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 3mwh_1_A DATA FIRST_RESID 1 DATA SEQUENCE MKTLMVFDPX XXXXXXXXXT DVDQALVDFS TDVQWLKQCG VQIERFNLAQ DATA SEQUENCE QPMSFVQNEK VKAFIEASGA EGLPLLLLDG ETVMAGRYPK RAELARWFGI DATA SEQUENCE PLDKVGLAP 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.388 176.300 0.147 0.000 1.140 1 M CA 0.000 55.369 55.300 0.115 0.000 0.988 1 M CB 0.000 32.627 32.600 0.046 0.000 1.302 2 K N 0.793 121.331 120.400 0.231 0.000 2.276 2 K HA 0.478 4.826 4.320 0.047 0.000 0.259 2 K C 0.134 176.923 176.600 0.316 0.000 1.001 2 K CA -0.020 56.388 56.287 0.202 0.000 0.927 2 K CB 0.529 33.080 32.500 0.086 0.000 0.969 2 K HN 0.560 nan 8.250 nan 0.000 0.490 3 T N 1.424 116.096 114.554 0.197 0.000 2.929 3 T HA 0.410 4.788 4.350 0.047 0.000 0.284 3 T C -1.038 173.794 174.700 0.221 0.000 1.014 3 T CA -0.646 61.562 62.100 0.180 0.000 1.051 3 T CB 0.749 69.674 68.868 0.096 0.000 1.028 3 T HN 0.226 nan 8.240 nan 0.000 0.485 4 L N 3.254 124.619 121.223 0.237 0.000 2.362 4 L HA 0.675 5.043 4.340 0.047 0.000 0.275 4 L C -1.106 175.865 176.870 0.169 0.000 0.998 4 L CA -0.393 54.600 54.840 0.255 0.000 0.820 4 L CB 1.388 43.711 42.059 0.439 0.000 1.270 4 L HN 0.640 nan 8.230 nan 0.000 0.415 5 M N 5.216 124.916 119.600 0.168 0.000 2.253 5 M HA 0.540 5.048 4.480 0.047 0.000 0.314 5 M C -1.300 175.074 176.300 0.124 0.000 1.019 5 M CA -0.793 54.607 55.300 0.167 0.000 0.932 5 M CB 2.077 34.846 32.600 0.281 0.000 1.606 5 M HN 0.264 nan 8.290 nan 0.000 0.430 6 V N 3.838 123.755 119.914 0.005 0.000 2.384 6 V HA 0.460 4.608 4.120 0.047 0.000 0.287 6 V C -0.975 175.057 176.094 -0.103 0.000 1.020 6 V CA -0.512 61.840 62.300 0.088 0.000 0.850 6 V CB 1.150 33.124 31.823 0.252 0.000 0.987 6 V HN 0.597 nan 8.190 nan 0.000 0.436 7 F N 2.840 122.896 119.950 0.176 0.000 2.361 7 F HA 0.465 5.019 4.527 0.045 0.000 0.364 7 F C 0.577 176.544 175.800 0.278 0.000 1.117 7 F CA -0.485 57.620 58.000 0.176 0.000 1.071 7 F CB 0.967 39.897 39.000 -0.117 0.000 1.188 7 F HN 0.436 nan 8.300 nan 0.000 0.464 8 D N 5.138 125.818 120.400 0.466 0.000 2.193 8 D HA 0.285 4.953 4.640 0.047 0.000 0.249 8 D C -2.148 174.374 176.300 0.370 0.000 1.034 8 D CA -1.207 53.024 54.000 0.385 0.000 0.902 8 D CB 1.617 42.619 40.800 0.337 0.000 1.182 8 D HN 0.140 nan 8.370 nan 0.000 0.436 21 D N 2.672 123.102 120.400 0.050 0.000 2.499 21 D HA 0.440 5.109 4.640 0.047 0.000 0.225 21 D C 0.403 176.729 176.300 0.042 0.000 1.124 21 D CA 0.101 54.126 54.000 0.041 0.000 0.938 21 D CB -0.070 40.749 40.800 0.032 0.000 1.014 21 D HN 0.882 nan 8.370 nan 0.000 0.517 22 V N 0.977 120.919 119.914 0.045 0.000 5.791 22 V HA -0.279 3.869 4.120 0.047 0.000 0.241 22 V C 0.947 177.066 176.094 0.041 0.000 0.700 22 V CA 0.414 62.737 62.300 0.039 0.000 0.848 22 V CB -0.995 30.844 31.823 0.026 0.000 0.947 22 V HN 0.536 nan 8.190 nan 0.000 0.423 23 D N 2.433 122.866 120.400 0.055 0.000 2.003 23 D HA -0.086 4.582 4.640 0.047 0.000 0.251 23 D C 1.407 177.733 176.300 0.044 0.000 1.063 23 D CA 2.588 56.624 54.000 0.059 0.000 0.968 23 D CB 0.482 41.336 40.800 0.090 0.000 1.349 23 D HN 0.964 nan 8.370 nan 0.000 0.514 24 Q N -2.130 117.697 119.800 0.045 0.000 1.907 24 Q HA 0.115 4.483 4.340 0.047 0.000 0.149 24 Q C 1.268 177.291 176.000 0.038 0.000 0.642 24 Q CA 1.175 56.998 55.803 0.032 0.000 0.895 24 Q CB -0.936 27.819 28.738 0.028 0.000 1.074 24 Q HN 0.142 nan 8.270 nan 0.000 0.284 25 A N 1.785 124.641 122.820 0.060 0.000 1.986 25 A HA -0.127 4.222 4.320 0.047 0.000 0.220 25 A C 1.914 179.537 177.584 0.064 0.000 1.171 25 A CA 1.665 53.753 52.037 0.085 0.000 0.640 25 A CB -0.856 18.218 19.000 0.122 0.000 0.811 25 A HN 0.447 nan 8.150 nan 0.000 0.451 26 L N -0.449 120.797 121.223 0.037 0.000 2.012 26 L HA -0.204 4.164 4.340 0.047 0.000 0.210 26 L C 2.786 179.644 176.870 -0.021 0.000 1.073 26 L CA 1.980 56.789 54.840 -0.053 0.000 0.748 26 L CB -0.412 41.656 42.059 0.014 0.000 0.891 26 L HN 0.497 nan 8.230 nan 0.000 0.431 27 V N -2.479 117.437 119.914 0.004 0.000 2.453 27 V HA -0.187 3.961 4.120 0.047 0.000 0.247 27 V C 1.895 177.982 176.094 -0.011 0.000 1.048 27 V CA 1.858 64.155 62.300 -0.006 0.000 1.049 27 V CB -0.482 31.339 31.823 -0.003 0.000 0.672 27 V HN 0.346 nan 8.190 nan 0.000 0.457 28 D N 0.171 120.575 120.400 0.008 0.000 2.144 28 D HA -0.151 4.517 4.640 0.047 0.000 0.199 28 D C 1.801 178.115 176.300 0.024 0.000 0.984 28 D CA 1.923 55.926 54.000 0.006 0.000 0.834 28 D CB -0.451 40.363 40.800 0.023 0.000 0.955 28 D HN 0.618 nan 8.370 nan 0.000 0.465 29 F N 1.498 121.380 119.950 -0.113 0.000 2.134 29 F HA -0.240 4.309 4.527 0.037 0.000 0.299 29 F C 2.441 178.180 175.800 -0.102 0.000 1.097 29 F CA 1.787 59.708 58.000 -0.132 0.000 1.264 29 F CB -0.041 38.745 39.000 -0.356 0.000 1.001 29 F HN -0.031 nan 8.300 nan 0.000 0.479 30 S N -1.356 114.228 115.700 -0.194 0.000 2.428 30 S HA -0.143 4.356 4.470 0.047 0.000 0.230 30 S C 1.832 176.315 174.600 -0.196 0.000 1.014 30 S CA 1.411 59.458 58.200 -0.255 0.000 0.957 30 S CB -0.935 62.201 63.200 -0.108 0.000 0.784 30 S HN 0.415 nan 8.310 nan 0.000 0.499 31 T N 2.332 116.810 114.554 -0.127 0.000 2.777 31 T HA -0.064 4.314 4.350 0.047 0.000 0.266 31 T C 1.307 175.970 174.700 -0.063 0.000 1.040 31 T CA 1.585 63.635 62.100 -0.083 0.000 1.141 31 T CB -0.577 68.252 68.868 -0.065 0.000 0.868 31 T HN 0.461 nan 8.240 nan 0.000 0.444 32 D N 0.792 121.133 120.400 -0.098 0.000 2.178 32 D HA -0.039 4.629 4.640 0.047 0.000 0.202 32 D C 2.220 178.526 176.300 0.010 0.000 0.974 32 D CA 0.511 54.523 54.000 0.019 0.000 0.841 32 D CB -0.434 40.376 40.800 0.016 0.000 0.953 32 D HN 0.204 nan 8.370 nan 0.000 0.478 33 V N 1.748 121.480 119.914 -0.303 0.000 2.295 33 V HA -0.256 3.892 4.120 0.047 0.000 0.246 33 V C 2.544 178.542 176.094 -0.161 0.000 1.049 33 V CA 1.491 63.604 62.300 -0.313 0.000 1.024 33 V CB -0.437 31.103 31.823 -0.471 0.000 0.648 33 V HN 0.220 nan 8.190 nan 0.000 0.447 34 Q N -1.148 118.591 119.800 -0.102 0.000 2.084 34 Q HA -0.278 4.090 4.340 0.047 0.000 0.202 34 Q C 2.015 178.012 176.000 -0.005 0.000 0.978 34 Q CA 2.150 57.918 55.803 -0.057 0.000 0.844 34 Q CB -0.701 28.015 28.738 -0.035 0.000 0.898 34 Q HN 0.850 nan 8.270 nan 0.000 0.426 35 W N 2.127 123.346 121.300 -0.136 0.000 2.318 35 W HA -0.198 4.488 4.660 0.044 0.000 0.313 35 W C 1.751 178.191 176.519 -0.132 0.000 1.221 35 W CA 1.426 58.703 57.345 -0.114 0.000 1.266 35 W CB -0.502 28.899 29.460 -0.100 0.000 1.150 35 W HN 0.055 nan 8.180 nan 0.000 0.496 36 L N 0.714 121.721 121.223 -0.359 0.000 2.093 36 L HA -0.150 4.218 4.340 0.047 0.000 0.208 36 L C 2.616 179.222 176.870 -0.439 0.000 1.085 36 L CA 1.670 56.130 54.840 -0.634 0.000 0.755 36 L CB -0.850 40.865 42.059 -0.574 0.000 0.904 36 L HN -0.084 nan 8.230 nan 0.000 0.435 37 K N 0.104 120.334 120.400 -0.282 0.000 2.025 37 K HA -0.226 4.122 4.320 0.047 0.000 0.207 37 K C 2.138 178.629 176.600 -0.182 0.000 1.049 37 K CA 1.589 57.747 56.287 -0.215 0.000 0.933 37 K CB -0.238 32.168 32.500 -0.158 0.000 0.714 37 K HN 0.384 nan 8.250 nan 0.000 0.438 38 Q N 0.853 120.561 119.800 -0.153 0.000 2.197 38 Q HA -0.172 4.196 4.340 0.047 0.000 0.207 38 Q C 0.674 176.590 176.000 -0.139 0.000 0.984 38 Q CA 1.561 57.296 55.803 -0.113 0.000 0.869 38 Q CB -0.278 28.421 28.738 -0.066 0.000 0.906 38 Q HN 0.447 nan 8.270 nan 0.000 0.426 39 C N -1.133 118.035 119.300 -0.220 0.000 2.787 39 C HA 0.907 5.395 4.460 0.047 0.000 0.265 39 C C 1.127 175.953 174.990 -0.273 0.000 1.190 39 C CA -0.363 58.517 59.018 -0.229 0.000 1.616 39 C CB -0.013 27.570 27.740 -0.262 0.000 1.732 39 C HN 0.755 nan 8.230 nan 0.000 0.433 40 G N 1.831 110.507 108.800 -0.207 0.000 3.079 40 G HA2 -0.209 3.780 3.960 0.047 0.000 0.214 40 G HA3 -0.209 3.780 3.960 0.047 0.000 0.214 40 G C -0.049 174.725 174.900 -0.211 0.000 1.335 40 G CA 0.103 45.087 45.100 -0.194 0.000 0.822 40 G HN 1.138 nan 8.290 nan 0.000 0.545 41 V N 4.439 124.165 119.914 -0.313 0.000 2.614 41 V HA 0.464 4.612 4.120 0.047 0.000 0.291 41 V C 0.572 176.532 176.094 -0.224 0.000 1.049 41 V CA 0.092 62.183 62.300 -0.348 0.000 1.038 41 V CB 1.604 33.027 31.823 -0.667 0.000 0.980 41 V HN 0.688 nan 8.190 nan 0.000 0.481 42 Q N 4.966 124.682 119.800 -0.139 0.000 2.294 42 Q HA 0.596 4.964 4.340 0.047 0.000 0.257 42 Q C -1.009 174.959 176.000 -0.054 0.000 0.955 42 Q CA -0.162 55.593 55.803 -0.080 0.000 0.936 42 Q CB 1.326 30.046 28.738 -0.030 0.000 1.188 42 Q HN 0.634 nan 8.270 nan 0.000 0.420 43 I N 1.789 122.315 120.570 -0.074 0.000 2.534 43 I HA 0.274 4.472 4.170 0.047 0.000 0.288 43 I C -0.556 175.495 176.117 -0.110 0.000 1.077 43 I CA -0.500 60.770 61.300 -0.050 0.000 1.051 43 I CB 2.177 40.135 38.000 -0.070 0.000 1.234 43 I HN 0.520 nan 8.210 nan 0.000 0.425 44 E N 5.831 125.942 120.200 -0.148 0.000 2.199 44 E HA 0.626 5.004 4.350 0.047 0.000 0.269 44 E C -1.022 175.191 176.600 -0.644 0.000 0.899 44 E CA -0.946 55.219 56.400 -0.391 0.000 0.772 44 E CB 2.087 31.587 29.700 -0.334 0.000 1.155 44 E HN 0.388 nan 8.360 nan 0.000 0.408 45 R N 2.132 122.161 120.500 -0.786 0.000 2.711 45 R HA 0.621 4.990 4.340 0.047 0.000 0.284 45 R C -1.031 174.738 176.300 -0.886 0.000 0.968 45 R CA -0.779 54.947 56.100 -0.623 0.000 0.924 45 R CB 1.300 31.479 30.300 -0.203 0.000 1.162 45 R HN 0.381 nan 8.270 nan 0.000 0.465 46 F N 0.857 120.701 119.950 -0.176 0.000 2.581 46 F HA 0.338 4.892 4.527 0.045 0.000 0.311 46 F C -0.191 175.760 175.800 0.251 0.000 1.113 46 F CA -1.020 56.941 58.000 -0.065 0.000 0.935 46 F CB 1.942 40.723 39.000 -0.365 0.000 1.232 46 F HN 0.586 nan 8.300 nan 0.000 0.445 47 N N 0.984 120.011 118.700 0.545 0.000 2.455 47 N HA 0.503 5.272 4.740 0.047 0.000 0.278 47 N C -0.765 174.955 175.510 0.350 0.000 1.291 47 N CA -0.951 52.416 53.050 0.528 0.000 0.780 47 N CB 1.480 40.131 38.487 0.273 0.000 1.520 47 N HN 0.603 nan 8.380 nan 0.000 0.486 48 L N -0.404 120.766 121.223 -0.089 0.000 2.492 48 L HA 0.204 4.572 4.340 0.047 0.000 0.223 48 L C 1.911 178.737 176.870 -0.073 0.000 1.132 48 L CA 0.745 55.388 54.840 -0.329 0.000 0.850 48 L CB -0.335 41.363 42.059 -0.602 0.000 0.966 48 L HN 0.884 nan 8.230 nan 0.000 0.454 49 A N -0.889 121.933 122.820 0.004 0.000 2.021 49 A HA -0.096 4.252 4.320 0.047 0.000 0.216 49 A C 2.053 179.673 177.584 0.059 0.000 1.163 49 A CA 0.952 53.005 52.037 0.028 0.000 0.676 49 A CB 0.063 19.083 19.000 0.033 0.000 0.818 49 A HN 0.451 nan 8.150 nan 0.000 0.453 50 Q N -2.116 117.745 119.800 0.102 0.000 2.471 50 Q HA 0.119 4.487 4.340 0.047 0.000 0.259 50 Q C 0.113 176.205 176.000 0.154 0.000 0.850 50 Q CA 0.366 56.235 55.803 0.110 0.000 0.981 50 Q CB 0.633 29.431 28.738 0.100 0.000 1.180 50 Q HN 0.564 nan 8.270 nan 0.000 0.571 51 Q N 0.172 120.119 119.800 0.244 0.000 2.318 51 Q HA 0.133 4.501 4.340 0.047 0.000 0.371 51 Q C -2.107 174.146 176.000 0.421 0.000 0.896 51 Q CA -1.183 54.812 55.803 0.320 0.000 1.134 51 Q CB 1.020 30.003 28.738 0.408 0.000 1.329 51 Q HN 0.137 nan 8.270 nan 0.000 0.413 52 P HA -0.252 nan 4.420 nan 0.000 0.221 52 P C 1.165 178.650 177.300 0.308 0.000 1.145 52 P CA 1.188 64.435 63.100 0.245 0.000 0.795 52 P CB 0.064 31.800 31.700 0.059 0.000 0.775 53 M N -1.265 118.466 119.600 0.220 0.000 2.213 53 M HA -0.060 4.448 4.480 0.047 0.000 0.263 53 M C 1.792 178.180 176.300 0.146 0.000 1.062 53 M CA 2.111 57.503 55.300 0.153 0.000 1.105 53 M CB -1.389 31.275 32.600 0.106 0.000 1.385 53 M HN -0.278 nan 8.290 nan 0.000 0.417 54 S N 0.486 116.291 115.700 0.175 0.000 2.442 54 S HA -0.009 4.489 4.470 0.047 0.000 0.236 54 S C 1.315 175.866 174.600 -0.082 0.000 1.007 54 S CA 1.091 59.284 58.200 -0.011 0.000 0.965 54 S CB -0.585 62.518 63.200 -0.161 0.000 0.773 54 S HN 0.547 nan 8.310 nan 0.000 0.504 55 F N 0.860 120.826 119.950 0.027 0.000 2.615 55 F HA 0.090 4.643 4.527 0.044 0.000 0.297 55 F C 2.134 177.893 175.800 -0.069 0.000 1.124 55 F CA 0.105 58.083 58.000 -0.037 0.000 1.451 55 F CB -0.313 38.711 39.000 0.040 0.000 1.103 55 F HN 0.147 nan 8.300 nan 0.000 0.569 56 V N -3.170 116.817 119.914 0.121 0.000 2.922 56 V HA 0.009 4.157 4.120 0.047 0.000 0.242 56 V C 1.786 177.876 176.094 -0.006 0.000 1.094 56 V CA 0.658 62.987 62.300 0.049 0.000 1.106 56 V CB -0.639 31.218 31.823 0.058 0.000 0.799 56 V HN 0.192 nan 8.190 nan 0.000 0.474 57 Q N 1.322 121.113 119.800 -0.015 0.000 2.172 57 Q HA 0.033 4.402 4.340 0.047 0.000 0.200 57 Q C 0.980 176.932 176.000 -0.081 0.000 0.964 57 Q CA 0.891 56.672 55.803 -0.038 0.000 0.855 57 Q CB -0.033 28.690 28.738 -0.025 0.000 0.918 57 Q HN 0.679 nan 8.270 nan 0.000 0.444 58 N N 1.045 119.657 118.700 -0.146 0.000 2.408 58 N HA -0.057 4.711 4.740 0.047 0.000 0.257 58 N C 0.367 175.765 175.510 -0.186 0.000 1.064 58 N CA 0.218 53.151 53.050 -0.195 0.000 0.952 58 N CB 1.517 39.816 38.487 -0.314 0.000 1.093 58 N HN 0.010 nan 8.380 nan 0.000 0.490 59 E N 4.051 124.176 120.200 -0.126 0.000 2.110 59 E HA -0.113 4.265 4.350 0.047 0.000 0.193 59 E C 0.953 177.494 176.600 -0.100 0.000 0.988 59 E CA 1.697 58.042 56.400 -0.092 0.000 0.804 59 E CB 0.218 29.880 29.700 -0.063 0.000 0.745 59 E HN 0.607 nan 8.360 nan 0.000 0.458 60 K N -0.800 119.519 120.400 -0.134 0.000 2.167 60 K HA 0.017 4.366 4.320 0.047 0.000 0.203 60 K C 2.015 178.526 176.600 -0.147 0.000 1.052 60 K CA 0.888 57.105 56.287 -0.117 0.000 0.956 60 K CB 0.169 32.586 32.500 -0.139 0.000 0.735 60 K HN -0.014 nan 8.250 nan 0.000 0.451 61 V N 1.834 121.564 119.914 -0.308 0.000 2.379 61 V HA -0.230 3.918 4.120 0.047 0.000 0.245 61 V C 2.306 178.341 176.094 -0.099 0.000 1.044 61 V CA 1.607 63.672 62.300 -0.392 0.000 1.036 61 V CB -0.342 30.887 31.823 -0.991 0.000 0.664 61 V HN 0.312 nan 8.190 nan 0.000 0.453 62 K N 0.795 121.136 120.400 -0.097 0.000 2.026 62 K HA -0.189 4.159 4.320 0.047 0.000 0.208 62 K C 2.176 178.781 176.600 0.009 0.000 1.048 62 K CA 1.744 58.024 56.287 -0.012 0.000 0.929 62 K CB -0.386 32.098 32.500 -0.026 0.000 0.713 62 K HN 0.383 nan 8.250 nan 0.000 0.439 63 A N 0.799 123.618 122.820 -0.002 0.000 1.902 63 A HA -0.161 4.187 4.320 0.047 0.000 0.217 63 A C 2.015 179.616 177.584 0.028 0.000 1.181 63 A CA 1.396 53.436 52.037 0.005 0.000 0.623 63 A CB -0.877 18.123 19.000 -0.000 0.000 0.818 63 A HN 0.548 nan 8.150 nan 0.000 0.443 64 F N 0.995 120.901 119.950 -0.074 0.000 2.095 64 F HA -0.221 4.331 4.527 0.042 0.000 0.298 64 F C 1.989 177.771 175.800 -0.030 0.000 1.104 64 F CA 1.741 59.706 58.000 -0.058 0.000 1.232 64 F CB -0.117 38.835 39.000 -0.081 0.000 0.987 64 F HN 0.157 nan 8.300 nan 0.000 0.475 65 I N 0.515 121.100 120.570 0.024 0.000 2.226 65 I HA -0.279 3.919 4.170 0.047 0.000 0.245 65 I C 2.457 178.493 176.117 -0.135 0.000 1.100 65 I CA 1.620 62.889 61.300 -0.052 0.000 1.374 65 I CB -1.553 36.492 38.000 0.075 0.000 1.057 65 I HN 0.343 nan 8.210 nan 0.000 0.413 66 E N 0.732 120.880 120.200 -0.087 0.000 2.106 66 E HA -0.172 4.206 4.350 0.047 0.000 0.192 66 E C 2.250 178.775 176.600 -0.124 0.000 0.984 66 E CA 1.327 57.677 56.400 -0.083 0.000 0.806 66 E CB 0.217 29.887 29.700 -0.050 0.000 0.750 66 E HN 0.450 nan 8.360 nan 0.000 0.458 67 A N 0.041 122.759 122.820 -0.170 0.000 1.874 67 A HA -0.057 4.291 4.320 0.047 0.000 0.214 67 A C 2.247 179.676 177.584 -0.258 0.000 1.189 67 A CA 1.500 53.429 52.037 -0.181 0.000 0.615 67 A CB -0.347 18.566 19.000 -0.145 0.000 0.830 67 A HN 0.238 nan 8.150 nan 0.000 0.443 68 S N -1.876 113.541 115.700 -0.471 0.000 2.456 68 S HA 0.405 4.903 4.470 0.047 0.000 0.224 68 S C 0.937 175.338 174.600 -0.332 0.000 1.035 68 S CA 1.344 59.236 58.200 -0.514 0.000 0.940 68 S CB -0.344 62.181 63.200 -1.126 0.000 0.799 68 S HN 1.918 nan 8.310 nan 0.000 0.508 69 G N -0.208 108.414 108.800 -0.296 0.000 2.690 69 G HA2 0.090 4.078 3.960 0.047 0.000 0.686 69 G HA3 0.090 4.078 3.960 0.047 0.000 0.686 69 G C 0.492 175.319 174.900 -0.121 0.000 1.277 69 G CA -0.392 44.612 45.100 -0.161 0.000 0.799 69 G HN 0.748 nan 8.290 nan 0.000 0.613 70 A N 0.065 122.859 122.820 -0.043 0.000 2.070 70 A HA 0.118 4.466 4.320 0.047 0.000 0.220 70 A C 1.968 179.582 177.584 0.049 0.000 1.159 70 A CA 2.305 54.356 52.037 0.024 0.000 0.656 70 A CB -0.359 18.635 19.000 -0.011 0.000 0.800 70 A HN 0.941 nan 8.150 nan 0.000 0.453 71 E N -0.244 119.962 120.200 0.010 0.000 2.401 71 E HA -0.047 4.331 4.350 0.047 0.000 0.199 71 E C 1.771 178.399 176.600 0.047 0.000 1.023 71 E CA 0.830 57.242 56.400 0.021 0.000 0.859 71 E CB -0.388 29.310 29.700 -0.003 0.000 0.780 71 E HN 0.576 nan 8.360 nan 0.000 0.523 72 G N -0.034 108.802 108.800 0.059 0.000 2.813 72 G HA2 0.032 4.020 3.960 0.047 0.000 0.209 72 G HA3 0.032 4.020 3.960 0.047 0.000 0.209 72 G C 0.424 175.552 174.900 0.379 0.000 1.150 72 G CA -0.240 44.955 45.100 0.157 0.000 0.785 72 G HN 0.092 nan 8.290 nan 0.000 0.535 73 L N 1.575 122.979 121.223 0.301 0.000 2.464 73 L HA 0.258 4.626 4.340 0.047 0.000 0.264 73 L C -1.544 175.333 176.870 0.011 0.000 1.199 73 L CA -1.730 53.236 54.840 0.210 0.000 0.818 73 L CB 0.812 43.013 42.059 0.237 0.000 1.102 73 L HN 0.002 nan 8.230 nan 0.000 0.473 74 P HA 0.203 nan 4.420 nan 0.000 0.276 74 P C -1.184 176.007 177.300 -0.181 0.000 1.252 74 P CA -0.495 62.505 63.100 -0.166 0.000 0.802 74 P CB 1.454 32.825 31.700 -0.549 0.000 1.035 75 L N 1.702 122.854 121.223 -0.118 0.000 2.362 75 L HA 0.509 4.877 4.340 0.047 0.000 0.275 75 L C -1.431 175.427 176.870 -0.020 0.000 0.998 75 L CA -0.615 54.056 54.840 -0.280 0.000 0.820 75 L CB 1.267 42.953 42.059 -0.622 0.000 1.270 75 L HN 0.113 nan 8.230 nan 0.000 0.415 76 L N 5.852 127.034 121.223 -0.069 0.000 2.356 76 L HA 0.588 4.956 4.340 0.047 0.000 0.277 76 L C -0.907 175.913 176.870 -0.083 0.000 0.996 76 L CA -0.094 54.758 54.840 0.020 0.000 0.822 76 L CB 1.770 43.870 42.059 0.068 0.000 1.256 76 L HN 0.494 nan 8.230 nan 0.000 0.413 77 L N 4.226 125.449 121.223 -0.000 0.000 2.329 77 L HA 0.630 4.998 4.340 0.047 0.000 0.279 77 L C -0.941 175.873 176.870 -0.093 0.000 1.014 77 L CA -0.779 54.021 54.840 -0.066 0.000 0.814 77 L CB 2.065 44.142 42.059 0.030 0.000 1.257 77 L HN 0.380 nan 8.230 nan 0.000 0.424 78 L N 2.836 123.938 121.223 -0.202 0.000 2.349 78 L HA 0.462 4.830 4.340 0.047 0.000 0.278 78 L C -0.296 176.494 176.870 -0.133 0.000 0.996 78 L CA 0.214 54.927 54.840 -0.212 0.000 0.825 78 L CB 1.061 42.829 42.059 -0.485 0.000 1.243 78 L HN 0.520 nan 8.230 nan 0.000 0.412 79 D N 4.555 124.927 120.400 -0.046 0.000 2.733 79 D HA -0.204 4.464 4.640 0.047 0.000 0.232 79 D C 1.189 177.469 176.300 -0.034 0.000 1.161 79 D CA 1.781 55.767 54.000 -0.023 0.000 0.653 79 D CB -0.951 39.830 40.800 -0.031 0.000 1.052 79 D HN 1.218 nan 8.370 nan 0.000 0.424 80 G N -0.773 108.011 108.800 -0.026 0.000 2.162 80 G HA2 -0.356 3.632 3.960 0.047 0.000 0.260 80 G HA3 -0.356 3.632 3.960 0.047 0.000 0.260 80 G C 0.132 174.992 174.900 -0.066 0.000 0.976 80 G CA 0.527 45.610 45.100 -0.028 0.000 0.655 80 G HN 0.476 nan 8.290 nan 0.000 0.533 81 E N 0.763 120.904 120.200 -0.099 0.000 2.175 81 E HA 0.602 4.980 4.350 0.047 0.000 0.278 81 E C 0.408 176.904 176.600 -0.173 0.000 0.969 81 E CA -0.206 56.118 56.400 -0.126 0.000 0.796 81 E CB 0.776 30.393 29.700 -0.139 0.000 1.104 81 E HN 0.089 nan 8.360 nan 0.000 0.395 82 T N 3.055 117.516 114.554 -0.155 0.000 2.829 82 T HA 0.114 4.492 4.350 0.047 0.000 0.293 82 T C 0.982 175.547 174.700 -0.225 0.000 0.970 82 T CA 0.207 62.198 62.100 -0.182 0.000 1.168 82 T CB 0.200 68.979 68.868 -0.148 0.000 0.911 82 T HN 0.423 nan 8.240 nan 0.000 0.535 83 V N 1.178 120.901 119.914 -0.318 0.000 3.604 83 V HA 0.579 4.727 4.120 0.047 0.000 0.277 83 V C 0.075 176.071 176.094 -0.164 0.000 1.399 83 V CA -0.197 61.849 62.300 -0.424 0.000 1.034 83 V CB -0.274 30.897 31.823 -1.086 0.000 0.824 83 V HN 0.817 nan 8.190 nan 0.000 0.439 84 M N 0.437 119.972 119.600 -0.108 0.000 2.569 84 M HA 0.693 5.201 4.480 0.047 0.000 0.287 84 M C -2.380 173.870 176.300 -0.083 0.000 1.130 84 M CA 0.112 55.426 55.300 0.023 0.000 0.885 84 M CB 2.039 34.782 32.600 0.238 0.000 1.759 84 M HN 0.292 nan 8.290 nan 0.000 0.515 85 A N 2.130 124.911 122.820 -0.065 0.000 2.491 85 A HA 0.764 5.112 4.320 0.047 0.000 0.293 85 A C 0.227 177.802 177.584 -0.016 0.000 1.047 85 A CA 0.406 52.360 52.037 -0.138 0.000 0.735 85 A CB 1.266 20.129 19.000 -0.229 0.000 1.281 85 A HN 2.029 nan 8.150 nan 0.000 0.398 86 G N 1.426 110.197 108.800 -0.048 0.000 2.211 86 G HA2 0.019 4.007 3.960 0.047 0.000 0.201 86 G HA3 0.019 4.007 3.960 0.047 0.000 0.201 86 G C 0.095 174.940 174.900 -0.090 0.000 0.997 86 G CA 0.674 45.770 45.100 -0.008 0.000 0.652 86 G HN 1.973 nan 8.290 nan 0.000 0.500 87 R N -1.785 118.608 120.500 -0.178 0.000 2.741 87 R HA 0.680 5.048 4.340 0.047 0.000 0.274 87 R C -1.289 174.810 176.300 -0.335 0.000 1.029 87 R CA -1.165 54.811 56.100 -0.207 0.000 0.880 87 R CB 0.521 30.795 30.300 -0.043 0.000 1.264 87 R HN 0.121 nan 8.270 nan 0.000 0.465 88 Y N 0.530 120.774 120.300 -0.093 0.000 2.376 88 Y HA 0.502 5.071 4.550 0.031 0.000 0.325 88 Y C -1.912 173.951 175.900 -0.062 0.000 1.199 88 Y CA -2.285 55.687 58.100 -0.214 0.000 1.206 88 Y CB 1.109 39.324 38.460 -0.409 0.000 1.229 88 Y HN 0.439 nan 8.280 nan 0.000 0.480 89 P HA 0.134 nan 4.420 nan 0.000 0.278 89 P C -0.862 176.509 177.300 0.118 0.000 1.238 89 P CA -0.599 62.544 63.100 0.071 0.000 0.794 89 P CB 1.096 32.737 31.700 -0.098 0.000 0.955 90 K N 1.882 122.288 120.400 0.008 0.000 2.138 90 K HA 0.139 4.487 4.320 0.047 0.000 0.251 90 K C 1.522 178.110 176.600 -0.019 0.000 1.015 90 K CA -0.367 55.925 56.287 0.007 0.000 0.917 90 K CB 0.539 33.019 32.500 -0.033 0.000 1.021 90 K HN 0.458 nan 8.250 nan 0.000 0.485 91 R N 0.903 121.376 120.500 -0.045 0.000 2.091 91 R HA -0.188 4.180 4.340 0.047 0.000 0.238 91 R C 1.787 178.053 176.300 -0.057 0.000 1.136 91 R CA 1.903 57.945 56.100 -0.097 0.000 0.959 91 R CB -0.234 29.855 30.300 -0.351 0.000 0.856 91 R HN 0.692 nan 8.270 nan 0.000 0.437 92 A N 0.552 123.318 122.820 -0.090 0.000 2.015 92 A HA -0.144 4.204 4.320 0.047 0.000 0.219 92 A C 1.786 179.303 177.584 -0.111 0.000 1.163 92 A CA 1.295 53.293 52.037 -0.065 0.000 0.646 92 A CB -0.241 18.719 19.000 -0.067 0.000 0.806 92 A HN 0.474 nan 8.150 nan 0.000 0.448 93 E N -0.157 119.911 120.200 -0.220 0.000 2.046 93 E HA -0.092 4.286 4.350 0.047 0.000 0.190 93 E C 1.903 178.042 176.600 -0.767 0.000 0.982 93 E CA 0.981 57.075 56.400 -0.509 0.000 0.800 93 E CB -0.257 29.092 29.700 -0.585 0.000 0.756 93 E HN 0.615 nan 8.360 nan 0.000 0.449 94 L N 0.771 121.751 121.223 -0.405 0.000 2.046 94 L HA -0.198 4.170 4.340 0.047 0.000 0.208 94 L C 2.616 179.667 176.870 0.303 0.000 1.077 94 L CA 1.046 55.912 54.840 0.043 0.000 0.747 94 L CB -0.504 41.787 42.059 0.386 0.000 0.896 94 L HN 0.148 nan 8.230 nan 0.000 0.432 95 A N 0.052 123.038 122.820 0.278 0.000 1.908 95 A HA -0.257 4.091 4.320 0.047 0.000 0.218 95 A C 2.461 180.152 177.584 0.178 0.000 1.181 95 A CA 1.857 54.081 52.037 0.313 0.000 0.627 95 A CB -0.618 18.561 19.000 0.299 0.000 0.818 95 A HN 0.376 nan 8.150 nan 0.000 0.445 96 R N -1.670 118.857 120.500 0.045 0.000 2.115 96 R HA -0.167 4.201 4.340 0.047 0.000 0.230 96 R C 1.799 178.178 176.300 0.132 0.000 1.111 96 R CA 1.555 57.682 56.100 0.045 0.000 0.976 96 R CB -0.263 30.025 30.300 -0.021 0.000 0.870 96 R HN 0.671 nan 8.270 nan 0.000 0.445 97 W N -0.105 121.152 121.300 -0.071 0.000 2.418 97 W HA -0.024 4.662 4.660 0.043 0.000 0.292 97 W C 1.559 177.805 176.519 -0.454 0.000 1.213 97 W CA 0.536 57.687 57.345 -0.324 0.000 1.283 97 W CB -0.706 28.423 29.460 -0.551 0.000 1.119 97 W HN 0.048 nan 8.180 nan 0.000 0.542 98 F N 0.138 120.253 119.950 0.275 0.000 2.765 98 F HA 0.321 4.875 4.527 0.045 0.000 0.302 98 F C 2.003 177.851 175.800 0.080 0.000 1.111 98 F CA 0.754 58.834 58.000 0.134 0.000 1.359 98 F CB -0.702 38.339 39.000 0.068 0.000 1.097 98 F HN 0.019 nan 8.300 nan 0.000 0.577 99 G N 1.446 110.369 108.800 0.204 0.000 2.221 99 G HA2 -0.331 3.657 3.960 0.047 0.000 0.265 99 G HA3 -0.331 3.657 3.960 0.047 0.000 0.265 99 G C 0.135 175.114 174.900 0.132 0.000 1.041 99 G CA -0.180 45.003 45.100 0.138 0.000 0.807 99 G HN 0.315 nan 8.290 nan 0.000 0.502 100 I N 2.664 123.332 120.570 0.163 0.000 2.436 100 I HA 0.256 4.454 4.170 0.047 0.000 0.289 100 I C -0.731 175.463 176.117 0.127 0.000 1.083 100 I CA -1.710 59.669 61.300 0.132 0.000 1.372 100 I CB 0.753 38.841 38.000 0.147 0.000 1.408 100 I HN 0.046 nan 8.210 nan 0.000 0.516 101 P HA 0.173 nan 4.420 nan 0.000 0.274 101 P C -0.541 176.809 177.300 0.083 0.000 1.246 101 P CA -0.493 62.654 63.100 0.077 0.000 0.795 101 P CB 0.696 32.430 31.700 0.057 0.000 1.006 102 L N 1.396 122.656 121.223 0.063 0.000 2.490 102 L HA 0.093 4.461 4.340 0.047 0.000 0.274 102 L C 0.889 177.787 176.870 0.048 0.000 1.201 102 L CA 0.139 55.010 54.840 0.052 0.000 0.869 102 L CB -0.252 41.828 42.059 0.035 0.000 1.123 102 L HN 0.282 nan 8.230 nan 0.000 0.484 103 D N 3.038 123.465 120.400 0.046 0.000 2.350 103 D HA 0.138 4.806 4.640 0.047 0.000 0.249 103 D C -0.004 176.310 176.300 0.024 0.000 1.119 103 D CA -0.109 53.913 54.000 0.038 0.000 0.886 103 D CB 1.226 42.047 40.800 0.036 0.000 1.195 103 D HN 0.324 nan 8.370 nan 0.000 0.437 104 K N 0.889 121.302 120.400 0.021 0.000 2.218 104 K HA 0.185 4.533 4.320 0.047 0.000 0.276 104 K C 0.799 177.405 176.600 0.010 0.000 1.022 104 K CA -0.519 55.777 56.287 0.015 0.000 0.946 104 K CB 1.471 33.979 32.500 0.014 0.000 1.000 104 K HN 0.107 nan 8.250 nan 0.000 0.468 105 V N 1.143 121.061 119.914 0.007 0.000 2.523 105 V HA 0.327 4.476 4.120 0.047 0.000 0.226 105 V C 0.535 176.632 176.094 0.004 0.000 1.107 105 V CA 0.571 62.873 62.300 0.004 0.000 1.121 105 V CB -0.257 31.567 31.823 0.001 0.000 0.753 105 V HN 1.002 nan 8.190 nan 0.000 0.497 106 G N 0.436 109.239 108.800 0.004 0.000 2.491 106 G HA2 0.101 4.089 3.960 0.047 0.000 0.508 106 G HA3 0.101 4.089 3.960 0.047 0.000 0.508 106 G C -0.778 174.123 174.900 0.003 0.000 1.143 106 G CA -0.304 44.799 45.100 0.004 0.000 1.277 106 G HN 0.697 nan 8.290 nan 0.000 0.599 107 L N -1.024 120.201 121.223 0.003 0.000 1.891 107 L HA 0.199 4.567 4.340 0.047 0.000 0.591 107 L C 0.282 177.153 176.870 0.002 0.000 1.018 107 L CA 0.009 54.850 54.840 0.002 0.000 1.249 107 L CB -1.072 40.989 42.059 0.002 0.000 2.132 107 L HN 1.815 nan 8.230 nan 0.000 1.072 108 A N 3.724 126.545 122.820 0.002 0.000 2.312 108 A HA 0.950 5.298 4.320 0.047 0.000 0.326 108 A C -1.231 176.354 177.584 0.002 0.000 1.172 108 A CA -1.008 51.030 52.037 0.001 0.000 0.821 108 A CB 0.375 19.376 19.000 0.001 0.000 1.166 108 A HN 0.582 nan 8.150 nan 0.000 0.493 109 P HA 0.000 nan 4.420 nan 0.000 0.216 109 P CA 0.000 63.101 63.100 0.001 0.000 0.800 109 P CB 0.000 31.701 31.700 0.001 0.000 0.726