.514 4.476 3.960 0.002 0.000 0.294 120 G HA3 0.514 4.476 3.960 0.002 0.000 0.294 120 G C -0.937 173.960 174.900 -0.005 0.000 1.380 120 G CA 0.166 45.266 45.100 0.000 0.000 0.811 120 G HN 0.297 nan 8.290 nan 0.000 0.519 121 T N -1.960 112.582 114.554 -0.020 0.000 2.933 121 T HA 0.720 5.071 4.350 0.002 0.000 0.305 121 T C -0.981 173.704 174.700 -0.025 0.000 1.092 121 T CA -0.646 61.439 62.100 -0.025 0.000 1.008 121 T CB 1.582 70.422 68.868 -0.046 0.000 1.102 121 T HN 0.822 nan 8.240 nan 0.000 0.469 122 I N 1.849 122.411 120.570 -0.014 0.000 2.418 122 I HA 0.580 4.751 4.170 0.002 0.000 0.287 122 I C -0.257 175.860 176.117 0.001 0.000 1.008 122 I CA -0.662 60.637 61.300 -0.002 0.000 1.104 122 I CB 1.593 39.596 38.000 0.005 0.000 1.264 122 I HN 0.731 nan 8.210 nan 0.000 0.438 123 C N 3.935 123.246 119.300 0.018 0.000 2.435 123 C HA 0.893 5.354 4.460 0.002 0.000 0.333 123 C C 1.143 176.169 174.990 0.060 0.000 1.202 123 C CA -0.343 58.696 59.018 0.035 0.000 1.830 123 C CB 0.924 28.685 27.740 0.036 0.000 2.326 123 C HN 1.019 nan 8.230 nan 0.000 0.507 124 G N 0.744 109.568 108.800 0.040 0.000 3.271 124 G HA2 0.296 4.257 3.960 0.002 0.000 0.174 124 G HA3 0.296 4.257 3.960 0.002 0.000 0.174 124 G C 0.332 175.252 174.900 0.033 0.000 1.385 124 G CA 0.446 45.564 45.100 0.030 0.000 0.979 124 G HN 0.664 nan 8.290 nan 0.000 0.610 125 D N -0.836 119.573 120.400 0.014 0.000 2.290 125 D HA 0.033 4.674 4.640 0.002 0.000 0.224 125 D C 1.219 177.524 176.300 0.009 0.000 0.967 125 D CA 1.440 55.447 54.000 0.010 0.000 0.893 125 D CB 0.256 41.056 40.800 -0.001 0.000 1.037 125 D HN 0.365 nan 8.370 nan 0.000 0.477 126 D N -1.509 118.889 120.400 -0.003 0.000 2.540 126 D HA 0.189 4.830 4.640 0.002 0.000 0.229 126 D C -0.632 175.651 176.300 -0.028 0.000 1.250 126 D CA -0.245 53.747 54.000 -0.014 0.000 0.817 126 D CB 0.840 41.627 40.800 -0.022 0.000 1.060 126 D HN -0.098 nan 8.370 nan 0.000 0.508 127 T N 0.111 114.654 114.554 -0.019 0.000 2.863 127 T HA 0.498 4.849 4.350 0.002 0.000 0.285 127 T C -1.234 173.456 174.700 -0.017 0.000 1.009 127 T CA -0.773 61.311 62.100 -0.027 0.000 0.989 127 T CB 2.060 70.914 68.868 -0.023 0.000 1.004 127 T HN 0.185 nan 8.240 nan 0.000 0.455 128 C N 4.515 123.801 119.300 -0.024 0.000 2.383 128 C HA 0.713 5.174 4.460 0.002 0.000 0.330 128 C C -0.767 174.215 174.990 -0.013 0.000 1.168 128 C CA -0.892 58.116 59.018 -0.017 0.000 1.374 128 C CB -0.777 26.950 27.740 -0.022 0.000 2.014 128 C HN 0.898 nan 8.230 nan 0.000 0.439 129 L N 7.614 128.832 121.223 -0.008 0.000 2.265 129 L HA 0.663 5.005 4.340 0.002 0.000 0.288 129 L C -0.516 176.354 176.870 0.001 0.000 1.058 129 L CA 0.186 55.024 54.840 -0.002 0.000 0.809 129 L CB 0.704 42.763 42.059 -0.000 0.000 1.179 129 L HN 0.637 nan 8.230 nan 0.000 0.429 130 I N 6.687 127.263 120.570 0.010 0.000 2.328 130 I HA 0.311 4.482 4.170 0.002 0.000 0.287 130 I C -0.482 175.650 176.117 0.025 0.000 1.012 130 I CA -0.276 61.036 61.300 0.019 0.000 1.195 130 I CB 1.099 39.121 38.000 0.036 0.000 1.350 130 I HN 0.511 nan 8.210 nan 0.000 0.464 131 I N 6.275 126.858 120.570 0.022 0.000 2.312 131 I HA 0.237 4.408 4.170 0.002 0.000 0.291 131 I C -0.167 175.969 176.117 0.033 0.000 1.031 131 I CA 0.046 61.360 61.300 0.023 0.000 1.293 131 I CB 0.660 38.670 38.000 0.016 0.000 1.403 131 I HN 0.547 nan 8.210 nan 0.000 0.484 132 C N 5.515 124.837 119.300 0.036 0.000 2.399 132 C HA 0.387 4.848 4.460 0.002 0.000 0.348 132 C C 2.041 177.049 174.990 0.031 0.000 1.183 132 C CA -0.765 58.279 59.018 0.043 0.000 2.023 132 C CB 1.768 29.537 27.740 0.048 0.000 2.361 132 C HN 0.806 nan 8.230 nan 0.000 0.521 133 R N 0.717 121.236 120.500 0.032 0.000 2.096 133 R HA -0.079 4.262 4.340 0.002 0.000 0.240 133 R C 0.849 177.158 176.300 0.016 0.000 1.139 133 R CA 1.881 57.994 56.100 0.022 0.000 0.952 133 R CB -0.676 29.636 30.300 0.020 0.000 0.854 133 R HN 0.950 nan 8.270 nan 0.000 0.436 134 T N -4.613 109.950 114.554 0.015 0.000 2.816 134 T HA 0.286 4.637 4.350 0.002 0.000 0.299 134 T C -2.556 172.150 174.700 0.011 0.000 1.230 134 T CA -1.736 60.370 62.100 0.010 0.000 1.007 134 T CB 2.538 71.409 68.868 0.005 0.000 1.289 134 T HN -0.283 nan 8.240 nan 0.000 0.508 135 P HA -0.002 nan 4.420 nan 0.000 0.216 135 P C 1.293 178.597 177.300 0.007 0.000 1.150 135 P CA 1.110 64.215 63.100 0.009 0.000 0.837 135 P CB 0.072 31.776 31.700 0.007 0.000 0.786 136 K N -0.540 119.861 120.400 0.002 0.000 2.097 136 K HA -0.110 4.211 4.320 0.002 0.000 0.205 136 K C 1.478 178.074 176.600 -0.007 0.000 1.050 136 K CA 1.241 57.525 56.287 -0.004 0.000 0.938 136 K CB -0.498 31.996 32.500 -0.009 0.000 0.718 136 K HN 0.210 nan 8.250 nan 0.000 0.442 137 D N 0.782 121.180 120.400 -0.002 0.000 2.224 137 D HA -0.081 4.560 4.640 0.002 0.000 0.205 137 D C 1.806 178.115 176.300 0.014 0.000 0.965 137 D CA 0.790 54.789 54.000 -0.002 0.000 0.852 137 D CB 0.043 40.847 40.800 0.007 0.000 0.947 137 D HN 0.153 nan 8.370 nan 0.000 0.494 138 A N 1.757 124.589 122.820 0.021 0.000 1.898 138 A HA -0.195 4.126 4.320 0.002 0.000 0.216 138 A C 2.128 179.730 177.584 0.031 0.000 1.181 138 A CA 1.556 53.614 52.037 0.033 0.000 0.620 138 A CB -0.451 18.567 19.000 0.029 0.000 0.819 138 A HN 0.129 nan 8.150 nan 0.000 0.442 139 K N 0.067 120.477 120.400 0.017 0.000 2.057 139 K HA -0.196 4.125 4.320 0.002 0.000 0.207 139 K C 1.939 178.542 176.600 0.004 0.000 1.049 139 K CA 1.902 58.196 56.287 0.012 0.000 0.931 139 K CB -0.279 32.223 32.500 0.004 0.000 0.714 139 K HN 0.361 nan 8.250 nan 0.000 0.440 140 K N 0.466 120.858 120.400 -0.013 0.000 2.032 140 K HA -0.103 4.218 4.320 0.002 0.000 0.209 140 K C 2.077 178.657 176.600 -0.032 0.000 1.048 140 K CA 1.627 57.889 56.287 -0.042 0.000 0.927 140 K CB -0.070 32.385 32.500 -0.076 0.000 0.712 140 K HN -0.007 nan 8.250 nan 0.000 0.441 141 V N 0.589 120.510 119.914 0.012 0.000 2.343 141 V HA -0.261 3.860 4.120 0.002 0.000 0.247 141 V C 2.355 178.516 176.094 0.112 0.000 1.051 141 V CA 2.056 64.412 62.300 0.094 0.000 1.036 141 V CB -0.520 31.398 31.823 0.159 0.000 0.654 141 V HN 0.453 nan 8.190 nan 0.000 0.451 142 S N 0.752 116.499 115.700 0.079 0.000 2.356 142 S HA -0.285 4.186 4.470 0.002 0.000 0.223 142 S C 1.783 176.420 174.600 0.061 0.000 1.032 142 S CA 2.334 60.583 58.200 0.082 0.000 1.005 142 S CB -0.771 62.468 63.200 0.066 0.000 0.867 142 S HN 0.748 nan 8.310 nan 0.000 0.449 143 N N 0.389 119.108 118.700 0.031 0.000 2.069 143 N HA -0.127 4.614 4.740 0.002 0.000 0.191 143 N C 2.161 177.677 175.510 0.010 0.000 1.031 143 N CA 1.349 54.404 53.050 0.010 0.000 0.852 143 N CB -0.210 38.271 38.487 -0.010 0.000 1.018 143 N HN 0.386 nan 8.380 nan 0.000 0.423 144 Q N 0.974 120.785 119.800 0.017 0.000 2.096 144 Q HA -0.106 4.235 4.340 0.002 0.000 0.204 144 Q C 2.242 178.296 176.000 0.090 0.000 0.982 144 Q CA 1.183 57.009 55.803 0.038 0.000 0.850 144 Q CB -0.317 28.435 28.738 0.023 0.000 0.901 144 Q HN 0.483 nan 8.270 nan 0.000 0.422 145 L N -0.126 121.164 121.223 0.112 0.000 2.027 145 L HA -0.156 4.185 4.340 0.002 0.000 0.206 145 L C 2.444 179.297 176.870 -0.029 0.000 1.074 145 L CA 0.704 55.596 54.840 0.087 0.000 0.745 145 L CB -0.439 41.703 42.059 0.138 0.000 0.898 145 L HN 0.193 nan 8.230 nan 0.000 0.433 146 L N -0.322 120.878 121.223 -0.038 0.000 2.131 146 L HA -0.166 4.176 4.340 0.002 0.000 0.210 146 L C 2.740 179.541 176.870 -0.116 0.000 1.092 146 L CA 1.398 56.163 54.840 -0.125 0.000 0.759 146 L CB -0.537 41.491 42.059 -0.051 0.000 0.903 146 L HN 0.395 nan 8.230 nan 0.000 0.435 147 S N -1.036 114.629 115.700 -0.058 0.000 2.555 147 S HA -0.125 4.346 4.470 0.002 0.000 0.230 147 S C 1.786 176.356 174.600 -0.050 0.000 0.978 147 S CA 0.539 58.712 58.200 -0.047 0.000 0.934 147 S CB -0.205 62.981 63.200 -0.024 0.000 0.766 147 S HN 0.373 nan 8.310 nan 0.000 0.533 148 M N 0.569 120.132 119.600 -0.062 0.000 2.558 148 M HA 0.341 4.822 4.480 0.002 0.000 0.255 148 M C 0.192 176.435 176.300 -0.096 0.000 1.113 148 M CA 0.421 55.688 55.300 -0.055 0.000 1.097 148 M CB -0.050 32.528 32.600 -0.036 0.000 1.426 148 M HN 0.345 nan 8.290 nan 0.000 0.488 149 L N 0.000 121.132 121.223 -0.152 0.000 2.949 149 L HA 0.000 4.341 4.340 0.002 0.000 0.249 149 L CA 0.000 54.738 54.840 -0.171 0.000 0.813 149 L CB 0.000 41.881 42.059 -0.296 0.000 0.961 149 L HN 0.000 nan 8.230 nan 0.000 0.502