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 2vyr_1_A DATA FIRST_RESID 25 DATA SEQUENCE NQVRPKLPLL KILHAAGAQG EMFTVKEVMH YLGQYIMVKQ LYDQQEQHMV DATA SEQUENCE YCGGDLLGEL LGRQSFSVKD PSPLYDMLRK NLVTLA 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 N HA 0.000 nan 4.740 nan 0.000 0.220 25 N C 0.000 175.528 175.510 0.030 0.000 1.280 25 N CA 0.000 53.061 53.050 0.018 0.000 0.885 25 N CB 0.000 38.497 38.487 0.017 0.000 1.341 26 Q N 1.329 121.144 119.800 0.025 0.000 2.214 26 Q HA 0.523 4.862 4.340 -0.000 0.000 0.251 26 Q C 0.031 176.058 176.000 0.045 0.000 0.936 26 Q CA -0.623 55.201 55.803 0.035 0.000 0.894 26 Q CB 2.734 31.476 28.738 0.007 0.000 1.252 26 Q HN 0.438 nan 8.270 nan 0.000 0.448 27 V N -1.329 118.632 119.914 0.077 0.000 2.914 27 V HA 0.647 4.767 4.120 -0.000 0.000 0.314 27 V C -0.562 175.593 176.094 0.101 0.000 1.084 27 V CA -1.229 61.117 62.300 0.077 0.000 0.963 27 V CB 2.264 34.137 31.823 0.083 0.000 1.025 27 V HN 0.772 nan 8.190 nan 0.000 0.432 28 R N 3.049 123.593 120.500 0.074 0.000 2.239 28 R HA 0.534 4.874 4.340 -0.000 0.000 0.332 28 R C -2.780 173.567 176.300 0.078 0.000 0.988 28 R CA -1.915 54.233 56.100 0.081 0.000 0.859 28 R CB 1.664 31.987 30.300 0.038 0.000 1.148 28 R HN 0.606 nan 8.270 nan 0.000 0.482 29 P HA 0.026 nan 4.420 nan 0.000 0.271 29 P C -0.781 176.523 177.300 0.007 0.000 1.216 29 P CA -0.058 63.067 63.100 0.041 0.000 0.776 29 P CB 0.634 32.340 31.700 0.011 0.000 0.881 30 K N 1.945 122.337 120.400 -0.014 0.000 2.336 30 K HA 0.051 4.371 4.320 -0.000 0.000 0.262 30 K C 1.453 178.026 176.600 -0.046 0.000 0.992 30 K CA -0.169 56.104 56.287 -0.023 0.000 0.927 30 K CB 0.156 32.641 32.500 -0.025 0.000 0.956 30 K HN 0.413 nan 8.250 nan 0.000 0.495 31 L N 1.949 123.147 121.223 -0.041 0.000 2.083 31 L HA -0.147 4.193 4.340 -0.000 0.000 0.209 31 L C -0.841 175.984 176.870 -0.076 0.000 1.083 31 L CA 1.199 56.005 54.840 -0.056 0.000 0.752 31 L CB -1.234 40.806 42.059 -0.031 0.000 0.899 31 L HN 0.536 nan 8.230 nan 0.000 0.433 32 P HA -0.181 nan 4.420 nan 0.000 0.217 32 P C 1.734 178.964 177.300 -0.116 0.000 1.150 32 P CA 1.046 64.100 63.100 -0.076 0.000 0.832 32 P CB 0.100 31.764 31.700 -0.059 0.000 0.787 33 L N -1.016 120.134 121.223 -0.121 0.000 2.072 33 L HA -0.024 4.316 4.340 -0.000 0.000 0.205 33 L C 2.097 178.836 176.870 -0.218 0.000 1.079 33 L CA 1.535 56.278 54.840 -0.161 0.000 0.752 33 L CB -1.578 40.404 42.059 -0.127 0.000 0.906 33 L HN -0.153 nan 8.230 nan 0.000 0.436 34 L N 0.071 121.167 121.223 -0.212 0.000 2.079 34 L HA -0.240 4.100 4.340 -0.000 0.000 0.210 34 L C 2.608 179.235 176.870 -0.404 0.000 1.081 34 L CA 2.024 56.661 54.840 -0.338 0.000 0.752 34 L CB -0.748 41.133 42.059 -0.297 0.000 0.896 34 L HN 0.391 nan 8.230 nan 0.000 0.433 35 K N -0.333 119.923 120.400 -0.240 0.000 2.044 35 K HA -0.227 4.093 4.320 -0.000 0.000 0.210 35 K C 2.113 178.628 176.600 -0.142 0.000 1.049 35 K CA 2.230 58.432 56.287 -0.141 0.000 0.927 35 K CB -0.302 32.150 32.500 -0.081 0.000 0.713 35 K HN 0.418 nan 8.250 nan 0.000 0.443 36 I N 1.125 121.551 120.570 -0.240 0.000 2.252 36 I HA -0.292 3.878 4.170 -0.000 0.000 0.245 36 I C 2.169 178.106 176.117 -0.299 0.000 1.102 36 I CA 0.961 62.020 61.300 -0.402 0.000 1.385 36 I CB -0.137 37.495 38.000 -0.613 0.000 1.064 36 I HN 0.197 nan 8.210 nan 0.000 0.414 37 L N -0.396 120.651 121.223 -0.293 0.000 2.017 37 L HA -0.256 4.084 4.340 -0.000 0.000 0.208 37 L C 2.550 179.314 176.870 -0.175 0.000 1.073 37 L CA 1.715 56.375 54.840 -0.300 0.000 0.745 37 L CB -1.141 40.609 42.059 -0.515 0.000 0.894 37 L HN 0.343 nan 8.230 nan 0.000 0.432 38 H N -0.408 118.561 119.070 -0.168 0.000 2.387 38 H HA -0.132 4.424 4.556 -0.000 0.000 0.299 38 H C 2.326 177.634 175.328 -0.033 0.000 1.090 38 H CA 0.690 56.681 56.048 -0.094 0.000 1.332 38 H CB 0.100 29.840 29.762 -0.037 0.000 1.386 38 H HN 0.405 nan 8.280 nan 0.000 0.516 39 A N 0.945 123.849 122.820 0.139 0.000 2.019 39 A HA -0.042 4.278 4.320 -0.000 0.000 0.219 39 A C 2.282 179.981 177.584 0.192 0.000 1.164 39 A CA 1.285 53.425 52.037 0.172 0.000 0.644 39 A CB -0.412 18.741 19.000 0.254 0.000 0.805 39 A HN 0.450 nan 8.150 nan 0.000 0.449 40 A N -2.080 120.854 122.820 0.190 0.000 2.307 40 A HA 0.454 4.774 4.320 -0.000 0.000 0.218 40 A C 1.589 179.267 177.584 0.156 0.000 1.228 40 A CA 1.040 53.198 52.037 0.201 0.000 0.857 40 A CB -0.727 18.436 19.000 0.271 0.000 0.897 40 A HN 1.776 nan 8.150 nan 0.000 0.495 41 G N -1.878 106.965 108.800 0.073 0.000 2.179 41 G HA2 0.114 4.074 3.960 -0.000 0.000 0.220 41 G HA3 0.114 4.074 3.960 -0.000 0.000 0.220 41 G C 0.507 175.381 174.900 -0.044 0.000 0.990 41 G CA 0.097 45.236 45.100 0.065 0.000 0.646 41 G HN 1.556 nan 8.290 nan 0.000 0.517 42 A N 0.148 122.737 122.820 -0.384 0.000 2.483 42 A HA 0.588 4.908 4.320 -0.000 0.000 0.238 42 A C 0.508 178.084 177.584 -0.013 0.000 1.070 42 A CA 0.555 52.238 52.037 -0.590 0.000 0.770 42 A CB 0.297 18.634 19.000 -1.107 0.000 1.008 42 A HN 0.452 nan 8.150 nan 0.000 0.497 43 Q N 0.271 120.150 119.800 0.131 0.000 2.345 43 Q HA 0.595 4.935 4.340 -0.000 0.000 0.268 43 Q C 0.334 176.425 176.000 0.153 0.000 1.054 43 Q CA 0.217 56.060 55.803 0.068 0.000 0.835 43 Q CB 1.809 30.563 28.738 0.026 0.000 1.339 43 Q HN 1.954 nan 8.270 nan 0.000 0.447 44 G N 1.545 110.398 108.800 0.089 0.000 2.681 44 G HA2 -0.259 3.701 3.960 -0.000 0.000 0.220 44 G HA3 -0.259 3.701 3.960 -0.000 0.000 0.220 44 G C -0.163 174.815 174.900 0.130 0.000 1.353 44 G CA 0.054 45.164 45.100 0.017 0.000 0.872 44 G HN 0.654 nan 8.290 nan 0.000 0.557 45 E N -0.682 119.454 120.200 -0.108 0.000 2.606 45 E HA 0.271 4.621 4.350 -0.000 0.000 0.224 45 E C 0.651 177.156 176.600 -0.158 0.000 0.930 45 E CA 0.063 56.465 56.400 0.003 0.000 1.125 45 E CB 0.669 30.391 29.700 0.036 0.000 1.123 45 E HN 0.458 nan 8.360 nan 0.000 0.522 46 M N 0.759 120.028 119.600 -0.551 0.000 2.456 46 M HA 0.502 4.982 4.480 -0.000 0.000 0.324 46 M C -1.152 174.671 176.300 -0.795 0.000 1.124 46 M CA -0.452 54.602 55.300 -0.409 0.000 0.959 46 M CB 1.601 34.071 32.600 -0.216 0.000 1.692 46 M HN -0.147 nan 8.290 nan 0.000 0.444 47 F N -1.203 118.778 119.950 0.051 0.000 2.686 47 F HA 0.517 5.043 4.527 -0.001 0.000 0.311 47 F C 0.285 176.121 175.800 0.060 0.000 1.128 47 F CA -0.936 57.110 58.000 0.077 0.000 0.946 47 F CB 1.663 40.728 39.000 0.108 0.000 1.336 47 F HN 0.530 nan 8.300 nan 0.000 0.457 48 T N -1.715 112.999 114.554 0.266 0.000 2.874 48 T HA 0.364 4.714 4.350 -0.000 0.000 0.281 48 T C 0.875 175.674 174.700 0.164 0.000 0.994 48 T CA -0.656 61.541 62.100 0.163 0.000 1.015 48 T CB 1.351 70.285 68.868 0.110 0.000 1.028 48 T HN 0.367 nan 8.240 nan 0.000 0.523 49 V N 1.889 121.867 119.914 0.107 0.000 2.332 49 V HA -0.168 3.952 4.120 -0.000 0.000 0.248 49 V C 2.796 178.941 176.094 0.085 0.000 1.055 49 V CA 1.858 64.210 62.300 0.086 0.000 1.038 49 V CB -0.823 31.036 31.823 0.060 0.000 0.651 49 V HN 0.897 nan 8.190 nan 0.000 0.450 50 K N -0.281 120.166 120.400 0.078 0.000 2.097 50 K HA -0.190 4.130 4.320 -0.000 0.000 0.205 50 K C 2.145 178.793 176.600 0.080 0.000 1.050 50 K CA 1.564 57.891 56.287 0.066 0.000 0.938 50 K CB -0.186 32.339 32.500 0.041 0.000 0.718 50 K HN 0.570 nan 8.250 nan 0.000 0.442 51 E N 0.538 120.805 120.200 0.112 0.000 2.077 51 E HA -0.154 4.195 4.350 -0.000 0.000 0.193 51 E C 2.055 178.766 176.600 0.184 0.000 0.989 51 E CA 1.054 57.545 56.400 0.153 0.000 0.800 51 E CB -0.013 29.886 29.700 0.330 0.000 0.746 51 E HN 0.019 nan 8.360 nan 0.000 0.452 52 V N 1.235 121.225 119.914 0.126 0.000 2.287 52 V HA -0.300 3.820 4.120 -0.000 0.000 0.248 52 V C 2.293 178.420 176.094 0.055 0.000 1.053 52 V CA 1.519 63.837 62.300 0.031 0.000 1.027 52 V CB -0.342 31.481 31.823 0.001 0.000 0.646 52 V HN 0.354 nan 8.190 nan 0.000 0.447 53 M N -0.402 119.236 119.600 0.065 0.000 2.229 53 M HA -0.131 4.349 4.480 -0.000 0.000 0.264 53 M C 2.227 178.559 176.300 0.052 0.000 1.063 53 M CA 2.036 57.370 55.300 0.057 0.000 1.114 53 M CB -1.500 31.139 32.600 0.064 0.000 1.387 53 M HN 0.675 nan 8.290 nan 0.000 0.420 54 H N -0.452 118.587 119.070 -0.052 0.000 2.389 54 H HA -0.156 4.401 4.556 0.000 0.000 0.299 54 H C 1.631 176.881 175.328 -0.130 0.000 1.081 54 H CA 1.895 57.870 56.048 -0.123 0.000 1.345 54 H CB -0.190 29.432 29.762 -0.233 0.000 1.393 54 H HN 0.244 nan 8.280 nan 0.000 0.520 55 Y N -0.428 119.783 120.300 -0.149 0.000 2.293 55 Y HA -0.080 4.471 4.550 0.001 0.000 0.291 55 Y C 2.368 178.199 175.900 -0.115 0.000 1.137 55 Y CA 0.921 58.904 58.100 -0.195 0.000 1.202 55 Y CB -0.430 37.966 38.460 -0.107 0.000 0.990 55 Y HN 0.295 nan 8.280 nan 0.000 0.537 56 L N -0.185 121.073 121.223 0.058 0.000 2.056 56 L HA -0.053 4.286 4.340 -0.000 0.000 0.207 56 L C 2.446 179.379 176.870 0.105 0.000 1.078 56 L CA 2.106 56.989 54.840 0.072 0.000 0.749 56 L CB -1.175 40.907 42.059 0.038 0.000 0.901 56 L HN 0.193 nan 8.230 nan 0.000 0.433 57 G N -1.484 107.327 108.800 0.018 0.000 2.446 57 G HA2 -0.281 3.679 3.960 -0.000 0.000 0.217 57 G HA3 -0.281 3.679 3.960 -0.000 0.000 0.217 57 G C 1.460 176.345 174.900 -0.026 0.000 1.168 57 G CA 0.559 45.654 45.100 -0.008 0.000 0.771 57 G HN 0.402 nan 8.290 nan 0.000 0.551 58 Q N -0.567 119.172 119.800 -0.101 0.000 2.096 58 Q HA -0.146 4.194 4.340 -0.000 0.000 0.204 58 Q C 2.186 178.226 176.000 0.068 0.000 0.982 58 Q CA 1.335 57.106 55.803 -0.054 0.000 0.850 58 Q CB -0.496 28.187 28.738 -0.091 0.000 0.901 58 Q HN 0.673 nan 8.270 nan 0.000 0.422 59 Y N 0.975 121.279 120.300 0.007 0.000 2.097 59 Y HA -0.221 4.329 4.550 -0.000 0.000 0.282 59 Y C 2.156 178.092 175.900 0.059 0.000 1.152 59 Y CA 1.559 59.681 58.100 0.037 0.000 1.136 59 Y CB -0.382 38.098 38.460 0.034 0.000 0.975 59 Y HN 0.016 nan 8.280 nan 0.000 0.498 60 I N -0.156 120.515 120.570 0.169 0.000 2.208 60 I HA -0.377 3.793 4.170 -0.000 0.000 0.245 60 I C 2.692 178.878 176.117 0.115 0.000 1.097 60 I CA 1.948 63.320 61.300 0.121 0.000 1.363 60 I CB -0.365 37.736 38.000 0.169 0.000 1.051 60 I HN 0.409 nan 8.210 nan 0.000 0.413 61 M N 0.821 120.467 119.600 0.076 0.000 2.077 61 M HA -0.171 4.308 4.480 -0.000 0.000 0.261 61 M C 2.391 178.763 176.300 0.121 0.000 1.070 61 M CA 2.238 57.602 55.300 0.106 0.000 1.125 61 M CB -0.057 32.529 32.600 -0.022 0.000 1.339 61 M HN 0.185 nan 8.290 nan 0.000 0.409 62 V N -1.734 118.187 119.914 0.012 0.000 2.427 62 V HA -0.134 3.986 4.120 -0.000 0.000 0.248 62 V C 1.836 177.881 176.094 -0.081 0.000 1.051 62 V CA 1.503 63.791 62.300 -0.019 0.000 1.048 62 V CB -1.166 30.643 31.823 -0.023 0.000 0.666 62 V HN 0.396 nan 8.190 nan 0.000 0.456 63 K N -0.150 120.133 120.400 -0.195 0.000 2.487 63 K HA 0.094 4.414 4.320 -0.000 0.000 0.192 63 K C 0.384 176.892 176.600 -0.153 0.000 1.027 63 K CA 0.205 56.344 56.287 -0.247 0.000 1.054 63 K CB -0.140 32.045 32.500 -0.524 0.000 0.824 63 K HN 0.688 nan 8.250 nan 0.000 0.510 64 Q N 0.002 119.751 119.800 -0.085 0.000 2.468 64 Q HA -0.192 4.147 4.340 -0.000 0.000 0.289 64 Q C 0.607 176.453 176.000 -0.256 0.000 1.299 64 Q CA 0.561 56.238 55.803 -0.209 0.000 0.838 64 Q CB -2.347 26.261 28.738 -0.218 0.000 1.195 64 Q HN 0.377 nan 8.270 nan 0.000 0.456 65 L N -0.755 120.416 121.223 -0.088 0.000 2.509 65 L HA 0.025 4.365 4.340 -0.000 0.000 0.222 65 L C 1.169 178.046 176.870 0.013 0.000 1.123 65 L CA 0.249 55.074 54.840 -0.025 0.000 0.856 65 L CB -0.235 41.855 42.059 0.052 0.000 0.985 65 L HN 0.342 nan 8.230 nan 0.000 0.456 66 Y N -1.818 118.471 120.300 -0.018 0.000 2.300 66 Y HA 0.396 4.946 4.550 0.001 0.000 0.328 66 Y C 0.123 176.029 175.900 0.009 0.000 1.270 66 Y CA -1.657 56.427 58.100 -0.026 0.000 1.352 66 Y CB 0.190 38.615 38.460 -0.057 0.000 1.286 66 Y HN -0.166 nan 8.280 nan 0.000 0.536 67 D N 1.887 122.367 120.400 0.133 0.000 2.339 67 D HA 0.065 4.705 4.640 -0.000 0.000 0.241 67 D C 0.457 176.819 176.300 0.103 0.000 1.183 67 D CA 0.075 54.094 54.000 0.032 0.000 0.859 67 D CB 1.290 42.143 40.800 0.088 0.000 1.067 67 D HN 0.843 nan 8.370 nan 0.000 0.484 68 Q N 2.072 121.865 119.800 -0.010 0.000 2.234 68 Q HA -0.192 4.148 4.340 -0.000 0.000 0.206 68 Q C 1.268 177.321 176.000 0.087 0.000 0.980 68 Q CA 1.331 57.195 55.803 0.102 0.000 0.869 68 Q CB 0.287 29.029 28.738 0.006 0.000 0.912 68 Q HN 0.626 nan 8.270 nan 0.000 0.436 69 Q N -0.564 119.260 119.800 0.039 0.000 2.408 69 Q HA 0.030 4.370 4.340 -0.000 0.000 0.205 69 Q C -0.035 175.997 176.000 0.053 0.000 0.919 69 Q CA 0.286 56.110 55.803 0.035 0.000 0.932 69 Q CB 0.742 29.484 28.738 0.006 0.000 1.058 69 Q HN 0.131 nan 8.270 nan 0.000 0.517 70 E N 0.223 120.459 120.200 0.060 0.000 3.074 70 E HA 0.071 4.421 4.350 -0.000 0.000 0.287 70 E C -0.103 176.500 176.600 0.006 0.000 1.194 70 E CA 0.028 56.460 56.400 0.053 0.000 0.836 70 E CB 0.453 30.161 29.700 0.014 0.000 1.468 70 E HN 0.114 nan 8.360 nan 0.000 0.383 71 Q N -0.049 119.801 119.800 0.084 0.000 2.291 71 Q HA -0.201 4.139 4.340 -0.000 0.000 0.206 71 Q C 1.354 177.354 176.000 -0.000 0.000 0.976 71 Q CA 1.742 57.592 55.803 0.079 0.000 0.875 71 Q CB -0.244 28.504 28.738 0.017 0.000 0.927 71 Q HN 0.673 nan 8.270 nan 0.000 0.450 72 H N -1.894 117.161 119.070 -0.025 0.000 2.546 72 H HA 0.096 4.652 4.556 0.000 0.000 0.277 72 H C 0.287 175.534 175.328 -0.136 0.000 1.004 72 H CA 0.148 56.153 56.048 -0.072 0.000 1.231 72 H CB 0.155 29.884 29.762 -0.055 0.000 1.382 72 H HN -0.015 nan 8.280 nan 0.000 0.580 73 M N 2.211 121.411 119.600 -0.666 0.000 2.108 73 M HA 0.252 4.732 4.480 -0.000 0.000 0.354 73 M C -0.964 175.081 176.300 -0.426 0.000 1.229 73 M CA -0.699 54.239 55.300 -0.603 0.000 1.081 73 M CB 1.737 34.039 32.600 -0.496 0.000 1.606 73 M HN 0.038 nan 8.290 nan 0.000 0.467 74 V N 5.488 124.979 119.914 -0.704 0.000 2.384 74 V HA 0.300 4.420 4.120 -0.000 0.000 0.287 74 V C -1.017 174.751 176.094 -0.544 0.000 1.020 74 V CA -0.631 61.338 62.300 -0.552 0.000 0.850 74 V CB 1.127 32.449 31.823 -0.835 0.000 0.987 74 V HN 0.595 nan 8.190 nan 0.000 0.436 75 Y N 3.677 123.904 120.300 -0.122 0.000 2.595 75 Y HA 0.308 4.858 4.550 -0.000 0.000 0.336 75 Y C 1.186 177.096 175.900 0.018 0.000 0.996 75 Y CA -0.799 57.275 58.100 -0.044 0.000 1.260 75 Y CB 0.936 39.359 38.460 -0.062 0.000 1.108 75 Y HN 0.837 nan 8.280 nan 0.000 0.509 76 C N -0.983 118.414 119.300 0.161 0.000 3.038 76 C HA 0.493 4.953 4.460 -0.000 0.000 0.279 76 C C 1.400 176.473 174.990 0.139 0.000 1.276 76 C CA -0.579 58.545 59.018 0.178 0.000 1.697 76 C CB -1.010 26.882 27.740 0.254 0.000 2.032 76 C HN 0.928 nan 8.230 nan 0.000 0.636 77 G N 0.439 109.316 108.800 0.130 0.000 2.265 77 G HA2 0.402 4.362 3.960 -0.000 0.000 0.240 77 G HA3 0.402 4.362 3.960 -0.000 0.000 0.240 77 G C 1.230 176.176 174.900 0.078 0.000 1.270 77 G CA 0.750 45.908 45.100 0.096 0.000 0.901 77 G HN 1.744 nan 8.290 nan 0.000 0.507 78 G N 1.781 110.618 108.800 0.061 0.000 2.179 78 G HA2 -0.269 3.691 3.960 -0.000 0.000 0.260 78 G HA3 -0.269 3.691 3.960 -0.000 0.000 0.260 78 G C 0.212 175.147 174.900 0.058 0.000 0.977 78 G CA 0.714 45.843 45.100 0.049 0.000 0.641 78 G HN 1.027 nan 8.290 nan 0.000 0.533 79 D N -0.989 119.460 120.400 0.081 0.000 2.228 79 D HA 0.621 5.261 4.640 -0.000 0.000 0.247 79 D C 1.902 178.265 176.300 0.105 0.000 0.995 79 D CA -0.747 53.319 54.000 0.110 0.000 0.903 79 D CB 0.772 41.665 40.800 0.154 0.000 1.205 79 D HN -0.057 nan 8.370 nan 0.000 0.459 80 L N 1.846 123.138 121.223 0.114 0.000 2.089 80 L HA -0.193 4.147 4.340 -0.000 0.000 0.213 80 L C 2.152 179.041 176.870 0.031 0.000 1.079 80 L CA 0.800 55.676 54.840 0.060 0.000 0.758 80 L CB -0.520 41.566 42.059 0.044 0.000 0.891 80 L HN 0.569 nan 8.230 nan 0.000 0.433 81 L N 0.198 121.471 121.223 0.084 0.000 2.017 81 L HA -0.076 4.264 4.340 -0.000 0.000 0.208 81 L C 2.397 179.296 176.870 0.047 0.000 1.073 81 L CA 2.191 57.062 54.840 0.051 0.000 0.745 81 L CB -1.160 41.014 42.059 0.191 0.000 0.894 81 L HN 0.131 nan 8.230 nan 0.000 0.432 82 G N -1.163 107.691 108.800 0.090 0.000 2.440 82 G HA2 -0.281 3.679 3.960 -0.000 0.000 0.218 82 G HA3 -0.281 3.679 3.960 -0.000 0.000 0.218 82 G C 1.449 176.363 174.900 0.024 0.000 1.154 82 G CA 0.943 46.083 45.100 0.068 0.000 0.767 82 G HN 0.540 nan 8.290 nan 0.000 0.552 83 E N -0.504 119.708 120.200 0.021 0.000 2.072 83 E HA -0.041 4.309 4.350 -0.000 0.000 0.191 83 E C 2.348 178.937 176.600 -0.018 0.000 0.985 83 E CA 0.502 56.904 56.400 0.003 0.000 0.801 83 E CB -0.154 29.551 29.700 0.008 0.000 0.750 83 E HN 0.317 nan 8.360 nan 0.000 0.452 84 L N 0.606 121.809 121.223 -0.033 0.000 2.046 84 L HA -0.131 4.209 4.340 -0.000 0.000 0.208 84 L C 1.887 178.717 176.870 -0.067 0.000 1.077 84 L CA 1.595 56.402 54.840 -0.055 0.000 0.747 84 L CB -0.137 41.876 42.059 -0.078 0.000 0.896 84 L HN 0.125 nan 8.230 nan 0.000 0.432 85 L N -0.706 120.468 121.223 -0.081 0.000 2.313 85 L HA 0.176 4.516 4.340 -0.000 0.000 0.214 85 L C 1.373 178.195 176.870 -0.080 0.000 1.119 85 L CA 0.537 55.305 54.840 -0.119 0.000 0.809 85 L CB -0.830 41.105 42.059 -0.206 0.000 0.933 85 L HN 0.491 nan 8.230 nan 0.000 0.449 86 G N 1.332 110.105 108.800 -0.045 0.000 2.314 86 G HA2 -0.239 3.721 3.960 -0.000 0.000 0.292 86 G HA3 -0.239 3.721 3.960 -0.000 0.000 0.292 86 G C -0.068 174.822 174.900 -0.017 0.000 1.059 86 G CA -0.039 45.046 45.100 -0.024 0.000 0.982 86 G HN 0.256 nan 8.290 nan 0.000 0.505 87 R N -1.315 119.183 120.500 -0.004 0.000 2.740 87 R HA 0.408 4.748 4.340 -0.000 0.000 0.273 87 R C 0.433 176.768 176.300 0.058 0.000 0.998 87 R CA -0.912 55.200 56.100 0.021 0.000 0.900 87 R CB 1.101 31.407 30.300 0.010 0.000 1.223 87 R HN 0.146 nan 8.270 nan 0.000 0.466 88 Q N 0.222 120.061 119.800 0.064 0.000 2.302 88 Q HA 0.092 4.432 4.340 -0.000 0.000 0.202 88 Q C 0.399 176.450 176.000 0.085 0.000 0.936 88 Q CA 0.829 56.682 55.803 0.084 0.000 0.886 88 Q CB 0.496 29.283 28.738 0.081 0.000 0.986 88 Q HN 0.732 nan 8.270 nan 0.000 0.487 89 S N -0.966 114.760 115.700 0.044 0.000 2.611 89 S HA 0.721 5.190 4.470 -0.000 0.000 0.268 89 S C -0.978 173.658 174.600 0.061 0.000 1.156 89 S CA -0.986 57.144 58.200 -0.117 0.000 0.817 89 S CB 1.458 64.356 63.200 -0.503 0.000 1.122 89 S HN 0.227 nan 8.310 nan 0.000 0.466 90 F N -1.628 118.160 119.950 -0.270 0.000 2.770 90 F HA 0.810 5.337 4.527 -0.000 0.000 0.313 90 F C -1.009 174.694 175.800 -0.162 0.000 1.154 90 F CA -0.648 57.250 58.000 -0.169 0.000 0.923 90 F CB 1.042 39.977 39.000 -0.107 0.000 1.301 90 F HN 0.808 nan 8.300 nan 0.000 0.449 91 S N 0.957 116.621 115.700 -0.059 0.000 2.475 91 S HA 0.497 4.967 4.470 -0.000 0.000 0.298 91 S C 0.686 175.337 174.600 0.085 0.000 1.119 91 S CA -0.126 58.038 58.200 -0.061 0.000 1.085 91 S CB 1.512 64.798 63.200 0.144 0.000 1.028 91 S HN 1.621 nan 8.310 nan 0.000 0.489 92 V N 3.450 123.378 119.914 0.024 0.000 3.078 92 V HA 0.035 4.155 4.120 -0.000 0.000 0.265 92 V C 1.713 177.851 176.094 0.072 0.000 1.122 92 V CA 1.236 63.596 62.300 0.100 0.000 1.141 92 V CB -1.050 30.806 31.823 0.055 0.000 0.735 92 V HN 0.859 nan 8.190 nan 0.000 0.498 93 K N 0.700 121.142 120.400 0.069 0.000 2.439 93 K HA 0.013 4.333 4.320 -0.000 0.000 0.197 93 K C 0.402 177.007 176.600 0.008 0.000 1.041 93 K CA 0.905 57.200 56.287 0.014 0.000 0.970 93 K CB -0.008 32.469 32.500 -0.039 0.000 0.773 93 K HN 0.532 nan 8.250 nan 0.000 0.479 94 D N 0.174 120.591 120.400 0.029 0.000 2.420 94 D HA 0.146 4.786 4.640 -0.000 0.000 0.255 94 D C -2.256 173.994 176.300 -0.084 0.000 1.185 94 D CA -2.474 51.516 54.000 -0.018 0.000 0.904 94 D CB 1.578 42.380 40.800 0.003 0.000 1.102 94 D HN -0.215 nan 8.370 nan 0.000 0.534 95 P HA -0.087 nan 4.420 nan 0.000 0.234 95 P C 1.372 178.223 177.300 -0.749 0.000 1.167 95 P CA 0.574 63.389 63.100 -0.475 0.000 0.763 95 P CB 0.181 31.496 31.700 -0.642 0.000 0.835 96 S N 0.327 115.734 115.700 -0.488 0.000 2.365 96 S HA -0.120 4.350 4.470 -0.000 0.000 0.225 96 S C -0.474 174.006 174.600 -0.201 0.000 1.039 96 S CA 1.467 59.483 58.200 -0.308 0.000 1.033 96 S CB -2.466 60.683 63.200 -0.085 0.000 0.887 96 S HN 0.173 nan 8.310 nan 0.000 0.447 97 P HA 0.035 nan 4.420 nan 0.000 0.218 97 P C 1.492 178.647 177.300 -0.241 0.000 1.149 97 P CA 0.836 63.805 63.100 -0.219 0.000 0.817 97 P CB -0.215 31.290 31.700 -0.326 0.000 0.785 98 L N -2.644 118.406 121.223 -0.288 0.000 2.109 98 L HA -0.142 4.198 4.340 -0.000 0.000 0.207 98 L C 2.564 179.423 176.870 -0.018 0.000 1.086 98 L CA 1.309 56.029 54.840 -0.199 0.000 0.760 98 L CB -0.997 40.951 42.059 -0.185 0.000 0.910 98 L HN 0.014 nan 8.230 nan 0.000 0.437 99 Y N 0.269 120.530 120.300 -0.065 0.000 2.097 99 Y HA -0.357 4.192 4.550 -0.000 0.000 0.282 99 Y C 2.583 178.453 175.900 -0.049 0.000 1.152 99 Y CA 1.003 59.077 58.100 -0.043 0.000 1.136 99 Y CB -0.216 38.226 38.460 -0.030 0.000 0.975 99 Y HN 0.227 nan 8.280 nan 0.000 0.498 100 D N 0.147 120.617 120.400 0.116 0.000 2.123 100 D HA -0.219 4.421 4.640 -0.000 0.000 0.196 100 D C 2.173 178.475 176.300 0.003 0.000 0.992 100 D CA 1.117 55.141 54.000 0.040 0.000 0.833 100 D CB -0.226 40.578 40.800 0.006 0.000 0.954 100 D HN 0.128 nan 8.370 nan 0.000 0.455 101 M N 0.045 119.629 119.600 -0.027 0.000 2.086 101 M HA -0.139 4.341 4.480 -0.000 0.000 0.261 101 M C 2.016 178.302 176.300 -0.024 0.000 1.067 101 M CA 1.239 56.511 55.300 -0.047 0.000 1.116 101 M CB -0.592 31.953 32.600 -0.091 0.000 1.348 101 M HN 0.134 nan 8.290 nan 0.000 0.407 102 L N -0.414 120.811 121.223 0.003 0.000 2.017 102 L HA -0.239 4.101 4.340 -0.000 0.000 0.208 102 L C 2.777 179.652 176.870 0.008 0.000 1.073 102 L CA 1.630 56.478 54.840 0.013 0.000 0.745 102 L CB -0.881 41.206 42.059 0.047 0.000 0.894 102 L HN 0.378 nan 8.230 nan 0.000 0.432 103 R N 1.021 121.528 120.500 0.012 0.000 2.096 103 R HA -0.206 4.134 4.340 -0.000 0.000 0.240 103 R C 2.064 178.360 176.300 -0.005 0.000 1.139 103 R CA 1.769 57.868 56.100 -0.000 0.000 0.952 103 R CB -0.047 30.253 30.300 0.000 0.000 0.854 103 R HN 0.310 nan 8.270 nan 0.000 0.436 104 K N -0.611 119.784 120.400 -0.009 0.000 2.418 104 K HA 0.063 4.383 4.320 -0.000 0.000 0.195 104 K C 0.906 177.496 176.600 -0.017 0.000 1.035 104 K CA 0.561 56.840 56.287 -0.014 0.000 1.003 104 K CB 0.271 32.761 32.500 -0.018 0.000 0.793 104 K HN 0.304 nan 8.250 nan 0.000 0.494 105 N N 0.043 118.733 118.700 -0.017 0.000 2.159 105 N HA 0.123 4.863 4.740 -0.000 0.000 0.217 105 N C -0.543 174.961 175.510 -0.010 0.000 1.223 105 N CA 0.080 53.117 53.050 -0.022 0.000 0.896 105 N CB 1.136 39.599 38.487 -0.040 0.000 1.064 105 N HN 0.022 nan 8.380 nan 0.000 0.518 106 L N 1.956 123.179 121.223 -0.000 0.000 2.305 106 L HA 0.478 4.818 4.340 -0.000 0.000 0.284 106 L C -0.468 176.410 176.870 0.014 0.000 1.013 106 L CA -0.675 54.174 54.840 0.015 0.000 0.819 106 L CB 2.250 44.322 42.059 0.022 0.000 1.227 106 L HN -0.315 nan 8.230 nan 0.000 0.417 107 V N 1.687 121.613 119.914 0.020 0.000 2.350 107 V HA 0.216 4.336 4.120 -0.000 0.000 0.276 107 V C 0.623 176.729 176.094 0.020 0.000 1.028 107 V CA -0.674 61.635 62.300 0.015 0.000 0.860 107 V CB 1.539 33.368 31.823 0.011 0.000 0.990 107 V HN 0.855 nan 8.190 nan 0.000 0.453 108 T N 3.564 118.127 114.554 0.014 0.000 2.916 108 T HA 0.375 4.725 4.350 -0.000 0.000 0.303 108 T C 0.975 175.681 174.700 0.011 0.000 1.025 108 T CA -0.213 61.895 62.100 0.015 0.000 1.142 108 T CB 0.809 69.682 68.868 0.008 0.000 0.947 108 T HN 0.389 nan 8.240 nan 0.000 0.544 109 L N 1.678 122.908 121.223 0.012 0.000 2.286 109 L HA 0.556 4.896 4.340 -0.000 0.000 0.203 109 L C 1.327 178.199 176.870 0.003 0.000 1.068 109 L CA 0.405 55.249 54.840 0.006 0.000 0.811 109 L CB -0.492 41.569 42.059 0.004 0.000 0.989 109 L HN 0.995 nan 8.230 nan 0.000 0.467 110 A N 0.000 122.822 122.820 0.004 0.000 2.254 110 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 110 A CA 0.000 nan 52.037 nan 0.000 0.836 110 A CB 0.000 19.000 19.000 -0.000 0.000 0.831 110 A HN 0.000 nan 8.150 nan 0.000 0.486