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 2bcn_1_B DATA FIRST_RESID 1 DATA SEQUENCE TEFKAGSAKK GATLFKTRCL QCHTVEKGGP HKVGPNLHGI FGRHSGQAEG DATA SEQUENCE YSYTDANIKK NVLWDENNMS EYLTNPKKYI PGTKMAFGGL KKEKDRNDLI DATA SEQUENCE TYLKKASE 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 T HA 0.000 nan 4.350 nan 0.000 0.228 1 T C 0.000 174.702 174.700 0.004 0.000 1.109 1 T CA 0.000 62.097 62.100 -0.005 0.000 1.349 1 T CB 0.000 68.895 68.868 0.045 0.000 0.612 2 E N -0.126 120.110 120.200 0.060 0.000 2.216 2 E HA 0.152 4.491 4.350 -0.019 0.000 0.192 2 E C 0.452 177.117 176.600 0.107 0.000 0.988 2 E CA 0.564 57.005 56.400 0.069 0.000 0.834 2 E CB 0.010 29.751 29.700 0.068 0.000 0.772 2 E HN 0.530 nan 8.360 nan 0.000 0.479 3 F N 1.446 121.396 119.950 -0.000 0.000 2.377 3 F HA 0.328 4.845 4.527 -0.018 0.000 0.328 3 F C 0.739 176.537 175.800 -0.004 0.000 1.094 3 F CA -0.900 57.101 58.000 0.002 0.000 1.093 3 F CB 1.035 40.036 39.000 0.003 0.000 1.214 3 F HN -0.351 nan 8.300 nan 0.000 0.518 4 K N 3.205 123.203 120.400 -0.670 0.000 3.551 4 K HA 0.782 5.091 4.320 -0.019 0.000 0.224 4 K C -1.316 174.579 176.600 -1.175 0.000 1.133 4 K CA -0.082 55.792 56.287 -0.688 0.000 1.644 4 K CB 0.182 32.523 32.500 -0.265 0.000 2.278 4 K HN 0.902 nan 8.250 nan 0.000 0.616 5 A N -0.163 122.309 122.820 -0.581 0.000 2.547 5 A HA 0.513 4.822 4.320 -0.019 0.000 0.300 5 A C -0.630 176.897 177.584 -0.095 0.000 1.061 5 A CA -0.389 51.448 52.037 -0.333 0.000 0.808 5 A CB 1.112 19.958 19.000 -0.257 0.000 1.304 5 A HN 0.735 nan 8.150 nan 0.000 0.393 6 G N 0.273 109.092 108.800 0.032 0.000 3.212 6 G HA2 0.710 4.659 3.960 -0.019 0.000 0.188 6 G HA3 0.710 4.659 3.960 -0.019 0.000 0.188 6 G C 0.170 175.105 174.900 0.057 0.000 1.254 6 G CA 0.246 45.375 45.100 0.049 0.000 0.957 6 G HN 1.833 nan 8.290 nan 0.000 0.596 7 S N -0.482 115.255 115.700 0.062 0.000 2.489 7 S HA 0.514 4.973 4.470 -0.019 0.000 0.277 7 S C 0.994 175.648 174.600 0.090 0.000 1.230 7 S CA 0.294 58.531 58.200 0.060 0.000 1.053 7 S CB 1.567 64.793 63.200 0.043 0.000 0.955 7 S HN 1.200 nan 8.310 nan 0.000 0.488 8 A N 3.123 126.003 122.820 0.101 0.000 2.119 8 A HA 0.076 4.385 4.320 -0.019 0.000 0.216 8 A C 1.945 179.631 177.584 0.171 0.000 1.152 8 A CA 0.365 52.498 52.037 0.161 0.000 0.708 8 A CB -0.275 18.801 19.000 0.126 0.000 0.805 8 A HN 0.686 nan 8.150 nan 0.000 0.460 9 K N 0.338 120.798 120.400 0.100 0.000 2.167 9 K HA -0.022 4.287 4.320 -0.019 0.000 0.203 9 K C 1.769 178.393 176.600 0.041 0.000 1.052 9 K CA 1.548 57.880 56.287 0.075 0.000 0.956 9 K CB -0.271 32.258 32.500 0.048 0.000 0.735 9 K HN 0.535 nan 8.250 nan 0.000 0.451 10 K N 0.593 121.012 120.400 0.032 0.000 2.116 10 K HA 0.004 4.312 4.320 -0.019 0.000 0.203 10 K C 1.974 178.556 176.600 -0.030 0.000 1.052 10 K CA 1.259 57.551 56.287 0.009 0.000 0.952 10 K CB -0.415 32.099 32.500 0.023 0.000 0.729 10 K HN 0.123 nan 8.250 nan 0.000 0.446 11 G N -0.222 108.567 108.800 -0.018 0.000 2.509 11 G HA2 -0.161 3.788 3.960 -0.019 0.000 0.218 11 G HA3 -0.161 3.788 3.960 -0.019 0.000 0.218 11 G C 1.439 176.033 174.900 -0.510 0.000 1.124 11 G CA 0.680 45.714 45.100 -0.111 0.000 0.776 11 G HN 0.403 nan 8.290 nan 0.000 0.547 12 A N 0.152 122.714 122.820 -0.431 0.000 1.930 12 A HA 0.093 4.402 4.320 -0.019 0.000 0.215 12 A C 2.464 179.899 177.584 -0.247 0.000 1.176 12 A CA 2.076 53.777 52.037 -0.559 0.000 0.632 12 A CB -0.504 18.491 19.000 -0.008 0.000 0.819 12 A HN 0.233 nan 8.150 nan 0.000 0.445 13 T N 0.253 114.733 114.554 -0.123 0.000 2.904 13 T HA 0.043 4.382 4.350 -0.019 0.000 0.267 13 T C 1.712 176.377 174.700 -0.058 0.000 1.059 13 T CA 1.037 63.105 62.100 -0.054 0.000 1.137 13 T CB -0.247 68.606 68.868 -0.024 0.000 0.879 13 T HN 0.325 nan 8.240 nan 0.000 0.467 14 L N -0.218 120.956 121.223 -0.082 0.000 2.156 14 L HA 0.079 4.408 4.340 -0.019 0.000 0.208 14 L C 2.116 178.951 176.870 -0.059 0.000 1.095 14 L CA 0.947 55.756 54.840 -0.051 0.000 0.770 14 L CB -0.347 41.694 42.059 -0.030 0.000 0.914 14 L HN 0.224 nan 8.230 nan 0.000 0.439 15 F N 1.542 121.318 119.950 -0.290 0.000 2.149 15 F HA -0.162 4.358 4.527 -0.011 0.000 0.294 15 F C 2.424 178.139 175.800 -0.142 0.000 1.095 15 F CA 1.418 59.263 58.000 -0.258 0.000 1.276 15 F CB -0.102 38.637 39.000 -0.435 0.000 1.023 15 F HN -0.051 nan 8.300 nan 0.000 0.480 16 K N -0.583 119.845 120.400 0.047 0.000 2.362 16 K HA -0.065 4.244 4.320 -0.019 0.000 0.200 16 K C 1.461 178.022 176.600 -0.066 0.000 1.046 16 K CA 1.723 58.021 56.287 0.018 0.000 0.952 16 K CB -0.869 31.662 32.500 0.051 0.000 0.753 16 K HN 0.417 nan 8.250 nan 0.000 0.466 17 T N -1.619 112.889 114.554 -0.077 0.000 3.042 17 T HA 0.183 4.522 4.350 -0.019 0.000 0.245 17 T C 1.859 176.513 174.700 -0.076 0.000 1.029 17 T CA -0.291 61.772 62.100 -0.061 0.000 1.120 17 T CB 0.115 68.965 68.868 -0.030 0.000 0.917 17 T HN 0.141 nan 8.240 nan 0.000 0.467 18 R N -0.386 120.049 120.500 -0.108 0.000 2.335 18 R HA 0.376 4.705 4.340 -0.019 0.000 0.210 18 R C 1.166 177.319 176.300 -0.245 0.000 0.892 18 R CA 0.403 56.457 56.100 -0.077 0.000 1.048 18 R CB 0.227 30.559 30.300 0.054 0.000 1.067 18 R HN 0.418 nan 8.270 nan 0.000 0.524 19 C N -1.056 117.966 119.300 -0.462 0.000 3.276 19 C HA 0.193 4.642 4.460 -0.019 0.000 0.512 19 C C 1.912 176.462 174.990 -0.733 0.000 1.376 19 C CA -0.488 58.132 59.018 -0.664 0.000 2.319 19 C CB -0.513 26.679 27.740 -0.913 0.000 3.330 19 C HN 0.268 nan 8.230 nan 0.000 0.596 20 L N 2.659 123.411 121.223 -0.785 0.000 2.187 20 L HA -0.184 4.145 4.340 -0.019 0.000 0.213 20 L C 2.792 179.544 176.870 -0.196 0.000 1.100 20 L CA 2.005 56.605 54.840 -0.401 0.000 0.765 20 L CB -0.501 41.474 42.059 -0.140 0.000 0.904 20 L HN 0.478 nan 8.230 nan 0.000 0.437 21 Q N -2.323 117.355 119.800 -0.202 0.000 2.437 21 Q HA -0.145 4.184 4.340 -0.019 0.000 0.210 21 Q C 1.672 177.577 176.000 -0.159 0.000 0.972 21 Q CA 1.610 57.330 55.803 -0.138 0.000 0.903 21 Q CB -0.573 28.091 28.738 -0.124 0.000 0.967 21 Q HN 0.593 nan 8.270 nan 0.000 0.486 22 C N -0.947 118.201 119.300 -0.254 0.000 3.685 22 C HA 0.327 4.776 4.460 -0.019 0.000 0.513 22 C C 0.636 175.399 174.990 -0.379 0.000 1.448 22 C CA -0.384 58.430 59.018 -0.341 0.000 2.275 22 C CB 0.102 27.537 27.740 -0.510 0.000 3.373 22 C HN 0.470 nan 8.230 nan 0.000 0.627 23 H N 0.006 119.013 119.070 -0.104 0.000 2.710 23 H HA 0.624 5.170 4.556 -0.016 0.000 0.361 23 H C -0.722 174.684 175.328 0.130 0.000 1.175 23 H CA 0.257 56.302 56.048 -0.005 0.000 1.206 23 H CB 1.654 31.403 29.762 -0.021 0.000 1.750 23 H HN -0.021 nan 8.280 nan 0.000 0.553 24 T N 1.054 115.836 114.554 0.379 0.000 3.032 24 T HA 0.203 4.542 4.350 -0.019 0.000 0.312 24 T C 0.962 175.791 174.700 0.216 0.000 1.078 24 T CA -0.557 61.731 62.100 0.314 0.000 1.028 24 T CB 0.932 69.917 68.868 0.196 0.000 1.091 24 T HN 0.441 nan 8.240 nan 0.000 0.457 25 V N 0.449 120.434 119.914 0.118 0.000 3.506 25 V HA 0.370 4.479 4.120 -0.019 0.000 0.263 25 V C 0.921 176.939 176.094 -0.126 0.000 1.203 25 V CA 0.158 62.382 62.300 -0.127 0.000 1.133 25 V CB -0.424 31.123 31.823 -0.460 0.000 0.802 25 V HN 0.722 nan 8.190 nan 0.000 0.459 26 E N 1.172 121.392 120.200 0.034 0.000 2.391 26 E HA 0.253 4.592 4.350 -0.019 0.000 0.255 26 E C -0.318 176.443 176.600 0.268 0.000 1.187 26 E CA -0.594 55.891 56.400 0.142 0.000 0.941 26 E CB 0.533 30.277 29.700 0.073 0.000 1.010 26 E HN 0.155 nan 8.360 nan 0.000 0.458 27 K N 0.256 120.759 120.400 0.172 0.000 2.322 27 K HA 0.126 4.435 4.320 -0.019 0.000 0.283 27 K C 0.559 177.165 176.600 0.009 0.000 1.042 27 K CA 0.455 56.726 56.287 -0.026 0.000 0.958 27 K CB 0.778 33.189 32.500 -0.148 0.000 0.984 27 K HN 0.852 nan 8.250 nan 0.000 0.473 28 G N 2.441 111.244 108.800 0.005 0.000 2.176 28 G HA2 -0.246 3.703 3.960 -0.019 0.000 0.252 28 G HA3 -0.246 3.703 3.960 -0.019 0.000 0.252 28 G C 0.553 175.490 174.900 0.063 0.000 1.024 28 G CA 0.187 45.304 45.100 0.028 0.000 0.755 28 G HN 0.821 nan 8.290 nan 0.000 0.507 29 G N 0.149 109.000 108.800 0.084 0.000 2.569 29 G HA2 0.620 4.569 3.960 -0.019 0.000 0.249 29 G HA3 0.620 4.569 3.960 -0.019 0.000 0.249 29 G C -1.201 173.782 174.900 0.139 0.000 1.216 29 G CA -0.441 44.722 45.100 0.106 0.000 0.845 29 G HN 0.298 nan 8.290 nan 0.000 0.568 30 P HA 0.034 nan 4.420 nan 0.000 0.267 30 P C -0.504 176.929 177.300 0.222 0.000 1.200 30 P CA 0.154 63.348 63.100 0.156 0.000 0.772 30 P CB 0.483 32.231 31.700 0.080 0.000 0.855 31 H N 2.827 121.978 119.070 0.135 0.000 2.724 31 H HA 0.250 4.795 4.556 -0.018 0.000 0.278 31 H C 0.404 175.824 175.328 0.152 0.000 1.159 31 H CA -0.681 55.508 56.048 0.234 0.000 1.254 31 H CB 0.559 30.543 29.762 0.370 0.000 1.412 31 H HN 0.352 nan 8.280 nan 0.000 0.488 32 K N 2.065 122.514 120.400 0.080 0.000 2.260 32 K HA 0.062 4.371 4.320 -0.019 0.000 0.191 32 K C 1.127 177.720 176.600 -0.011 0.000 1.076 32 K CA 0.138 56.410 56.287 -0.024 0.000 1.077 32 K CB -0.233 32.258 32.500 -0.014 0.000 1.423 32 K HN 0.238 nan 8.250 nan 0.000 0.462 33 V N 0.656 120.569 119.914 -0.001 0.000 2.685 33 V HA 0.083 4.191 4.120 -0.019 0.000 0.244 33 V C 1.277 177.467 176.094 0.160 0.000 1.054 33 V CA 1.058 63.365 62.300 0.011 0.000 1.076 33 V CB 0.112 31.902 31.823 -0.056 0.000 0.725 33 V HN 0.644 nan 8.190 nan 0.000 0.467 34 G N -0.348 108.496 108.800 0.073 0.000 2.537 34 G HA2 0.623 4.571 3.960 -0.019 0.000 0.323 34 G HA3 0.623 4.571 3.960 -0.019 0.000 0.323 34 G C -3.069 171.934 174.900 0.172 0.000 1.207 34 G CA -1.458 43.690 45.100 0.081 0.000 0.976 34 G HN 0.078 nan 8.290 nan 0.000 0.487 35 P HA 0.058 nan 4.420 nan 0.000 0.275 35 P C -0.280 177.075 177.300 0.091 0.000 1.270 35 P CA -0.651 62.289 63.100 -0.267 0.000 0.791 35 P CB 0.587 32.008 31.700 -0.465 0.000 1.089 36 N N 0.987 119.738 118.700 0.084 0.000 2.430 36 N HA 0.078 4.806 4.740 -0.019 0.000 0.265 36 N C 0.370 175.875 175.510 -0.009 0.000 1.100 36 N CA -0.098 53.008 53.050 0.094 0.000 0.961 36 N CB 0.221 38.786 38.487 0.131 0.000 1.075 36 N HN 0.289 nan 8.380 nan 0.000 0.478 37 L N 2.630 123.815 121.223 -0.064 0.000 2.627 37 L HA 0.108 4.436 4.340 -0.019 0.000 0.232 37 L C 0.858 177.634 176.870 -0.158 0.000 1.150 37 L CA -0.021 54.695 54.840 -0.206 0.000 0.917 37 L CB -0.645 41.198 42.059 -0.360 0.000 1.104 37 L HN 0.499 nan 8.230 nan 0.000 0.445 38 H N 0.238 119.226 119.070 -0.137 0.000 2.690 38 H HA 0.269 4.814 4.556 -0.018 0.000 0.314 38 H C 1.136 176.399 175.328 -0.109 0.000 1.069 38 H CA 0.325 56.300 56.048 -0.122 0.000 1.436 38 H CB 0.787 30.501 29.762 -0.080 0.000 1.462 38 H HN 0.283 nan 8.280 nan 0.000 0.511 39 G N 4.404 113.325 108.800 0.201 0.000 2.143 39 G HA2 -0.288 3.661 3.960 -0.019 0.000 0.248 39 G HA3 -0.288 3.661 3.960 -0.019 0.000 0.248 39 G C 0.695 175.588 174.900 -0.011 0.000 0.991 39 G CA 0.488 45.633 45.100 0.074 0.000 0.689 39 G HN 0.587 nan 8.290 nan 0.000 0.522 40 I N -1.156 119.315 120.570 -0.165 0.000 2.756 40 I HA 0.270 4.429 4.170 -0.019 0.000 0.262 40 I C 1.028 177.037 176.117 -0.180 0.000 1.225 40 I CA -0.511 60.618 61.300 -0.283 0.000 1.472 40 I CB -0.924 36.693 38.000 -0.639 0.000 1.094 40 I HN 0.099 nan 8.210 nan 0.000 0.454 41 F N 2.223 122.179 119.950 0.010 0.000 2.421 41 F HA 0.585 5.100 4.527 -0.019 0.000 0.358 41 F C 1.467 177.299 175.800 0.053 0.000 1.115 41 F CA -0.631 57.400 58.000 0.051 0.000 1.160 41 F CB 0.542 39.548 39.000 0.011 0.000 1.123 41 F HN 0.268 nan 8.300 nan 0.000 0.508 42 G N 2.787 111.753 108.800 0.277 0.000 2.163 42 G HA2 -0.208 3.741 3.960 -0.019 0.000 0.213 42 G HA3 -0.208 3.741 3.960 -0.019 0.000 0.213 42 G C 0.265 175.161 174.900 -0.006 0.000 0.991 42 G CA -0.709 44.455 45.100 0.107 0.000 0.653 42 G HN 0.547 nan 8.290 nan 0.000 0.518 43 R N -0.218 120.315 120.500 0.055 0.000 2.778 43 R HA 0.564 4.893 4.340 -0.019 0.000 0.277 43 R C -0.350 175.910 176.300 -0.066 0.000 0.977 43 R CA -0.993 55.080 56.100 -0.045 0.000 0.950 43 R CB 0.993 31.360 30.300 0.111 0.000 1.165 43 R HN 0.286 nan 8.270 nan 0.000 0.474 44 H N 0.225 119.264 119.070 -0.053 0.000 2.547 44 H HA 0.057 4.601 4.556 -0.019 0.000 0.362 44 H C 0.148 175.291 175.328 -0.309 0.000 1.181 44 H CA -0.335 55.578 56.048 -0.225 0.000 1.376 44 H CB 1.207 30.863 29.762 -0.177 0.000 1.488 44 H HN 0.558 nan 8.280 nan 0.000 0.583 45 S N 0.277 115.725 115.700 -0.420 0.000 2.443 45 S HA 0.326 4.785 4.470 -0.019 0.000 0.284 45 S C 1.049 175.508 174.600 -0.235 0.000 1.206 45 S CA -0.008 57.950 58.200 -0.403 0.000 1.074 45 S CB -0.157 62.632 63.200 -0.685 0.000 0.963 45 S HN 1.008 nan 8.310 nan 0.000 0.501 46 G N 2.367 111.028 108.800 -0.232 0.000 2.215 46 G HA2 -0.154 3.794 3.960 -0.019 0.000 0.198 46 G HA3 -0.154 3.794 3.960 -0.019 0.000 0.198 46 G C 0.235 174.733 174.900 -0.670 0.000 1.047 46 G CA -0.121 44.529 45.100 -0.750 0.000 0.747 46 G HN 0.598 nan 8.290 nan 0.000 0.495 47 Q N -0.728 118.872 119.800 -0.334 0.000 2.189 47 Q HA 0.549 4.878 4.340 -0.019 0.000 0.223 47 Q C 1.264 177.230 176.000 -0.057 0.000 0.828 47 Q CA 0.726 56.432 55.803 -0.162 0.000 0.967 47 Q CB 0.921 29.627 28.738 -0.053 0.000 1.139 47 Q HN 1.122 nan 8.270 nan 0.000 0.497 48 A N 1.712 124.538 122.820 0.010 0.000 2.366 48 A HA 0.344 4.653 4.320 -0.019 0.000 0.272 48 A C 0.074 177.773 177.584 0.192 0.000 1.135 48 A CA -0.457 51.656 52.037 0.126 0.000 0.804 48 A CB -0.011 19.092 19.000 0.172 0.000 1.064 48 A HN 0.297 nan 8.150 nan 0.000 0.499 49 E N 1.820 122.083 120.200 0.106 0.000 2.415 49 E HA 0.405 4.743 4.350 -0.019 0.000 0.262 49 E C 0.868 177.496 176.600 0.046 0.000 1.038 49 E CA -0.044 56.406 56.400 0.082 0.000 0.921 49 E CB 0.261 29.983 29.700 0.037 0.000 0.950 49 E HN 1.641 nan 8.360 nan 0.000 0.438 50 G N 1.233 110.045 108.800 0.020 0.000 2.148 50 G HA2 -0.331 3.618 3.960 -0.019 0.000 0.254 50 G HA3 -0.331 3.618 3.960 -0.019 0.000 0.254 50 G C -0.647 174.123 174.900 -0.216 0.000 0.981 50 G CA 0.587 45.621 45.100 -0.110 0.000 0.670 50 G HN 0.573 nan 8.290 nan 0.000 0.528 51 Y N 0.090 120.313 120.300 -0.128 0.000 2.499 51 Y HA 0.648 5.185 4.550 -0.021 0.000 0.347 51 Y C 0.150 176.036 175.900 -0.024 0.000 0.987 51 Y CA -0.464 57.548 58.100 -0.147 0.000 1.044 51 Y CB 2.294 40.553 38.460 -0.335 0.000 1.245 51 Y HN 0.168 nan 8.280 nan 0.000 0.461 52 S N 4.706 120.396 115.700 -0.017 0.000 2.434 52 S HA 0.420 4.878 4.470 -0.019 0.000 0.318 52 S C -1.195 173.512 174.600 0.178 0.000 1.062 52 S CA -0.300 57.964 58.200 0.106 0.000 1.116 52 S CB -0.542 62.655 63.200 -0.004 0.000 0.977 52 S HN 0.542 nan 8.310 nan 0.000 0.480 53 Y N 1.930 122.391 120.300 0.268 0.000 2.334 53 Y HA 0.377 4.917 4.550 -0.018 0.000 0.325 53 Y C 1.489 177.474 175.900 0.142 0.000 1.308 53 Y CA -0.527 57.711 58.100 0.229 0.000 1.389 53 Y CB 0.624 39.175 38.460 0.152 0.000 1.328 53 Y HN 0.384 nan 8.280 nan 0.000 0.532 54 T N 0.160 114.887 114.554 0.288 0.000 2.899 54 T HA 0.043 4.382 4.350 -0.019 0.000 0.284 54 T C 0.684 175.475 174.700 0.151 0.000 1.004 54 T CA -0.639 61.569 62.100 0.179 0.000 1.043 54 T CB 0.369 69.323 68.868 0.144 0.000 1.013 54 T HN 0.610 nan 8.240 nan 0.000 0.518 55 D N 2.194 122.652 120.400 0.096 0.000 2.310 55 D HA -0.018 4.611 4.640 -0.019 0.000 0.212 55 D C 1.881 178.202 176.300 0.035 0.000 0.965 55 D CA 0.913 54.947 54.000 0.058 0.000 0.879 55 D CB -0.086 40.739 40.800 0.041 0.000 0.921 55 D HN 0.589 nan 8.370 nan 0.000 0.510 56 A N 0.706 123.556 122.820 0.049 0.000 1.970 56 A HA -0.114 4.195 4.320 -0.019 0.000 0.216 56 A C 2.033 179.624 177.584 0.012 0.000 1.170 56 A CA 0.738 52.791 52.037 0.027 0.000 0.645 56 A CB -0.286 18.742 19.000 0.047 0.000 0.816 56 A HN 0.103 nan 8.150 nan 0.000 0.447 57 N N -0.005 118.731 118.700 0.060 0.000 2.354 57 N HA -0.003 4.726 4.740 -0.019 0.000 0.179 57 N C 1.574 177.055 175.510 -0.049 0.000 1.021 57 N CA 0.921 54.000 53.050 0.049 0.000 0.887 57 N CB -0.060 38.544 38.487 0.194 0.000 0.974 57 N HN 0.535 nan 8.380 nan 0.000 0.437 58 I N 0.718 121.264 120.570 -0.041 0.000 2.235 58 I HA -0.137 4.022 4.170 -0.019 0.000 0.241 58 I C 1.867 177.912 176.117 -0.120 0.000 1.085 58 I CA 0.834 62.071 61.300 -0.104 0.000 1.378 58 I CB -0.059 37.904 38.000 -0.063 0.000 1.076 58 I HN -0.097 nan 8.210 nan 0.000 0.415 59 K N 0.615 120.962 120.400 -0.088 0.000 2.515 59 K HA -0.099 4.210 4.320 -0.019 0.000 0.196 59 K C 2.011 178.532 176.600 -0.132 0.000 1.038 59 K CA 0.542 56.770 56.287 -0.097 0.000 0.967 59 K CB 0.110 32.571 32.500 -0.064 0.000 0.780 59 K HN 0.068 nan 8.250 nan 0.000 0.483 60 K N 0.822 121.122 120.400 -0.166 0.000 2.186 60 K HA -0.045 4.264 4.320 -0.019 0.000 0.202 60 K C 0.186 176.628 176.600 -0.263 0.000 1.052 60 K CA 0.239 56.391 56.287 -0.225 0.000 0.965 60 K CB -0.033 32.297 32.500 -0.283 0.000 0.746 60 K HN 0.182 nan 8.250 nan 0.000 0.457 61 N N 1.745 120.279 118.700 -0.277 0.000 2.725 61 N HA -0.173 4.556 4.740 -0.019 0.000 0.280 61 N C -0.803 174.498 175.510 -0.347 0.000 1.017 61 N CA 0.623 53.480 53.050 -0.321 0.000 0.813 61 N CB -0.633 37.668 38.487 -0.309 0.000 0.931 61 N HN -0.008 nan 8.380 nan 0.000 0.570 62 V N -0.284 119.402 119.914 -0.381 0.000 2.483 62 V HA 0.571 4.680 4.120 -0.019 0.000 0.295 62 V C 0.679 176.616 176.094 -0.262 0.000 1.035 62 V CA -1.281 60.845 62.300 -0.291 0.000 0.896 62 V CB 1.703 33.368 31.823 -0.264 0.000 0.986 62 V HN 0.218 nan 8.190 nan 0.000 0.447 63 L N 1.122 122.352 121.223 0.011 0.000 2.433 63 L HA 0.439 4.768 4.340 -0.019 0.000 0.275 63 L C -0.281 176.618 176.870 0.048 0.000 1.128 63 L CA -0.127 54.757 54.840 0.072 0.000 0.875 63 L CB -0.596 41.545 42.059 0.136 0.000 1.171 63 L HN 0.762 nan 8.230 nan 0.000 0.463 64 W N 4.593 125.947 121.300 0.090 0.000 2.598 64 W HA 0.176 4.824 4.660 -0.019 0.000 0.396 64 W C 0.274 176.943 176.519 0.249 0.000 1.142 64 W CA -0.543 56.877 57.345 0.124 0.000 1.568 64 W CB 0.040 29.535 29.460 0.059 0.000 1.637 64 W HN 0.658 nan 8.180 nan 0.000 0.417 65 D N 1.903 122.551 120.400 0.413 0.000 2.269 65 D HA 0.031 4.660 4.640 -0.019 0.000 0.244 65 D C 1.129 177.533 176.300 0.173 0.000 0.992 65 D CA -0.499 53.645 54.000 0.240 0.000 0.894 65 D CB 1.294 42.168 40.800 0.124 0.000 1.248 65 D HN 0.542 nan 8.370 nan 0.000 0.468 66 E N 1.473 121.632 120.200 -0.069 0.000 2.352 66 E HA -0.291 4.048 4.350 -0.019 0.000 0.203 66 E C 0.329 176.851 176.600 -0.130 0.000 1.024 66 E CA 1.251 57.539 56.400 -0.187 0.000 0.842 66 E CB -0.296 29.197 29.700 -0.346 0.000 0.753 66 E HN 0.419 nan 8.360 nan 0.000 0.508 67 N N 1.364 120.076 118.700 0.019 0.000 2.368 67 N HA -0.067 4.662 4.740 -0.019 0.000 0.178 67 N C 1.664 177.190 175.510 0.027 0.000 1.021 67 N CA 1.186 54.261 53.050 0.041 0.000 0.875 67 N CB -0.279 38.260 38.487 0.087 0.000 1.020 67 N HN 0.523 nan 8.380 nan 0.000 0.433 68 N N 1.179 119.921 118.700 0.070 0.000 2.467 68 N HA -0.069 4.660 4.740 -0.019 0.000 0.184 68 N C 1.840 177.397 175.510 0.078 0.000 1.106 68 N CA 0.242 53.311 53.050 0.031 0.000 0.892 68 N CB -0.056 38.487 38.487 0.093 0.000 0.969 68 N HN 0.144 nan 8.380 nan 0.000 0.454 69 M N 0.448 120.160 119.600 0.188 0.000 2.334 69 M HA 0.132 4.601 4.480 -0.019 0.000 0.266 69 M C 2.073 178.447 176.300 0.125 0.000 1.082 69 M CA 1.089 56.545 55.300 0.260 0.000 1.141 69 M CB -0.109 32.693 32.600 0.337 0.000 1.380 69 M HN 0.051 nan 8.290 nan 0.000 0.440 70 S N 0.138 115.839 115.700 0.002 0.000 2.428 70 S HA -0.085 4.374 4.470 -0.019 0.000 0.230 70 S C 1.699 176.292 174.600 -0.013 0.000 1.014 70 S CA 1.485 59.666 58.200 -0.031 0.000 0.957 70 S CB -0.361 62.783 63.200 -0.092 0.000 0.784 70 S HN 0.735 nan 8.310 nan 0.000 0.499 71 E N -1.003 119.151 120.200 -0.077 0.000 2.285 71 E HA -0.056 4.283 4.350 -0.019 0.000 0.194 71 E C 1.499 178.017 176.600 -0.136 0.000 0.997 71 E CA 0.778 57.076 56.400 -0.170 0.000 0.845 71 E CB -0.131 29.339 29.700 -0.384 0.000 0.782 71 E HN 0.760 nan 8.360 nan 0.000 0.491 72 Y N 0.959 121.161 120.300 -0.164 0.000 2.176 72 Y HA -0.055 4.487 4.550 -0.014 0.000 0.291 72 Y C 1.821 177.820 175.900 0.165 0.000 1.122 72 Y CA 1.072 59.233 58.100 0.101 0.000 1.128 72 Y CB 0.090 38.760 38.460 0.349 0.000 1.005 72 Y HN -0.100 nan 8.280 nan 0.000 0.509 73 L N -0.472 120.812 121.223 0.102 0.000 2.456 73 L HA -0.140 4.189 4.340 -0.019 0.000 0.224 73 L C 2.401 179.371 176.870 0.165 0.000 1.148 73 L CA 1.482 56.398 54.840 0.128 0.000 0.825 73 L CB -0.586 41.547 42.059 0.123 0.000 0.937 73 L HN 0.286 nan 8.230 nan 0.000 0.450 74 T N -1.335 113.258 114.554 0.065 0.000 2.978 74 T HA -0.021 4.318 4.350 -0.019 0.000 0.262 74 T C 0.847 175.539 174.700 -0.013 0.000 1.063 74 T CA 0.632 62.749 62.100 0.028 0.000 1.140 74 T CB 0.079 68.959 68.868 0.020 0.000 0.886 74 T HN 0.198 nan 8.240 nan 0.000 0.470 75 N N 0.041 118.736 118.700 -0.008 0.000 3.112 75 N HA 0.222 4.951 4.740 -0.019 0.000 0.231 75 N C -2.810 172.696 175.510 -0.007 0.000 1.385 75 N CA -0.743 52.295 53.050 -0.019 0.000 0.790 75 N CB 1.884 40.375 38.487 0.007 0.000 1.563 75 N HN -0.010 nan 8.380 nan 0.000 0.613 76 P HA -0.088 nan 4.420 nan 0.000 0.218 76 P C 0.945 178.273 177.300 0.047 0.000 1.149 76 P CA 1.227 64.212 63.100 -0.192 0.000 0.817 76 P CB 0.479 32.050 31.700 -0.214 0.000 0.785 77 K N -0.604 119.830 120.400 0.057 0.000 2.417 77 K HA 0.040 4.349 4.320 -0.019 0.000 0.196 77 K C 1.709 178.365 176.600 0.093 0.000 1.023 77 K CA 0.573 56.911 56.287 0.084 0.000 1.122 77 K CB -0.140 32.401 32.500 0.068 0.000 0.850 77 K HN -0.164 nan 8.250 nan 0.000 0.521 78 K N -0.811 119.660 120.400 0.118 0.000 2.240 78 K HA -0.043 4.266 4.320 -0.019 0.000 0.202 78 K C 1.459 178.176 176.600 0.196 0.000 1.053 78 K CA 0.474 56.837 56.287 0.127 0.000 0.973 78 K CB -0.161 32.403 32.500 0.107 0.000 0.924 78 K HN 0.194 nan 8.250 nan 0.000 0.477 79 Y N 1.312 121.682 120.300 0.117 0.000 2.220 79 Y HA 0.126 4.663 4.550 -0.021 0.000 0.291 79 Y C 0.482 176.480 175.900 0.162 0.000 1.129 79 Y CA 1.027 59.221 58.100 0.156 0.000 1.161 79 Y CB 0.358 38.963 38.460 0.242 0.000 0.997 79 Y HN -0.108 nan 8.280 nan 0.000 0.522 80 I N 2.728 123.402 120.570 0.173 0.000 2.464 80 I HA 0.296 4.455 4.170 -0.019 0.000 0.277 80 I C -2.672 173.512 176.117 0.111 0.000 1.040 80 I CA -2.086 59.252 61.300 0.064 0.000 1.153 80 I CB 1.473 39.572 38.000 0.165 0.000 1.274 80 I HN -0.067 nan 8.210 nan 0.000 0.469 81 P HA 0.264 nan 4.420 nan 0.000 0.282 81 P C 0.817 178.152 177.300 0.059 0.000 1.262 81 P CA 0.281 63.418 63.100 0.061 0.000 0.773 81 P CB 1.115 32.839 31.700 0.040 0.000 0.879 82 G N 1.448 110.290 108.800 0.070 0.000 2.179 82 G HA2 -0.180 3.769 3.960 -0.019 0.000 0.220 82 G HA3 -0.180 3.769 3.960 -0.019 0.000 0.220 82 G C 0.345 175.301 174.900 0.093 0.000 0.990 82 G CA -0.350 44.791 45.100 0.068 0.000 0.646 82 G HN 0.544 nan 8.290 nan 0.000 0.517 83 T N 0.739 115.368 114.554 0.125 0.000 2.913 83 T HA 0.420 4.758 4.350 -0.019 0.000 0.297 83 T C 1.462 176.248 174.700 0.144 0.000 1.029 83 T CA 0.642 62.842 62.100 0.167 0.000 1.104 83 T CB 0.997 70.017 68.868 0.252 0.000 0.964 83 T HN 0.571 nan 8.240 nan 0.000 0.532 84 K N 2.091 122.580 120.400 0.148 0.000 2.504 84 K HA 0.249 4.558 4.320 -0.019 0.000 0.199 84 K C 0.591 177.264 176.600 0.121 0.000 1.028 84 K CA 0.086 56.444 56.287 0.118 0.000 1.164 84 K CB -0.117 32.443 32.500 0.100 0.000 0.877 84 K HN 0.453 nan 8.250 nan 0.000 0.508 85 M N 2.295 121.987 119.600 0.152 0.000 2.383 85 M HA 0.208 4.677 4.480 -0.019 0.000 0.337 85 M C -0.672 175.706 176.300 0.129 0.000 1.422 85 M CA -0.171 55.219 55.300 0.150 0.000 1.333 85 M CB 0.492 33.217 32.600 0.209 0.000 1.488 85 M HN 0.307 nan 8.290 nan 0.000 0.454 86 A N 6.122 129.003 122.820 0.102 0.000 2.805 86 A HA 0.417 4.726 4.320 -0.019 0.000 0.301 86 A C -1.077 176.602 177.584 0.159 0.000 1.557 86 A CA -0.241 51.850 52.037 0.089 0.000 1.254 86 A CB -0.623 18.407 19.000 0.050 0.000 1.114 86 A HN 0.812 nan 8.150 nan 0.000 0.553 87 F N 1.422 121.348 119.950 -0.041 0.000 2.591 87 F HA 0.587 5.105 4.527 -0.015 0.000 0.309 87 F C 0.848 176.615 175.800 -0.054 0.000 1.098 87 F CA -0.209 57.757 58.000 -0.056 0.000 0.937 87 F CB 1.434 40.395 39.000 -0.066 0.000 1.250 87 F HN 0.359 nan 8.300 nan 0.000 0.447 88 G N 1.976 110.302 108.800 -0.789 0.000 2.404 88 G HA2 0.386 4.335 3.960 -0.019 0.000 0.214 88 G HA3 0.386 4.335 3.960 -0.019 0.000 0.214 88 G C 0.478 174.945 174.900 -0.723 0.000 1.189 88 G CA 0.426 45.155 45.100 -0.619 0.000 0.789 88 G HN 1.724 nan 8.290 nan 0.000 0.533 89 G N -1.255 106.770 108.800 -1.292 0.000 2.653 89 G HA2 0.104 4.053 3.960 -0.019 0.000 0.656 89 G HA3 0.104 4.053 3.960 -0.019 0.000 0.656 89 G C -0.814 173.885 174.900 -0.335 0.000 1.419 89 G CA -0.865 43.839 45.100 -0.659 0.000 0.862 89 G HN 0.464 nan 8.290 nan 0.000 0.639 90 L N 3.000 124.214 121.223 -0.015 0.000 2.312 90 L HA 0.292 4.620 4.340 -0.019 0.000 0.287 90 L C 1.476 178.359 176.870 0.021 0.000 1.091 90 L CA -0.898 53.982 54.840 0.066 0.000 0.846 90 L CB 0.923 43.085 42.059 0.173 0.000 1.219 90 L HN 0.499 nan 8.230 nan 0.000 0.439 91 K N 1.619 122.012 120.400 -0.011 0.000 2.296 91 K HA 0.040 4.348 4.320 -0.019 0.000 0.200 91 K C 0.279 176.886 176.600 0.011 0.000 1.048 91 K CA 0.636 56.918 56.287 -0.009 0.000 0.966 91 K CB -0.013 32.470 32.500 -0.027 0.000 0.754 91 K HN 0.362 nan 8.250 nan 0.000 0.466 92 K N 0.928 121.341 120.400 0.023 0.000 2.156 92 K HA 0.119 4.428 4.320 -0.019 0.000 0.271 92 K C 0.704 177.334 176.600 0.049 0.000 0.995 92 K CA -0.165 56.141 56.287 0.032 0.000 0.890 92 K CB 1.434 33.951 32.500 0.029 0.000 1.073 92 K HN -0.152 nan 8.250 nan 0.000 0.454 93 E N 1.524 121.756 120.200 0.054 0.000 2.150 93 E HA -0.151 4.188 4.350 -0.019 0.000 0.193 93 E C 1.220 177.878 176.600 0.097 0.000 0.985 93 E CA 1.095 57.541 56.400 0.078 0.000 0.814 93 E CB 0.175 29.920 29.700 0.074 0.000 0.752 93 E HN 0.345 nan 8.360 nan 0.000 0.466 94 K N 0.577 121.022 120.400 0.075 0.000 2.097 94 K HA -0.143 4.166 4.320 -0.019 0.000 0.205 94 K C 1.110 177.761 176.600 0.084 0.000 1.050 94 K CA 1.182 57.514 56.287 0.077 0.000 0.938 94 K CB 0.032 32.563 32.500 0.052 0.000 0.718 94 K HN 0.095 nan 8.250 nan 0.000 0.442 95 D N 0.114 120.556 120.400 0.072 0.000 2.219 95 D HA -0.089 4.540 4.640 -0.019 0.000 0.205 95 D C 1.984 178.334 176.300 0.084 0.000 0.970 95 D CA 0.774 54.816 54.000 0.070 0.000 0.851 95 D CB 0.130 40.968 40.800 0.062 0.000 0.943 95 D HN 0.158 nan 8.370 nan 0.000 0.488 96 R N 0.598 121.152 120.500 0.091 0.000 2.062 96 R HA -0.048 4.281 4.340 -0.019 0.000 0.226 96 R C 1.886 178.242 176.300 0.093 0.000 1.125 96 R CA 1.159 57.304 56.100 0.075 0.000 0.966 96 R CB -0.420 29.916 30.300 0.059 0.000 0.861 96 R HN 0.274 nan 8.270 nan 0.000 0.433 97 N N 0.987 119.822 118.700 0.224 0.000 2.244 97 N HA -0.156 4.573 4.740 -0.019 0.000 0.183 97 N C 0.984 176.715 175.510 0.368 0.000 1.016 97 N CA 1.506 54.872 53.050 0.527 0.000 0.866 97 N CB -0.381 38.541 38.487 0.725 0.000 0.980 97 N HN 0.081 nan 8.380 nan 0.000 0.430 98 D N -0.026 120.496 120.400 0.203 0.000 2.149 98 D HA -0.053 4.576 4.640 -0.019 0.000 0.201 98 D C 1.867 178.258 176.300 0.152 0.000 0.972 98 D CA 0.434 54.525 54.000 0.152 0.000 0.835 98 D CB -0.281 40.576 40.800 0.095 0.000 0.966 98 D HN 0.277 nan 8.370 nan 0.000 0.476 99 L N 0.464 121.761 121.223 0.124 0.000 2.109 99 L HA -0.000 4.328 4.340 -0.019 0.000 0.207 99 L C 1.975 178.954 176.870 0.182 0.000 1.086 99 L CA 1.223 56.136 54.840 0.122 0.000 0.760 99 L CB -0.191 41.917 42.059 0.083 0.000 0.910 99 L HN -0.037 nan 8.230 nan 0.000 0.437 100 I N -1.022 119.619 120.570 0.117 0.000 2.315 100 I HA -0.236 3.923 4.170 -0.019 0.000 0.248 100 I C 2.137 178.364 176.117 0.184 0.000 1.117 100 I CA 1.405 62.756 61.300 0.085 0.000 1.404 100 I CB -0.825 37.006 38.000 -0.282 0.000 1.071 100 I HN 0.248 nan 8.210 nan 0.000 0.419 101 T N 0.262 114.968 114.554 0.253 0.000 2.788 101 T HA -0.225 4.114 4.350 -0.019 0.000 0.268 101 T C 1.759 176.560 174.700 0.168 0.000 1.044 101 T CA 1.481 63.711 62.100 0.218 0.000 1.139 101 T CB -0.353 68.636 68.868 0.202 0.000 0.867 101 T HN 0.419 nan 8.240 nan 0.000 0.454 102 Y N 1.635 121.962 120.300 0.045 0.000 2.184 102 Y HA 0.107 4.647 4.550 -0.016 0.000 0.290 102 Y C 1.891 177.757 175.900 -0.057 0.000 1.129 102 Y CA 0.794 58.882 58.100 -0.021 0.000 1.144 102 Y CB -0.575 37.866 38.460 -0.031 0.000 0.995 102 Y HN 0.068 nan 8.280 nan 0.000 0.513 103 L N 0.799 122.115 121.223 0.155 0.000 2.275 103 L HA -0.171 4.158 4.340 -0.019 0.000 0.215 103 L C 1.967 178.965 176.870 0.213 0.000 1.119 103 L CA 1.782 56.654 54.840 0.053 0.000 0.790 103 L CB -0.605 41.585 42.059 0.219 0.000 0.919 103 L HN 0.392 nan 8.230 nan 0.000 0.443 104 K N -0.859 119.680 120.400 0.231 0.000 2.167 104 K HA -0.081 4.227 4.320 -0.019 0.000 0.203 104 K C 1.878 178.496 176.600 0.031 0.000 1.052 104 K CA 0.585 56.961 56.287 0.149 0.000 0.956 104 K CB 0.005 32.440 32.500 -0.107 0.000 0.735 104 K HN -0.052 nan 8.250 nan 0.000 0.451 105 K N 0.593 120.950 120.400 -0.072 0.000 2.284 105 K HA 0.247 4.556 4.320 -0.019 0.000 0.198 105 K C 1.908 178.362 176.600 -0.244 0.000 1.048 105 K CA 0.887 57.095 56.287 -0.131 0.000 0.987 105 K CB 0.155 32.562 32.500 -0.156 0.000 0.800 105 K HN 0.196 nan 8.250 nan 0.000 0.486 106 A N 0.672 123.232 122.820 -0.433 0.000 2.081 106 A HA 0.007 4.316 4.320 -0.019 0.000 0.214 106 A C 1.015 178.165 177.584 -0.724 0.000 1.158 106 A CA 0.803 52.479 52.037 -0.601 0.000 0.724 106 A CB -0.003 18.418 19.000 -0.965 0.000 0.826 106 A HN 0.173 nan 8.150 nan 0.000 0.463 107 S N -0.234 115.140 115.700 -0.542 0.000 2.449 107 S HA 0.523 4.982 4.470 -0.019 0.000 0.237 107 S C -0.267 174.348 174.600 0.024 0.000 1.214 107 S CA -0.455 57.404 58.200 -0.567 0.000 1.226 107 S CB 0.024 62.916 63.200 -0.513 0.000 0.904 107 S HN 0.567 nan 8.310 nan 0.000 0.490 108 E N 0.000 120.288 120.200 0.146 0.000 2.725 108 E HA 0.000 4.339 4.350 -0.019 0.000 0.291 108 E CA 0.000 56.517 56.400 0.194 0.000 0.976 108 E CB 0.000 29.767 29.700 0.112 0.000 0.812 108 E HN 0.000 nan 8.360 nan 0.000 0.440