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 1wz3_1_A DATA FIRST_RESID 10 DATA SEQUENCE QKIVVHLRAT GGAPILKQSK FKVSGSDKFA NVIDFLRRQL HSDSLFVYVN DATA SEQUENCE SAFSPNPDES VIDLYNNFGF DGKLVVNYAC SMAW 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 10 Q HA 0.000 nan 4.340 nan 0.000 0.214 10 Q C 0.000 176.003 176.000 0.006 0.000 1.003 10 Q CA 0.000 55.805 55.803 0.003 0.000 1.022 10 Q CB 0.000 28.739 28.738 0.002 0.000 1.108 11 K N 1.795 122.198 120.400 0.006 0.000 2.183 11 K HA 0.790 5.120 4.320 0.016 0.000 0.274 11 K C -0.554 176.053 176.600 0.012 0.000 1.009 11 K CA -0.781 55.512 56.287 0.010 0.000 0.888 11 K CB 1.189 33.695 32.500 0.010 0.000 1.078 11 K HN 0.692 nan 8.250 nan 0.000 0.459 12 I N 3.987 124.568 120.570 0.019 0.000 2.412 12 I HA 0.274 4.454 4.170 0.016 0.000 0.296 12 I C -0.268 175.868 176.117 0.033 0.000 0.987 12 I CA -1.075 60.236 61.300 0.019 0.000 1.180 12 I CB 1.620 39.635 38.000 0.024 0.000 1.340 12 I HN 0.220 nan 8.210 nan 0.000 0.455 13 V N 6.927 126.854 119.914 0.021 0.000 2.455 13 V HA 0.240 4.370 4.120 0.016 0.000 0.273 13 V C 0.254 176.380 176.094 0.055 0.000 1.045 13 V CA -0.423 61.905 62.300 0.047 0.000 0.976 13 V CB 1.470 33.297 31.823 0.006 0.000 0.993 13 V HN 0.431 nan 8.190 nan 0.000 0.475 14 V N 5.510 125.518 119.914 0.156 0.000 2.448 14 V HA 0.417 4.547 4.120 0.016 0.000 0.295 14 V C -0.287 176.021 176.094 0.357 0.000 1.025 14 V CA -0.627 61.778 62.300 0.175 0.000 0.859 14 V CB 1.428 33.322 31.823 0.118 0.000 0.988 14 V HN 0.860 nan 8.190 nan 0.000 0.431 15 H N 5.096 124.219 119.070 0.088 0.000 2.511 15 H HA 0.512 5.077 4.556 0.015 0.000 0.328 15 H C -0.790 174.589 175.328 0.084 0.000 1.044 15 H CA -0.826 55.278 56.048 0.093 0.000 1.212 15 H CB 1.770 31.565 29.762 0.055 0.000 1.428 15 H HN 0.438 nan 8.280 nan 0.000 0.483 16 L N 4.112 125.456 121.223 0.202 0.000 2.265 16 L HA 0.377 4.727 4.340 0.016 0.000 0.288 16 L C 0.340 177.265 176.870 0.091 0.000 1.058 16 L CA -0.211 54.708 54.840 0.131 0.000 0.809 16 L CB 0.918 43.072 42.059 0.158 0.000 1.179 16 L HN 0.424 nan 8.230 nan 0.000 0.429 17 R N 3.176 123.702 120.500 0.045 0.000 2.409 17 R HA 0.627 4.977 4.340 0.016 0.000 0.313 17 R C -0.586 175.712 176.300 -0.003 0.000 0.953 17 R CA -0.470 55.643 56.100 0.021 0.000 0.849 17 R CB 1.523 31.826 30.300 0.006 0.000 1.171 17 R HN 0.735 nan 8.270 nan 0.000 0.458 18 A N 2.995 125.828 122.820 0.022 0.000 2.440 18 A HA 0.425 4.755 4.320 0.016 0.000 0.251 18 A C -0.000 177.600 177.584 0.028 0.000 1.089 18 A CA 0.035 52.091 52.037 0.031 0.000 0.779 18 A CB 0.569 19.595 19.000 0.044 0.000 1.022 18 A HN 0.847 nan 8.150 nan 0.000 0.492 19 T N -1.898 112.682 114.554 0.044 0.000 2.812 19 T HA 0.624 4.984 4.350 0.016 0.000 0.294 19 T C 0.662 175.405 174.700 0.073 0.000 1.159 19 T CA 0.152 62.279 62.100 0.046 0.000 1.008 19 T CB 1.089 69.985 68.868 0.047 0.000 1.289 19 T HN 2.384 nan 8.240 nan 0.000 0.514 20 G N -0.285 108.555 108.800 0.066 0.000 2.258 20 G HA2 0.186 4.156 3.960 0.016 0.000 0.274 20 G HA3 0.186 4.156 3.960 0.016 0.000 0.274 20 G C 1.303 176.249 174.900 0.077 0.000 1.021 20 G CA 0.901 46.044 45.100 0.071 0.000 0.798 20 G HN 2.538 nan 8.290 nan 0.000 0.507 21 G N -2.070 106.779 108.800 0.081 0.000 2.148 21 G HA2 0.152 4.122 3.960 0.016 0.000 0.254 21 G HA3 0.152 4.122 3.960 0.016 0.000 0.254 21 G C 0.864 175.804 174.900 0.066 0.000 0.981 21 G CA 1.132 46.275 45.100 0.071 0.000 0.670 21 G HN 2.308 nan 8.290 nan 0.000 0.528 22 A N 0.149 123.012 122.820 0.071 0.000 2.406 22 A HA 0.653 4.983 4.320 0.016 0.000 0.243 22 A C -1.171 176.447 177.584 0.055 0.000 1.082 22 A CA -0.519 51.559 52.037 0.069 0.000 0.786 22 A CB 0.064 19.113 19.000 0.081 0.000 1.029 22 A HN 0.228 nan 8.150 nan 0.000 0.495 23 P HA 0.192 nan 4.420 nan 0.000 0.268 23 P C -0.723 176.601 177.300 0.040 0.000 1.204 23 P CA 0.359 63.484 63.100 0.041 0.000 0.768 23 P CB 0.261 31.982 31.700 0.035 0.000 0.842 24 I N 3.456 124.050 120.570 0.040 0.000 2.395 24 I HA 0.154 4.334 4.170 0.016 0.000 0.289 24 I C 0.386 176.529 176.117 0.044 0.000 1.023 24 I CA -0.401 60.924 61.300 0.042 0.000 1.350 24 I CB 0.389 38.411 38.000 0.038 0.000 1.409 24 I HN 0.092 nan 8.210 nan 0.000 0.507 25 L N 6.644 127.902 121.223 0.059 0.000 2.307 25 L HA 0.284 4.634 4.340 0.016 0.000 0.282 25 L C 1.421 178.331 176.870 0.068 0.000 1.051 25 L CA -0.419 54.466 54.840 0.076 0.000 0.804 25 L CB 1.393 43.531 42.059 0.132 0.000 1.197 25 L HN 0.644 nan 8.230 nan 0.000 0.431 26 K N 2.547 122.980 120.400 0.056 0.000 2.057 26 K HA -0.146 4.184 4.320 0.016 0.000 0.207 26 K C 0.790 177.398 176.600 0.015 0.000 1.049 26 K CA 1.598 57.902 56.287 0.029 0.000 0.931 26 K CB 0.171 32.685 32.500 0.024 0.000 0.714 26 K HN 0.694 nan 8.250 nan 0.000 0.440 27 Q N 0.662 120.494 119.800 0.054 0.000 2.465 27 Q HA 0.254 4.603 4.340 0.016 0.000 0.237 27 Q C 0.088 176.156 176.000 0.114 0.000 1.051 27 Q CA -0.339 55.453 55.803 -0.017 0.000 0.874 27 Q CB 1.137 29.870 28.738 -0.009 0.000 1.207 27 Q HN 0.308 nan 8.270 nan 0.000 0.508 28 S N 0.463 116.173 115.700 0.016 0.000 2.539 28 S HA 0.154 4.634 4.470 0.016 0.000 0.221 28 S C 0.079 174.722 174.600 0.071 0.000 0.987 28 S CA 0.020 58.307 58.200 0.145 0.000 0.929 28 S CB 0.371 63.598 63.200 0.045 0.000 0.832 28 S HN 0.678 nan 8.310 nan 0.000 0.492 29 K N 1.203 121.458 120.400 -0.242 0.000 2.323 29 K HA 0.591 4.921 4.320 0.016 0.000 0.259 29 K C -1.465 174.873 176.600 -0.436 0.000 0.947 29 K CA -0.284 55.854 56.287 -0.248 0.000 0.819 29 K CB 1.333 33.600 32.500 -0.387 0.000 1.109 29 K HN 0.008 nan 8.250 nan 0.000 0.429 30 F N 0.729 120.664 119.950 -0.025 0.000 2.650 30 F HA 0.594 5.131 4.527 0.016 0.000 0.320 30 F C 0.162 175.949 175.800 -0.022 0.000 1.091 30 F CA -0.949 57.009 58.000 -0.069 0.000 0.962 30 F CB 1.471 40.364 39.000 -0.179 0.000 1.363 30 F HN 0.315 nan 8.300 nan 0.000 0.482 31 K N 0.422 120.913 120.400 0.152 0.000 2.426 31 K HA 0.856 5.186 4.320 0.016 0.000 0.254 31 K C -1.899 174.740 176.600 0.064 0.000 0.936 31 K CA -0.766 55.570 56.287 0.081 0.000 0.801 31 K CB 1.642 34.165 32.500 0.039 0.000 1.139 31 K HN 0.751 nan 8.250 nan 0.000 0.424 32 V N 0.965 120.904 119.914 0.041 0.000 3.007 32 V HA 0.625 4.755 4.120 0.016 0.000 0.311 32 V C -0.297 175.805 176.094 0.014 0.000 1.120 32 V CA -0.538 61.770 62.300 0.013 0.000 0.980 32 V CB 2.454 34.267 31.823 -0.016 0.000 1.033 32 V HN 0.986 nan 8.190 nan 0.000 0.429 33 S N 3.540 119.245 115.700 0.007 0.000 2.537 33 S HA 0.211 4.690 4.470 0.016 0.000 0.286 33 S C 1.337 175.946 174.600 0.015 0.000 1.299 33 S CA 0.320 58.526 58.200 0.009 0.000 1.067 33 S CB 1.271 64.474 63.200 0.006 0.000 0.864 33 S HN 1.227 nan 8.310 nan 0.000 0.494 34 G N 2.154 110.964 108.800 0.017 0.000 2.450 34 G HA2 -0.227 3.742 3.960 0.016 0.000 0.220 34 G HA3 -0.227 3.742 3.960 0.016 0.000 0.220 34 G C 1.512 176.426 174.900 0.024 0.000 1.130 34 G CA 0.934 46.047 45.100 0.021 0.000 0.760 34 G HN 0.791 nan 8.290 nan 0.000 0.557 35 S N 0.143 115.854 115.700 0.018 0.000 2.515 35 S HA 0.026 4.505 4.470 0.016 0.000 0.231 35 S C 0.456 175.070 174.600 0.023 0.000 0.987 35 S CA 0.154 58.366 58.200 0.018 0.000 0.936 35 S CB -0.006 63.201 63.200 0.013 0.000 0.766 35 S HN 0.230 nan 8.310 nan 0.000 0.528 36 D N 2.803 123.217 120.400 0.022 0.000 2.443 36 D HA 0.238 4.887 4.640 0.016 0.000 0.239 36 D C 0.124 176.450 176.300 0.044 0.000 1.136 36 D CA 0.374 54.386 54.000 0.021 0.000 0.879 36 D CB 0.508 41.311 40.800 0.005 0.000 1.195 36 D HN 0.061 nan 8.370 nan 0.000 0.443 37 K N 1.896 122.320 120.400 0.041 0.000 2.218 37 K HA 0.067 4.397 4.320 0.016 0.000 0.276 37 K C 0.802 177.464 176.600 0.103 0.000 1.022 37 K CA -0.395 55.936 56.287 0.074 0.000 0.946 37 K CB 0.374 32.905 32.500 0.052 0.000 1.000 37 K HN 0.387 nan 8.250 nan 0.000 0.468 38 F N 2.292 122.238 119.950 -0.007 0.000 2.373 38 F HA -0.211 4.325 4.527 0.016 0.000 0.300 38 F C 1.765 177.561 175.800 -0.007 0.000 1.080 38 F CA 1.336 59.331 58.000 -0.008 0.000 1.417 38 F CB -0.130 38.870 39.000 0.001 0.000 1.070 38 F HN 0.705 nan 8.300 nan 0.000 0.546 39 A N 0.085 122.912 122.820 0.011 0.000 1.978 39 A HA -0.263 4.067 4.320 0.016 0.000 0.220 39 A C 2.091 179.596 177.584 -0.132 0.000 1.170 39 A CA 2.069 54.073 52.037 -0.055 0.000 0.636 39 A CB -1.018 17.980 19.000 -0.003 0.000 0.810 39 A HN 0.606 nan 8.150 nan 0.000 0.448 40 N N -0.321 118.301 118.700 -0.130 0.000 2.120 40 N HA -0.109 4.641 4.740 0.016 0.000 0.188 40 N C 1.543 176.934 175.510 -0.200 0.000 1.024 40 N CA 1.296 54.268 53.050 -0.130 0.000 0.852 40 N CB -0.188 38.238 38.487 -0.103 0.000 1.003 40 N HN 0.310 nan 8.380 nan 0.000 0.424 41 V N 1.726 121.418 119.914 -0.370 0.000 2.358 41 V HA -0.171 3.959 4.120 0.016 0.000 0.246 41 V C 2.135 178.006 176.094 -0.373 0.000 1.047 41 V CA 1.295 63.323 62.300 -0.453 0.000 1.035 41 V CB -0.431 30.924 31.823 -0.780 0.000 0.658 41 V HN 0.281 nan 8.190 nan 0.000 0.452 42 I N 0.578 120.865 120.570 -0.472 0.000 2.163 42 I HA -0.280 3.900 4.170 0.016 0.000 0.243 42 I C 2.360 178.388 176.117 -0.149 0.000 1.085 42 I CA 2.249 63.389 61.300 -0.265 0.000 1.347 42 I CB -0.449 37.439 38.000 -0.186 0.000 1.044 42 I HN 0.378 nan 8.210 nan 0.000 0.408 43 D N 0.543 120.868 120.400 -0.126 0.000 2.144 43 D HA -0.241 4.409 4.640 0.016 0.000 0.200 43 D C 2.017 178.270 176.300 -0.079 0.000 0.978 43 D CA 1.039 54.987 54.000 -0.086 0.000 0.833 43 D CB -0.078 40.685 40.800 -0.062 0.000 0.961 43 D HN 0.261 nan 8.370 nan 0.000 0.470 44 F N 0.634 120.458 119.950 -0.210 0.000 2.102 44 F HA -0.065 4.472 4.527 0.016 0.000 0.298 44 F C 1.866 177.543 175.800 -0.205 0.000 1.105 44 F CA 1.265 59.132 58.000 -0.223 0.000 1.239 44 F CB -0.286 38.524 39.000 -0.316 0.000 0.991 44 F HN -0.021 nan 8.300 nan 0.000 0.474 45 L N 0.185 121.308 121.223 -0.168 0.000 2.056 45 L HA -0.198 4.152 4.340 0.016 0.000 0.207 45 L C 3.043 179.767 176.870 -0.244 0.000 1.078 45 L CA 1.553 56.264 54.840 -0.216 0.000 0.749 45 L CB -1.173 40.839 42.059 -0.079 0.000 0.901 45 L HN 0.175 nan 8.230 nan 0.000 0.433 46 R N 0.630 121.016 120.500 -0.190 0.000 2.105 46 R HA -0.161 4.189 4.340 0.016 0.000 0.239 46 R C 2.178 178.338 176.300 -0.233 0.000 1.135 46 R CA 1.812 57.813 56.100 -0.163 0.000 0.967 46 R CB -1.229 29.000 30.300 -0.117 0.000 0.861 46 R HN 0.434 nan 8.270 nan 0.000 0.442 47 R N -0.276 120.040 120.500 -0.307 0.000 2.073 47 R HA -0.024 4.325 4.340 0.016 0.000 0.229 47 R C 2.503 178.440 176.300 -0.604 0.000 1.120 47 R CA 1.100 56.971 56.100 -0.382 0.000 0.967 47 R CB -0.005 30.104 30.300 -0.319 0.000 0.862 47 R HN 0.430 nan 8.270 nan 0.000 0.436 48 Q N 0.604 120.031 119.800 -0.622 0.000 2.119 48 Q HA -0.044 4.306 4.340 0.016 0.000 0.201 48 Q C 2.006 177.734 176.000 -0.453 0.000 0.972 48 Q CA 1.213 56.672 55.803 -0.575 0.000 0.847 48 Q CB 0.108 28.484 28.738 -0.602 0.000 0.903 48 Q HN 0.384 nan 8.270 nan 0.000 0.433 49 L N -0.565 120.451 121.223 -0.346 0.000 2.585 49 L HA 0.104 4.454 4.340 0.016 0.000 0.226 49 L C -0.274 176.559 176.870 -0.062 0.000 1.113 49 L CA -0.106 54.640 54.840 -0.156 0.000 0.876 49 L CB -0.081 41.931 42.059 -0.079 0.000 1.072 49 L HN 0.301 nan 8.230 nan 0.000 0.468 50 H N 0.094 119.115 119.070 -0.082 0.000 2.756 50 H HA -0.141 4.425 4.556 0.017 0.000 0.315 50 H C 0.162 175.460 175.328 -0.050 0.000 1.210 50 H CA 0.861 56.870 56.048 -0.063 0.000 1.150 50 H CB -1.410 28.322 29.762 -0.049 0.000 1.463 50 H HN 0.345 nan 8.280 nan 0.000 0.427 51 S N -0.397 115.305 115.700 0.003 0.000 2.540 51 S HA 0.310 4.790 4.470 0.016 0.000 0.275 51 S C 0.354 174.930 174.600 -0.040 0.000 1.123 51 S CA -0.729 57.466 58.200 -0.008 0.000 0.907 51 S CB 1.682 64.878 63.200 -0.008 0.000 1.081 51 S HN 0.206 nan 8.310 nan 0.000 0.476 52 D N 2.115 122.491 120.400 -0.040 0.000 2.369 52 D HA 0.235 4.885 4.640 0.016 0.000 0.211 52 D C -0.088 176.165 176.300 -0.078 0.000 1.077 52 D CA 0.255 54.223 54.000 -0.054 0.000 0.842 52 D CB 0.660 41.436 40.800 -0.040 0.000 0.947 52 D HN 0.363 nan 8.370 nan 0.000 0.509 53 S N 0.548 116.190 115.700 -0.097 0.000 2.617 53 S HA 0.269 4.748 4.470 0.016 0.000 0.237 53 S C 0.405 174.851 174.600 -0.257 0.000 1.142 53 S CA -0.403 57.695 58.200 -0.170 0.000 1.167 53 S CB 0.790 63.901 63.200 -0.149 0.000 1.068 53 S HN 0.098 nan 8.310 nan 0.000 0.470 54 L N 1.265 122.379 121.223 -0.181 0.000 2.418 54 L HA 0.494 4.844 4.340 0.016 0.000 0.265 54 L C -0.551 176.199 176.870 -0.200 0.000 1.143 54 L CA -0.407 54.357 54.840 -0.127 0.000 0.809 54 L CB 0.461 42.506 42.059 -0.024 0.000 1.124 54 L HN 0.291 nan 8.230 nan 0.000 0.456 55 F N 1.351 121.363 119.950 0.103 0.000 2.405 55 F HA 0.386 4.923 4.527 0.017 0.000 0.355 55 F C -0.036 175.912 175.800 0.245 0.000 1.121 55 F CA -0.532 57.571 58.000 0.172 0.000 1.112 55 F CB 1.363 40.471 39.000 0.179 0.000 1.126 55 F HN -0.045 nan 8.300 nan 0.000 0.481 56 V N 5.411 125.565 119.914 0.400 0.000 2.380 56 V HA 0.415 4.545 4.120 0.016 0.000 0.286 56 V C -0.908 175.433 176.094 0.412 0.000 1.015 56 V CA -0.927 61.559 62.300 0.310 0.000 0.834 56 V CB 0.606 32.558 31.823 0.215 0.000 1.009 56 V HN 0.653 nan 8.190 nan 0.000 0.428 57 Y N 2.967 123.384 120.300 0.195 0.000 2.638 57 Y HA 0.944 5.504 4.550 0.016 0.000 0.339 57 Y C -1.029 174.925 175.900 0.090 0.000 1.084 57 Y CA -1.496 56.682 58.100 0.129 0.000 1.068 57 Y CB 1.853 40.374 38.460 0.103 0.000 1.294 57 Y HN 0.195 nan 8.280 nan 0.000 0.480 58 V N 1.547 121.562 119.914 0.168 0.000 2.769 58 V HA 0.354 4.484 4.120 0.016 0.000 0.312 58 V C -0.770 175.411 176.094 0.145 0.000 1.061 58 V CA -1.204 61.133 62.300 0.062 0.000 0.931 58 V CB 1.917 33.723 31.823 -0.028 0.000 1.010 58 V HN 0.877 nan 8.190 nan 0.000 0.433 59 N N 1.272 120.036 118.700 0.106 0.000 2.525 59 N HA 0.452 5.201 4.740 0.016 0.000 0.271 59 N C -0.570 174.993 175.510 0.088 0.000 1.194 59 N CA -0.017 53.108 53.050 0.126 0.000 0.964 59 N CB 1.037 39.582 38.487 0.096 0.000 1.126 59 N HN 0.648 nan 8.380 nan 0.000 0.452 60 S N 0.560 116.325 115.700 0.109 0.000 2.594 60 S HA 0.673 5.153 4.470 0.016 0.000 0.296 60 S C -1.000 173.681 174.600 0.135 0.000 1.124 60 S CA -0.741 57.517 58.200 0.097 0.000 1.011 60 S CB 0.632 63.885 63.200 0.089 0.000 1.016 60 S HN 0.619 nan 8.310 nan 0.000 0.485 61 A N 3.877 126.751 122.820 0.089 0.000 2.327 61 A HA 0.842 5.172 4.320 0.016 0.000 0.283 61 A C -0.509 177.155 177.584 0.133 0.000 1.127 61 A CA -0.493 51.576 52.037 0.054 0.000 0.810 61 A CB -0.036 18.951 19.000 -0.021 0.000 1.066 61 A HN 1.329 nan 8.150 nan 0.000 0.492 62 F N -0.470 119.425 119.950 -0.090 0.000 2.654 62 F HA 0.672 5.210 4.527 0.018 0.000 0.308 62 F C -0.478 175.259 175.800 -0.105 0.000 1.108 62 F CA -0.777 57.171 58.000 -0.086 0.000 0.957 62 F CB 1.216 40.163 39.000 -0.087 0.000 1.309 62 F HN 0.260 nan 8.300 nan 0.000 0.446 63 S N 3.540 119.171 115.700 -0.115 0.000 2.411 63 S HA 0.474 4.954 4.470 0.016 0.000 0.294 63 S C -2.422 172.121 174.600 -0.095 0.000 1.115 63 S CA -0.871 57.210 58.200 -0.199 0.000 1.071 63 S CB 0.292 63.452 63.200 -0.066 0.000 0.967 63 S HN 0.433 nan 8.310 nan 0.000 0.488 64 P HA 0.071 nan 4.420 nan 0.000 0.268 64 P C -0.097 177.240 177.300 0.061 0.000 1.208 64 P CA -0.393 62.708 63.100 0.001 0.000 0.777 64 P CB 0.376 31.995 31.700 -0.134 0.000 0.875 65 N N 2.888 121.660 118.700 0.120 0.000 2.452 65 N HA 0.018 4.768 4.740 0.016 0.000 0.266 65 N C -1.605 173.935 175.510 0.049 0.000 1.209 65 N CA -1.504 51.593 53.050 0.079 0.000 0.929 65 N CB 0.036 38.576 38.487 0.088 0.000 1.063 65 N HN 0.176 nan 8.380 nan 0.000 0.472 66 P HA -0.085 nan 4.420 nan 0.000 0.219 66 P C 0.348 177.662 177.300 0.023 0.000 1.146 66 P CA 1.036 64.145 63.100 0.016 0.000 0.808 66 P CB 0.280 31.985 31.700 0.007 0.000 0.779 67 D N -1.045 119.373 120.400 0.030 0.000 2.355 67 D HA -0.050 4.600 4.640 0.016 0.000 0.218 67 D C 0.606 176.929 176.300 0.040 0.000 1.004 67 D CA 0.099 54.117 54.000 0.030 0.000 0.880 67 D CB -0.089 40.728 40.800 0.028 0.000 0.911 67 D HN 0.183 nan 8.370 nan 0.000 0.528 68 E N 0.009 120.241 120.200 0.054 0.000 2.331 68 E HA 0.191 4.550 4.350 0.016 0.000 0.272 68 E C -0.132 176.508 176.600 0.066 0.000 1.036 68 E CA -0.510 55.932 56.400 0.070 0.000 0.864 68 E CB 0.704 30.466 29.700 0.103 0.000 1.035 68 E HN 0.148 nan 8.360 nan 0.000 0.408 69 S N 2.210 117.950 115.700 0.067 0.000 2.584 69 S HA 0.013 4.493 4.470 0.016 0.000 0.270 69 S C 1.123 175.773 174.600 0.083 0.000 1.346 69 S CA -0.766 57.471 58.200 0.062 0.000 1.018 69 S CB 1.461 64.694 63.200 0.056 0.000 0.899 69 S HN 0.425 nan 8.310 nan 0.000 0.542 70 V N 2.117 122.073 119.914 0.071 0.000 2.427 70 V HA -0.100 4.030 4.120 0.016 0.000 0.248 70 V C 2.225 178.400 176.094 0.135 0.000 1.051 70 V CA 1.578 63.931 62.300 0.089 0.000 1.048 70 V CB -1.030 30.822 31.823 0.048 0.000 0.666 70 V HN 0.902 nan 8.190 nan 0.000 0.456 71 I N 0.770 121.407 120.570 0.112 0.000 2.226 71 I HA -0.216 3.964 4.170 0.016 0.000 0.245 71 I C 1.989 178.223 176.117 0.195 0.000 1.100 71 I CA 1.767 63.161 61.300 0.156 0.000 1.374 71 I CB -0.488 37.571 38.000 0.099 0.000 1.057 71 I HN 0.269 nan 8.210 nan 0.000 0.413 72 D N 0.192 120.677 120.400 0.143 0.000 2.117 72 D HA -0.136 4.514 4.640 0.016 0.000 0.197 72 D C 2.303 178.707 176.300 0.173 0.000 0.987 72 D CA 1.454 55.530 54.000 0.127 0.000 0.829 72 D CB -0.315 40.547 40.800 0.104 0.000 0.961 72 D HN 0.358 nan 8.370 nan 0.000 0.460 73 L N -0.224 121.143 121.223 0.241 0.000 2.141 73 L HA -0.179 4.171 4.340 0.016 0.000 0.209 73 L C 2.402 179.493 176.870 0.369 0.000 1.094 73 L CA 0.789 55.858 54.840 0.381 0.000 0.763 73 L CB -0.425 41.816 42.059 0.305 0.000 0.908 73 L HN 0.075 nan 8.230 nan 0.000 0.437 74 Y N 1.291 121.688 120.300 0.162 0.000 2.181 74 Y HA -0.219 4.340 4.550 0.015 0.000 0.288 74 Y C 2.431 178.383 175.900 0.085 0.000 1.146 74 Y CA 1.541 59.716 58.100 0.125 0.000 1.164 74 Y CB -0.289 38.218 38.460 0.077 0.000 0.982 74 Y HN 0.191 nan 8.280 nan 0.000 0.515 75 N N 0.470 119.119 118.700 -0.085 0.000 2.309 75 N HA -0.155 4.595 4.740 0.016 0.000 0.182 75 N C 0.936 176.298 175.510 -0.247 0.000 1.018 75 N CA 1.285 54.207 53.050 -0.213 0.000 0.876 75 N CB -0.312 38.143 38.487 -0.053 0.000 0.972 75 N HN 0.501 nan 8.380 nan 0.000 0.434 76 N N -0.737 117.816 118.700 -0.246 0.000 2.325 76 N HA 0.111 4.861 4.740 0.016 0.000 0.182 76 N C 0.299 175.242 175.510 -0.944 0.000 1.088 76 N CA 0.333 53.033 53.050 -0.583 0.000 0.879 76 N CB 0.317 38.388 38.487 -0.694 0.000 0.983 76 N HN 0.240 nan 8.380 nan 0.000 0.471 77 F N -0.653 119.295 119.950 -0.004 0.000 2.925 77 F HA 0.349 4.886 4.527 0.016 0.000 0.355 77 F C 1.441 177.262 175.800 0.034 0.000 1.073 77 F CA -0.695 57.329 58.000 0.040 0.000 1.127 77 F CB 0.114 39.181 39.000 0.111 0.000 1.123 77 F HN -0.214 nan 8.300 nan 0.000 0.551 78 G N 0.631 109.471 108.800 0.067 0.000 2.606 78 G HA2 0.344 4.314 3.960 0.016 0.000 0.252 78 G HA3 0.344 4.314 3.960 0.016 0.000 0.252 78 G C -1.510 173.462 174.900 0.119 0.000 1.206 78 G CA 0.114 45.253 45.100 0.065 0.000 0.861 78 G HN 0.074 nan 8.290 nan 0.000 0.561 79 F N 0.082 120.052 119.950 0.033 0.000 2.628 79 F HA 0.394 4.929 4.527 0.014 0.000 0.309 79 F C -0.209 175.634 175.800 0.073 0.000 1.108 79 F CA -0.732 57.284 58.000 0.027 0.000 0.971 79 F CB 2.063 41.087 39.000 0.041 0.000 1.279 79 F HN 0.643 nan 8.300 nan 0.000 0.441 80 D N 3.987 123.858 120.400 -0.881 0.000 2.708 80 D HA -0.141 4.509 4.640 0.016 0.000 0.236 80 D C 0.947 177.144 176.300 -0.170 0.000 1.146 80 D CA 2.248 55.881 54.000 -0.612 0.000 0.662 80 D CB -1.118 39.304 40.800 -0.629 0.000 1.059 80 D HN 1.715 nan 8.370 nan 0.000 0.428 81 G N -0.146 108.641 108.800 -0.022 0.000 2.148 81 G HA2 -0.315 3.655 3.960 0.016 0.000 0.254 81 G HA3 -0.315 3.655 3.960 0.016 0.000 0.254 81 G C 0.191 175.203 174.900 0.186 0.000 0.981 81 G CA 1.099 46.270 45.100 0.120 0.000 0.670 81 G HN 0.946 nan 8.290 nan 0.000 0.528 82 K N -1.630 118.936 120.400 0.276 0.000 2.555 82 K HA 0.793 5.123 4.320 0.016 0.000 0.279 82 K C -1.428 175.380 176.600 0.348 0.000 0.986 82 K CA -1.424 55.009 56.287 0.245 0.000 0.880 82 K CB 1.871 34.442 32.500 0.118 0.000 1.474 82 K HN 0.566 nan 8.250 nan 0.000 0.433 83 L N 1.676 123.073 121.223 0.290 0.000 2.298 83 L HA 0.388 4.738 4.340 0.016 0.000 0.284 83 L C -1.361 175.607 176.870 0.164 0.000 1.013 83 L CA -0.505 54.502 54.840 0.279 0.000 0.824 83 L CB 1.798 44.035 42.059 0.298 0.000 1.221 83 L HN 0.543 nan 8.230 nan 0.000 0.418 84 V N 6.238 126.240 119.914 0.146 0.000 2.432 84 V HA 0.376 4.506 4.120 0.016 0.000 0.271 84 V C -0.117 176.004 176.094 0.044 0.000 1.046 84 V CA -0.434 61.921 62.300 0.091 0.000 0.945 84 V CB 1.349 33.225 31.823 0.089 0.000 0.992 84 V HN 0.542 nan 8.190 nan 0.000 0.471 85 V N 6.157 126.092 119.914 0.035 0.000 2.378 85 V HA 0.431 4.561 4.120 0.016 0.000 0.288 85 V C 0.025 176.135 176.094 0.027 0.000 1.016 85 V CA -0.842 61.461 62.300 0.004 0.000 0.840 85 V CB 1.573 33.407 31.823 0.018 0.000 0.994 85 V HN 0.863 nan 8.190 nan 0.000 0.431 86 N N 3.979 122.659 118.700 -0.032 0.000 2.492 86 N HA 0.603 5.352 4.740 0.016 0.000 0.289 86 N C -1.134 174.372 175.510 -0.008 0.000 1.133 86 N CA -0.301 52.703 53.050 -0.075 0.000 0.961 86 N CB 2.351 40.763 38.487 -0.126 0.000 1.186 86 N HN 0.747 nan 8.380 nan 0.000 0.493 87 Y N -2.068 118.169 120.300 -0.105 0.000 2.534 87 Y HA 0.812 5.371 4.550 0.015 0.000 0.345 87 Y C -1.279 174.538 175.900 -0.139 0.000 1.031 87 Y CA -1.250 56.782 58.100 -0.113 0.000 1.022 87 Y CB 1.098 39.502 38.460 -0.093 0.000 1.292 87 Y HN 0.648 nan 8.280 nan 0.000 0.459 88 A N 0.764 123.566 122.820 -0.030 0.000 2.610 88 A HA 0.594 4.924 4.320 0.016 0.000 0.291 88 A C -0.461 177.052 177.584 -0.119 0.000 1.086 88 A CA -0.433 51.505 52.037 -0.166 0.000 0.677 88 A CB 0.787 19.623 19.000 -0.274 0.000 1.278 88 A HN 1.015 nan 8.150 nan 0.000 0.414 89 C N -0.322 118.859 119.300 -0.198 0.000 2.538 89 C HA 0.435 4.905 4.460 0.016 0.000 0.281 89 C C 1.454 176.360 174.990 -0.140 0.000 1.320 89 C CA 1.192 60.128 59.018 -0.137 0.000 1.714 89 C CB -0.131 27.526 27.740 -0.138 0.000 2.095 89 C HN 0.863 nan 8.230 nan 0.000 0.497 90 S N -0.492 115.061 115.700 -0.245 0.000 2.526 90 S HA 0.499 4.979 4.470 0.016 0.000 0.293 90 S C 0.263 174.769 174.600 -0.157 0.000 1.092 90 S CA -0.506 57.608 58.200 -0.142 0.000 0.980 90 S CB 0.783 63.967 63.200 -0.027 0.000 1.048 90 S HN 0.199 nan 8.310 nan 0.000 0.483 91 M N 2.911 122.479 119.600 -0.053 0.000 2.561 91 M HA 0.260 4.750 4.480 0.016 0.000 0.238 91 M C 0.833 177.157 176.300 0.041 0.000 1.131 91 M CA 0.222 55.501 55.300 -0.034 0.000 1.046 91 M CB -0.766 31.821 32.600 -0.020 0.000 1.532 91 M HN 0.706 nan 8.290 nan 0.000 0.497 92 A N -0.483 122.411 122.820 0.123 0.000 3.232 92 A HA 0.290 4.620 4.320 0.016 0.000 0.312 92 A C -0.199 177.618 177.584 0.387 0.000 1.185 92 A CA -0.661 51.493 52.037 0.195 0.000 1.011 92 A CB -0.163 18.923 19.000 0.143 0.000 1.096 92 A HN 0.527 nan 8.150 nan 0.000 0.543 93 W N 0.000 121.285 121.300 -0.025 0.000 2.388 93 W HA 0.000 4.664 4.660 0.006 0.000 0.303 93 W CA 0.000 57.329 57.345 -0.027 0.000 1.226 93 W CB 0.000 29.440 29.460 -0.033 0.000 1.126 93 W HN 0.000 nan 8.180 nan 0.000 0.535