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 3a0r_1_B DATA FIRST_RESID 2 DATA SEQUENCE KRILVVDDEP NIRELLKEEL QEEGYEIDTA ENGEEALKKF FSGNYDLVIL DATA SEQUENCE DIEXPGISGL EVAGEIRKKK KDAKIILLTA YSHYRSDXSS WAADEYVVKS DATA SEQUENCE FNFDELKEKV KKLLS 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 2 K HA 0.000 nan 4.320 nan 0.000 0.191 2 K C 0.000 176.694 176.600 0.157 0.000 0.988 2 K CA 0.000 56.369 56.287 0.137 0.000 0.838 2 K CB 0.000 32.668 32.500 0.280 0.000 1.064 3 R N 2.277 122.809 120.500 0.054 0.000 2.437 3 R HA 0.591 4.929 4.340 -0.004 0.000 0.310 3 R C -0.561 175.815 176.300 0.126 0.000 0.955 3 R CA -0.591 55.529 56.100 0.033 0.000 0.851 3 R CB 0.910 31.116 30.300 -0.156 0.000 1.161 3 R HN 0.541 nan 8.270 nan 0.000 0.446 4 I N 4.003 124.673 120.570 0.167 0.000 2.530 4 I HA 0.313 4.481 4.170 -0.004 0.000 0.297 4 I C -0.721 175.509 176.117 0.188 0.000 1.011 4 I CA -1.125 60.271 61.300 0.160 0.000 1.107 4 I CB 2.061 40.039 38.000 -0.037 0.000 1.285 4 I HN 0.340 nan 8.210 nan 0.000 0.436 5 L N 6.852 128.142 121.223 0.110 0.000 2.262 5 L HA 0.473 4.810 4.340 -0.004 0.000 0.288 5 L C -0.712 176.116 176.870 -0.070 0.000 1.035 5 L CA -0.279 54.522 54.840 -0.064 0.000 0.820 5 L CB 1.223 43.115 42.059 -0.279 0.000 1.204 5 L HN 0.284 nan 8.230 nan 0.000 0.424 6 V N 5.700 125.575 119.914 -0.065 0.000 2.398 6 V HA 0.548 4.666 4.120 -0.004 0.000 0.286 6 V C -0.400 175.648 176.094 -0.078 0.000 1.026 6 V CA -0.692 61.564 62.300 -0.073 0.000 0.868 6 V CB 1.720 33.505 31.823 -0.063 0.000 0.982 6 V HN 0.420 nan 8.190 nan 0.000 0.443 7 V N 3.946 123.807 119.914 -0.089 0.000 2.487 7 V HA 0.685 4.802 4.120 -0.004 0.000 0.298 7 V C -0.543 175.503 176.094 -0.079 0.000 1.028 7 V CA -0.369 61.879 62.300 -0.086 0.000 0.860 7 V CB 1.779 33.539 31.823 -0.106 0.000 0.991 7 V HN 0.945 nan 8.190 nan 0.000 0.427 8 D N 1.371 121.732 120.400 -0.065 0.000 2.639 8 D HA 0.203 4.840 4.640 -0.004 0.000 0.271 8 D C -0.143 176.129 176.300 -0.046 0.000 1.254 8 D CA -0.110 53.853 54.000 -0.061 0.000 0.810 8 D CB 2.925 43.693 40.800 -0.054 0.000 1.351 8 D HN 0.643 nan 8.370 nan 0.000 0.427 9 D N -0.067 120.308 120.400 -0.042 0.000 2.107 9 D HA -0.058 4.580 4.640 -0.004 0.000 0.204 9 D C 0.196 176.488 176.300 -0.014 0.000 0.978 9 D CA 0.932 54.916 54.000 -0.026 0.000 0.852 9 D CB -0.056 40.731 40.800 -0.021 0.000 1.008 9 D HN 0.209 nan 8.370 nan 0.000 0.458 10 E N 1.405 121.601 120.200 -0.008 0.000 2.384 10 E HA 0.037 4.384 4.350 -0.004 0.000 0.266 10 E C -1.421 175.179 176.600 -0.001 0.000 1.012 10 E CA -1.300 55.101 56.400 0.001 0.000 0.901 10 E CB 1.190 30.896 29.700 0.010 0.000 0.967 10 E HN 0.246 nan 8.360 nan 0.000 0.435 11 P HA -0.144 nan 4.420 nan 0.000 0.218 11 P C 0.682 177.983 177.300 0.003 0.000 1.149 11 P CA 1.048 64.147 63.100 -0.001 0.000 0.817 11 P CB 0.369 32.070 31.700 0.001 0.000 0.785 12 N N -0.333 118.372 118.700 0.009 0.000 2.396 12 N HA -0.040 4.698 4.740 -0.004 0.000 0.180 12 N C 1.776 177.298 175.510 0.021 0.000 1.028 12 N CA 0.474 53.532 53.050 0.014 0.000 0.893 12 N CB -0.520 37.979 38.487 0.019 0.000 0.967 12 N HN 0.208 nan 8.380 nan 0.000 0.440 13 I N 0.373 120.955 120.570 0.019 0.000 2.852 13 I HA -0.042 4.125 4.170 -0.004 0.000 0.264 13 I C 2.061 178.187 176.117 0.015 0.000 1.179 13 I CA 0.395 61.712 61.300 0.030 0.000 1.480 13 I CB 0.204 38.221 38.000 0.028 0.000 1.111 13 I HN -0.008 nan 8.210 nan 0.000 0.441 14 R N 0.234 120.733 120.500 -0.003 0.000 2.073 14 R HA -0.165 4.173 4.340 -0.004 0.000 0.229 14 R C 1.995 178.281 176.300 -0.023 0.000 1.120 14 R CA 1.316 57.406 56.100 -0.017 0.000 0.967 14 R CB -0.370 29.917 30.300 -0.021 0.000 0.862 14 R HN 0.407 nan 8.270 nan 0.000 0.436 15 E N 0.757 120.948 120.200 -0.016 0.000 2.268 15 E HA -0.165 4.183 4.350 -0.004 0.000 0.195 15 E C 1.807 178.387 176.600 -0.034 0.000 0.995 15 E CA 0.426 56.814 56.400 -0.020 0.000 0.836 15 E CB 0.123 29.817 29.700 -0.010 0.000 0.763 15 E HN 0.066 nan 8.360 nan 0.000 0.491 16 L N 0.231 121.436 121.223 -0.031 0.000 2.072 16 L HA -0.079 4.259 4.340 -0.004 0.000 0.205 16 L C 1.966 178.735 176.870 -0.168 0.000 1.079 16 L CA 1.340 56.145 54.840 -0.058 0.000 0.752 16 L CB -0.113 41.958 42.059 0.021 0.000 0.906 16 L HN 0.175 nan 8.230 nan 0.000 0.436 17 L N -0.709 120.426 121.223 -0.147 0.000 2.095 17 L HA -0.164 4.174 4.340 -0.004 0.000 0.204 17 L C 2.585 179.361 176.870 -0.156 0.000 1.080 17 L CA 1.111 55.824 54.840 -0.212 0.000 0.759 17 L CB -0.449 41.539 42.059 -0.118 0.000 0.914 17 L HN 0.293 nan 8.230 nan 0.000 0.439 18 K N 0.820 121.165 120.400 -0.093 0.000 2.059 18 K HA -0.262 4.056 4.320 -0.004 0.000 0.212 18 K C 1.367 177.931 176.600 -0.060 0.000 1.050 18 K CA 2.058 58.310 56.287 -0.058 0.000 0.927 18 K CB -0.014 32.465 32.500 -0.035 0.000 0.714 18 K HN 0.347 nan 8.250 nan 0.000 0.447 19 E N -0.315 119.838 120.200 -0.079 0.000 2.465 19 E HA -0.012 4.336 4.350 -0.004 0.000 0.191 19 E C 1.186 177.722 176.600 -0.106 0.000 1.053 19 E CA -0.083 56.274 56.400 -0.071 0.000 0.869 19 E CB 0.582 30.248 29.700 -0.057 0.000 0.977 19 E HN 0.265 nan 8.360 nan 0.000 0.483 20 E N -0.125 119.974 120.200 -0.168 0.000 2.340 20 E HA 0.080 4.428 4.350 -0.004 0.000 0.198 20 E C 1.617 178.149 176.600 -0.113 0.000 0.961 20 E CA 0.291 56.560 56.400 -0.219 0.000 0.905 20 E CB 0.450 29.853 29.700 -0.495 0.000 0.884 20 E HN 0.291 nan 8.360 nan 0.000 0.491 21 L N 0.471 121.654 121.223 -0.068 0.000 2.416 21 L HA 0.038 4.375 4.340 -0.004 0.000 0.216 21 L C 2.094 179.050 176.870 0.144 0.000 1.098 21 L CA 0.371 55.242 54.840 0.051 0.000 0.840 21 L CB 0.115 42.162 42.059 -0.020 0.000 0.981 21 L HN -0.029 nan 8.230 nan 0.000 0.462 22 Q N -0.375 119.458 119.800 0.054 0.000 2.472 22 Q HA -0.165 4.173 4.340 -0.004 0.000 0.208 22 Q C 1.774 177.781 176.000 0.012 0.000 0.958 22 Q CA 0.589 56.418 55.803 0.042 0.000 0.932 22 Q CB 0.242 28.989 28.738 0.015 0.000 1.007 22 Q HN 0.433 nan 8.270 nan 0.000 0.508 23 E N 0.790 120.992 120.200 0.005 0.000 2.086 23 E HA -0.154 4.193 4.350 -0.004 0.000 0.190 23 E C 1.563 178.159 176.600 -0.007 0.000 0.975 23 E CA 0.504 56.898 56.400 -0.010 0.000 0.813 23 E CB 0.351 30.038 29.700 -0.021 0.000 0.768 23 E HN 0.245 nan 8.360 nan 0.000 0.457 24 E N -0.236 119.980 120.200 0.027 0.000 2.051 24 E HA -0.101 4.247 4.350 -0.004 0.000 0.192 24 E C 0.691 177.218 176.600 -0.122 0.000 0.991 24 E CA 1.417 57.826 56.400 0.014 0.000 0.799 24 E CB 0.278 30.071 29.700 0.155 0.000 0.748 24 E HN 0.384 nan 8.360 nan 0.000 0.449 25 G N -0.340 108.346 108.800 -0.190 0.000 2.761 25 G HA2 0.016 3.973 3.960 -0.004 0.000 0.230 25 G HA3 0.016 3.973 3.960 -0.004 0.000 0.230 25 G C -0.920 173.643 174.900 -0.561 0.000 1.659 25 G CA -0.577 44.311 45.100 -0.352 0.000 0.998 25 G HN 0.029 nan 8.290 nan 0.000 0.506 26 Y N -0.476 119.810 120.300 -0.024 0.000 2.669 26 Y HA 0.780 5.328 4.550 -0.004 0.000 0.335 26 Y C 0.086 175.975 175.900 -0.019 0.000 1.116 26 Y CA -1.223 56.865 58.100 -0.020 0.000 1.081 26 Y CB 1.697 40.148 38.460 -0.015 0.000 1.297 26 Y HN 0.127 nan 8.280 nan 0.000 0.484 27 E N 1.586 121.891 120.200 0.175 0.000 2.199 27 E HA 0.461 4.809 4.350 -0.004 0.000 0.265 27 E C -1.666 174.990 176.600 0.094 0.000 0.882 27 E CA -0.555 55.900 56.400 0.092 0.000 0.759 27 E CB 1.034 30.764 29.700 0.050 0.000 1.148 27 E HN 0.435 nan 8.360 nan 0.000 0.412 28 I N 3.876 124.486 120.570 0.068 0.000 2.339 28 I HA 0.273 4.441 4.170 -0.004 0.000 0.290 28 I C -0.421 175.734 176.117 0.062 0.000 0.994 28 I CA -0.523 60.812 61.300 0.057 0.000 1.191 28 I CB 1.313 39.323 38.000 0.017 0.000 1.343 28 I HN 0.499 nan 8.210 nan 0.000 0.458 29 D N 5.159 125.618 120.400 0.099 0.000 2.349 29 D HA 0.234 4.872 4.640 -0.004 0.000 0.232 29 D C 0.211 176.523 176.300 0.020 0.000 1.071 29 D CA -0.078 53.972 54.000 0.083 0.000 0.832 29 D CB 1.884 42.788 40.800 0.172 0.000 1.086 29 D HN 0.510 nan 8.370 nan 0.000 0.504 30 T N -0.477 114.076 114.554 -0.000 0.000 2.806 30 T HA 0.712 5.060 4.350 -0.004 0.000 0.290 30 T C 0.027 174.704 174.700 -0.039 0.000 0.966 30 T CA -0.809 61.276 62.100 -0.025 0.000 1.060 30 T CB 1.776 70.632 68.868 -0.020 0.000 0.927 30 T HN 0.262 nan 8.240 nan 0.000 0.485 31 A N 2.433 125.217 122.820 -0.059 0.000 2.354 31 A HA 0.706 5.023 4.320 -0.004 0.000 0.321 31 A C 0.801 178.352 177.584 -0.056 0.000 1.125 31 A CA -0.840 51.158 52.037 -0.064 0.000 0.799 31 A CB 1.261 20.203 19.000 -0.096 0.000 1.293 31 A HN 0.983 nan 8.150 nan 0.000 0.452 32 E N 0.784 120.956 120.200 -0.047 0.000 2.110 32 E HA 0.057 4.405 4.350 -0.004 0.000 0.194 32 E C 0.211 176.785 176.600 -0.043 0.000 0.944 32 E CA 0.389 56.766 56.400 -0.039 0.000 0.899 32 E CB -0.263 29.422 29.700 -0.026 0.000 0.907 32 E HN 0.734 nan 8.360 nan 0.000 0.473 33 N N -0.040 118.636 118.700 -0.040 0.000 2.477 33 N HA 0.265 5.003 4.740 -0.004 0.000 0.284 33 N C 0.914 176.392 175.510 -0.052 0.000 1.182 33 N CA -0.198 52.828 53.050 -0.039 0.000 0.949 33 N CB 1.314 39.786 38.487 -0.025 0.000 1.204 33 N HN 0.100 nan 8.380 nan 0.000 0.526 34 G N -0.655 108.114 108.800 -0.052 0.000 2.470 34 G HA2 -0.252 3.705 3.960 -0.004 0.000 0.220 34 G HA3 -0.252 3.705 3.960 -0.004 0.000 0.220 34 G C 1.005 175.871 174.900 -0.057 0.000 1.121 34 G CA 0.432 45.493 45.100 -0.065 0.000 0.766 34 G HN 0.767 nan 8.290 nan 0.000 0.553 35 E N -0.459 119.722 120.200 -0.032 0.000 2.299 35 E HA 0.040 4.387 4.350 -0.004 0.000 0.193 35 E C 2.067 178.659 176.600 -0.013 0.000 0.998 35 E CA 0.308 56.702 56.400 -0.011 0.000 0.851 35 E CB 0.091 29.794 29.700 0.004 0.000 0.795 35 E HN 0.570 nan 8.360 nan 0.000 0.492 36 E N -1.084 119.097 120.200 -0.032 0.000 2.460 36 E HA 0.100 4.447 4.350 -0.004 0.000 0.200 36 E C 1.547 178.104 176.600 -0.072 0.000 1.011 36 E CA 0.423 56.803 56.400 -0.034 0.000 0.912 36 E CB 0.310 29.995 29.700 -0.026 0.000 0.953 36 E HN 0.236 nan 8.360 nan 0.000 0.494 37 A N 0.659 123.418 122.820 -0.101 0.000 1.968 37 A HA -0.053 4.264 4.320 -0.004 0.000 0.217 37 A C 1.977 179.431 177.584 -0.217 0.000 1.169 37 A CA 0.560 52.505 52.037 -0.153 0.000 0.638 37 A CB -0.292 18.612 19.000 -0.160 0.000 0.812 37 A HN 0.229 nan 8.150 nan 0.000 0.446 38 L N -0.660 120.429 121.223 -0.225 0.000 2.027 38 L HA -0.160 4.177 4.340 -0.004 0.000 0.206 38 L C 2.503 179.098 176.870 -0.458 0.000 1.074 38 L CA 1.520 56.111 54.840 -0.415 0.000 0.745 38 L CB -0.321 41.618 42.059 -0.199 0.000 0.898 38 L HN 0.313 nan 8.230 nan 0.000 0.433 39 K N -0.117 120.219 120.400 -0.107 0.000 2.211 39 K HA -0.141 4.176 4.320 -0.004 0.000 0.203 39 K C 1.720 178.319 176.600 -0.002 0.000 1.050 39 K CA 0.887 57.202 56.287 0.046 0.000 0.945 39 K CB 0.032 32.577 32.500 0.074 0.000 0.732 39 K HN 0.180 nan 8.250 nan 0.000 0.451 40 K N -0.522 119.829 120.400 -0.082 0.000 2.505 40 K HA -0.011 4.307 4.320 -0.004 0.000 0.192 40 K C 0.683 177.176 176.600 -0.180 0.000 1.025 40 K CA 0.307 56.525 56.287 -0.114 0.000 1.086 40 K CB 0.242 32.643 32.500 -0.165 0.000 0.840 40 K HN 0.064 nan 8.250 nan 0.000 0.514 41 F N -1.209 118.548 119.950 -0.321 0.000 2.747 41 F HA 0.137 4.662 4.527 -0.003 0.000 0.305 41 F C 1.133 176.888 175.800 -0.074 0.000 1.065 41 F CA -0.193 57.637 58.000 -0.283 0.000 1.230 41 F CB 0.371 39.123 39.000 -0.414 0.000 1.027 41 F HN -0.155 nan 8.300 nan 0.000 0.607 42 F N 0.816 120.848 119.950 0.137 0.000 2.039 42 F HA -0.064 4.460 4.527 -0.004 0.000 0.294 42 F C 2.358 178.171 175.800 0.021 0.000 1.130 42 F CA 1.416 59.468 58.000 0.086 0.000 1.189 42 F CB -1.334 37.715 39.000 0.082 0.000 0.983 42 F HN -0.022 nan 8.300 nan 0.000 0.471 43 S N -0.359 115.476 115.700 0.225 0.000 2.945 43 S HA 0.627 5.095 4.470 -0.004 0.000 0.227 43 S C 0.215 174.862 174.600 0.077 0.000 1.353 43 S CA 0.071 58.343 58.200 0.120 0.000 1.236 43 S CB -0.490 62.772 63.200 0.103 0.000 1.069 43 S HN 0.395 nan 8.310 nan 0.000 0.509 44 G N 0.898 109.728 108.800 0.050 0.000 2.753 44 G HA2 0.494 4.452 3.960 -0.004 0.000 0.303 44 G HA3 0.494 4.452 3.960 -0.004 0.000 0.303 44 G C -1.774 173.075 174.900 -0.084 0.000 1.242 44 G CA -0.867 44.244 45.100 0.018 0.000 0.810 44 G HN 0.288 nan 8.290 nan 0.000 0.515 45 N N 0.120 118.697 118.700 -0.205 0.000 2.577 45 N HA 0.391 5.129 4.740 -0.004 0.000 0.275 45 N C -2.031 173.198 175.510 -0.469 0.000 1.091 45 N CA -0.172 52.714 53.050 -0.274 0.000 0.843 45 N CB 1.790 40.150 38.487 -0.213 0.000 1.295 45 N HN 0.396 nan 8.380 nan 0.000 0.530 46 Y N 0.204 120.311 120.300 -0.323 0.000 2.338 46 Y HA 0.277 4.825 4.550 -0.004 0.000 0.333 46 Y C 0.747 176.605 175.900 -0.069 0.000 0.968 46 Y CA -0.756 57.227 58.100 -0.195 0.000 1.123 46 Y CB 1.828 40.172 38.460 -0.194 0.000 1.165 46 Y HN 0.293 nan 8.280 nan 0.000 0.452 47 D N 3.484 123.954 120.400 0.116 0.000 2.328 47 D HA 0.185 4.822 4.640 -0.004 0.000 0.221 47 D C -0.529 175.849 176.300 0.129 0.000 1.072 47 D CA 0.755 54.817 54.000 0.103 0.000 0.850 47 D CB 0.705 41.535 40.800 0.051 0.000 0.922 47 D HN 0.346 nan 8.370 nan 0.000 0.516 48 L N -0.539 120.797 121.223 0.189 0.000 2.866 48 L HA 0.336 4.673 4.340 -0.004 0.000 0.262 48 L C -1.966 174.974 176.870 0.117 0.000 0.986 48 L CA -0.702 54.203 54.840 0.108 0.000 0.925 48 L CB 2.434 44.500 42.059 0.011 0.000 1.484 48 L HN -0.291 nan 8.230 nan 0.000 0.414 49 V N 3.177 123.095 119.914 0.005 0.000 2.891 49 V HA 0.644 4.761 4.120 -0.004 0.000 0.304 49 V C -1.455 174.581 176.094 -0.098 0.000 1.171 49 V CA -0.282 61.981 62.300 -0.062 0.000 0.943 49 V CB 2.208 33.930 31.823 -0.168 0.000 1.037 49 V HN 0.592 nan 8.190 nan 0.000 0.427 50 I N 6.996 127.504 120.570 -0.104 0.000 2.406 50 I HA 0.570 4.738 4.170 -0.004 0.000 0.290 50 I C -0.786 175.261 176.117 -0.116 0.000 0.999 50 I CA -0.442 60.791 61.300 -0.110 0.000 1.124 50 I CB 1.701 39.639 38.000 -0.103 0.000 1.289 50 I HN 0.381 nan 8.210 nan 0.000 0.441 51 L N 5.121 126.272 121.223 -0.120 0.000 2.388 51 L HA 0.519 4.856 4.340 -0.004 0.000 0.264 51 L C -0.135 176.664 176.870 -0.117 0.000 0.998 51 L CA -0.681 54.089 54.840 -0.116 0.000 0.817 51 L CB 2.241 44.230 42.059 -0.116 0.000 1.338 51 L HN 0.554 nan 8.230 nan 0.000 0.414 52 D N 0.488 120.817 120.400 -0.119 0.000 2.430 52 D HA 0.441 5.079 4.640 -0.004 0.000 0.285 52 D C 0.416 176.643 176.300 -0.122 0.000 1.210 52 D CA 0.083 53.997 54.000 -0.143 0.000 1.080 52 D CB 1.525 42.231 40.800 -0.156 0.000 1.134 52 D HN 0.419 nan 8.370 nan 0.000 0.562 53 I N -1.169 119.308 120.570 -0.154 0.000 3.557 53 I HA 0.027 4.194 4.170 -0.004 0.000 0.259 53 I C 0.422 176.491 176.117 -0.080 0.000 1.108 53 I CA -0.356 60.886 61.300 -0.097 0.000 1.536 53 I CB 0.107 38.071 38.000 -0.061 0.000 1.727 53 I HN 0.228 nan 8.210 nan 0.000 0.408 57 G N 0.726 109.527 108.800 0.001 0.000 5.064 57 G HA2 -0.131 3.826 3.960 -0.004 0.000 0.277 57 G HA3 -0.131 3.826 3.960 -0.004 0.000 0.277 57 G C -0.276 174.624 174.900 0.000 0.000 1.580 57 G CA 0.218 45.318 45.100 -0.001 0.000 1.109 57 G HN 1.043 nan 8.290 nan 0.000 0.695 58 I N -1.016 119.551 120.570 -0.005 0.000 3.195 58 I HA 0.685 4.853 4.170 -0.004 0.000 0.313 58 I C 0.145 176.256 176.117 -0.009 0.000 1.237 58 I CA -0.585 60.713 61.300 -0.004 0.000 0.963 58 I CB 1.993 39.991 38.000 -0.004 0.000 1.278 58 I HN 0.762 nan 8.210 nan 0.000 0.460 59 S N 0.704 116.402 115.700 -0.004 0.000 2.523 59 S HA 0.327 4.794 4.470 -0.004 0.000 0.275 59 S C 1.166 175.754 174.600 -0.020 0.000 1.281 59 S CA -0.079 58.118 58.200 -0.005 0.000 1.050 59 S CB 1.156 64.363 63.200 0.011 0.000 0.937 59 S HN 1.059 nan 8.310 nan 0.000 0.492 60 G N 2.677 111.457 108.800 -0.034 0.000 2.517 60 G HA2 -0.201 3.757 3.960 -0.004 0.000 0.222 60 G HA3 -0.201 3.757 3.960 -0.004 0.000 0.222 60 G C 1.067 175.947 174.900 -0.032 0.000 1.109 60 G CA 1.112 46.183 45.100 -0.048 0.000 0.746 60 G HN 0.728 nan 8.290 nan 0.000 0.576 61 L N -0.178 121.040 121.223 -0.009 0.000 1.944 61 L HA -0.139 4.198 4.340 -0.004 0.000 0.218 61 L C 2.708 179.576 176.870 -0.004 0.000 1.075 61 L CA 2.056 56.900 54.840 0.006 0.000 0.767 61 L CB -0.652 41.419 42.059 0.020 0.000 0.890 61 L HN 0.242 nan 8.230 nan 0.000 0.434 62 E N -0.278 119.920 120.200 -0.003 0.000 2.153 62 E HA -0.181 4.166 4.350 -0.004 0.000 0.194 62 E C 2.189 178.776 176.600 -0.022 0.000 0.988 62 E CA 1.012 57.410 56.400 -0.005 0.000 0.811 62 E CB 0.120 29.821 29.700 0.001 0.000 0.746 62 E HN 0.254 nan 8.360 nan 0.000 0.466 63 V N 0.983 120.873 119.914 -0.039 0.000 2.255 63 V HA -0.313 3.805 4.120 -0.004 0.000 0.247 63 V C 2.386 178.421 176.094 -0.098 0.000 1.051 63 V CA 1.951 64.208 62.300 -0.071 0.000 1.018 63 V CB -0.814 30.958 31.823 -0.086 0.000 0.641 63 V HN 0.435 nan 8.190 nan 0.000 0.445 64 A N 0.430 123.198 122.820 -0.088 0.000 1.940 64 A HA -0.111 4.206 4.320 -0.004 0.000 0.219 64 A C 2.370 179.907 177.584 -0.078 0.000 1.176 64 A CA 1.900 53.876 52.037 -0.102 0.000 0.631 64 A CB -1.163 17.796 19.000 -0.067 0.000 0.814 64 A HN 0.569 nan 8.150 nan 0.000 0.446 65 G N -0.679 108.096 108.800 -0.041 0.000 2.471 65 G HA2 -0.122 3.835 3.960 -0.004 0.000 0.219 65 G HA3 -0.122 3.835 3.960 -0.004 0.000 0.219 65 G C 1.276 176.169 174.900 -0.012 0.000 1.125 65 G CA 0.840 45.930 45.100 -0.016 0.000 0.775 65 G HN 0.521 nan 8.290 nan 0.000 0.548 66 E N 0.344 120.528 120.200 -0.026 0.000 2.216 66 E HA 0.028 4.376 4.350 -0.004 0.000 0.192 66 E C 2.438 179.031 176.600 -0.012 0.000 0.988 66 E CA 0.287 56.688 56.400 0.002 0.000 0.834 66 E CB 0.020 29.722 29.700 0.003 0.000 0.772 66 E HN 0.572 nan 8.360 nan 0.000 0.479 67 I N 0.362 120.867 120.570 -0.109 0.000 2.716 67 I HA -0.095 4.073 4.170 -0.004 0.000 0.259 67 I C 2.448 178.527 176.117 -0.064 0.000 1.172 67 I CA 0.400 61.589 61.300 -0.185 0.000 1.478 67 I CB -0.044 37.706 38.000 -0.417 0.000 1.104 67 I HN -0.077 nan 8.210 nan 0.000 0.439 68 R N 1.665 122.142 120.500 -0.037 0.000 2.075 68 R HA -0.006 4.332 4.340 -0.004 0.000 0.226 68 R C 2.100 178.418 176.300 0.030 0.000 1.114 68 R CA 1.472 57.570 56.100 -0.004 0.000 0.972 68 R CB -0.154 30.139 30.300 -0.011 0.000 0.869 68 R HN 0.145 nan 8.270 nan 0.000 0.437 69 K N -0.154 120.270 120.400 0.039 0.000 2.057 69 K HA -0.117 4.201 4.320 -0.004 0.000 0.206 69 K C 1.951 178.594 176.600 0.072 0.000 1.050 69 K CA 1.387 57.704 56.287 0.050 0.000 0.935 69 K CB -0.026 32.503 32.500 0.047 0.000 0.715 69 K HN -0.049 nan 8.250 nan 0.000 0.439 70 K N 1.383 121.849 120.400 0.110 0.000 1.965 70 K HA -0.080 4.237 4.320 -0.004 0.000 0.214 70 K C 0.489 177.176 176.600 0.145 0.000 1.042 70 K CA 1.260 57.638 56.287 0.153 0.000 0.950 70 K CB 0.019 32.696 32.500 0.295 0.000 0.733 70 K HN -0.244 nan 8.250 nan 0.000 0.441 71 K N 1.278 121.785 120.400 0.178 0.000 2.273 71 K HA 0.057 4.374 4.320 -0.004 0.000 0.287 71 K C 0.311 176.975 176.600 0.106 0.000 1.089 71 K CA 0.193 56.581 56.287 0.167 0.000 0.909 71 K CB 0.922 33.586 32.500 0.273 0.000 1.123 71 K HN 0.039 nan 8.250 nan 0.000 0.473 72 K N 2.301 122.747 120.400 0.078 0.000 2.063 72 K HA -0.114 4.204 4.320 -0.004 0.000 0.208 72 K C -0.213 176.413 176.600 0.043 0.000 1.048 72 K CA 1.505 57.822 56.287 0.051 0.000 0.928 72 K CB 0.279 32.804 32.500 0.041 0.000 0.713 72 K HN 0.580 nan 8.250 nan 0.000 0.442 73 D N 0.791 121.224 120.400 0.054 0.000 3.179 73 D HA 0.158 4.796 4.640 -0.004 0.000 0.267 73 D C -0.928 175.416 176.300 0.074 0.000 1.348 73 D CA 0.045 54.074 54.000 0.048 0.000 0.897 73 D CB 0.748 41.572 40.800 0.039 0.000 1.062 73 D HN 0.255 nan 8.370 nan 0.000 0.494 74 A N 1.064 123.933 122.820 0.083 0.000 2.279 74 A HA 0.431 4.749 4.320 -0.004 0.000 0.303 74 A C 0.369 177.987 177.584 0.056 0.000 1.108 74 A CA -0.600 51.509 52.037 0.120 0.000 0.830 74 A CB 1.126 20.193 19.000 0.111 0.000 1.106 74 A HN -0.010 nan 8.150 nan 0.000 0.493 75 K N 2.199 122.643 120.400 0.073 0.000 2.347 75 K HA 0.417 4.734 4.320 -0.004 0.000 0.262 75 K C -1.401 175.186 176.600 -0.020 0.000 1.052 75 K CA 0.189 56.490 56.287 0.023 0.000 0.946 75 K CB 0.959 33.484 32.500 0.042 0.000 1.220 75 K HN 0.566 nan 8.250 nan 0.000 0.450 76 I N 4.521 125.059 120.570 -0.052 0.000 2.359 76 I HA 0.322 4.490 4.170 -0.004 0.000 0.284 76 I C 0.030 176.109 176.117 -0.064 0.000 1.018 76 I CA -0.617 60.636 61.300 -0.079 0.000 1.173 76 I CB 0.849 38.792 38.000 -0.095 0.000 1.326 76 I HN 0.369 nan 8.210 nan 0.000 0.462 77 I N 6.888 127.415 120.570 -0.072 0.000 2.315 77 I HA 0.302 4.469 4.170 -0.004 0.000 0.291 77 I C -0.276 175.786 176.117 -0.091 0.000 1.006 77 I CA -0.453 60.802 61.300 -0.075 0.000 1.265 77 I CB 1.297 39.245 38.000 -0.088 0.000 1.387 77 I HN 0.413 nan 8.210 nan 0.000 0.475 78 L N 7.341 128.520 121.223 -0.073 0.000 2.312 78 L HA 0.412 4.750 4.340 -0.004 0.000 0.281 78 L C -0.737 175.962 176.870 -0.285 0.000 1.070 78 L CA -0.503 54.283 54.840 -0.091 0.000 0.805 78 L CB 1.446 43.556 42.059 0.085 0.000 1.174 78 L HN 0.435 nan 8.230 nan 0.000 0.434 79 L N 3.697 124.763 121.223 -0.262 0.000 2.422 79 L HA 0.256 4.593 4.340 -0.004 0.000 0.263 79 L C -0.233 176.495 176.870 -0.236 0.000 1.372 79 L CA 0.181 54.819 54.840 -0.336 0.000 0.857 79 L CB 1.139 43.051 42.059 -0.246 0.000 1.024 79 L HN 0.526 nan 8.230 nan 0.000 0.507 80 T N 0.634 115.060 114.554 -0.214 0.000 2.828 80 T HA 0.541 4.888 4.350 -0.004 0.000 0.290 80 T C 1.505 176.053 174.700 -0.253 0.000 1.019 80 T CA 0.414 62.390 62.100 -0.207 0.000 1.031 80 T CB 1.412 70.187 68.868 -0.154 0.000 1.001 80 T HN 0.639 nan 8.240 nan 0.000 0.531 81 A N 2.146 124.733 122.820 -0.389 0.000 2.121 81 A HA 0.082 4.400 4.320 -0.004 0.000 0.218 81 A C -0.040 177.485 177.584 -0.097 0.000 1.154 81 A CA 1.006 52.862 52.037 -0.300 0.000 0.679 81 A CB -0.449 18.350 19.000 -0.336 0.000 0.795 81 A HN 0.769 nan 8.150 nan 0.000 0.458 82 Y N 0.695 120.965 120.300 -0.049 0.000 2.919 82 Y HA 0.490 5.038 4.550 -0.002 0.000 0.341 82 Y C 0.232 176.026 175.900 -0.177 0.000 1.045 82 Y CA -1.747 56.302 58.100 -0.085 0.000 1.218 82 Y CB -0.272 38.198 38.460 0.017 0.000 1.137 82 Y HN 0.162 nan 8.280 nan 0.000 0.577 83 S N 1.275 116.842 115.700 -0.222 0.000 2.472 83 S HA 0.705 5.173 4.470 -0.004 0.000 0.303 83 S C -0.411 173.940 174.600 -0.416 0.000 1.099 83 S CA -0.473 57.654 58.200 -0.122 0.000 1.077 83 S CB 1.993 65.107 63.200 -0.143 0.000 1.031 83 S HN 0.588 nan 8.310 nan 0.000 0.487 84 H N 1.416 120.631 119.070 0.241 0.000 5.306 84 H HA 0.255 4.809 4.556 -0.003 0.000 0.087 84 H C -1.068 174.135 175.328 -0.209 0.000 1.313 84 H CA -0.121 55.927 56.048 -0.001 0.000 0.335 84 H CB 0.017 29.849 29.762 0.117 0.000 1.663 84 H HN 0.700 nan 8.280 nan 0.000 0.100 85 Y N 1.447 121.859 120.300 0.185 0.000 2.749 85 Y HA 0.279 4.827 4.550 -0.004 0.000 0.343 85 Y C 0.344 176.155 175.900 -0.149 0.000 1.015 85 Y CA -0.736 57.386 58.100 0.037 0.000 1.270 85 Y CB 0.869 39.360 38.460 0.052 0.000 1.097 85 Y HN 0.208 nan 8.280 nan 0.000 0.571 86 R N 1.906 122.166 120.500 -0.401 0.000 3.701 86 R HA -0.227 4.111 4.340 -0.004 0.000 0.137 86 R C -0.167 176.046 176.300 -0.147 0.000 0.381 86 R CA 1.237 57.042 56.100 -0.493 0.000 0.700 86 R CB -0.372 29.782 30.300 -0.245 0.000 1.380 86 R HN 0.750 nan 8.270 nan 0.000 0.416 87 S N 0.216 115.838 115.700 -0.129 0.000 2.847 87 S HA 0.094 4.561 4.470 -0.004 0.000 0.254 87 S C -0.023 174.564 174.600 -0.022 0.000 1.039 87 S CA -0.600 57.579 58.200 -0.035 0.000 1.113 87 S CB 0.624 63.826 63.200 0.005 0.000 1.092 87 S HN 0.567 nan 8.310 nan 0.000 0.620 91 S N 0.791 116.554 115.700 0.105 0.000 2.474 91 S HA -0.029 4.439 4.470 -0.004 0.000 0.235 91 S C 1.320 176.015 174.600 0.159 0.000 0.997 91 S CA 0.247 58.513 58.200 0.111 0.000 0.949 91 S CB -0.603 62.642 63.200 0.076 0.000 0.766 91 S HN 0.720 nan 8.310 nan 0.000 0.517 92 W N 2.153 123.454 121.300 0.000 0.000 2.519 92 W HA 0.096 4.754 4.660 -0.003 0.000 0.266 92 W C 2.196 178.721 176.519 0.009 0.000 1.253 92 W CA 0.765 58.113 57.345 0.005 0.000 1.274 92 W CB -0.198 29.262 29.460 0.001 0.000 1.114 92 W HN 0.475 nan 8.180 nan 0.000 0.596 93 A N 1.093 123.973 122.820 0.100 0.000 1.897 93 A HA 0.148 4.465 4.320 -0.004 0.000 0.215 93 A C 1.409 178.960 177.584 -0.055 0.000 1.181 93 A CA 1.130 53.172 52.037 0.008 0.000 0.620 93 A CB -1.167 17.860 19.000 0.046 0.000 0.821 93 A HN 0.095 nan 8.150 nan 0.000 0.443 94 A N -0.276 122.527 122.820 -0.028 0.000 2.406 94 A HA 0.348 4.666 4.320 -0.004 0.000 0.243 94 A C 0.929 178.460 177.584 -0.087 0.000 1.082 94 A CA 0.335 52.346 52.037 -0.043 0.000 0.786 94 A CB 0.124 19.124 19.000 0.000 0.000 1.029 94 A HN 0.367 nan 8.150 nan 0.000 0.495 95 D N -0.286 120.066 120.400 -0.080 0.000 2.196 95 D HA 0.049 4.687 4.640 -0.004 0.000 0.228 95 D C 0.092 176.349 176.300 -0.072 0.000 1.028 95 D CA 0.984 54.920 54.000 -0.106 0.000 0.924 95 D CB 0.119 40.870 40.800 -0.081 0.000 1.025 95 D HN 0.561 nan 8.370 nan 0.000 0.438 96 E N -0.617 119.566 120.200 -0.028 0.000 2.207 96 E HA 0.176 4.523 4.350 -0.004 0.000 0.270 96 E C -1.097 175.544 176.600 0.068 0.000 0.927 96 E CA -0.678 55.730 56.400 0.013 0.000 0.799 96 E CB 1.858 31.550 29.700 -0.013 0.000 1.172 96 E HN 0.202 nan 8.360 nan 0.000 0.404 97 Y N 1.486 121.770 120.300 -0.027 0.000 2.331 97 Y HA 0.312 4.859 4.550 -0.004 0.000 0.338 97 Y C -0.761 175.113 175.900 -0.044 0.000 0.992 97 Y CA -0.578 57.506 58.100 -0.027 0.000 1.121 97 Y CB 0.975 39.437 38.460 0.003 0.000 1.184 97 Y HN 0.145 nan 8.280 nan 0.000 0.469 98 V N 6.464 125.990 119.914 -0.647 0.000 2.513 98 V HA 0.425 4.542 4.120 -0.004 0.000 0.299 98 V C -0.687 175.036 176.094 -0.618 0.000 1.035 98 V CA -1.100 60.923 62.300 -0.461 0.000 0.889 98 V CB 1.558 33.201 31.823 -0.300 0.000 0.988 98 V HN 0.533 nan 8.190 nan 0.000 0.440 99 V N 3.885 123.599 119.914 -0.334 0.000 2.383 99 V HA 0.301 4.419 4.120 -0.004 0.000 0.275 99 V C 0.415 176.375 176.094 -0.224 0.000 1.036 99 V CA -0.742 61.403 62.300 -0.258 0.000 0.889 99 V CB 1.217 32.937 31.823 -0.171 0.000 0.985 99 V HN 0.856 nan 8.190 nan 0.000 0.459 100 K N 3.610 123.883 120.400 -0.212 0.000 2.278 100 K HA 0.315 4.633 4.320 -0.004 0.000 0.289 100 K C -0.055 176.460 176.600 -0.141 0.000 1.080 100 K CA 0.226 56.410 56.287 -0.172 0.000 0.934 100 K CB 0.287 32.704 32.500 -0.138 0.000 1.093 100 K HN 0.738 nan 8.250 nan 0.000 0.459 101 S N 2.700 118.286 115.700 -0.190 0.000 2.671 101 S HA 0.288 4.755 4.470 -0.004 0.000 0.299 101 S C 0.667 175.079 174.600 -0.313 0.000 1.116 101 S CA -0.921 57.197 58.200 -0.135 0.000 0.912 101 S CB 0.415 63.558 63.200 -0.095 0.000 1.130 101 S HN 0.526 nan 8.310 nan 0.000 0.501 102 F N 1.873 121.604 119.950 -0.365 0.000 2.373 102 F HA 0.142 4.667 4.527 -0.004 0.000 0.300 102 F C 0.745 176.101 175.800 -0.741 0.000 1.080 102 F CA 0.429 58.118 58.000 -0.519 0.000 1.417 102 F CB -0.851 38.011 39.000 -0.231 0.000 1.070 102 F HN 0.415 nan 8.300 nan 0.000 0.546 103 N N 1.197 119.108 118.700 -1.315 0.000 2.438 103 N HA -0.070 4.667 4.740 -0.004 0.000 0.267 103 N C -0.395 174.692 175.510 -0.705 0.000 1.222 103 N CA 0.038 52.478 53.050 -1.017 0.000 0.930 103 N CB -0.190 37.883 38.487 -0.690 0.000 1.083 103 N HN 0.165 nan 8.380 nan 0.000 0.476 104 F N 0.891 120.688 119.950 -0.255 0.000 2.695 104 F HA 0.227 4.752 4.527 -0.004 0.000 0.303 104 F C 0.950 176.677 175.800 -0.121 0.000 1.091 104 F CA -0.349 57.561 58.000 -0.150 0.000 1.300 104 F CB 0.437 39.376 39.000 -0.102 0.000 1.071 104 F HN 0.384 nan 8.300 nan 0.000 0.578 105 D N -0.262 120.129 120.400 -0.015 0.000 2.319 105 D HA -0.029 4.609 4.640 -0.004 0.000 0.230 105 D C 1.887 178.167 176.300 -0.033 0.000 1.094 105 D CA 0.350 54.341 54.000 -0.015 0.000 0.856 105 D CB 0.074 40.853 40.800 -0.036 0.000 0.915 105 D HN 0.368 nan 8.370 nan 0.000 0.517 106 E N -0.179 119.991 120.200 -0.050 0.000 2.175 106 E HA -0.012 4.336 4.350 -0.004 0.000 0.195 106 E C 1.741 178.318 176.600 -0.039 0.000 0.934 106 E CA -0.056 56.313 56.400 -0.052 0.000 0.870 106 E CB 0.227 29.877 29.700 -0.084 0.000 0.838 106 E HN 0.110 nan 8.360 nan 0.000 0.474 107 L N 2.000 123.203 121.223 -0.033 0.000 2.046 107 L HA -0.138 4.199 4.340 -0.004 0.000 0.208 107 L C 2.084 178.939 176.870 -0.024 0.000 1.077 107 L CA 1.783 56.602 54.840 -0.035 0.000 0.747 107 L CB -0.201 41.847 42.059 -0.017 0.000 0.896 107 L HN -0.027 nan 8.230 nan 0.000 0.432 108 K N -0.407 119.996 120.400 0.005 0.000 2.074 108 K HA -0.226 4.092 4.320 -0.004 0.000 0.209 108 K C 1.963 178.578 176.600 0.024 0.000 1.048 108 K CA 2.078 58.379 56.287 0.023 0.000 0.926 108 K CB -0.184 32.342 32.500 0.043 0.000 0.713 108 K HN 0.511 nan 8.250 nan 0.000 0.444 109 E N 0.166 120.372 120.200 0.011 0.000 2.150 109 E HA -0.115 4.233 4.350 -0.004 0.000 0.193 109 E C 1.673 178.276 176.600 0.005 0.000 0.985 109 E CA 0.771 57.177 56.400 0.011 0.000 0.814 109 E CB 0.250 29.952 29.700 0.003 0.000 0.752 109 E HN 0.103 nan 8.360 nan 0.000 0.466 110 K N 0.087 120.481 120.400 -0.011 0.000 2.334 110 K HA 0.085 4.402 4.320 -0.004 0.000 0.195 110 K C 1.990 178.573 176.600 -0.030 0.000 1.045 110 K CA 0.235 56.511 56.287 -0.020 0.000 1.004 110 K CB 0.363 32.844 32.500 -0.031 0.000 0.837 110 K HN 0.013 nan 8.250 nan 0.000 0.510 111 V N 1.376 121.264 119.914 -0.044 0.000 2.453 111 V HA -0.171 3.946 4.120 -0.004 0.000 0.247 111 V C 2.324 178.408 176.094 -0.016 0.000 1.048 111 V CA 1.544 63.797 62.300 -0.078 0.000 1.049 111 V CB -0.241 31.477 31.823 -0.175 0.000 0.672 111 V HN 0.170 nan 8.190 nan 0.000 0.457 112 K N 0.525 120.949 120.400 0.039 0.000 2.097 112 K HA -0.167 4.151 4.320 -0.004 0.000 0.206 112 K C 2.202 178.834 176.600 0.053 0.000 1.049 112 K CA 1.417 57.759 56.287 0.091 0.000 0.933 112 K CB -0.253 32.299 32.500 0.087 0.000 0.717 112 K HN 0.332 nan 8.250 nan 0.000 0.442 113 K N 0.385 120.800 120.400 0.026 0.000 2.002 113 K HA -0.083 4.235 4.320 -0.004 0.000 0.209 113 K C 0.909 177.517 176.600 0.013 0.000 1.048 113 K CA 1.257 57.554 56.287 0.016 0.000 0.930 113 K CB -0.111 32.393 32.500 0.006 0.000 0.714 113 K HN 0.154 nan 8.250 nan 0.000 0.438 114 L N 2.279 123.505 121.223 0.005 0.000 2.873 114 L HA 0.078 4.415 4.340 -0.004 0.000 0.252 114 L C 0.396 177.275 176.870 0.015 0.000 1.266 114 L CA 0.053 54.894 54.840 0.002 0.000 1.111 114 L CB -0.018 42.033 42.059 -0.012 0.000 1.440 114 L HN 0.204 nan 8.230 nan 0.000 0.427 115 L N -1.594 119.646 121.223 0.029 0.000 3.313 115 L HA 0.315 4.653 4.340 -0.004 0.000 0.320 115 L C -0.076 176.816 176.870 0.035 0.000 1.304 115 L CA 0.075 54.940 54.840 0.043 0.000 0.920 115 L CB 0.562 42.668 42.059 0.079 0.000 1.357 115 L HN 0.112 nan 8.230 nan 0.000 0.602 116 S N 0.000 115.714 115.700 0.023 0.000 2.498 116 S HA 0.000 4.468 4.470 -0.004 0.000 0.327 116 S CA 0.000 58.210 58.200 0.017 0.000 1.107 116 S CB 0.000 63.210 63.200 0.016 0.000 0.593 116 S HN 0.000 nan 8.310 nan 0.000 0.517