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 1gou_1_A DATA FIRST_RESID 1 DATA SEQUENCE AVINTFDGVA DYLIRYKRLP NDYITKSQAS ALGWVASKGD LAEVAPGKSI DATA SEQUENCE GGDVFSNREG RLPSAGSRTW READINYVSG FRNADRLVYS SDWLIYKTTD DATA SEQUENCE HYATFTRIR VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.555 177.584 -0.048 0.000 1.274 1 A CA 0.000 52.017 52.037 -0.034 0.000 0.836 1 A CB 0.000 18.991 19.000 -0.015 0.000 0.831 2 V N 0.182 120.051 119.914 -0.074 0.000 4.273 2 V HA -0.231 3.891 4.120 0.004 0.000 0.450 2 V C 0.045 176.094 176.094 -0.074 0.000 0.683 2 V CA 1.744 63.986 62.300 -0.096 0.000 1.815 2 V CB -1.245 30.519 31.823 -0.098 0.000 2.190 2 V HN 0.676 nan 8.190 nan 0.000 0.492 3 I N 5.774 126.295 120.570 -0.082 0.000 2.306 3 I HA 0.428 4.600 4.170 0.004 0.000 0.288 3 I C 0.667 176.781 176.117 -0.004 0.000 1.036 3 I CA -0.127 61.151 61.300 -0.037 0.000 1.221 3 I CB 1.250 39.213 38.000 -0.062 0.000 1.385 3 I HN 0.846 nan 8.210 nan 0.000 0.472 4 N N 3.375 122.072 118.700 -0.006 0.000 2.301 4 N HA 0.022 4.764 4.740 0.004 0.000 0.247 4 N C -0.133 175.351 175.510 -0.043 0.000 1.347 4 N CA -0.406 52.651 53.050 0.013 0.000 0.844 4 N CB 0.203 38.655 38.487 -0.058 0.000 1.332 4 N HN 0.472 nan 8.380 nan 0.000 0.494 5 T N -3.158 111.373 114.554 -0.038 0.000 2.927 5 T HA 0.468 4.820 4.350 0.004 0.000 0.281 5 T C 1.084 175.748 174.700 -0.060 0.000 0.998 5 T CA -0.648 61.402 62.100 -0.083 0.000 1.019 5 T CB 0.595 69.468 68.868 0.008 0.000 1.061 5 T HN -0.077 nan 8.240 nan 0.000 0.518 6 F N 0.543 120.530 119.950 0.063 0.000 2.069 6 F HA -0.107 4.423 4.527 0.004 0.000 0.298 6 F C 2.526 178.360 175.800 0.056 0.000 1.113 6 F CA 1.538 59.575 58.000 0.061 0.000 1.214 6 F CB -0.289 38.742 39.000 0.052 0.000 0.978 6 F HN 0.575 nan 8.300 nan 0.000 0.474 7 D N -0.179 120.368 120.400 0.245 0.000 2.117 7 D HA -0.099 4.543 4.640 0.004 0.000 0.198 7 D C 2.467 178.839 176.300 0.121 0.000 0.982 7 D CA 1.420 55.511 54.000 0.152 0.000 0.828 7 D CB -0.858 40.011 40.800 0.114 0.000 0.967 7 D HN 0.345 nan 8.370 nan 0.000 0.464 8 G N 1.012 109.877 108.800 0.108 0.000 2.446 8 G HA2 -0.219 3.744 3.960 0.004 0.000 0.217 8 G HA3 -0.219 3.744 3.960 0.004 0.000 0.217 8 G C 1.872 176.848 174.900 0.127 0.000 1.168 8 G CA 0.802 45.965 45.100 0.104 0.000 0.771 8 G HN 0.225 nan 8.290 nan 0.000 0.551 9 V N 1.343 121.317 119.914 0.100 0.000 2.379 9 V HA -0.013 4.109 4.120 0.004 0.000 0.245 9 V C 3.286 179.433 176.094 0.088 0.000 1.044 9 V CA 1.760 64.103 62.300 0.072 0.000 1.036 9 V CB -0.713 31.118 31.823 0.013 0.000 0.664 9 V HN 0.476 nan 8.190 nan 0.000 0.453 10 A N 0.159 123.044 122.820 0.109 0.000 1.883 10 A HA -0.263 4.059 4.320 0.004 0.000 0.217 10 A C 1.984 179.615 177.584 0.079 0.000 1.186 10 A CA 2.186 54.286 52.037 0.104 0.000 0.624 10 A CB -0.625 18.451 19.000 0.127 0.000 0.822 10 A HN 0.525 nan 8.150 nan 0.000 0.444 11 D N -2.062 118.389 120.400 0.085 0.000 2.149 11 D HA -0.101 4.541 4.640 0.004 0.000 0.201 11 D C 1.650 177.976 176.300 0.043 0.000 0.972 11 D CA 1.130 55.155 54.000 0.041 0.000 0.835 11 D CB -0.395 40.434 40.800 0.048 0.000 0.966 11 D HN 0.629 nan 8.370 nan 0.000 0.476 12 Y N 1.201 121.509 120.300 0.014 0.000 2.145 12 Y HA -0.165 4.387 4.550 0.004 0.000 0.286 12 Y C 2.246 178.153 175.900 0.011 0.000 1.145 12 Y CA 1.224 59.375 58.100 0.084 0.000 1.148 12 Y CB -0.180 38.351 38.460 0.119 0.000 0.981 12 Y HN -0.105 nan 8.280 nan 0.000 0.507 13 L N -0.420 120.892 121.223 0.148 0.000 2.042 13 L HA -0.283 4.060 4.340 0.004 0.000 0.210 13 L C 2.295 178.966 176.870 -0.332 0.000 1.076 13 L CA 1.606 56.423 54.840 -0.039 0.000 0.749 13 L CB -0.545 41.499 42.059 -0.025 0.000 0.893 13 L HN 0.298 nan 8.230 nan 0.000 0.432 14 I N -0.835 119.580 120.570 -0.259 0.000 2.226 14 I HA -0.300 3.872 4.170 0.004 0.000 0.245 14 I C 2.826 178.644 176.117 -0.499 0.000 1.100 14 I CA 1.256 62.324 61.300 -0.386 0.000 1.374 14 I CB -0.290 37.598 38.000 -0.187 0.000 1.057 14 I HN 0.195 nan 8.210 nan 0.000 0.413 15 R N 0.119 120.326 120.500 -0.488 0.000 2.062 15 R HA -0.144 4.199 4.340 0.004 0.000 0.229 15 R C 1.811 177.600 176.300 -0.852 0.000 1.128 15 R CA 1.706 57.370 56.100 -0.726 0.000 0.960 15 R CB -0.058 29.666 30.300 -0.960 0.000 0.855 15 R HN 0.346 nan 8.270 nan 0.000 0.432 16 Y N -0.237 119.796 120.300 -0.445 0.000 2.444 16 Y HA 0.247 4.799 4.550 0.004 0.000 0.249 16 Y C 0.242 175.974 175.900 -0.281 0.000 1.134 16 Y CA -0.580 57.290 58.100 -0.382 0.000 1.261 16 Y CB 0.955 39.092 38.460 -0.540 0.000 1.143 16 Y HN -0.125 nan 8.280 nan 0.000 0.523 17 K N 0.903 121.124 120.400 -0.299 0.000 3.160 17 K HA -0.215 4.108 4.320 0.004 0.000 0.280 17 K C -0.449 176.221 176.600 0.118 0.000 1.154 17 K CA 1.047 57.132 56.287 -0.338 0.000 0.822 17 K CB -2.065 30.293 32.500 -0.237 0.000 1.239 17 K HN 0.717 nan 8.250 nan 0.000 0.489 18 R N -1.688 118.903 120.500 0.152 0.000 2.716 18 R HA 0.601 4.943 4.340 0.004 0.000 0.271 18 R C -0.418 176.023 176.300 0.235 0.000 1.028 18 R CA -1.215 55.019 56.100 0.223 0.000 0.883 18 R CB 0.803 31.224 30.300 0.203 0.000 1.250 18 R HN -0.061 nan 8.270 nan 0.000 0.465 19 L N 1.666 122.965 121.223 0.126 0.000 2.452 19 L HA 0.356 4.698 4.340 0.004 0.000 0.267 19 L C -1.775 175.103 176.870 0.013 0.000 1.188 19 L CA -1.874 52.965 54.840 -0.001 0.000 0.821 19 L CB 0.381 42.376 42.059 -0.106 0.000 1.102 19 L HN 0.501 nan 8.230 nan 0.000 0.470 20 P HA 0.039 nan 4.420 nan 0.000 0.271 20 P C -0.330 176.920 177.300 -0.085 0.000 1.244 20 P CA -0.232 62.531 63.100 -0.562 0.000 0.793 20 P CB 0.389 31.674 31.700 -0.690 0.000 0.984 21 N N 0.507 119.144 118.700 -0.105 0.000 2.550 21 N HA -0.098 4.644 4.740 0.004 0.000 0.186 21 N C 0.808 176.284 175.510 -0.057 0.000 1.110 21 N CA 0.732 53.760 53.050 -0.038 0.000 0.912 21 N CB -0.508 37.956 38.487 -0.039 0.000 0.968 21 N HN 0.561 nan 8.380 nan 0.000 0.448 22 D N -1.214 119.113 120.400 -0.121 0.000 2.340 22 D HA -0.115 4.527 4.640 0.004 0.000 0.220 22 D C -0.221 175.862 176.300 -0.363 0.000 1.039 22 D CA -0.039 53.821 54.000 -0.233 0.000 0.866 22 D CB -0.250 40.366 40.800 -0.305 0.000 0.913 22 D HN 0.169 nan 8.370 nan 0.000 0.523 23 Y N 1.049 121.304 120.300 -0.075 0.000 2.342 23 Y HA 0.416 4.968 4.550 0.004 0.000 0.334 23 Y C 0.628 176.505 175.900 -0.039 0.000 1.067 23 Y CA -0.976 57.091 58.100 -0.056 0.000 1.128 23 Y CB 1.474 39.913 38.460 -0.035 0.000 1.200 23 Y HN -0.087 nan 8.280 nan 0.000 0.464 24 I N -0.382 120.237 120.570 0.082 0.000 2.730 24 I HA 0.641 4.814 4.170 0.004 0.000 0.298 24 I C -0.116 176.021 176.117 0.035 0.000 1.089 24 I CA -1.091 60.231 61.300 0.037 0.000 1.041 24 I CB 2.158 40.145 38.000 -0.023 0.000 1.235 24 I HN 0.545 nan 8.210 nan 0.000 0.423 25 T N 0.814 115.398 114.554 0.049 0.000 2.766 25 T HA 0.296 4.648 4.350 0.004 0.000 0.295 25 T C 0.824 175.534 174.700 0.016 0.000 1.024 25 T CA -0.373 61.757 62.100 0.049 0.000 1.018 25 T CB 1.167 70.078 68.868 0.072 0.000 1.002 25 T HN 0.791 nan 8.240 nan 0.000 0.532 26 K N 0.422 120.851 120.400 0.048 0.000 2.057 26 K HA -0.119 4.203 4.320 0.004 0.000 0.207 26 K C 2.806 179.526 176.600 0.201 0.000 1.049 26 K CA 1.667 58.022 56.287 0.114 0.000 0.931 26 K CB -0.383 32.256 32.500 0.232 0.000 0.714 26 K HN 0.779 nan 8.250 nan 0.000 0.440 27 S N 0.730 116.518 115.700 0.146 0.000 2.402 27 S HA -0.194 4.279 4.470 0.004 0.000 0.229 27 S C 2.140 176.808 174.600 0.114 0.000 1.021 27 S CA 1.059 59.339 58.200 0.133 0.000 0.974 27 S CB -0.115 63.142 63.200 0.094 0.000 0.800 27 S HN 0.182 nan 8.310 nan 0.000 0.484 28 Q N 2.215 122.066 119.800 0.086 0.000 2.046 28 Q HA 0.191 4.533 4.340 0.004 0.000 0.200 28 Q C 2.219 178.262 176.000 0.073 0.000 0.975 28 Q CA 1.859 57.702 55.803 0.065 0.000 0.836 28 Q CB -1.080 27.684 28.738 0.044 0.000 0.896 28 Q HN 0.619 nan 8.270 nan 0.000 0.428 29 A N -0.433 122.424 122.820 0.062 0.000 1.908 29 A HA -0.209 4.113 4.320 0.004 0.000 0.218 29 A C 2.358 180.101 177.584 0.266 0.000 1.181 29 A CA 1.989 54.073 52.037 0.077 0.000 0.627 29 A CB -0.957 17.951 19.000 -0.153 0.000 0.818 29 A HN 0.430 nan 8.150 nan 0.000 0.445 30 S N -0.391 115.508 115.700 0.331 0.000 2.368 30 S HA -0.061 4.411 4.470 0.004 0.000 0.225 30 S C 2.278 176.968 174.600 0.151 0.000 1.030 30 S CA 1.179 59.540 58.200 0.268 0.000 0.999 30 S CB -0.464 62.861 63.200 0.208 0.000 0.844 30 S HN 0.825 nan 8.310 nan 0.000 0.459 31 A N 1.073 123.963 122.820 0.118 0.000 1.978 31 A HA -0.003 4.319 4.320 0.004 0.000 0.220 31 A C 1.884 179.512 177.584 0.073 0.000 1.170 31 A CA 1.116 53.200 52.037 0.078 0.000 0.636 31 A CB -0.570 18.468 19.000 0.063 0.000 0.810 31 A HN 0.504 nan 8.150 nan 0.000 0.448 32 L N -1.816 119.460 121.223 0.087 0.000 2.558 32 L HA 0.243 4.586 4.340 0.004 0.000 0.225 32 L C 1.575 178.499 176.870 0.089 0.000 1.128 32 L CA 0.570 55.454 54.840 0.075 0.000 0.868 32 L CB -0.042 42.053 42.059 0.060 0.000 1.006 32 L HN 0.562 nan 8.230 nan 0.000 0.454 33 G N -1.572 107.297 108.800 0.115 0.000 2.175 33 G HA2 -0.260 3.703 3.960 0.004 0.000 0.182 33 G HA3 -0.260 3.703 3.960 0.004 0.000 0.182 33 G C -0.256 174.735 174.900 0.151 0.000 1.003 33 G CA -0.568 44.594 45.100 0.102 0.000 0.666 33 G HN 0.219 nan 8.290 nan 0.000 0.506 34 W N 1.676 122.979 121.300 0.004 0.000 2.251 34 W HA 0.529 5.192 4.660 0.004 0.000 0.327 34 W C -0.220 176.307 176.519 0.013 0.000 1.361 34 W CA -0.387 56.960 57.345 0.003 0.000 1.234 34 W CB 0.917 30.377 29.460 -0.001 0.000 1.212 34 W HN 0.296 nan 8.180 nan 0.000 0.557 35 V N 8.627 128.234 119.914 -0.512 0.000 2.443 35 V HA 0.342 4.464 4.120 0.004 0.000 0.293 35 V C 0.946 176.540 176.094 -0.834 0.000 1.021 35 V CA -0.235 61.691 62.300 -0.624 0.000 0.848 35 V CB 0.680 32.351 31.823 -0.254 0.000 0.998 35 V HN 0.833 nan 8.190 nan 0.000 0.424 36 A N 3.777 125.943 122.820 -1.090 0.000 1.940 36 A HA -0.149 4.173 4.320 0.004 0.000 0.219 36 A C 2.292 179.854 177.584 -0.036 0.000 1.176 36 A CA 2.369 54.061 52.037 -0.575 0.000 0.631 36 A CB -0.373 18.382 19.000 -0.409 0.000 0.814 36 A HN 1.119 nan 8.150 nan 0.000 0.446 37 S N -0.377 115.287 115.700 -0.060 0.000 2.447 37 S HA -0.086 4.386 4.470 0.004 0.000 0.233 37 S C 1.588 176.317 174.600 0.214 0.000 1.006 37 S CA 1.281 59.546 58.200 0.108 0.000 0.957 37 S CB -0.249 62.959 63.200 0.015 0.000 0.773 37 S HN 0.647 nan 8.310 nan 0.000 0.507 38 K N 0.717 121.149 120.400 0.052 0.000 2.400 38 K HA 0.226 4.548 4.320 0.004 0.000 0.194 38 K C 1.208 177.700 176.600 -0.179 0.000 1.033 38 K CA 0.374 56.658 56.287 -0.005 0.000 1.021 38 K CB -0.316 32.160 32.500 -0.040 0.000 0.808 38 K HN 0.509 nan 8.250 nan 0.000 0.505 39 G N 4.005 112.666 108.800 -0.232 0.000 2.305 39 G HA2 -0.235 3.727 3.960 0.004 0.000 0.287 39 G HA3 -0.235 3.727 3.960 0.004 0.000 0.287 39 G C 0.074 174.883 174.900 -0.152 0.000 1.036 39 G CA 0.818 45.612 45.100 -0.510 0.000 0.887 39 G HN 0.549 nan 8.290 nan 0.000 0.505 40 D N -0.927 119.515 120.400 0.069 0.000 2.388 40 D HA 0.177 4.819 4.640 0.004 0.000 0.221 40 D C 1.908 178.331 176.300 0.205 0.000 1.133 40 D CA -0.327 53.733 54.000 0.100 0.000 0.831 40 D CB 0.054 40.891 40.800 0.061 0.000 0.962 40 D HN 0.333 nan 8.370 nan 0.000 0.502 41 L N 1.387 122.779 121.223 0.281 0.000 2.042 41 L HA -0.010 4.332 4.340 0.004 0.000 0.210 41 L C 2.256 179.186 176.870 0.100 0.000 1.076 41 L CA 2.056 56.970 54.840 0.123 0.000 0.749 41 L CB -0.817 41.126 42.059 -0.194 0.000 0.893 41 L HN 0.133 nan 8.230 nan 0.000 0.432 42 A N -1.264 121.646 122.820 0.150 0.000 2.015 42 A HA -0.157 4.165 4.320 0.004 0.000 0.219 42 A C 2.068 179.672 177.584 0.033 0.000 1.163 42 A CA 1.589 53.674 52.037 0.080 0.000 0.646 42 A CB -0.446 18.569 19.000 0.024 0.000 0.806 42 A HN 0.533 nan 8.150 nan 0.000 0.448 43 E N -0.588 119.636 120.200 0.040 0.000 2.122 43 E HA -0.057 4.296 4.350 0.004 0.000 0.190 43 E C 2.038 178.657 176.600 0.031 0.000 0.977 43 E CA 1.348 57.762 56.400 0.024 0.000 0.820 43 E CB -0.229 29.482 29.700 0.018 0.000 0.770 43 E HN 0.588 nan 8.360 nan 0.000 0.462 44 V N -2.685 117.262 119.914 0.054 0.000 3.052 44 V HA 0.379 4.501 4.120 0.004 0.000 0.254 44 V C 0.990 177.106 176.094 0.036 0.000 1.100 44 V CA 0.717 63.049 62.300 0.054 0.000 1.112 44 V CB 0.110 31.986 31.823 0.088 0.000 0.738 44 V HN 0.096 nan 8.190 nan 0.000 0.469 45 A N 1.264 124.098 122.820 0.023 0.000 3.266 45 A HA 0.711 5.034 4.320 0.004 0.000 0.310 45 A C -2.915 174.660 177.584 -0.014 0.000 1.066 45 A CA -1.226 50.808 52.037 -0.005 0.000 0.839 45 A CB 0.096 19.080 19.000 -0.027 0.000 1.192 45 A HN 0.361 nan 8.150 nan 0.000 0.496 46 P HA 0.255 nan 4.420 nan 0.000 0.262 46 P C 1.228 178.505 177.300 -0.038 0.000 1.182 46 P CA 2.128 65.216 63.100 -0.020 0.000 0.761 46 P CB 0.783 32.471 31.700 -0.021 0.000 0.795 47 G N 1.345 110.117 108.800 -0.046 0.000 2.184 47 G HA2 -0.219 3.743 3.960 0.004 0.000 0.264 47 G HA3 -0.219 3.743 3.960 0.004 0.000 0.264 47 G C 0.181 175.019 174.900 -0.104 0.000 0.975 47 G CA 0.049 45.106 45.100 -0.072 0.000 0.642 47 G HN 0.513 nan 8.290 nan 0.000 0.536 48 K N 0.555 120.901 120.400 -0.091 0.000 2.095 48 K HA 0.779 5.101 4.320 0.004 0.000 0.252 48 K C -0.065 176.431 176.600 -0.173 0.000 0.977 48 K CA -0.310 55.880 56.287 -0.162 0.000 0.900 48 K CB 1.680 34.097 32.500 -0.138 0.000 1.060 48 K HN 0.153 nan 8.250 nan 0.000 0.449 49 S N 0.924 116.418 115.700 -0.344 0.000 2.570 49 S HA 0.492 4.965 4.470 0.004 0.000 0.286 49 S C -0.199 174.232 174.600 -0.282 0.000 1.099 49 S CA -0.831 57.153 58.200 -0.361 0.000 0.913 49 S CB 1.234 64.172 63.200 -0.437 0.000 1.085 49 S HN 0.307 nan 8.310 nan 0.000 0.480 50 I N 2.498 122.904 120.570 -0.274 0.000 2.556 50 I HA 0.529 4.701 4.170 0.004 0.000 0.284 50 I C 0.911 177.129 176.117 0.169 0.000 1.114 50 I CA 0.633 61.848 61.300 -0.142 0.000 1.418 50 I CB -0.090 37.728 38.000 -0.303 0.000 1.394 50 I HN 0.833 nan 8.210 nan 0.000 0.552 51 G N 2.680 111.618 108.800 0.230 0.000 2.519 51 G HA2 0.507 4.470 3.960 0.004 0.000 0.292 51 G HA3 0.507 4.470 3.960 0.004 0.000 0.292 51 G C -0.024 174.973 174.900 0.160 0.000 1.507 51 G CA 0.150 45.380 45.100 0.217 0.000 0.806 51 G HN 0.938 nan 8.290 nan 0.000 0.523 52 G N -0.335 108.558 108.800 0.154 0.000 2.218 52 G HA2 -0.199 3.764 3.960 0.004 0.000 0.216 52 G HA3 -0.199 3.764 3.960 0.004 0.000 0.216 52 G C 0.027 174.997 174.900 0.117 0.000 0.994 52 G CA 0.377 45.581 45.100 0.172 0.000 0.637 52 G HN 0.820 nan 8.290 nan 0.000 0.505 53 D N 0.786 121.251 120.400 0.108 0.000 2.382 53 D HA 0.341 4.983 4.640 0.004 0.000 0.240 53 D C 1.130 177.476 176.300 0.077 0.000 1.146 53 D CA 0.069 54.123 54.000 0.091 0.000 0.897 53 D CB 1.693 42.555 40.800 0.104 0.000 1.197 53 D HN 0.120 nan 8.370 nan 0.000 0.432 54 V N 2.281 122.229 119.914 0.057 0.000 2.673 54 V HA -0.091 4.032 4.120 0.004 0.000 0.303 54 V C 0.171 176.324 176.094 0.099 0.000 1.046 54 V CA 0.328 62.659 62.300 0.051 0.000 1.126 54 V CB 0.071 31.906 31.823 0.019 0.000 0.934 54 V HN 0.335 nan 8.190 nan 0.000 0.487 55 F N 5.245 125.172 119.950 -0.038 0.000 2.375 55 F HA 0.489 5.018 4.527 0.003 0.000 0.361 55 F C 0.530 176.288 175.800 -0.069 0.000 1.117 55 F CA -0.625 57.335 58.000 -0.067 0.000 1.037 55 F CB 1.262 40.220 39.000 -0.069 0.000 1.192 55 F HN 0.514 nan 8.300 nan 0.000 0.452 56 S N 3.694 119.074 115.700 -0.534 0.000 2.489 56 S HA 0.203 4.675 4.470 0.004 0.000 0.277 56 S C -0.051 174.141 174.600 -0.680 0.000 1.230 56 S CA -0.709 57.264 58.200 -0.378 0.000 1.053 56 S CB 0.841 63.855 63.200 -0.311 0.000 0.955 56 S HN 0.719 nan 8.310 nan 0.000 0.488 57 N N 2.305 120.776 118.700 -0.381 0.000 2.920 57 N HA 0.197 4.940 4.740 0.004 0.000 0.310 57 N C 1.104 176.469 175.510 -0.242 0.000 1.384 57 N CA -0.599 52.227 53.050 -0.374 0.000 1.083 57 N CB -0.061 38.281 38.487 -0.241 0.000 1.389 57 N HN 0.497 nan 8.380 nan 0.000 0.521 58 R N 0.297 120.641 120.500 -0.261 0.000 2.148 58 R HA -0.021 4.322 4.340 0.004 0.000 0.227 58 R C 0.562 176.782 176.300 -0.132 0.000 1.103 58 R CA 0.887 56.888 56.100 -0.165 0.000 0.983 58 R CB 0.003 30.206 30.300 -0.161 0.000 0.874 58 R HN 0.608 nan 8.270 nan 0.000 0.451 59 E N -0.393 119.716 120.200 -0.151 0.000 2.502 59 E HA 0.073 4.425 4.350 0.004 0.000 0.194 59 E C 0.711 177.258 176.600 -0.088 0.000 1.062 59 E CA 0.371 56.710 56.400 -0.102 0.000 0.867 59 E CB 0.143 29.792 29.700 -0.085 0.000 0.888 59 E HN 0.382 nan 8.360 nan 0.000 0.510 60 G N 2.383 111.116 108.800 -0.112 0.000 2.258 60 G HA2 -0.360 3.602 3.960 0.004 0.000 0.274 60 G HA3 -0.360 3.602 3.960 0.004 0.000 0.274 60 G C 0.877 175.703 174.900 -0.122 0.000 1.021 60 G CA 0.551 45.589 45.100 -0.103 0.000 0.798 60 G HN 0.247 nan 8.290 nan 0.000 0.507 61 R N -1.218 119.193 120.500 -0.149 0.000 2.148 61 R HA 0.147 4.489 4.340 0.004 0.000 0.223 61 R C 1.281 177.377 176.300 -0.339 0.000 1.088 61 R CA 0.679 56.695 56.100 -0.140 0.000 0.985 61 R CB -0.007 30.290 30.300 -0.007 0.000 0.880 61 R HN 0.482 nan 8.270 nan 0.000 0.451 62 L N 1.754 122.653 121.223 -0.539 0.000 2.344 62 L HA 0.368 4.710 4.340 0.004 0.000 0.272 62 L C -2.204 174.464 176.870 -0.335 0.000 1.035 62 L CA -2.536 51.842 54.840 -0.771 0.000 0.807 62 L CB 1.279 42.421 42.059 -1.527 0.000 1.237 62 L HN -0.175 nan 8.230 nan 0.000 0.442 63 P HA 0.079 nan 4.420 nan 0.000 0.268 63 P C -0.948 176.472 177.300 0.201 0.000 1.204 63 P CA -0.093 63.046 63.100 0.064 0.000 0.768 63 P CB 0.761 32.538 31.700 0.128 0.000 0.842 64 S N 1.055 116.825 115.700 0.117 0.000 2.565 64 S HA 0.791 5.263 4.470 0.004 0.000 0.290 64 S C -0.172 174.468 174.600 0.066 0.000 1.150 64 S CA -0.307 57.964 58.200 0.117 0.000 1.058 64 S CB 1.302 64.539 63.200 0.062 0.000 1.032 64 S HN 0.666 nan 8.310 nan 0.000 0.510 65 A N 1.261 124.102 122.820 0.035 0.000 2.606 65 A HA 0.788 5.110 4.320 0.004 0.000 0.293 65 A C 0.933 178.505 177.584 -0.021 0.000 1.082 65 A CA -0.347 51.689 52.037 -0.002 0.000 0.685 65 A CB 0.345 19.332 19.000 -0.023 0.000 1.284 65 A HN 0.829 nan 8.150 nan 0.000 0.408 66 G N 0.603 109.389 108.800 -0.022 0.000 2.812 66 G HA2 0.025 3.988 3.960 0.004 0.000 0.218 66 G HA3 0.025 3.988 3.960 0.004 0.000 0.218 66 G C 1.339 176.217 174.900 -0.037 0.000 1.287 66 G CA 1.962 47.048 45.100 -0.025 0.000 0.796 66 G HN 1.959 nan 8.290 nan 0.000 0.649 67 S N -0.091 115.578 115.700 -0.052 0.000 2.685 67 S HA 0.445 4.917 4.470 0.004 0.000 0.240 67 S C 0.974 175.507 174.600 -0.111 0.000 0.967 67 S CA -0.194 57.966 58.200 -0.067 0.000 1.009 67 S CB -0.072 nan 63.200 nan 0.000 0.776 67 S HN 0.418 nan 8.310 nan 0.000 0.467 68 R N 2.119 122.540 120.500 -0.132 0.000 2.254 68 R HA 0.435 4.777 4.340 0.004 0.000 0.318 68 R C -0.214 175.938 176.300 -0.247 0.000 1.031 68 R CA 0.134 56.085 56.100 -0.248 0.000 0.905 68 R CB 0.558 30.692 30.300 -0.275 0.000 1.050 68 R HN 0.355 nan 8.270 nan 0.000 0.456 69 T N 0.285 114.633 114.554 -0.343 0.000 2.910 69 T HA 0.601 4.954 4.350 0.004 0.000 0.287 69 T C -0.874 173.557 174.700 -0.448 0.000 1.050 69 T CA -0.819 61.140 62.100 -0.234 0.000 1.011 69 T CB 1.232 70.022 68.868 -0.129 0.000 1.195 69 T HN 0.593 nan 8.240 nan 0.000 0.540 70 W N -0.333 120.879 121.300 -0.147 0.000 2.936 70 W HA 0.739 5.402 4.660 0.004 0.000 0.338 70 W C 0.116 176.498 176.519 -0.229 0.000 1.121 70 W CA -0.966 56.262 57.345 -0.195 0.000 1.209 70 W CB 2.128 31.567 29.460 -0.036 0.000 1.420 70 W HN 0.601 nan 8.180 nan 0.000 0.516 71 R N 1.078 121.424 120.500 -0.257 0.000 2.867 71 R HA 0.575 4.918 4.340 0.004 0.000 0.268 71 R C -0.836 175.259 176.300 -0.343 0.000 1.014 71 R CA -1.191 54.689 56.100 -0.366 0.000 0.946 71 R CB 2.711 32.617 30.300 -0.657 0.000 1.208 71 R HN 0.644 nan 8.270 nan 0.000 0.477 72 E N 0.195 120.371 120.200 -0.039 0.000 2.369 72 E HA 0.807 5.159 4.350 0.004 0.000 0.270 72 E C -1.653 175.068 176.600 0.202 0.000 0.909 72 E CA -1.227 55.240 56.400 0.112 0.000 0.775 72 E CB 2.274 32.086 29.700 0.187 0.000 1.270 72 E HN 0.566 nan 8.360 nan 0.000 0.445 73 A N 1.752 124.687 122.820 0.192 0.000 2.520 73 A HA 0.482 4.804 4.320 0.004 0.000 0.298 73 A C -1.600 176.068 177.584 0.139 0.000 1.051 73 A CA -0.949 51.146 52.037 0.097 0.000 0.690 73 A CB 1.491 20.374 19.000 -0.194 0.000 1.281 73 A HN 0.628 nan 8.150 nan 0.000 0.402 74 D N 1.178 121.703 120.400 0.209 0.000 2.345 74 D HA 0.512 5.155 4.640 0.004 0.000 0.247 74 D C -0.050 176.351 176.300 0.169 0.000 1.108 74 D CA 0.466 54.561 54.000 0.157 0.000 0.894 74 D CB 0.757 41.610 40.800 0.089 0.000 1.203 74 D HN 0.303 nan 8.370 nan 0.000 0.430 75 I N 2.244 122.824 120.570 0.017 0.000 2.646 75 I HA 0.210 4.383 4.170 0.004 0.000 0.299 75 I C 0.379 176.412 176.117 -0.140 0.000 1.036 75 I CA -0.591 60.613 61.300 -0.159 0.000 1.074 75 I CB 1.675 39.311 38.000 -0.606 0.000 1.258 75 I HN 0.372 nan 8.210 nan 0.000 0.430 76 N N 2.344 120.960 118.700 -0.141 0.000 2.800 76 N HA -0.288 4.454 4.740 0.004 0.000 0.250 76 N C -0.407 175.092 175.510 -0.019 0.000 1.078 76 N CA 0.749 53.743 53.050 -0.093 0.000 0.804 76 N CB -1.705 36.717 38.487 -0.109 0.000 1.135 76 N HN 0.650 nan 8.380 nan 0.000 0.565 77 Y N 0.584 120.832 120.300 -0.086 0.000 2.377 77 Y HA 0.329 4.880 4.550 0.003 0.000 0.330 77 Y C 1.214 177.065 175.900 -0.083 0.000 1.108 77 Y CA 0.116 58.175 58.100 -0.069 0.000 1.308 77 Y CB 0.761 39.176 38.460 -0.075 0.000 1.216 77 Y HN -0.122 nan 8.280 nan 0.000 0.518 78 V N 3.197 122.585 119.914 -0.877 0.000 3.134 78 V HA 0.226 4.348 4.120 0.004 0.000 0.222 78 V C -0.034 175.529 176.094 -0.886 0.000 1.247 78 V CA 0.864 62.774 62.300 -0.650 0.000 1.281 78 V CB 0.298 31.916 31.823 -0.341 0.000 1.169 78 V HN 0.808 nan 8.190 nan 0.000 0.512 79 S N -1.737 113.417 115.700 -0.911 0.000 2.611 79 S HA 0.700 5.172 4.470 0.004 0.000 0.268 79 S C -0.091 174.372 174.600 -0.228 0.000 1.156 79 S CA 0.252 58.148 58.200 -0.508 0.000 0.817 79 S CB 1.376 64.436 63.200 -0.232 0.000 1.122 79 S HN 1.863 nan 8.310 nan 0.000 0.466 80 G N 0.511 109.295 108.800 -0.027 0.000 2.584 80 G HA2 -0.075 3.887 3.960 0.004 0.000 0.229 80 G HA3 -0.075 3.887 3.960 0.004 0.000 0.229 80 G C -0.504 174.437 174.900 0.069 0.000 1.320 80 G CA -0.313 44.749 45.100 -0.063 0.000 0.891 80 G HN 1.184 nan 8.290 nan 0.000 0.573 81 F N 1.736 121.814 119.950 0.213 0.000 2.553 81 F HA 0.396 4.923 4.527 -0.000 0.000 0.356 81 F C 1.879 177.842 175.800 0.273 0.000 1.142 81 F CA 0.151 58.284 58.000 0.221 0.000 1.322 81 F CB 0.430 39.509 39.000 0.132 0.000 1.126 81 F HN 0.446 nan 8.300 nan 0.000 0.599 82 R N 1.792 122.547 120.500 0.424 0.000 2.734 82 R HA 0.021 4.363 4.340 0.004 0.000 0.266 82 R C 0.202 176.659 176.300 0.261 0.000 1.044 82 R CA -0.355 55.911 56.100 0.276 0.000 1.128 82 R CB 0.156 30.560 30.300 0.174 0.000 1.010 82 R HN 0.698 nan 8.270 nan 0.000 0.461 83 N N 0.719 119.560 118.700 0.234 0.000 2.620 83 N HA 0.198 4.940 4.740 0.004 0.000 0.307 83 N C -0.139 175.454 175.510 0.139 0.000 1.316 83 N CA -0.310 52.839 53.050 0.165 0.000 0.931 83 N CB 0.281 38.863 38.487 0.157 0.000 1.116 83 N HN 0.473 nan 8.380 nan 0.000 0.573 84 A N -1.820 121.064 122.820 0.105 0.000 2.348 84 A HA 0.229 4.551 4.320 0.004 0.000 0.224 84 A C -0.568 177.044 177.584 0.046 0.000 1.227 84 A CA -0.144 51.957 52.037 0.107 0.000 0.885 84 A CB -0.403 18.639 19.000 0.071 0.000 0.933 84 A HN 0.577 nan 8.150 nan 0.000 0.506 85 D N 1.097 121.537 120.400 0.067 0.000 2.233 85 D HA 0.532 5.174 4.640 0.004 0.000 0.240 85 D C -0.038 176.300 176.300 0.062 0.000 1.074 85 D CA 0.101 54.169 54.000 0.113 0.000 0.838 85 D CB 1.018 41.871 40.800 0.087 0.000 1.124 85 D HN 0.109 nan 8.370 nan 0.000 0.475 86 R N 1.482 122.060 120.500 0.131 0.000 2.740 86 R HA 0.523 4.865 4.340 0.004 0.000 0.273 86 R C -0.963 175.526 176.300 0.314 0.000 0.998 86 R CA -0.930 55.243 56.100 0.123 0.000 0.900 86 R CB 2.131 32.401 30.300 -0.051 0.000 1.223 86 R HN 0.373 nan 8.270 nan 0.000 0.466 87 L N 1.299 122.690 121.223 0.279 0.000 2.329 87 L HA 0.592 4.935 4.340 0.004 0.000 0.279 87 L C -1.073 175.968 176.870 0.285 0.000 1.014 87 L CA -0.782 54.259 54.840 0.335 0.000 0.814 87 L CB 1.847 44.090 42.059 0.307 0.000 1.257 87 L HN 0.295 nan 8.230 nan 0.000 0.424 88 V N 5.007 125.081 119.914 0.267 0.000 2.487 88 V HA 0.461 4.583 4.120 0.004 0.000 0.298 88 V C -1.131 175.219 176.094 0.427 0.000 1.028 88 V CA -0.520 61.854 62.300 0.124 0.000 0.860 88 V CB 1.316 32.909 31.823 -0.384 0.000 0.991 88 V HN 0.683 nan 8.190 nan 0.000 0.427 89 Y N 2.133 122.627 120.300 0.324 0.000 2.442 89 Y HA 0.843 5.395 4.550 0.004 0.000 0.344 89 Y C 0.115 175.998 175.900 -0.027 0.000 0.976 89 Y CA -0.926 57.313 58.100 0.232 0.000 1.040 89 Y CB 1.661 40.214 38.460 0.155 0.000 1.228 89 Y HN 0.599 nan 8.280 nan 0.000 0.451 90 S N 0.701 116.137 115.700 -0.440 0.000 2.693 90 S HA 0.292 4.765 4.470 0.004 0.000 0.276 90 S C 0.866 174.902 174.600 -0.940 0.000 1.192 90 S CA -0.129 57.409 58.200 -1.103 0.000 0.994 90 S CB 1.243 63.454 63.200 -1.649 0.000 1.012 90 S HN 1.038 nan 8.310 nan 0.000 0.550 91 S N -0.080 115.107 115.700 -0.855 0.000 2.474 91 S HA -0.085 4.388 4.470 0.004 0.000 0.235 91 S C 0.718 174.781 174.600 -0.895 0.000 0.997 91 S CA 0.770 58.504 58.200 -0.777 0.000 0.949 91 S CB -0.719 62.217 63.200 -0.440 0.000 0.766 91 S HN 0.892 nan 8.310 nan 0.000 0.517 92 D N -0.851 119.100 120.400 -0.747 0.000 2.427 92 D HA 0.073 4.716 4.640 0.004 0.000 0.224 92 D C -0.359 175.740 176.300 -0.335 0.000 1.157 92 D CA -0.741 52.984 54.000 -0.458 0.000 0.828 92 D CB -1.233 39.437 40.800 -0.216 0.000 0.974 92 D HN 0.586 nan 8.370 nan 0.000 0.498 93 W N -0.152 121.108 121.300 -0.067 0.000 3.382 93 W HA -0.222 4.440 4.660 0.004 0.000 0.323 93 W C -0.438 176.090 176.519 0.014 0.000 1.237 93 W CA -0.452 56.889 57.345 -0.006 0.000 0.652 93 W CB -2.344 27.110 29.460 -0.009 0.000 2.310 93 W HN 0.053 nan 8.180 nan 0.000 1.304 94 L N 1.584 122.821 121.223 0.024 0.000 2.380 94 L HA 0.471 4.813 4.340 0.004 0.000 0.273 94 L C 0.867 177.909 176.870 0.287 0.000 1.138 94 L CA -0.258 54.672 54.840 0.150 0.000 0.832 94 L CB 0.358 42.546 42.059 0.215 0.000 1.124 94 L HN -0.055 nan 8.230 nan 0.000 0.454 95 I N 2.921 123.648 120.570 0.263 0.000 2.478 95 I HA 0.330 4.502 4.170 0.004 0.000 0.287 95 I C -1.097 175.118 176.117 0.163 0.000 1.042 95 I CA -0.588 60.899 61.300 0.311 0.000 1.067 95 I CB 1.671 39.815 38.000 0.240 0.000 1.233 95 I HN 0.378 nan 8.210 nan 0.000 0.431 96 Y N 4.850 125.275 120.300 0.207 0.000 2.509 96 Y HA 0.521 5.073 4.550 0.004 0.000 0.341 96 Y C -0.027 175.971 175.900 0.163 0.000 1.038 96 Y CA -0.787 57.394 58.100 0.136 0.000 1.089 96 Y CB 2.093 40.569 38.460 0.027 0.000 1.241 96 Y HN 0.439 nan 8.280 nan 0.000 0.468 97 K N -0.232 120.311 120.400 0.238 0.000 2.328 97 K HA 0.812 5.135 4.320 0.004 0.000 0.246 97 K C -1.210 175.450 176.600 0.100 0.000 0.955 97 K CA -0.855 55.492 56.287 0.102 0.000 0.817 97 K CB 2.334 34.585 32.500 -0.414 0.000 1.208 97 K HN 0.563 nan 8.250 nan 0.000 0.432 98 T N 0.120 114.697 114.554 0.037 0.000 2.916 98 T HA 0.285 4.638 4.350 0.004 0.000 0.298 98 T C -0.076 174.601 174.700 -0.039 0.000 1.031 98 T CA -0.472 61.529 62.100 -0.165 0.000 0.993 98 T CB 1.423 70.001 68.868 -0.484 0.000 1.045 98 T HN 0.779 nan 8.240 nan 0.000 0.454 99 T N -0.105 114.411 114.554 -0.062 0.000 3.132 99 T HA 0.258 4.610 4.350 0.004 0.000 0.274 99 T C 0.124 174.818 174.700 -0.009 0.000 1.011 99 T CA -0.079 62.041 62.100 0.033 0.000 0.899 99 T CB -0.118 68.778 68.868 0.048 0.000 1.089 99 T HN 0.633 nan 8.240 nan 0.000 0.543 100 D N -0.024 120.331 120.400 -0.075 0.000 2.819 100 D HA 0.097 4.739 4.640 0.004 0.000 0.326 100 D C 0.264 176.558 176.300 -0.010 0.000 1.408 100 D CA -0.683 53.294 54.000 -0.038 0.000 0.811 100 D CB -1.184 39.586 40.800 -0.050 0.000 1.148 100 D HN 0.425 nan 8.370 nan 0.000 0.457 101 H N 1.022 119.966 119.070 -0.210 0.000 2.756 101 H HA -0.291 4.269 4.556 0.005 0.000 0.315 101 H C -0.666 174.583 175.328 -0.132 0.000 1.210 101 H CA 1.276 57.162 56.048 -0.271 0.000 1.150 101 H CB -1.421 28.304 29.762 -0.062 0.000 1.463 101 H HN 0.506 nan 8.280 nan 0.000 0.427 102 Y N -4.456 115.674 120.300 -0.284 0.000 4.879 102 Y HA -0.354 4.198 4.550 0.003 0.000 0.247 102 Y C 1.653 177.332 175.900 -0.369 0.000 0.985 102 Y CA 1.039 58.893 58.100 -0.410 0.000 2.000 102 Y CB -2.004 36.417 38.460 -0.065 0.000 1.519 102 Y HN 0.427 nan 8.280 nan 0.000 0.613 103 A N 0.118 122.835 122.820 -0.171 0.000 1.872 103 A HA 0.157 4.479 4.320 0.004 0.000 0.214 103 A C 1.394 178.881 177.584 -0.163 0.000 1.187 103 A CA 1.925 53.907 52.037 -0.091 0.000 0.614 103 A CB -0.212 18.763 19.000 -0.042 0.000 0.826 103 A HN 0.680 nan 8.150 nan 0.000 0.442 104 T N -3.974 110.388 114.554 -0.320 0.000 2.906 104 T HA 0.692 5.044 4.350 0.004 0.000 0.295 104 T C -0.880 173.532 174.700 -0.480 0.000 1.061 104 T CA -0.687 61.270 62.100 -0.237 0.000 1.000 104 T CB 1.475 70.288 68.868 -0.092 0.000 1.103 104 T HN 0.077 nan 8.240 nan 0.000 0.486 105 F N 0.098 120.065 119.950 0.028 0.000 2.563 105 F HA 0.694 5.223 4.527 0.004 0.000 0.316 105 F C 0.332 176.207 175.800 0.125 0.000 1.076 105 F CA -0.739 57.302 58.000 0.068 0.000 0.921 105 F CB 2.982 42.009 39.000 0.045 0.000 1.209 105 F HN 0.634 nan 8.300 nan 0.000 0.462 106 T N 1.687 116.432 114.554 0.318 0.000 2.881 106 T HA 0.354 4.706 4.350 0.004 0.000 0.290 106 T C -0.624 174.068 174.700 -0.012 0.000 1.000 106 T CA -0.757 61.423 62.100 0.134 0.000 0.978 106 T CB 1.632 70.495 68.868 -0.009 0.000 0.997 106 T HN 0.527 nan 8.240 nan 0.000 0.443 107 R N 2.930 123.263 120.500 -0.279 0.000 2.442 107 R HA 0.356 4.698 4.340 0.004 0.000 0.291 107 R C 0.973 177.084 176.300 -0.315 0.000 1.069 107 R CA -0.021 55.645 56.100 -0.722 0.000 1.022 107 R CB 0.142 29.985 30.300 -0.761 0.000 0.976 107 R HN 0.813 nan 8.270 nan 0.000 0.443 108 I N -0.469 119.953 120.570 -0.247 0.000 4.456 108 I HA 0.355 4.527 4.170 0.004 0.000 0.329 108 I C 0.007 176.087 176.117 -0.062 0.000 1.313 108 I CA -0.499 60.733 61.300 -0.113 0.000 1.205 108 I CB 0.369 38.327 38.000 -0.070 0.000 1.179 108 I HN 0.321 nan 8.210 nan 0.000 0.419 109 R N 0.000 120.466 120.500 -0.057 0.000 2.786 109 R HA 0.000 4.342 4.340 0.004 0.000 0.208 109 R CA 0.000 56.099 56.100 -0.002 0.000 0.921 109 R CB 0.000 30.335 30.300 0.058 0.000 0.687 109 R HN 0.000 nan 8.270 nan 0.000 0.535