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 2qou_1_F DATA FIRST_RESID 1 DATA SEQUENCE MRHYEIVFMV HPDQSEQVPG MIERYTAAIT GAEGKIHRLE DWGRRQLAYP DATA SEQUENCE INKLHKAHYV LMNVEAPQEV IDELETTFRF NDAVIRSMVM RTKHAVTEAS 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 0.000 176.399 176.300 0.165 0.000 1.140 1 M CA 0.000 55.369 55.300 0.115 0.000 0.988 1 M CB 0.000 32.654 32.600 0.090 0.000 1.302 2 R N 2.758 123.316 120.500 0.096 0.000 2.678 2 R HA 0.120 4.460 4.340 0.000 0.000 0.264 2 R C -0.825 175.421 176.300 -0.089 0.000 0.995 2 R CA 0.770 56.844 56.100 -0.044 0.000 1.098 2 R CB 0.570 30.740 30.300 -0.217 0.000 0.949 2 R HN 0.725 nan 8.270 nan 0.000 0.422 3 H N 1.496 120.334 119.070 -0.387 0.000 2.499 3 H HA 0.290 4.846 4.556 0.000 0.000 0.352 3 H C -1.008 173.942 175.328 -0.630 0.000 1.237 3 H CA -0.797 55.075 56.048 -0.295 0.000 1.343 3 H CB 0.983 30.715 29.762 -0.049 0.000 1.578 3 H HN 0.488 nan 8.280 nan 0.000 0.577 4 Y N -0.204 120.214 120.300 0.196 0.000 2.298 4 Y HA 0.048 4.598 4.550 0.000 0.000 0.322 4 Y C -0.036 175.936 175.900 0.120 0.000 1.138 4 Y CA -0.703 57.474 58.100 0.128 0.000 1.127 4 Y CB 1.384 39.903 38.460 0.099 0.000 1.178 4 Y HN 0.655 nan 8.280 nan 0.000 0.428 5 E N 4.314 124.652 120.200 0.230 0.000 2.515 5 E HA 0.101 4.452 4.350 0.000 0.000 0.315 5 E C -0.139 176.556 176.600 0.160 0.000 1.523 5 E CA -0.405 56.100 56.400 0.176 0.000 1.704 5 E CB -0.087 29.693 29.700 0.134 0.000 1.395 5 E HN 0.669 nan 8.360 nan 0.000 0.490 6 I N 0.417 121.099 120.570 0.185 0.000 2.752 6 I HA 0.072 4.242 4.170 0.000 0.000 0.287 6 I C -0.813 175.367 176.117 0.104 0.000 1.188 6 I CA 0.129 61.515 61.300 0.144 0.000 1.427 6 I CB 1.304 39.410 38.000 0.176 0.000 1.365 6 I HN -0.025 nan 8.210 nan 0.000 0.585 7 V N 8.520 128.455 119.914 0.035 0.000 2.697 7 V HA 0.625 4.745 4.120 0.000 0.000 0.300 7 V C -1.430 174.582 176.094 -0.137 0.000 1.115 7 V CA -0.477 61.780 62.300 -0.072 0.000 0.912 7 V CB 1.353 33.136 31.823 -0.066 0.000 1.024 7 V HN 0.848 nan 8.190 nan 0.000 0.431 8 F N 5.768 125.571 119.950 -0.244 0.000 2.551 8 F HA 0.863 5.390 4.527 0.000 0.000 0.316 8 F C -0.554 175.014 175.800 -0.388 0.000 1.089 8 F CA -1.245 56.523 58.000 -0.387 0.000 0.915 8 F CB 2.153 40.805 39.000 -0.580 0.000 1.186 8 F HN 0.532 nan 8.300 nan 0.000 0.456 9 M N 3.432 122.805 119.600 -0.378 0.000 2.114 9 M HA 0.725 5.205 4.480 0.000 0.000 0.332 9 M C -1.709 174.504 176.300 -0.145 0.000 1.014 9 M CA -0.778 54.152 55.300 -0.616 0.000 0.956 9 M CB 1.380 33.209 32.600 -1.284 0.000 1.551 9 M HN 0.459 nan 8.290 nan 0.000 0.427 10 V N 2.282 122.224 119.914 0.048 0.000 2.743 10 V HA 0.225 4.346 4.120 0.000 0.000 0.301 10 V C 0.725 176.899 176.094 0.134 0.000 1.057 10 V CA -0.627 61.769 62.300 0.160 0.000 1.006 10 V CB 1.260 33.237 31.823 0.256 0.000 1.024 10 V HN 0.837 nan 8.190 nan 0.000 0.473 11 H N 6.631 125.734 119.070 0.056 0.000 3.064 11 H HA -0.009 4.547 4.556 0.000 0.000 0.329 11 H C -1.494 173.868 175.328 0.058 0.000 1.020 11 H CA -0.647 55.427 56.048 0.043 0.000 1.402 11 H CB 1.547 31.328 29.762 0.031 0.000 1.379 11 H HN 0.404 nan 8.280 nan 0.000 0.594 12 P HA -0.173 nan 4.420 nan 0.000 0.214 12 P C 0.192 177.495 177.300 0.005 0.000 1.163 12 P CA 1.269 64.285 63.100 -0.141 0.000 0.889 12 P CB 0.238 31.799 31.700 -0.232 0.000 0.790 13 D N 0.518 120.982 120.400 0.106 0.000 3.008 13 D HA 0.037 4.677 4.640 0.000 0.000 0.242 13 D C 1.065 177.508 176.300 0.238 0.000 1.222 13 D CA 0.421 54.553 54.000 0.219 0.000 0.883 13 D CB -0.118 40.846 40.800 0.273 0.000 1.110 13 D HN 0.347 nan 8.370 nan 0.000 0.455 14 Q N -1.148 118.758 119.800 0.176 0.000 1.988 14 Q HA 0.034 4.375 4.340 0.000 0.000 0.199 14 Q C 1.465 177.482 176.000 0.028 0.000 0.767 14 Q CA -0.031 55.835 55.803 0.106 0.000 0.966 14 Q CB 0.206 29.032 28.738 0.147 0.000 1.219 14 Q HN 0.091 nan 8.270 nan 0.000 0.432 15 S N 2.175 117.858 115.700 -0.028 0.000 2.409 15 S HA -0.238 4.232 4.470 0.000 0.000 0.237 15 S C 1.662 176.185 174.600 -0.128 0.000 1.060 15 S CA 2.152 60.245 58.200 -0.178 0.000 1.052 15 S CB 0.185 63.266 63.200 -0.199 0.000 0.871 15 S HN 0.434 nan 8.310 nan 0.000 0.465 16 E N 1.055 121.222 120.200 -0.055 0.000 2.130 16 E HA -0.226 4.125 4.350 0.000 0.000 0.196 16 E C 2.038 178.623 176.600 -0.026 0.000 0.998 16 E CA 1.346 57.725 56.400 -0.035 0.000 0.806 16 E CB -0.791 28.899 29.700 -0.016 0.000 0.738 16 E HN 0.765 nan 8.360 nan 0.000 0.459 17 Q N 0.837 120.630 119.800 -0.011 0.000 2.230 17 Q HA -0.030 4.310 4.340 0.000 0.000 0.202 17 Q C 2.548 178.558 176.000 0.017 0.000 0.963 17 Q CA 0.984 56.789 55.803 0.003 0.000 0.866 17 Q CB -0.262 28.492 28.738 0.027 0.000 0.931 17 Q HN 0.132 nan 8.270 nan 0.000 0.452 18 V N 2.622 122.549 119.914 0.021 0.000 2.226 18 V HA -0.282 3.838 4.120 0.000 0.000 0.254 18 V C -0.365 175.777 176.094 0.080 0.000 1.065 18 V CA 2.694 65.042 62.300 0.080 0.000 1.039 18 V CB -1.878 29.918 31.823 -0.045 0.000 0.653 18 V HN 0.362 nan 8.190 nan 0.000 0.450 19 P HA -0.110 nan 4.420 nan 0.000 0.217 19 P C 1.773 179.062 177.300 -0.019 0.000 1.150 19 P CA 2.171 65.285 63.100 0.024 0.000 0.832 19 P CB -0.334 31.374 31.700 0.013 0.000 0.787 20 G N 0.729 109.504 108.800 -0.041 0.000 2.459 20 G HA2 -0.261 3.700 3.960 0.000 0.000 0.217 20 G HA3 -0.261 3.700 3.960 0.000 0.000 0.217 20 G C 1.698 176.485 174.900 -0.190 0.000 1.183 20 G CA 1.562 46.612 45.100 -0.084 0.000 0.776 20 G HN 0.198 nan 8.290 nan 0.000 0.552 21 M N 0.133 119.589 119.600 -0.240 0.000 2.082 21 M HA -0.045 4.435 4.480 0.000 0.000 0.258 21 M C 2.584 178.329 176.300 -0.925 0.000 1.069 21 M CA 1.398 56.300 55.300 -0.662 0.000 1.102 21 M CB -0.644 31.751 32.600 -0.342 0.000 1.336 21 M HN 0.203 nan 8.290 nan 0.000 0.404 22 I N 0.139 120.545 120.570 -0.274 0.000 2.087 22 I HA -0.348 3.822 4.170 0.000 0.000 0.240 22 I C 2.598 178.676 176.117 -0.066 0.000 1.054 22 I CA 1.905 63.189 61.300 -0.026 0.000 1.311 22 I CB -0.715 37.344 38.000 0.098 0.000 1.024 22 I HN 0.405 nan 8.210 nan 0.000 0.402 23 E N 1.114 121.267 120.200 -0.078 0.000 2.065 23 E HA -0.302 4.048 4.350 0.000 0.000 0.201 23 E C 2.357 178.924 176.600 -0.054 0.000 1.016 23 E CA 1.762 58.136 56.400 -0.045 0.000 0.818 23 E CB 0.020 29.692 29.700 -0.045 0.000 0.749 23 E HN 0.356 nan 8.360 nan 0.000 0.453 24 R N -0.621 119.792 120.500 -0.144 0.000 2.070 24 R HA -0.149 4.192 4.340 0.000 0.000 0.233 24 R C 2.447 178.778 176.300 0.051 0.000 1.137 24 R CA 2.081 58.127 56.100 -0.089 0.000 0.945 24 R CB -0.667 29.535 30.300 -0.163 0.000 0.845 24 R HN 0.392 nan 8.270 nan 0.000 0.430 25 Y N 0.703 121.010 120.300 0.012 0.000 2.030 25 Y HA -0.314 4.236 4.550 0.000 0.000 0.274 25 Y C 3.032 178.954 175.900 0.037 0.000 1.153 25 Y CA 1.148 59.260 58.100 0.018 0.000 1.115 25 Y CB -1.026 37.480 38.460 0.077 0.000 0.969 25 Y HN 0.304 nan 8.280 nan 0.000 0.488 26 T N -1.059 113.632 114.554 0.228 0.000 2.685 26 T HA -0.324 4.026 4.350 0.000 0.000 0.268 26 T C 1.932 176.685 174.700 0.088 0.000 1.034 26 T CA 1.397 63.581 62.100 0.140 0.000 1.149 26 T CB -0.895 68.038 68.868 0.109 0.000 0.860 26 T HN 0.409 nan 8.240 nan 0.000 0.449 27 A N 2.365 125.227 122.820 0.069 0.000 1.845 27 A HA 0.316 4.636 4.320 0.000 0.000 0.215 27 A C 2.970 180.580 177.584 0.043 0.000 1.195 27 A CA 2.366 54.429 52.037 0.043 0.000 0.616 27 A CB -1.630 17.385 19.000 0.025 0.000 0.832 27 A HN 0.887 nan 8.150 nan 0.000 0.443 28 A N -0.108 122.744 122.820 0.053 0.000 1.903 28 A HA -0.190 4.131 4.320 0.000 0.000 0.219 28 A C 2.139 179.744 177.584 0.035 0.000 1.191 28 A CA 1.864 53.925 52.037 0.040 0.000 0.638 28 A CB -0.784 18.245 19.000 0.047 0.000 0.823 28 A HN 0.535 nan 8.150 nan 0.000 0.451 29 I N -0.565 120.035 120.570 0.050 0.000 2.076 29 I HA -0.260 3.911 4.170 0.000 0.000 0.237 29 I C 2.706 178.839 176.117 0.026 0.000 1.059 29 I CA 2.000 63.323 61.300 0.039 0.000 1.317 29 I CB -0.883 37.150 38.000 0.055 0.000 1.037 29 I HN 0.301 nan 8.210 nan 0.000 0.398 30 T N 0.422 114.993 114.554 0.029 0.000 2.720 30 T HA -0.149 4.201 4.350 0.000 0.000 0.268 30 T C 1.941 176.652 174.700 0.018 0.000 1.037 30 T CA 1.465 63.577 62.100 0.019 0.000 1.144 30 T CB -0.983 67.899 68.868 0.024 0.000 0.864 30 T HN 0.603 nan 8.240 nan 0.000 0.444 31 G N 1.145 109.957 108.800 0.020 0.000 2.462 31 G HA2 0.014 3.974 3.960 0.000 0.000 0.220 31 G HA3 0.014 3.974 3.960 0.000 0.000 0.220 31 G C 1.329 176.237 174.900 0.013 0.000 1.121 31 G CA 0.604 45.713 45.100 0.015 0.000 0.758 31 G HN 0.645 nan 8.290 nan 0.000 0.559 32 A N 0.237 123.066 122.820 0.014 0.000 2.412 32 A HA 0.423 4.744 4.320 0.000 0.000 0.253 32 A C 0.828 178.421 177.584 0.015 0.000 1.334 32 A CA 0.482 52.527 52.037 0.013 0.000 0.929 32 A CB -0.230 18.778 19.000 0.013 0.000 0.983 32 A HN 0.269 nan 8.150 nan 0.000 0.508 33 E N -1.829 118.379 120.200 0.014 0.000 2.694 33 E HA -0.181 4.170 4.350 0.000 0.000 0.272 33 E C 0.634 177.241 176.600 0.011 0.000 1.040 33 E CA 0.947 57.355 56.400 0.014 0.000 0.809 33 E CB -2.059 27.651 29.700 0.016 0.000 1.389 33 E HN 0.770 nan 8.360 nan 0.000 0.413 34 G N 0.098 108.901 108.800 0.006 0.000 2.849 34 G HA2 0.670 4.630 3.960 0.000 0.000 0.174 34 G HA3 0.670 4.630 3.960 0.000 0.000 0.174 34 G C -0.230 174.648 174.900 -0.037 0.000 1.370 34 G CA 0.175 45.269 45.100 -0.010 0.000 1.040 34 G HN 0.073 nan 8.290 nan 0.000 0.582 35 K N -1.329 119.020 120.400 -0.086 0.000 2.712 35 K HA 0.233 4.553 4.320 0.000 0.000 0.274 35 K C -1.830 174.632 176.600 -0.229 0.000 1.025 35 K CA -0.635 55.577 56.287 -0.126 0.000 0.904 35 K CB 1.223 33.647 32.500 -0.127 0.000 1.392 35 K HN 0.354 nan 8.250 nan 0.000 0.392 36 I N 4.025 124.529 120.570 -0.111 0.000 2.336 36 I HA 0.255 4.425 4.170 0.000 0.000 0.292 36 I C 0.473 176.605 176.117 0.024 0.000 0.991 36 I CA -0.500 60.763 61.300 -0.062 0.000 1.227 36 I CB 1.312 39.336 38.000 0.040 0.000 1.366 36 I HN 0.718 nan 8.210 nan 0.000 0.466 37 H N 5.197 124.273 119.070 0.010 0.000 2.594 37 H HA 0.363 4.920 4.556 0.000 0.000 0.279 37 H C 0.248 175.593 175.328 0.030 0.000 1.042 37 H CA -0.344 55.704 56.048 0.000 0.000 1.177 37 H CB 0.808 30.545 29.762 -0.043 0.000 1.524 37 H HN 0.498 nan 8.280 nan 0.000 0.537 38 R N 0.930 121.522 120.500 0.155 0.000 2.828 38 R HA 0.264 4.604 4.340 0.000 0.000 0.280 38 R C -2.603 173.764 176.300 0.112 0.000 1.020 38 R CA -0.744 55.427 56.100 0.119 0.000 0.855 38 R CB 1.289 31.663 30.300 0.123 0.000 1.278 38 R HN 0.056 nan 8.270 nan 0.000 0.495 39 L N 2.796 124.077 121.223 0.096 0.000 2.973 39 L HA 0.373 4.713 4.340 0.000 0.000 0.254 39 L C -1.848 175.066 176.870 0.073 0.000 0.947 39 L CA -0.098 54.801 54.840 0.100 0.000 1.064 39 L CB 1.774 43.894 42.059 0.101 0.000 1.534 39 L HN 0.898 nan 8.230 nan 0.000 0.504 40 E N 2.698 122.950 120.200 0.086 0.000 2.224 40 E HA 0.290 4.640 4.350 0.000 0.000 0.265 40 E C -1.351 175.304 176.600 0.092 0.000 0.878 40 E CA -0.658 55.765 56.400 0.038 0.000 0.759 40 E CB 2.749 32.443 29.700 -0.010 0.000 1.164 40 E HN 0.483 nan 8.360 nan 0.000 0.414 41 D N 2.641 123.061 120.400 0.033 0.000 2.443 41 D HA 0.133 4.774 4.640 0.000 0.000 0.221 41 D C -0.158 176.154 176.300 0.020 0.000 1.097 41 D CA -0.458 53.589 54.000 0.077 0.000 0.865 41 D CB 0.369 41.217 40.800 0.080 0.000 1.034 41 D HN 0.399 nan 8.370 nan 0.000 0.511 42 W N 3.951 125.186 121.300 -0.109 0.000 2.611 42 W HA 0.200 4.860 4.660 0.000 0.000 0.251 42 W C 1.762 178.135 176.519 -0.243 0.000 1.265 42 W CA 0.807 58.058 57.345 -0.157 0.000 1.295 42 W CB -0.526 28.823 29.460 -0.184 0.000 1.129 42 W HN 0.734 nan 8.180 nan 0.000 0.630 43 G N 0.549 109.223 108.800 -0.210 0.000 2.601 43 G HA2 -0.383 3.578 3.960 0.000 0.000 0.252 43 G HA3 -0.383 3.578 3.960 0.000 0.000 0.252 43 G C 0.106 174.643 174.900 -0.606 0.000 1.294 43 G CA -0.122 44.604 45.100 -0.624 0.000 0.912 43 G HN 0.237 nan 8.290 nan 0.000 0.574 44 R N 0.844 121.192 120.500 -0.254 0.000 3.688 44 R HA 0.268 4.608 4.340 0.000 0.000 0.194 44 R C 1.196 177.495 176.300 -0.002 0.000 1.677 44 R CA 0.008 56.124 56.100 0.026 0.000 1.351 44 R CB -0.325 30.067 30.300 0.154 0.000 1.338 44 R HN 0.560 nan 8.270 nan 0.000 0.731 45 R N 1.279 121.756 120.500 -0.039 0.000 2.637 45 R HA 0.006 4.347 4.340 0.000 0.000 0.269 45 R C -0.242 176.014 176.300 -0.074 0.000 1.089 45 R CA -0.431 55.615 56.100 -0.089 0.000 1.177 45 R CB 0.749 30.903 30.300 -0.244 0.000 1.091 45 R HN 0.335 nan 8.270 nan 0.000 0.540 46 Q N 1.678 121.432 119.800 -0.076 0.000 2.417 46 Q HA 0.254 4.595 4.340 0.000 0.000 0.241 46 Q C -1.246 174.706 176.000 -0.080 0.000 1.008 46 Q CA 0.176 55.950 55.803 -0.047 0.000 0.901 46 Q CB 0.884 29.603 28.738 -0.033 0.000 1.259 46 Q HN 0.508 nan 8.270 nan 0.000 0.489 47 L N 3.098 124.295 121.223 -0.045 0.000 2.333 47 L HA 0.574 4.914 4.340 0.000 0.000 0.280 47 L C 0.533 177.342 176.870 -0.102 0.000 1.004 47 L CA -0.660 54.128 54.840 -0.086 0.000 0.820 47 L CB 1.553 43.566 42.059 -0.076 0.000 1.247 47 L HN 0.926 nan 8.230 nan 0.000 0.416 48 A N 4.073 126.825 122.820 -0.113 0.000 1.848 48 A HA -0.126 4.194 4.320 0.000 0.000 0.211 48 A C 0.443 178.013 177.584 -0.023 0.000 1.225 48 A CA 1.261 53.278 52.037 -0.033 0.000 0.637 48 A CB -0.650 18.386 19.000 0.060 0.000 0.867 48 A HN 0.680 nan 8.150 nan 0.000 0.463 49 Y N -0.385 119.901 120.300 -0.023 0.000 2.299 49 Y HA 0.579 5.129 4.550 0.000 0.000 0.326 49 Y C -2.515 173.377 175.900 -0.012 0.000 1.164 49 Y CA -3.661 54.421 58.100 -0.030 0.000 1.234 49 Y CB -0.211 38.238 38.460 -0.019 0.000 1.219 49 Y HN 0.167 nan 8.280 nan 0.000 0.497 50 P HA 0.080 nan 4.420 nan 0.000 0.264 50 P C -0.306 177.037 177.300 0.070 0.000 1.537 50 P CA 0.184 63.290 63.100 0.010 0.000 1.189 50 P CB 0.153 31.864 31.700 0.019 0.000 1.687 51 I N 3.015 123.525 120.570 -0.101 0.000 2.460 51 I HA -0.022 4.149 4.170 0.000 0.000 0.297 51 I C 0.340 176.500 176.117 0.072 0.000 1.139 51 I CA 0.062 61.380 61.300 0.029 0.000 1.340 51 I CB -0.988 36.942 38.000 -0.116 0.000 1.444 51 I HN 0.334 nan 8.210 nan 0.000 0.557 52 N N 6.734 125.500 118.700 0.110 0.000 2.614 52 N HA -0.264 4.477 4.740 0.000 0.000 0.276 52 N C -0.803 174.758 175.510 0.086 0.000 1.119 52 N CA 1.197 54.301 53.050 0.090 0.000 0.742 52 N CB -0.259 38.274 38.487 0.077 0.000 0.900 52 N HN 0.729 nan 8.380 nan 0.000 0.549 53 K N -0.406 120.054 120.400 0.101 0.000 1.399 53 K HA -0.148 4.172 4.320 0.000 0.000 0.763 53 K C -0.184 176.456 176.600 0.066 0.000 2.532 53 K CA 0.622 56.965 56.287 0.094 0.000 1.659 53 K CB -0.891 31.652 32.500 0.072 0.000 2.789 53 K HN 0.874 nan 8.250 nan 0.000 0.162 54 L N 0.354 121.551 121.223 -0.043 0.000 1.299 54 L HA -0.178 4.163 4.340 0.000 0.000 0.392 54 L C 1.035 177.920 176.870 0.025 0.000 1.003 54 L CA 0.901 55.653 54.840 -0.147 0.000 1.227 54 L CB -1.336 40.635 42.059 -0.147 0.000 0.619 54 L HN 0.933 nan 8.230 nan 0.000 0.333 55 H N 1.239 120.278 119.070 -0.052 0.000 2.549 55 H HA 0.419 4.975 4.556 0.000 0.000 0.279 55 H C 0.285 175.581 175.328 -0.054 0.000 1.018 55 H CA 0.002 56.017 56.048 -0.055 0.000 1.175 55 H CB 0.586 30.327 29.762 -0.034 0.000 1.485 55 H HN 0.465 nan 8.280 nan 0.000 0.543 56 K N 0.276 120.688 120.400 0.021 0.000 2.502 56 K HA 0.795 5.115 4.320 0.000 0.000 0.257 56 K C -1.036 175.572 176.600 0.014 0.000 0.938 56 K CA -0.673 55.625 56.287 0.019 0.000 0.819 56 K CB 3.261 35.765 32.500 0.007 0.000 1.333 56 K HN 0.115 nan 8.250 nan 0.000 0.434 57 A N 0.980 123.867 122.820 0.112 0.000 2.604 57 A HA 0.520 4.841 4.320 0.000 0.000 0.295 57 A C -1.910 175.858 177.584 0.306 0.000 1.067 57 A CA -0.683 51.444 52.037 0.150 0.000 0.683 57 A CB 0.879 19.933 19.000 0.089 0.000 1.281 57 A HN 0.782 nan 8.150 nan 0.000 0.407 58 H N 0.165 119.320 119.070 0.142 0.000 2.580 58 H HA 0.604 5.160 4.556 0.000 0.000 0.322 58 H C -1.278 174.147 175.328 0.163 0.000 1.082 58 H CA 1.155 57.316 56.048 0.189 0.000 1.383 58 H CB 0.366 30.197 29.762 0.114 0.000 1.450 58 H HN 0.525 nan 8.280 nan 0.000 0.505 59 Y N 2.315 122.540 120.300 -0.126 0.000 2.549 59 Y HA 0.556 5.106 4.550 0.000 0.000 0.339 59 Y C -0.555 175.243 175.900 -0.170 0.000 1.053 59 Y CA -0.851 57.148 58.100 -0.169 0.000 1.105 59 Y CB 1.587 39.907 38.460 -0.233 0.000 1.258 59 Y HN 0.316 nan 8.280 nan 0.000 0.478 60 V N 3.150 122.897 119.914 -0.278 0.000 3.012 60 V HA 0.359 4.479 4.120 0.000 0.000 0.307 60 V C -0.746 175.194 176.094 -0.257 0.000 1.166 60 V CA -0.874 61.227 62.300 -0.331 0.000 0.974 60 V CB 2.286 33.624 31.823 -0.808 0.000 1.040 60 V HN 0.569 nan 8.190 nan 0.000 0.428 61 L N 1.520 122.743 121.223 -0.001 0.000 2.935 61 L HA 0.653 4.993 4.340 0.000 0.000 0.214 61 L C 0.420 177.361 176.870 0.117 0.000 1.574 61 L CA 0.029 54.920 54.840 0.084 0.000 1.628 61 L CB 1.382 43.551 42.059 0.183 0.000 2.455 61 L HN 0.884 nan 8.230 nan 0.000 0.578 62 M N -1.291 118.400 119.600 0.151 0.000 1.392 62 M HA 0.117 4.597 4.480 0.000 0.000 0.170 62 M C -0.435 175.960 176.300 0.158 0.000 1.329 62 M CA 0.342 55.746 55.300 0.174 0.000 0.615 62 M CB -0.308 32.419 32.600 0.212 0.000 1.677 62 M HN 0.482 nan 8.290 nan 0.000 0.642 63 N N -0.036 118.766 118.700 0.170 0.000 2.741 63 N HA -0.116 4.624 4.740 0.000 0.000 0.250 63 N C -0.872 174.715 175.510 0.129 0.000 1.115 63 N CA 0.697 53.849 53.050 0.170 0.000 0.724 63 N CB -1.112 37.474 38.487 0.165 0.000 1.090 63 N HN 0.252 nan 8.380 nan 0.000 0.558 64 V N 0.569 120.553 119.914 0.117 0.000 2.963 64 V HA 0.007 4.127 4.120 0.000 0.000 0.306 64 V C 1.087 177.152 176.094 -0.047 0.000 1.077 64 V CA 0.291 62.597 62.300 0.010 0.000 1.124 64 V CB 1.491 33.358 31.823 0.075 0.000 0.987 64 V HN 0.216 nan 8.190 nan 0.000 0.487 65 E N 2.471 122.499 120.200 -0.287 0.000 2.546 65 E HA 0.590 4.941 4.350 0.000 0.000 0.227 65 E C -0.603 175.938 176.600 -0.098 0.000 1.009 65 E CA -0.297 55.921 56.400 -0.303 0.000 0.813 65 E CB 0.776 30.039 29.700 -0.728 0.000 1.269 65 E HN 0.819 nan 8.360 nan 0.000 0.432 66 A N 4.029 126.901 122.820 0.086 0.000 2.479 66 A HA 0.725 5.045 4.320 0.000 0.000 0.296 66 A C -2.745 174.960 177.584 0.202 0.000 1.121 66 A CA -1.600 50.501 52.037 0.106 0.000 0.743 66 A CB 1.509 20.557 19.000 0.081 0.000 1.323 66 A HN 0.396 nan 8.150 nan 0.000 0.415 67 P HA 0.018 nan 4.420 nan 0.000 0.268 67 P C 0.529 177.928 177.300 0.166 0.000 1.205 67 P CA 0.089 63.277 63.100 0.147 0.000 0.771 67 P CB 0.791 32.541 31.700 0.083 0.000 0.858 68 Q N 3.622 123.540 119.800 0.197 0.000 2.118 68 Q HA -0.287 4.053 4.340 0.000 0.000 0.211 68 Q C 1.597 177.598 176.000 0.001 0.000 0.998 68 Q CA 2.151 58.025 55.803 0.118 0.000 0.872 68 Q CB -1.327 27.488 28.738 0.129 0.000 0.925 68 Q HN 0.663 nan 8.270 nan 0.000 0.414 69 E N 1.300 121.512 120.200 0.021 0.000 2.072 69 E HA -0.267 4.084 4.350 0.000 0.000 0.218 69 E C 2.181 178.763 176.600 -0.031 0.000 1.051 69 E CA 3.116 59.513 56.400 -0.005 0.000 0.880 69 E CB -0.352 29.353 29.700 0.009 0.000 0.783 69 E HN 0.361 nan 8.360 nan 0.000 0.473 70 V N 0.765 120.668 119.914 -0.018 0.000 2.278 70 V HA -0.309 3.811 4.120 0.000 0.000 0.251 70 V C 2.733 178.778 176.094 -0.082 0.000 1.062 70 V CA 2.639 64.919 62.300 -0.034 0.000 1.038 70 V CB -1.388 30.432 31.823 -0.005 0.000 0.646 70 V HN 0.551 nan 8.190 nan 0.000 0.447 71 I N 0.018 120.518 120.570 -0.117 0.000 2.439 71 I HA -0.045 4.125 4.170 0.000 0.000 0.251 71 I C 2.259 178.256 176.117 -0.200 0.000 1.139 71 I CA 2.157 63.337 61.300 -0.199 0.000 1.438 71 I CB -0.936 36.842 38.000 -0.371 0.000 1.085 71 I HN 0.431 nan 8.210 nan 0.000 0.427 72 D N 1.910 122.214 120.400 -0.161 0.000 2.116 72 D HA -0.287 4.353 4.640 0.000 0.000 0.193 72 D C 2.015 178.250 176.300 -0.109 0.000 0.998 72 D CA 2.151 56.080 54.000 -0.118 0.000 0.836 72 D CB -0.117 40.640 40.800 -0.071 0.000 0.951 72 D HN 0.557 nan 8.370 nan 0.000 0.449 73 E N 0.072 120.208 120.200 -0.107 0.000 2.051 73 E HA -0.185 4.165 4.350 0.000 0.000 0.192 73 E C 2.409 178.898 176.600 -0.185 0.000 0.991 73 E CA 0.608 56.943 56.400 -0.107 0.000 0.799 73 E CB -0.680 28.966 29.700 -0.090 0.000 0.748 73 E HN 0.365 nan 8.360 nan 0.000 0.449 74 L N 1.908 122.974 121.223 -0.261 0.000 1.989 74 L HA -0.193 4.147 4.340 0.000 0.000 0.211 74 L C 2.156 178.701 176.870 -0.542 0.000 1.071 74 L CA 1.910 56.448 54.840 -0.504 0.000 0.749 74 L CB -0.458 41.313 42.059 -0.479 0.000 0.890 74 L HN 0.032 nan 8.230 nan 0.000 0.431 75 E N -1.120 118.955 120.200 -0.208 0.000 2.208 75 E HA -0.301 4.050 4.350 0.000 0.000 0.202 75 E C 1.924 178.517 176.600 -0.012 0.000 1.014 75 E CA 1.909 58.312 56.400 0.004 0.000 0.819 75 E CB -0.403 29.277 29.700 -0.033 0.000 0.735 75 E HN 0.790 nan 8.360 nan 0.000 0.469 76 T N -1.734 112.754 114.554 -0.109 0.000 2.976 76 T HA -0.108 4.242 4.350 0.000 0.000 0.257 76 T C 2.207 176.848 174.700 -0.098 0.000 1.051 76 T CA 1.294 63.346 62.100 -0.079 0.000 1.141 76 T CB -0.608 68.249 68.868 -0.017 0.000 0.881 76 T HN 0.264 nan 8.240 nan 0.000 0.461 77 T N 0.700 115.129 114.554 -0.208 0.000 2.685 77 T HA -0.190 4.160 4.350 0.000 0.000 0.268 77 T C 1.665 176.258 174.700 -0.178 0.000 1.034 77 T CA 1.420 63.397 62.100 -0.205 0.000 1.149 77 T CB -1.466 67.155 68.868 -0.411 0.000 0.860 77 T HN 0.466 nan 8.240 nan 0.000 0.449 78 F N 1.831 121.706 119.950 -0.126 0.000 2.236 78 F HA -0.049 4.478 4.527 0.000 0.000 0.302 78 F C 2.941 178.670 175.800 -0.119 0.000 1.073 78 F CA 0.602 58.516 58.000 -0.144 0.000 1.336 78 F CB -0.256 38.630 39.000 -0.190 0.000 1.040 78 F HN 0.041 nan 8.300 nan 0.000 0.507 79 R N -0.352 120.137 120.500 -0.018 0.000 2.073 79 R HA -0.050 4.290 4.340 0.000 0.000 0.229 79 R C 1.643 177.782 176.300 -0.268 0.000 1.120 79 R CA 1.030 57.007 56.100 -0.205 0.000 0.967 79 R CB -1.120 28.938 30.300 -0.404 0.000 0.862 79 R HN 0.275 nan 8.270 nan 0.000 0.436 80 F N 0.680 120.627 119.950 -0.006 0.000 2.765 80 F HA 0.189 4.716 4.527 0.000 0.000 0.302 80 F C 0.944 176.739 175.800 -0.009 0.000 1.111 80 F CA -0.378 57.614 58.000 -0.014 0.000 1.359 80 F CB -0.108 38.873 39.000 -0.031 0.000 1.097 80 F HN -0.127 nan 8.300 nan 0.000 0.577 81 N N 1.162 119.942 118.700 0.134 0.000 3.322 81 N HA -0.004 4.736 4.740 0.000 0.000 0.290 81 N C 0.464 176.026 175.510 0.087 0.000 1.297 81 N CA 0.122 53.234 53.050 0.104 0.000 1.167 81 N CB -0.016 38.532 38.487 0.102 0.000 1.434 81 N HN 0.127 nan 8.380 nan 0.000 0.526 82 D N 1.044 121.487 120.400 0.072 0.000 2.244 82 D HA -0.250 4.390 4.640 0.000 0.000 0.197 82 D C 1.648 177.970 176.300 0.036 0.000 1.006 82 D CA 1.126 55.151 54.000 0.042 0.000 0.888 82 D CB 0.022 40.838 40.800 0.026 0.000 0.912 82 D HN 0.544 nan 8.370 nan 0.000 0.452 83 A N 0.607 123.457 122.820 0.050 0.000 1.883 83 A HA -0.110 4.210 4.320 0.000 0.000 0.217 83 A C 1.566 179.217 177.584 0.112 0.000 1.186 83 A CA 1.089 53.164 52.037 0.064 0.000 0.624 83 A CB -0.541 18.503 19.000 0.073 0.000 0.822 83 A HN 0.209 nan 8.150 nan 0.000 0.444 84 V N -0.515 119.473 119.914 0.123 0.000 3.214 84 V HA 0.405 4.525 4.120 0.000 0.000 0.306 84 V C 0.668 176.809 176.094 0.079 0.000 1.078 84 V CA -0.202 62.176 62.300 0.130 0.000 1.077 84 V CB 1.180 33.086 31.823 0.139 0.000 1.121 84 V HN 0.450 nan 8.190 nan 0.000 0.468 85 I N 1.584 122.176 120.570 0.038 0.000 4.722 85 I HA 0.436 4.607 4.170 0.000 0.000 0.171 85 I C 0.506 176.597 176.117 -0.042 0.000 0.586 85 I CA -1.091 60.212 61.300 0.005 0.000 2.780 85 I CB 0.006 38.004 38.000 -0.003 0.000 1.397 85 I HN 0.366 nan 8.210 nan 0.000 0.505 86 R N 1.607 122.067 120.500 -0.068 0.000 2.585 86 R HA 0.180 4.520 4.340 0.000 0.000 0.275 86 R C -0.536 175.677 176.300 -0.145 0.000 1.018 86 R CA 0.356 56.407 56.100 -0.082 0.000 1.072 86 R CB 0.560 30.823 30.300 -0.061 0.000 0.953 86 R HN 0.385 nan 8.270 nan 0.000 0.419 87 S N 3.180 118.787 115.700 -0.154 0.000 2.557 87 S HA 0.483 4.953 4.470 0.000 0.000 0.291 87 S C -0.748 173.761 174.600 -0.152 0.000 1.116 87 S CA -0.712 57.333 58.200 -0.257 0.000 0.992 87 S CB 1.137 64.061 63.200 -0.460 0.000 1.028 87 S HN 0.517 nan 8.310 nan 0.000 0.484 88 M N 3.904 123.428 119.600 -0.127 0.000 2.796 88 M HA 0.773 5.253 4.480 0.000 0.000 0.303 88 M C -1.682 174.608 176.300 -0.016 0.000 1.240 88 M CA -0.797 54.471 55.300 -0.052 0.000 0.831 88 M CB 2.033 34.614 32.600 -0.032 0.000 1.750 88 M HN 0.527 nan 8.290 nan 0.000 0.484 89 V N 2.909 122.842 119.914 0.032 0.000 2.781 89 V HA 0.342 4.463 4.120 0.000 0.000 0.289 89 V C -1.654 174.527 176.094 0.145 0.000 1.275 89 V CA -0.506 61.849 62.300 0.091 0.000 0.936 89 V CB 1.938 33.792 31.823 0.053 0.000 1.074 89 V HN 0.985 nan 8.190 nan 0.000 0.444 90 M N 5.729 125.436 119.600 0.178 0.000 2.527 90 M HA 0.703 5.183 4.480 0.000 0.000 0.283 90 M C 0.499 176.923 176.300 0.208 0.000 1.188 90 M CA -0.064 55.328 55.300 0.153 0.000 0.941 90 M CB 1.351 34.013 32.600 0.103 0.000 1.498 90 M HN 0.824 nan 8.290 nan 0.000 0.510 91 R N -1.236 119.307 120.500 0.072 0.000 2.583 91 R HA 0.559 4.899 4.340 0.000 0.000 0.212 91 R C 0.512 176.715 176.300 -0.163 0.000 1.350 91 R CA -0.496 55.555 56.100 -0.082 0.000 0.985 91 R CB -0.800 29.458 30.300 -0.071 0.000 2.068 91 R HN 0.569 nan 8.270 nan 0.000 0.516 92 T N 0.255 114.658 114.554 -0.252 0.000 2.645 92 T HA -0.010 4.340 4.350 0.000 0.000 0.233 92 T C 0.134 174.705 174.700 -0.215 0.000 1.158 92 T CA 1.306 63.211 62.100 -0.326 0.000 1.610 92 T CB -0.463 68.111 68.868 -0.490 0.000 1.059 92 T HN 0.684 nan 8.240 nan 0.000 0.395 93 K N -0.237 120.002 120.400 -0.268 0.000 3.472 93 K HA -0.188 4.133 4.320 0.000 0.000 0.315 93 K C -0.480 176.042 176.600 -0.129 0.000 1.320 93 K CA 0.885 57.042 56.287 -0.216 0.000 0.962 93 K CB -2.192 30.255 32.500 -0.088 0.000 1.251 93 K HN 0.825 nan 8.250 nan 0.000 0.443 94 H N -1.377 117.563 119.070 -0.217 0.000 4.024 94 H HA -0.030 4.526 4.556 0.000 0.000 0.307 94 H C 0.356 175.821 175.328 0.228 0.000 0.778 94 H CA -0.263 55.771 56.048 -0.023 0.000 0.888 94 H CB -0.570 29.195 29.762 0.005 0.000 1.321 94 H HN 0.530 nan 8.280 nan 0.000 0.330 95 A N 3.140 126.391 122.820 0.718 0.000 2.632 95 A HA 0.207 4.528 4.320 0.000 0.000 0.231 95 A C 0.916 178.613 177.584 0.188 0.000 1.027 95 A CA 0.876 53.150 52.037 0.395 0.000 0.759 95 A CB 0.144 19.307 19.000 0.272 0.000 0.939 95 A HN 0.534 nan 8.150 nan 0.000 0.505 96 V N 0.792 120.797 119.914 0.152 0.000 3.624 96 V HA 0.954 5.074 4.120 0.000 0.000 0.297 96 V C 0.389 176.529 176.094 0.077 0.000 1.319 96 V CA -0.062 62.295 62.300 0.096 0.000 0.990 96 V CB 1.214 33.093 31.823 0.094 0.000 1.247 96 V HN 1.431 nan 8.190 nan 0.000 0.476 97 T N -2.317 112.273 114.554 0.060 0.000 2.700 97 T HA 0.440 4.790 4.350 0.000 0.000 0.307 97 T C -0.364 174.356 174.700 0.034 0.000 1.580 97 T CA -0.036 62.093 62.100 0.048 0.000 0.992 97 T CB 1.624 70.509 68.868 0.028 0.000 1.577 97 T HN 1.497 nan 8.240 nan 0.000 0.496 98 E N 1.141 121.353 120.200 0.019 0.000 3.600 98 E HA -0.208 4.142 4.350 0.000 0.000 0.319 98 E C 0.861 177.458 176.600 -0.004 0.000 1.543 98 E CA 1.536 57.933 56.400 -0.005 0.000 2.100 98 E CB -1.736 27.956 29.700 -0.014 0.000 1.919 98 E HN 2.656 nan 8.360 nan 0.000 0.446 99 A N -0.354 122.453 122.820 -0.021 0.000 6.086 99 A HA -0.035 4.285 4.320 0.000 0.000 0.252 99 A C 0.837 178.394 177.584 -0.044 0.000 2.197 99 A CA 3.158 55.186 52.037 -0.015 0.000 0.706 99 A CB -2.093 16.921 19.000 0.024 0.000 1.023 99 A HN 2.461 nan 8.150 nan 0.000 0.358 100 S N 0.000 115.706 115.700 0.010 0.000 2.498 100 S HA 0.000 4.470 4.470 0.000 0.000 0.327 100 S CA 0.000 58.219 58.200 0.032 0.000 1.107 100 S CB 0.000 63.193 63.200 -0.012 0.000 0.593 100 S HN 0.000 nan 8.310 nan 0.000 0.517