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 1xnq_1_O DATA FIRST_RESID 2 DATA SEQUENCE PITKEEKQKV IQEFARFPGD TGSTEVQVAL LTLRINRLSE HLKVHKKDHH DATA SEQUENCE SHRGLLMMVG QRRRLLRYLQ REDPERYRAL IEKLGIRG 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 P HA 0.000 nan 4.420 nan 0.000 0.216 2 P C 0.000 177.281 177.300 -0.032 0.000 1.155 2 P CA 0.000 63.074 63.100 -0.044 0.000 0.800 2 P CB 0.000 31.675 31.700 -0.042 0.000 0.726 3 I N 1.139 121.691 120.570 -0.031 0.000 2.420 3 I HA 0.311 4.481 4.170 0.000 0.000 0.282 3 I C -0.099 176.007 176.117 -0.019 0.000 1.019 3 I CA -0.424 60.862 61.300 -0.023 0.000 1.130 3 I CB 1.687 39.671 38.000 -0.027 0.000 1.262 3 I HN 0.378 nan 8.210 nan 0.000 0.454 4 T N 2.024 116.569 114.554 -0.014 0.000 2.918 4 T HA 0.223 4.573 4.350 0.000 0.000 0.302 4 T C 1.074 175.769 174.700 -0.009 0.000 1.045 4 T CA -0.657 61.436 62.100 -0.011 0.000 1.114 4 T CB 1.649 70.512 68.868 -0.008 0.000 0.965 4 T HN 0.491 nan 8.240 nan 0.000 0.540 5 K N 1.020 121.415 120.400 -0.008 0.000 2.044 5 K HA -0.162 4.158 4.320 0.000 0.000 0.210 5 K C 2.371 178.969 176.600 -0.003 0.000 1.049 5 K CA 1.706 57.989 56.287 -0.007 0.000 0.927 5 K CB -0.084 32.413 32.500 -0.006 0.000 0.713 5 K HN 0.752 nan 8.250 nan 0.000 0.443 6 E N 1.032 121.231 120.200 -0.002 0.000 2.267 6 E HA -0.220 4.130 4.350 0.000 0.000 0.197 6 E C 1.514 178.115 176.600 0.003 0.000 0.998 6 E CA 1.158 57.558 56.400 0.001 0.000 0.830 6 E CB -0.157 29.543 29.700 0.000 0.000 0.751 6 E HN 0.336 nan 8.360 nan 0.000 0.491 7 E N 0.844 121.045 120.200 0.001 0.000 2.250 7 E HA 0.011 4.361 4.350 0.000 0.000 0.192 7 E C 1.858 178.462 176.600 0.006 0.000 0.986 7 E CA 0.311 56.714 56.400 0.004 0.000 0.849 7 E CB 0.147 29.846 29.700 -0.000 0.000 0.797 7 E HN 0.280 nan 8.360 nan 0.000 0.482 8 K N 0.552 120.952 120.400 0.001 0.000 2.007 8 K HA -0.143 4.177 4.320 0.000 0.000 0.206 8 K C 2.127 178.731 176.600 0.008 0.000 1.047 8 K CA 0.950 57.236 56.287 -0.002 0.000 0.937 8 K CB 0.141 32.636 32.500 -0.009 0.000 0.718 8 K HN -0.148 nan 8.250 nan 0.000 0.438 9 Q N 1.351 121.155 119.800 0.007 0.000 2.112 9 Q HA -0.225 4.115 4.340 0.000 0.000 0.206 9 Q C 1.746 177.760 176.000 0.023 0.000 0.987 9 Q CA 1.994 57.804 55.803 0.011 0.000 0.858 9 Q CB -0.255 28.487 28.738 0.006 0.000 0.905 9 Q HN 0.151 nan 8.270 nan 0.000 0.420 10 K N -0.533 119.881 120.400 0.024 0.000 2.144 10 K HA -0.165 4.155 4.320 0.000 0.000 0.209 10 K C 1.479 178.119 176.600 0.065 0.000 1.047 10 K CA 1.877 58.184 56.287 0.033 0.000 0.927 10 K CB -0.424 32.093 32.500 0.028 0.000 0.716 10 K HN 0.149 nan 8.250 nan 0.000 0.454 11 V N 0.620 120.580 119.914 0.077 0.000 2.300 11 V HA -0.076 4.045 4.120 0.000 0.000 0.241 11 V C 2.316 178.507 176.094 0.161 0.000 1.034 11 V CA 1.585 63.971 62.300 0.143 0.000 1.021 11 V CB -0.443 31.416 31.823 0.060 0.000 0.662 11 V HN 0.261 nan 8.190 nan 0.000 0.458 12 I N 0.243 120.853 120.570 0.068 0.000 2.300 12 I HA -0.371 3.799 4.170 0.000 0.000 0.252 12 I C 2.617 178.767 176.117 0.055 0.000 1.119 12 I CA 1.791 63.117 61.300 0.045 0.000 1.384 12 I CB -0.378 37.624 38.000 0.004 0.000 1.062 12 I HN 0.491 nan 8.210 nan 0.000 0.426 13 Q N 0.032 119.864 119.800 0.052 0.000 2.134 13 Q HA -0.176 4.164 4.340 0.000 0.000 0.195 13 Q C 2.015 178.028 176.000 0.022 0.000 0.958 13 Q CA 0.789 56.606 55.803 0.022 0.000 0.840 13 Q CB -0.164 28.578 28.738 0.008 0.000 0.918 13 Q HN 0.256 nan 8.270 nan 0.000 0.467 14 E N 0.344 120.569 120.200 0.042 0.000 2.393 14 E HA -0.181 4.169 4.350 0.000 0.000 0.201 14 E C 0.555 177.000 176.600 -0.259 0.000 1.025 14 E CA 1.279 57.638 56.400 -0.069 0.000 0.856 14 E CB -0.024 29.670 29.700 -0.010 0.000 0.771 14 E HN 0.319 nan 8.360 nan 0.000 0.526 15 F N -0.980 118.946 119.950 -0.041 0.000 2.819 15 F HA 0.478 5.005 4.527 0.000 0.000 0.325 15 F C 0.923 176.683 175.800 -0.067 0.000 1.041 15 F CA 0.129 58.102 58.000 -0.045 0.000 1.184 15 F CB -0.248 38.728 39.000 -0.040 0.000 1.019 15 F HN 0.000 nan 8.300 nan 0.000 0.590 16 A N 1.285 124.140 122.820 0.058 0.000 2.603 16 A HA -0.022 4.298 4.320 0.000 0.000 0.235 16 A C 1.444 178.961 177.584 -0.111 0.000 1.035 16 A CA 0.005 51.991 52.037 -0.084 0.000 0.755 16 A CB 0.267 19.189 19.000 -0.132 0.000 0.954 16 A HN 0.256 nan 8.150 nan 0.000 0.511 17 R N 0.685 121.059 120.500 -0.211 0.000 2.276 17 R HA 0.108 4.448 4.340 0.000 0.000 0.203 17 R C -0.441 175.912 176.300 0.088 0.000 1.017 17 R CA 0.908 56.977 56.100 -0.052 0.000 1.010 17 R CB -0.951 29.381 30.300 0.052 0.000 0.900 17 R HN 0.907 nan 8.270 nan 0.000 0.469 18 F N -4.016 115.950 119.950 0.027 0.000 2.843 18 F HA 0.339 4.866 4.527 0.000 0.000 0.323 18 F C -3.151 172.661 175.800 0.019 0.000 1.142 18 F CA -3.076 54.934 58.000 0.018 0.000 0.925 18 F CB 0.120 39.131 39.000 0.017 0.000 1.277 18 F HN -0.302 nan 8.300 nan 0.000 0.446 19 P HA 0.286 nan 4.420 nan 0.000 0.257 19 P C 0.742 178.166 177.300 0.206 0.000 1.162 19 P CA 2.386 65.582 63.100 0.159 0.000 0.762 19 P CB 0.251 32.041 31.700 0.150 0.000 0.753 20 G N 2.321 111.150 108.800 0.048 0.000 2.157 20 G HA2 -0.214 3.746 3.960 0.000 0.000 0.239 20 G HA3 -0.214 3.746 3.960 0.000 0.000 0.239 20 G C -0.020 174.830 174.900 -0.083 0.000 0.982 20 G CA -0.098 45.032 45.100 0.051 0.000 0.650 20 G HN 0.659 nan 8.290 nan 0.000 0.527 21 D N 1.117 121.285 120.400 -0.387 0.000 2.393 21 D HA 0.513 5.153 4.640 0.000 0.000 0.232 21 D C 1.704 177.859 176.300 -0.241 0.000 1.192 21 D CA 0.668 54.326 54.000 -0.569 0.000 0.882 21 D CB 0.584 40.790 40.800 -0.989 0.000 1.038 21 D HN 0.302 nan 8.370 nan 0.000 0.499 22 T N -0.319 114.157 114.554 -0.130 0.000 3.038 22 T HA 0.183 4.533 4.350 0.000 0.000 0.244 22 T C 1.536 176.205 174.700 -0.053 0.000 1.016 22 T CA 0.270 62.328 62.100 -0.069 0.000 1.098 22 T CB 0.134 68.981 68.868 -0.034 0.000 0.954 22 T HN 0.263 nan 8.240 nan 0.000 0.469 23 G N 2.338 111.115 108.800 -0.038 0.000 3.707 23 G HA2 0.397 4.357 3.960 0.000 0.000 0.286 23 G HA3 0.397 4.357 3.960 0.000 0.000 0.286 23 G C 0.395 175.295 174.900 -0.001 0.000 1.112 23 G CA -0.065 45.025 45.100 -0.016 0.000 0.861 23 G HN 0.698 nan 8.290 nan 0.000 0.534 24 S N -1.025 114.663 115.700 -0.020 0.000 2.589 24 S HA 0.152 4.622 4.470 0.000 0.000 0.265 24 S C 1.448 176.071 174.600 0.039 0.000 1.342 24 S CA 0.383 58.596 58.200 0.021 0.000 1.005 24 S CB 1.230 64.423 63.200 -0.010 0.000 0.909 24 S HN -0.013 nan 8.310 nan 0.000 0.555 25 T N 1.512 116.119 114.554 0.088 0.000 2.929 25 T HA -0.056 4.294 4.350 0.000 0.000 0.271 25 T C 1.354 176.092 174.700 0.062 0.000 1.085 25 T CA 1.781 63.943 62.100 0.103 0.000 1.125 25 T CB -0.383 68.603 68.868 0.195 0.000 0.874 25 T HN 0.710 nan 8.240 nan 0.000 0.494 26 E N 0.618 120.854 120.200 0.059 0.000 2.021 26 E HA -0.003 4.347 4.350 0.000 0.000 0.189 26 E C 2.410 178.981 176.600 -0.048 0.000 0.980 26 E CA 0.494 56.925 56.400 0.053 0.000 0.803 26 E CB -0.716 29.076 29.700 0.153 0.000 0.766 26 E HN 0.136 nan 8.360 nan 0.000 0.449 27 V N 1.465 121.371 119.914 -0.014 0.000 2.278 27 V HA -0.390 3.730 4.120 0.000 0.000 0.251 27 V C 2.285 178.303 176.094 -0.128 0.000 1.062 27 V CA 2.214 64.475 62.300 -0.065 0.000 1.038 27 V CB -0.638 31.164 31.823 -0.035 0.000 0.646 27 V HN 0.316 nan 8.190 nan 0.000 0.447 28 Q N -0.734 119.019 119.800 -0.079 0.000 2.002 28 Q HA -0.199 4.141 4.340 0.000 0.000 0.204 28 Q C 2.334 178.267 176.000 -0.112 0.000 0.988 28 Q CA 2.135 57.893 55.803 -0.075 0.000 0.843 28 Q CB -0.462 28.255 28.738 -0.035 0.000 0.908 28 Q HN 0.556 nan 8.270 nan 0.000 0.420 29 V N 1.133 120.980 119.914 -0.111 0.000 2.453 29 V HA -0.321 3.799 4.120 0.000 0.000 0.252 29 V C 2.220 178.165 176.094 -0.250 0.000 1.068 29 V CA 1.785 64.006 62.300 -0.132 0.000 1.070 29 V CB -1.071 30.700 31.823 -0.088 0.000 0.664 29 V HN 0.417 nan 8.190 nan 0.000 0.461 30 A N -0.186 122.375 122.820 -0.431 0.000 1.841 30 A HA -0.145 4.175 4.320 0.000 0.000 0.214 30 A C 2.088 179.473 177.584 -0.332 0.000 1.195 30 A CA 1.668 53.307 52.037 -0.664 0.000 0.611 30 A CB -0.617 17.663 19.000 -1.200 0.000 0.835 30 A HN 0.385 nan 8.150 nan 0.000 0.443 31 L N -0.222 120.864 121.223 -0.228 0.000 2.043 31 L HA -0.175 4.165 4.340 0.000 0.000 0.212 31 L C 2.522 179.329 176.870 -0.105 0.000 1.075 31 L CA 1.408 56.170 54.840 -0.130 0.000 0.752 31 L CB -1.112 40.891 42.059 -0.093 0.000 0.891 31 L HN 0.384 nan 8.230 nan 0.000 0.432 32 L N -1.376 119.782 121.223 -0.108 0.000 1.988 32 L HA -0.225 4.115 4.340 0.000 0.000 0.207 32 L C 2.317 179.140 176.870 -0.078 0.000 1.071 32 L CA 1.758 56.550 54.840 -0.079 0.000 0.744 32 L CB -0.933 41.085 42.059 -0.068 0.000 0.893 32 L HN 0.235 nan 8.230 nan 0.000 0.433 33 T N 0.542 115.037 114.554 -0.099 0.000 2.848 33 T HA -0.247 4.103 4.350 0.000 0.000 0.269 33 T C 1.782 176.443 174.700 -0.065 0.000 1.081 33 T CA 1.168 63.219 62.100 -0.081 0.000 1.125 33 T CB -0.231 68.575 68.868 -0.104 0.000 0.848 33 T HN 0.234 nan 8.240 nan 0.000 0.503 34 L N 0.643 121.820 121.223 -0.077 0.000 1.993 34 L HA -0.055 4.285 4.340 0.000 0.000 0.206 34 L C 2.784 179.631 176.870 -0.038 0.000 1.074 34 L CA 1.482 56.291 54.840 -0.051 0.000 0.746 34 L CB -0.248 41.778 42.059 -0.056 0.000 0.896 34 L HN 0.145 nan 8.230 nan 0.000 0.435 35 R N -0.028 120.446 120.500 -0.044 0.000 2.105 35 R HA -0.185 4.155 4.340 0.000 0.000 0.239 35 R C 2.153 178.435 176.300 -0.031 0.000 1.135 35 R CA 1.641 57.718 56.100 -0.037 0.000 0.967 35 R CB -0.478 29.797 30.300 -0.041 0.000 0.861 35 R HN 0.436 nan 8.270 nan 0.000 0.442 36 I N 1.108 121.657 120.570 -0.034 0.000 2.286 36 I HA -0.292 3.878 4.170 0.000 0.000 0.248 36 I C 1.683 177.791 176.117 -0.015 0.000 1.115 36 I CA 1.472 62.755 61.300 -0.029 0.000 1.392 36 I CB -0.356 37.624 38.000 -0.033 0.000 1.065 36 I HN 0.300 nan 8.210 nan 0.000 0.418 37 N N 0.015 118.707 118.700 -0.014 0.000 2.207 37 N HA -0.088 4.652 4.740 0.000 0.000 0.182 37 N C 1.923 177.437 175.510 0.008 0.000 1.020 37 N CA 0.383 53.432 53.050 -0.002 0.000 0.858 37 N CB 0.061 38.546 38.487 -0.003 0.000 0.991 37 N HN 0.172 nan 8.380 nan 0.000 0.427 38 R N 1.485 121.986 120.500 0.000 0.000 2.083 38 R HA -0.092 4.248 4.340 0.000 0.000 0.237 38 R C 2.250 178.565 176.300 0.026 0.000 1.137 38 R CA 0.793 56.896 56.100 0.005 0.000 0.951 38 R CB -1.208 29.083 30.300 -0.015 0.000 0.851 38 R HN 0.339 nan 8.270 nan 0.000 0.434 39 L N 0.590 121.826 121.223 0.021 0.000 2.093 39 L HA -0.105 4.235 4.340 0.000 0.000 0.208 39 L C 2.051 178.975 176.870 0.090 0.000 1.085 39 L CA 1.264 56.140 54.840 0.060 0.000 0.755 39 L CB -0.179 41.895 42.059 0.025 0.000 0.904 39 L HN 0.077 nan 8.230 nan 0.000 0.435 40 S N -0.255 115.472 115.700 0.045 0.000 2.382 40 S HA -0.217 4.253 4.470 0.000 0.000 0.228 40 S C 1.700 176.333 174.600 0.054 0.000 1.027 40 S CA 1.426 59.651 58.200 0.042 0.000 0.991 40 S CB -0.179 63.035 63.200 0.023 0.000 0.823 40 S HN 0.438 nan 8.310 nan 0.000 0.469 41 E N 1.149 121.385 120.200 0.060 0.000 2.031 41 E HA -0.182 4.168 4.350 0.000 0.000 0.193 41 E C 1.790 178.445 176.600 0.092 0.000 0.994 41 E CA 1.678 58.116 56.400 0.063 0.000 0.800 41 E CB -0.488 29.245 29.700 0.055 0.000 0.752 41 E HN 0.646 nan 8.360 nan 0.000 0.447 42 H N 0.332 119.404 119.070 0.003 0.000 2.252 42 H HA -0.138 4.418 4.556 0.000 0.000 0.292 42 H C 1.951 177.307 175.328 0.047 0.000 1.082 42 H CA 2.473 58.511 56.048 -0.018 0.000 1.229 42 H CB -0.691 29.023 29.762 -0.080 0.000 1.353 42 H HN 0.212 nan 8.280 nan 0.000 0.488 43 L N 0.223 121.347 121.223 -0.165 0.000 2.261 43 L HA -0.184 4.156 4.340 0.000 0.000 0.216 43 L C 2.717 179.556 176.870 -0.050 0.000 1.114 43 L CA 1.615 56.360 54.840 -0.159 0.000 0.777 43 L CB -0.537 41.533 42.059 0.018 0.000 0.910 43 L HN 0.376 nan 8.230 nan 0.000 0.440 44 K N 0.029 120.427 120.400 -0.004 0.000 2.152 44 K HA -0.171 4.149 4.320 0.000 0.000 0.206 44 K C 1.802 178.405 176.600 0.005 0.000 1.048 44 K CA 1.324 57.619 56.287 0.014 0.000 0.933 44 K CB 0.150 32.666 32.500 0.027 0.000 0.721 44 K HN 0.125 nan 8.250 nan 0.000 0.447 45 V N 0.210 120.135 119.914 0.018 0.000 2.465 45 V HA -0.083 4.037 4.120 0.000 0.000 0.230 45 V C 0.350 176.418 176.094 -0.043 0.000 1.084 45 V CA 0.791 63.105 62.300 0.023 0.000 1.092 45 V CB -0.432 31.476 31.823 0.141 0.000 0.730 45 V HN 0.294 nan 8.190 nan 0.000 0.491 46 H N 1.527 120.454 119.070 -0.237 0.000 3.792 46 H HA 0.087 4.643 4.556 0.000 0.000 0.229 46 H C 1.168 176.356 175.328 -0.233 0.000 1.632 46 H CA 0.115 56.011 56.048 -0.253 0.000 1.522 46 H CB -0.700 28.842 29.762 -0.367 0.000 1.822 46 H HN 0.338 nan 8.280 nan 0.000 0.672 47 K N 0.998 121.346 120.400 -0.087 0.000 2.362 47 K HA -0.076 4.244 4.320 0.000 0.000 0.200 47 K C 1.154 177.657 176.600 -0.163 0.000 1.046 47 K CA 0.854 57.096 56.287 -0.075 0.000 0.952 47 K CB 0.260 32.734 32.500 -0.043 0.000 0.753 47 K HN 0.376 nan 8.250 nan 0.000 0.466 48 K N 0.747 121.007 120.400 -0.233 0.000 2.404 48 K HA -0.025 4.295 4.320 0.000 0.000 0.194 48 K C 0.208 176.448 176.600 -0.600 0.000 1.023 48 K CA 0.131 56.127 56.287 -0.486 0.000 1.094 48 K CB 0.313 32.661 32.500 -0.253 0.000 0.841 48 K HN -0.021 nan 8.250 nan 0.000 0.523 49 D N 1.295 121.530 120.400 -0.275 0.000 2.885 49 D HA -0.042 4.598 4.640 0.000 0.000 0.234 49 D C 0.920 177.238 176.300 0.030 0.000 1.129 49 D CA 0.124 54.074 54.000 -0.083 0.000 0.991 49 D CB -0.103 40.727 40.800 0.050 0.000 1.137 49 D HN 0.152 nan 8.370 nan 0.000 0.459 50 H N -0.019 119.141 119.070 0.150 0.000 2.460 50 H HA -0.143 4.413 4.556 0.000 0.000 0.297 50 H C 1.182 176.663 175.328 0.257 0.000 1.103 50 H CA 1.126 57.271 56.048 0.163 0.000 1.292 50 H CB -0.013 29.822 29.762 0.121 0.000 1.376 50 H HN 0.503 nan 8.280 nan 0.000 0.531 51 H N 0.214 119.391 119.070 0.179 0.000 2.276 51 H HA -0.020 4.536 4.556 0.000 0.000 0.301 51 H C 2.495 177.904 175.328 0.135 0.000 1.073 51 H CA 1.430 57.559 56.048 0.135 0.000 1.311 51 H CB -0.272 29.545 29.762 0.091 0.000 1.379 51 H HN 0.130 nan 8.280 nan 0.000 0.494 52 S N -0.111 115.751 115.700 0.270 0.000 2.387 52 S HA -0.254 4.216 4.470 0.000 0.000 0.230 52 S C 2.062 176.769 174.600 0.178 0.000 1.035 52 S CA 1.393 59.708 58.200 0.192 0.000 1.014 52 S CB -0.377 62.958 63.200 0.224 0.000 0.836 52 S HN 0.585 nan 8.310 nan 0.000 0.466 53 H N 1.798 120.944 119.070 0.126 0.000 2.387 53 H HA -0.047 4.509 4.556 0.000 0.000 0.299 53 H C 2.376 177.744 175.328 0.066 0.000 1.099 53 H CA 1.892 57.999 56.048 0.099 0.000 1.315 53 H CB -0.180 29.656 29.762 0.124 0.000 1.380 53 H HN 0.370 nan 8.280 nan 0.000 0.513 54 R N 0.229 120.853 120.500 0.207 0.000 2.096 54 R HA -0.086 4.254 4.340 0.000 0.000 0.235 54 R C 2.630 178.932 176.300 0.004 0.000 1.127 54 R CA 1.459 57.619 56.100 0.101 0.000 0.968 54 R CB -0.629 29.706 30.300 0.058 0.000 0.861 54 R HN 0.356 nan 8.270 nan 0.000 0.440 55 G N 1.527 110.336 108.800 0.014 0.000 2.446 55 G HA2 -0.298 3.662 3.960 0.000 0.000 0.217 55 G HA3 -0.298 3.662 3.960 0.000 0.000 0.217 55 G C 1.294 176.164 174.900 -0.050 0.000 1.168 55 G CA 0.888 45.983 45.100 -0.009 0.000 0.771 55 G HN 0.351 nan 8.290 nan 0.000 0.551 56 L N 0.061 121.227 121.223 -0.095 0.000 2.017 56 L HA 0.073 4.413 4.340 0.000 0.000 0.208 56 L C 2.509 179.279 176.870 -0.167 0.000 1.073 56 L CA 1.450 56.203 54.840 -0.146 0.000 0.745 56 L CB -0.783 41.140 42.059 -0.227 0.000 0.894 56 L HN 0.134 nan 8.230 nan 0.000 0.432 57 L N -0.797 120.291 121.223 -0.224 0.000 2.081 57 L HA -0.235 4.105 4.340 0.000 0.000 0.212 57 L C 2.436 179.269 176.870 -0.062 0.000 1.080 57 L CA 2.042 56.802 54.840 -0.133 0.000 0.754 57 L CB -0.569 41.453 42.059 -0.062 0.000 0.893 57 L HN 0.361 nan 8.230 nan 0.000 0.433 58 M N -2.428 117.141 119.600 -0.051 0.000 2.098 58 M HA -0.208 4.272 4.480 0.000 0.000 0.262 58 M C 2.271 178.551 176.300 -0.034 0.000 1.072 58 M CA 1.622 56.902 55.300 -0.032 0.000 1.133 58 M CB -0.383 32.202 32.600 -0.025 0.000 1.344 58 M HN 0.185 nan 8.290 nan 0.000 0.414 59 M N -0.184 119.392 119.600 -0.041 0.000 2.073 59 M HA -0.211 4.269 4.480 0.000 0.000 0.258 59 M C 2.207 178.486 176.300 -0.034 0.000 1.070 59 M CA 1.450 56.728 55.300 -0.038 0.000 1.103 59 M CB -0.796 31.779 32.600 -0.042 0.000 1.321 59 M HN 0.095 nan 8.290 nan 0.000 0.405 60 V N 0.514 120.404 119.914 -0.041 0.000 2.568 60 V HA -0.219 3.901 4.120 0.000 0.000 0.253 60 V C 2.447 178.531 176.094 -0.017 0.000 1.072 60 V CA 2.111 64.393 62.300 -0.030 0.000 1.084 60 V CB -1.455 30.345 31.823 -0.038 0.000 0.676 60 V HN 0.667 nan 8.190 nan 0.000 0.469 61 G N -1.113 107.676 108.800 -0.019 0.000 2.454 61 G HA2 -0.314 3.646 3.960 0.000 0.000 0.214 61 G HA3 -0.314 3.646 3.960 0.000 0.000 0.214 61 G C 1.422 176.318 174.900 -0.007 0.000 1.217 61 G CA 0.876 45.970 45.100 -0.010 0.000 0.799 61 G HN 0.464 nan 8.290 nan 0.000 0.538 62 Q N 0.446 120.238 119.800 -0.013 0.000 2.173 62 Q HA -0.154 4.186 4.340 0.000 0.000 0.208 62 Q C 2.422 178.419 176.000 -0.005 0.000 0.989 62 Q CA 2.151 57.946 55.803 -0.013 0.000 0.872 62 Q CB -0.361 28.364 28.738 -0.021 0.000 0.909 62 Q HN 0.567 nan 8.270 nan 0.000 0.420 63 R N -0.172 120.325 120.500 -0.006 0.000 2.061 63 R HA -0.145 4.195 4.340 0.000 0.000 0.230 63 R C 2.365 178.682 176.300 0.028 0.000 1.140 63 R CA 1.782 57.883 56.100 0.003 0.000 0.940 63 R CB -0.336 29.959 30.300 -0.009 0.000 0.839 63 R HN 0.435 nan 8.270 nan 0.000 0.429 64 R N 0.006 120.522 120.500 0.028 0.000 2.211 64 R HA -0.181 4.159 4.340 0.000 0.000 0.240 64 R C 2.182 178.511 176.300 0.048 0.000 1.144 64 R CA 1.760 57.888 56.100 0.046 0.000 0.992 64 R CB -0.497 29.823 30.300 0.034 0.000 0.869 64 R HN 0.216 nan 8.270 nan 0.000 0.462 65 R N 0.980 121.500 120.500 0.034 0.000 2.119 65 R HA 0.083 4.423 4.340 0.000 0.000 0.222 65 R C 2.189 178.526 176.300 0.061 0.000 1.088 65 R CA 0.720 56.840 56.100 0.033 0.000 0.984 65 R CB -0.050 30.255 30.300 0.009 0.000 0.884 65 R HN 0.250 nan 8.270 nan 0.000 0.447 66 L N 0.218 121.482 121.223 0.068 0.000 2.023 66 L HA -0.150 4.190 4.340 0.000 0.000 0.205 66 L C 2.266 179.248 176.870 0.186 0.000 1.073 66 L CA 1.124 56.035 54.840 0.118 0.000 0.745 66 L CB -0.425 41.684 42.059 0.083 0.000 0.900 66 L HN 0.231 nan 8.230 nan 0.000 0.435 67 L N -0.315 121.001 121.223 0.154 0.000 2.013 67 L HA -0.275 4.065 4.340 0.000 0.000 0.212 67 L C 2.827 179.754 176.870 0.095 0.000 1.073 67 L CA 1.454 56.423 54.840 0.215 0.000 0.753 67 L CB -0.633 41.595 42.059 0.282 0.000 0.890 67 L HN 0.290 nan 8.230 nan 0.000 0.432 68 R N -0.721 119.812 120.500 0.055 0.000 2.154 68 R HA -0.279 4.061 4.340 0.000 0.000 0.248 68 R C 2.378 178.677 176.300 -0.002 0.000 1.155 68 R CA 2.079 58.164 56.100 -0.025 0.000 0.979 68 R CB -0.418 29.890 30.300 0.013 0.000 0.869 68 R HN 0.413 nan 8.270 nan 0.000 0.452 69 Y N 0.403 120.676 120.300 -0.046 0.000 2.206 69 Y HA -0.127 4.423 4.550 0.000 0.000 0.292 69 Y C 2.022 177.906 175.900 -0.027 0.000 1.123 69 Y CA 0.863 58.943 58.100 -0.032 0.000 1.142 69 Y CB -0.405 38.051 38.460 -0.006 0.000 1.006 69 Y HN 0.011 nan 8.280 nan 0.000 0.518 70 L N 1.415 122.588 121.223 -0.085 0.000 1.978 70 L HA -0.316 4.024 4.340 0.000 0.000 0.218 70 L C 2.411 179.164 176.870 -0.194 0.000 1.075 70 L CA 2.728 57.491 54.840 -0.128 0.000 0.767 70 L CB -1.555 40.606 42.059 0.169 0.000 0.890 70 L HN 0.594 nan 8.230 nan 0.000 0.434 71 Q N -0.318 119.303 119.800 -0.298 0.000 2.014 71 Q HA -0.316 4.024 4.340 0.000 0.000 0.207 71 Q C 2.346 178.181 176.000 -0.276 0.000 0.993 71 Q CA 2.574 58.096 55.803 -0.468 0.000 0.850 71 Q CB -0.316 27.847 28.738 -0.958 0.000 0.916 71 Q HN 0.440 nan 8.270 nan 0.000 0.417 72 R N -0.115 120.236 120.500 -0.248 0.000 2.112 72 R HA -0.226 4.114 4.340 0.000 0.000 0.242 72 R C 2.086 178.275 176.300 -0.185 0.000 1.137 72 R CA 2.092 58.090 56.100 -0.171 0.000 0.944 72 R CB -0.075 30.165 30.300 -0.101 0.000 0.857 72 R HN 0.366 nan 8.270 nan 0.000 0.435 73 E N 0.464 120.479 120.200 -0.308 0.000 2.004 73 E HA -0.101 4.249 4.350 0.000 0.000 0.194 73 E C 0.131 176.638 176.600 -0.155 0.000 0.981 73 E CA 0.939 57.177 56.400 -0.269 0.000 0.842 73 E CB -0.473 28.947 29.700 -0.467 0.000 0.796 73 E HN 0.304 nan 8.360 nan 0.000 0.477 74 D N 1.400 121.717 120.400 -0.139 0.000 2.493 74 D HA 0.082 4.722 4.640 0.000 0.000 0.235 74 D C -1.793 174.507 176.300 -0.001 0.000 1.117 74 D CA -2.019 51.950 54.000 -0.051 0.000 0.930 74 D CB 0.981 41.767 40.800 -0.024 0.000 1.010 74 D HN -0.114 nan 8.370 nan 0.000 0.514 75 P HA -0.204 nan 4.420 nan 0.000 0.221 75 P C 0.971 178.345 177.300 0.124 0.000 1.141 75 P CA 0.899 64.030 63.100 0.053 0.000 0.794 75 P CB 0.721 32.428 31.700 0.011 0.000 0.764 76 E N 1.178 121.422 120.200 0.073 0.000 2.011 76 E HA -0.111 4.239 4.350 0.000 0.000 0.191 76 E C 2.300 178.943 176.600 0.071 0.000 0.980 76 E CA 1.159 57.596 56.400 0.063 0.000 0.814 76 E CB -0.844 28.878 29.700 0.035 0.000 0.775 76 E HN 0.003 nan 8.360 nan 0.000 0.454 77 R N -0.646 119.893 120.500 0.065 0.000 2.153 77 R HA -0.236 4.104 4.340 0.000 0.000 0.252 77 R C 2.417 178.767 176.300 0.083 0.000 1.158 77 R CA 1.748 57.888 56.100 0.065 0.000 0.975 77 R CB -0.821 29.517 30.300 0.064 0.000 0.871 77 R HN 0.332 nan 8.270 nan 0.000 0.450 78 Y N 1.624 121.922 120.300 -0.003 0.000 2.062 78 Y HA -0.232 4.318 4.550 0.000 0.000 0.272 78 Y C 2.302 178.210 175.900 0.014 0.000 1.117 78 Y CA 1.525 59.626 58.100 0.002 0.000 1.095 78 Y CB -0.430 38.020 38.460 -0.015 0.000 0.985 78 Y HN -0.170 nan 8.280 nan 0.000 0.479 79 R N 0.325 120.770 120.500 -0.093 0.000 2.226 79 R HA -0.241 4.099 4.340 0.000 0.000 0.246 79 R C 2.327 178.537 176.300 -0.150 0.000 1.161 79 R CA 1.056 57.056 56.100 -0.166 0.000 0.997 79 R CB -0.642 29.672 30.300 0.023 0.000 0.870 79 R HN 0.530 nan 8.270 nan 0.000 0.465 80 A N 1.058 123.827 122.820 -0.084 0.000 1.840 80 A HA -0.106 4.214 4.320 0.000 0.000 0.214 80 A C 2.112 179.666 177.584 -0.050 0.000 1.198 80 A CA 0.802 52.811 52.037 -0.046 0.000 0.608 80 A CB -0.592 18.404 19.000 -0.005 0.000 0.839 80 A HN 0.234 nan 8.150 nan 0.000 0.443 81 L N -0.219 120.977 121.223 -0.045 0.000 1.990 81 L HA -0.247 4.093 4.340 0.000 0.000 0.213 81 L C 2.543 179.394 176.870 -0.032 0.000 1.072 81 L CA 1.719 56.570 54.840 0.018 0.000 0.755 81 L CB -0.450 41.614 42.059 0.008 0.000 0.889 81 L HN 0.465 nan 8.230 nan 0.000 0.432 82 I N 0.041 120.497 120.570 -0.189 0.000 2.053 82 I HA -0.407 3.763 4.170 0.000 0.000 0.236 82 I C 2.596 178.666 176.117 -0.078 0.000 1.038 82 I CA 2.197 63.392 61.300 -0.176 0.000 1.304 82 I CB -0.714 37.100 38.000 -0.310 0.000 1.023 82 I HN 0.430 nan 8.210 nan 0.000 0.395 83 E N 1.622 121.773 120.200 -0.081 0.000 2.114 83 E HA -0.349 4.001 4.350 0.000 0.000 0.199 83 E C 2.119 178.712 176.600 -0.012 0.000 1.008 83 E CA 1.825 58.201 56.400 -0.041 0.000 0.810 83 E CB -0.528 29.148 29.700 -0.041 0.000 0.739 83 E HN 0.492 nan 8.360 nan 0.000 0.456 84 K N 0.497 120.898 120.400 0.003 0.000 2.147 84 K HA -0.101 4.219 4.320 0.000 0.000 0.205 84 K C 1.841 178.504 176.600 0.106 0.000 1.049 84 K CA 0.954 57.260 56.287 0.031 0.000 0.936 84 K CB 0.065 32.588 32.500 0.038 0.000 0.722 84 K HN 0.159 nan 8.250 nan 0.000 0.446 85 L N -2.067 119.225 121.223 0.114 0.000 2.452 85 L HA 0.198 4.538 4.340 0.000 0.000 0.194 85 L C 1.460 178.357 176.870 0.044 0.000 1.251 85 L CA 0.671 55.576 54.840 0.108 0.000 2.559 85 L CB 0.069 42.159 42.059 0.051 0.000 2.362 85 L HN 0.341 nan 8.230 nan 0.000 1.086 86 G N -1.134 107.674 108.800 0.013 0.000 4.496 86 G HA2 0.182 4.142 3.960 0.000 0.000 0.211 86 G HA3 0.182 4.142 3.960 0.000 0.000 0.211 86 G C 0.032 174.929 174.900 -0.005 0.000 0.831 86 G CA -0.513 44.590 45.100 0.004 0.000 0.815 86 G HN 0.094 nan 8.290 nan 0.000 0.528 87 I N 0.542 121.103 120.570 -0.015 0.000 3.060 87 I HA 0.282 4.452 4.170 0.000 0.000 0.285 87 I C 0.944 177.056 176.117 -0.009 0.000 1.190 87 I CA -0.313 60.979 61.300 -0.012 0.000 1.363 87 I CB 0.399 38.388 38.000 -0.018 0.000 1.396 87 I HN 0.031 nan 8.210 nan 0.000 0.607 88 R N 1.491 121.997 120.500 0.009 0.000 3.249 88 R HA -0.092 4.248 4.340 0.000 0.000 0.273 88 R C -0.075 176.234 176.300 0.014 0.000 1.106 88 R CA 0.571 56.682 56.100 0.018 0.000 0.736 88 R CB -2.531 27.776 30.300 0.012 0.000 1.308 88 R HN 1.042 nan 8.270 nan 0.000 0.409 89 G N 0.000 108.808 108.800 0.014 0.000 5.446 89 G HA2 0.000 3.960 3.960 0.000 0.000 0.244 89 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 89 G CA 0.000 45.108 45.100 0.013 0.000 0.502 89 G HN 0.000 nan 8.290 nan 0.000 0.925