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 1ugi_1_F DATA FIRST_RESID 2 DATA SEQUENCE TNLSDIIEKE TGKQLVIQES ILMLPEEVEE VIGNKPESDI LVHTAYDEST DATA SEQUENCE DENVMLLTSD APEYKPWALV IQDSNGENKI KML 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 2 T HA 0.000 nan 4.350 nan 0.000 0.228 2 T C 0.000 174.674 174.700 -0.044 0.000 1.109 2 T CA 0.000 62.084 62.100 -0.027 0.000 1.349 2 T CB 0.000 68.856 68.868 -0.020 0.000 0.612 3 N N 2.469 121.136 118.700 -0.055 0.000 2.643 3 N HA 0.581 5.321 4.740 -0.000 0.000 0.305 3 N C 1.171 176.623 175.510 -0.096 0.000 1.283 3 N CA -1.312 51.687 53.050 -0.086 0.000 0.946 3 N CB 0.140 38.578 38.487 -0.082 0.000 1.149 3 N HN 0.547 nan 8.380 nan 0.000 0.600 4 L N -1.167 119.972 121.223 -0.139 0.000 2.056 4 L HA -0.064 4.275 4.340 -0.000 0.000 0.207 4 L C 2.416 179.231 176.870 -0.090 0.000 1.078 4 L CA 1.306 56.053 54.840 -0.155 0.000 0.749 4 L CB -0.628 41.273 42.059 -0.263 0.000 0.901 4 L HN 0.709 nan 8.230 nan 0.000 0.433 5 S N -0.283 115.375 115.700 -0.071 0.000 2.399 5 S HA -0.199 4.271 4.470 -0.000 0.000 0.231 5 S C 1.607 176.187 174.600 -0.033 0.000 1.022 5 S CA 1.582 59.758 58.200 -0.041 0.000 0.983 5 S CB -0.246 62.935 63.200 -0.031 0.000 0.803 5 S HN 0.403 nan 8.310 nan 0.000 0.480 6 D N 1.171 121.549 120.400 -0.038 0.000 2.123 6 D HA -0.004 4.635 4.640 -0.000 0.000 0.200 6 D C 1.875 178.160 176.300 -0.025 0.000 0.976 6 D CA 1.034 55.016 54.000 -0.029 0.000 0.831 6 D CB -0.417 40.366 40.800 -0.029 0.000 0.974 6 D HN 0.478 nan 8.370 nan 0.000 0.469 7 I N 0.807 121.359 120.570 -0.031 0.000 2.163 7 I HA -0.255 3.914 4.170 -0.000 0.000 0.243 7 I C 2.418 178.526 176.117 -0.015 0.000 1.085 7 I CA 0.938 62.225 61.300 -0.021 0.000 1.347 7 I CB -0.221 37.765 38.000 -0.023 0.000 1.044 7 I HN -0.062 nan 8.210 nan 0.000 0.408 8 I N 0.268 120.828 120.570 -0.017 0.000 2.252 8 I HA -0.261 3.908 4.170 -0.000 0.000 0.245 8 I C 2.672 178.781 176.117 -0.013 0.000 1.102 8 I CA 1.334 62.628 61.300 -0.010 0.000 1.385 8 I CB -0.335 37.662 38.000 -0.005 0.000 1.064 8 I HN 0.287 nan 8.210 nan 0.000 0.414 9 E N 1.369 121.559 120.200 -0.016 0.000 2.110 9 E HA -0.296 4.054 4.350 -0.000 0.000 0.193 9 E C 2.207 178.797 176.600 -0.016 0.000 0.988 9 E CA 1.246 57.636 56.400 -0.017 0.000 0.804 9 E CB 0.036 29.726 29.700 -0.017 0.000 0.745 9 E HN 0.327 nan 8.360 nan 0.000 0.458 10 K N 0.150 120.541 120.400 -0.014 0.000 2.148 10 K HA -0.136 4.184 4.320 -0.000 0.000 0.204 10 K C 1.843 178.435 176.600 -0.013 0.000 1.050 10 K CA 1.042 57.322 56.287 -0.013 0.000 0.942 10 K CB 0.188 32.681 32.500 -0.011 0.000 0.724 10 K HN 0.012 nan 8.250 nan 0.000 0.446 11 E N -0.261 119.931 120.200 -0.013 0.000 2.158 11 E HA -0.069 4.281 4.350 -0.000 0.000 0.191 11 E C 1.573 178.163 176.600 -0.016 0.000 0.982 11 E CA 1.557 57.949 56.400 -0.014 0.000 0.823 11 E CB 0.502 30.194 29.700 -0.013 0.000 0.766 11 E HN 0.558 nan 8.360 nan 0.000 0.468 12 T N -5.252 109.291 114.554 -0.017 0.000 3.041 12 T HA 0.335 4.685 4.350 -0.000 0.000 0.276 12 T C 1.434 176.121 174.700 -0.022 0.000 0.948 12 T CA 0.727 62.815 62.100 -0.020 0.000 0.885 12 T CB 0.848 69.703 68.868 -0.022 0.000 1.175 12 T HN 0.155 nan 8.240 nan 0.000 0.529 13 G N 2.747 111.535 108.800 -0.019 0.000 2.212 13 G HA2 -0.280 3.680 3.960 -0.000 0.000 0.266 13 G HA3 -0.280 3.680 3.960 -0.000 0.000 0.266 13 G C 0.042 174.929 174.900 -0.022 0.000 0.978 13 G CA 0.589 45.678 45.100 -0.019 0.000 0.632 13 G HN 0.947 nan 8.290 nan 0.000 0.537 14 K N 0.141 120.526 120.400 -0.025 0.000 2.110 14 K HA 0.646 4.966 4.320 -0.000 0.000 0.263 14 K C -0.362 176.225 176.600 -0.023 0.000 0.975 14 K CA -0.771 55.499 56.287 -0.028 0.000 0.895 14 K CB 1.867 34.342 32.500 -0.041 0.000 1.060 14 K HN 0.340 nan 8.250 nan 0.000 0.448 15 Q N 3.194 122.981 119.800 -0.021 0.000 2.363 15 Q HA 0.445 4.785 4.340 -0.000 0.000 0.265 15 Q C -1.742 174.250 176.000 -0.012 0.000 1.032 15 Q CA -0.439 55.355 55.803 -0.016 0.000 0.746 15 Q CB 1.044 29.774 28.738 -0.014 0.000 1.237 15 Q HN 0.732 nan 8.270 nan 0.000 0.475 16 L N 2.289 123.508 121.223 -0.007 0.000 2.283 16 L HA 0.701 5.040 4.340 -0.000 0.000 0.259 16 L C -0.619 176.259 176.870 0.014 0.000 1.027 16 L CA -1.718 53.124 54.840 0.003 0.000 0.828 16 L CB 2.237 44.296 42.059 0.000 0.000 1.380 16 L HN 0.321 nan 8.230 nan 0.000 0.425 17 V N 2.974 122.906 119.914 0.030 0.000 2.432 17 V HA 0.254 4.374 4.120 -0.000 0.000 0.275 17 V C 0.151 176.272 176.094 0.046 0.000 1.043 17 V CA -0.410 61.910 62.300 0.033 0.000 0.925 17 V CB 1.234 33.081 31.823 0.039 0.000 0.985 17 V HN 0.306 nan 8.190 nan 0.000 0.466 18 I N 5.143 125.736 120.570 0.038 0.000 2.365 18 I HA 0.347 4.517 4.170 -0.000 0.000 0.291 18 I C 0.409 176.567 176.117 0.068 0.000 1.004 18 I CA -0.533 60.801 61.300 0.056 0.000 1.311 18 I CB 1.057 39.079 38.000 0.037 0.000 1.401 18 I HN 0.560 nan 8.210 nan 0.000 0.491 19 Q N 3.939 123.790 119.800 0.086 0.000 2.317 19 Q HA 0.245 4.584 4.340 -0.000 0.000 0.229 19 Q C 0.039 176.092 176.000 0.088 0.000 0.984 19 Q CA -0.660 55.187 55.803 0.074 0.000 0.911 19 Q CB 1.075 29.852 28.738 0.064 0.000 1.217 19 Q HN 0.408 nan 8.270 nan 0.000 0.501 20 E N 1.238 121.476 120.200 0.064 0.000 2.442 20 E HA 0.003 4.353 4.350 -0.000 0.000 0.262 20 E C -0.032 176.598 176.600 0.050 0.000 1.004 20 E CA 0.119 56.558 56.400 0.065 0.000 0.928 20 E CB 0.506 30.231 29.700 0.041 0.000 0.937 20 E HN 0.594 nan 8.360 nan 0.000 0.446 21 S N 2.640 118.370 115.700 0.051 0.000 2.585 21 S HA 0.364 4.833 4.470 -0.000 0.000 0.273 21 S C 0.287 174.845 174.600 -0.070 0.000 1.339 21 S CA -0.554 57.600 58.200 -0.076 0.000 1.028 21 S CB 0.564 63.684 63.200 -0.133 0.000 0.906 21 S HN 0.384 nan 8.310 nan 0.000 0.528 22 I N 2.046 122.551 120.570 -0.108 0.000 2.465 22 I HA 0.347 4.517 4.170 -0.000 0.000 0.291 22 I C -0.649 175.421 176.117 -0.078 0.000 1.014 22 I CA -1.011 60.250 61.300 -0.064 0.000 1.093 22 I CB 1.835 39.812 38.000 -0.038 0.000 1.267 22 I HN 0.560 nan 8.210 nan 0.000 0.431 23 L N 7.481 128.670 121.223 -0.057 0.000 2.326 23 L HA 0.521 4.861 4.340 -0.000 0.000 0.278 23 L C -0.654 176.187 176.870 -0.048 0.000 1.092 23 L CA 0.411 55.215 54.840 -0.060 0.000 0.810 23 L CB 0.718 42.746 42.059 -0.052 0.000 1.153 23 L HN 0.469 nan 8.230 nan 0.000 0.439 24 M N 5.388 124.957 119.600 -0.052 0.000 2.386 24 M HA 0.393 4.873 4.480 -0.000 0.000 0.293 24 M C -0.700 175.566 176.300 -0.056 0.000 1.120 24 M CA -0.562 54.714 55.300 -0.040 0.000 0.909 24 M CB 1.903 34.491 32.600 -0.020 0.000 1.661 24 M HN 0.439 nan 8.290 nan 0.000 0.452 25 L N 3.788 124.983 121.223 -0.048 0.000 2.473 25 L HA 0.110 4.450 4.340 -0.000 0.000 0.268 25 L C -1.187 175.643 176.870 -0.067 0.000 1.215 25 L CA -1.212 53.593 54.840 -0.058 0.000 0.823 25 L CB 0.103 42.138 42.059 -0.041 0.000 1.099 25 L HN 0.468 nan 8.230 nan 0.000 0.483 26 P HA -0.192 nan 4.420 nan 0.000 0.216 26 P C 0.841 178.116 177.300 -0.041 0.000 1.153 26 P CA 1.292 64.334 63.100 -0.097 0.000 0.858 26 P CB 0.210 31.849 31.700 -0.102 0.000 0.789 27 E N -0.324 119.860 120.200 -0.027 0.000 2.152 27 E HA -0.150 4.200 4.350 -0.000 0.000 0.192 27 E C 1.864 178.466 176.600 0.004 0.000 0.983 27 E CA 0.942 57.338 56.400 -0.006 0.000 0.818 27 E CB -0.812 28.884 29.700 -0.006 0.000 0.758 27 E HN 0.409 nan 8.360 nan 0.000 0.467 28 E N 0.479 120.677 120.200 -0.004 0.000 2.077 28 E HA -0.142 4.208 4.350 -0.000 0.000 0.193 28 E C 2.045 178.659 176.600 0.025 0.000 0.989 28 E CA 1.144 57.547 56.400 0.006 0.000 0.800 28 E CB -0.037 29.661 29.700 -0.004 0.000 0.746 28 E HN 0.059 nan 8.360 nan 0.000 0.452 29 V N 1.512 121.443 119.914 0.028 0.000 2.261 29 V HA -0.285 3.835 4.120 -0.000 0.000 0.246 29 V C 2.439 178.603 176.094 0.116 0.000 1.047 29 V CA 2.164 64.512 62.300 0.079 0.000 1.015 29 V CB -0.483 31.380 31.823 0.066 0.000 0.642 29 V HN 0.334 nan 8.190 nan 0.000 0.446 30 E N 0.059 120.319 120.200 0.101 0.000 2.118 30 E HA -0.334 4.016 4.350 -0.000 0.000 0.195 30 E C 2.122 178.773 176.600 0.084 0.000 0.992 30 E CA 1.818 58.288 56.400 0.116 0.000 0.804 30 E CB -0.076 29.672 29.700 0.081 0.000 0.741 30 E HN 0.643 nan 8.360 nan 0.000 0.458 31 E N 0.186 120.421 120.200 0.059 0.000 2.077 31 E HA -0.142 4.208 4.350 -0.000 0.000 0.193 31 E C 1.979 178.606 176.600 0.045 0.000 0.989 31 E CA 1.341 57.768 56.400 0.044 0.000 0.800 31 E CB -0.264 29.455 29.700 0.032 0.000 0.746 31 E HN 0.174 nan 8.360 nan 0.000 0.452 32 V N 0.315 120.262 119.914 0.054 0.000 2.379 32 V HA -0.150 3.970 4.120 -0.000 0.000 0.245 32 V C 1.983 178.106 176.094 0.049 0.000 1.044 32 V CA 1.300 63.629 62.300 0.049 0.000 1.036 32 V CB -0.229 31.629 31.823 0.057 0.000 0.664 32 V HN 0.346 nan 8.190 nan 0.000 0.453 33 I N -0.300 120.314 120.570 0.073 0.000 3.035 33 I HA 0.240 4.409 4.170 -0.000 0.000 0.271 33 I C 1.987 178.120 176.117 0.027 0.000 1.190 33 I CA 1.397 62.725 61.300 0.047 0.000 1.472 33 I CB -0.929 37.125 38.000 0.091 0.000 1.116 33 I HN 0.468 nan 8.210 nan 0.000 0.443 34 G N 1.832 110.666 108.800 0.056 0.000 2.159 34 G HA2 -0.235 3.724 3.960 -0.000 0.000 0.256 34 G HA3 -0.235 3.724 3.960 -0.000 0.000 0.256 34 G C 0.233 175.170 174.900 0.062 0.000 0.977 34 G CA 0.080 45.206 45.100 0.044 0.000 0.652 34 G HN 0.388 nan 8.290 nan 0.000 0.531 35 N N -0.491 118.283 118.700 0.123 0.000 2.357 35 N HA 0.483 5.223 4.740 -0.000 0.000 0.284 35 N C -1.104 174.603 175.510 0.328 0.000 1.236 35 N CA -0.680 52.482 53.050 0.187 0.000 0.774 35 N CB 1.844 40.424 38.487 0.155 0.000 1.534 35 N HN 0.221 nan 8.380 nan 0.000 0.478 36 K N 1.840 122.396 120.400 0.260 0.000 2.274 36 K HA 0.457 4.776 4.320 -0.000 0.000 0.262 36 K C -2.317 174.330 176.600 0.078 0.000 0.961 36 K CA -1.545 54.835 56.287 0.155 0.000 0.833 36 K CB 1.463 34.003 32.500 0.067 0.000 1.102 36 K HN 0.343 nan 8.250 nan 0.000 0.436 37 P HA 0.088 nan 4.420 nan 0.000 0.278 37 P C -0.212 176.911 177.300 -0.295 0.000 1.258 37 P CA -0.226 62.532 63.100 -0.570 0.000 0.811 37 P CB 1.144 32.113 31.700 -1.219 0.000 1.063 38 E N 0.257 120.297 120.200 -0.266 0.000 2.208 38 E HA -0.005 4.345 4.350 -0.000 0.000 0.193 38 E C 0.074 176.579 176.600 -0.158 0.000 0.988 38 E CA 0.677 56.987 56.400 -0.149 0.000 0.828 38 E CB -0.015 29.625 29.700 -0.099 0.000 0.763 38 E HN 0.346 nan 8.360 nan 0.000 0.478 39 S N -0.376 115.194 115.700 -0.216 0.000 2.840 39 S HA 0.245 4.715 4.470 -0.000 0.000 0.307 39 S C -1.141 173.335 174.600 -0.206 0.000 1.180 39 S CA -0.851 57.245 58.200 -0.173 0.000 0.846 39 S CB 0.756 63.873 63.200 -0.137 0.000 1.233 39 S HN 0.096 nan 8.310 nan 0.000 0.548 40 D N 1.025 121.332 120.400 -0.156 0.000 2.443 40 D HA 0.245 4.885 4.640 -0.000 0.000 0.234 40 D C -0.448 175.745 176.300 -0.179 0.000 1.172 40 D CA 0.520 54.431 54.000 -0.148 0.000 0.878 40 D CB 0.214 40.949 40.800 -0.109 0.000 1.204 40 D HN 0.196 nan 8.370 nan 0.000 0.453 41 I N 1.421 121.897 120.570 -0.157 0.000 2.569 41 I HA 0.265 4.435 4.170 -0.000 0.000 0.296 41 I C -0.023 176.046 176.117 -0.079 0.000 1.028 41 I CA -0.642 60.582 61.300 -0.127 0.000 1.082 41 I CB 1.596 39.517 38.000 -0.132 0.000 1.264 41 I HN 0.122 nan 8.210 nan 0.000 0.429 42 L N 5.504 126.691 121.223 -0.060 0.000 2.289 42 L HA 0.472 4.812 4.340 -0.000 0.000 0.285 42 L C -0.399 176.347 176.870 -0.208 0.000 1.049 42 L CA -0.819 53.929 54.840 -0.153 0.000 0.804 42 L CB 1.734 43.686 42.059 -0.178 0.000 1.195 42 L HN 0.202 nan 8.230 nan 0.000 0.428 43 V N 2.794 122.567 119.914 -0.234 0.000 2.370 43 V HA 0.286 4.406 4.120 -0.000 0.000 0.279 43 V C -0.226 175.729 176.094 -0.231 0.000 1.029 43 V CA -0.604 61.618 62.300 -0.131 0.000 0.870 43 V CB 0.966 32.774 31.823 -0.026 0.000 0.984 43 V HN 0.578 nan 8.190 nan 0.000 0.451 44 H N 2.567 121.684 119.070 0.077 0.000 2.685 44 H HA 0.330 4.885 4.556 -0.000 0.000 0.307 44 H C 0.087 175.449 175.328 0.057 0.000 1.017 44 H CA -0.223 55.865 56.048 0.065 0.000 1.237 44 H CB 1.861 31.663 29.762 0.066 0.000 1.409 44 H HN 0.587 nan 8.280 nan 0.000 0.488 45 T N 2.016 116.651 114.554 0.135 0.000 2.918 45 T HA 0.662 5.012 4.350 -0.000 0.000 0.283 45 T C -0.405 174.360 174.700 0.107 0.000 1.001 45 T CA -0.509 61.656 62.100 0.108 0.000 1.041 45 T CB 0.703 69.621 68.868 0.084 0.000 1.028 45 T HN 0.755 nan 8.240 nan 0.000 0.511 46 A N 3.015 125.897 122.820 0.103 0.000 2.488 46 A HA 0.595 4.915 4.320 -0.000 0.000 0.298 46 A C -1.864 175.801 177.584 0.135 0.000 1.044 46 A CA -0.654 51.445 52.037 0.102 0.000 0.693 46 A CB 1.069 20.108 19.000 0.065 0.000 1.272 46 A HN 0.852 nan 8.150 nan 0.000 0.402 47 Y N 1.672 121.983 120.300 0.019 0.000 2.342 47 Y HA 0.550 5.100 4.550 -0.000 0.000 0.334 47 Y C -0.487 175.419 175.900 0.011 0.000 1.067 47 Y CA -0.512 57.596 58.100 0.014 0.000 1.128 47 Y CB 1.435 39.903 38.460 0.013 0.000 1.200 47 Y HN 0.632 nan 8.280 nan 0.000 0.464 48 D N 5.502 125.467 120.400 -0.726 0.000 2.473 48 D HA 0.128 4.768 4.640 -0.000 0.000 0.226 48 D C 0.484 176.324 176.300 -0.767 0.000 1.089 48 D CA -0.018 53.664 54.000 -0.530 0.000 0.883 48 D CB 0.819 41.441 40.800 -0.297 0.000 1.029 48 D HN 0.765 nan 8.370 nan 0.000 0.517 49 E N 1.283 121.204 120.200 -0.464 0.000 2.153 49 E HA -0.162 4.187 4.350 -0.000 0.000 0.194 49 E C 1.740 178.269 176.600 -0.117 0.000 0.988 49 E CA 0.915 57.213 56.400 -0.169 0.000 0.811 49 E CB 0.148 29.899 29.700 0.085 0.000 0.746 49 E HN 0.581 nan 8.360 nan 0.000 0.466 50 S N 0.231 115.860 115.700 -0.118 0.000 2.419 50 S HA -0.126 4.344 4.470 -0.000 0.000 0.233 50 S C 1.974 176.531 174.600 -0.072 0.000 1.016 50 S CA 1.787 59.945 58.200 -0.070 0.000 0.974 50 S CB -0.309 62.855 63.200 -0.060 0.000 0.786 50 S HN 0.292 nan 8.310 nan 0.000 0.492 51 T N -3.598 110.886 114.554 -0.117 0.000 3.058 51 T HA 0.269 4.619 4.350 -0.000 0.000 0.278 51 T C 0.131 174.772 174.700 -0.099 0.000 0.974 51 T CA 0.411 62.457 62.100 -0.091 0.000 0.893 51 T CB -0.135 68.680 68.868 -0.088 0.000 1.138 51 T HN 0.243 nan 8.240 nan 0.000 0.529 52 D N 1.384 121.683 120.400 -0.168 0.000 2.723 52 D HA -0.145 4.495 4.640 -0.000 0.000 0.236 52 D C -0.564 175.700 176.300 -0.061 0.000 1.138 52 D CA 0.839 54.797 54.000 -0.070 0.000 0.676 52 D CB -1.374 39.467 40.800 0.069 0.000 1.069 52 D HN 0.805 nan 8.370 nan 0.000 0.430 53 E N -0.023 120.054 120.200 -0.206 0.000 2.227 53 E HA 0.478 4.828 4.350 -0.000 0.000 0.268 53 E C -0.119 176.427 176.600 -0.089 0.000 0.907 53 E CA -1.030 55.315 56.400 -0.092 0.000 0.786 53 E CB 1.012 30.663 29.700 -0.082 0.000 1.191 53 E HN 0.103 nan 8.360 nan 0.000 0.411 54 N N 0.997 119.727 118.700 0.050 0.000 2.430 54 N HA 0.300 5.040 4.740 -0.000 0.000 0.292 54 N C -1.283 174.255 175.510 0.046 0.000 1.051 54 N CA -0.280 52.828 53.050 0.097 0.000 0.917 54 N CB 1.860 40.434 38.487 0.144 0.000 1.164 54 N HN 0.110 nan 8.380 nan 0.000 0.484 55 V N 3.933 123.875 119.914 0.046 0.000 2.384 55 V HA 0.416 4.535 4.120 -0.000 0.000 0.287 55 V C 0.033 176.164 176.094 0.062 0.000 1.020 55 V CA -0.487 61.834 62.300 0.036 0.000 0.850 55 V CB 1.187 33.020 31.823 0.017 0.000 0.987 55 V HN 0.531 nan 8.190 nan 0.000 0.436 56 M N 6.303 125.941 119.600 0.063 0.000 2.072 56 M HA 0.479 4.958 4.480 -0.000 0.000 0.331 56 M C -0.999 175.360 176.300 0.099 0.000 1.004 56 M CA -0.648 54.703 55.300 0.085 0.000 0.952 56 M CB 1.746 34.391 32.600 0.075 0.000 1.511 56 M HN 0.446 nan 8.290 nan 0.000 0.422 57 L N 5.215 126.523 121.223 0.141 0.000 2.264 57 L HA 0.542 4.881 4.340 -0.000 0.000 0.289 57 L C -1.462 175.566 176.870 0.264 0.000 1.044 57 L CA -0.288 54.653 54.840 0.168 0.000 0.807 57 L CB 0.655 42.800 42.059 0.143 0.000 1.192 57 L HN 0.545 nan 8.230 nan 0.000 0.425 58 L N 5.074 126.445 121.223 0.245 0.000 2.282 58 L HA 0.684 5.024 4.340 -0.000 0.000 0.288 58 L C 0.482 177.564 176.870 0.352 0.000 1.033 58 L CA 0.038 55.058 54.840 0.300 0.000 0.807 58 L CB 1.641 43.917 42.059 0.362 0.000 1.209 58 L HN 0.825 nan 8.230 nan 0.000 0.423 59 T N -1.308 113.449 114.554 0.338 0.000 2.926 59 T HA 0.708 5.058 4.350 -0.000 0.000 0.289 59 T C 0.228 175.020 174.700 0.154 0.000 1.054 59 T CA -0.612 61.666 62.100 0.297 0.000 1.015 59 T CB 1.465 70.550 68.868 0.361 0.000 1.167 59 T HN 0.559 nan 8.240 nan 0.000 0.526 60 S N 0.708 116.458 115.700 0.084 0.000 2.606 60 S HA 0.227 4.697 4.470 -0.000 0.000 0.257 60 S C 0.110 174.659 174.600 -0.085 0.000 1.327 60 S CA -0.517 57.653 58.200 -0.050 0.000 0.984 60 S CB -0.050 63.109 63.200 -0.067 0.000 0.941 60 S HN 0.862 nan 8.310 nan 0.000 0.576 61 D N 0.333 120.641 120.400 -0.154 0.000 2.363 61 D HA 0.441 5.081 4.640 -0.000 0.000 0.240 61 D C 0.506 176.539 176.300 -0.445 0.000 1.236 61 D CA 0.288 54.155 54.000 -0.222 0.000 0.927 61 D CB 0.669 41.367 40.800 -0.170 0.000 1.150 61 D HN 0.877 nan 8.370 nan 0.000 0.458 62 A N 1.839 124.282 122.820 -0.628 0.000 2.507 62 A HA 0.233 4.553 4.320 -0.000 0.000 0.235 62 A C -1.470 175.905 177.584 -0.348 0.000 1.070 62 A CA -0.570 50.977 52.037 -0.818 0.000 0.768 62 A CB -0.138 18.594 19.000 -0.447 0.000 1.011 62 A HN 0.619 nan 8.150 nan 0.000 0.502 63 P HA 0.068 nan 4.420 nan 0.000 0.257 63 P C 0.597 177.812 177.300 -0.143 0.000 1.325 63 P CA 0.431 63.423 63.100 -0.180 0.000 0.850 63 P CB 0.416 32.113 31.700 -0.004 0.000 1.324 64 E N 0.312 120.377 120.200 -0.224 0.000 2.060 64 E HA -0.136 4.214 4.350 -0.000 0.000 0.189 64 E C -0.192 176.458 176.600 0.083 0.000 0.974 64 E CA 0.340 56.716 56.400 -0.040 0.000 0.808 64 E CB -0.215 29.457 29.700 -0.046 0.000 0.768 64 E HN 0.002 nan 8.360 nan 0.000 0.453 65 Y N 0.136 120.464 120.300 0.047 0.000 3.477 65 Y HA -0.245 4.305 4.550 -0.001 0.000 0.216 65 Y C -0.119 175.817 175.900 0.060 0.000 1.296 65 Y CA 0.922 59.062 58.100 0.067 0.000 1.535 65 Y CB -2.018 36.465 38.460 0.039 0.000 1.482 65 Y HN 0.038 nan 8.280 nan 0.000 0.597 66 K N 1.976 122.466 120.400 0.150 0.000 2.297 66 K HA 0.317 4.637 4.320 -0.000 0.000 0.286 66 K C -2.538 174.166 176.600 0.173 0.000 1.053 66 K CA -1.699 54.670 56.287 0.137 0.000 0.940 66 K CB 0.814 33.373 32.500 0.098 0.000 1.019 66 K HN -0.129 nan 8.250 nan 0.000 0.475 67 P HA -0.061 nan 4.420 nan 0.000 0.264 67 P C -0.979 176.465 177.300 0.240 0.000 1.193 67 P CA 0.029 63.233 63.100 0.173 0.000 0.763 67 P CB 0.364 32.123 31.700 0.099 0.000 0.810 68 W N 4.872 126.203 121.300 0.052 0.000 3.283 68 W HA 0.552 5.212 4.660 -0.000 0.000 0.235 68 W C -0.582 175.957 176.519 0.032 0.000 1.123 68 W CA 0.789 58.157 57.345 0.037 0.000 1.534 68 W CB 0.544 30.026 29.460 0.036 0.000 0.839 68 W HN 0.400 nan 8.180 nan 0.000 0.734 69 A N 1.325 124.149 122.820 0.007 0.000 2.612 69 A HA 0.598 4.918 4.320 -0.000 0.000 0.293 69 A C -2.435 175.134 177.584 -0.025 0.000 1.075 69 A CA -0.560 51.357 52.037 -0.200 0.000 0.680 69 A CB 1.264 19.990 19.000 -0.456 0.000 1.279 69 A HN 0.118 nan 8.150 nan 0.000 0.411 70 L N 1.986 123.175 121.223 -0.056 0.000 2.406 70 L HA 0.707 5.047 4.340 -0.000 0.000 0.272 70 L C -1.501 175.359 176.870 -0.016 0.000 0.980 70 L CA -0.464 54.371 54.840 -0.008 0.000 0.831 70 L CB 1.456 43.507 42.059 -0.013 0.000 1.253 70 L HN 0.545 nan 8.230 nan 0.000 0.406 71 V N 6.253 126.174 119.914 0.012 0.000 2.448 71 V HA 0.515 4.634 4.120 -0.000 0.000 0.295 71 V C 0.180 176.282 176.094 0.013 0.000 1.025 71 V CA -0.516 61.790 62.300 0.009 0.000 0.859 71 V CB 2.106 33.944 31.823 0.024 0.000 0.988 71 V HN 0.549 nan 8.190 nan 0.000 0.431 72 I N 4.413 124.985 120.570 0.003 0.000 2.378 72 I HA 0.466 4.636 4.170 -0.000 0.000 0.291 72 I C -0.147 175.975 176.117 0.008 0.000 0.992 72 I CA -0.330 60.972 61.300 0.004 0.000 1.154 72 I CB 1.651 39.646 38.000 -0.008 0.000 1.315 72 I HN 0.625 nan 8.210 nan 0.000 0.448 73 Q N 5.816 125.627 119.800 0.019 0.000 2.322 73 Q HA 0.243 4.583 4.340 -0.000 0.000 0.265 73 Q C -1.057 174.957 176.000 0.024 0.000 0.985 73 Q CA -0.849 54.968 55.803 0.024 0.000 0.849 73 Q CB 1.778 30.538 28.738 0.037 0.000 1.274 73 Q HN 0.714 nan 8.270 nan 0.000 0.449 74 D N 1.268 121.679 120.400 0.018 0.000 2.478 74 D HA 0.038 4.677 4.640 -0.000 0.000 0.269 74 D C 0.690 177.008 176.300 0.031 0.000 1.232 74 D CA -0.137 53.872 54.000 0.015 0.000 1.059 74 D CB 0.595 41.398 40.800 0.006 0.000 1.104 74 D HN 0.489 nan 8.370 nan 0.000 0.566 75 S N -0.960 114.758 115.700 0.031 0.000 2.547 75 S HA -0.119 4.350 4.470 -0.000 0.000 0.235 75 S C 0.861 175.481 174.600 0.033 0.000 0.980 75 S CA 0.174 58.401 58.200 0.044 0.000 0.941 75 S CB -0.569 62.656 63.200 0.042 0.000 0.763 75 S HN 0.471 nan 8.310 nan 0.000 0.532 76 N N 1.331 120.045 118.700 0.024 0.000 2.336 76 N HA 0.179 4.919 4.740 -0.000 0.000 0.189 76 N C 1.278 176.800 175.510 0.020 0.000 1.113 76 N CA 0.752 53.814 53.050 0.019 0.000 0.858 76 N CB 0.312 38.807 38.487 0.013 0.000 0.970 76 N HN 0.654 nan 8.380 nan 0.000 0.471 77 G N 1.040 109.855 108.800 0.025 0.000 2.143 77 G HA2 -0.262 3.698 3.960 -0.000 0.000 0.249 77 G HA3 -0.262 3.698 3.960 -0.000 0.000 0.249 77 G C -0.186 174.726 174.900 0.019 0.000 0.981 77 G CA -0.126 44.988 45.100 0.024 0.000 0.665 77 G HN 0.384 nan 8.290 nan 0.000 0.528 78 E N 0.623 120.833 120.200 0.016 0.000 2.301 78 E HA 0.380 4.730 4.350 -0.000 0.000 0.275 78 E C -0.237 176.369 176.600 0.011 0.000 1.030 78 E CA -0.651 55.756 56.400 0.011 0.000 0.852 78 E CB 0.546 30.250 29.700 0.007 0.000 1.060 78 E HN 0.250 nan 8.360 nan 0.000 0.401 79 N N 2.557 121.262 118.700 0.009 0.000 2.443 79 N HA 0.206 4.945 4.740 -0.000 0.000 0.295 79 N C -0.831 174.678 175.510 -0.001 0.000 1.076 79 N CA -0.425 52.629 53.050 0.007 0.000 0.919 79 N CB 1.588 40.080 38.487 0.009 0.000 1.176 79 N HN 0.318 nan 8.380 nan 0.000 0.487 80 K N 2.519 122.916 120.400 -0.005 0.000 2.450 80 K HA 0.487 4.807 4.320 -0.000 0.000 0.257 80 K C -1.136 175.452 176.600 -0.020 0.000 0.953 80 K CA -0.428 55.851 56.287 -0.013 0.000 0.844 80 K CB 0.684 33.175 32.500 -0.014 0.000 1.103 80 K HN 0.490 nan 8.250 nan 0.000 0.429 81 I N 3.682 124.233 120.570 -0.031 0.000 2.441 81 I HA 0.374 4.544 4.170 -0.000 0.000 0.295 81 I C -0.443 175.632 176.117 -0.071 0.000 0.994 81 I CA -0.826 60.444 61.300 -0.050 0.000 1.144 81 I CB 1.861 39.829 38.000 -0.053 0.000 1.314 81 I HN 0.517 nan 8.210 nan 0.000 0.445 82 K N 6.518 126.865 120.400 -0.089 0.000 2.378 82 K HA 0.564 4.883 4.320 -0.000 0.000 0.252 82 K C -1.128 175.370 176.600 -0.170 0.000 0.931 82 K CA -0.812 55.411 56.287 -0.106 0.000 0.794 82 K CB 1.539 33.995 32.500 -0.073 0.000 1.181 82 K HN 0.441 nan 8.250 nan 0.000 0.425 83 M N 4.588 124.067 119.600 -0.201 0.000 2.249 83 M HA 0.329 4.809 4.480 -0.000 0.000 0.351 83 M C -0.053 176.125 176.300 -0.204 0.000 1.180 83 M CA -0.389 54.728 55.300 -0.304 0.000 1.127 83 M CB 0.475 32.877 32.600 -0.330 0.000 1.546 83 M HN 0.566 nan 8.290 nan 0.000 0.461 84 L N 0.000 121.097 121.223 -0.210 0.000 2.949 84 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 84 L CA 0.000 54.785 54.840 -0.091 0.000 0.813 84 L CB 0.000 42.035 42.059 -0.039 0.000 0.961 84 L HN 0.000 nan 8.230 nan 0.000 0.502