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 2gv2_1_A DATA FIRST_RESID 25 DATA SEQUENCE ETLVRPKPLL LKLLKSVGAQ KDTYTMKEVL FYLGQYIMTK RLYDEKQQHI DATA SEQUENCE VYCSNDLLGD LFGVPSFSVK EHRKIYTMIY RNLVVVNQ 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 25 E HA 0.000 nan 4.350 nan 0.000 0.291 25 E C 0.000 176.636 176.600 0.060 0.000 1.382 25 E CA 0.000 56.429 56.400 0.049 0.000 0.976 25 E CB 0.000 29.724 29.700 0.039 0.000 0.812 26 T N 2.591 117.193 114.554 0.080 0.000 2.751 26 T HA 0.127 4.486 4.350 0.015 0.000 0.290 26 T C 0.084 174.844 174.700 0.100 0.000 0.919 26 T CA -0.176 61.983 62.100 0.100 0.000 1.136 26 T CB 0.057 69.015 68.868 0.149 0.000 0.875 26 T HN 0.147 nan 8.240 nan 0.000 0.532 27 L N 6.488 127.764 121.223 0.087 0.000 2.319 27 L HA 0.522 4.871 4.340 0.015 0.000 0.280 27 L C -0.013 176.918 176.870 0.101 0.000 1.099 27 L CA 0.168 55.060 54.840 0.086 0.000 0.828 27 L CB 0.548 42.643 42.059 0.060 0.000 1.150 27 L HN 0.551 nan 8.230 nan 0.000 0.442 28 V N 2.502 122.487 119.914 0.118 0.000 3.130 28 V HA 0.723 4.852 4.120 0.015 0.000 0.310 28 V C -0.677 175.503 176.094 0.145 0.000 1.158 28 V CA -1.092 61.279 62.300 0.119 0.000 1.029 28 V CB 2.326 34.206 31.823 0.094 0.000 1.057 28 V HN 0.677 nan 8.190 nan 0.000 0.436 29 R N 2.224 122.796 120.500 0.120 0.000 2.483 29 R HA 0.528 4.877 4.340 0.015 0.000 0.303 29 R C -2.942 173.415 176.300 0.096 0.000 0.987 29 R CA -1.717 54.461 56.100 0.130 0.000 0.881 29 R CB 2.490 32.844 30.300 0.090 0.000 1.177 29 R HN 0.638 nan 8.270 nan 0.000 0.451 30 P HA 0.049 nan 4.420 nan 0.000 0.271 30 P C -0.695 176.620 177.300 0.025 0.000 1.216 30 P CA -0.139 62.976 63.100 0.024 0.000 0.776 30 P CB 1.038 32.713 31.700 -0.042 0.000 0.881 31 K N 3.595 124.003 120.400 0.012 0.000 2.149 31 K HA 0.088 4.417 4.320 0.015 0.000 0.245 31 K C -1.455 175.143 176.600 -0.003 0.000 1.024 31 K CA -1.287 55.007 56.287 0.012 0.000 0.899 31 K CB -0.611 31.897 32.500 0.013 0.000 1.038 31 K HN 0.250 nan 8.250 nan 0.000 0.496 32 P HA -0.248 nan 4.420 nan 0.000 0.217 32 P C 1.191 178.474 177.300 -0.029 0.000 1.162 32 P CA 1.168 64.262 63.100 -0.010 0.000 0.901 32 P CB 0.126 31.823 31.700 -0.005 0.000 0.793 33 L N -1.359 119.845 121.223 -0.032 0.000 2.056 33 L HA -0.116 4.233 4.340 0.015 0.000 0.207 33 L C 2.184 179.000 176.870 -0.091 0.000 1.078 33 L CA 1.664 56.472 54.840 -0.054 0.000 0.749 33 L CB -1.501 40.532 42.059 -0.043 0.000 0.901 33 L HN -0.110 nan 8.230 nan 0.000 0.433 34 L N -1.191 119.981 121.223 -0.085 0.000 2.093 34 L HA -0.145 4.204 4.340 0.015 0.000 0.208 34 L C 2.259 179.042 176.870 -0.145 0.000 1.085 34 L CA 1.618 56.382 54.840 -0.127 0.000 0.755 34 L CB -0.850 41.155 42.059 -0.090 0.000 0.904 34 L HN 0.325 nan 8.230 nan 0.000 0.435 35 L N -0.019 121.146 121.223 -0.097 0.000 2.083 35 L HA -0.222 4.127 4.340 0.015 0.000 0.209 35 L C 2.579 179.389 176.870 -0.101 0.000 1.083 35 L CA 2.054 56.842 54.840 -0.088 0.000 0.752 35 L CB -0.852 41.195 42.059 -0.019 0.000 0.899 35 L HN 0.428 nan 8.230 nan 0.000 0.433 36 K N -0.573 119.774 120.400 -0.088 0.000 2.032 36 K HA -0.229 4.100 4.320 0.015 0.000 0.209 36 K C 2.247 178.779 176.600 -0.113 0.000 1.048 36 K CA 2.025 58.264 56.287 -0.080 0.000 0.927 36 K CB -0.378 32.084 32.500 -0.064 0.000 0.712 36 K HN 0.456 nan 8.250 nan 0.000 0.441 37 L N 1.230 122.344 121.223 -0.181 0.000 2.017 37 L HA -0.185 4.164 4.340 0.015 0.000 0.208 37 L C 2.218 178.959 176.870 -0.215 0.000 1.073 37 L CA 1.193 55.868 54.840 -0.275 0.000 0.745 37 L CB -0.206 41.553 42.059 -0.499 0.000 0.894 37 L HN 0.260 nan 8.230 nan 0.000 0.432 38 L N -0.348 120.729 121.223 -0.244 0.000 2.012 38 L HA -0.231 4.119 4.340 0.015 0.000 0.210 38 L C 2.765 179.444 176.870 -0.318 0.000 1.073 38 L CA 1.150 55.799 54.840 -0.318 0.000 0.748 38 L CB -0.836 40.951 42.059 -0.454 0.000 0.891 38 L HN 0.245 nan 8.230 nan 0.000 0.431 39 K N 0.354 120.632 120.400 -0.203 0.000 2.097 39 K HA -0.131 4.198 4.320 0.015 0.000 0.206 39 K C 2.296 178.852 176.600 -0.073 0.000 1.049 39 K CA 1.691 57.900 56.287 -0.130 0.000 0.933 39 K CB -0.583 31.877 32.500 -0.067 0.000 0.717 39 K HN 0.442 nan 8.250 nan 0.000 0.442 40 S N 0.814 116.489 115.700 -0.042 0.000 2.469 40 S HA -0.082 4.397 4.470 0.015 0.000 0.238 40 S C 1.602 176.232 174.600 0.048 0.000 0.998 40 S CA 1.075 59.288 58.200 0.022 0.000 0.957 40 S CB -0.447 62.797 63.200 0.074 0.000 0.764 40 S HN 0.104 nan 8.310 nan 0.000 0.514 41 V N -3.274 116.662 119.914 0.036 0.000 3.085 41 V HA 0.817 4.946 4.120 0.015 0.000 0.345 41 V C 1.201 177.366 176.094 0.120 0.000 1.397 41 V CA -0.133 62.221 62.300 0.091 0.000 1.165 41 V CB -0.699 31.218 31.823 0.156 0.000 1.153 41 V HN 0.627 nan 8.190 nan 0.000 0.495 42 G N -0.019 108.801 108.800 0.035 0.000 2.278 42 G HA2 -0.031 3.938 3.960 0.015 0.000 0.210 42 G HA3 -0.031 3.938 3.960 0.015 0.000 0.210 42 G C 0.588 175.481 174.900 -0.012 0.000 1.000 42 G CA -0.006 45.147 45.100 0.089 0.000 0.635 42 G HN 1.638 nan 8.290 nan 0.000 0.495 43 A N 0.301 122.877 122.820 -0.407 0.000 2.531 43 A HA 0.538 4.867 4.320 0.015 0.000 0.236 43 A C 1.208 178.757 177.584 -0.059 0.000 1.062 43 A CA 1.355 53.126 52.037 -0.443 0.000 0.760 43 A CB 0.274 18.808 19.000 -0.778 0.000 0.995 43 A HN 0.375 nan 8.150 nan 0.000 0.501 44 Q N 0.724 120.560 119.800 0.060 0.000 2.211 44 Q HA 0.128 4.477 4.340 0.015 0.000 0.242 44 Q C 0.013 176.020 176.000 0.012 0.000 0.825 44 Q CA 0.537 56.362 55.803 0.038 0.000 0.951 44 Q CB 0.437 29.198 28.738 0.039 0.000 1.130 44 Q HN 0.803 nan 8.270 nan 0.000 0.496 45 K N 1.009 121.395 120.400 -0.023 0.000 2.416 45 K HA 0.142 4.471 4.320 0.015 0.000 0.244 45 K C 0.285 176.812 176.600 -0.121 0.000 1.044 45 K CA 0.163 56.319 56.287 -0.220 0.000 0.972 45 K CB 0.626 32.772 32.500 -0.590 0.000 1.286 45 K HN -0.085 nan 8.250 nan 0.000 0.500 46 D N -2.082 118.212 120.400 -0.175 0.000 2.498 46 D HA 0.044 4.693 4.640 0.015 0.000 0.223 46 D C -0.492 175.821 176.300 0.021 0.000 1.125 46 D CA -0.045 53.972 54.000 0.029 0.000 0.835 46 D CB 0.626 41.435 40.800 0.015 0.000 1.086 46 D HN 0.190 nan 8.370 nan 0.000 0.510 47 T N 0.029 114.442 114.554 -0.235 0.000 2.812 47 T HA 0.524 4.883 4.350 0.015 0.000 0.282 47 T C -1.398 173.112 174.700 -0.317 0.000 0.990 47 T CA -0.457 61.575 62.100 -0.114 0.000 0.960 47 T CB 1.143 69.966 68.868 -0.075 0.000 0.948 47 T HN -0.027 nan 8.240 nan 0.000 0.438 48 Y N 0.353 120.681 120.300 0.046 0.000 2.669 48 Y HA 0.635 5.200 4.550 0.026 0.000 0.335 48 Y C 0.858 176.791 175.900 0.054 0.000 1.116 48 Y CA -1.264 56.874 58.100 0.065 0.000 1.081 48 Y CB 1.164 39.681 38.460 0.096 0.000 1.297 48 Y HN 0.646 nan 8.280 nan 0.000 0.484 49 T N -2.184 112.517 114.554 0.245 0.000 2.934 49 T HA 0.281 4.640 4.350 0.015 0.000 0.283 49 T C 0.834 175.620 174.700 0.143 0.000 1.005 49 T CA -0.767 61.422 62.100 0.148 0.000 1.041 49 T CB 1.138 70.069 68.868 0.105 0.000 1.042 49 T HN 0.719 nan 8.240 nan 0.000 0.505 50 M N 0.973 120.632 119.600 0.099 0.000 2.202 50 M HA 0.022 4.511 4.480 0.015 0.000 0.262 50 M C 1.972 178.315 176.300 0.072 0.000 1.063 50 M CA 1.727 57.065 55.300 0.062 0.000 1.097 50 M CB -0.910 31.740 32.600 0.082 0.000 1.382 50 M HN 0.716 nan 8.290 nan 0.000 0.413 51 K N -0.265 120.187 120.400 0.086 0.000 2.097 51 K HA -0.177 4.152 4.320 0.015 0.000 0.206 51 K C 1.938 178.591 176.600 0.088 0.000 1.049 51 K CA 1.860 58.192 56.287 0.075 0.000 0.933 51 K CB -0.235 32.296 32.500 0.052 0.000 0.717 51 K HN 0.551 nan 8.250 nan 0.000 0.442 52 E N 0.297 120.570 120.200 0.121 0.000 2.072 52 E HA -0.140 4.219 4.350 0.015 0.000 0.191 52 E C 2.055 178.774 176.600 0.199 0.000 0.985 52 E CA 0.999 57.505 56.400 0.177 0.000 0.801 52 E CB 0.039 29.951 29.700 0.355 0.000 0.750 52 E HN 0.022 nan 8.360 nan 0.000 0.452 53 V N 1.624 121.604 119.914 0.112 0.000 2.295 53 V HA -0.263 3.866 4.120 0.015 0.000 0.246 53 V C 2.323 178.433 176.094 0.026 0.000 1.049 53 V CA 1.501 63.806 62.300 0.008 0.000 1.024 53 V CB -0.427 31.353 31.823 -0.071 0.000 0.648 53 V HN 0.267 nan 8.190 nan 0.000 0.447 54 L N -1.231 120.002 121.223 0.016 0.000 2.046 54 L HA -0.186 4.163 4.340 0.015 0.000 0.208 54 L C 2.380 179.265 176.870 0.025 0.000 1.077 54 L CA 1.817 56.652 54.840 -0.008 0.000 0.747 54 L CB -0.616 41.428 42.059 -0.025 0.000 0.896 54 L HN 0.393 nan 8.230 nan 0.000 0.432 55 F N 0.032 119.926 119.950 -0.094 0.000 2.069 55 F HA -0.298 4.237 4.527 0.012 0.000 0.298 55 F C 2.336 178.051 175.800 -0.142 0.000 1.113 55 F CA 1.618 59.521 58.000 -0.162 0.000 1.214 55 F CB -0.501 38.321 39.000 -0.297 0.000 0.978 55 F HN -0.055 nan 8.300 nan 0.000 0.474 56 Y N -0.259 119.972 120.300 -0.115 0.000 2.224 56 Y HA -0.181 4.371 4.550 0.004 0.000 0.289 56 Y C 2.325 178.121 175.900 -0.174 0.000 1.146 56 Y CA 1.010 58.983 58.100 -0.211 0.000 1.182 56 Y CB -0.976 37.437 38.460 -0.079 0.000 0.983 56 Y HN 0.085 nan 8.280 nan 0.000 0.524 57 L N -0.396 120.841 121.223 0.023 0.000 2.046 57 L HA -0.129 4.220 4.340 0.015 0.000 0.208 57 L C 2.528 179.417 176.870 0.032 0.000 1.077 57 L CA 2.033 56.879 54.840 0.010 0.000 0.747 57 L CB -1.614 40.445 42.059 -0.000 0.000 0.896 57 L HN 0.288 nan 8.230 nan 0.000 0.432 58 G N -1.664 107.104 108.800 -0.053 0.000 2.418 58 G HA2 -0.260 3.709 3.960 0.015 0.000 0.217 58 G HA3 -0.260 3.709 3.960 0.015 0.000 0.217 58 G C 1.418 176.258 174.900 -0.100 0.000 1.158 58 G CA 0.262 45.322 45.100 -0.067 0.000 0.771 58 G HN 0.351 nan 8.290 nan 0.000 0.545 59 Q N -0.577 119.083 119.800 -0.233 0.000 2.167 59 Q HA -0.077 4.272 4.340 0.015 0.000 0.202 59 Q C 2.085 178.064 176.000 -0.035 0.000 0.970 59 Q CA 0.870 56.555 55.803 -0.197 0.000 0.855 59 Q CB -0.508 28.022 28.738 -0.347 0.000 0.911 59 Q HN 0.698 nan 8.270 nan 0.000 0.438 60 Y N 0.914 121.162 120.300 -0.086 0.000 2.163 60 Y HA -0.166 4.394 4.550 0.017 0.000 0.288 60 Y C 2.072 177.952 175.900 -0.033 0.000 1.136 60 Y CA 1.296 59.363 58.100 -0.055 0.000 1.147 60 Y CB -0.280 38.139 38.460 -0.068 0.000 0.987 60 Y HN -0.009 nan 8.280 nan 0.000 0.509 61 I N -0.264 120.355 120.570 0.082 0.000 2.208 61 I HA -0.392 3.787 4.170 0.015 0.000 0.245 61 I C 2.447 178.587 176.117 0.039 0.000 1.097 61 I CA 1.692 63.022 61.300 0.049 0.000 1.363 61 I CB -0.373 37.710 38.000 0.139 0.000 1.051 61 I HN 0.348 nan 8.210 nan 0.000 0.413 62 M N -0.380 119.259 119.600 0.066 0.000 2.099 62 M HA -0.160 4.329 4.480 0.015 0.000 0.262 62 M C 2.413 178.722 176.300 0.015 0.000 1.067 62 M CA 1.849 57.234 55.300 0.142 0.000 1.124 62 M CB -0.787 31.855 32.600 0.070 0.000 1.353 62 M HN 0.214 nan 8.290 nan 0.000 0.410 63 T N 0.806 115.314 114.554 -0.078 0.000 2.720 63 T HA -0.109 4.250 4.350 0.015 0.000 0.268 63 T C 1.750 176.338 174.700 -0.186 0.000 1.037 63 T CA 1.086 63.115 62.100 -0.118 0.000 1.144 63 T CB -0.126 68.663 68.868 -0.131 0.000 0.864 63 T HN 0.257 nan 8.240 nan 0.000 0.444 64 K N 0.516 120.737 120.400 -0.299 0.000 2.459 64 K HA 0.137 4.466 4.320 0.015 0.000 0.193 64 K C 0.281 176.733 176.600 -0.246 0.000 1.030 64 K CA 0.070 56.167 56.287 -0.318 0.000 1.026 64 K CB 0.211 32.408 32.500 -0.504 0.000 0.809 64 K HN 0.166 nan 8.250 nan 0.000 0.504 65 R N 0.580 120.933 120.500 -0.245 0.000 3.267 65 R HA -0.161 4.188 4.340 0.015 0.000 0.254 65 R C 0.633 176.686 176.300 -0.412 0.000 0.993 65 R CA 0.301 56.151 56.100 -0.416 0.000 0.670 65 R CB -2.666 27.431 30.300 -0.339 0.000 1.125 65 R HN 0.270 nan 8.270 nan 0.000 0.434 66 L N -0.190 120.875 121.223 -0.263 0.000 2.558 66 L HA 0.023 4.372 4.340 0.015 0.000 0.225 66 L C 1.135 177.971 176.870 -0.057 0.000 1.128 66 L CA 0.236 55.007 54.840 -0.116 0.000 0.868 66 L CB -0.258 41.774 42.059 -0.046 0.000 1.006 66 L HN 0.243 nan 8.230 nan 0.000 0.454 67 Y N -1.152 119.123 120.300 -0.041 0.000 2.300 67 Y HA 0.421 4.980 4.550 0.014 0.000 0.328 67 Y C 0.076 175.990 175.900 0.023 0.000 1.270 67 Y CA -2.117 55.931 58.100 -0.087 0.000 1.352 67 Y CB -0.017 38.382 38.460 -0.101 0.000 1.286 67 Y HN -0.102 nan 8.280 nan 0.000 0.536 68 D N 1.219 121.729 120.400 0.184 0.000 2.389 68 D HA 0.061 4.710 4.640 0.015 0.000 0.247 68 D C 0.479 176.909 176.300 0.216 0.000 1.128 68 D CA 0.010 54.156 54.000 0.243 0.000 0.884 68 D CB 0.991 41.867 40.800 0.126 0.000 1.194 68 D HN 0.761 nan 8.370 nan 0.000 0.441 69 E N 2.015 122.296 120.200 0.135 0.000 2.072 69 E HA -0.180 4.179 4.350 0.015 0.000 0.191 69 E C 1.476 178.134 176.600 0.098 0.000 0.985 69 E CA 1.081 57.559 56.400 0.130 0.000 0.801 69 E CB 0.190 29.921 29.700 0.052 0.000 0.750 69 E HN 0.460 nan 8.360 nan 0.000 0.452 70 K N 0.035 120.470 120.400 0.059 0.000 2.044 70 K HA 0.021 4.350 4.320 0.015 0.000 0.204 70 K C 0.745 177.355 176.600 0.017 0.000 1.049 70 K CA 0.684 56.992 56.287 0.035 0.000 0.945 70 K CB 0.305 32.821 32.500 0.027 0.000 0.724 70 K HN -0.055 nan 8.250 nan 0.000 0.440 71 Q N 1.254 121.036 119.800 -0.030 0.000 2.607 71 Q HA 0.141 4.490 4.340 0.015 0.000 0.247 71 Q C -0.262 175.594 176.000 -0.240 0.000 1.033 71 Q CA 0.072 55.800 55.803 -0.125 0.000 0.769 71 Q CB 1.700 30.313 28.738 -0.208 0.000 1.169 71 Q HN 0.254 nan 8.270 nan 0.000 0.508 72 Q N 0.033 119.777 119.800 -0.092 0.000 2.561 72 Q HA -0.163 4.186 4.340 0.015 0.000 0.217 72 Q C 0.789 176.719 176.000 -0.116 0.000 0.980 72 Q CA 0.997 56.748 55.803 -0.087 0.000 0.927 72 Q CB -0.046 28.592 28.738 -0.167 0.000 0.980 72 Q HN 0.640 nan 8.270 nan 0.000 0.525 73 H N -2.172 116.868 119.070 -0.049 0.000 2.548 73 H HA 0.148 4.712 4.556 0.014 0.000 0.265 73 H C 0.297 175.558 175.328 -0.112 0.000 0.969 73 H CA -0.280 55.737 56.048 -0.051 0.000 1.155 73 H CB 0.283 30.040 29.762 -0.007 0.000 1.394 73 H HN -0.007 nan 8.280 nan 0.000 0.570 74 I N 2.552 122.829 120.570 -0.487 0.000 2.371 74 I HA 0.162 4.341 4.170 0.015 0.000 0.290 74 I C -0.258 175.492 176.117 -0.613 0.000 1.028 74 I CA -0.696 60.294 61.300 -0.517 0.000 1.345 74 I CB 1.368 39.029 38.000 -0.565 0.000 1.407 74 I HN 0.064 nan 8.210 nan 0.000 0.501 75 V N 8.042 127.464 119.914 -0.820 0.000 2.448 75 V HA 0.353 4.482 4.120 0.015 0.000 0.295 75 V C -0.828 174.798 176.094 -0.780 0.000 1.025 75 V CA -0.736 61.075 62.300 -0.814 0.000 0.859 75 V CB 1.645 32.795 31.823 -1.122 0.000 0.988 75 V HN 0.418 nan 8.190 nan 0.000 0.431 76 Y N 3.162 123.342 120.300 -0.200 0.000 2.342 76 Y HA 0.426 4.985 4.550 0.016 0.000 0.338 76 Y C 0.936 176.804 175.900 -0.053 0.000 0.965 76 Y CA -0.832 57.205 58.100 -0.105 0.000 1.159 76 Y CB 1.255 39.661 38.460 -0.090 0.000 1.157 76 Y HN 0.792 nan 8.280 nan 0.000 0.486 77 C N -1.258 118.124 119.300 0.135 0.000 3.240 77 C HA 0.334 4.803 4.460 0.015 0.000 0.271 77 C C 0.506 175.564 174.990 0.113 0.000 1.534 77 C CA -0.875 58.220 59.018 0.127 0.000 1.796 77 C CB -1.663 26.176 27.740 0.165 0.000 2.892 77 C HN 0.749 nan 8.230 nan 0.000 0.566 78 S N 1.614 117.382 115.700 0.112 0.000 2.562 78 S HA 0.272 4.751 4.470 0.015 0.000 0.281 78 S C 0.824 175.457 174.600 0.054 0.000 1.333 78 S CA 0.453 58.703 58.200 0.083 0.000 1.052 78 S CB 0.311 63.557 63.200 0.076 0.000 0.884 78 S HN 0.724 nan 8.310 nan 0.000 0.506 79 N N 0.532 119.258 118.700 0.044 0.000 2.800 79 N HA -0.197 4.552 4.740 0.015 0.000 0.250 79 N C -0.854 174.675 175.510 0.031 0.000 1.078 79 N CA 1.423 54.490 53.050 0.029 0.000 0.804 79 N CB -1.059 37.437 38.487 0.015 0.000 1.135 79 N HN 0.963 nan 8.380 nan 0.000 0.565 80 D N -0.183 120.245 120.400 0.046 0.000 2.490 80 D HA 0.174 4.823 4.640 0.015 0.000 0.232 80 D C 1.399 177.730 176.300 0.051 0.000 1.053 80 D CA -0.609 53.427 54.000 0.060 0.000 0.914 80 D CB 1.539 42.390 40.800 0.084 0.000 1.431 80 D HN -0.028 nan 8.370 nan 0.000 0.483 81 L N 3.518 124.776 121.223 0.059 0.000 2.043 81 L HA -0.167 4.182 4.340 0.015 0.000 0.212 81 L C 2.097 178.913 176.870 -0.089 0.000 1.075 81 L CA 1.740 56.573 54.840 -0.012 0.000 0.752 81 L CB -0.833 41.209 42.059 -0.028 0.000 0.891 81 L HN 0.574 nan 8.230 nan 0.000 0.432 82 L N -0.110 121.055 121.223 -0.097 0.000 2.127 82 L HA -0.039 4.310 4.340 0.015 0.000 0.211 82 L C 2.286 179.055 176.870 -0.169 0.000 1.089 82 L CA 1.990 56.673 54.840 -0.262 0.000 0.757 82 L CB -1.330 40.635 42.059 -0.157 0.000 0.899 82 L HN 0.346 nan 8.230 nan 0.000 0.434 83 G N -1.442 107.355 108.800 -0.006 0.000 2.408 83 G HA2 -0.229 3.740 3.960 0.015 0.000 0.217 83 G HA3 -0.229 3.740 3.960 0.015 0.000 0.217 83 G C 1.231 176.171 174.900 0.066 0.000 1.150 83 G CA 0.739 45.882 45.100 0.072 0.000 0.776 83 G HN 0.397 nan 8.290 nan 0.000 0.542 84 D N 0.419 120.834 120.400 0.026 0.000 2.144 84 D HA -0.020 4.629 4.640 0.015 0.000 0.200 84 D C 2.617 178.940 176.300 0.037 0.000 0.978 84 D CA 0.353 54.370 54.000 0.028 0.000 0.833 84 D CB -0.133 40.671 40.800 0.007 0.000 0.961 84 D HN 0.288 nan 8.370 nan 0.000 0.470 85 L N -0.455 120.772 121.223 0.007 0.000 2.072 85 L HA -0.107 4.242 4.340 0.015 0.000 0.205 85 L C 2.091 179.116 176.870 0.258 0.000 1.079 85 L CA 0.739 55.611 54.840 0.053 0.000 0.752 85 L CB -0.193 41.821 42.059 -0.075 0.000 0.906 85 L HN -0.024 nan 8.230 nan 0.000 0.436 86 F N -0.018 119.905 119.950 -0.044 0.000 2.569 86 F HA 0.197 4.731 4.527 0.011 0.000 0.295 86 F C 1.943 177.725 175.800 -0.030 0.000 1.115 86 F CA 0.536 58.496 58.000 -0.067 0.000 1.450 86 F CB -0.918 38.017 39.000 -0.110 0.000 1.107 86 F HN 0.207 nan 8.300 nan 0.000 0.563 87 G N 0.780 109.693 108.800 0.189 0.000 2.147 87 G HA2 -0.152 3.817 3.960 0.015 0.000 0.244 87 G HA3 -0.152 3.817 3.960 0.015 0.000 0.244 87 G C -0.019 174.951 174.900 0.117 0.000 1.005 87 G CA 0.361 45.530 45.100 0.114 0.000 0.713 87 G HN 0.613 nan 8.290 nan 0.000 0.515 88 V N -3.913 116.102 119.914 0.169 0.000 3.078 88 V HA 0.919 5.048 4.120 0.015 0.000 0.311 88 V C -1.437 174.773 176.094 0.193 0.000 1.138 88 V CA -1.276 61.127 62.300 0.172 0.000 1.007 88 V CB 2.114 34.059 31.823 0.204 0.000 1.045 88 V HN -0.020 nan 8.190 nan 0.000 0.432 89 P HA 0.163 nan 4.420 nan 0.000 0.239 89 P C 0.343 177.748 177.300 0.175 0.000 1.188 89 P CA 0.983 64.174 63.100 0.151 0.000 0.794 89 P CB 0.577 32.347 31.700 0.116 0.000 0.937 90 S N -0.492 115.325 115.700 0.196 0.000 2.595 90 S HA 0.683 5.162 4.470 0.015 0.000 0.270 90 S C -1.268 173.468 174.600 0.227 0.000 1.145 90 S CA -0.818 57.447 58.200 0.109 0.000 0.825 90 S CB 1.092 64.311 63.200 0.032 0.000 1.107 90 S HN 0.125 nan 8.310 nan 0.000 0.461 91 F N -1.598 118.349 119.950 -0.005 0.000 2.770 91 F HA 0.841 5.378 4.527 0.017 0.000 0.313 91 F C -0.980 174.829 175.800 0.016 0.000 1.154 91 F CA -0.608 57.410 58.000 0.031 0.000 0.923 91 F CB 1.033 40.085 39.000 0.087 0.000 1.301 91 F HN 0.806 nan 8.300 nan 0.000 0.449 92 S N 0.512 116.383 115.700 0.285 0.000 2.501 92 S HA 0.560 5.039 4.470 0.015 0.000 0.301 92 S C 0.371 175.203 174.600 0.385 0.000 1.096 92 S CA -0.454 57.887 58.200 0.234 0.000 1.063 92 S CB 1.701 65.062 63.200 0.269 0.000 1.042 92 S HN 0.759 nan 8.310 nan 0.000 0.494 93 V N 5.746 125.850 119.914 0.316 0.000 2.867 93 V HA -0.118 4.011 4.120 0.015 0.000 0.260 93 V C 2.170 178.462 176.094 0.330 0.000 1.099 93 V CA 1.673 64.163 62.300 0.317 0.000 1.122 93 V CB -0.694 31.259 31.823 0.218 0.000 0.708 93 V HN 0.818 nan 8.190 nan 0.000 0.490 94 K N 0.198 120.737 120.400 0.232 0.000 2.283 94 K HA -0.092 4.237 4.320 0.015 0.000 0.202 94 K C 0.829 177.516 176.600 0.146 0.000 1.048 94 K CA 0.675 57.031 56.287 0.116 0.000 0.948 94 K CB -0.062 32.395 32.500 -0.071 0.000 0.742 94 K HN 0.577 nan 8.250 nan 0.000 0.458 95 E N 1.133 121.470 120.200 0.229 0.000 2.148 95 E HA -0.013 4.346 4.350 0.015 0.000 0.308 95 E C 0.128 176.879 176.600 0.252 0.000 1.278 95 E CA -0.276 56.232 56.400 0.181 0.000 1.368 95 E CB 0.190 29.982 29.700 0.153 0.000 1.229 95 E HN 0.233 nan 8.360 nan 0.000 0.494 96 H N 1.100 120.218 119.070 0.079 0.000 2.265 96 H HA -0.185 4.381 4.556 0.017 0.000 0.295 96 H C 2.092 177.537 175.328 0.195 0.000 1.084 96 H CA 1.649 57.780 56.048 0.138 0.000 1.261 96 H CB -0.059 29.803 29.762 0.167 0.000 1.360 96 H HN 0.273 nan 8.280 nan 0.000 0.487 97 R N 0.936 121.598 120.500 0.270 0.000 2.081 97 R HA -0.141 4.208 4.340 0.015 0.000 0.235 97 R C 2.288 178.654 176.300 0.111 0.000 1.131 97 R CA 1.755 57.967 56.100 0.187 0.000 0.960 97 R CB -0.043 30.311 30.300 0.092 0.000 0.856 97 R HN 0.252 nan 8.270 nan 0.000 0.436 98 K N 0.382 120.808 120.400 0.043 0.000 2.057 98 K HA -0.132 4.197 4.320 0.015 0.000 0.207 98 K C 2.025 178.505 176.600 -0.200 0.000 1.049 98 K CA 1.694 57.945 56.287 -0.059 0.000 0.931 98 K CB -0.092 32.378 32.500 -0.050 0.000 0.714 98 K HN 0.226 nan 8.250 nan 0.000 0.440 99 I N 0.035 120.474 120.570 -0.217 0.000 2.179 99 I HA -0.295 3.884 4.170 0.015 0.000 0.242 99 I C 1.923 177.790 176.117 -0.417 0.000 1.088 99 I CA 1.386 62.407 61.300 -0.465 0.000 1.357 99 I CB -0.344 37.434 38.000 -0.370 0.000 1.051 99 I HN 0.203 nan 8.210 nan 0.000 0.409 100 Y N 0.987 121.206 120.300 -0.135 0.000 2.224 100 Y HA -0.255 4.300 4.550 0.008 0.000 0.289 100 Y C 2.861 178.798 175.900 0.062 0.000 1.146 100 Y CA 1.865 59.955 58.100 -0.015 0.000 1.182 100 Y CB -0.714 37.820 38.460 0.124 0.000 0.983 100 Y HN 0.143 nan 8.280 nan 0.000 0.524 101 T N -0.043 114.581 114.554 0.116 0.000 2.777 101 T HA -0.211 4.148 4.350 0.015 0.000 0.266 101 T C 1.887 176.538 174.700 -0.081 0.000 1.040 101 T CA 1.627 63.757 62.100 0.050 0.000 1.141 101 T CB -0.311 68.548 68.868 -0.014 0.000 0.868 101 T HN 0.306 nan 8.240 nan 0.000 0.444 102 M N 0.174 119.577 119.600 -0.327 0.000 2.229 102 M HA 0.047 4.536 4.480 0.015 0.000 0.264 102 M C 2.134 178.161 176.300 -0.455 0.000 1.063 102 M CA 1.402 56.369 55.300 -0.554 0.000 1.114 102 M CB -0.517 31.339 32.600 -1.239 0.000 1.387 102 M HN 0.229 nan 8.290 nan 0.000 0.420 103 I N -1.312 119.016 120.570 -0.404 0.000 2.233 103 I HA -0.255 3.924 4.170 0.015 0.000 0.243 103 I C 2.035 178.092 176.117 -0.100 0.000 1.093 103 I CA 1.399 62.585 61.300 -0.190 0.000 1.380 103 I CB -0.418 37.420 38.000 -0.269 0.000 1.067 103 I HN 0.160 nan 8.210 nan 0.000 0.413 104 Y N 0.684 120.962 120.300 -0.036 0.000 2.333 104 Y HA -0.263 4.292 4.550 0.009 0.000 0.290 104 Y C 2.633 178.530 175.900 -0.007 0.000 1.144 104 Y CA 1.121 59.223 58.100 0.003 0.000 1.228 104 Y CB -0.266 38.205 38.460 0.017 0.000 0.985 104 Y HN 0.075 nan 8.280 nan 0.000 0.542 105 R N 1.154 121.721 120.500 0.111 0.000 2.152 105 R HA -0.134 4.215 4.340 0.015 0.000 0.232 105 R C 0.415 176.749 176.300 0.057 0.000 1.117 105 R CA 1.793 57.931 56.100 0.064 0.000 0.981 105 R CB -0.457 29.856 30.300 0.022 0.000 0.870 105 R HN 0.284 nan 8.270 nan 0.000 0.451 106 N N -0.888 117.842 118.700 0.050 0.000 2.273 106 N HA 0.262 5.011 4.740 0.015 0.000 0.231 106 N C -1.104 174.422 175.510 0.025 0.000 1.134 106 N CA -0.057 53.015 53.050 0.036 0.000 0.856 106 N CB 0.690 39.200 38.487 0.038 0.000 1.068 106 N HN 0.061 nan 8.380 nan 0.000 0.510 107 L N -0.333 120.920 121.223 0.049 0.000 2.359 107 L HA 0.680 5.029 4.340 0.015 0.000 0.256 107 L C -0.822 176.105 176.870 0.096 0.000 1.026 107 L CA -1.443 53.431 54.840 0.055 0.000 0.828 107 L CB 2.042 44.114 42.059 0.022 0.000 1.406 107 L HN -0.187 nan 8.230 nan 0.000 0.413 108 V N -0.941 119.028 119.914 0.091 0.000 2.656 108 V HA 0.624 4.753 4.120 0.015 0.000 0.307 108 V C -0.511 175.647 176.094 0.108 0.000 1.051 108 V CA -0.743 61.612 62.300 0.093 0.000 0.893 108 V CB 1.777 33.638 31.823 0.064 0.000 0.999 108 V HN 0.388 nan 8.190 nan 0.000 0.426 109 V N 5.539 125.522 119.914 0.116 0.000 2.432 109 V HA 0.333 4.462 4.120 0.015 0.000 0.271 109 V C 0.726 176.866 176.094 0.076 0.000 1.046 109 V CA -0.116 62.254 62.300 0.116 0.000 0.945 109 V CB 1.346 33.243 31.823 0.123 0.000 0.992 109 V HN 1.080 nan 8.190 nan 0.000 0.471 110 V N 3.005 122.961 119.914 0.070 0.000 2.763 110 V HA 0.155 4.284 4.120 0.015 0.000 0.306 110 V C 1.239 177.357 176.094 0.040 0.000 1.059 110 V CA 0.005 62.335 62.300 0.050 0.000 1.138 110 V CB 0.065 31.916 31.823 0.046 0.000 0.940 110 V HN 0.800 nan 8.190 nan 0.000 0.489 111 N N 1.499 120.216 118.700 0.030 0.000 2.244 111 N HA -0.107 4.642 4.740 0.015 0.000 0.183 111 N C 1.259 176.781 175.510 0.020 0.000 1.016 111 N CA 1.311 54.374 53.050 0.022 0.000 0.866 111 N CB -0.183 38.315 38.487 0.017 0.000 0.980 111 N HN 0.968 nan 8.380 nan 0.000 0.430 112 Q N 0.000 119.812 119.800 0.021 0.000 2.315 112 Q HA 0.000 4.349 4.340 0.015 0.000 0.214 112 Q CA 0.000 55.813 55.803 0.017 0.000 1.022 112 Q CB 0.000 28.748 28.738 0.017 0.000 1.108 112 Q HN 0.000 nan 8.270 nan 0.000 0.481