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 2fo3_1_A DATA FIRST_RESID 9 DATA SEQUENCE YRIQKELHNF LNNPPINCTL DVHPNNIRIW IVKYVGLENT IYANEVYKLK DATA SEQUENCE IIFPDDYPLK PPIVYFLQKP PKHTHVYSNG DICLSLLGDD YNPSLSISGL DATA SEQUENCE VLSIISMLS 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 9 Y HA 0.000 nan 4.550 nan 0.000 0.201 9 Y C 0.000 175.915 175.900 0.026 0.000 1.272 9 Y CA 0.000 58.107 58.100 0.011 0.000 1.940 9 Y CB 0.000 38.465 38.460 0.008 0.000 1.050 10 R N 1.906 122.426 120.500 0.032 0.000 2.115 10 R HA 0.024 4.365 4.340 0.001 0.000 0.230 10 R C 1.822 178.176 176.300 0.090 0.000 1.111 10 R CA 2.254 58.394 56.100 0.067 0.000 0.976 10 R CB -1.003 29.320 30.300 0.037 0.000 0.870 10 R HN 0.746 nan 8.270 nan 0.000 0.445 11 I N 0.294 120.849 120.570 -0.025 0.000 2.179 11 I HA -0.288 3.883 4.170 0.001 0.000 0.242 11 I C 2.341 178.476 176.117 0.030 0.000 1.088 11 I CA 1.589 62.737 61.300 -0.253 0.000 1.357 11 I CB -0.347 37.314 38.000 -0.565 0.000 1.051 11 I HN 0.282 nan 8.210 nan 0.000 0.409 12 Q N 1.500 121.332 119.800 0.054 0.000 2.084 12 Q HA -0.216 4.125 4.340 0.001 0.000 0.202 12 Q C 2.036 178.131 176.000 0.158 0.000 0.978 12 Q CA 1.811 57.677 55.803 0.105 0.000 0.844 12 Q CB -0.058 28.715 28.738 0.058 0.000 0.898 12 Q HN 0.341 nan 8.270 nan 0.000 0.426 13 K N -0.124 120.362 120.400 0.144 0.000 2.026 13 K HA -0.150 4.171 4.320 0.001 0.000 0.208 13 K C 2.041 178.796 176.600 0.259 0.000 1.048 13 K CA 1.375 57.772 56.287 0.183 0.000 0.929 13 K CB -0.077 32.504 32.500 0.134 0.000 0.713 13 K HN 0.204 nan 8.250 nan 0.000 0.439 14 E N 0.970 121.339 120.200 0.281 0.000 2.110 14 E HA -0.191 4.160 4.350 0.001 0.000 0.193 14 E C 2.053 178.986 176.600 0.555 0.000 0.988 14 E CA 0.787 57.435 56.400 0.414 0.000 0.804 14 E CB -0.259 29.684 29.700 0.406 0.000 0.745 14 E HN 0.147 nan 8.360 nan 0.000 0.458 15 L N 0.983 122.509 121.223 0.505 0.000 1.994 15 L HA -0.204 4.137 4.340 0.001 0.000 0.208 15 L C 2.491 179.454 176.870 0.154 0.000 1.071 15 L CA 2.215 57.178 54.840 0.206 0.000 0.745 15 L CB -0.991 41.147 42.059 0.131 0.000 0.892 15 L HN 0.161 nan 8.230 nan 0.000 0.431 16 H N -0.215 118.921 119.070 0.110 0.000 2.319 16 H HA -0.234 4.323 4.556 0.001 0.000 0.297 16 H C 2.195 177.587 175.328 0.107 0.000 1.097 16 H CA 2.401 58.499 56.048 0.082 0.000 1.285 16 H CB -0.474 29.329 29.762 0.069 0.000 1.368 16 H HN 0.558 nan 8.280 nan 0.000 0.495 17 N N -0.835 117.857 118.700 -0.013 0.000 2.120 17 N HA -0.200 4.541 4.740 0.001 0.000 0.188 17 N C 1.979 177.478 175.510 -0.019 0.000 1.024 17 N CA 1.403 54.403 53.050 -0.082 0.000 0.852 17 N CB -0.364 38.177 38.487 0.091 0.000 1.003 17 N HN 0.405 nan 8.380 nan 0.000 0.424 18 F N 1.534 121.478 119.950 -0.009 0.000 2.146 18 F HA -0.026 4.503 4.527 0.002 0.000 0.298 18 F C 2.300 178.045 175.800 -0.091 0.000 1.096 18 F CA 0.936 58.926 58.000 -0.017 0.000 1.275 18 F CB -0.083 38.916 39.000 -0.002 0.000 1.008 18 F HN -0.003 nan 8.300 nan 0.000 0.480 19 L N -0.334 120.972 121.223 0.138 0.000 2.093 19 L HA -0.234 4.107 4.340 0.001 0.000 0.208 19 L C 2.197 179.046 176.870 -0.034 0.000 1.085 19 L CA 1.476 56.346 54.840 0.050 0.000 0.755 19 L CB -0.772 41.297 42.059 0.016 0.000 0.904 19 L HN 0.237 nan 8.230 nan 0.000 0.435 20 N N -0.107 118.519 118.700 -0.124 0.000 2.250 20 N HA -0.122 4.619 4.740 0.001 0.000 0.181 20 N C 0.569 176.000 175.510 -0.133 0.000 1.017 20 N CA 0.569 53.527 53.050 -0.154 0.000 0.866 20 N CB 0.304 38.600 38.487 -0.319 0.000 0.985 20 N HN 0.138 nan 8.380 nan 0.000 0.429 21 N N 0.622 119.224 118.700 -0.163 0.000 2.791 21 N HA 0.233 4.974 4.740 0.001 0.000 0.265 21 N C -2.906 172.434 175.510 -0.282 0.000 1.580 21 N CA -1.941 51.008 53.050 -0.168 0.000 0.809 21 N CB 1.001 39.406 38.487 -0.136 0.000 1.178 21 N HN 0.009 nan 8.380 nan 0.000 0.499 22 P HA 0.327 nan 4.420 nan 0.000 0.275 22 P C -2.650 174.407 177.300 -0.405 0.000 1.228 22 P CA -1.064 61.709 63.100 -0.545 0.000 0.786 22 P CB 0.248 31.800 31.700 -0.246 0.000 0.927 23 P HA 0.086 nan 4.420 nan 0.000 0.268 23 P C 0.307 177.560 177.300 -0.080 0.000 1.208 23 P CA -0.163 62.805 63.100 -0.219 0.000 0.777 23 P CB 0.132 31.730 31.700 -0.171 0.000 0.875 24 I N 2.687 123.245 120.570 -0.021 0.000 2.826 24 I HA -0.156 4.015 4.170 0.001 0.000 0.295 24 I C 0.486 176.697 176.117 0.156 0.000 1.213 24 I CA 0.890 62.220 61.300 0.051 0.000 1.436 24 I CB -1.014 37.021 38.000 0.058 0.000 1.348 24 I HN 0.414 nan 8.210 nan 0.000 0.570 25 N N 2.787 121.572 118.700 0.141 0.000 2.741 25 N HA -0.202 4.539 4.740 0.001 0.000 0.251 25 N C -1.043 174.611 175.510 0.240 0.000 1.112 25 N CA 1.241 54.395 53.050 0.174 0.000 0.750 25 N CB -1.570 37.038 38.487 0.201 0.000 1.119 25 N HN 0.566 nan 8.380 nan 0.000 0.561 26 C N -0.208 119.213 119.300 0.202 0.000 2.493 26 C HA 0.858 5.319 4.460 0.001 0.000 0.326 26 C C 0.632 175.740 174.990 0.196 0.000 1.200 26 C CA -0.462 58.699 59.018 0.239 0.000 1.739 26 C CB 1.469 29.367 27.740 0.263 0.000 2.300 26 C HN 0.471 nan 8.230 nan 0.000 0.500 27 T N 0.412 115.089 114.554 0.205 0.000 2.906 27 T HA 0.701 5.052 4.350 0.001 0.000 0.295 27 T C -1.086 173.694 174.700 0.134 0.000 1.061 27 T CA -0.653 61.545 62.100 0.163 0.000 1.000 27 T CB 1.449 70.363 68.868 0.077 0.000 1.103 27 T HN 0.456 nan 8.240 nan 0.000 0.486 28 L N 1.612 122.867 121.223 0.053 0.000 2.325 28 L HA 0.837 5.177 4.340 0.001 0.000 0.278 28 L C -0.923 175.840 176.870 -0.178 0.000 1.023 28 L CA -0.071 54.666 54.840 -0.172 0.000 0.811 28 L CB 1.471 43.271 42.059 -0.432 0.000 1.249 28 L HN 0.886 nan 8.230 nan 0.000 0.431 29 D N 1.985 122.269 120.400 -0.193 0.000 2.477 29 D HA 0.654 5.295 4.640 0.001 0.000 0.234 29 D C -1.367 174.818 176.300 -0.192 0.000 1.048 29 D CA -0.126 53.776 54.000 -0.164 0.000 0.959 29 D CB 2.345 43.093 40.800 -0.088 0.000 1.408 29 D HN 0.451 nan 8.370 nan 0.000 0.496 30 V N -0.232 119.598 119.914 -0.140 0.000 2.914 30 V HA 0.508 4.629 4.120 0.001 0.000 0.314 30 V C -0.248 175.876 176.094 0.050 0.000 1.084 30 V CA -0.799 61.481 62.300 -0.034 0.000 0.963 30 V CB 1.655 33.428 31.823 -0.083 0.000 1.025 30 V HN 0.683 nan 8.190 nan 0.000 0.432 31 H N 5.376 124.487 119.070 0.068 0.000 2.929 31 H HA 0.304 4.862 4.556 0.002 0.000 0.317 31 H C -1.713 173.636 175.328 0.034 0.000 1.031 31 H CA -1.058 55.017 56.048 0.046 0.000 1.466 31 H CB 2.128 31.924 29.762 0.058 0.000 1.482 31 H HN 0.608 nan 8.280 nan 0.000 0.561 32 P HA -0.093 nan 4.420 nan 0.000 0.220 32 P C -0.109 177.293 177.300 0.170 0.000 1.148 32 P CA 1.198 64.314 63.100 0.027 0.000 0.803 32 P CB 0.469 32.125 31.700 -0.074 0.000 0.782 33 N N -1.027 117.939 118.700 0.445 0.000 2.235 33 N HA 0.083 4.823 4.740 0.001 0.000 0.231 33 N C -0.221 175.365 175.510 0.126 0.000 1.177 33 N CA -0.195 53.016 53.050 0.269 0.000 0.874 33 N CB 0.149 38.782 38.487 0.244 0.000 1.097 33 N HN -0.047 nan 8.380 nan 0.000 0.518 34 N N 1.274 120.062 118.700 0.146 0.000 2.599 34 N HA 0.119 4.860 4.740 0.001 0.000 0.283 34 N C 0.344 175.909 175.510 0.092 0.000 1.160 34 N CA -0.452 52.591 53.050 -0.012 0.000 0.869 34 N CB 0.924 39.254 38.487 -0.262 0.000 1.448 34 N HN 0.108 nan 8.380 nan 0.000 0.535 35 I N -0.032 120.584 120.570 0.076 0.000 2.756 35 I HA 0.010 4.181 4.170 0.001 0.000 0.262 35 I C 1.012 177.187 176.117 0.097 0.000 1.225 35 I CA 0.775 62.135 61.300 0.100 0.000 1.472 35 I CB 0.094 38.124 38.000 0.049 0.000 1.094 35 I HN 0.181 nan 8.210 nan 0.000 0.454 36 R N 1.147 121.687 120.500 0.067 0.000 2.334 36 R HA 0.454 4.795 4.340 0.001 0.000 0.220 36 R C -0.063 176.330 176.300 0.154 0.000 0.917 36 R CA 0.108 56.260 56.100 0.086 0.000 1.073 36 R CB 0.378 30.703 30.300 0.042 0.000 1.056 36 R HN 0.374 nan 8.270 nan 0.000 0.506 37 I N 0.829 121.498 120.570 0.164 0.000 2.466 37 I HA 0.296 4.467 4.170 0.001 0.000 0.289 37 I C -0.943 175.402 176.117 0.379 0.000 1.026 37 I CA -0.831 60.554 61.300 0.142 0.000 1.078 37 I CB 1.569 39.614 38.000 0.076 0.000 1.249 37 I HN -0.136 nan 8.210 nan 0.000 0.429 38 W N 6.432 127.720 121.300 -0.020 0.000 2.706 38 W HA 0.600 5.260 4.660 -0.000 0.000 0.346 38 W C -0.654 175.778 176.519 -0.146 0.000 1.071 38 W CA -0.909 56.388 57.345 -0.079 0.000 1.206 38 W CB 1.270 30.656 29.460 -0.123 0.000 1.413 38 W HN 0.025 nan 8.180 nan 0.000 0.542 39 I N 3.091 123.705 120.570 0.073 0.000 2.439 39 I HA 0.252 4.423 4.170 0.001 0.000 0.285 39 I C -0.590 175.499 176.117 -0.046 0.000 1.021 39 I CA -1.080 60.209 61.300 -0.018 0.000 1.091 39 I CB 0.937 38.926 38.000 -0.018 0.000 1.242 39 I HN -0.079 nan 8.210 nan 0.000 0.439 40 V N 6.396 126.284 119.914 -0.043 0.000 2.394 40 V HA 0.317 4.437 4.120 0.001 0.000 0.282 40 V C 0.385 176.527 176.094 0.081 0.000 1.031 40 V CA -0.779 61.526 62.300 0.008 0.000 0.881 40 V CB 1.930 33.784 31.823 0.051 0.000 0.982 40 V HN 0.648 nan 8.190 nan 0.000 0.451 41 K N 4.551 125.018 120.400 0.113 0.000 2.234 41 K HA 0.366 4.687 4.320 0.001 0.000 0.277 41 K C -1.465 175.280 176.600 0.241 0.000 1.038 41 K CA -0.532 55.841 56.287 0.144 0.000 0.888 41 K CB 0.751 33.298 32.500 0.077 0.000 1.091 41 K HN 0.647 nan 8.250 nan 0.000 0.467 42 Y N 4.131 124.516 120.300 0.141 0.000 2.335 42 Y HA 0.367 4.918 4.550 0.001 0.000 0.338 42 Y C -1.371 174.615 175.900 0.144 0.000 0.977 42 Y CA -0.928 57.267 58.100 0.158 0.000 1.114 42 Y CB 1.267 39.855 38.460 0.212 0.000 1.182 42 Y HN 0.241 nan 8.280 nan 0.000 0.463 43 V N 6.500 126.173 119.914 -0.402 0.000 2.350 43 V HA 0.423 4.544 4.120 0.001 0.000 0.276 43 V C 0.791 176.391 176.094 -0.824 0.000 1.028 43 V CA -0.623 61.403 62.300 -0.456 0.000 0.860 43 V CB 0.875 32.584 31.823 -0.189 0.000 0.990 43 V HN 1.071 nan 8.190 nan 0.000 0.453 44 G N 5.176 113.559 108.800 -0.695 0.000 2.178 44 G HA2 0.169 4.130 3.960 0.001 0.000 0.244 44 G HA3 0.169 4.130 3.960 0.001 0.000 0.244 44 G C -0.071 174.762 174.900 -0.111 0.000 1.213 44 G CA -0.202 44.665 45.100 -0.388 0.000 0.912 44 G HN 0.671 nan 8.290 nan 0.000 0.474 45 L N 1.539 122.819 121.223 0.095 0.000 2.490 45 L HA 0.339 4.679 4.340 0.001 0.000 0.274 45 L C 1.394 178.322 176.870 0.097 0.000 1.201 45 L CA 0.096 55.014 54.840 0.131 0.000 0.869 45 L CB 0.078 42.267 42.059 0.217 0.000 1.123 45 L HN 0.792 nan 8.230 nan 0.000 0.484 46 E N 1.866 122.103 120.200 0.061 0.000 2.442 46 E HA 0.299 4.650 4.350 0.001 0.000 0.262 46 E C 0.927 177.561 176.600 0.057 0.000 1.004 46 E CA 0.538 56.966 56.400 0.046 0.000 0.928 46 E CB -0.310 29.409 29.700 0.031 0.000 0.937 46 E HN 0.968 nan 8.360 nan 0.000 0.446 47 N N -0.470 118.257 118.700 0.044 0.000 2.901 47 N HA -0.128 4.613 4.740 0.001 0.000 0.248 47 N C 0.590 176.131 175.510 0.053 0.000 1.044 47 N CA 2.213 55.288 53.050 0.041 0.000 0.847 47 N CB -2.402 36.109 38.487 0.039 0.000 1.127 47 N HN 1.985 nan 8.380 nan 0.000 0.562 48 T N -3.734 110.861 114.554 0.069 0.000 2.916 48 T HA 0.714 5.065 4.350 0.001 0.000 0.292 48 T C 1.344 176.049 174.700 0.008 0.000 1.064 48 T CA -0.126 62.021 62.100 0.079 0.000 1.011 48 T CB 1.397 70.381 68.868 0.192 0.000 1.152 48 T HN 1.229 nan 8.240 nan 0.000 0.510 49 I N -1.654 118.845 120.570 -0.117 0.000 2.916 49 I HA 0.103 4.274 4.170 0.001 0.000 0.267 49 I C 0.634 176.527 176.117 -0.373 0.000 1.263 49 I CA 0.677 61.800 61.300 -0.294 0.000 1.471 49 I CB -0.558 37.188 38.000 -0.423 0.000 1.089 49 I HN 0.548 nan 8.210 nan 0.000 0.468 50 Y N 1.999 122.365 120.300 0.111 0.000 2.524 50 Y HA 0.569 5.120 4.550 0.002 0.000 0.266 50 Y C 1.616 177.581 175.900 0.108 0.000 1.180 50 Y CA -0.645 57.553 58.100 0.163 0.000 1.244 50 Y CB -0.529 38.074 38.460 0.239 0.000 1.125 50 Y HN 0.127 nan 8.280 nan 0.000 0.524 51 A N 1.101 124.007 122.820 0.143 0.000 2.583 51 A HA -0.074 4.247 4.320 0.001 0.000 0.249 51 A C 0.940 178.545 177.584 0.035 0.000 1.035 51 A CA 1.048 53.129 52.037 0.073 0.000 0.777 51 A CB -0.760 18.264 19.000 0.040 0.000 0.942 51 A HN 0.849 nan 8.150 nan 0.000 0.516 52 N N -0.447 118.246 118.700 -0.012 0.000 2.900 52 N HA -0.181 4.560 4.740 0.001 0.000 0.240 52 N C -0.326 175.136 175.510 -0.079 0.000 0.953 52 N CA 1.792 54.813 53.050 -0.048 0.000 0.950 52 N CB -1.043 37.427 38.487 -0.029 0.000 1.102 52 N HN 0.916 nan 8.380 nan 0.000 0.593 53 E N 0.663 120.827 120.200 -0.060 0.000 2.331 53 E HA 0.343 4.693 4.350 0.001 0.000 0.272 53 E C -0.345 176.033 176.600 -0.370 0.000 1.036 53 E CA -0.349 55.945 56.400 -0.177 0.000 0.864 53 E CB 1.600 31.276 29.700 -0.040 0.000 1.035 53 E HN -0.066 nan 8.360 nan 0.000 0.408 54 V N 3.988 123.610 119.914 -0.488 0.000 2.407 54 V HA 0.228 4.349 4.120 0.001 0.000 0.278 54 V C -0.913 174.800 176.094 -0.635 0.000 1.037 54 V CA -0.388 61.674 62.300 -0.397 0.000 0.900 54 V CB -0.043 31.655 31.823 -0.208 0.000 0.983 54 V HN 0.524 nan 8.190 nan 0.000 0.459 55 Y N 3.020 123.366 120.300 0.077 0.000 2.499 55 Y HA 0.603 5.153 4.550 0.001 0.000 0.347 55 Y C 0.159 176.211 175.900 0.255 0.000 0.987 55 Y CA -1.084 57.131 58.100 0.191 0.000 1.044 55 Y CB 2.053 40.649 38.460 0.228 0.000 1.245 55 Y HN 0.423 nan 8.280 nan 0.000 0.461 56 K N 2.467 123.108 120.400 0.402 0.000 2.376 56 K HA 0.547 4.867 4.320 0.001 0.000 0.257 56 K C -1.764 174.915 176.600 0.133 0.000 0.939 56 K CA -0.941 55.477 56.287 0.218 0.000 0.809 56 K CB 2.224 34.791 32.500 0.112 0.000 1.121 56 K HN 0.376 nan 8.250 nan 0.000 0.425 57 L N 3.416 124.603 121.223 -0.060 0.000 2.287 57 L HA 0.347 4.688 4.340 0.001 0.000 0.287 57 L C -0.605 176.075 176.870 -0.317 0.000 1.022 57 L CA -0.316 54.312 54.840 -0.352 0.000 0.814 57 L CB 1.168 42.961 42.059 -0.443 0.000 1.217 57 L HN 0.449 nan 8.230 nan 0.000 0.420 58 K N 4.987 125.088 120.400 -0.497 0.000 2.201 58 K HA 0.615 4.936 4.320 0.001 0.000 0.278 58 K C -1.180 175.109 176.600 -0.519 0.000 1.027 58 K CA -0.309 55.674 56.287 -0.507 0.000 0.909 58 K CB 0.708 32.783 32.500 -0.707 0.000 1.062 58 K HN 0.613 nan 8.250 nan 0.000 0.465 59 I N 6.348 126.694 120.570 -0.372 0.000 2.410 59 I HA 0.320 4.491 4.170 0.001 0.000 0.286 59 I C -0.712 175.073 176.117 -0.554 0.000 1.009 59 I CA -0.688 60.317 61.300 -0.492 0.000 1.111 59 I CB 1.530 39.211 38.000 -0.532 0.000 1.262 59 I HN 0.486 nan 8.210 nan 0.000 0.443 60 I N 6.034 126.275 120.570 -0.548 0.000 2.389 60 I HA 0.344 4.514 4.170 0.001 0.000 0.288 60 I C -0.813 174.949 176.117 -0.592 0.000 0.999 60 I CA -0.478 60.567 61.300 -0.425 0.000 1.129 60 I CB 1.176 39.069 38.000 -0.178 0.000 1.288 60 I HN 0.316 nan 8.210 nan 0.000 0.444 61 F N 7.719 127.432 119.950 -0.395 0.000 2.413 61 F HA 0.349 4.878 4.527 0.003 0.000 0.359 61 F C -1.729 173.947 175.800 -0.206 0.000 1.122 61 F CA -2.050 55.678 58.000 -0.453 0.000 1.160 61 F CB 0.280 38.900 39.000 -0.634 0.000 1.146 61 F HN 0.251 nan 8.300 nan 0.000 0.514 62 P HA 0.030 nan 4.420 nan 0.000 0.274 62 P C 0.180 177.540 177.300 0.100 0.000 1.246 62 P CA -0.164 62.962 63.100 0.043 0.000 0.795 62 P CB 1.127 32.839 31.700 0.020 0.000 1.006 63 D N -0.217 120.219 120.400 0.060 0.000 2.182 63 D HA -0.170 4.471 4.640 0.001 0.000 0.201 63 D C 0.683 177.028 176.300 0.075 0.000 0.986 63 D CA 1.448 55.484 54.000 0.059 0.000 0.847 63 D CB -0.203 40.615 40.800 0.031 0.000 0.942 63 D HN 0.237 nan 8.370 nan 0.000 0.467 64 D N -1.290 119.156 120.400 0.077 0.000 2.328 64 D HA -0.026 4.615 4.640 0.001 0.000 0.221 64 D C -0.249 176.109 176.300 0.096 0.000 1.072 64 D CA -0.135 53.904 54.000 0.065 0.000 0.850 64 D CB -0.390 40.433 40.800 0.039 0.000 0.922 64 D HN 0.320 nan 8.370 nan 0.000 0.516 65 Y N 2.415 122.735 120.300 0.033 0.000 2.712 65 Y HA 0.078 4.627 4.550 -0.001 0.000 0.333 65 Y C -1.278 174.658 175.900 0.060 0.000 1.225 65 Y CA -1.174 56.967 58.100 0.069 0.000 1.499 65 Y CB 0.960 39.498 38.460 0.130 0.000 1.288 65 Y HN -0.044 nan 8.280 nan 0.000 0.575 66 P HA 0.037 nan 4.420 nan 0.000 0.261 66 P C 1.166 178.371 177.300 -0.159 0.000 1.268 66 P CA 0.607 63.146 63.100 -0.934 0.000 0.833 66 P CB 0.351 31.525 31.700 -0.876 0.000 1.231 67 L N -0.985 120.204 121.223 -0.057 0.000 2.093 67 L HA -0.069 4.272 4.340 0.001 0.000 0.208 67 L C 0.802 177.755 176.870 0.139 0.000 1.085 67 L CA 1.206 56.080 54.840 0.056 0.000 0.755 67 L CB -0.410 41.658 42.059 0.016 0.000 0.904 67 L HN -0.059 nan 8.230 nan 0.000 0.435 68 K N 0.241 120.685 120.400 0.074 0.000 2.156 68 K HA 0.293 4.614 4.320 0.001 0.000 0.271 68 K C -2.264 174.279 176.600 -0.095 0.000 0.995 68 K CA -2.373 53.918 56.287 0.007 0.000 0.890 68 K CB 0.639 33.144 32.500 0.008 0.000 1.073 68 K HN -0.205 nan 8.250 nan 0.000 0.454 69 P HA 0.153 nan 4.420 nan 0.000 0.272 69 P C -2.528 174.582 177.300 -0.316 0.000 1.230 69 P CA -1.372 61.190 63.100 -0.896 0.000 0.788 69 P CB -0.049 30.942 31.700 -1.181 0.000 0.949 70 P HA 0.237 nan 4.420 nan 0.000 0.272 70 P C -0.159 176.932 177.300 -0.347 0.000 1.223 70 P CA 0.020 62.859 63.100 -0.436 0.000 0.784 70 P CB 0.540 31.794 31.700 -0.744 0.000 0.923 71 I N 1.418 121.800 120.570 -0.313 0.000 2.371 71 I HA 0.211 4.382 4.170 0.001 0.000 0.290 71 I C 0.010 176.010 176.117 -0.195 0.000 1.028 71 I CA -0.347 60.846 61.300 -0.179 0.000 1.345 71 I CB 1.060 39.009 38.000 -0.084 0.000 1.407 71 I HN 0.008 nan 8.210 nan 0.000 0.501 72 V N 7.657 127.498 119.914 -0.123 0.000 2.623 72 V HA 0.512 4.633 4.120 0.001 0.000 0.304 72 V C -1.057 174.999 176.094 -0.063 0.000 1.054 72 V CA -0.693 61.487 62.300 -0.200 0.000 0.882 72 V CB 1.424 33.096 31.823 -0.252 0.000 1.002 72 V HN 0.651 nan 8.190 nan 0.000 0.424 73 Y N 2.189 122.357 120.300 -0.221 0.000 2.609 73 Y HA 0.810 5.360 4.550 0.001 0.000 0.336 73 Y C -1.416 174.373 175.900 -0.185 0.000 1.129 73 Y CA -1.794 56.212 58.100 -0.157 0.000 1.040 73 Y CB 1.130 39.561 38.460 -0.048 0.000 1.310 73 Y HN 0.382 nan 8.280 nan 0.000 0.460 74 F N 2.814 122.830 119.950 0.110 0.000 2.412 74 F HA 0.436 4.964 4.527 0.003 0.000 0.348 74 F C 0.430 176.315 175.800 0.141 0.000 1.102 74 F CA -0.279 57.758 58.000 0.061 0.000 1.196 74 F CB 0.720 39.755 39.000 0.058 0.000 1.144 74 F HN 0.381 nan 8.300 nan 0.000 0.541 75 L N 2.743 124.125 121.223 0.266 0.000 2.476 75 L HA 0.149 4.490 4.340 0.001 0.000 0.255 75 L C 0.328 177.348 176.870 0.250 0.000 1.218 75 L CA -0.903 54.072 54.840 0.225 0.000 0.819 75 L CB 0.281 42.416 42.059 0.127 0.000 1.119 75 L HN 0.439 nan 8.230 nan 0.000 0.485 76 Q N 1.659 121.573 119.800 0.189 0.000 2.314 76 Q HA 0.167 4.508 4.340 0.001 0.000 0.258 76 Q C -0.623 175.458 176.000 0.135 0.000 0.954 76 Q CA -0.164 55.732 55.803 0.155 0.000 0.890 76 Q CB 0.992 29.800 28.738 0.115 0.000 1.210 76 Q HN 0.233 nan 8.270 nan 0.000 0.410 77 K N 3.594 124.076 120.400 0.136 0.000 2.205 77 K HA 0.401 4.722 4.320 0.001 0.000 0.279 77 K C -2.164 174.571 176.600 0.226 0.000 1.027 77 K CA -1.796 54.584 56.287 0.155 0.000 0.932 77 K CB 0.509 33.089 32.500 0.133 0.000 1.032 77 K HN 0.399 nan 8.250 nan 0.000 0.466 78 P HA 0.248 nan 4.420 nan 0.000 0.276 78 P C -2.558 174.624 177.300 -0.196 0.000 1.252 78 P CA -1.627 61.474 63.100 0.002 0.000 0.802 78 P CB -0.307 31.399 31.700 0.010 0.000 1.035 79 P HA 0.094 nan 4.420 nan 0.000 0.269 79 P C -0.384 176.724 177.300 -0.319 0.000 1.209 79 P CA 0.248 62.775 63.100 -0.954 0.000 0.776 79 P CB 0.443 31.080 31.700 -1.772 0.000 0.876 80 K N 2.530 122.941 120.400 0.018 0.000 2.284 80 K HA 0.250 4.571 4.320 0.001 0.000 0.287 80 K C 0.111 176.820 176.600 0.181 0.000 1.081 80 K CA -0.044 56.294 56.287 0.084 0.000 0.910 80 K CB 0.150 32.707 32.500 0.095 0.000 1.088 80 K HN 0.595 nan 8.250 nan 0.000 0.478 81 H N 1.294 120.356 119.070 -0.012 0.000 3.085 81 H HA 0.064 4.621 4.556 0.002 0.000 0.356 81 H C 0.317 175.616 175.328 -0.049 0.000 1.178 81 H CA -0.345 55.704 56.048 0.002 0.000 1.214 81 H CB 1.950 31.693 29.762 -0.031 0.000 1.881 81 H HN 0.457 nan 8.280 nan 0.000 0.538 82 T N 1.545 115.861 114.554 -0.397 0.000 2.737 82 T HA -0.148 4.203 4.350 0.001 0.000 0.269 82 T C 1.042 175.632 174.700 -0.182 0.000 1.040 82 T CA 1.401 63.302 62.100 -0.332 0.000 1.142 82 T CB -0.180 68.360 68.868 -0.547 0.000 0.861 82 T HN 0.498 nan 8.240 nan 0.000 0.456 83 H N -0.229 119.034 119.070 0.321 0.000 2.519 83 H HA 0.418 4.975 4.556 0.002 0.000 0.289 83 H C -0.268 175.164 175.328 0.174 0.000 1.040 83 H CA -0.095 56.096 56.048 0.238 0.000 1.165 83 H CB 0.022 29.926 29.762 0.237 0.000 1.462 83 H HN 0.168 nan 8.280 nan 0.000 0.555 84 V N 1.319 121.376 119.914 0.239 0.000 2.407 84 V HA 0.103 4.224 4.120 0.001 0.000 0.291 84 V C 0.134 176.286 176.094 0.097 0.000 1.018 84 V CA -0.833 61.553 62.300 0.143 0.000 0.842 84 V CB 1.029 32.862 31.823 0.017 0.000 0.996 84 V HN 0.097 nan 8.190 nan 0.000 0.426 85 Y N 1.383 121.742 120.300 0.098 0.000 2.314 85 Y HA 0.091 4.642 4.550 0.001 0.000 0.334 85 Y C 2.158 178.093 175.900 0.058 0.000 1.266 85 Y CA -0.331 57.808 58.100 0.065 0.000 1.391 85 Y CB 1.574 40.066 38.460 0.054 0.000 1.306 85 Y HN 0.999 nan 8.280 nan 0.000 0.558 86 S N 0.230 115.954 115.700 0.041 0.000 2.407 86 S HA -0.280 4.190 4.470 0.001 0.000 0.235 86 S C 1.226 175.857 174.600 0.052 0.000 1.036 86 S CA 1.785 60.009 58.200 0.041 0.000 1.013 86 S CB -0.660 62.557 63.200 0.028 0.000 0.820 86 S HN 0.891 nan 8.310 nan 0.000 0.476 87 N N 1.511 120.236 118.700 0.042 0.000 2.449 87 N HA 0.178 4.918 4.740 0.001 0.000 0.191 87 N C 1.280 176.841 175.510 0.085 0.000 1.161 87 N CA 0.852 53.921 53.050 0.032 0.000 0.863 87 N CB -0.584 37.886 38.487 -0.028 0.000 0.980 87 N HN 0.713 nan 8.380 nan 0.000 0.458 88 G N -0.316 108.574 108.800 0.150 0.000 2.205 88 G HA2 -0.273 3.688 3.960 0.001 0.000 0.261 88 G HA3 -0.273 3.688 3.960 0.001 0.000 0.261 88 G C -0.409 174.675 174.900 0.308 0.000 0.980 88 G CA 0.243 45.518 45.100 0.292 0.000 0.632 88 G HN 0.482 nan 8.290 nan 0.000 0.533 89 D N 0.266 120.760 120.400 0.157 0.000 2.419 89 D HA 0.440 5.081 4.640 0.001 0.000 0.236 89 D C 0.893 177.284 176.300 0.151 0.000 1.165 89 D CA 0.524 54.596 54.000 0.121 0.000 0.882 89 D CB 0.739 41.555 40.800 0.028 0.000 1.201 89 D HN 0.393 nan 8.370 nan 0.000 0.443 90 I N 0.815 121.457 120.570 0.121 0.000 2.509 90 I HA 0.152 4.323 4.170 0.001 0.000 0.293 90 I C -0.270 175.893 176.117 0.077 0.000 1.020 90 I CA -0.854 60.521 61.300 0.125 0.000 1.088 90 I CB 2.107 40.166 38.000 0.097 0.000 1.267 90 I HN 0.276 nan 8.210 nan 0.000 0.430 91 C N 8.134 127.495 119.300 0.102 0.000 2.200 91 C HA 0.723 5.184 4.460 0.001 0.000 0.328 91 C C -0.627 174.328 174.990 -0.059 0.000 1.148 91 C CA -0.314 58.735 59.018 0.052 0.000 1.624 91 C CB -0.949 26.878 27.740 0.146 0.000 2.167 91 C HN 0.636 nan 8.230 nan 0.000 0.484 92 L N 5.664 126.853 121.223 -0.057 0.000 2.580 92 L HA 0.370 4.711 4.340 0.001 0.000 0.266 92 L C 0.915 177.759 176.870 -0.044 0.000 0.955 92 L CA 0.331 55.123 54.840 -0.081 0.000 0.886 92 L CB 1.726 43.754 42.059 -0.052 0.000 1.263 92 L HN 0.642 nan 8.230 nan 0.000 0.406 93 S N 3.785 119.457 115.700 -0.047 0.000 2.387 93 S HA -0.142 4.329 4.470 0.001 0.000 0.230 93 S C 1.613 176.227 174.600 0.024 0.000 1.035 93 S CA 1.914 60.108 58.200 -0.012 0.000 1.014 93 S CB -0.388 62.803 63.200 -0.015 0.000 0.836 93 S HN 0.694 nan 8.310 nan 0.000 0.466 94 L N 0.556 121.794 121.223 0.025 0.000 2.261 94 L HA -0.065 4.276 4.340 0.001 0.000 0.216 94 L C 1.827 178.783 176.870 0.142 0.000 1.114 94 L CA 0.905 55.788 54.840 0.072 0.000 0.777 94 L CB -0.378 41.711 42.059 0.050 0.000 0.910 94 L HN 0.306 nan 8.230 nan 0.000 0.440 95 L N -1.556 119.707 121.223 0.065 0.000 2.567 95 L HA 0.134 4.475 4.340 0.001 0.000 0.225 95 L C 1.407 178.264 176.870 -0.022 0.000 1.119 95 L CA 0.246 55.093 54.840 0.012 0.000 0.871 95 L CB 0.040 42.077 42.059 -0.038 0.000 1.036 95 L HN 0.239 nan 8.230 nan 0.000 0.459 96 G N -1.233 107.587 108.800 0.033 0.000 3.259 96 G HA2 -0.001 3.960 3.960 0.001 0.000 0.193 96 G HA3 -0.001 3.960 3.960 0.001 0.000 0.193 96 G C 0.057 174.998 174.900 0.067 0.000 1.457 96 G CA 0.072 45.184 45.100 0.020 0.000 0.771 96 G HN 0.016 nan 8.290 nan 0.000 0.765 97 D N 0.795 121.220 120.400 0.042 0.000 2.191 97 D HA -0.079 4.561 4.640 0.001 0.000 0.195 97 D C 0.870 177.203 176.300 0.055 0.000 1.003 97 D CA 1.516 55.541 54.000 0.042 0.000 0.867 97 D CB 0.180 40.994 40.800 0.023 0.000 0.926 97 D HN 0.179 nan 8.370 nan 0.000 0.450 98 D N -1.406 119.031 120.400 0.060 0.000 2.388 98 D HA 0.005 4.645 4.640 0.001 0.000 0.221 98 D C -0.249 176.094 176.300 0.072 0.000 1.133 98 D CA -0.314 53.715 54.000 0.047 0.000 0.831 98 D CB -0.341 40.472 40.800 0.023 0.000 0.962 98 D HN 0.268 nan 8.370 nan 0.000 0.502 99 Y N 2.195 122.490 120.300 -0.008 0.000 2.610 99 Y HA 0.134 4.684 4.550 0.000 0.000 0.332 99 Y C 0.212 176.109 175.900 -0.006 0.000 1.201 99 Y CA 0.030 58.128 58.100 -0.004 0.000 1.465 99 Y CB 0.361 38.821 38.460 -0.000 0.000 1.283 99 Y HN -0.183 nan 8.280 nan 0.000 0.563 100 N N 7.525 125.796 118.700 -0.716 0.000 2.314 100 N HA 0.310 5.050 4.740 0.001 0.000 0.294 100 N C -2.439 172.469 175.510 -1.003 0.000 1.029 100 N CA -2.318 50.371 53.050 -0.602 0.000 0.845 100 N CB 2.438 40.747 38.487 -0.296 0.000 1.321 100 N HN 0.339 nan 8.380 nan 0.000 0.481 101 P HA 0.018 nan 4.420 nan 0.000 0.234 101 P C 0.554 177.689 177.300 -0.275 0.000 1.167 101 P CA 0.711 63.535 63.100 -0.459 0.000 0.763 101 P CB 0.395 31.986 31.700 -0.182 0.000 0.835 102 S N -0.629 114.926 115.700 -0.241 0.000 2.528 102 S HA 0.106 4.577 4.470 0.001 0.000 0.219 102 S C 0.944 175.500 174.600 -0.073 0.000 0.985 102 S CA -0.131 57.996 58.200 -0.120 0.000 0.914 102 S CB -0.556 62.590 63.200 -0.091 0.000 0.776 102 S HN 0.158 nan 8.310 nan 0.000 0.526 103 L N 3.281 124.433 121.223 -0.119 0.000 2.499 103 L HA 0.086 4.427 4.340 0.001 0.000 0.273 103 L C 0.865 177.798 176.870 0.105 0.000 1.195 103 L CA -0.466 54.366 54.840 -0.013 0.000 0.882 103 L CB 0.121 42.170 42.059 -0.016 0.000 1.133 103 L HN 0.202 nan 8.230 nan 0.000 0.483 104 S N 3.262 119.031 115.700 0.115 0.000 2.592 104 S HA 0.234 4.705 4.470 0.001 0.000 0.271 104 S C 1.312 176.049 174.600 0.228 0.000 1.326 104 S CA -0.919 57.389 58.200 0.179 0.000 1.024 104 S CB 1.263 64.545 63.200 0.137 0.000 0.921 104 S HN 0.428 nan 8.310 nan 0.000 0.527 105 I N 1.980 122.743 120.570 0.321 0.000 2.252 105 I HA -0.109 4.062 4.170 0.001 0.000 0.245 105 I C 2.796 179.153 176.117 0.401 0.000 1.102 105 I CA 1.336 62.843 61.300 0.346 0.000 1.385 105 I CB -2.069 36.178 38.000 0.411 0.000 1.064 105 I HN 0.889 nan 8.210 nan 0.000 0.414 106 S N 1.129 117.079 115.700 0.416 0.000 2.372 106 S HA -0.192 4.279 4.470 0.001 0.000 0.227 106 S C 2.171 176.792 174.600 0.035 0.000 1.044 106 S CA 1.986 60.239 58.200 0.088 0.000 1.050 106 S CB -0.677 62.444 63.200 -0.131 0.000 0.901 106 S HN 0.557 nan 8.310 nan 0.000 0.447 107 G N 1.017 109.851 108.800 0.058 0.000 2.408 107 G HA2 -0.069 3.892 3.960 0.001 0.000 0.217 107 G HA3 -0.069 3.892 3.960 0.001 0.000 0.217 107 G C 1.447 176.370 174.900 0.038 0.000 1.150 107 G CA 0.739 45.857 45.100 0.030 0.000 0.776 107 G HN 0.509 nan 8.290 nan 0.000 0.542 108 L N 0.202 121.471 121.223 0.077 0.000 2.017 108 L HA -0.097 4.244 4.340 0.001 0.000 0.208 108 L C 3.010 179.890 176.870 0.017 0.000 1.073 108 L CA 0.632 55.504 54.840 0.054 0.000 0.745 108 L CB -0.492 41.610 42.059 0.072 0.000 0.894 108 L HN 0.095 nan 8.230 nan 0.000 0.432 109 V N -0.217 119.729 119.914 0.053 0.000 2.343 109 V HA -0.293 3.828 4.120 0.001 0.000 0.247 109 V C 2.381 178.445 176.094 -0.051 0.000 1.051 109 V CA 1.529 63.839 62.300 0.017 0.000 1.036 109 V CB -0.402 31.522 31.823 0.168 0.000 0.654 109 V HN 0.299 nan 8.190 nan 0.000 0.451 110 L N 0.112 121.310 121.223 -0.041 0.000 2.083 110 L HA -0.131 4.210 4.340 0.001 0.000 0.209 110 L C 2.535 179.368 176.870 -0.062 0.000 1.083 110 L CA 2.033 56.833 54.840 -0.067 0.000 0.752 110 L CB -0.627 41.399 42.059 -0.055 0.000 0.899 110 L HN 0.281 nan 8.230 nan 0.000 0.433 111 S N -0.564 115.113 115.700 -0.040 0.000 2.399 111 S HA -0.124 4.347 4.470 0.001 0.000 0.231 111 S C 1.941 176.509 174.600 -0.054 0.000 1.022 111 S CA 1.596 59.776 58.200 -0.034 0.000 0.983 111 S CB -0.393 62.797 63.200 -0.017 0.000 0.803 111 S HN 0.448 nan 8.310 nan 0.000 0.480 112 I N 1.085 121.610 120.570 -0.075 0.000 2.252 112 I HA -0.142 4.029 4.170 0.001 0.000 0.245 112 I C 1.969 178.006 176.117 -0.134 0.000 1.102 112 I CA 1.106 62.352 61.300 -0.090 0.000 1.385 112 I CB -0.320 37.618 38.000 -0.103 0.000 1.064 112 I HN 0.239 nan 8.210 nan 0.000 0.414 113 I N -0.273 120.177 120.570 -0.199 0.000 2.226 113 I HA -0.299 3.872 4.170 0.001 0.000 0.245 113 I C 2.766 178.808 176.117 -0.126 0.000 1.100 113 I CA 1.230 62.349 61.300 -0.303 0.000 1.374 113 I CB -0.376 37.377 38.000 -0.413 0.000 1.057 113 I HN 0.200 nan 8.210 nan 0.000 0.413 114 S N 0.858 116.515 115.700 -0.071 0.000 2.353 114 S HA -0.288 4.182 4.470 0.001 0.000 0.222 114 S C 2.191 176.798 174.600 0.013 0.000 1.035 114 S CA 1.859 60.052 58.200 -0.011 0.000 1.025 114 S CB -0.315 62.880 63.200 -0.007 0.000 0.902 114 S HN 0.392 nan 8.310 nan 0.000 0.440 115 M N 0.593 120.182 119.600 -0.017 0.000 2.082 115 M HA -0.142 4.339 4.480 0.001 0.000 0.258 115 M C 1.965 178.256 176.300 -0.014 0.000 1.069 115 M CA 1.761 57.062 55.300 0.001 0.000 1.102 115 M CB -0.400 32.166 32.600 -0.055 0.000 1.336 115 M HN 0.412 nan 8.290 nan 0.000 0.404 116 L N -0.336 120.800 121.223 -0.145 0.000 2.017 116 L HA -0.145 4.196 4.340 0.001 0.000 0.208 116 L C 1.502 178.532 176.870 0.268 0.000 1.073 116 L CA 0.523 55.306 54.840 -0.096 0.000 0.745 116 L CB -0.646 41.254 42.059 -0.265 0.000 0.894 116 L HN 0.258 nan 8.230 nan 0.000 0.432 117 S N 0.000 115.810 115.700 0.183 0.000 2.498 117 S HA 0.000 4.471 4.470 0.001 0.000 0.327 117 S CA 0.000 58.325 58.200 0.208 0.000 1.107 117 S CB 0.000 63.295 63.200 0.158 0.000 0.593 117 S HN 0.000 nan 8.310 nan 0.000 0.517